=============================================================== 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: Nov 20 23:34:44 2022 Job started on host node160 This run uses 72 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 72 processors no INCOOR file: try ZMAT no ZMAT file: try CAR Geometry is read from file: Au40MET24-R-170step.car INCOOR, atomic coordinates in au (for archive): ______________________________________________________________________>8 $coordinates Au 16.73769928151259 20.97339694999579 17.71956720476369 S 14.62649339206956 23.01388929351075 21.17349724501779 Au 15.95425263351118 18.76813061164425 8.71879397078526 S 13.04725314902015 18.60855796513450 5.29495388088243 Au 17.98864181359792 24.46202706732283 13.22441023758463 Au 21.52256616036421 25.69742558157797 16.83059598605073 Au 14.26693208043947 24.48713538024491 9.59795604448203 Au 14.53245823525551 15.33967392837696 13.21052089418511 Au 11.69328714221342 17.77501069023738 16.82466253892580 Au 16.37361971219642 12.06928375722109 9.61369953991223 Au 23.28350445661331 22.48025162878008 13.22965158385464 Au 27.77759214494125 20.57254064766312 14.66580593534509 Au 22.29752203644972 27.26299684597075 11.80163513383105 Au 26.09756620305313 20.11677533865561 9.63908368859788 Au 13.58957863685841 20.89285575296358 13.20743846363688 S 9.85772240288621 15.29542937565973 20.16410922131116 S 28.63953766657557 18.34396088849864 6.31008374104382 Au 24.17315317048797 16.90763847988444 13.24715170066050 Au 21.73116280955310 19.71714071780659 17.72413167192271 S 24.51028959541128 20.50664951084095 21.16206786771929 Au 20.28493664489453 21.57504202371067 8.71702546492200 S 21.64063179078988 24.19667166060054 5.21506370016946 Au 23.44094402562658 13.24751897082262 16.85905718712405 S 21.12593960556096 31.31370074298747 10.27545097185806 S 20.27271564998392 28.52730941904726 20.16513937149313 Au 19.79886093764490 13.31999178563265 13.22985768683446 S 26.54603437053378 12.93318655890992 20.20497914268836 Au 24.45415379365388 11.77832461563744 11.83353188156605 S 28.59558948716542 10.80135120588228 10.31611996999475 S 31.49898932117808 18.59924732609063 16.19860076181497 Au 15.88211706300486 10.38243563379090 14.64275202495171 S 12.30291981991754 8.12877683167228 16.13100308324918 S 13.60362675504695 10.76875856272229 6.24972193152502 S 14.55568367042007 27.54741267289661 6.24518601812775 Au 18.14351616443419 16.01052885325802 17.72720745630416 S 17.46969478338692 13.13881232052482 21.16610342510237 Au 20.52781580971287 16.40787744595746 8.73644427735436 S 22.10401069864061 13.94932834473453 5.31003013858434 Au 13.01125906497559 25.74750955431734 14.61748397159056 Au 9.92900541967179 17.62659664216968 11.80776098909058 S 7.06133949032107 14.51161032122058 10.23980153984363 S 12.84619214558209 29.96617183122278 16.12901244574911 Au 11.01855446719853 11.75689151956201 18.05424482954699 Au 10.37302792896462 12.61092625835353 8.34790568800511 Au 16.62900365398729 29.27576803350882 18.05531669165372 Au 17.77440047688463 29.43328845634408 8.34061111083660 Au 28.99688089137946 15.68720155852940 18.11677075531386 Au 28.63517996380051 14.61898366769199 8.40915394159298 Au 21.04385515990932 10.21559612294627 7.19874255968243 S 20.02867828903111 6.45161458642315 9.08006888228604 Au 20.83266969364358 7.06588184201526 13.25114634358325 Au 19.64960231428016 9.96919715424752 19.27828717449372 S 21.78143750668108 6.69718302804887 17.42747154976312 Au 25.37955521118598 25.06496862544029 7.20061696768745 S 29.12377828535166 26.09915376386046 9.03442196759090 Au 28.21000988389502 26.49175071769738 13.24566133035750 Au 26.22258961798813 23.99752839658755 19.28904273025810 S 27.99950313544379 27.45472934111470 17.46091073542504 Au 10.32738157740787 21.37846839038519 7.16356290413404 S 7.53664260592531 24.09049786125068 8.98471584936968 Au 7.66711846276657 23.12556466953584 13.20283001121257 Au 10.81587942600041 22.71327874235056 19.24249369432596 S 6.94425353927203 22.47414834440939 17.41719582569749 Au 18.89677419381417 18.90669505754914 13.22284558025793 C 5.07981136212603 15.97741930386243 7.84178212573927 C 13.36959214911074 7.37001936478705 6.48427849493476 C 6.48104900589948 15.75789691962298 19.92527906494646 C 13.26323374430545 5.93579926325882 18.58252939338407 C 4.76804116183606 24.84151861741511 18.57464304092061 C 4.34349534728679 23.64635012925617 7.84988167143497 C 14.57403805681800 20.16504524423484 2.68840074357941 C 14.74466733403781 20.80696409120572 23.76296353350067 C 10.44043970383314 30.23079584023538 18.55689144503121 C 22.37773066814010 31.20774593832905 19.95680601406579 C 23.32599579324136 32.31124047301849 7.84217361652113 C 11.72024503780842 29.43861948523653 6.47335220619444 C 22.24670498981359 22.02581205335609 2.68744305872516 C 30.40435290415571 29.05486299713495 7.88868353134303 C 31.15606907764441 28.08576754001063 18.60730607448902 C 22.54782773234270 21.51555718128442 23.74692230982975 C 32.92666517263407 20.54324195020682 18.63116715116108 C 27.75416723217666 9.73563075819440 19.98749652126932 C 28.31728549751070 8.35409206930269 7.91767434706015 C 31.69756135499854 19.84243020051082 6.57315467297142 C 19.98593268030431 14.49746822884157 2.70742761358536 C 21.91794204717479 3.87796095167747 7.86759662364508 C 20.71718704671021 3.67144710571123 18.59769558126255 C 19.29366419911596 14.38970223507592 23.75479989963317 H 4.25273827948450 14.49685873547448 6.63932904572466 H 6.09503321793464 17.36754731199774 6.68580137767339 H 3.58326377497132 16.91909205134652 8.93233145254712 H 12.91147365675635 6.76074688211044 8.41054074734543 H 15.11159554832440 6.44474529022934 5.84212490051546 H 11.82124278092589 6.84431254612146 5.20198002260607 H 5.65239584198663 14.32066741223317 21.17458581986237 H 5.79127184514802 15.47616655603719 17.99273511156274 H 5.92573948575640 17.63649192279238 20.60746751454777 H 14.17617116326507 4.29056309051471 17.70793224038060 H 11.50804300471210 5.31436214675328 19.50552011186495 H 14.48364616914074 6.78170561157506 20.02974177965110 H 4.68137995257750 24.78799686246806 20.64876892465000 H 2.91997536262762 24.34845591426969 17.76487135526510 H 5.31580555925180 26.72651697267686 17.92401541377941 H 3.57336042332834 21.85250010014225 8.52850225008216 H 4.29586410488711 23.71642686204657 5.77477420348503 H 3.23573757723128 25.21034690407722 8.65008353454967 H 13.15947381496724 20.23898698095636 1.17106972362461 H 16.22034900373680 19.08972891468288 2.03680407244023 H 15.12600077561768 22.09221147926274 3.19644293911079 H 16.68317818647832 20.93106838492751 24.47746015633975 H 14.37374070493513 18.87936713090215 23.11226199161183 H 13.40714436336796 21.35988631277619 25.25178326141175 H 10.51728350619289 28.73360161336714 19.98871327434723 H 8.57033400048300 30.30229232993266 17.65918816472208 H 10.79413195508683 32.04445126494476 19.50529326914091 H 22.48154915064230 31.95929492774748 18.02892355393926 H 24.27901856653423 30.73215195041048 20.63554214001689 H 21.55968877751226 32.63988871873014 21.21955580064447 H 22.39907687649802 33.89248431330974 6.86312440875808 H 23.75122447733344 30.85015026879158 6.43469436798354 H 25.06640680339744 33.00622352877786 8.73341846111110 H 10.05042522515219 28.39202153525543 5.82524331185730 H 12.04074205570456 31.04624347893403 5.19896139110154 H 11.41564866874649 30.13357448612184 8.40067716120930 H 23.38736669761365 22.78125680766750 1.12840737434115 H 20.47382742280405 21.45240176317888 1.79377286403733 H 23.22652584456307 20.42298236475757 3.54122303219941 H 30.49310559803873 29.04791003709640 5.81400936058602 H 32.31563093797538 29.18910663149820 8.69151801160671 H 29.27310996741812 30.64975568672013 8.55773663826870 H 31.70585541020430 29.90870861780505 17.77832464625100 H 32.47246760120683 26.62899172981544 17.96165141282384 H 31.16758092448073 28.20353331436396 20.68061862009421 H 21.34327726230950 19.97363377387528 24.42702064107860 H 21.39601842241692 23.14410254267132 23.20272468354754 H 23.85542886458708 22.08427159085816 25.25424068205168 H 33.94458620552523 22.11356386702509 17.73435676266655 H 34.30364516181088 19.32300485794087 19.59457272985044 H 31.58959894309946 21.24405513231523 20.05135372885563 H 28.08563665002031 9.13237374620517 18.03228308069838 H 26.27775404193578 8.55220299105140 20.84016224419013 H 29.51525199164907 9.63120624052392 21.08553638417568 H 28.22623103783894 6.59187699849451 9.01427904423280 H 30.02252531620169 8.36477584948940 6.72827978668502 H 26.61546113013376 8.55518178901895 6.74935276899116 H 31.63331788928202 21.81218255516002 5.92848999346969 H 32.93864125336972 18.76325655254389 5.30399167748892 H 32.43953901387470 19.75264679708690 8.50470284084274 H 20.59891869402476 13.20060495129697 1.20694290677115 H 20.12024993272821 16.44375454461653 2.01139135109557 H 18.03229433401745 14.05809384299359 3.22504006629456 H 21.48456990393132 3.72303553477213 5.84364431590900 H 21.44083264252316 2.10743925709508 8.84621768371889 H 23.93184559073230 4.26045430337341 8.12045005396895 H 21.14986405230889 3.62633444493751 20.62701410270179 H 21.70259897178475 2.13081365370090 17.61216937122115 H 18.68368206569791 3.45356952775261 18.31119873312579 H 21.14889293906078 15.05926178671336 23.13003007725139 H 19.48598149079628 12.97120762744683 25.25932490704303 H 18.18429152958527 15.99596422000718 24.44584048213892 $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 <-- <-- # Internal constraints <-- Opt_constraint <-- 13 6 39 7 30.847880 7 39 9 40 -34.876723 40 9 31 10 31.359268 10 31 23 28 -34.558392 28 23 12 14 30.965306 14 12 6 13 -34.424046 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 ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.857209 11.098644 9.376791 2 S 7.740007 12.178426 11.204532 3 Au 8.442627 9.931667 4.613787 4 S 6.904309 9.847225 2.801969 5 Au 9.519179 12.944747 6.998057 6 Au 11.389252 13.598492 8.906368 7 Au 7.549735 12.958034 5.079020 8 Au 7.690246 8.117406 6.990707 9 Au 6.187821 9.406131 8.903228 10 Au 8.664546 6.386790 5.087351 11 Au 12.321100 11.896037 7.000830 12 Au 14.699269 10.886520 7.760810 13 Au 11.799341 14.426957 6.245156 14 Au 13.810237 10.645339 5.100783 15 Au 7.191295 11.056023 6.989075 16 S 5.216482 8.093993 10.670387 17 S 15.155391 9.707206 3.339153 18 Au 12.791882 8.947137 7.010091 19 Au 11.499636 10.433862 9.379207 20 S 12.970287 10.851652 11.198484 21 Au 10.734326 11.417021 4.612851 22 S 11.451729 12.804327 2.759693 23 Au 12.404413 7.010285 8.921429 24 S 11.179366 16.570497 5.437534 25 S 10.727859 15.096002 10.670932 26 Au 10.477106 7.048636 7.000939 27 S 14.047556 6.843948 10.692015 28 Au 12.940581 6.232821 6.262035 29 S 15.132134 5.715829 5.459056 30 S 16.668547 9.842298 8.571930 31 Au 8.404454 5.494148 7.748611 32 S 6.510425 4.301563 8.536159 33 S 7.198729 5.698582 3.307210 34 S 7.702536 14.577463 3.304810 35 Au 9.601135 8.472407 9.380834 36 S 9.244564 6.952760 11.200620 37 Au 10.862852 8.682675 4.623127 38 S 11.696939 7.381667 2.809947 39 Au 6.885262 13.624995 7.735239 40 Au 5.254203 9.327593 6.248398 41 S 3.736700 7.679213 5.418670 42 S 6.797912 15.857415 8.535106 43 Au 5.830768 6.221479 9.553895 44 Au 5.489170 6.673415 4.417521 45 Au 8.799690 15.492069 9.554462 46 Au 9.405808 15.575425 4.413661 47 Au 15.344489 8.301310 9.586982 48 Au 15.153085 7.736033 4.449933 49 Au 11.135929 5.405861 3.809411 50 S 10.598720 3.414047 4.804966 51 Au 11.024174 3.739104 7.012205 52 Au 10.398122 5.275472 10.201630 53 S 11.526240 3.543997 9.222221 54 Au 13.430282 13.263810 3.810402 55 S 15.411640 13.811077 4.780810 56 Au 14.928094 14.018831 7.009302 57 Au 13.876397 12.698945 10.207322 58 S 14.816699 14.528417 9.239916 59 Au 5.465015 11.312998 3.790794 60 S 3.988220 12.748142 4.754507 61 Au 4.057264 12.237522 6.986637 62 Au 5.723517 12.019349 10.182689 63 S 3.674741 11.892807 9.216783 64 Au 9.999742 10.004992 6.997229 65 C 2.688120 8.454886 4.149692 66 C 7.074883 3.900046 3.431332 67 C 3.429623 8.338720 10.544004 68 C 7.018601 3.141090 9.833451 69 C 2.523139 13.145566 9.829278 70 C 2.298479 12.513110 4.153978 71 C 7.712249 10.670882 1.422640 72 C 7.802542 11.010571 12.574819 73 C 5.524843 15.997448 9.819884 74 C 11.841785 16.514428 10.560687 75 C 12.343585 17.098372 4.149900 76 C 6.202087 15.578247 3.425550 77 C 11.772449 11.655558 1.422134 78 C 16.089291 15.375171 4.174512 79 C 16.487082 14.862348 9.846562 80 C 11.931797 11.385543 12.566330 81 C 17.424041 10.871015 9.859189 82 C 14.686873 5.151874 10.576928 83 C 14.984862 4.420795 4.189853 84 C 16.773627 10.500162 3.478364 85 C 10.576100 7.671730 1.432709 86 C 11.598475 2.052129 4.163353 87 C 10.963063 1.942846 9.841477 88 C 10.209767 7.614702 12.570499 89 H 2.250452 7.671407 3.513382 90 H 3.225353 9.190510 3.537974 91 H 1.896182 8.953198 4.726786 92 H 6.832458 3.577633 4.450666 93 H 7.996712 3.410412 3.091519 94 H 6.255532 3.621854 2.752769 95 H 2.991119 7.578171 11.205108 96 H 3.064609 8.189635 9.521345 97 H 3.135766 9.332830 10.905002 98 H 7.501707 2.270468 9.370634 99 H 6.089794 2.812239 10.321877 100 H 7.664415 3.588724 10.599283 101 H 2.477280 13.117243 10.926858 102 H 1.545184 12.884648 9.400765 103 H 2.813003 14.143064 9.484980 104 H 1.890941 11.563845 4.513089 105 H 2.273273 12.550193 3.055879 106 H 1.712279 13.340741 4.577427 107 H 6.963694 10.710011 0.619703 108 H 8.583439 10.101850 1.077830 109 H 8.004335 11.690695 1.691485 110 H 8.828358 11.076244 12.952914 111 H 7.606256 9.990531 12.230482 112 H 7.094755 11.303165 13.362668 113 H 5.565507 15.205167 10.577572 114 H 4.535225 16.035283 9.344840 115 H 5.712009 16.957193 10.321757 116 H 11.896723 16.912131 9.540495 117 H 12.847903 16.262754 10.919859 118 H 11.408896 17.272285 11.228905 119 H 11.853081 17.935130 3.631809 120 H 12.568607 16.325196 3.405094 121 H 13.264571 17.466141 4.621526 122 H 5.318456 15.024411 3.082586 123 H 6.371686 16.428965 2.751172 124 H 6.040901 15.946001 4.445447 125 H 12.376061 12.055322 0.597127 126 H 10.834283 11.352122 0.949224 127 H 12.290948 10.807377 1.873935 128 H 16.136257 15.371492 3.076641 129 H 17.100695 15.446210 4.599353 130 H 15.490663 16.219152 4.528559 131 H 16.778016 15.827007 9.407884 132 H 17.183690 14.091456 9.504897 133 H 16.493174 14.924667 10.943712 134 H 11.294376 10.569592 12.926223 135 H 11.322285 12.247332 12.278353 136 H 12.623749 11.686493 13.363969 137 H 17.962701 11.701994 9.384617 138 H 18.152707 10.225294 10.369001 139 H 16.716496 11.241870 10.610719 140 H 14.862279 4.832644 9.542273 141 H 13.905589 4.525631 11.028139 142 H 15.618799 5.096615 11.157985 143 H 14.936678 3.488271 4.770151 144 H 15.887236 4.426449 3.560452 145 H 14.084295 4.527207 3.571604 146 H 16.739631 11.542510 3.137222 147 H 17.430378 9.929088 2.806752 148 H 17.166265 10.452651 4.500495 149 H 10.900478 6.985459 0.638687 150 H 10.647178 8.701660 1.064382 151 H 9.542279 7.439223 1.706618 152 H 11.369145 1.970146 3.092323 153 H 11.346000 1.115209 4.681217 154 H 12.664187 2.254535 4.297157 155 H 11.192026 1.918974 10.915346 156 H 11.484521 1.127578 9.319959 157 H 9.886979 1.827550 9.689869 158 H 11.191512 7.969018 12.239885 159 H 10.311537 6.864067 13.366659 160 H 9.622713 8.464700 12.936182 ---------------------------------------------------------------------- internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) scale atom vdw radii 1.50000000000000 1 Schmidt-Orthogonalized Set of 468 Active and 6 Constraint Vectors *** OPTIMIZATION USES DELOCALIZED INTERNALS *** The preliminary size of active space is : 468 There are : 474 degrees of freedom There are likely: 1335 primitive internals 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: 88.7 MB integer arrays : 1.1 MB min recommended for all-incl workspace : 92.8 MB Total memory allocated for arrays : 182.7 MB Memory for temporary file storage on disk : 113.4 MB Total memory allocated : 296.1 MB Max memory requested : 6000.0 MB Total Energy Binding E Cnvgnce Time Iter Ef -18981.152966Ha -22.9705556Ha 1.36E-01 0.0m 1 Ef -18979.157652Ha -20.9752422Ha 8.39E-02 0.1m 2 Ef -18978.677141Ha -20.4947310Ha 4.96E-02 0.1m 3 Ef -18978.618098Ha -20.4356882Ha 2.94E-02 0.1m 4 Ef -18978.565783Ha -20.3833726Ha 1.03E-02 0.1m 5 Ef -18978.558016Ha -20.3756055Ha 3.35E-03 0.1m 6 Ef -18978.557055Ha -20.3746453Ha 1.72E-03 0.2m 7 Ef -18978.556768Ha -20.3743579Ha 7.43E-04 0.2m 8 Ef -18978.556645Ha -20.3742346Ha 3.80E-04 0.2m 9 Ef -18978.556591Ha -20.3741807Ha 1.91E-04 0.2m 10 Ef -18978.556566Ha -20.3741562Ha 6.60E-05 0.2m 11 Ef -18978.556565Ha -20.3741549Ha 3.07E-05 0.3m 12 Ef -18978.556564Ha -20.3741539Ha 1.68E-05 0.3m 13 Ef -18978.556563Ha -20.3741531Ha 1.01E-05 0.3m 14 Ef -18978.556562Ha -20.3741517Ha 5.48E-06 0.3m 15 Ef -18978.556561Ha -20.3741509Ha 2.40E-06 0.3m 16 Ef -18978.556561Ha -20.3741507Ha 1.37E-06 0.4m 17 Ef -18978.556561Ha -20.3741507Ha 7.93E-07 0.4m 18 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16012Ha -4.357eV Energy of Lowest Unoccupied Molecular Orbital: -0.11095Ha -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 16.737699 20.973397 17.719567 0.006406 -0.009225 0.002819 df S 14.626493 23.013889 21.173497 -0.014493 -0.015523 -0.003422 df Au 15.954253 18.768131 8.718794 0.009152 0.002274 -0.003780 df S 13.047253 18.608558 5.294954 -0.002488 0.023090 0.001847 df Au 17.988642 24.462027 13.224410 -0.001056 0.006701 0.000001 df Au 21.522566 25.697426 16.830596 0.000912 0.000221 -0.005797 df Au 14.266932 24.487135 9.597956 -0.000922 -0.000365 0.005355 df Au 14.532458 15.339674 13.210521 -0.004778 -0.004156 -0.000194 df Au 11.693287 17.775011 16.824663 -0.000637 0.000681 -0.005628 df Au 16.373620 12.069284 9.613700 0.000221 -0.000788 0.005807 df Au 23.283504 22.480252 13.229652 0.002478 0.002070 -0.000123 df Au 27.777592 20.572541 14.665806 -0.003462 -0.002910 -0.000758 df Au 22.297522 27.262997 11.801635 -0.002764 -0.002561 0.000808 df Au 26.097566 20.116775 9.639084 0.000437 0.001007 0.006037 df Au 13.589579 20.892856 13.207438 -0.002544 0.001336 0.000158 df S 9.857722 15.295429 20.164109 -0.006643 -0.019759 -0.013464 df S 28.639538 18.343961 6.310084 0.012669 -0.017937 0.014074 df Au 24.173153 16.907638 13.247152 0.005797 -0.002254 0.000245 df Au 21.731163 19.717141 17.724132 -0.009596 -0.000434 0.004153 df S 24.510290 20.506650 21.162068 -0.005761 0.021766 -0.001702 df Au 20.284937 21.575042 8.717025 -0.002975 -0.010840 -0.000658 df S 21.640632 24.196672 5.215064 0.018806 -0.014916 0.001131 df Au 23.440944 13.247519 16.859057 -0.000890 -0.000561 -0.006181 df S 21.125940 31.313701 10.275451 -0.012199 -0.006547 -0.013618 df S 20.272716 28.527309 20.165139 -0.014140 0.016297 -0.013919 df Au 19.798861 13.319992 13.229858 -0.000101 -0.002733 -0.000167 df S 26.546034 12.933187 20.204979 0.019593 0.006074 -0.014538 df Au 24.454154 11.778325 11.833532 -0.002009 0.003692 0.000365 df S 28.595589 10.801351 10.316120 -0.000295 0.013976 -0.013754 df S 31.498989 18.599247 16.198601 -0.009469 -0.010771 0.014789 df Au 15.882117 10.382436 14.642752 -0.000947 0.003990 -0.000156 df S 12.302920 8.128777 16.131003 -0.004027 0.011830 0.013767 df S 13.603627 10.768759 6.249722 -0.022948 -0.001974 0.015065 df S 14.555684 27.547413 6.245186 0.008985 0.019895 0.014602 df Au 18.143516 16.010529 17.727207 0.004478 0.009872 0.002850 df S 17.469695 13.138812 21.166103 0.020143 -0.004806 -0.002544 df Au 20.527816 16.407877 8.736444 -0.007019 0.006372 -0.003341 df S 22.104011 13.949328 5.310030 -0.018013 -0.013121 0.000805 df Au 13.011259 25.747510 14.617484 0.003661 -0.001210 -0.000370 df Au 9.929005 17.626597 11.807761 0.004207 -0.000788 0.000911 df S 7.061339 14.511610 10.239802 0.014321 -0.007065 -0.014158 df S 12.846192 29.966172 16.129012 0.013130 -0.002982 0.014216 df Au 11.018554 11.756892 18.054245 0.002064 0.004186 -0.001048 df Au 10.373028 12.610926 8.347906 0.001710 0.002560 0.002388 df Au 16.629004 29.275768 18.055317 0.002223 -0.003822 -0.001440 df Au 17.774400 29.433288 8.340611 -0.000817 -0.004397 0.000268 df Au 28.996881 15.687202 18.116771 -0.006798 -0.001975 0.000877 df Au 28.635180 14.618984 8.409154 -0.003020 0.000333 0.002640 df Au 21.043855 10.215596 7.198743 -0.003407 0.001936 0.001138 df S 20.028678 6.451615 9.080069 0.021331 0.008373 0.008642 df Au 20.832670 7.065882 13.251146 -0.000885 0.002354 -0.000693 df Au 19.649602 9.969197 19.278287 0.001058 0.004930 0.000063 df S 21.781438 6.697183 17.427472 -0.023787 0.002760 -0.006866 df Au 25.379555 25.064969 7.200617 0.004014 -0.004485 0.003415 df S 29.123778 26.099154 9.034422 -0.018470 0.013464 0.005194 df Au 28.210010 26.491751 13.245661 -0.001916 -0.001436 0.000088 df Au 26.222590 23.997528 19.289043 -0.003048 0.003995 -0.002257 df S 27.999503 27.454729 17.460911 0.009357 -0.020672 -0.006278 df Au 10.327382 21.378468 7.163563 0.001983 0.004097 0.001963 df S 7.536643 24.090498 8.984716 -0.001526 -0.022272 0.005839 df Au 7.667118 23.125565 13.202830 0.001838 -0.001096 0.000171 df Au 10.815879 22.713279 19.242494 0.000484 -0.004467 -0.001732 df S 6.944254 22.474148 17.417196 0.014887 0.018204 -0.004987 df Au 18.896774 18.906695 13.222846 -0.000083 0.000033 0.000143 df C 5.079811 15.977419 7.841782 0.005141 -0.001679 0.001302 df C 13.369592 7.370019 6.484278 0.009695 0.009540 0.000387 df C 6.481049 15.757897 19.925279 0.010694 0.007554 -0.000523 df C 13.263234 5.935799 18.582529 0.005005 0.004910 -0.010554 df C 4.768041 24.841519 18.574643 0.003702 -0.008633 0.002538 df C 4.343495 23.646350 7.849882 0.007992 0.004068 -0.002543 df C 14.574038 20.165045 2.688401 0.001213 -0.010705 0.008978 df C 14.744667 20.806964 23.762964 -0.002808 0.008038 -0.004314 df C 10.440440 30.230796 18.556891 0.001577 -0.007309 -0.009916 df C 22.377731 31.207746 19.956806 0.001207 -0.013571 -0.000282 df C 23.325996 32.311240 7.842174 0.000705 -0.007291 0.010204 df C 11.720245 29.438619 6.473352 0.003034 -0.013191 0.000080 df C 22.246705 22.025812 2.687443 -0.007292 0.013902 0.008471 df C 30.404353 29.054863 7.888684 -0.000735 -0.008691 -0.002492 df C 31.156069 28.085768 18.607306 -0.009464 0.001341 0.002744 df C 22.547828 21.515557 23.746922 0.002092 -0.010775 -0.008775 df C 32.926665 20.543242 18.631167 -0.006946 0.001480 -0.009850 df C 27.754167 9.735631 19.987497 -0.002309 0.004859 0.000401 df C 28.317285 8.354092 7.917674 -0.001063 0.005542 0.001193 df C 31.697561 19.842430 6.573155 -0.012875 0.003932 0.000607 df C 19.985933 14.497468 2.707428 0.008852 0.007131 0.009514 df C 21.917942 3.877961 7.867597 -0.010107 0.002889 0.002885 df C 20.717187 3.671447 18.597696 0.008853 0.005719 -0.002743 df C 19.293664 14.389702 23.754800 -0.005064 -0.006187 -0.005298 df H 4.252738 14.496859 6.639329 -0.000362 -0.001343 -0.000863 df H 6.095033 17.367547 6.685801 -0.001149 0.000990 -0.000312 df H 3.583264 16.919092 8.932331 0.001031 -0.000678 0.003757 df H 12.911474 6.760747 8.410541 -0.001425 0.000266 0.000063 df H 15.111596 6.444745 5.842125 -0.002122 -0.004447 -0.001254 df H 11.821243 6.844313 5.201980 0.000019 0.003012 -0.001398 df H 5.652396 14.320667 21.174586 0.003258 -0.000576 0.001235 df H 5.791272 15.476167 17.992735 -0.000215 -0.001292 0.000162 df H 5.925739 17.636492 20.607468 -0.004686 -0.001067 0.001136 df H 14.176171 4.290563 17.707932 -0.000898 -0.001727 0.001179 df H 11.508043 5.314362 19.505520 -0.000915 0.002058 -0.000508 df H 14.483646 6.781706 20.029742 -0.002214 -0.001298 0.003080 df H 4.681380 24.787997 20.648769 -0.001273 0.001542 0.001698 df H 2.919975 24.348456 17.764871 0.000155 -0.001377 -0.001832 df H 5.315806 26.726517 17.924015 0.000309 -0.001885 -0.001955 df H 3.573360 21.852500 8.528502 0.001936 0.001635 0.002090 df H 4.295864 23.716427 5.774774 -0.001872 -0.000494 -0.001838 df H 3.235738 25.210347 8.650084 0.000958 0.000789 0.001959 df H 13.159474 20.238987 1.171070 -0.001850 -0.000991 0.002237 df H 16.220349 19.089729 2.036804 0.000437 0.002377 -0.003082 df H 15.126001 22.092211 3.196443 -0.002459 -0.001810 0.000393 df H 16.683178 20.931068 24.477460 -0.000455 0.001153 -0.002994 df H 14.373741 18.879367 23.112262 0.002322 0.001685 -0.001198 df H 13.407144 21.359886 25.251783 -0.000095 -0.000187 0.001686 df H 10.517284 28.733602 19.988713 -0.000156 0.002889 0.002986 df H 8.570334 30.302292 17.659188 -0.001536 0.002059 0.001115 df H 10.794132 32.044451 19.505293 0.002494 -0.000389 -0.000706 df H 22.481549 31.959295 18.028924 -0.001248 0.000680 -0.000096 df H 24.279019 30.732152 20.635542 0.001449 0.004715 0.001366 df H 21.559689 32.639889 21.219556 -0.001760 -0.002257 0.001415 df H 22.399077 33.892484 6.863124 -0.002190 -0.001123 0.000732 df H 23.751224 30.850150 6.434694 -0.000453 0.002694 -0.003253 df H 25.066407 33.006224 8.733418 0.000544 0.002139 -0.001213 df H 10.050425 28.392022 5.825243 -0.003098 0.004047 -0.001112 df H 12.040742 31.046243 5.198961 0.002715 -0.001595 -0.001170 df H 11.415649 30.133574 8.400677 0.001047 0.000915 -0.000052 df H 23.387367 22.781257 1.128407 -0.004703 -0.007239 -0.005213 df H 20.473827 21.452402 1.793773 0.005967 0.002570 -0.005587 df H 23.226526 20.422982 3.541223 -0.000495 0.007074 0.006196 df H 30.493106 29.047910 5.814009 0.000673 0.001830 -0.001722 df H 32.315631 29.189107 8.691518 0.000408 -0.001251 0.001996 df H 29.273110 30.649756 8.557737 0.000698 -0.002358 0.001872 df H 31.705855 29.908709 17.778325 -0.001094 0.000362 -0.001920 df H 32.472468 26.628992 17.961651 -0.001876 0.000988 -0.002064 df H 31.167581 28.203533 20.680619 0.002092 0.000346 0.001655 df H 21.343277 19.973634 24.427021 -0.001313 0.002317 0.003116 df H 21.396018 23.144103 23.202725 0.003030 -0.000981 -0.000313 df H 23.855429 22.084272 25.254241 0.002187 -0.000523 -0.002466 df H 33.944586 22.113564 17.734357 0.002111 0.000127 0.001126 df H 34.303645 19.323005 19.594573 -0.001791 -0.001700 -0.000799 df H 31.589599 21.244055 20.051354 0.002671 -0.001076 0.002871 df H 28.085637 9.132374 18.032283 0.000227 -0.000984 -0.000246 df H 26.277754 8.552203 20.840162 -0.002874 0.002387 0.000363 df H 29.515252 9.631206 21.085536 0.001653 0.001004 0.000597 df H 28.226231 6.591877 9.014279 0.000109 0.001341 0.004162 df H 30.022525 8.364776 6.728280 0.001513 0.000313 -0.000938 df H 26.615461 8.555182 6.749353 -0.000430 -0.001436 -0.000450 df H 31.633318 21.812183 5.928490 0.004716 0.000190 -0.001198 df H 32.938641 18.763257 5.303992 -0.002400 -0.001433 -0.001430 df H 32.439539 19.752647 8.504703 0.000483 -0.001258 -0.000239 df H 20.598919 13.200605 1.206943 0.001988 -0.001069 0.001956 df H 20.120250 16.443755 2.011391 -0.002903 -0.001110 -0.003673 df H 18.032294 14.058094 3.225040 0.002481 -0.000935 -0.000053 df H 21.484570 3.723036 5.843644 -0.000627 0.001569 -0.000874 df H 21.440833 2.107439 8.846218 0.002740 -0.002826 0.000178 df H 23.931846 4.260454 8.120450 -0.002329 0.000520 0.001012 df H 21.149864 3.626334 20.627014 0.000142 0.001473 0.000586 df H 21.702599 2.130814 17.612169 -0.001869 -0.003141 -0.000214 df H 18.683682 3.453570 18.311199 0.002127 0.001181 -0.001124 df H 21.148893 15.059262 23.130030 -0.002234 0.001401 -0.000424 df H 19.485981 12.971208 25.259325 0.000032 -0.000114 0.001831 df H 18.184292 15.995964 24.445840 -0.000858 -0.001066 -0.003101 df binding energy -20.7744214Ha -565.30101eV -13036.407kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.8044078Ha Electrostatic = -1.5178084Ha Exchange-correlation = 7.6421432Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.4002706Ha ===================== Total DFT-D energy = -18978.9568314Ha Total Energy Binding E Time Iter Ef -18978.956831Ha -20.7744214Ha 0.5m 19 Df binding energy extrapolated to T=0K -20.7744214 Ha -565.30101 eV ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.857209 11.098644 9.376791 2 S 7.740007 12.178426 11.204532 3 Au 8.442627 9.931667 4.613787 4 S 6.904309 9.847225 2.801969 5 Au 9.519179 12.944747 6.998057 6 Au 11.389252 13.598492 8.906368 7 Au 7.549735 12.958034 5.079020 8 Au 7.690246 8.117406 6.990707 9 Au 6.187821 9.406131 8.903228 10 Au 8.664546 6.386790 5.087351 11 Au 12.321100 11.896037 7.000830 12 Au 14.699269 10.886520 7.760810 13 Au 11.799341 14.426957 6.245156 14 Au 13.810237 10.645339 5.100783 15 Au 7.191295 11.056023 6.989075 16 S 5.216482 8.093993 10.670387 17 S 15.155391 9.707206 3.339153 18 Au 12.791882 8.947137 7.010091 19 Au 11.499636 10.433862 9.379207 20 S 12.970287 10.851652 11.198484 21 Au 10.734326 11.417021 4.612851 22 S 11.451729 12.804327 2.759693 23 Au 12.404413 7.010285 8.921429 24 S 11.179366 16.570497 5.437534 25 S 10.727859 15.096002 10.670932 26 Au 10.477106 7.048636 7.000939 27 S 14.047556 6.843948 10.692015 28 Au 12.940581 6.232821 6.262035 29 S 15.132134 5.715829 5.459056 30 S 16.668547 9.842298 8.571930 31 Au 8.404454 5.494148 7.748611 32 S 6.510425 4.301563 8.536159 33 S 7.198729 5.698582 3.307210 34 S 7.702536 14.577463 3.304810 35 Au 9.601135 8.472407 9.380834 36 S 9.244564 6.952760 11.200620 37 Au 10.862852 8.682675 4.623127 38 S 11.696939 7.381667 2.809947 39 Au 6.885262 13.624995 7.735239 40 Au 5.254203 9.327593 6.248398 41 S 3.736700 7.679213 5.418670 42 S 6.797912 15.857415 8.535106 43 Au 5.830768 6.221479 9.553895 44 Au 5.489170 6.673415 4.417521 45 Au 8.799690 15.492069 9.554462 46 Au 9.405808 15.575425 4.413661 47 Au 15.344489 8.301310 9.586982 48 Au 15.153085 7.736033 4.449933 49 Au 11.135929 5.405861 3.809411 50 S 10.598720 3.414047 4.804966 51 Au 11.024174 3.739104 7.012205 52 Au 10.398122 5.275472 10.201630 53 S 11.526240 3.543997 9.222221 54 Au 13.430282 13.263810 3.810402 55 S 15.411640 13.811077 4.780810 56 Au 14.928094 14.018831 7.009302 57 Au 13.876397 12.698945 10.207322 58 S 14.816699 14.528417 9.239916 59 Au 5.465015 11.312998 3.790794 60 S 3.988220 12.748142 4.754507 61 Au 4.057264 12.237522 6.986637 62 Au 5.723517 12.019349 10.182689 63 S 3.674741 11.892807 9.216783 64 Au 9.999742 10.004992 6.997229 65 C 2.688120 8.454886 4.149692 66 C 7.074883 3.900046 3.431332 67 C 3.429623 8.338720 10.544004 68 C 7.018601 3.141090 9.833451 69 C 2.523139 13.145566 9.829278 70 C 2.298479 12.513110 4.153978 71 C 7.712249 10.670882 1.422640 72 C 7.802542 11.010571 12.574819 73 C 5.524843 15.997448 9.819884 74 C 11.841785 16.514428 10.560687 75 C 12.343585 17.098372 4.149900 76 C 6.202087 15.578247 3.425550 77 C 11.772449 11.655558 1.422134 78 C 16.089291 15.375171 4.174512 79 C 16.487082 14.862348 9.846562 80 C 11.931797 11.385543 12.566330 81 C 17.424041 10.871015 9.859189 82 C 14.686873 5.151874 10.576928 83 C 14.984862 4.420795 4.189853 84 C 16.773627 10.500162 3.478364 85 C 10.576100 7.671730 1.432709 86 C 11.598475 2.052129 4.163353 87 C 10.963063 1.942846 9.841477 88 C 10.209767 7.614702 12.570499 89 H 2.250452 7.671407 3.513382 90 H 3.225353 9.190510 3.537974 91 H 1.896182 8.953198 4.726786 92 H 6.832458 3.577633 4.450666 93 H 7.996712 3.410412 3.091519 94 H 6.255532 3.621854 2.752769 95 H 2.991119 7.578171 11.205108 96 H 3.064609 8.189635 9.521345 97 H 3.135766 9.332830 10.905002 98 H 7.501707 2.270468 9.370634 99 H 6.089794 2.812239 10.321877 100 H 7.664415 3.588724 10.599283 101 H 2.477280 13.117243 10.926858 102 H 1.545184 12.884648 9.400765 103 H 2.813003 14.143064 9.484980 104 H 1.890941 11.563845 4.513089 105 H 2.273273 12.550193 3.055879 106 H 1.712279 13.340741 4.577427 107 H 6.963694 10.710011 0.619703 108 H 8.583439 10.101850 1.077830 109 H 8.004335 11.690695 1.691485 110 H 8.828358 11.076244 12.952914 111 H 7.606256 9.990531 12.230482 112 H 7.094755 11.303165 13.362668 113 H 5.565507 15.205167 10.577572 114 H 4.535225 16.035283 9.344840 115 H 5.712009 16.957193 10.321757 116 H 11.896723 16.912131 9.540495 117 H 12.847903 16.262754 10.919859 118 H 11.408896 17.272285 11.228905 119 H 11.853081 17.935130 3.631809 120 H 12.568607 16.325196 3.405094 121 H 13.264571 17.466141 4.621526 122 H 5.318456 15.024411 3.082586 123 H 6.371686 16.428965 2.751172 124 H 6.040901 15.946001 4.445447 125 H 12.376061 12.055322 0.597127 126 H 10.834283 11.352122 0.949224 127 H 12.290948 10.807377 1.873935 128 H 16.136257 15.371492 3.076641 129 H 17.100695 15.446210 4.599353 130 H 15.490663 16.219152 4.528559 131 H 16.778016 15.827007 9.407884 132 H 17.183690 14.091456 9.504897 133 H 16.493174 14.924667 10.943712 134 H 11.294376 10.569592 12.926223 135 H 11.322285 12.247332 12.278353 136 H 12.623749 11.686493 13.363969 137 H 17.962701 11.701994 9.384617 138 H 18.152707 10.225294 10.369001 139 H 16.716496 11.241870 10.610719 140 H 14.862279 4.832644 9.542273 141 H 13.905589 4.525631 11.028139 142 H 15.618799 5.096615 11.157985 143 H 14.936678 3.488271 4.770151 144 H 15.887236 4.426449 3.560452 145 H 14.084295 4.527207 3.571604 146 H 16.739631 11.542510 3.137222 147 H 17.430378 9.929088 2.806752 148 H 17.166265 10.452651 4.500495 149 H 10.900478 6.985459 0.638687 150 H 10.647178 8.701660 1.064382 151 H 9.542279 7.439223 1.706618 152 H 11.369145 1.970146 3.092323 153 H 11.346000 1.115209 4.681217 154 H 12.664187 2.254535 4.297157 155 H 11.192026 1.918974 10.915346 156 H 11.484521 1.127578 9.319959 157 H 9.886979 1.827550 9.689869 158 H 11.191512 7.969018 12.239885 159 H 10.311537 6.864067 13.366659 160 H 9.622713 8.464700 12.936182 ---------------------------------------------------------------------- Geometry optimization: predicted energy change is -0.023359 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.317941 Norm of Displacement of Cartesian Coordinates: 1.205883 opt== Cycle Total Energy Energy change Max Gradient Max Displacement opt== tolerance:....... 0.0000100 0.001058 0.009449 opt== 1 -18978.9568314 0.0000000 0.036907 0.304948 Step 1 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.207744E+02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.369072E-01 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.304948E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.580693Ha -20.3982827Ha 1.55E-02 0.6m 1 Ef -18978.581605Ha -20.3991954Ha 1.21E-02 0.7m 2 Ef -18978.589906Ha -20.4074955Ha 2.70E-03 0.7m 3 Ef -18978.589305Ha -20.4068953Ha 1.01E-03 0.7m 4 Ef -18978.589172Ha -20.4067615Ha 5.04E-04 0.7m 5 Ef -18978.589158Ha -20.4067483Ha 1.78E-04 0.7m 6 Ef -18978.589168Ha -20.4067576Ha 9.38E-05 0.8m 7 Ef -18978.589174Ha -20.4067639Ha 4.67E-05 0.8m 8 Ef -18978.589177Ha -20.4067669Ha 2.27E-05 0.8m 9 Ef -18978.589179Ha -20.4067689Ha 1.43E-05 0.8m 10 Ef -18978.589181Ha -20.4067711Ha 7.28E-06 0.8m 11 Ef -18978.589182Ha -20.4067724Ha 4.12E-06 0.9m 12 Ef -18978.589183Ha -20.4067732Ha 2.18E-06 0.9m 13 Ef -18978.589184Ha -20.4067737Ha 1.09E-06 0.9m 14 Ef -18978.589184Ha -20.4067739Ha 5.16E-07 0.9m 15 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16088Ha -4.378eV 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 16.741672 20.984040 17.718993 0.006253 -0.008974 0.002367 df S 14.628627 23.045643 21.170084 -0.012116 -0.011257 -0.003865 df Au 15.945071 18.750320 8.723863 0.009104 0.002247 -0.003391 df S 13.021655 18.578108 5.299587 -0.001759 0.017130 0.003329 df Au 17.986276 24.448892 13.227898 -0.001164 0.005622 0.000089 df Au 21.519747 25.676348 16.854300 -0.000055 -0.000040 -0.003765 df Au 14.266069 24.471227 9.581896 -0.000069 -0.000447 0.003814 df Au 14.537153 15.339599 13.213311 -0.003819 -0.003602 -0.000091 df Au 11.707442 17.776149 16.850434 0.000282 -0.000308 -0.003721 df Au 16.383113 12.079040 9.592739 -0.000228 -0.000034 0.004119 df Au 23.283506 22.475621 13.229911 0.001767 0.001448 -0.000473 df Au 27.782986 20.572513 14.688788 -0.002318 -0.002690 0.000937 df Au 22.305661 27.255844 11.769178 -0.002096 -0.001538 -0.001279 df Au 26.078919 20.115971 9.616633 -0.000056 0.000248 0.004440 df Au 13.587165 20.890831 13.211093 -0.001699 0.001045 -0.000014 df S 9.881438 15.310983 20.212197 -0.005138 -0.015358 -0.011027 df S 28.606497 18.359319 6.262853 0.009673 -0.013931 0.011376 df Au 24.164344 16.904866 13.246106 0.004851 -0.001964 0.000129 df Au 21.740999 19.701583 17.723937 -0.009512 -0.000451 0.003725 df S 24.538238 20.483576 21.164196 -0.004405 0.016112 -0.003380 df Au 20.273092 21.581904 8.722887 -0.002776 -0.010566 -0.000507 df S 21.623310 24.221545 5.228105 0.014339 -0.008775 0.001120 df Au 23.430792 13.247101 16.878067 -0.000742 0.000294 -0.004384 df S 21.161576 31.316921 10.232675 -0.009519 -0.006294 -0.010586 df S 20.282638 28.489601 20.213506 -0.011074 0.012572 -0.011405 df Au 19.798589 13.314257 13.229603 0.000037 -0.001803 -0.000404 df S 26.517641 12.923934 20.243730 0.016481 0.005295 -0.012204 df Au 24.445783 11.765016 11.801509 -0.001522 0.002829 -0.001457 df S 28.578810 10.754028 10.275781 -0.000401 0.012435 -0.010693 df S 31.524173 18.624437 16.223014 -0.008421 -0.008173 0.011374 df Au 15.885824 10.369571 14.669056 -0.001302 0.002855 0.001560 df S 12.319273 8.090134 16.166162 -0.002609 0.010265 0.010589 df S 13.633100 10.783842 6.204356 -0.017559 -0.001413 0.011948 df S 14.542670 27.514300 6.206272 0.007147 0.015140 0.011773 df Au 18.128461 16.002760 17.725818 0.004358 0.009603 0.002506 df S 17.441380 13.123855 21.165532 0.015812 -0.004719 -0.003341 df Au 20.540617 16.404834 8.741993 -0.006799 0.006145 -0.002842 df S 22.136941 13.936459 5.319103 -0.013868 -0.009948 0.002411 df Au 13.004983 25.747203 14.645538 0.002949 -0.000393 0.001271 df Au 9.920772 17.637675 11.781048 0.002897 -0.000705 -0.001024 df S 7.025275 14.547131 10.205182 0.012278 -0.005810 -0.010886 df S 12.814787 29.969627 16.161653 0.010607 -0.003465 0.010869 df Au 11.049856 11.736958 18.113813 0.002122 0.003125 -0.001072 df Au 10.357633 12.644547 8.279203 0.001470 0.002381 0.002125 df Au 16.603657 29.252213 18.117354 0.001654 -0.003414 -0.001217 df Au 17.795051 29.418417 8.288800 -0.000398 -0.003673 0.000495 df Au 29.000147 15.711365 18.168351 -0.005578 -0.000781 0.000609 df Au 28.605769 14.589783 8.339449 -0.002739 0.000008 0.002243 df Au 21.114844 10.155188 7.180914 -0.001827 0.000559 -0.000672 df S 20.092908 6.362610 9.046968 0.016593 0.007586 0.007546 df Au 20.868271 6.916126 13.259567 -0.000502 0.000552 -0.000440 df Au 19.617905 9.894847 19.312973 0.000486 0.002583 0.001684 df S 21.772204 6.599760 17.476748 -0.018333 0.002734 -0.006577 df Au 25.391528 25.149022 7.175008 0.003715 -0.002633 0.001064 df S 29.160489 26.196184 9.012198 -0.015800 0.009866 0.004499 df Au 28.304519 26.580884 13.256413 -0.000352 -0.000252 -0.000090 df Au 26.302491 23.992951 19.325301 -0.001351 0.003681 -0.000071 df S 28.083722 27.483417 17.504903 0.006180 -0.016936 -0.005019 df Au 10.244566 21.353012 7.130931 0.000550 0.003342 -0.000124 df S 7.444733 24.103684 8.943197 -0.000007 -0.017517 0.004976 df Au 7.541315 23.200018 13.196042 0.000158 -0.000668 0.000058 df Au 10.768224 22.794041 19.268722 -0.000340 -0.002610 0.000146 df S 6.862064 22.588728 17.444273 0.012979 0.014159 -0.004383 df Au 18.895158 18.901961 13.225156 -0.000115 0.000026 0.000106 df C 5.058180 16.020245 7.786200 0.003392 -0.001775 0.001271 df C 13.383380 7.375785 6.478972 0.007404 0.007203 0.000328 df C 6.492177 15.753785 19.939742 0.008464 0.005347 -0.000269 df C 13.300676 5.904728 18.630772 0.003645 0.003445 -0.008194 df C 4.788023 25.070046 18.588638 0.002157 -0.007060 0.002159 df C 4.250504 23.562610 7.812952 0.006350 0.003891 -0.002384 df C 14.570977 20.185658 2.712967 0.000719 -0.008620 0.006999 df C 14.716159 20.794094 23.745697 -0.001794 0.007078 -0.003086 df C 10.405258 30.211010 18.601625 0.001231 -0.005253 -0.007923 df C 22.371337 31.195783 19.968425 0.000759 -0.010403 0.000009 df C 23.363019 32.285032 7.775305 0.000530 -0.005523 0.008105 df C 11.712487 29.431558 6.470984 0.002575 -0.009984 -0.000257 df C 22.264807 22.011950 2.714338 -0.005191 0.010107 0.007593 df C 30.324200 29.216021 7.871498 0.000167 -0.007249 -0.002293 df C 31.275762 28.004203 18.646670 -0.007640 0.001698 0.002258 df C 22.538903 21.534793 23.728705 0.002096 -0.008658 -0.006493 df C 32.934530 20.585645 18.666396 -0.005261 0.001098 -0.008040 df C 27.761811 9.730335 19.988727 -0.002229 0.003748 0.001057 df C 28.284937 8.318289 7.853217 -0.000382 0.003956 0.001156 df C 31.683596 19.840028 6.564953 -0.009740 0.002696 0.000104 df C 19.962463 14.466244 2.736574 0.007541 0.005402 0.007042 df C 22.088777 3.846366 7.849844 -0.008480 0.001841 0.001851 df C 20.596121 3.599965 18.644324 0.007594 0.004259 -0.001631 df C 19.320179 14.375884 23.737410 -0.004605 -0.005270 -0.003972 df H 4.237469 14.541676 6.581212 -0.000424 -0.000493 -0.000365 df H 6.106400 17.391436 6.637558 -0.000938 0.000821 0.000025 df H 3.544172 16.986657 8.827058 0.000544 -0.000309 0.001934 df H 12.925073 6.788314 8.411231 -0.001494 0.000002 -0.000325 df H 15.154347 6.488749 5.866054 -0.001432 -0.002677 -0.001090 df H 11.852538 6.793415 5.200131 -0.000400 0.001300 -0.001004 df H 5.614608 14.341350 21.184058 0.001329 -0.000310 0.000764 df H 5.823584 15.469656 18.000230 -0.000476 -0.001388 0.000330 df H 5.976328 17.651226 20.597738 -0.002946 -0.000834 0.001199 df H 14.225165 4.275251 17.740788 -0.000940 -0.001211 0.000797 df H 11.571282 5.256752 19.583381 -0.000537 0.000979 0.000098 df H 14.537890 6.780820 20.044727 -0.001857 -0.000586 0.002302 df H 4.744318 25.030421 20.661891 -0.000602 0.001076 0.000835 df H 2.902768 24.653404 17.825881 0.000091 -0.000739 -0.001261 df H 5.393762 26.932809 17.920715 -0.000398 -0.000658 -0.001434 df H 3.500998 21.762298 8.503734 0.000418 0.001069 0.001572 df H 4.235542 23.596529 5.739322 -0.001143 -0.000552 -0.000821 df H 3.091282 25.112709 8.562841 0.000299 0.000157 0.001411 df H 13.201915 20.273522 1.154005 -0.001188 -0.000141 0.000916 df H 16.227508 19.098561 2.108723 0.000182 0.001490 -0.002022 df H 15.122599 22.112086 3.236742 -0.001829 -0.000570 -0.000288 df H 16.648543 20.863566 24.489434 -0.000263 0.000358 -0.001667 df H 14.303328 18.875617 23.085340 0.001912 0.000492 -0.000695 df H 13.377673 21.363688 25.224870 0.000144 -0.000280 0.001002 df H 10.501111 28.681247 19.997751 0.000356 0.002104 0.002476 df H 8.544480 30.262233 17.686606 -0.000920 0.001741 0.000653 df H 10.718464 32.015161 19.582264 0.001187 -0.000101 0.000031 df H 22.459615 31.933610 18.034962 -0.001100 0.001031 0.000195 df H 24.270777 30.679783 20.619650 0.000710 0.002990 0.001248 df H 21.594931 32.652898 21.228454 -0.000861 -0.000875 0.000757 df H 22.476258 33.870603 6.766245 -0.001056 -0.000393 -0.000034 df H 23.767737 30.783402 6.405365 -0.000871 0.002025 -0.002465 df H 25.108339 32.955769 8.673499 0.000172 0.001815 -0.000748 df H 10.061033 28.343569 5.848217 -0.001752 0.002658 -0.001017 df H 11.980859 31.051085 5.199605 0.001195 -0.000583 -0.000546 df H 11.423326 30.117427 8.403829 0.000726 0.001294 -0.000245 df H 23.401214 22.845337 1.189664 -0.002197 -0.004360 -0.003810 df H 20.473117 21.432232 1.850900 0.002869 0.001348 -0.003784 df H 23.266619 20.382841 3.501094 -0.000125 0.003285 0.003238 df H 30.366832 29.201541 5.797909 0.000166 0.001209 -0.000872 df H 32.246913 29.425400 8.625757 0.000341 -0.000491 0.001379 df H 29.154390 30.780230 8.553255 0.000627 -0.000870 0.001614 df H 31.889280 29.827527 17.867544 -0.000388 0.000131 -0.001331 df H 32.561799 26.524524 17.986672 -0.000523 0.000741 -0.001771 df H 31.269198 28.076523 20.719811 0.001348 -0.000039 0.000937 df H 21.329218 19.976618 24.360670 -0.000774 0.001393 0.001946 df H 21.387012 23.162233 23.168318 0.002008 0.000225 0.000310 df H 23.797534 22.103497 25.278174 0.001147 0.000128 -0.001174 df H 33.928575 22.160814 17.753722 0.001704 -0.000248 0.000757 df H 34.326535 19.405860 19.659858 -0.000723 -0.000837 0.000059 df H 31.559884 21.282164 20.052902 0.001869 -0.001220 0.002319 df H 28.107783 9.173157 18.023293 0.000027 -0.000785 0.000044 df H 26.315712 8.491711 20.811499 -0.001488 0.001147 0.000188 df H 29.519372 9.624423 21.088278 0.000863 0.000391 0.000392 df H 28.181725 6.525323 8.894429 0.000069 0.000810 0.002134 df H 29.983891 8.335934 6.659445 0.000738 -0.000144 -0.000410 df H 26.582901 8.559124 6.694256 -0.000260 -0.001381 0.000000 df H 31.578941 21.816925 5.949937 0.002903 0.000009 -0.001053 df H 32.959151 18.800053 5.297819 -0.001007 -0.000809 -0.000852 df H 32.406885 19.735671 8.502811 0.000849 -0.001170 -0.000313 df H 20.542372 13.200278 1.196914 0.000680 -0.000762 0.000964 df H 20.101172 16.428867 2.088751 -0.001582 -0.000789 -0.002312 df H 18.012260 14.022341 3.275547 0.001101 -0.001217 -0.000456 df H 21.706816 3.678391 5.817763 -0.000043 0.001025 -0.000603 df H 21.611200 2.074083 8.819533 0.001850 -0.001450 0.000314 df H 24.093013 4.263917 8.143181 -0.000893 0.000084 0.000243 df H 20.987153 3.538518 20.680974 -0.000198 0.000841 0.000452 df H 21.582137 2.053533 17.673622 -0.001472 -0.001658 -0.000316 df H 18.561772 3.414674 18.323684 0.000743 0.000375 -0.000424 df H 21.184569 15.004628 23.090485 -0.001303 0.001593 -0.000201 df H 19.506915 12.950630 25.233264 -0.000081 0.000249 0.001108 df H 18.261579 16.005073 24.460001 -0.000358 -0.000173 -0.001519 df binding energy -20.8062849Ha -566.16806eV -13056.402kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.6999557Ha Electrostatic = -1.5835520Ha Exchange-correlation = 7.5708116Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3995111Ha ===================== Total DFT-D energy = -18978.9886950Ha Total Energy Binding E Time Iter Ef -18978.988695Ha -20.8062849Ha 1.0m 16 Df binding energy extrapolated to T=0K -20.8062849 Ha -566.16806 eV Evaluating last optimization step: Predicted energy change = -0.023359 Ha Actual energy change = -0.031864 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.859311 11.104276 9.376487 2 S 7.741136 12.195229 11.202726 3 Au 8.437768 9.922242 4.616469 4 S 6.890763 9.831111 2.804421 5 Au 9.517928 12.937796 6.999902 6 Au 11.387759 13.587338 8.918912 7 Au 7.549279 12.949616 5.070521 8 Au 7.692730 8.117366 6.992183 9 Au 6.195312 9.406733 8.916866 10 Au 8.669570 6.391953 5.076259 11 Au 12.321101 11.893587 7.000967 12 Au 14.702123 10.886505 7.772972 13 Au 11.803647 14.423172 6.227981 14 Au 13.800369 10.644913 5.088903 15 Au 7.190018 11.054952 6.991009 16 S 5.229032 8.102223 10.695834 17 S 15.137906 9.715333 3.314159 18 Au 12.787220 8.945670 7.009537 19 Au 11.504841 10.425629 9.379104 20 S 12.985076 10.839442 11.199610 21 Au 10.728058 11.420652 4.615953 22 S 11.442563 12.817490 2.766594 23 Au 12.399041 7.010064 8.931488 24 S 11.198224 16.572201 5.414898 25 S 10.733110 15.076047 10.696527 26 Au 10.476962 7.045601 7.000804 27 S 14.032531 6.839052 10.712521 28 Au 12.936151 6.225779 6.245090 29 S 15.123255 5.690786 5.437709 30 S 16.681874 9.855628 8.584849 31 Au 8.406416 5.487340 7.762530 32 S 6.519079 4.281115 8.554765 33 S 7.214326 5.706564 3.283204 34 S 7.695650 14.559940 3.284218 35 Au 9.593169 8.468296 9.380099 36 S 9.229581 6.944845 11.200317 37 Au 10.869626 8.681064 4.626063 38 S 11.714365 7.374857 2.814748 39 Au 6.881941 13.624833 7.750085 40 Au 5.249846 9.333456 6.234262 41 S 3.717615 7.698010 5.400350 42 S 6.781293 15.859244 8.552378 43 Au 5.847332 6.210931 9.585417 44 Au 5.481023 6.691206 4.381165 45 Au 8.786277 15.479605 9.587291 46 Au 9.416735 15.567556 4.386244 47 Au 15.346217 8.314097 9.614277 48 Au 15.137521 7.720581 4.413046 49 Au 11.173494 5.373894 3.799976 50 S 10.632709 3.366948 4.787449 51 Au 11.043013 3.659856 7.016660 52 Au 10.381348 5.236128 10.219985 53 S 11.521354 3.492442 9.248297 54 Au 13.436618 13.308289 3.796851 55 S 15.431066 13.862424 4.769050 56 Au 14.978107 14.065998 7.014992 57 Au 13.918679 12.696523 10.226509 58 S 14.861266 14.543598 9.263196 59 Au 5.421191 11.299528 3.773526 60 S 3.939583 12.755121 4.732536 61 Au 3.990692 12.276921 6.983045 62 Au 5.698299 12.062087 10.196569 63 S 3.631248 11.953440 9.231112 64 Au 9.998887 10.002487 6.998451 65 C 2.676674 8.477548 4.120279 66 C 7.082180 3.903097 3.428524 67 C 3.435512 8.336544 10.551657 68 C 7.038414 3.124648 9.858980 69 C 2.533713 13.266497 9.836684 70 C 2.249270 12.468796 4.134436 71 C 7.710629 10.681790 1.435640 72 C 7.787456 11.003761 12.565682 73 C 5.506226 15.986978 9.843556 74 C 11.838402 16.508097 10.566835 75 C 12.363177 17.084503 4.114514 76 C 6.197981 15.574510 3.424297 77 C 11.782029 11.648222 1.436366 78 C 16.046875 15.460453 4.165417 79 C 16.550420 14.819186 9.867393 80 C 11.927074 11.395722 12.556690 81 C 17.428203 10.893454 9.877831 82 C 14.690918 5.149072 10.577579 83 C 14.967744 4.401849 4.155743 84 C 16.766237 10.498890 3.474024 85 C 10.563680 7.655207 1.448133 86 C 11.688877 2.035409 4.153959 87 C 10.898998 1.905019 9.866151 88 C 10.223798 7.607390 12.561297 89 H 2.242372 7.695124 3.482627 90 H 3.231368 9.203152 3.512444 91 H 1.875495 8.988952 4.671078 92 H 6.839654 3.592221 4.451032 93 H 8.019335 3.433698 3.104182 94 H 6.272093 3.594920 2.751791 95 H 2.971123 7.589115 11.210121 96 H 3.081708 8.186190 9.525311 97 H 3.162537 9.340626 10.899854 98 H 7.527633 2.262365 9.388021 99 H 6.123259 2.781753 10.363079 100 H 7.693120 3.588256 10.607213 101 H 2.510585 13.245529 10.933802 102 H 1.536079 13.046019 9.433050 103 H 2.854256 14.252229 9.483234 104 H 1.852648 11.516112 4.499982 105 H 2.241353 12.486745 3.037119 106 H 1.635836 13.289073 4.531260 107 H 6.986153 10.728286 0.610673 108 H 8.587228 10.106523 1.115888 109 H 8.002535 11.701212 1.712810 110 H 8.810030 11.040524 12.959250 111 H 7.568995 9.988546 12.216236 112 H 7.079159 11.305177 13.348426 113 H 5.556949 15.177462 10.582354 114 H 4.521544 16.014084 9.359349 115 H 5.671967 16.941694 10.362488 116 H 11.885116 16.898539 9.543691 117 H 12.843542 16.235042 10.911449 118 H 11.427546 17.279170 11.233614 119 H 11.893924 17.923551 3.580543 120 H 12.577345 16.289875 3.389573 121 H 13.286761 17.439442 4.589818 122 H 5.324069 14.998771 3.094743 123 H 6.339997 16.431527 2.751512 124 H 6.044964 15.937456 4.447115 125 H 12.383389 12.089232 0.629543 126 H 10.833907 11.341449 0.979454 127 H 12.312164 10.786135 1.852699 128 H 16.069435 15.452790 3.068121 129 H 17.064331 15.571251 4.564554 130 H 15.427839 16.288196 4.526188 131 H 16.875080 15.784048 9.455097 132 H 17.230962 14.036174 9.518137 133 H 16.546947 14.857456 10.964452 134 H 11.286936 10.571171 12.891111 135 H 11.317519 12.256926 12.260146 136 H 12.593113 11.696667 13.376634 137 H 17.954229 11.726998 9.394865 138 H 18.164820 10.269139 10.403549 139 H 16.700772 11.262036 10.611539 140 H 14.873998 4.854226 9.537516 141 H 13.925675 4.493620 11.012971 142 H 15.620979 5.093025 11.159436 143 H 14.913127 3.453052 4.706729 144 H 15.866792 4.411186 3.524027 145 H 14.067066 4.529293 3.542448 146 H 16.710856 11.545020 3.148571 147 H 17.441232 9.948560 2.803485 148 H 17.148985 10.443667 4.499494 149 H 10.870555 6.985286 0.633380 150 H 10.637082 8.693782 1.105320 151 H 9.531678 7.420303 1.733345 152 H 11.486753 1.946520 3.078628 153 H 11.436154 1.097558 4.667096 154 H 12.749474 2.256368 4.309186 155 H 11.105923 1.872503 10.943900 156 H 11.420775 1.086683 9.352478 157 H 9.822467 1.806968 9.696476 158 H 11.210391 7.940107 12.218958 159 H 10.322615 6.853178 13.352868 160 H 9.663611 8.469520 12.943675 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.024499 Ha New Cartesian Coordinates Obtained by Inverse Iteration Warning: Exceeded allowed number of iterative cycles in get_card an internal coordinate may have approached 180 degrees, new set of delocalized internals will be generated Warning: Backtransformation failed Message: New Coordinates will be constructed scale atom vdw radii 1.50000000000000 1 Message: Number degrees of freedom was redefined 477 Schmidt-Orthogonalized Set of 471 Active and 6 Constraint Vectors *** OPTIMIZATION USES DELOCALIZED INTERNALS *** The preliminary size of active space is : 471 There are : 477 degrees of freedom There are likely: 1344 primitive internals Geometry optimization: predicted energy change is -0.012588 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.301073 Norm of Displacement of Cartesian Coordinates: 0.715782 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 2 -18978.9886950 -0.0318635 0.027364 0.107487 Step 2 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.318635E-01 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.273638E-01 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.107487E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.605640Ha -20.4232299Ha 1.54E-02 1.1m 1 Ef -18978.603339Ha -20.4209288Ha 1.21E-02 1.1m 2 Ef -18978.611545Ha -20.4291352Ha 2.44E-03 1.2m 3 Ef -18978.610996Ha -20.4285861Ha 1.03E-03 1.2m 4 Ef -18978.610881Ha -20.4284714Ha 5.29E-04 1.2m 5 Ef -18978.610877Ha -20.4284669Ha 1.95E-04 1.2m 6 Ef -18978.610889Ha -20.4284791Ha 9.23E-05 1.2m 7 Ef -18978.610899Ha -20.4284889Ha 4.45E-05 1.3m 8 Ef -18978.610903Ha -20.4284927Ha 2.16E-05 1.3m 9 Ef -18978.610904Ha -20.4284941Ha 1.25E-05 1.3m 10 Ef -18978.610906Ha -20.4284955Ha 7.69E-06 1.3m 11 Ef -18978.610907Ha -20.4284968Ha 3.27E-06 1.3m 12 Ef -18978.610907Ha -20.4284974Ha 1.59E-06 1.4m 13 Ef -18978.610908Ha -20.4284976Ha 9.48E-07 1.4m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16160Ha -4.397eV Energy of Lowest Unoccupied Molecular Orbital: -0.11149Ha -3.034eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.744376 20.993868 17.716909 0.005626 -0.008707 0.002210 df S 14.640307 23.059410 21.178614 -0.009451 -0.007822 -0.004255 df Au 15.937755 18.737560 8.727346 0.008730 0.002473 -0.003288 df S 13.014456 18.557235 5.290657 -0.001042 0.012495 0.004180 df Au 17.987671 24.437770 13.229139 -0.001036 0.004705 0.000101 df Au 21.519758 25.660529 16.876893 0.000061 -0.000150 -0.001997 df Au 14.269062 24.463429 9.562413 -0.000077 -0.000696 0.002390 df Au 14.541420 15.345529 13.213694 -0.002964 -0.002924 -0.000083 df Au 11.718489 17.788401 16.870216 0.000192 0.000081 -0.001724 df Au 16.392767 12.090133 9.572760 0.000153 -0.000185 0.002313 df Au 23.285604 22.472857 13.232235 0.001298 0.001089 -0.000648 df Au 27.790780 20.578716 14.710481 -0.001532 -0.002165 0.002231 df Au 22.313299 27.249898 11.747313 -0.001664 -0.001120 -0.002471 df Au 26.067792 20.118098 9.599309 -0.000111 0.000581 0.002746 df Au 13.588340 20.895897 13.210503 -0.001232 0.000732 -0.000158 df S 9.895693 15.342826 20.252563 -0.003758 -0.010923 -0.008843 df S 28.585246 18.378506 6.224542 0.006941 -0.010010 0.009015 df Au 24.156991 16.904829 13.248044 0.003884 -0.001761 0.000062 df Au 21.752012 19.690137 17.721869 -0.009195 -0.000082 0.003539 df S 24.555382 20.463352 21.172667 -0.003405 0.011826 -0.004230 df Au 20.267492 21.588679 8.727769 -0.002288 -0.010007 -0.000618 df S 21.607153 24.225433 5.226499 0.010344 -0.004568 0.001025 df Au 23.418959 13.247846 16.899457 -0.001024 0.000177 -0.002637 df S 21.196129 31.325226 10.208458 -0.007042 -0.005491 -0.007720 df S 20.292563 28.460561 20.256166 -0.007889 0.009194 -0.009002 df Au 19.797960 13.310262 13.230834 0.000190 -0.001198 -0.000497 df S 26.486924 12.916911 20.284050 0.013014 0.004304 -0.009880 df Au 24.439123 11.756221 11.782182 -0.001358 0.002285 -0.002466 df S 28.567937 10.714749 10.256335 -0.000356 0.010336 -0.007735 df S 31.549198 18.652074 16.249455 -0.007081 -0.005853 0.008295 df Au 15.887660 10.360817 14.689807 -0.001288 0.001955 0.002718 df S 12.326999 8.063914 16.195644 -0.001541 0.008341 0.007537 df S 13.661018 10.801622 6.161969 -0.012257 -0.001103 0.009078 df S 14.535739 27.490828 6.166250 0.005005 0.010795 0.009074 df Au 18.116787 15.996415 17.722640 0.004375 0.008976 0.002319 df S 17.419347 13.122196 21.170678 0.011924 -0.004175 -0.003992 df Au 20.552208 16.401341 8.745632 -0.006752 0.005626 -0.002741 df S 22.157041 13.934779 5.314454 -0.010267 -0.007175 0.003335 df Au 12.999173 25.753522 14.662009 0.002249 0.000057 0.002213 df Au 9.917289 17.656023 11.756038 0.002076 -0.000381 -0.002315 df S 6.991991 14.588799 10.178056 0.009918 -0.004510 -0.007732 df S 12.784804 29.981717 16.180456 0.008117 -0.003328 0.007749 df Au 11.072516 11.731669 18.166939 0.002088 0.002121 -0.000827 df Au 10.342348 12.683307 8.213730 0.001026 0.002138 0.001576 df Au 16.578977 29.236882 18.169816 0.001102 -0.002859 -0.000828 df Au 17.819991 29.410329 8.242697 0.000020 -0.002891 0.000537 df Au 29.001530 15.735618 18.218289 -0.004358 -0.000099 0.000503 df Au 28.584822 14.566991 8.284343 -0.002372 -0.000314 0.001533 df Au 21.121847 10.129899 7.169966 -0.001141 -0.000397 -0.001624 df S 20.039741 6.325313 9.023621 0.011742 0.006696 0.005864 df Au 20.874679 6.832631 13.258266 -0.000053 -0.000943 -0.000389 df Au 19.624312 9.869869 19.330903 0.000749 0.001191 0.002638 df S 21.822147 6.573961 17.496265 -0.013647 0.002865 -0.005618 df Au 25.409077 25.160652 7.148316 0.003681 -0.001814 -0.000671 df S 29.211537 26.178743 8.993564 -0.013040 0.006513 0.003588 df Au 28.356860 26.621116 13.252622 0.000884 0.000462 -0.000090 df Au 26.335144 23.989873 19.331345 -0.000078 0.003125 0.000856 df S 28.076144 27.533775 17.515700 0.003263 -0.013240 -0.003468 df Au 10.212356 21.341913 7.123214 -0.000568 0.002544 -0.001042 df S 7.430318 24.151828 8.932366 0.001190 -0.013072 0.003806 df Au 7.471315 23.219263 13.200129 -0.000994 -0.000353 -0.000119 df Au 10.743016 22.789354 19.292567 -0.000996 -0.002347 0.001393 df S 6.809704 22.553503 17.463408 0.010735 0.010399 -0.003398 df Au 18.895449 18.899331 13.225979 -0.000128 0.000025 0.000102 df C 5.044250 16.067911 7.735500 0.002123 -0.001492 0.001071 df C 13.387880 7.388292 6.493158 0.005017 0.005166 -0.000039 df C 6.497426 15.770949 19.926902 0.006027 0.003531 0.000045 df C 13.320439 5.891716 18.680881 0.002284 0.002186 -0.005806 df C 4.794447 25.087411 18.629903 0.001573 -0.005495 0.001543 df C 4.240851 23.547258 7.785938 0.004864 0.002968 -0.001687 df C 14.616156 20.219450 2.749328 0.000158 -0.006552 0.004958 df C 14.714595 20.751449 23.725917 -0.001161 0.005459 -0.002154 df C 10.373591 30.198940 18.633826 0.001106 -0.003112 -0.005770 df C 22.360021 31.192513 19.958675 0.000516 -0.007390 0.000244 df C 23.400228 32.265372 7.729824 0.000257 -0.003537 0.005913 df C 11.716197 29.437065 6.479782 0.002070 -0.006776 -0.000425 df C 22.275675 21.969693 2.734812 -0.003245 0.006570 0.006336 df C 30.304134 29.227179 7.825572 0.000337 -0.005504 -0.001565 df C 31.285963 27.990768 18.669536 -0.005807 0.001383 0.001168 df C 22.491246 21.549705 23.692187 0.001820 -0.006951 -0.004580 df C 32.931975 20.627207 18.711308 -0.003445 0.000425 -0.006130 df C 27.776292 9.734974 19.976072 -0.002038 0.002573 0.001493 df C 28.266323 8.299252 7.802761 0.000516 0.002632 0.001076 df C 31.678450 19.840052 6.583796 -0.006766 0.001884 -0.000492 df C 19.913366 14.475212 2.773093 0.005900 0.003844 0.004952 df C 22.098790 3.842702 7.831444 -0.006298 0.001429 0.001295 df C 20.589523 3.591550 18.683442 0.005677 0.003204 -0.000876 df C 19.357551 14.384390 23.714436 -0.004086 -0.003819 -0.002790 df H 4.230452 14.587670 6.530296 -0.000409 -0.000038 -0.000101 df H 6.125028 17.417383 6.591764 -0.000713 0.000643 0.000181 df H 3.517864 17.058394 8.733084 0.000184 -0.000198 0.000826 df H 12.930554 6.836754 8.436126 -0.001356 -0.000124 -0.000394 df H 15.180784 6.524810 5.913176 -0.000688 -0.001157 -0.000803 df H 11.871791 6.757401 5.221437 -0.000440 -0.000043 -0.000483 df H 5.574216 14.380660 21.162416 0.000120 -0.000051 0.000361 df H 5.865379 15.485318 17.975310 -0.000523 -0.001219 0.000354 df H 6.012130 17.685481 20.555407 -0.001400 -0.000537 0.000996 df H 14.255922 4.273677 17.782905 -0.000874 -0.000662 0.000440 df H 11.609483 5.228354 19.655104 -0.000383 0.000225 0.000405 df H 14.573044 6.795431 20.063141 -0.001399 -0.000038 0.001567 df H 4.783735 25.022416 20.701460 -0.000143 0.000454 0.000212 df H 2.886545 24.725937 17.898672 -0.000060 -0.000137 -0.000666 df H 5.434496 26.944198 17.977054 -0.000740 -0.000071 -0.001062 df H 3.507469 21.734049 8.463233 -0.000487 0.000466 0.001095 df H 4.265689 23.576820 5.713794 -0.000456 -0.000401 -0.000188 df H 3.041675 25.081252 8.503238 0.000030 -0.000013 0.000861 df H 13.298939 20.341947 1.148810 -0.000481 0.000232 0.000320 df H 16.276506 19.113905 2.189919 0.000173 0.000665 -0.001119 df H 15.179178 22.133143 3.313898 -0.001160 0.000192 -0.000540 df H 16.640000 20.785233 24.494448 0.000130 -0.000087 -0.000752 df H 14.277345 18.845747 23.041407 0.001412 -0.000088 -0.000261 df H 13.369046 21.316863 25.198658 0.000260 -0.000241 0.000376 df H 10.486315 28.637819 19.993447 0.000557 0.001337 0.001753 df H 8.520377 30.230925 17.705352 -0.000275 0.001265 0.000305 df H 10.655633 31.993526 19.640725 0.000183 0.000040 0.000409 df H 22.425862 31.903946 18.014795 -0.000845 0.001094 0.000327 df H 24.261760 30.650250 20.579233 0.000054 0.001436 0.000897 df H 21.617694 32.672015 21.212831 -0.000361 0.000057 0.000393 df H 22.545474 33.852781 6.697267 -0.000374 0.000063 -0.000379 df H 23.789171 30.727155 6.396492 -0.000959 0.001215 -0.001645 df H 25.150312 32.912157 8.634665 -0.000123 0.001302 -0.000396 df H 10.074603 28.320688 5.883720 -0.000717 0.001346 -0.000844 df H 11.944188 31.067218 5.214144 0.000248 0.000027 -0.000121 df H 11.452458 30.105025 8.422189 0.000512 0.001281 -0.000338 df H 23.413437 22.855508 1.240648 -0.000577 -0.001963 -0.002166 df H 20.469957 21.385882 1.897301 0.000804 0.000467 -0.002051 df H 23.287508 20.326022 3.484097 -0.000142 0.000882 0.000941 df H 30.323222 29.174158 5.753810 -0.000117 0.000570 -0.000227 df H 32.230974 29.492677 8.547509 0.000085 -0.000109 0.000709 df H 29.107472 30.780080 8.487171 0.000702 0.000057 0.001099 df H 31.942653 29.811814 17.923498 0.000042 -0.000173 -0.000690 df H 32.558129 26.493901 18.021600 0.000295 0.000751 -0.001133 df H 31.245361 28.043878 20.741273 0.000588 -0.000262 0.000275 df H 21.285887 19.971604 24.281488 -0.000362 0.000745 0.000923 df H 21.330960 23.159325 23.091152 0.001034 0.000886 0.000484 df H 23.690047 22.136563 25.282148 0.000476 0.000438 -0.000345 df H 33.905151 22.209277 17.789663 0.001195 -0.000488 0.000414 df H 34.331561 19.479043 19.730756 -0.000039 -0.000174 0.000458 df H 31.517523 21.318083 20.060351 0.001019 -0.001048 0.001799 df H 28.135105 9.233310 17.998483 -0.000031 -0.000365 0.000023 df H 26.360815 8.442159 20.765932 -0.000520 0.000310 0.000154 df H 29.532410 9.630701 21.074819 0.000254 -0.000038 0.000169 df H 28.148372 6.478490 8.791562 0.000067 0.000374 0.000797 df H 29.964798 8.329787 6.611795 0.000224 -0.000364 -0.000050 df H 26.568497 8.583914 6.647336 -0.000436 -0.000936 0.000199 df H 31.546894 21.824525 6.000737 0.001468 -0.000196 -0.000851 df H 32.987648 18.833426 5.325530 -0.000225 -0.000267 -0.000305 df H 32.367406 19.717405 8.533166 0.000910 -0.001086 -0.000193 df H 20.440677 13.232923 1.195546 -0.000033 -0.000490 0.000424 df H 20.066985 16.450922 2.168616 -0.000674 -0.000429 -0.001176 df H 17.969895 14.046953 3.353560 0.000135 -0.001129 -0.000511 df H 21.741266 3.665389 5.796504 0.000211 0.000621 -0.000297 df H 21.614083 2.072432 8.797424 0.000962 -0.000429 0.000345 df H 24.097037 4.279075 8.146311 -0.000025 -0.000207 -0.000189 df H 20.974991 3.528340 20.720559 -0.000290 0.000435 0.000247 df H 21.577179 2.043292 17.719938 -0.000881 -0.000640 -0.000347 df H 18.553374 3.420041 18.358810 -0.000004 -0.000101 0.000018 df H 21.222632 14.980032 23.034369 -0.000418 0.001426 -0.000144 df H 19.554064 12.953892 25.202165 -0.000093 0.000340 0.000512 df H 18.338863 16.027366 24.465267 -0.000093 0.000287 -0.000501 df binding energy -20.8276652Ha -566.74985eV -13069.818kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.7323710Ha Electrostatic = -1.5179855Ha Exchange-correlation = 7.5159365Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3991675Ha ===================== Total DFT-D energy = -18979.0100752Ha Total Energy Binding E Time Iter Ef -18979.010075Ha -20.8276652Ha 1.5m 15 Df binding energy extrapolated to T=0K -20.8276652 Ha -566.74985 eV Evaluating last optimization step: Predicted energy change = -0.012588 Ha Actual energy change = -0.021380 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.860742 11.109477 9.375385 2 S 7.747317 12.202514 11.207240 3 Au 8.433897 9.915490 4.618313 4 S 6.886953 9.820066 2.799695 5 Au 9.518666 12.931911 7.000559 6 Au 11.387766 13.578967 8.930867 7 Au 7.550862 12.945489 5.060211 8 Au 7.694988 8.120504 6.992386 9 Au 6.201157 9.413217 8.927334 10 Au 8.674679 6.397823 5.065687 11 Au 12.322211 11.892124 7.002197 12 Au 14.706247 10.889788 7.784451 13 Au 11.807689 14.420025 6.216410 14 Au 13.794481 10.646039 5.079736 15 Au 7.190640 11.057632 6.990697 16 S 5.236575 8.119074 10.717195 17 S 15.126661 9.725487 3.293886 18 Au 12.783329 8.945650 7.010563 19 Au 11.510669 10.419572 9.378009 20 S 12.994148 10.828739 11.204093 21 Au 10.725095 11.424237 4.618537 22 S 11.434013 12.819547 2.765744 23 Au 12.392779 7.010458 8.942808 24 S 11.216508 16.576596 5.402083 25 S 10.738362 15.060680 10.719102 26 Au 10.476629 7.043487 7.001456 27 S 14.016277 6.835335 10.733857 28 Au 12.932627 6.221124 6.234862 29 S 15.117501 5.670001 5.427419 30 S 16.695117 9.870253 8.598841 31 Au 8.407388 5.482708 7.773511 32 S 6.523167 4.267239 8.570366 33 S 7.229099 5.715972 3.260774 34 S 7.691982 14.547520 3.263039 35 Au 9.586991 8.464938 9.378417 36 S 9.217922 6.943967 11.203041 37 Au 10.875760 8.679216 4.627989 38 S 11.725001 7.373968 2.812288 39 Au 6.878866 13.628177 7.758801 40 Au 5.248003 9.343165 6.221028 41 S 3.700002 7.720060 5.385995 42 S 6.765427 15.865641 8.562328 43 Au 5.859323 6.208132 9.613530 44 Au 5.472935 6.711717 4.346519 45 Au 8.773217 15.471492 9.615052 46 Au 9.429933 15.563276 4.361847 47 Au 15.346949 8.326930 9.640703 48 Au 15.126436 7.708519 4.383885 49 Au 11.177200 5.360512 3.794183 50 S 10.604574 3.347211 4.775095 51 Au 11.046404 3.615673 7.015972 52 Au 10.384739 5.222910 10.229473 53 S 11.547783 3.478790 9.258625 54 Au 13.445904 13.314444 3.782726 55 S 15.458080 13.853194 4.759189 56 Au 15.005804 14.087288 7.012986 57 Au 13.935958 12.694894 10.229707 58 S 14.857255 14.570246 9.268909 59 Au 5.404146 11.293654 3.769442 60 S 3.931955 12.780597 4.726804 61 Au 3.953650 12.287105 6.985207 62 Au 5.684959 12.059607 10.209187 63 S 3.603540 11.934800 9.241237 64 Au 9.999041 10.001095 6.998887 65 C 2.669302 8.502772 4.093451 66 C 7.084561 3.909716 3.436031 67 C 3.438290 8.345627 10.544863 68 C 7.048873 3.117762 9.885496 69 C 2.537112 13.275686 9.858520 70 C 2.244162 12.460672 4.120141 71 C 7.734537 10.699672 1.454882 72 C 7.786628 10.981194 12.555215 73 C 5.489468 15.980591 9.860596 74 C 11.832414 16.506367 10.561676 75 C 12.382867 17.074100 4.090447 76 C 6.199945 15.577424 3.428953 77 C 11.787780 11.625861 1.447200 78 C 16.036257 15.466357 4.141115 79 C 16.555819 14.812076 9.879493 80 C 11.901855 11.403613 12.537366 81 C 17.426851 10.915448 9.901598 82 C 14.698581 5.151527 10.570882 83 C 14.957894 4.391775 4.129043 84 C 16.763514 10.498903 3.483995 85 C 10.537699 7.659952 1.467458 86 C 11.694176 2.033470 4.144222 87 C 10.895506 1.900566 9.886852 88 C 10.243575 7.611891 12.549139 89 H 2.238659 7.719462 3.455684 90 H 3.241225 9.216882 3.488211 91 H 1.861574 9.026913 4.621349 92 H 6.842555 3.617854 4.464206 93 H 8.033325 3.452781 3.129118 94 H 6.282281 3.575863 2.763065 95 H 2.949748 7.609917 11.198668 96 H 3.103825 8.194478 9.512124 97 H 3.181482 9.358754 10.877453 98 H 7.543909 2.261532 9.410308 99 H 6.143474 2.766726 10.401033 100 H 7.711723 3.595987 10.616957 101 H 2.531443 13.241292 10.954741 102 H 1.527494 13.084403 9.471569 103 H 2.875811 14.258256 9.513047 104 H 1.856073 11.501163 4.478550 105 H 2.257305 12.476316 3.023610 106 H 1.609585 13.272427 4.499720 107 H 7.037495 10.764495 0.607924 108 H 8.613156 10.114643 1.158855 109 H 8.032475 11.712355 1.753639 110 H 8.805509 10.999072 12.961904 111 H 7.555246 9.972740 12.192988 112 H 7.074594 11.280398 13.334555 113 H 5.549119 15.154481 10.580076 114 H 4.508789 15.997517 9.369269 115 H 5.638718 16.930245 10.393424 116 H 11.867255 16.882841 9.533019 117 H 12.838770 16.219414 10.890061 118 H 11.439591 17.289286 11.225347 119 H 11.930551 17.914120 3.544041 120 H 12.588687 16.260110 3.384878 121 H 13.308972 17.416363 4.569268 122 H 5.331250 14.986663 3.113531 123 H 6.320592 16.440064 2.759206 124 H 6.060380 15.930893 4.456830 125 H 12.389857 12.094614 0.656523 126 H 10.832235 11.316921 1.004009 127 H 12.323218 10.756068 1.843705 128 H 16.046358 15.438299 3.044785 129 H 17.055897 15.606852 4.523147 130 H 15.403011 16.288117 4.491217 131 H 16.903324 15.775733 9.484707 132 H 17.229020 14.019969 9.536620 133 H 16.534333 14.840181 10.975809 134 H 11.264007 10.568518 12.849210 135 H 11.287858 12.255387 12.219311 136 H 12.536233 11.714164 13.378736 137 H 17.941833 11.752643 9.413884 138 H 18.167480 10.307866 10.441067 139 H 16.678355 11.281044 10.615481 140 H 14.888456 4.886057 9.524387 141 H 13.949543 4.467398 10.988858 142 H 15.627878 5.096347 11.152314 143 H 14.895477 3.428269 4.652294 144 H 15.856688 4.407934 3.498811 145 H 14.059443 4.542411 3.517619 146 H 16.693898 11.549041 3.175453 147 H 17.456311 9.966220 2.818149 148 H 17.128094 10.434001 4.515557 149 H 10.816740 7.002562 0.632656 150 H 10.618991 8.705453 1.147582 151 H 9.509259 7.433327 1.774628 152 H 11.504982 1.939640 3.067378 153 H 11.437680 1.096684 4.655396 154 H 12.751603 2.264389 4.310842 155 H 11.099487 1.867117 10.964847 156 H 11.418151 1.081263 9.376987 157 H 9.818022 1.809808 9.715064 158 H 11.230533 7.927092 12.189263 159 H 10.347565 6.854905 13.336412 160 H 9.704508 8.481317 12.946462 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.015766 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.414966 Norm of Displacement of Cartesian Coordinates: 0.787379 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 3 -18979.0100752 -0.0213803 0.020475 0.094489 Step 3 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.213803E-01 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.204754E-01 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.944887E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.622657Ha -20.4402470Ha 1.54E-02 1.6m 1 Ef -18978.623409Ha -20.4409992Ha 1.21E-02 1.7m 2 Ef -18978.631722Ha -20.4493121Ha 2.53E-03 1.7m 3 Ef -18978.631203Ha -20.4487925Ha 9.93E-04 1.7m 4 Ef -18978.631085Ha -20.4486753Ha 4.88E-04 1.7m 5 Ef -18978.631083Ha -20.4486726Ha 1.76E-04 1.7m 6 Ef -18978.631090Ha -20.4486802Ha 9.59E-05 1.8m 7 Ef -18978.631097Ha -20.4486870Ha 4.67E-05 1.8m 8 Ef -18978.631100Ha -20.4486903Ha 2.23E-05 1.8m 9 Ef -18978.631102Ha -20.4486915Ha 1.29E-05 1.8m 10 Ef -18978.631103Ha -20.4486929Ha 7.75E-06 1.8m 11 Ef -18978.631104Ha -20.4486940Ha 3.51E-06 1.9m 12 Ef -18978.631105Ha -20.4486947Ha 1.80E-06 1.9m 13 Ef -18978.631105Ha -20.4486949Ha 1.05E-06 1.9m 14 Ef -18978.631105Ha -20.4486951Ha 5.62E-07 1.9m 15 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16254Ha -4.423eV Energy of Lowest Unoccupied Molecular Orbital: -0.11209Ha -3.050eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.749402 21.015579 17.713616 0.004432 -0.007975 0.001810 df S 14.662700 23.088109 21.195049 -0.005163 -0.003149 -0.004232 df Au 15.925366 18.717852 8.732688 0.007763 0.002702 -0.002651 df S 13.007309 18.524243 5.268689 -0.000300 0.006433 0.004330 df Au 17.990206 24.420751 13.230928 -0.000657 0.003501 0.000106 df Au 21.523841 25.648189 16.904172 0.000615 -0.000028 -0.000319 df Au 14.266959 24.457938 9.538798 -0.000558 -0.000918 0.000867 df Au 14.548784 15.356813 13.215885 -0.002009 -0.001975 -0.000065 df Au 11.724143 17.803055 16.897168 -0.000277 0.000766 0.000129 df Au 16.401122 12.098753 9.549222 0.000715 -0.000612 0.000584 df Au 23.289884 22.469371 13.235208 0.000743 0.000766 -0.000905 df Au 27.806490 20.585761 14.720612 -0.000960 -0.001446 0.003140 df Au 22.322646 27.244394 11.734026 -0.001194 -0.001233 -0.003228 df Au 26.063870 20.121891 9.578624 0.000190 0.001255 0.001098 df Au 13.589460 20.902090 13.211679 -0.000829 0.000273 -0.000351 df S 9.903079 15.373183 20.300628 -0.002091 -0.005415 -0.005359 df S 28.574449 18.397431 6.183161 0.003468 -0.005035 0.005462 df Au 24.145203 16.906932 13.251650 0.002696 -0.001449 -0.000049 df Au 21.771562 19.672664 17.719866 -0.008321 0.000458 0.002720 df S 24.581064 20.429473 21.194482 -0.001951 0.006272 -0.004333 df Au 20.258848 21.603624 8.736277 -0.001450 -0.008677 -0.000610 df S 21.579716 24.233462 5.222629 0.004928 -0.000407 0.001278 df Au 23.407437 13.244095 16.928230 -0.001223 -0.000402 -0.000723 df S 21.240206 31.346568 10.206115 -0.003968 -0.003493 -0.003499 df S 20.303234 28.438598 20.302778 -0.003803 0.004795 -0.005317 df Au 19.796005 13.306104 13.233629 0.000443 -0.000681 -0.000629 df S 26.456180 12.903455 20.332239 0.007558 0.002505 -0.005902 df Au 24.430369 11.746189 11.772014 -0.001463 0.001959 -0.003209 df S 28.557954 10.651697 10.265876 -0.000135 0.006591 -0.003500 df S 31.596334 18.685483 16.250066 -0.004560 -0.003181 0.004053 df Au 15.887933 10.348181 14.702280 -0.000947 0.001172 0.003550 df S 12.332213 8.017278 16.202975 -0.000737 0.005317 0.003261 df S 13.680652 10.819866 6.116587 -0.005773 -0.000869 0.005016 df S 14.520036 27.470208 6.119061 0.002229 0.005452 0.005213 df Au 18.094594 15.987706 17.717821 0.004252 0.007629 0.001823 df S 17.377985 13.125732 21.183758 0.006014 -0.002693 -0.004294 df Au 20.575084 16.397789 8.751889 -0.006318 0.004665 -0.002097 df S 22.194295 13.939042 5.301300 -0.005453 -0.003625 0.003857 df Au 12.986036 25.763434 14.672465 0.001384 0.000178 0.002948 df Au 9.913205 17.676188 11.742771 0.001662 0.000070 -0.003132 df S 6.934066 14.640191 10.186250 0.006127 -0.002709 -0.003359 df S 12.731600 30.006314 16.180893 0.004837 -0.002276 0.003531 df Au 11.092733 11.714126 18.216267 0.001653 0.001049 -0.000481 df Au 10.308458 12.729063 8.156839 0.000372 0.001574 0.000558 df Au 16.539743 29.229884 18.218840 0.000410 -0.001915 -0.000347 df Au 17.849447 29.409677 8.198610 0.000446 -0.001896 0.000384 df Au 29.015062 15.761966 18.259982 -0.002641 0.000348 0.000340 df Au 28.568628 14.530958 8.237412 -0.001715 -0.000529 0.000500 df Au 21.130304 10.111269 7.172369 -0.000378 -0.001043 -0.002179 df S 19.965991 6.278263 8.994044 0.005664 0.005055 0.003366 df Au 20.882276 6.754682 13.258132 0.000391 -0.002403 -0.000495 df Au 19.638105 9.850070 19.353665 0.001506 -0.000045 0.003661 df S 21.898217 6.547409 17.523544 -0.007596 0.002776 -0.003828 df Au 25.431052 25.161485 7.121890 0.003419 -0.001369 -0.002595 df S 29.287701 26.145654 8.972589 -0.008487 0.002675 0.002765 df Au 28.404817 26.654432 13.249441 0.001828 0.000974 0.000015 df Au 26.361453 23.984247 19.329300 0.000813 0.002255 0.001616 df S 28.060141 27.606701 17.530039 0.000232 -0.007926 -0.001920 df Au 10.191127 21.335330 7.123053 -0.001250 0.001755 -0.001837 df S 7.422054 24.229448 8.916950 0.002063 -0.007193 0.002170 df Au 7.405468 23.241475 13.203797 -0.001971 -0.000139 -0.000184 df Au 10.718362 22.779475 19.314007 -0.001532 -0.002403 0.002678 df S 6.738610 22.502175 17.485227 0.007018 0.005698 -0.002477 df Au 18.896182 18.897124 13.227669 -0.000183 0.000038 0.000086 df C 5.011607 16.125346 7.712256 0.000538 -0.000862 0.000669 df C 13.351422 7.402426 6.525613 0.002023 0.002027 -0.000566 df C 6.491935 15.763296 19.891101 0.002363 0.001628 0.000547 df C 13.348913 5.857348 18.710186 0.000805 0.000658 -0.002485 df C 4.795832 25.105628 18.668935 0.000457 -0.002941 0.000892 df C 4.235221 23.534862 7.764104 0.002330 0.001563 -0.000544 df C 14.649650 20.267360 2.776291 0.000092 -0.003739 0.002068 df C 14.703938 20.706638 23.705906 -0.000408 0.002927 -0.001001 df C 10.318135 30.192954 18.654426 0.000290 -0.000796 -0.002487 df C 22.333209 31.209385 19.913808 0.000273 -0.003142 0.000467 df C 23.450815 32.251027 7.700072 0.000092 -0.000726 0.002584 df C 11.718531 29.458506 6.511777 0.000704 -0.002736 -0.000518 df C 22.300501 21.934485 2.746251 -0.001138 0.002157 0.003046 df C 30.287746 29.235686 7.783431 0.000301 -0.002593 -0.000839 df C 31.296363 27.982118 18.691270 -0.002544 0.000693 0.000378 df C 22.460346 21.581767 23.668907 0.001312 -0.003916 -0.001885 df C 32.940575 20.679293 18.739671 -0.000740 0.000084 -0.002789 df C 27.814602 9.744537 19.940664 -0.001267 0.000880 0.001556 df C 28.248330 8.260691 7.773873 0.000888 0.000746 0.000670 df C 31.691309 19.823055 6.637098 -0.002743 0.001037 -0.000695 df C 19.876637 14.461547 2.791339 0.003008 0.001894 0.002163 df C 22.106430 3.838055 7.808440 -0.003072 0.000574 0.000562 df C 20.586803 3.581870 18.718389 0.002828 0.001391 -0.000182 df C 19.399037 14.386270 23.694502 -0.002419 -0.001505 -0.000927 df H 4.202340 14.638785 6.513781 -0.000248 0.000228 0.000091 df H 6.134821 17.440178 6.568865 -0.000250 0.000449 0.000202 df H 3.478968 17.150681 8.662209 -0.000192 -0.000114 -0.000111 df H 12.893833 6.907067 8.483629 -0.000875 -0.000186 -0.000215 df H 15.154546 6.536414 5.984341 -0.000147 0.000125 -0.000369 df H 11.841926 6.744261 5.264067 -0.000040 -0.000567 0.000102 df H 5.531853 14.385510 21.110727 -0.000487 0.000023 0.000048 df H 5.922527 15.472369 17.920804 -0.000420 -0.000666 0.000197 df H 6.015467 17.691541 20.480614 0.000154 -0.000277 0.000404 df H 14.300304 4.255263 17.800755 -0.000492 -0.000148 0.000115 df H 11.658262 5.177464 19.704608 -0.000103 -0.000248 0.000369 df H 14.619968 6.788986 20.055638 -0.000815 0.000177 0.000752 df H 4.810970 25.018365 20.738910 0.000146 -0.000086 -0.000207 df H 2.868022 24.806837 17.965465 -0.000050 0.000088 0.000005 df H 5.490930 26.946163 18.029170 -0.000811 0.000334 -0.000598 df H 3.545054 21.703085 8.435739 -0.000911 -0.000046 0.000409 df H 4.291949 23.556408 5.693204 0.000190 -0.000174 0.000258 df H 2.987417 25.043948 8.447651 -0.000097 0.000058 0.000151 df H 13.377204 20.427838 1.143474 0.000144 0.000440 -0.000309 df H 16.314864 19.153121 2.249966 -0.000052 -0.000036 -0.000124 df H 15.217358 22.162381 3.400323 -0.000493 0.000889 -0.000487 df H 16.618238 20.694789 24.504931 0.000364 -0.000501 0.000178 df H 14.232633 18.823104 22.981974 0.000730 -0.000481 0.000143 df H 13.346965 21.267490 25.169252 0.000206 -0.000172 -0.000049 df H 10.452174 28.598762 19.972386 0.000530 0.000476 0.000650 df H 8.470142 30.199861 17.716695 0.000167 0.000464 0.000054 df H 10.575775 31.978790 19.681137 -0.000295 0.000195 0.000330 df H 22.356903 31.867803 17.950669 -0.000439 0.000859 0.000297 df H 24.246722 30.661822 20.492440 -0.000320 -0.000010 0.000477 df H 21.620069 32.713812 21.152683 0.000097 0.000436 0.000036 df H 22.627751 33.839231 6.646715 0.000116 0.000202 -0.000320 df H 23.822841 30.672918 6.409194 -0.000653 0.000141 -0.000655 df H 25.208035 32.866981 8.611573 -0.000202 0.000470 -0.000056 df H 10.075554 28.326355 5.951892 0.000160 0.000038 -0.000442 df H 11.912264 31.101159 5.257185 -0.000247 0.000416 0.000063 df H 11.500673 30.093544 8.470546 0.000305 0.000822 -0.000289 df H 23.437030 22.876820 1.288233 0.000345 0.000232 -0.000110 df H 20.491848 21.331416 1.927480 -0.000430 -0.000131 -0.000364 df H 23.332339 20.294299 3.480367 -0.000119 -0.000743 -0.000612 df H 30.289611 29.148992 5.713438 -0.000263 -0.000065 0.000216 df H 32.213569 29.569223 8.476392 -0.000013 0.000009 -0.000008 df H 29.044722 30.758222 8.427291 0.000618 0.000668 0.000483 df H 32.000930 29.796837 17.975111 0.000040 -0.000116 -0.000152 df H 32.535148 26.455056 18.051643 0.000706 0.000593 -0.000401 df H 31.228430 28.020031 20.761665 -0.000088 -0.000319 -0.000239 df H 21.254479 19.993628 24.230745 0.000035 0.000139 -0.000000 df H 21.299646 23.169748 23.011752 0.000193 0.000997 0.000415 df H 23.608563 22.189755 25.287349 -0.000392 0.000436 0.000352 df H 33.887480 22.274208 17.813344 0.000466 -0.000397 0.000081 df H 34.344160 19.559091 19.782217 0.000321 0.000138 0.000352 df H 31.478088 21.359681 20.041254 -0.000144 -0.000593 0.000737 df H 28.184511 9.315968 17.948519 -0.000111 -0.000240 -0.000028 df H 26.437683 8.388727 20.689433 0.000267 -0.000025 -0.000061 df H 29.572451 9.650005 21.034953 -0.000149 -0.000289 -0.000039 df H 28.105424 6.413888 8.709123 0.000118 -0.000171 -0.000244 df H 29.953070 8.305170 6.594678 -0.000126 -0.000312 0.000136 df H 26.563485 8.599787 6.614358 -0.000445 -0.000142 0.000283 df H 31.549519 21.818428 6.095226 0.000078 -0.000175 -0.000447 df H 33.037687 18.844473 5.397907 0.000312 0.000183 0.000103 df H 32.318204 19.672831 8.605005 0.000620 -0.000768 -0.000245 df H 20.363226 13.234968 1.188337 -0.000424 -0.000248 -0.000324 df H 20.034611 16.446275 2.216260 0.000111 -0.000065 -0.000133 df H 17.945547 14.044701 3.419915 -0.000463 -0.000799 -0.000461 df H 21.777926 3.654829 5.769629 0.000201 0.000086 -0.000016 df H 21.623546 2.062182 8.762211 0.000094 0.000274 0.000179 df H 24.090846 4.311170 8.155938 0.000445 -0.000202 -0.000344 df H 20.960895 3.511345 20.757009 -0.000147 0.000033 0.000074 df H 21.570498 2.026206 17.764689 -0.000245 0.000139 -0.000176 df H 18.550859 3.443208 18.378395 -0.000388 -0.000288 0.000286 df H 21.262293 14.933978 22.970341 0.000243 0.000814 -0.000046 df H 19.604179 12.946055 25.170489 0.000036 0.000285 0.000032 df H 18.430682 16.045261 24.475714 0.000078 0.000294 0.000132 df binding energy -20.8469294Ha -567.27405eV -13081.907kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.5959079Ha Electrostatic = -1.5965164Ha Exchange-correlation = 7.4378068Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3982342Ha ===================== Total DFT-D energy = -18979.0293395Ha Total Energy Binding E Time Iter Ef -18979.029339Ha -20.8469294Ha 2.0m 16 Df binding energy extrapolated to T=0K -20.8469294 Ha -567.27405 eV Evaluating last optimization step: Predicted energy change = -0.015766 Ha Actual energy change = -0.019264 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.863402 11.120965 9.373642 2 S 7.759167 12.217701 11.215937 3 Au 8.427341 9.905060 4.621139 4 S 6.883171 9.802607 2.788070 5 Au 9.520007 12.922905 7.001506 6 Au 11.389926 13.572437 8.945302 7 Au 7.549749 12.942583 5.047714 8 Au 7.698885 8.126475 6.993545 9 Au 6.204149 9.420971 8.941596 10 Au 8.679100 6.402384 5.053231 11 Au 12.324476 11.890279 7.003770 12 Au 14.714561 10.893515 7.789812 13 Au 11.812636 14.417113 6.209379 14 Au 13.792406 10.648046 5.068789 15 Au 7.191232 11.060909 6.991320 16 S 5.240484 8.135138 10.742630 17 S 15.120947 9.735501 3.271988 18 Au 12.777091 8.946763 7.012471 19 Au 11.521014 10.410325 9.376949 20 S 13.007739 10.810811 11.215637 21 Au 10.720520 11.432145 4.623039 22 S 11.419494 12.823796 2.763696 23 Au 12.386682 7.008473 8.958034 24 S 11.239833 16.587889 5.400843 25 S 10.744008 15.049058 10.743767 26 Au 10.475595 7.041287 7.002935 27 S 14.000008 6.828214 10.759357 28 Au 12.927994 6.215815 6.229482 29 S 15.112218 5.636635 5.432468 30 S 16.720060 9.887932 8.599165 31 Au 8.407532 5.476021 7.780112 32 S 6.525926 4.242561 8.574245 33 S 7.239489 5.725627 3.236759 34 S 7.683672 14.536608 3.238068 35 Au 9.575247 8.460330 9.375867 36 S 9.196033 6.945838 11.209962 37 Au 10.887865 8.677336 4.631300 38 S 11.744715 7.376223 2.805327 39 Au 6.871914 13.633422 7.764334 40 Au 5.245842 9.353836 6.214007 41 S 3.669350 7.747256 5.390331 42 S 6.737273 15.878657 8.562560 43 Au 5.870021 6.198848 9.639634 44 Au 5.455001 6.735930 4.316413 45 Au 8.752455 15.467789 9.640995 46 Au 9.445521 15.562931 4.338518 47 Au 15.354109 8.340873 9.662766 48 Au 15.117867 7.689452 4.359051 49 Au 11.181675 5.350653 3.795454 50 S 10.565548 3.322314 4.759443 51 Au 11.050425 3.574424 7.015902 52 Au 10.392038 5.212433 10.241519 53 S 11.588038 3.464739 9.273060 54 Au 13.457533 13.314884 3.768742 55 S 15.498384 13.835684 4.748089 56 Au 15.031182 14.104918 7.011302 57 Au 13.949880 12.691917 10.228625 58 S 14.848787 14.608837 9.276497 59 Au 5.392912 11.290170 3.769357 60 S 3.927582 12.821672 4.718647 61 Au 3.918805 12.298859 6.987149 62 Au 5.671913 12.054379 10.220533 63 S 3.565919 11.907638 9.252784 64 Au 9.999429 9.999928 6.999781 65 C 2.652028 8.533166 4.081150 66 C 7.065268 3.917195 3.453205 67 C 3.435384 8.341577 10.525917 68 C 7.063940 3.099575 9.901004 69 C 2.537845 13.285326 9.879175 70 C 2.241183 12.454113 4.108587 71 C 7.752261 10.725025 1.469150 72 C 7.780989 10.957481 12.544625 73 C 5.460122 15.977423 9.871497 74 C 11.818225 16.515295 10.537934 75 C 12.409637 17.066509 4.074703 76 C 6.201180 15.588770 3.445884 77 C 11.800917 11.607229 1.453254 78 C 16.027585 15.470859 4.118815 79 C 16.561322 14.807499 9.890994 80 C 11.885503 11.420580 12.525046 81 C 17.431401 10.943010 9.916607 82 C 14.718854 5.156587 10.552145 83 C 14.948372 4.371369 4.113757 84 C 16.770318 10.489909 3.512201 85 C 10.518263 7.652721 1.477113 86 C 11.698219 2.031011 4.132049 87 C 10.894067 1.895444 9.905345 88 C 10.265528 7.612886 12.538591 89 H 2.223782 7.746511 3.446944 90 H 3.246407 9.228945 3.476094 91 H 1.840990 9.075750 4.583844 92 H 6.823123 3.655063 4.489343 93 H 8.019440 3.458922 3.166777 94 H 6.266477 3.568909 2.785624 95 H 2.927330 7.612484 11.171316 96 H 3.134067 8.187625 9.483281 97 H 3.183248 9.361961 10.837874 98 H 7.567395 2.251788 9.419754 99 H 6.169287 2.739796 10.427230 100 H 7.736554 3.592577 10.612987 101 H 2.545856 13.239149 10.974559 102 H 1.517692 13.127213 9.506915 103 H 2.905675 14.259296 9.540626 104 H 1.875962 11.484778 4.464001 105 H 2.271201 12.465514 3.012714 106 H 1.580873 13.252687 4.470304 107 H 7.078912 10.809946 0.605100 108 H 8.633454 10.135395 1.190631 109 H 8.052679 11.727827 1.799374 110 H 8.793993 10.951211 12.967451 111 H 7.531585 9.960758 12.161537 112 H 7.062910 11.254271 13.318994 113 H 5.531052 15.133813 10.568931 114 H 4.482206 15.981078 9.375271 115 H 5.596459 16.922447 10.414809 116 H 11.830763 16.863715 9.499085 117 H 12.830813 16.225537 10.844132 118 H 11.440848 17.311404 11.193518 119 H 11.974090 17.906950 3.517290 120 H 12.606505 16.231409 3.391599 121 H 13.339518 17.392457 4.557048 122 H 5.331753 14.989662 3.149606 123 H 6.303699 16.458025 2.781983 124 H 6.085894 15.924818 4.482420 125 H 12.402342 12.105892 0.681703 126 H 10.843819 11.288099 1.019979 127 H 12.346942 10.739281 1.841731 128 H 16.028572 15.424982 3.023421 129 H 17.046687 15.647359 4.485514 130 H 15.369805 16.276550 4.459530 131 H 16.934163 15.767807 9.512019 132 H 17.216859 13.999413 9.552518 133 H 16.525374 14.827562 10.986600 134 H 11.247386 10.580172 12.822358 135 H 11.271287 12.260903 12.177295 136 H 12.493114 11.742313 13.381489 137 H 17.932482 11.787003 9.426416 138 H 18.174147 10.350225 10.468299 139 H 16.657487 11.303057 10.605375 140 H 14.914601 4.929798 9.497947 141 H 13.990219 4.439123 10.948376 142 H 15.649067 5.106562 11.131218 143 H 14.872750 3.394083 4.608669 144 H 15.850482 4.394907 3.489753 145 H 14.056791 4.550811 3.500168 146 H 16.695287 11.545815 3.225455 147 H 17.482791 9.972066 2.856450 148 H 17.102057 10.410414 4.553573 149 H 10.775755 7.003643 0.628841 150 H 10.601860 8.702994 1.172794 151 H 9.496375 7.432136 1.809741 152 H 11.524382 1.934052 3.053156 153 H 11.442688 1.091260 4.636762 154 H 12.748327 2.281373 4.315936 155 H 11.092028 1.858124 10.984136 156 H 11.414616 1.072222 9.400669 157 H 9.816692 1.822067 9.725428 158 H 11.251521 7.902721 12.155381 159 H 10.374085 6.850757 13.319649 160 H 9.753097 8.490786 12.951990 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.006817 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.082991 Norm of Displacement of Cartesian Coordinates: 0.152329 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 4 -18979.0293395 -0.0192642 0.011731 0.022345 Step 4 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.192642E-01 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.117310E-01 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.223447E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.633981Ha -20.4515711Ha 1.53E-02 2.1m 1 Ef -18978.626382Ha -20.4439724Ha 1.20E-02 2.2m 2 Ef -18978.634551Ha -20.4521406Ha 2.37E-03 2.2m 3 Ef -18978.633971Ha -20.4515613Ha 1.13E-03 2.2m 4 Ef -18978.633889Ha -20.4514787Ha 7.80E-04 2.2m 5 Ef -18978.633861Ha -20.4514505Ha 5.46E-04 2.2m 6 Ef -18978.633865Ha -20.4514550Ha 8.94E-05 2.3m 7 Ef -18978.633883Ha -20.4514727Ha 3.87E-05 2.3m 8 Ef -18978.633887Ha -20.4514768Ha 1.82E-05 2.3m 9 Ef -18978.633888Ha -20.4514782Ha 1.10E-05 2.3m 10 Ef -18978.633889Ha -20.4514793Ha 6.29E-06 2.3m 11 Ef -18978.633891Ha -20.4514805Ha 2.20E-06 2.4m 12 Ef -18978.633891Ha -20.4514810Ha 9.63E-07 2.4m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16271Ha -4.428eV Energy of Lowest Unoccupied Molecular Orbital: -0.11223Ha -3.054eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.750651 21.021300 17.712613 0.004117 -0.007767 0.001712 df S 14.668897 23.095235 21.199042 -0.004346 -0.002365 -0.004092 df Au 15.922527 18.712543 8.733730 0.007475 0.002738 -0.002459 df S 13.006698 18.515264 5.262814 -0.000230 0.005440 0.004145 df Au 17.990434 24.416796 13.231255 -0.000591 0.003273 0.000114 df Au 21.524461 25.646837 16.908936 0.000795 0.000056 -0.000092 df Au 14.265673 24.457670 9.534673 -0.000737 -0.000928 0.000647 df Au 14.550545 15.359001 13.216281 -0.001830 -0.001815 -0.000053 df Au 11.724130 17.804698 16.901997 -0.000427 0.000919 0.000379 df Au 16.402320 12.099629 9.544987 0.000831 -0.000753 0.000359 df Au 23.290428 22.468474 13.235812 0.000653 0.000726 -0.000946 df Au 27.809432 20.586288 14.719223 -0.000951 -0.001341 0.003176 df Au 22.323732 27.243514 11.734534 -0.001130 -0.001349 -0.003263 df Au 26.064485 20.122473 9.574972 0.000314 0.001418 0.000886 df Au 13.589655 20.902814 13.211986 -0.000782 0.000202 -0.000380 df S 9.903520 15.375462 20.308098 -0.001819 -0.004510 -0.004662 df S 28.574627 18.398527 6.177220 0.002885 -0.004215 0.004748 df Au 24.142534 16.907759 13.252372 0.002492 -0.001386 -0.000074 df Au 21.775914 19.668000 17.719415 -0.008048 0.000588 0.002481 df S 24.585747 20.420193 21.200248 -0.001663 0.005346 -0.004149 df Au 20.256233 21.607650 8.738314 -0.001240 -0.008324 -0.000605 df S 21.571960 24.235497 5.221411 0.003943 0.000116 0.001423 df Au 23.406581 13.242974 16.933505 -0.001204 -0.000590 -0.000449 df S 21.247514 31.351849 10.211231 -0.003464 -0.003027 -0.002730 df S 20.303580 28.436484 20.309830 -0.003152 0.004040 -0.004626 df Au 19.795835 13.305599 13.234184 0.000490 -0.000628 -0.000665 df S 26.453295 12.901787 20.339674 0.006530 0.002098 -0.005096 df Au 24.429414 11.745231 11.773135 -0.001520 0.001975 -0.003263 df S 28.557637 10.639277 10.274502 -0.000077 0.005806 -0.002737 df S 31.606985 18.691117 16.243333 -0.004013 -0.002769 0.003252 df Au 15.888005 10.345975 14.701569 -0.000847 0.001109 0.003613 df S 12.332736 8.007046 16.198143 -0.000659 0.004708 0.002507 df S 13.680588 10.823936 6.110297 -0.004732 -0.000839 0.004270 df S 14.517193 27.468639 6.111852 0.001803 0.004583 0.004508 df Au 18.088097 15.985816 17.716523 0.004207 0.007273 0.001702 df S 17.366233 13.128031 21.187364 0.004918 -0.002342 -0.004221 df Au 20.581319 16.397494 8.753326 -0.006187 0.004405 -0.001937 df S 22.204075 13.942198 5.297464 -0.004645 -0.003091 0.003776 df Au 12.983623 25.765047 14.672137 0.001276 0.000119 0.003003 df Au 9.912369 17.679339 11.743108 0.001664 0.000163 -0.003193 df S 6.921081 14.649448 10.194140 0.005382 -0.002378 -0.002599 df S 12.720710 30.011755 16.176061 0.004278 -0.001989 0.002783 df Au 11.095451 11.708668 18.221076 0.001514 0.000888 -0.000416 df Au 10.300268 12.736996 8.152861 0.000259 0.001428 0.000373 df Au 16.531634 29.230268 18.223827 0.000320 -0.001708 -0.000271 df Au 17.854108 29.411359 8.194529 0.000471 -0.001710 0.000336 df Au 29.019899 15.766710 18.262970 -0.002308 0.000367 0.000309 df Au 28.567805 14.523649 8.234614 -0.001540 -0.000510 0.000344 df Au 21.131836 10.113266 7.176860 -0.000256 -0.001014 -0.002112 df S 19.950988 6.273963 8.990267 0.004664 0.004627 0.002927 df Au 20.881825 6.753156 13.258961 0.000442 -0.002481 -0.000510 df Au 19.639445 9.850472 19.357738 0.001676 -0.000180 0.003784 df S 21.912406 6.547208 17.528340 -0.006590 0.002656 -0.003503 df Au 25.432469 25.158740 7.118732 0.003313 -0.001406 -0.002834 df S 29.300005 26.137026 8.969726 -0.007581 0.002181 0.002663 df Au 28.404556 26.654427 13.248768 0.001862 0.000976 0.000041 df Au 26.361105 23.980497 19.325718 0.000843 0.002041 0.001642 df S 28.051741 27.619293 17.531735 -0.000146 -0.006917 -0.001709 df Au 10.192286 21.332467 7.126335 -0.001256 0.001610 -0.001849 df S 7.425455 24.244383 8.914382 0.002089 -0.006169 0.001911 df Au 7.402839 23.242727 13.203975 -0.002013 -0.000148 -0.000175 df Au 10.717952 22.775816 19.314869 -0.001563 -0.002498 0.002798 df S 6.728578 22.490530 17.487840 0.006276 0.004958 -0.002359 df Au 18.896190 18.896653 13.227962 -0.000196 0.000045 0.000083 df C 5.004328 16.135842 7.714086 0.000295 -0.000713 0.000580 df C 13.337400 7.406615 6.533996 0.001557 0.001516 -0.000581 df C 6.490358 15.755047 19.880096 0.001775 0.001330 0.000630 df C 13.355758 5.849429 18.708281 0.000591 0.000412 -0.001913 df C 4.799347 25.107391 18.672092 0.000265 -0.002412 0.000792 df C 4.238968 23.532241 7.762634 0.001866 0.001322 -0.000342 df C 14.651179 20.275051 2.778052 0.000153 -0.003155 0.001590 df C 14.702634 20.700530 23.702584 -0.000265 0.002403 -0.000801 df C 10.307028 30.192482 18.653390 0.000145 -0.000472 -0.001913 df C 22.324784 31.214599 19.899351 0.000234 -0.002399 0.000528 df C 23.459168 32.250585 7.700491 0.000076 -0.000360 0.001992 df C 11.720614 29.465655 6.522421 0.000481 -0.002111 -0.000526 df C 22.303017 21.929485 2.747626 -0.000849 0.001564 0.002365 df C 30.284613 29.235493 7.781785 0.000289 -0.002104 -0.000707 df C 31.293241 27.979041 18.692041 -0.001976 0.000570 0.000275 df C 22.460142 21.588248 23.668658 0.001084 -0.003258 -0.001401 df C 32.945282 20.687575 18.737943 -0.000417 0.000089 -0.002149 df C 27.826087 9.749070 19.929300 -0.001061 0.000618 0.001428 df C 28.247138 8.251207 7.777358 0.000815 0.000451 0.000555 df C 31.696371 19.814244 6.651383 -0.002101 0.000877 -0.000668 df C 19.873807 14.458244 2.792389 0.002447 0.001586 0.001669 df C 22.105870 3.841069 7.806931 -0.002480 0.000404 0.000430 df C 20.586558 3.583516 18.720460 0.002285 0.001073 -0.000084 df C 19.402148 14.386787 23.692236 -0.001986 -0.001117 -0.000650 df H 4.194697 14.648014 6.517562 -0.000194 0.000223 0.000090 df H 6.135200 17.443397 6.569930 -0.000176 0.000398 0.000201 df H 3.472453 17.168273 8.657254 -0.000215 -0.000086 -0.000200 df H 12.880363 6.922881 8.494995 -0.000748 -0.000176 -0.000174 df H 15.139258 6.534522 5.998335 -0.000088 0.000229 -0.000276 df H 11.826247 6.748525 5.274993 0.000012 -0.000533 0.000124 df H 5.526655 14.376622 21.095669 -0.000486 0.000041 0.000021 df H 5.935373 15.462444 17.905889 -0.000354 -0.000544 0.000130 df H 6.008578 17.684101 20.462674 0.000278 -0.000237 0.000291 df H 14.310160 4.250267 17.796800 -0.000388 -0.000076 0.000075 df H 11.668565 5.166962 19.705981 -0.000070 -0.000268 0.000306 df H 14.630144 6.785786 20.047120 -0.000695 0.000184 0.000610 df H 4.816083 25.018145 20.742036 0.000172 -0.000135 -0.000207 df H 2.869150 24.819682 17.970875 -0.000063 0.000041 0.000089 df H 5.507196 26.943119 18.033697 -0.000761 0.000320 -0.000516 df H 3.560605 21.696899 8.435547 -0.000860 -0.000092 0.000302 df H 4.297471 23.551746 5.691687 0.000230 -0.000135 0.000258 df H 2.982624 25.035796 8.442088 -0.000085 0.000079 0.000025 df H 13.381762 20.441333 1.143618 0.000179 0.000383 -0.000358 df H 16.317784 19.162712 2.252037 -0.000056 -0.000087 -0.000015 df H 15.218222 22.166061 3.414023 -0.000410 0.000881 -0.000421 df H 16.614976 20.682005 24.505896 0.000339 -0.000480 0.000252 df H 14.225771 18.821933 22.969621 0.000596 -0.000490 0.000161 df H 13.343320 21.259696 25.164447 0.000172 -0.000153 -0.000081 df H 10.444385 28.593590 19.965158 0.000478 0.000355 0.000480 df H 8.459324 30.195265 17.715079 0.000187 0.000313 0.000031 df H 10.561855 31.977066 19.682369 -0.000310 0.000196 0.000264 df H 22.338503 31.859510 17.931667 -0.000377 0.000726 0.000236 df H 24.242156 30.671935 20.470096 -0.000303 -0.000144 0.000392 df H 21.614180 32.723562 21.133563 0.000148 0.000397 0.000007 df H 22.639983 33.839021 6.645191 0.000159 0.000189 -0.000268 df H 23.828960 30.667487 6.415309 -0.000552 0.000051 -0.000501 df H 25.217815 32.861638 8.612534 -0.000177 0.000316 -0.000018 df H 10.074079 28.335620 5.968934 0.000226 -0.000088 -0.000352 df H 11.911246 31.110917 5.271086 -0.000268 0.000405 0.000065 df H 11.513142 30.092957 8.484805 0.000247 0.000706 -0.000259 df H 23.439398 22.875959 1.292679 0.000389 0.000356 0.000098 df H 20.495604 21.320926 1.930760 -0.000471 -0.000165 -0.000178 df H 23.338352 20.293395 3.485941 -0.000101 -0.000802 -0.000666 df H 30.286811 29.147499 5.711770 -0.000268 -0.000108 0.000212 df H 32.208834 29.580097 8.473552 0.000021 0.000005 -0.000108 df H 29.031034 30.749404 8.424323 0.000575 0.000650 0.000394 df H 32.006908 29.791552 17.979310 0.000010 -0.000060 -0.000066 df H 32.522426 26.444660 18.052125 0.000672 0.000537 -0.000308 df H 31.224045 28.015401 20.762464 -0.000136 -0.000297 -0.000253 df H 21.252708 20.001545 24.231635 0.000046 0.000061 -0.000100 df H 21.300949 23.172745 23.001227 0.000113 0.000898 0.000353 df H 23.605981 22.200004 25.287157 -0.000395 0.000365 0.000378 df H 33.887807 22.285098 17.811580 0.000327 -0.000342 0.000040 df H 34.349370 19.570399 19.782438 0.000316 0.000149 0.000294 df H 31.477071 21.366280 20.033475 -0.000187 -0.000497 0.000544 df H 28.196712 9.335566 17.934250 -0.000129 -0.000229 -0.000024 df H 26.456690 8.381735 20.670905 0.000296 -0.000021 -0.000062 df H 29.585192 9.657629 21.021658 -0.000169 -0.000275 -0.000057 df H 28.099177 6.402312 8.707497 0.000126 -0.000185 -0.000297 df H 29.954051 8.296629 6.601489 -0.000145 -0.000255 0.000126 df H 26.565750 8.597281 6.615066 -0.000400 -0.000078 0.000245 df H 31.558802 21.811736 6.116214 -0.000079 -0.000143 -0.000334 df H 33.047620 18.836703 5.416982 0.000330 0.000210 0.000112 df H 32.309430 19.658668 8.623235 0.000551 -0.000658 -0.000243 df H 20.355650 13.231566 1.188245 -0.000402 -0.000186 -0.000367 df H 20.029954 16.443371 2.217955 0.000172 -0.000019 -0.000017 df H 17.945878 14.042929 3.430688 -0.000454 -0.000710 -0.000413 df H 21.782293 3.657519 5.767364 0.000151 0.000013 0.000008 df H 21.625180 2.063187 8.757986 -0.000004 0.000297 0.000140 df H 24.086945 4.322297 8.160754 0.000425 -0.000158 -0.000330 df H 20.957973 3.510197 20.759441 -0.000089 -0.000008 0.000057 df H 21.568590 2.026274 17.767641 -0.000149 0.000195 -0.000137 df H 18.551074 3.452834 18.376279 -0.000368 -0.000269 0.000291 df H 21.264537 14.925602 22.959955 0.000255 0.000680 -0.000018 df H 19.608198 12.944799 25.166319 0.000059 0.000247 -0.000021 df H 18.442413 16.048609 24.477743 0.000076 0.000250 0.000174 df binding energy -20.8495275Ha -567.34475eV -13083.537kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.5633330Ha Electrostatic = -1.6187009Ha Exchange-correlation = 7.4246306Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3980464Ha ===================== Total DFT-D energy = -18979.0319375Ha Total Energy Binding E Time Iter Ef -18979.031938Ha -20.8495275Ha 2.5m 14 Df binding energy extrapolated to T=0K -20.8495275 Ha -567.34475 eV Evaluating last optimization step: Predicted energy change = -0.006817 Ha Actual energy change = -0.002598 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.864063 11.123993 9.373111 2 S 7.762446 12.221472 11.218050 3 Au 8.425839 9.902251 4.621691 4 S 6.882848 9.797856 2.784961 5 Au 9.520127 12.920812 7.001679 6 Au 11.390254 13.571722 8.947823 7 Au 7.549069 12.942442 5.045532 8 Au 7.699817 8.127633 6.993755 9 Au 6.204142 9.421840 8.944152 10 Au 8.679734 6.402848 5.050989 11 Au 12.324764 11.889804 7.004090 12 Au 14.716118 10.893794 7.789078 13 Au 11.813210 14.416647 6.209648 14 Au 13.792732 10.648354 5.066857 15 Au 7.191336 11.061293 6.991482 16 S 5.240717 8.136344 10.746583 17 S 15.121042 9.736081 3.268844 18 Au 12.775679 8.947201 7.012853 19 Au 11.523317 10.407857 9.376711 20 S 13.010217 10.805901 11.218688 21 Au 10.719137 11.434276 4.624116 22 S 11.415389 12.824873 2.763052 23 Au 12.386229 7.007880 8.960825 24 S 11.243700 16.590684 5.403551 25 S 10.744192 15.047939 10.747499 26 Au 10.475505 7.041020 7.003229 27 S 13.998481 6.827332 10.763292 28 Au 12.927489 6.215309 6.230075 29 S 15.112051 5.630063 5.437032 30 S 16.725696 9.890913 8.595601 31 Au 8.407570 5.474854 7.779735 32 S 6.526203 4.237146 8.571688 33 S 7.239455 5.727780 3.233430 34 S 7.682168 14.535778 3.234253 35 Au 9.571809 8.459329 9.375180 36 S 9.189815 6.947055 11.211870 37 Au 10.891165 8.677180 4.632061 38 S 11.749890 7.377894 2.803297 39 Au 6.870637 13.634276 7.764160 40 Au 5.245400 9.355503 6.214185 41 S 3.662478 7.752154 5.394507 42 S 6.731510 15.881537 8.560003 43 Au 5.871460 6.195960 9.642178 44 Au 5.450667 6.740128 4.314308 45 Au 8.748164 15.467991 9.643634 46 Au 9.447987 15.563821 4.336358 47 Au 15.356669 8.343384 9.664347 48 Au 15.117431 7.685584 4.357570 49 Au 11.182486 5.351710 3.797831 50 S 10.557608 3.320038 4.757445 51 Au 11.050186 3.573616 7.016340 52 Au 10.392746 5.212645 10.243674 53 S 11.595546 3.464634 9.275598 54 Au 13.458283 13.313432 3.767071 55 S 15.504895 13.831118 4.746575 56 Au 15.031044 14.104916 7.010946 57 Au 13.949696 12.689933 10.226730 58 S 14.844342 14.615500 9.277395 59 Au 5.393525 11.288655 3.771094 60 S 3.929382 12.829575 4.717288 61 Au 3.917414 12.299521 6.987243 62 Au 5.671696 12.052443 10.220988 63 S 3.560610 11.901476 9.254167 64 Au 9.999433 9.999678 6.999936 65 C 2.648176 8.538720 4.082119 66 C 7.057848 3.919412 3.457642 67 C 3.434550 8.337212 10.520094 68 C 7.067563 3.095385 9.899996 69 C 2.539705 13.286259 9.880845 70 C 2.243165 12.452726 4.107809 71 C 7.753070 10.729095 1.470082 72 C 7.780299 10.954249 12.542867 73 C 5.454245 15.977174 9.870949 74 C 11.813767 16.518054 10.530283 75 C 12.414057 17.066274 4.074924 76 C 6.202282 15.592553 3.451517 77 C 11.802248 11.604584 1.453981 78 C 16.025927 15.470757 4.117943 79 C 16.559670 14.805871 9.891402 80 C 11.885396 11.424009 12.524914 81 C 17.433892 10.947393 9.915693 82 C 14.724931 5.158985 10.546131 83 C 14.947742 4.366351 4.115601 84 C 16.772997 10.485246 3.519760 85 C 10.516766 7.650973 1.477668 86 C 11.697922 2.032606 4.131250 87 C 10.893938 1.896315 9.906441 88 C 10.267174 7.613160 12.537391 89 H 2.219738 7.751395 3.448945 90 H 3.246608 9.230648 3.476657 91 H 1.837543 9.085059 4.581221 92 H 6.815994 3.663431 4.495358 93 H 8.011350 3.457920 3.174182 94 H 6.258181 3.571166 2.791406 95 H 2.924580 7.607781 11.163347 96 H 3.140864 8.182373 9.475388 97 H 3.179603 9.358023 10.828381 98 H 7.572610 2.249144 9.417661 99 H 6.174739 2.734238 10.427956 100 H 7.741939 3.590883 10.608479 101 H 2.548562 13.239032 10.976213 102 H 1.518289 13.134010 9.509777 103 H 2.914283 14.257684 9.543021 104 H 1.884191 11.481505 4.463899 105 H 2.274124 12.463047 3.011911 106 H 1.578337 13.248373 4.467361 107 H 7.081323 10.817088 0.605177 108 H 8.635000 10.140470 1.191727 109 H 8.053136 11.729774 1.806623 110 H 8.792266 10.944446 12.967962 111 H 7.527954 9.960138 12.155000 112 H 7.060981 11.250147 13.316452 113 H 5.526930 15.131076 10.565107 114 H 4.476481 15.978646 9.374416 115 H 5.589093 16.921535 10.415461 116 H 11.821027 16.859326 9.489029 117 H 12.828397 16.230889 10.832308 118 H 11.437732 17.316563 11.183400 119 H 11.980563 17.906839 3.516484 120 H 12.609743 16.228535 3.394835 121 H 13.344693 17.389630 4.557557 122 H 5.330973 14.994564 3.158624 123 H 6.303160 16.463188 2.789339 124 H 6.092492 15.924507 4.489966 125 H 12.403595 12.105436 0.684056 126 H 10.845806 11.282548 1.021714 127 H 12.350124 10.738802 1.844681 128 H 16.027090 15.424192 3.022539 129 H 17.044181 15.653113 4.484011 130 H 15.362562 16.271884 4.457960 131 H 16.937326 15.765010 9.514241 132 H 17.210127 13.993912 9.552773 133 H 16.523053 14.825112 10.987023 134 H 11.246449 10.584362 12.822829 135 H 11.271977 12.262488 12.171725 136 H 12.491747 11.747736 13.381387 137 H 17.932655 11.792766 9.425482 138 H 18.176904 10.356209 10.468415 139 H 16.656949 11.306548 10.601258 140 H 14.921057 4.940169 9.490396 141 H 14.000277 4.435423 10.938572 142 H 15.655809 5.110597 11.124182 143 H 14.869444 3.387958 4.607809 144 H 15.851001 4.390387 3.493358 145 H 14.057989 4.549485 3.500542 146 H 16.700199 11.542273 3.236561 147 H 17.488047 9.967954 2.866544 148 H 17.097414 10.402919 4.563219 149 H 10.771746 7.001843 0.628792 150 H 10.599395 8.701457 1.173691 151 H 9.496550 7.431198 1.815442 152 H 11.526693 1.935476 3.051957 153 H 11.443553 1.091792 4.634526 154 H 12.746262 2.287261 4.318485 155 H 11.090481 1.857516 10.985423 156 H 11.413606 1.072258 9.402231 157 H 9.816806 1.827161 9.724308 158 H 11.252708 7.898289 12.149885 159 H 10.376212 6.850092 13.317442 160 H 9.759305 8.492558 12.953064 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.006583 Ha New Cartesian Coordinates Obtained by Inverse Iteration Warning: Exceeded allowed number of iterative cycles in get_card an internal coordinate may have approached 180 degrees, new set of delocalized internals will be generated Warning: Backtransformation failed Message: New Coordinates will be constructed scale atom vdw radii 1.50000000000000 1 Message: Number degrees of freedom was redefined 477 Schmidt-Orthogonalized Set of 471 Active and 6 Constraint Vectors *** OPTIMIZATION USES DELOCALIZED INTERNALS *** The preliminary size of active space is : 471 There are : 477 degrees of freedom There are likely: 1344 primitive internals Geometry optimization: predicted energy change is -0.001839 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.136274 Norm of Displacement of Cartesian Coordinates: 0.341353 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 5 -18979.0319375 -0.0025981 0.010235 0.046844 Step 5 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.259807E-02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.102351E-01 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.468437E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.636477Ha -20.4540670Ha 1.53E-02 2.6m 1 Ef -18978.629807Ha -20.4473973Ha 1.20E-02 2.6m 2 Ef -18978.638023Ha -20.4556133Ha 2.42E-03 2.6m 3 Ef -18978.637398Ha -20.4549883Ha 1.12E-03 2.6m 4 Ef -18978.637320Ha -20.4549098Ha 7.82E-04 2.7m 5 Ef -18978.637289Ha -20.4548791Ha 5.07E-04 2.7m 6 Ef -18978.637301Ha -20.4548911Ha 8.87E-05 2.7m 7 Ef -18978.637318Ha -20.4549076Ha 3.96E-05 2.7m 8 Ef -18978.637322Ha -20.4549118Ha 1.87E-05 2.7m 9 Ef -18978.637323Ha -20.4549133Ha 1.11E-05 2.8m 10 Ef -18978.637324Ha -20.4549142Ha 6.69E-06 2.8m 11 Ef -18978.637325Ha -20.4549154Ha 2.50E-06 2.8m 12 Ef -18978.637326Ha -20.4549159Ha 1.14E-06 2.8m 13 Ef -18978.637326Ha -20.4549160Ha 6.77E-07 2.8m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16290Ha -4.433eV 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 16.754316 21.033395 17.712543 0.003547 -0.007407 0.001602 df S 14.685200 23.110505 21.208150 -0.003373 -0.001738 -0.003666 df Au 15.917897 18.699356 8.737495 0.006951 0.002762 -0.002168 df S 13.011524 18.493388 5.252739 -0.000160 0.004626 0.003746 df Au 17.991004 24.410262 13.232514 -0.000485 0.003036 0.000114 df Au 21.524987 25.646267 16.914471 0.001078 0.000332 -0.000044 df Au 14.264423 24.457443 9.531201 -0.001067 -0.000817 0.000551 df Au 14.551167 15.361785 13.218575 -0.001623 -0.001651 -0.000020 df Au 11.721846 17.805065 16.908840 -0.000772 0.001200 0.000565 df Au 16.402057 12.101626 9.541884 0.000869 -0.001025 0.000339 df Au 23.289684 22.465165 13.238101 0.000585 0.000708 -0.001016 df Au 27.812129 20.583600 14.711393 -0.001130 -0.001278 0.002993 df Au 22.323526 27.240489 11.740447 -0.001125 -0.001646 -0.003151 df Au 26.066167 20.120587 9.573056 0.000692 0.001766 0.000871 df Au 13.589868 20.902880 13.213921 -0.000794 0.000146 -0.000422 df S 9.903234 15.370186 20.314460 -0.001560 -0.003727 -0.003761 df S 28.576667 18.393646 6.175306 0.001947 -0.003308 0.003628 df Au 24.137754 16.908191 13.255623 0.002300 -0.001370 -0.000100 df Au 21.781826 19.655373 17.720558 -0.007538 0.000789 0.002106 df S 24.589798 20.395658 21.212340 -0.001412 0.004502 -0.003696 df Au 20.248387 21.613963 8.743686 -0.000875 -0.007706 -0.000591 df S 21.552322 24.236302 5.218925 0.002963 0.000151 0.001761 df Au 23.407047 13.240984 16.941698 -0.001045 -0.000926 -0.000327 df S 21.253929 31.357119 10.225289 -0.002979 -0.002347 -0.001918 df S 20.301103 28.437903 20.314390 -0.002652 0.003317 -0.003801 df Au 19.795096 13.305149 13.237006 0.000534 -0.000654 -0.000774 df S 26.456198 12.905270 20.346312 0.005393 0.001508 -0.003995 df Au 24.429025 11.747623 11.780767 -0.001679 0.002143 -0.003171 df S 28.559427 10.624696 10.299167 -0.000202 0.004665 -0.001944 df S 31.622547 18.695323 16.220914 -0.003328 -0.002409 0.002402 df Au 15.886555 10.343962 14.695530 -0.000659 0.001171 0.003607 df S 12.330391 7.993375 16.180226 -0.000607 0.003977 0.001806 df S 13.673066 10.834807 6.107810 -0.003591 -0.000615 0.003194 df S 14.516142 27.467908 6.106041 0.001467 0.003853 0.003697 df Au 18.070246 15.983958 17.716735 0.004115 0.006593 0.001513 df S 17.334370 13.134822 21.195360 0.004591 -0.001963 -0.003478 df Au 20.593118 16.397508 8.758475 -0.005979 0.003979 -0.001720 df S 22.221861 13.952963 5.292234 -0.003918 -0.002628 0.003489 df Au 12.982396 25.766882 14.668009 0.001249 -0.000077 0.002951 df Au 9.911066 17.683531 11.747231 0.001704 0.000369 -0.003252 df S 6.901454 14.663336 10.212073 0.004499 -0.001825 -0.001877 df S 12.709217 30.020163 16.161163 0.003703 -0.001500 0.002016 df Au 11.096069 11.698019 18.218438 0.001172 0.000774 -0.000362 df Au 10.277903 12.731138 8.161357 -0.000080 0.000583 0.000259 df Au 16.522276 29.234152 18.221703 0.000304 -0.001364 -0.000194 df Au 17.858590 29.413449 8.196322 0.000386 -0.001446 0.000241 df Au 29.030104 15.773525 18.257988 -0.001834 0.000176 0.000252 df Au 28.590138 14.514355 8.245288 -0.000554 -0.000303 0.000257 df Au 21.145173 10.122741 7.183746 0.000211 -0.001030 -0.002045 df S 19.933007 6.281802 8.991436 0.003792 0.003901 0.002741 df Au 20.877299 6.783856 13.262613 0.000204 -0.002084 -0.000362 df Au 19.603092 9.862085 19.331794 0.001026 -0.000507 0.002761 df S 21.926962 6.568105 17.534443 -0.005408 0.002386 -0.002746 df Au 25.422742 25.145207 7.118073 0.003092 -0.001690 -0.002883 df S 29.303708 26.116702 8.966519 -0.006501 0.002061 0.002695 df Au 28.376451 26.630349 13.245056 0.001590 0.000772 0.000022 df Au 26.359623 23.957865 19.320517 0.001061 0.001613 0.001681 df S 28.024893 27.620404 17.528146 -0.000262 -0.005678 -0.001848 df Au 10.200509 21.313341 7.132426 -0.001389 0.001181 -0.001854 df S 7.449622 24.256156 8.915864 0.001894 -0.005042 0.002053 df Au 7.432492 23.231210 13.205686 -0.001761 -0.000198 -0.000128 df Au 10.733465 22.767023 19.311206 -0.001430 -0.002823 0.002711 df S 6.733092 22.468081 17.489366 0.005334 0.004445 -0.002357 df Au 18.895012 18.894976 13.230548 -0.000216 0.000063 0.000079 df C 5.006101 16.160610 7.721109 0.000223 -0.000322 0.000467 df C 13.310055 7.419481 6.550939 0.001040 0.001211 -0.000293 df C 6.488972 15.727559 19.855642 0.001322 0.001029 0.000607 df C 13.366021 5.838648 18.690258 0.000449 0.000313 -0.001317 df C 4.822029 25.104985 18.664006 0.000153 -0.001772 0.000627 df C 4.263481 23.522366 7.769407 0.001475 0.000943 -0.000213 df C 14.647662 20.285365 2.780705 0.000218 -0.002331 0.001093 df C 14.704868 20.700712 23.700832 -0.000140 0.001709 -0.000630 df C 10.297577 30.193482 18.644187 0.000149 -0.000277 -0.001327 df C 22.306681 31.225049 19.865136 0.000126 -0.001689 0.000651 df C 23.464732 32.246303 7.707393 0.000020 -0.000239 0.001428 df C 11.730460 29.478138 6.546766 0.000419 -0.001555 -0.000558 df C 22.298200 21.924208 2.749603 -0.000783 0.001364 0.001467 df C 30.264982 29.230433 7.794008 0.000276 -0.001658 -0.000483 df C 31.273243 27.962268 18.681749 -0.001594 0.000444 0.000295 df C 22.469578 21.600189 23.672799 0.000673 -0.002272 -0.000931 df C 32.955688 20.695847 18.718560 -0.000363 0.000049 -0.001422 df C 27.854837 9.766894 19.903640 -0.000661 0.000509 0.001001 df C 28.244509 8.242767 7.795633 0.000367 0.000243 0.000438 df C 31.700912 19.797586 6.686123 -0.001594 0.000511 -0.000389 df C 19.871361 14.450217 2.797359 0.001725 0.001225 0.001133 df C 22.101843 3.855368 7.812208 -0.001768 0.000380 0.000137 df C 20.587240 3.602209 18.712241 0.001612 0.000838 -0.000090 df C 19.388005 14.380330 23.694815 -0.001689 -0.000413 -0.000411 df H 4.189771 14.675228 6.525714 -0.000030 0.000079 0.000017 df H 6.154451 17.452699 6.577007 -0.000118 0.000275 0.000192 df H 3.481313 17.209491 8.657471 -0.000179 -0.000021 -0.000053 df H 12.855207 6.952271 8.516237 -0.000491 -0.000114 -0.000121 df H 15.105360 6.530426 6.020539 -0.000075 0.000148 -0.000080 df H 11.792295 6.769744 5.295719 -0.000020 -0.000230 -0.000063 df H 5.528018 14.341380 21.063796 -0.000236 0.000040 0.000080 df H 5.958431 15.431933 17.875321 -0.000152 -0.000326 0.000051 df H 5.984710 17.653839 20.429819 0.000106 -0.000193 0.000116 df H 14.323804 4.242946 17.775605 -0.000160 -0.000041 0.000046 df H 11.682821 5.153954 19.692053 -0.000112 -0.000160 0.000116 df H 14.645920 6.779155 20.020647 -0.000517 0.000113 0.000412 df H 4.832319 25.020461 20.734646 0.000172 -0.000076 -0.000058 df H 2.891552 24.830147 17.958084 -0.000136 -0.000198 0.000120 df H 5.552886 26.930160 18.024316 -0.000546 0.000093 -0.000410 df H 3.607449 21.681644 8.446781 -0.000489 -0.000098 0.000203 df H 4.315908 23.539500 5.697753 0.000100 -0.000118 0.000073 df H 2.997599 25.017432 8.449386 0.000026 0.000177 -0.000092 df H 13.374554 20.457080 1.150236 0.000098 0.000141 -0.000268 df H 16.320803 19.187459 2.244841 0.000038 0.000002 -0.000009 df H 15.206449 22.170144 3.438402 -0.000374 0.000583 -0.000212 df H 16.614951 20.676316 24.507656 0.000207 -0.000205 0.000114 df H 14.221660 18.830241 22.952739 0.000393 -0.000300 0.000058 df H 13.342124 21.256348 25.161210 0.000087 -0.000128 -0.000041 df H 10.437209 28.591123 19.951247 0.000275 0.000271 0.000335 df H 8.448077 30.192636 17.708650 0.000056 0.000075 0.000027 df H 10.553823 31.977235 19.673144 -0.000173 0.000155 0.000085 df H 22.303548 31.844570 17.889231 -0.000295 0.000370 0.000061 df H 24.232777 30.701537 20.425013 -0.000129 -0.000025 0.000199 df H 21.593431 32.740133 21.089445 0.000113 0.000149 0.000080 df H 22.645883 33.834222 6.651772 0.000068 0.000159 -0.000138 df H 23.832594 30.659191 6.427011 -0.000318 0.000068 -0.000365 df H 25.226500 32.853348 8.616342 -0.000066 0.000093 -0.000019 df H 10.071687 28.361747 6.002197 0.000102 -0.000023 -0.000198 df H 11.923881 31.126715 5.301261 -0.000149 0.000159 -0.000006 df H 11.541259 30.092009 8.515446 0.000147 0.000464 -0.000116 df H 23.434400 22.863946 1.291082 0.000224 -0.000002 -0.000000 df H 20.496683 21.303507 1.931410 -0.000156 -0.000025 -0.000191 df H 23.338432 20.301244 3.508307 -0.000047 -0.000394 -0.000202 df H 30.274511 29.152945 5.723009 -0.000235 -0.000021 0.000002 df H 32.184104 29.589203 8.492909 0.000133 -0.000096 -0.000191 df H 28.990594 30.724133 8.440195 0.000406 0.000374 0.000351 df H 31.997696 29.769844 17.967140 -0.000102 0.000056 0.000044 df H 32.483968 26.414805 18.038736 0.000428 0.000299 -0.000301 df H 31.210991 28.000572 20.752785 -0.000014 -0.000224 -0.000107 df H 21.251221 20.026599 24.249955 -0.000082 0.000048 -0.000094 df H 21.320524 23.183338 22.988155 0.000214 0.000527 0.000200 df H 23.624584 22.215652 25.282828 -0.000151 0.000155 0.000239 df H 33.893390 22.296632 17.792140 0.000143 -0.000133 0.000019 df H 34.360160 19.579370 19.762100 0.000179 0.000064 0.000132 df H 31.485943 21.375173 20.011012 0.000015 -0.000286 0.000326 df H 28.224323 9.376462 17.903847 -0.000134 -0.000174 -0.000061 df H 26.497648 8.382353 20.636905 0.000053 0.000088 0.000034 df H 29.617786 9.684354 20.991037 -0.000064 -0.000105 -0.000025 df H 28.082827 6.394863 8.725268 0.000120 -0.000075 -0.000089 df H 29.957357 8.283433 6.627533 -0.000035 -0.000057 -0.000012 df H 26.571683 8.599123 6.624757 -0.000235 -0.000091 0.000125 df H 31.577460 21.798152 6.159042 -0.000114 -0.000104 -0.000091 df H 33.058628 18.817245 5.461265 0.000165 0.000125 -0.000053 df H 32.288682 19.635623 8.665243 0.000391 -0.000427 -0.000169 df H 20.351993 13.219974 1.196320 -0.000191 -0.000079 -0.000236 df H 20.012666 16.434305 2.215356 0.000075 0.000016 -0.000018 df H 17.951527 14.030856 3.454105 -0.000214 -0.000540 -0.000225 df H 21.782204 3.672518 5.771902 0.000001 -0.000046 0.000005 df H 21.626741 2.073403 8.759427 -0.000041 0.000121 0.000099 df H 24.077845 4.348104 8.173667 0.000184 -0.000026 -0.000228 df H 20.943963 3.527342 20.753821 0.000054 0.000042 0.000048 df H 21.575121 2.043872 17.766538 -0.000074 0.000072 -0.000100 df H 18.555390 3.478393 18.350054 -0.000167 -0.000093 0.000216 df H 21.249394 14.907344 22.953892 0.000047 0.000417 -0.000025 df H 19.592230 12.932577 25.163883 0.000064 0.000114 -0.000021 df H 18.438856 16.044591 24.486979 0.000019 0.000118 0.000150 df binding energy -20.8529107Ha -567.43681eV -13085.660kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.5810604Ha Electrostatic = -1.5952073Ha Exchange-correlation = 7.4154294Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3979946Ha ===================== Total DFT-D energy = -18979.0353207Ha Total Energy Binding E Time Iter Ef -18979.035321Ha -20.8529107Ha 3.0m 15 Df binding energy extrapolated to T=0K -20.8529107 Ha -567.43681 eV Evaluating last optimization step: Predicted energy change = -0.001839 Ha Actual energy change = -0.003383 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.866002 11.130393 9.373074 2 S 7.771073 12.229553 11.222869 3 Au 8.423389 9.895273 4.623683 4 S 6.885402 9.786280 2.779630 5 Au 9.520429 12.917354 7.002345 6 Au 11.390532 13.571420 8.950753 7 Au 7.548408 12.942321 5.043694 8 Au 7.700146 8.129106 6.994969 9 Au 6.202934 9.422034 8.947773 10 Au 8.679595 6.403905 5.049347 11 Au 12.324370 11.888053 7.005302 12 Au 14.717545 10.892372 7.784934 13 Au 11.813101 14.415046 6.212777 14 Au 13.793622 10.647356 5.065843 15 Au 7.191449 11.061327 6.992506 16 S 5.240566 8.133552 10.749949 17 S 15.122121 9.733498 3.267831 18 Au 12.773149 8.947429 7.014573 19 Au 11.526446 10.401175 9.377315 20 S 13.012361 10.792918 11.225087 21 Au 10.714985 11.437617 4.626959 22 S 11.404998 12.825299 2.761736 23 Au 12.386476 7.006827 8.965160 24 S 11.247095 16.593473 5.410990 25 S 10.742881 15.048690 10.749912 26 Au 10.475114 7.040782 7.004722 27 S 14.000017 6.829175 10.766805 28 Au 12.927284 6.216574 6.234113 29 S 15.112998 5.622347 5.450085 30 S 16.733931 9.893139 8.583738 31 Au 8.406803 5.473789 7.776540 32 S 6.524962 4.229912 8.562207 33 S 7.235475 5.733533 3.232114 34 S 7.681611 14.535391 3.231178 35 Au 9.562362 8.458346 9.375293 36 S 9.172954 6.950649 11.216102 37 Au 10.897409 8.677187 4.634786 38 S 11.759302 7.383590 2.800530 39 Au 6.869988 13.635247 7.761976 40 Au 5.244710 9.357722 6.216367 41 S 3.652092 7.759503 5.403996 42 S 6.725428 15.885986 8.552119 43 Au 5.871787 6.190325 9.640782 44 Au 5.438832 6.737028 4.318804 45 Au 8.743212 15.470047 9.642510 46 Au 9.450359 15.564927 4.337307 47 Au 15.362070 8.346990 9.661711 48 Au 15.129250 7.680666 4.363219 49 Au 11.189544 5.356724 3.801475 50 S 10.548093 3.324186 4.758063 51 Au 11.047791 3.589862 7.018273 52 Au 10.373510 5.218791 10.229945 53 S 11.603248 3.475691 9.278828 54 Au 13.453135 13.306271 3.766722 55 S 15.506855 13.820364 4.744877 56 Au 15.016171 14.092174 7.008982 57 Au 13.948912 12.677956 10.223977 58 S 14.830135 14.616088 9.275495 59 Au 5.397877 11.278534 3.774317 60 S 3.942170 12.835805 4.718072 61 Au 3.933106 12.293427 6.988148 62 Au 5.679905 12.047790 10.219050 63 S 3.562999 11.889596 9.254974 64 Au 9.998810 9.998791 7.001304 65 C 2.649114 8.551827 4.085835 66 C 7.043378 3.926220 3.466608 67 C 3.433816 8.322666 10.507153 68 C 7.072994 3.089680 9.890458 69 C 2.551708 13.284986 9.876566 70 C 2.256137 12.447500 4.111393 71 C 7.751209 10.734553 1.471486 72 C 7.781481 10.954345 12.541940 73 C 5.449243 15.977702 9.866079 74 C 11.804187 16.523584 10.512177 75 C 12.417002 17.064009 4.078577 76 C 6.207492 15.599159 3.464399 77 C 11.799699 11.601791 1.455027 78 C 16.015539 15.468079 4.124411 79 C 16.549088 14.796995 9.885956 80 C 11.890388 11.430328 12.527106 81 C 17.439399 10.951770 9.905436 82 C 14.740145 5.168418 10.532553 83 C 14.946351 4.361884 4.125271 84 C 16.775400 10.476431 3.538144 85 C 10.515471 7.646725 1.480299 86 C 11.695792 2.040173 4.134042 87 C 10.894298 1.906207 9.902091 88 C 10.259691 7.609743 12.538756 89 H 2.217131 7.765796 3.453259 90 H 3.256795 9.235570 3.480402 91 H 1.842231 9.106871 4.581337 92 H 6.802683 3.678984 4.506599 93 H 7.993412 3.455752 3.185932 94 H 6.240214 3.582394 2.802374 95 H 2.925301 7.589131 11.146481 96 H 3.153066 8.166227 9.459212 97 H 3.166972 9.342010 10.810994 98 H 7.579831 2.245270 9.406445 99 H 6.182282 2.727355 10.420586 100 H 7.750287 3.587374 10.594470 101 H 2.557153 13.240258 10.972302 102 H 1.530144 13.139548 9.503009 103 H 2.938461 14.250827 9.538057 104 H 1.908980 11.473432 4.469844 105 H 2.283880 12.456567 3.015121 106 H 1.586261 13.238655 4.471223 107 H 7.077509 10.825420 0.608679 108 H 8.636597 10.153566 1.187918 109 H 8.046906 11.731935 1.819524 110 H 8.792253 10.941435 12.968893 111 H 7.525779 9.964534 12.146066 112 H 7.060348 11.248375 13.314739 113 H 5.523133 15.129771 10.557745 114 H 4.470530 15.977255 9.371014 115 H 5.584843 16.921624 10.410580 116 H 11.802530 16.851421 9.466573 117 H 12.823433 16.246554 10.808451 118 H 11.426752 17.325332 11.160054 119 H 11.983685 17.904299 3.519966 120 H 12.611665 16.224145 3.401028 121 H 13.349289 17.385243 4.559572 122 H 5.329707 15.008390 3.176226 123 H 6.309846 16.471548 2.805306 124 H 6.107371 15.924005 4.506180 125 H 12.400950 12.099079 0.683211 126 H 10.846378 11.273330 1.022058 127 H 12.350167 10.742956 1.856516 128 H 16.020581 15.427074 3.028486 129 H 17.031095 15.657932 4.494254 130 H 15.341162 16.258511 4.466359 131 H 16.932452 15.753523 9.507801 132 H 17.189776 13.978113 9.545688 133 H 16.516145 14.817265 10.981901 134 H 11.245662 10.597620 12.832524 135 H 11.282335 12.268094 12.164808 136 H 12.501592 11.756017 13.379096 137 H 17.935610 11.798869 9.415195 138 H 18.182614 10.360956 10.457653 139 H 16.661643 11.311254 10.589371 140 H 14.935668 4.961810 9.474308 141 H 14.021951 4.435750 10.920580 142 H 15.673058 5.124739 11.107978 143 H 14.860792 3.384016 4.617213 144 H 15.852751 4.383404 3.507140 145 H 14.061129 4.550460 3.505670 146 H 16.710072 11.535085 3.259225 147 H 17.493873 9.957657 2.889977 148 H 17.086434 10.390724 4.585449 149 H 10.769811 6.995709 0.633065 150 H 10.590247 8.696660 1.172316 151 H 9.499539 7.424809 1.827834 152 H 11.526646 1.943413 3.054359 153 H 11.444378 1.097198 4.635289 154 H 12.741447 2.300917 4.325318 155 H 11.083068 1.866589 10.982449 156 H 11.417062 1.081571 9.401647 157 H 9.819090 1.840686 9.710430 158 H 11.244695 7.888627 12.146676 159 H 10.367762 6.843625 13.316154 160 H 9.757422 8.490432 12.957951 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.005321 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.477081 Norm of Displacement of Cartesian Coordinates: 1.106083 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 6 -18979.0353207 -0.0033832 0.008757 0.149527 Step 6 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.338317E-02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.875734E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.149527E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.632829Ha -20.4504187Ha 1.54E-02 3.0m 1 Ef -18978.636825Ha -20.4544154Ha 1.21E-02 3.0m 2 Ef -18978.645177Ha -20.4627673Ha 2.60E-03 3.1m 3 Ef -18978.644539Ha -20.4621292Ha 1.02E-03 3.1m 4 Ef -18978.644462Ha -20.4620522Ha 6.50E-04 3.1m 5 Ef -18978.644448Ha -20.4620379Ha 2.74E-04 3.1m 6 Ef -18978.644471Ha -20.4620607Ha 9.38E-05 3.1m 7 Ef -18978.644479Ha -20.4620686Ha 4.53E-05 3.2m 8 Ef -18978.644481Ha -20.4620710Ha 2.16E-05 3.2m 9 Ef -18978.644482Ha -20.4620722Ha 1.28E-05 3.2m 10 Ef -18978.644483Ha -20.4620734Ha 7.63E-06 3.2m 11 Ef -18978.644485Ha -20.4620745Ha 4.03E-06 3.2m 12 Ef -18978.644485Ha -20.4620752Ha 2.11E-06 3.3m 13 Ef -18978.644486Ha -20.4620756Ha 1.20E-06 3.3m 14 Ef -18978.644486Ha -20.4620758Ha 6.56E-07 3.3m 15 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16373Ha -4.455eV Energy of Lowest Unoccupied Molecular Orbital: -0.11309Ha -3.077eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.770522 21.084334 17.710127 0.001552 -0.005802 0.001086 df S 14.749832 23.174563 21.241254 -0.000273 0.000873 -0.002268 df Au 15.900826 18.652323 8.750767 0.004781 0.002688 -0.001017 df S 13.032270 18.413491 5.212489 0.000217 0.001303 0.002215 df Au 17.994353 24.387123 13.237019 -0.000107 0.001886 0.000109 df Au 21.527065 25.643670 16.937181 0.002132 0.001321 0.000258 df Au 14.262699 24.457319 9.516632 -0.002204 -0.000364 0.000193 df Au 14.558387 15.372363 13.223150 -0.000917 -0.001020 0.000152 df Au 11.714503 17.800403 16.930013 -0.001990 0.001996 0.000972 df Au 16.403545 12.108138 9.526216 0.001046 -0.002157 0.000153 df Au 23.289431 22.453613 13.247829 0.000298 0.000645 -0.001046 df Au 27.821581 20.570748 14.690063 -0.001865 -0.001043 0.002357 df Au 22.328016 27.231623 11.763609 -0.000967 -0.002704 -0.002662 df Au 26.075422 20.111722 9.564931 0.001861 0.002709 0.000740 df Au 13.592160 20.901706 13.218775 -0.000877 -0.000173 -0.000662 df S 9.898769 15.350795 20.335193 -0.000532 -0.000833 -0.000505 df S 28.586931 18.371323 6.166777 -0.000599 -0.000467 0.000119 df Au 24.119244 16.912706 13.268260 0.001487 -0.001007 -0.000125 df Au 21.806936 19.610563 17.722343 -0.005476 0.001550 0.000734 df S 24.602975 20.304274 21.258237 -0.000426 0.000912 -0.002112 df Au 20.219579 21.643670 8.763557 0.000413 -0.005369 -0.000478 df S 21.478470 24.246991 5.210013 -0.000647 0.001024 0.002337 df Au 23.405563 13.238819 16.975169 -0.000654 -0.002316 0.000429 df S 21.277983 31.375737 10.272031 -0.001153 -0.000142 0.000795 df S 20.293298 28.440333 20.335389 -0.000916 0.000463 -0.000516 df Au 19.791643 13.307445 13.246778 0.000615 -0.000802 -0.001039 df S 26.455034 12.917015 20.379223 0.001442 -0.000199 -0.000455 df Au 24.425699 11.753434 11.812000 -0.002157 0.002576 -0.002803 df S 28.563147 10.570666 10.389626 -0.000631 0.001008 0.000806 df S 31.675932 18.704260 16.151397 -0.000907 -0.000962 -0.000593 df Au 15.879030 10.342315 14.670972 0.000184 0.001654 0.003499 df S 12.317774 7.946967 16.108725 -0.000332 0.001372 -0.000769 df S 13.650464 10.871792 6.094420 -0.000210 0.000076 0.000038 df S 14.512758 27.465079 6.082266 0.000340 0.001042 0.000637 df Au 18.004166 15.979437 17.713788 0.003780 0.003751 0.000726 df S 17.215983 13.164808 21.222285 0.002428 -0.000550 -0.001311 df Au 20.641485 16.402118 8.776581 -0.004993 0.002311 -0.000920 df S 22.289660 14.007085 5.264636 -0.001065 -0.000632 0.002466 df Au 12.975695 25.772286 14.650304 0.001074 -0.000847 0.002661 df Au 9.913613 17.689300 11.765245 0.002424 0.000895 -0.002921 df S 6.839059 14.698710 10.286254 0.001503 -0.000070 0.000773 df S 12.669439 30.048387 16.109601 0.001563 0.000023 -0.000550 df Au 11.095379 11.660154 18.205475 0.000233 0.000394 -0.000026 df Au 10.218380 12.730565 8.192391 -0.000875 -0.001063 -0.000182 df Au 16.491302 29.246749 18.214670 0.000213 -0.000244 0.000077 df Au 17.874095 29.421025 8.201759 0.000027 -0.000525 -0.000066 df Au 29.060271 15.796429 18.252383 -0.000317 -0.000247 0.000232 df Au 28.635983 14.475814 8.281757 0.001621 0.000075 -0.000124 df Au 21.183290 10.175680 7.200366 0.001172 -0.000943 -0.001660 df S 19.862219 6.334121 8.998064 0.000354 0.001442 0.001601 df Au 20.858976 6.920448 13.276999 -0.000272 -0.000792 0.000149 df Au 19.495728 9.922620 19.249792 -0.000652 -0.000827 -0.000332 df S 21.981696 6.657293 17.556154 -0.001092 0.001717 -0.000197 df Au 25.385585 25.107564 7.113275 0.002207 -0.002374 -0.003071 df S 29.314711 26.048304 8.958098 -0.002453 0.001466 0.002551 df Au 28.267283 26.541109 13.234031 0.000540 -0.000052 0.000024 df Au 26.347463 23.879917 19.308439 0.001508 0.000174 0.001748 df S 27.925528 27.623805 17.517710 -0.001001 -0.001113 -0.001854 df Au 10.233784 21.249289 7.144827 -0.001679 -0.000184 -0.001717 df S 7.536671 24.299157 8.912534 0.001763 -0.000752 0.001972 df Au 7.553666 23.188945 13.203201 -0.000935 -0.000424 -0.000064 df Au 10.795189 22.744356 19.298040 -0.000872 -0.003784 0.002342 df S 6.758038 22.391580 17.486497 0.002039 0.002419 -0.002084 df Au 18.892096 18.892184 13.238405 -0.000297 0.000149 0.000067 df C 4.985097 16.199225 7.761507 -0.000154 0.000412 0.000133 df C 13.244685 7.458841 6.592110 -0.000430 0.000148 0.000265 df C 6.483074 15.643365 19.775433 -0.000142 -0.000163 0.000309 df C 13.383088 5.797101 18.619573 -0.000216 -0.000122 0.000475 df C 4.898588 25.092040 18.618002 -0.000304 0.000276 -0.000079 df C 4.340894 23.495230 7.811734 -0.000107 -0.000144 0.000131 df C 14.645024 20.310153 2.786365 0.000206 0.000488 -0.000219 df C 14.730281 20.713825 23.698175 0.000233 -0.000402 -0.000097 df C 10.270233 30.203408 18.616266 0.000045 0.000402 0.000415 df C 22.250278 31.252253 19.758335 -0.000166 0.000477 0.000315 df C 23.478287 32.239261 7.726157 -0.000125 0.000194 -0.000341 df C 11.765677 29.518137 6.630384 0.000257 0.000202 -0.000397 df C 22.262484 21.911590 2.754488 -0.000063 0.000145 -0.000614 df C 30.206635 29.213414 7.849676 0.000318 0.000304 0.000168 df C 31.203760 27.910850 18.627793 0.000086 0.000071 -0.000006 df C 22.489840 21.621417 23.684682 -0.000330 0.000745 0.000323 df C 32.998343 20.711416 18.660759 0.000111 -0.000157 0.000586 df C 27.932672 9.824837 19.831797 0.000274 0.000375 -0.000360 df C 28.245700 8.203910 7.868001 -0.000527 -0.000184 -0.000121 df C 31.722206 19.735772 6.777324 0.000024 -0.000391 -0.000187 df C 19.874469 14.446179 2.803487 -0.000515 -0.000101 -0.000365 df C 22.080652 3.918707 7.860791 0.000243 0.000176 -0.000367 df C 20.591021 3.680392 18.671125 -0.000367 0.000120 -0.000319 df C 19.345168 14.354279 23.695167 -0.000540 0.001052 0.000195 df H 4.148100 14.711589 6.582804 0.000239 -0.000063 -0.000232 df H 6.169988 17.444436 6.602827 -0.000012 -0.000046 0.000070 df H 3.480536 17.293639 8.676436 0.000095 -0.000014 0.000078 df H 12.808483 7.037314 8.571290 0.000127 0.000011 -0.000057 df H 15.022534 6.530462 6.067298 0.000097 -0.000171 0.000378 df H 11.705542 6.821171 5.358312 0.000130 0.000321 -0.000295 df H 5.522314 14.236152 20.956968 0.000249 0.000036 0.000063 df H 6.025554 15.342761 17.778209 0.000232 0.000124 -0.000160 df H 5.919007 17.561708 20.326085 -0.000182 0.000210 -0.000250 df H 14.349053 4.211186 17.695381 0.000375 0.000166 -0.000047 df H 11.712273 5.105175 19.633664 -0.000065 0.000011 -0.000306 df H 14.678549 6.748412 19.926695 0.000028 -0.000009 -0.000111 df H 4.878464 25.021224 20.689907 0.000224 0.000008 0.000163 df H 2.971619 24.859905 17.888092 -0.000242 -0.000667 0.000295 df H 5.700474 26.884470 17.979739 -0.000045 -0.000548 0.000076 df H 3.756975 21.640715 8.508097 0.000471 0.000075 0.000040 df H 4.361116 23.503345 5.738582 -0.000049 -0.000073 -0.000219 df H 3.048163 24.960841 8.503599 0.000121 0.000144 -0.000426 df H 13.365310 20.505740 1.165757 0.000062 -0.000429 -0.000037 df H 16.335986 19.253856 2.222671 0.000234 0.000193 0.000221 df H 15.182973 22.172879 3.510326 -0.000170 -0.000341 -0.000075 df H 16.632975 20.666043 24.517300 -0.000134 0.000364 -0.000076 df H 14.228824 18.868876 22.903865 -0.000151 0.000169 -0.000160 df H 13.357898 21.256708 25.154995 -0.000084 -0.000071 0.000023 df H 10.420767 28.589750 19.907729 -0.000149 -0.000026 -0.000045 df H 8.414125 30.195892 17.692760 -0.000143 -0.000487 0.000004 df H 10.532489 31.983310 19.647357 0.000038 0.000025 -0.000316 df H 22.201079 31.794408 17.760743 0.000062 -0.000389 -0.000104 df H 24.198953 30.781605 20.287701 0.000274 0.000160 -0.000435 df H 21.531712 32.791758 20.946606 0.000060 -0.000329 0.000156 df H 22.657355 33.823667 6.669183 -0.000008 0.000084 0.000198 df H 23.836183 30.638538 6.461276 0.000183 0.000075 0.000027 df H 25.250349 32.839110 8.620343 0.000203 -0.000442 -0.000013 df H 10.069555 28.444678 6.115625 -0.000156 0.000048 0.000288 df H 11.962283 31.182730 5.409285 0.000057 -0.000360 -0.000180 df H 11.639952 30.084467 8.618626 -0.000190 -0.000177 0.000301 df H 23.393271 22.842934 1.288382 -0.000073 -0.000494 -0.000029 df H 20.472776 21.259467 1.939787 0.000344 0.000175 -0.000026 df H 23.317548 20.320118 3.554764 -0.000050 0.000278 0.000340 df H 30.249044 29.171420 5.777196 -0.000177 0.000078 -0.000275 df H 32.104501 29.613484 8.582932 0.000199 -0.000273 -0.000412 df H 28.868663 30.644133 8.501210 0.000126 -0.000741 -0.000022 df H 31.961214 29.698778 17.897771 -0.000226 0.000280 0.000411 df H 32.355322 26.323808 17.975986 -0.000392 -0.000196 -0.000105 df H 31.170472 27.960170 20.700049 0.000095 -0.000091 0.000111 df H 21.242872 20.085043 24.301392 -0.000231 0.000013 -0.000071 df H 21.366948 23.195592 22.945004 0.000212 -0.000227 -0.000026 df H 23.660050 22.254803 25.274728 0.000180 -0.000382 -0.000114 df H 33.925032 22.320844 17.736362 -0.000302 0.000321 -0.000065 df H 34.403161 19.596758 19.702739 -0.000077 -0.000036 -0.000225 df H 31.521004 21.390014 19.943244 0.000235 0.000231 -0.000181 df H 28.300925 9.513020 17.818648 -0.000154 0.000046 -0.000037 df H 26.620063 8.379111 20.529691 -0.000301 -0.000093 0.000362 df H 29.705746 9.765530 20.905145 0.000091 0.000225 -0.000023 df H 28.042461 6.357123 8.790918 0.000140 0.000122 0.000278 df H 29.977157 8.229217 6.726501 0.000095 0.000298 -0.000238 df H 26.599712 8.590562 6.670732 0.000220 -0.000129 -0.000040 df H 31.646671 21.743215 6.266268 -0.000000 0.000046 0.000496 df H 33.098301 18.740752 5.586544 -0.000147 0.000088 -0.000282 df H 32.234455 19.560365 8.776527 -0.000156 0.000167 0.000332 df H 20.346257 13.204771 1.210597 0.000286 0.000271 0.000052 df H 19.973575 16.426339 2.199672 -0.000195 0.000078 0.000095 df H 17.978264 14.019243 3.514087 0.000434 0.000064 -0.000005 df H 21.786373 3.725284 5.817617 -0.000383 -0.000121 0.000092 df H 21.614823 2.132550 8.806568 -0.000052 -0.000222 -0.000023 df H 24.040499 4.443434 8.252291 -0.000250 0.000146 -0.000084 df H 20.894338 3.586519 20.720479 0.000300 0.000131 -0.000032 df H 21.597940 2.124232 17.740712 0.000122 -0.000163 0.000022 df H 18.571997 3.578980 18.248463 0.000338 0.000152 0.000234 df H 21.202280 14.839343 22.920472 -0.000323 -0.000208 0.000023 df H 19.544243 12.887049 25.146270 0.000098 -0.000160 -0.000073 df H 18.441943 16.029598 24.514650 -0.000093 -0.000310 -0.000027 df binding energy -20.8598930Ha -567.62681eV -13090.042kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.6170643Ha Electrostatic = -1.5331842Ha Exchange-correlation = 7.3822503Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3978172Ha ===================== Total DFT-D energy = -18979.0423031Ha Total Energy Binding E Time Iter Ef -18979.042303Ha -20.8598930Ha 3.4m 16 Df binding energy extrapolated to T=0K -20.8598930 Ha -567.62681 eV Evaluating last optimization step: Predicted energy change = -0.005321 Ha Actual energy change = -0.006982 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.874578 11.157349 9.371796 2 S 7.805275 12.263451 11.240387 3 Au 8.414355 9.870384 4.630707 4 S 6.896380 9.744000 2.758330 5 Au 9.522202 12.905110 7.004729 6 Au 11.391632 13.570046 8.962770 7 Au 7.547495 12.942256 5.035985 8 Au 7.703967 8.134704 6.997390 9 Au 6.199048 9.419568 8.958977 10 Au 8.680382 6.407351 5.041056 11 Au 12.324236 11.881941 7.010449 12 Au 14.722547 10.885571 7.773646 13 Au 11.815477 14.410354 6.225034 14 Au 13.798519 10.642665 5.061544 15 Au 7.192661 11.060706 6.995074 16 S 5.238203 8.123291 10.760921 17 S 15.127552 9.721686 3.263318 18 Au 12.763354 8.949819 7.021261 19 Au 11.539734 10.377463 9.378260 20 S 13.019334 10.744559 11.249375 21 Au 10.699741 11.453337 4.637475 22 S 11.365917 12.830955 2.757020 23 Au 12.385690 7.005681 8.982872 24 S 11.259824 16.603325 5.435725 25 S 10.738751 15.049976 10.761024 26 Au 10.473286 7.041996 7.009893 27 S 13.999401 6.835390 10.784220 28 Au 12.925523 6.219650 6.250641 29 S 15.114966 5.593755 5.497953 30 S 16.762182 9.897868 8.546951 31 Au 8.402821 5.472917 7.763544 32 S 6.518285 4.205354 8.524370 33 S 7.223515 5.753104 3.225028 34 S 7.679821 14.533894 3.218597 35 Au 9.527395 8.455954 9.373733 36 S 9.110306 6.966516 11.230350 37 Au 10.923004 8.679627 4.644366 38 S 11.795180 7.412230 2.785925 39 Au 6.866442 13.638107 7.752607 40 Au 5.246058 9.360774 6.225899 41 S 3.619074 7.778223 5.443251 42 S 6.704378 15.900922 8.524834 43 Au 5.871422 6.170288 9.633922 44 Au 5.407334 6.736725 4.335227 45 Au 8.726821 15.476713 9.638788 46 Au 9.458564 15.568936 4.340184 47 Au 15.378033 8.359110 9.658745 48 Au 15.153510 7.660271 4.382517 49 Au 11.209714 5.384738 3.810270 50 S 10.510634 3.351872 4.761570 51 Au 11.038095 3.662143 7.025885 52 Au 10.316695 5.250825 10.186551 53 S 11.632212 3.522888 9.290317 54 Au 13.433473 13.286351 3.764183 55 S 15.512677 13.784169 4.740421 56 Au 14.958402 14.044950 7.003147 57 Au 13.942477 12.636708 10.217586 58 S 14.777553 14.617888 9.269973 59 Au 5.415485 11.244639 3.780879 60 S 3.988234 12.858560 4.716310 61 Au 3.997228 12.271061 6.986833 62 Au 5.712568 12.035795 10.212083 63 S 3.576200 11.849114 9.253456 64 Au 9.997267 9.997313 7.005462 65 C 2.638000 8.572261 4.107213 66 C 7.008785 3.947049 3.488394 67 C 3.430695 8.278112 10.464709 68 C 7.082025 3.067694 9.853054 69 C 2.592221 13.278136 9.852222 70 C 2.297102 12.433140 4.133791 71 C 7.749813 10.747670 1.474481 72 C 7.794929 10.961284 12.540534 73 C 5.434773 15.982955 9.851304 74 C 11.774340 16.537980 10.455661 75 C 12.424175 17.060282 4.088506 76 C 6.226128 15.620326 3.508648 77 C 11.780799 11.595114 1.457612 78 C 15.984663 15.459073 4.153870 79 C 16.512319 14.769786 9.857404 80 C 11.901111 11.441561 12.533394 81 C 17.461971 10.960009 9.874848 82 C 14.781334 5.199080 10.494535 83 C 14.946980 4.341322 4.163567 84 C 16.786669 10.443721 3.586405 85 C 10.517116 7.644589 1.483541 86 C 11.684578 2.073690 4.159751 87 C 10.896299 1.947580 9.880334 88 C 10.237022 7.595957 12.538942 89 H 2.195080 7.785038 3.483470 90 H 3.265017 9.231198 3.494065 91 H 1.841821 9.151399 4.591372 92 H 6.777957 3.723986 4.535731 93 H 7.949583 3.455772 3.210676 94 H 6.194306 3.609608 2.835497 95 H 2.922283 7.533447 11.089950 96 H 3.188586 8.119039 9.407823 97 H 3.132204 9.293256 10.756101 98 H 7.593192 2.228464 9.363992 99 H 6.197868 2.701542 10.389688 100 H 7.767553 3.571106 10.544753 101 H 2.581572 13.240661 10.948627 102 H 1.572513 13.155295 9.465970 103 H 3.016561 14.226649 9.514468 104 H 1.988106 11.451773 4.502291 105 H 2.307803 12.437435 3.036727 106 H 1.613018 13.208708 4.499911 107 H 7.072617 10.851170 0.616892 108 H 8.644632 10.188702 1.176187 109 H 8.034483 11.733382 1.857584 110 H 8.801791 10.935999 12.973996 111 H 7.529570 9.984979 12.120203 112 H 7.068695 11.248565 13.311450 113 H 5.514432 15.129044 10.534717 114 H 4.452563 15.978978 9.362605 115 H 5.573553 16.924839 10.396934 116 H 11.748305 16.824876 9.398581 117 H 12.805535 16.288924 10.735789 118 H 11.394091 17.352651 11.084467 119 H 11.989756 17.898714 3.529180 120 H 12.613565 16.213216 3.419160 121 H 13.361909 17.377709 4.561689 122 H 5.328579 15.052275 3.236249 123 H 6.330168 16.501190 2.862470 124 H 6.159597 15.920014 4.560780 125 H 12.379186 12.087960 0.681782 126 H 10.833726 11.250026 1.026491 127 H 12.339115 10.752943 1.881100 128 H 16.007105 15.436851 3.057161 129 H 16.988970 15.670781 4.541892 130 H 15.276639 16.216177 4.498646 131 H 16.913146 15.715916 9.471093 132 H 17.121699 13.929959 9.512482 133 H 16.494704 14.795885 10.953994 134 H 11.241244 10.628547 12.859743 135 H 11.306902 12.274579 12.141973 136 H 12.520359 11.776735 13.374810 137 H 17.952354 11.811682 9.385678 138 H 18.205369 10.370158 10.426240 139 H 16.680197 11.319108 10.553510 140 H 14.976204 5.034073 9.429223 141 H 14.086731 4.434035 10.863845 142 H 15.719604 5.167696 11.062526 143 H 14.839431 3.364044 4.651954 144 H 15.863228 4.354714 3.559511 145 H 14.075961 4.545930 3.529999 146 H 16.746697 11.506014 3.315966 147 H 17.514867 9.917179 2.956272 148 H 17.057739 10.350900 4.644338 149 H 10.766775 6.987664 0.640621 150 H 10.569561 8.692444 1.164016 151 H 9.513688 7.418664 1.859575 152 H 11.528852 1.971335 3.078551 153 H 11.438072 1.128497 4.660235 154 H 12.721684 2.351364 4.366924 155 H 11.056807 1.897904 10.964805 156 H 11.429137 1.124095 9.387980 157 H 9.827878 1.893915 9.656671 158 H 11.219763 7.852642 12.128991 159 H 10.342368 6.819532 13.306833 160 H 9.759056 8.482498 12.972594 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000862 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.206307 Norm of Displacement of Cartesian Coordinates: 0.445040 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 7 -18979.0423031 -0.0069824 0.003622 0.074335 Step 7 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.698235E-02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.362226E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.743347E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.644428Ha -20.4620179Ha 1.53E-02 3.5m 1 Ef -18978.638134Ha -20.4557237Ha 1.20E-02 3.5m 2 Ef -18978.646395Ha -20.4639854Ha 2.43E-03 3.5m 3 Ef -18978.645802Ha -20.4633917Ha 1.08E-03 3.5m 4 Ef -18978.645729Ha -20.4633188Ha 7.40E-04 3.5m 5 Ef -18978.645702Ha -20.4632922Ha 4.44E-04 3.6m 6 Ef -18978.645721Ha -20.4633113Ha 8.91E-05 3.6m 7 Ef -18978.645737Ha -20.4633270Ha 4.06E-05 3.6m 8 Ef -18978.645742Ha -20.4633316Ha 1.99E-05 3.6m 9 Ef -18978.645743Ha -20.4633330Ha 1.13E-05 3.6m 10 Ef -18978.645744Ha -20.4633338Ha 6.64E-06 3.7m 11 Ef -18978.645745Ha -20.4633345Ha 2.97E-06 3.7m 12 Ef -18978.645745Ha -20.4633348Ha 1.66E-06 3.7m 13 Ef -18978.645745Ha -20.4633350Ha 1.01E-06 3.7m 14 Ef -18978.645745Ha -20.4633352Ha 5.75E-07 3.7m 15 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16410Ha -4.465eV Energy of Lowest Unoccupied Molecular Orbital: -0.11334Ha -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 16.782792 21.112191 17.707119 0.000713 -0.004842 0.000753 df S 14.786454 23.210540 21.255413 0.000875 0.002115 -0.001644 df Au 15.894829 18.627688 8.756625 0.003654 0.002564 -0.000463 df S 13.044751 18.370256 5.193834 0.000397 -0.000150 0.001471 df Au 17.996460 24.376412 13.238428 -0.000032 0.001241 0.000125 df Au 21.525801 25.642079 16.949444 0.002420 0.001678 0.000478 df Au 14.265274 24.455910 9.507461 -0.002517 -0.000152 0.000093 df Au 14.567446 15.375395 13.220687 -0.000566 -0.000765 0.000226 df Au 11.714351 17.790009 16.935238 -0.002436 0.001987 0.000959 df Au 16.408280 12.110109 9.514041 0.001100 -0.002649 0.000011 df Au 23.290337 22.449830 13.252925 0.000121 0.000641 -0.000947 df Au 27.825553 20.566342 14.687679 -0.002141 -0.000873 0.002302 df Au 22.329697 27.229223 11.773499 -0.000848 -0.003106 -0.002471 df Au 26.079354 20.107572 9.558525 0.002100 0.002867 0.000433 df Au 13.595851 20.897825 13.218173 -0.000949 -0.000321 -0.000871 df S 9.897762 15.337466 20.340481 -0.000115 0.000231 0.000675 df S 28.588609 18.358555 6.159341 -0.001047 0.000447 -0.000897 df Au 24.112367 16.917424 13.272986 0.000979 -0.000741 -0.000117 df Au 21.823040 19.587939 17.721110 -0.004335 0.001853 0.000180 df S 24.611003 20.256689 21.278457 -0.000103 -0.000601 -0.001358 df Au 20.205474 21.661796 8.772630 0.000981 -0.004224 -0.000404 df S 21.440745 24.258963 5.206518 -0.002014 0.001579 0.002216 df Au 23.406616 13.243097 16.990771 -0.000471 -0.002827 0.000873 df S 21.282479 31.382037 10.287047 -0.000427 0.000599 0.001586 df S 20.286211 28.438299 20.348094 -0.000081 -0.000555 0.000783 df Au 19.792600 13.310954 13.249188 0.000619 -0.000860 -0.001120 df S 26.449773 12.923228 20.398253 -0.000149 -0.000684 0.000734 df Au 24.427356 11.756529 11.826485 -0.002339 0.002666 -0.002720 df S 28.568578 10.551544 10.428002 -0.000620 -0.000136 0.001670 df S 31.696077 18.707709 16.134670 0.000025 -0.000306 -0.001576 df Au 15.876485 10.344522 14.655312 0.000571 0.002054 0.003247 df S 12.310795 7.928946 16.069657 -0.000286 0.000395 -0.001665 df S 13.643403 10.888041 6.084748 0.000768 0.000187 -0.000829 df S 14.510849 27.460955 6.067877 -0.000119 -0.000038 -0.000468 df Au 17.973942 15.977948 17.710179 0.003585 0.002368 0.000330 df S 17.160142 13.180326 21.233751 0.000752 0.000109 -0.000509 df Au 20.671216 16.408099 8.784178 -0.004430 0.001404 -0.000573 df S 22.328383 14.044754 5.246257 0.000148 0.000314 0.001878 df Au 12.975205 25.771707 14.638458 0.001056 -0.001215 0.002441 df Au 9.920013 17.684543 11.771954 0.002933 0.001036 -0.002596 df S 6.818401 14.703998 10.319167 0.000434 0.000477 0.001552 df S 12.656261 30.057581 16.083350 0.000672 0.000509 -0.001383 df Au 11.093728 11.642764 18.191960 0.000063 0.000221 0.000121 df Au 10.209385 12.743337 8.207997 -0.000849 -0.001068 -0.000248 df Au 16.479701 29.250129 18.208557 0.000131 0.000091 0.000158 df Au 17.876675 29.422257 8.201231 -0.000116 -0.000178 -0.000152 df Au 29.069526 15.806192 18.257972 0.000179 -0.000231 0.000266 df Au 28.630855 14.460154 8.297096 0.001508 0.000032 -0.000227 df Au 21.205511 10.215927 7.203748 0.001286 -0.000816 -0.001323 df S 19.835961 6.378098 9.000356 -0.001001 0.000528 0.000945 df Au 20.850651 6.994783 13.283854 -0.000214 -0.000112 0.000245 df Au 19.463098 9.956373 19.228613 -0.000833 -0.000361 -0.001000 df S 21.998925 6.695410 17.566354 0.000476 0.001053 0.000471 df Au 25.363597 25.097394 7.110437 0.001804 -0.002591 -0.003115 df S 29.312589 26.020596 8.954690 -0.000786 0.001127 0.002252 df Au 28.217804 26.498113 13.230756 0.000086 -0.000456 0.000048 df Au 26.343266 23.840607 19.306688 0.001542 -0.000336 0.001598 df S 27.886842 27.616282 17.516105 -0.001271 0.000595 -0.001583 df Au 10.248909 21.212567 7.145470 -0.001560 -0.000653 -0.001561 df S 7.569817 24.302949 8.905974 0.001657 0.000954 0.001728 df Au 7.617935 23.162535 13.198608 -0.000412 -0.000572 -0.000087 df Au 10.830451 22.742313 19.294285 -0.000645 -0.003928 0.002193 df S 6.779676 22.362706 17.483844 0.000649 0.001660 -0.001826 df Au 18.893369 18.892249 13.240669 -0.000318 0.000211 0.000029 df C 4.960777 16.192260 7.788088 -0.000342 0.000368 -0.000030 df C 13.227993 7.473535 6.588851 -0.000656 -0.000371 0.000216 df C 6.481291 15.615597 19.755496 -0.000525 -0.000556 -0.000031 df C 13.377608 5.777483 18.581374 -0.000398 -0.000269 0.000839 df C 4.932699 25.085731 18.587046 -0.000460 0.000668 -0.000224 df C 4.362140 23.486704 7.837971 -0.000629 -0.000533 0.000138 df C 14.651102 20.307437 2.789955 0.000090 0.001134 -0.000476 df C 14.758508 20.734851 23.703096 0.000182 -0.000928 0.000067 df C 10.262141 30.211442 18.597775 -0.000103 0.000472 0.000779 df C 22.228435 31.259114 19.743415 -0.000275 0.000980 -0.000061 df C 23.475518 32.241120 7.730781 -0.000098 0.000259 -0.000769 df C 11.779042 29.531443 6.648513 0.000141 0.000718 -0.000147 df C 22.231515 21.913539 2.756481 0.000311 -0.000435 -0.000911 df C 30.187596 29.204805 7.880459 0.000201 0.000749 0.000203 df C 31.179233 27.898778 18.595258 0.000559 -0.000108 -0.000185 df C 22.493097 21.605644 23.688591 -0.000461 0.001335 0.000550 df C 33.015507 20.713022 18.650048 0.000310 -0.000153 0.000920 df C 27.951874 9.844243 19.823548 0.000336 0.000295 -0.000579 df C 28.254082 8.183620 7.905862 -0.000391 -0.000271 -0.000259 df C 31.735590 19.703981 6.773179 0.000647 -0.000491 -0.000048 df C 19.885211 14.466312 2.804332 -0.000926 -0.000467 -0.000683 df C 22.068949 3.956699 7.895234 0.000701 0.000029 -0.000270 df C 20.591140 3.712642 18.653754 -0.000680 -0.000191 -0.000272 df C 19.327459 14.341397 23.691403 -0.000037 0.000875 0.000219 df H 4.116659 14.698352 6.622725 0.000218 -0.000014 -0.000245 df H 6.146293 17.425427 6.616779 0.000039 -0.000063 0.000008 df H 3.461555 17.296810 8.699372 0.000128 -0.000048 0.000072 df H 12.805564 7.059627 8.572595 0.000136 0.000100 -0.000019 df H 14.999578 6.539106 6.053746 0.000112 -0.000161 0.000414 df H 11.677704 6.838178 5.368164 0.000173 0.000259 -0.000237 df H 5.518003 14.202744 20.927875 0.000214 0.000057 0.000004 df H 6.037777 15.319020 17.754925 0.000108 0.000231 -0.000063 df H 5.906600 17.531030 20.305834 -0.000127 0.000263 -0.000300 df H 14.342606 4.191623 17.656124 0.000416 0.000244 -0.000029 df H 11.708896 5.085996 19.598675 -0.000010 -0.000020 -0.000323 df H 14.677027 6.729449 19.884187 0.000143 -0.000009 -0.000182 df H 4.892049 25.022345 20.658865 0.000215 -0.000020 0.000123 df H 3.010922 24.867689 17.840079 -0.000146 -0.000617 0.000344 df H 5.757065 26.867970 17.949852 -0.000002 -0.000560 0.000170 df H 3.792595 21.630210 8.539093 0.000434 0.000194 -0.000068 df H 4.361792 23.495226 5.764874 0.000018 -0.000111 -0.000150 df H 3.071212 24.946894 8.544887 0.000067 0.000119 -0.000400 df H 13.371469 20.519699 1.171933 0.000107 -0.000507 -0.000041 df H 16.346883 19.265023 2.214441 0.000300 0.000195 0.000302 df H 15.183434 22.160667 3.541404 -0.000065 -0.000375 -0.000036 df H 16.659791 20.677502 24.524803 -0.000123 0.000363 -0.000041 df H 14.252125 18.896098 22.898317 -0.000221 0.000212 -0.000115 df H 13.385052 21.274547 25.159979 -0.000081 -0.000081 -0.000007 df H 10.415377 28.594323 19.884532 -0.000132 -0.000087 -0.000102 df H 8.404080 30.207838 17.678589 -0.000080 -0.000498 -0.000003 df H 10.528720 31.989113 19.631292 0.000013 0.000018 -0.000329 df H 22.175171 31.785816 17.741818 0.000173 -0.000268 -0.000064 df H 24.179508 30.799817 20.273656 0.000215 -0.000008 -0.000473 df H 21.504398 32.805136 20.919923 0.000066 -0.000260 0.000083 df H 22.649608 33.821053 6.671405 0.000053 0.000105 0.000247 df H 23.831149 30.635325 6.471999 0.000172 0.000033 0.000105 df H 25.249228 32.846340 8.617977 0.000191 -0.000454 -0.000001 df H 10.071605 28.472662 6.141192 -0.000141 0.000047 0.000367 df H 11.977873 31.202692 5.437000 0.000014 -0.000318 -0.000183 df H 11.674747 30.083829 8.641441 -0.000155 -0.000320 0.000243 df H 23.357365 22.847181 1.288025 -0.000065 -0.000315 0.000034 df H 20.442393 21.252981 1.946937 0.000203 0.000106 0.000051 df H 23.292354 20.328915 3.562422 -0.000063 0.000226 0.000311 df H 30.249289 29.177994 5.808377 -0.000152 -0.000010 -0.000172 df H 32.076019 29.611361 8.634501 0.000157 -0.000331 -0.000400 df H 28.833620 30.621494 8.530480 0.000148 -0.000549 -0.000095 df H 31.936918 29.679951 17.849066 -0.000125 0.000240 0.000465 df H 32.320069 26.304932 17.942205 -0.000362 -0.000110 0.000000 df H 31.162971 27.958653 20.667448 0.000008 -0.000089 0.000075 df H 21.240754 20.077670 24.314943 -0.000197 0.000021 -0.000096 df H 21.374870 23.173514 22.929072 0.000090 -0.000250 -0.000034 df H 23.659268 22.250941 25.276482 0.000105 -0.000426 -0.000114 df H 33.943234 22.324168 17.729691 -0.000327 0.000316 -0.000060 df H 34.418415 19.597598 19.693518 -0.000049 -0.000008 -0.000235 df H 31.533548 21.389204 19.928685 0.000112 0.000248 -0.000218 df H 28.325862 9.555783 17.808153 -0.000108 -0.000021 0.000013 df H 26.652400 8.379616 20.504437 -0.000100 -0.000116 0.000278 df H 29.724872 9.789466 20.897434 0.000140 0.000192 -0.000071 df H 28.039190 6.337055 8.826272 0.000137 0.000109 0.000195 df H 29.990307 8.202259 6.772092 0.000030 0.000261 -0.000176 df H 26.614446 8.577525 6.702092 0.000173 -0.000088 0.000001 df H 31.676790 21.710119 6.253676 0.000059 0.000140 0.000523 df H 33.106603 18.693374 5.590214 -0.000150 0.000114 -0.000203 df H 32.240232 19.533280 8.774098 -0.000190 0.000234 0.000174 df H 20.344961 13.220236 1.211943 0.000358 0.000344 0.000049 df H 19.971956 16.444889 2.193380 -0.000233 0.000131 0.000167 df H 17.997311 14.039365 3.537267 0.000341 0.000180 0.000039 df H 21.795076 3.753951 5.849952 -0.000445 -0.000098 0.000099 df H 21.594476 2.175194 8.845167 -0.000024 -0.000163 -0.000037 df H 24.023672 4.485308 8.304624 -0.000245 0.000110 -0.000122 df H 20.874407 3.605166 20.705375 0.000328 0.000051 -0.000015 df H 21.605387 2.161287 17.723611 0.000158 -0.000111 0.000047 df H 18.576599 3.618727 18.209089 0.000307 0.000169 0.000255 df H 21.182963 14.807454 22.900892 -0.000205 -0.000249 0.000022 df H 19.523407 12.867766 25.136470 0.000106 -0.000166 -0.000085 df H 18.449931 16.024564 24.523428 -0.000117 -0.000290 -0.000061 df binding energy -20.8611343Ha -567.66059eV -13090.821kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.5786879Ha Electrostatic = -1.5599689Ha Exchange-correlation = 7.3693993Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3977990Ha ===================== Total DFT-D energy = -18979.0435443Ha Total Energy Binding E Time Iter Ef -18979.043544Ha -20.8611343Ha 3.9m 16 Df binding energy extrapolated to T=0K -20.8611343 Ha -567.66059 eV Evaluating last optimization step: Predicted energy change = -0.000862 Ha Actual energy change = -0.001241 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.881071 11.172090 9.370204 2 S 7.824654 12.282489 11.247880 3 Au 8.411181 9.857348 4.633806 4 S 6.902985 9.721121 2.748459 5 Au 9.523317 12.899442 7.005475 6 Au 11.390963 13.569204 8.969259 7 Au 7.548858 12.941510 5.031132 8 Au 7.708760 8.136309 6.996086 9 Au 6.198968 9.414067 8.961742 10 Au 8.682888 6.408394 5.034614 11 Au 12.324715 11.879938 7.013146 12 Au 14.724648 10.883240 7.772385 13 Au 11.816367 14.409084 6.230267 14 Au 13.800600 10.640469 5.058154 15 Au 7.194614 11.058652 6.994756 16 S 5.237670 8.116237 10.763719 17 S 15.128440 9.714929 3.259383 18 Au 12.759715 8.952315 7.023761 19 Au 11.548256 10.365491 9.377608 20 S 13.023582 10.719378 11.260075 21 Au 10.692276 11.462929 4.642276 22 S 11.345954 12.837291 2.755171 23 Au 12.386248 7.007945 8.991129 24 S 11.262203 16.606659 5.443671 25 S 10.735000 15.048900 10.767748 26 Au 10.473793 7.043853 7.011168 27 S 13.996617 6.838678 10.794291 28 Au 12.926400 6.221287 6.258306 29 S 15.117840 5.583637 5.518261 30 S 16.772842 9.899693 8.538100 31 Au 8.401474 5.474085 7.755257 32 S 6.514592 4.195818 8.503696 33 S 7.219778 5.761703 3.219910 34 S 7.678811 14.531712 3.210982 35 Au 9.511400 8.455166 9.371823 36 S 9.080756 6.974728 11.236417 37 Au 10.938737 8.682792 4.648387 38 S 11.815671 7.432164 2.776200 39 Au 6.866183 13.637800 7.746338 40 Au 5.249445 9.358257 6.229450 41 S 3.608142 7.781021 5.460668 42 S 6.697405 15.905787 8.510942 43 Au 5.870548 6.161085 9.626771 44 Au 5.402574 6.743484 4.343485 45 Au 8.720682 15.478502 9.635553 46 Au 9.459929 15.569588 4.339905 47 Au 15.382931 8.364276 9.661702 48 Au 15.150796 7.651984 4.390634 49 Au 11.221473 5.406036 3.812059 50 S 10.496738 3.375144 4.762783 51 Au 11.033689 3.701480 7.029513 52 Au 10.299428 5.268686 10.175344 53 S 11.641330 3.543058 9.295714 54 Au 13.421838 13.280969 3.762681 55 S 15.511554 13.769506 4.738618 56 Au 14.932219 14.022197 7.001415 57 Au 13.940256 12.615906 10.216659 58 S 14.757081 14.613907 9.269123 59 Au 5.423489 11.225207 3.781220 60 S 4.005775 12.860567 4.712839 61 Au 4.031237 12.257085 6.984402 62 Au 5.731228 12.034714 10.210096 63 S 3.587650 11.833834 9.252052 64 Au 9.997940 9.997348 7.006660 65 C 2.625130 8.568575 4.121279 66 C 6.999952 3.954824 3.486670 67 C 3.429751 8.263418 10.454158 68 C 7.079125 3.057312 9.832840 69 C 2.610272 13.274797 9.835841 70 C 2.308345 12.428628 4.147676 71 C 7.753029 10.746233 1.476381 72 C 7.809866 10.972411 12.543138 73 C 5.430491 15.987207 9.841518 74 C 11.762781 16.541611 10.447765 75 C 12.422709 17.061266 4.090953 76 C 6.233200 15.627367 3.518241 77 C 11.764411 11.596145 1.458667 78 C 15.974588 15.454517 4.170159 79 C 16.499340 14.763397 9.840187 80 C 11.902835 11.433214 12.535462 81 C 17.471054 10.960859 9.869180 82 C 14.791495 5.209349 10.490170 83 C 14.951416 4.330585 4.183602 84 C 16.793751 10.426898 3.584212 85 C 10.522800 7.655243 1.483988 86 C 11.678385 2.093795 4.177978 87 C 10.896362 1.964646 9.871141 88 C 10.227651 7.589140 12.536950 89 H 2.178442 7.778033 3.504595 90 H 3.252478 9.221139 3.501449 91 H 1.831776 9.153077 4.603509 92 H 6.776413 3.735794 4.536422 93 H 7.937435 3.460346 3.203504 94 H 6.179575 3.618608 2.840710 95 H 2.920002 7.515769 11.074555 96 H 3.195054 8.106477 9.395502 97 H 3.125638 9.277022 10.745384 98 H 7.589780 2.218111 9.343219 99 H 6.196081 2.691393 10.371172 100 H 7.766748 3.561071 10.522259 101 H 2.588761 13.241255 10.932201 102 H 1.593311 13.159414 9.440563 103 H 3.046508 14.217917 9.498653 104 H 2.006955 11.446214 4.518693 105 H 2.308161 12.433138 3.050640 106 H 1.625216 13.201328 4.521759 107 H 7.075877 10.858557 0.620160 108 H 8.650398 10.194611 1.171831 109 H 8.034727 11.726920 1.874030 110 H 8.815982 10.942063 12.977967 111 H 7.541900 9.999385 12.117268 112 H 7.083064 11.258005 13.314087 113 H 5.511580 15.131464 10.522441 114 H 4.447247 15.985299 9.355107 115 H 5.571559 16.927910 10.388433 116 H 11.734595 16.820330 9.388566 117 H 12.795244 16.298561 10.728357 118 H 11.379637 17.359730 11.070346 119 H 11.985657 17.897331 3.530355 120 H 12.610901 16.211516 3.424834 121 H 13.361316 17.381535 4.560437 122 H 5.329664 15.067084 3.249779 123 H 6.338418 16.511753 2.877137 124 H 6.178010 15.919677 4.572854 125 H 12.360185 12.090208 0.681593 126 H 10.817648 11.246593 1.030275 127 H 12.325783 10.757598 1.885152 128 H 16.007234 15.440329 3.073661 129 H 16.973898 15.669657 4.569181 130 H 15.258095 16.204197 4.514136 131 H 16.900289 15.705954 9.445319 132 H 17.103044 13.919971 9.494606 133 H 16.490734 14.795082 10.936742 134 H 11.240123 10.624645 12.866913 135 H 11.311094 12.262896 12.133542 136 H 12.519946 11.774691 13.375738 137 H 17.961986 11.813441 9.382148 138 H 18.213441 10.370602 10.421361 139 H 16.686835 11.318679 10.545806 140 H 14.989401 5.056702 9.423668 141 H 14.103843 4.434302 10.850481 142 H 15.729725 5.180363 11.058446 143 H 14.837700 3.353425 4.670662 144 H 15.870187 4.340449 3.583637 145 H 14.083758 4.539031 3.546595 146 H 16.762635 11.488500 3.309303 147 H 17.519260 9.892107 2.958214 148 H 17.060796 10.336567 4.643053 149 H 10.766090 6.995848 0.641332 150 H 10.568704 8.702261 1.160687 151 H 9.523767 7.429312 1.871841 152 H 11.533457 1.986506 3.095661 153 H 11.427305 1.151063 4.680661 154 H 12.712780 2.373523 4.394618 155 H 11.046260 1.907772 10.956813 156 H 11.433078 1.143704 9.378931 157 H 9.830313 1.914948 9.635835 158 H 11.209541 7.835767 12.118630 159 H 10.331342 6.809328 13.301647 160 H 9.763283 8.479834 12.977239 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000431 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.144008 Norm of Displacement of Cartesian Coordinates: 0.344424 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 8 -18979.0435443 -0.0012413 0.002559 0.049822 Step 8 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.124125E-02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.255868E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.498217E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.645899Ha -20.4634889Ha 1.53E-02 3.9m 1 Ef -18978.638798Ha -20.4563883Ha 1.19E-02 3.9m 2 Ef -18978.647020Ha -20.4646103Ha 2.41E-03 4.0m 3 Ef -18978.646444Ha -20.4640342Ha 1.11E-03 4.0m 4 Ef -18978.646368Ha -20.4639578Ha 7.71E-04 4.0m 5 Ef -18978.646338Ha -20.4639283Ha 5.00E-04 4.0m 6 Ef -18978.646350Ha -20.4639397Ha 8.95E-05 4.0m 7 Ef -18978.646368Ha -20.4639581Ha 3.96E-05 4.1m 8 Ef -18978.646373Ha -20.4639631Ha 1.93E-05 4.1m 9 Ef -18978.646374Ha -20.4639644Ha 1.11E-05 4.1m 10 Ef -18978.646375Ha -20.4639652Ha 6.49E-06 4.1m 11 Ef -18978.646376Ha -20.4639658Ha 2.73E-06 4.1m 12 Ef -18978.646376Ha -20.4639660Ha 1.47E-06 4.2m 13 Ef -18978.646376Ha -20.4639663Ha 9.03E-07 4.2m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16428Ha -4.470eV Energy of Lowest Unoccupied Molecular Orbital: -0.11345Ha -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 16.794768 21.134857 17.703433 0.000119 -0.004031 0.000458 df S 14.816513 23.240798 21.263372 0.001411 0.002807 -0.001215 df Au 15.891875 18.608204 8.760292 0.002759 0.002434 -0.000047 df S 13.054168 18.335278 5.181723 0.000537 -0.000979 0.000932 df Au 17.998642 24.369028 13.238250 -0.000044 0.000775 0.000148 df Au 21.523490 25.640955 16.958017 0.002414 0.001840 0.000677 df Au 14.270114 24.452921 9.498887 -0.002518 0.000025 0.000010 df Au 14.577598 15.376621 13.216328 -0.000314 -0.000570 0.000265 df Au 11.717903 17.776788 16.937228 -0.002626 0.001645 0.000888 df Au 16.414510 12.113046 9.501867 0.000997 -0.002889 -0.000213 df Au 23.291205 22.447913 13.256003 -0.000082 0.000606 -0.000846 df Au 27.828023 20.564038 14.689171 -0.002275 -0.000749 0.002407 df Au 22.329475 27.228323 11.778669 -0.000768 -0.003295 -0.002383 df Au 26.080531 20.104034 9.551107 0.002187 0.002766 0.000031 df Au 13.600889 20.892477 13.216536 -0.000937 -0.000417 -0.001040 df S 9.900210 15.325548 20.342904 -0.000061 0.000608 0.001057 df S 28.585290 18.349620 6.150057 -0.000739 0.000699 -0.001097 df Au 24.109128 16.922412 13.274706 0.000560 -0.000585 -0.000127 df Au 21.837796 19.570525 17.718831 -0.003362 0.002046 -0.000149 df S 24.618730 20.219436 21.291078 -0.000058 -0.001373 -0.000794 df Au 20.195274 21.677170 8.778655 0.001369 -0.003345 -0.000298 df S 21.412923 24.273208 5.205070 -0.002625 0.001899 0.001916 df Au 23.411181 13.250055 17.000710 -0.000169 -0.002950 0.001180 df S 21.277322 31.382578 10.289767 -0.000099 0.000896 0.001659 df S 20.280544 28.435090 20.357603 0.000359 -0.000806 0.001217 df Au 19.796322 13.315773 13.249391 0.000625 -0.000807 -0.001167 df S 26.445661 12.927223 20.412212 -0.000805 -0.000814 0.001047 df Au 24.433222 11.761997 11.835777 -0.002417 0.002770 -0.002694 df S 28.578592 10.548410 10.450089 -0.000389 -0.000485 0.001840 df S 31.705466 18.707318 16.132805 0.000487 0.000028 -0.001780 df Au 15.877428 10.347618 14.643228 0.000777 0.002378 0.003019 df S 12.307164 7.920446 16.043881 -0.000346 -0.000074 -0.001864 df S 13.641372 10.902211 6.075134 0.000898 0.000049 -0.000972 df S 14.509039 27.453145 6.054034 -0.000372 -0.000482 -0.000878 df Au 17.952687 15.977243 17.706549 0.003368 0.001422 0.000029 df S 17.119371 13.190474 21.240491 -0.000707 0.000557 -0.000070 df Au 20.697212 16.414184 8.788930 -0.003948 0.000650 -0.000315 df S 22.360899 14.077989 5.230202 0.000805 0.000897 0.001348 df Au 12.978878 25.768977 14.628950 0.001152 -0.001445 0.002298 df Au 9.927316 17.676465 11.775729 0.003294 0.001035 -0.002377 df S 6.811083 14.699218 10.338191 -0.000070 0.000552 0.001647 df S 12.654227 30.060799 16.064977 0.000190 0.000681 -0.001593 df Au 11.092575 11.632593 18.178872 0.000132 0.000134 0.000146 df Au 10.217772 12.762183 8.219739 -0.000509 -0.000566 -0.000194 df Au 16.476806 29.251021 18.201409 0.000027 0.000123 0.000150 df Au 17.873190 29.418974 8.196713 -0.000137 -0.000066 -0.000159 df Au 29.073040 15.809394 18.264193 0.000316 -0.000041 0.000251 df Au 28.611479 14.455663 8.306411 0.000707 -0.000080 -0.000196 df Au 21.227919 10.251102 7.200310 0.001241 -0.000649 -0.001083 df S 19.829980 6.416396 8.995773 -0.001539 0.000039 0.000498 df Au 20.845875 7.041693 13.285228 -0.000028 0.000328 0.000117 df Au 19.446714 9.977112 19.228352 -0.000576 0.000093 -0.000896 df S 21.997755 6.713010 17.572137 0.000972 0.000278 0.000572 df Au 25.344633 25.095379 7.109469 0.001576 -0.002664 -0.003071 df S 29.304253 26.004871 8.953121 0.000025 0.001049 0.001919 df Au 28.188941 26.470083 13.231555 -0.000122 -0.000674 0.000084 df Au 26.341602 23.811743 19.310927 0.001442 -0.000565 0.001417 df S 27.868674 27.602764 17.519956 -0.001197 0.001372 -0.001249 df Au 10.257843 21.182100 7.140800 -0.001279 -0.000837 -0.001425 df S 7.584310 24.291150 8.896652 0.001255 0.001680 0.001411 df Au 7.663064 23.141228 13.192833 0.000015 -0.000685 -0.000100 df Au 10.860368 22.748414 19.292554 -0.000482 -0.003797 0.002093 df S 6.802865 22.350402 17.482241 -0.000182 0.001419 -0.001537 df Au 18.896245 18.893095 13.241284 -0.000320 0.000270 -0.000020 df C 4.940725 16.177341 7.810274 -0.000377 0.000152 -0.000119 df C 13.227470 7.484689 6.565941 -0.000423 -0.000659 0.000081 df C 6.482422 15.607524 19.762103 -0.000612 -0.000505 -0.000230 df C 13.367826 5.765349 18.555423 -0.000308 -0.000286 0.000694 df C 4.954534 25.081478 18.562798 -0.000444 0.000470 -0.000097 df C 4.364190 23.485111 7.856556 -0.000769 -0.000512 0.000017 df C 14.657645 20.289963 2.788997 0.000035 0.000967 -0.000460 df C 14.791266 20.764354 23.712510 0.000014 -0.000865 0.000122 df C 10.261700 30.220603 18.580492 -0.000243 0.000278 0.000649 df C 22.222722 31.259007 19.764105 -0.000188 0.000943 -0.000258 df C 23.466182 32.244932 7.731135 0.000014 0.000154 -0.000698 df C 11.780809 29.530350 6.635302 0.000036 0.000783 0.000146 df C 22.199055 21.925765 2.754542 0.000489 -0.000705 -0.000706 df C 30.177646 29.197217 7.900988 0.000115 0.000627 0.000039 df C 31.169629 27.898559 18.571620 0.000553 -0.000182 -0.000196 df C 22.494336 21.571462 23.694022 -0.000370 0.001160 0.000487 df C 33.024818 20.709631 18.650484 0.000326 -0.000037 0.000700 df C 27.948693 9.846464 19.839381 0.000257 -0.000010 -0.000423 df C 28.269002 8.173497 7.933992 -0.000046 -0.000257 -0.000195 df C 31.739644 19.689030 6.742071 0.000847 -0.000244 0.000089 df C 19.900332 14.494800 2.804234 -0.000763 -0.000428 -0.000590 df C 22.063358 3.982203 7.917650 0.000640 -0.000115 -0.000047 df C 20.588081 3.726430 18.649262 -0.000457 -0.000403 -0.000022 df C 19.307783 14.333050 23.690915 0.000295 0.000258 0.000096 df H 4.093751 14.678100 6.654304 0.000144 0.000040 -0.000143 df H 6.118473 17.410024 6.630236 0.000068 0.000028 -0.000017 df H 3.442136 17.281584 8.723498 0.000047 -0.000041 0.000037 df H 12.819045 7.061705 8.550821 -0.000041 0.000143 -0.000016 df H 14.995565 6.555436 6.011574 0.000057 -0.000052 0.000308 df H 11.667806 6.852044 5.355596 0.000141 0.000093 -0.000131 df H 5.517679 14.192916 20.931492 0.000073 0.000075 -0.000011 df H 6.033994 15.317878 17.761799 0.000012 0.000194 0.000022 df H 5.912391 17.521296 20.321710 -0.000022 0.000134 -0.000221 df H 14.326687 4.175062 17.631513 0.000311 0.000229 0.000019 df H 11.697744 5.078779 19.574258 0.000012 -0.000080 -0.000228 df H 14.668890 6.713962 19.859190 0.000081 0.000021 -0.000101 df H 4.895610 25.022894 20.634159 0.000155 -0.000076 0.000042 df H 3.038575 24.867358 17.799999 -0.000051 -0.000446 0.000314 df H 5.785492 26.861630 17.926655 -0.000091 -0.000348 0.000072 df H 3.790568 21.629669 8.558117 0.000192 0.000190 -0.000102 df H 4.345578 23.498869 5.783880 0.000100 -0.000147 -0.000035 df H 3.086128 24.948393 8.581023 0.000027 0.000140 -0.000286 df H 13.377360 20.517261 1.173609 0.000152 -0.000407 -0.000101 df H 16.352433 19.251408 2.203548 0.000306 0.000154 0.000306 df H 15.190950 22.138089 3.554208 -0.000048 -0.000113 0.000018 df H 16.693483 20.703210 24.532614 -0.000015 0.000186 0.000021 df H 14.284493 18.924684 22.909721 -0.000113 0.000110 -0.000007 df H 13.419922 21.304832 25.170853 -0.000033 -0.000095 -0.000043 df H 10.412258 28.602699 19.866535 0.000006 -0.000033 -0.000050 df H 8.403279 30.226512 17.662607 0.000012 -0.000321 0.000004 df H 10.533819 31.996268 19.616610 -0.000050 0.000051 -0.000225 df H 22.179890 31.790070 17.763338 0.000108 -0.000072 -0.000041 df H 24.169917 30.799615 20.307835 0.000130 -0.000100 -0.000306 df H 21.491092 32.804439 20.937392 0.000080 -0.000097 0.000050 df H 22.632800 33.818199 6.667484 0.000112 0.000144 0.000208 df H 23.825831 30.637141 6.476017 0.000033 0.000012 0.000079 df H 25.237108 32.862452 8.615191 0.000097 -0.000301 0.000006 df H 10.072430 28.474800 6.124509 -0.000076 -0.000038 0.000231 df H 11.983595 31.203469 5.426547 -0.000057 -0.000145 -0.000102 df H 11.678440 30.083444 8.627612 -0.000055 -0.000178 0.000048 df H 23.319554 22.864225 1.284609 -0.000017 -0.000064 0.000078 df H 20.407362 21.264583 1.949982 -0.000010 -0.000002 0.000066 df H 23.263254 20.339957 3.554034 -0.000093 0.000070 0.000170 df H 30.254770 29.179150 5.829564 -0.000120 -0.000099 -0.000050 df H 32.059873 29.603079 8.671608 0.000151 -0.000314 -0.000301 df H 28.818791 30.611983 8.548015 0.000142 -0.000164 -0.000039 df H 31.914647 29.676913 17.806029 -0.000015 0.000177 0.000373 df H 32.313872 26.307079 17.918597 -0.000137 0.000078 0.000010 df H 31.169356 27.970731 20.643359 -0.000077 -0.000112 0.000009 df H 21.245048 20.041872 24.321944 -0.000148 0.000022 -0.000134 df H 21.373175 23.134191 22.927246 0.000002 -0.000131 -0.000028 df H 23.653000 22.226759 25.283642 -0.000005 -0.000307 -0.000011 df H 33.958419 22.319086 17.733614 -0.000223 0.000191 -0.000017 df H 34.424271 19.592070 19.696858 0.000029 0.000026 -0.000151 df H 31.540654 21.384970 19.927505 -0.000025 0.000113 -0.000121 df H 28.330246 9.561424 17.824911 -0.000092 -0.000042 0.000021 df H 26.646712 8.381283 20.511791 0.000103 0.000010 0.000152 df H 29.717824 9.788117 20.919302 0.000156 0.000091 -0.000112 df H 28.051940 6.327664 8.855352 0.000131 0.000055 0.000040 df H 30.006300 8.188242 6.802469 -0.000048 0.000146 -0.000073 df H 26.629780 8.565920 6.728556 0.000001 -0.000021 0.000041 df H 31.683602 21.690419 6.203854 0.000011 0.000185 0.000339 df H 33.102258 18.664203 5.561736 -0.000102 0.000113 -0.000102 df H 32.254095 19.530815 8.741015 -0.000094 0.000079 -0.000046 df H 20.345158 13.244916 1.210416 0.000286 0.000312 -0.000033 df H 19.983631 16.472159 2.189122 -0.000190 0.000157 0.000206 df H 18.016704 14.069852 3.551526 0.000085 0.000091 0.000061 df H 21.810532 3.773073 5.870006 -0.000391 -0.000076 0.000048 df H 21.571446 2.207440 8.870649 -0.000004 -0.000029 -0.000009 df H 24.016349 4.503729 8.344246 -0.000183 0.000068 -0.000188 df H 20.862656 3.613125 20.701837 0.000293 -0.000033 0.000040 df H 21.608072 2.179925 17.718043 0.000131 0.000005 0.000028 df H 18.575338 3.631411 18.194865 0.000169 0.000158 0.000213 df H 21.163842 14.787402 22.893619 -0.000029 -0.000108 0.000030 df H 19.498485 12.857532 25.134617 0.000093 -0.000097 -0.000062 df H 18.447804 16.023199 24.528900 -0.000122 -0.000116 -0.000028 df binding energy -20.8617971Ha -567.67863eV -13091.237kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.4896325Ha Electrostatic = -1.6434889Ha Exchange-correlation = 7.3632328Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3978308Ha ===================== Total DFT-D energy = -18979.0442072Ha Total Energy Binding E Time Iter Ef -18979.044207Ha -20.8617971Ha 4.3m 15 Df binding energy extrapolated to T=0K -20.8617971 Ha -567.67863 eV Evaluating last optimization step: Predicted energy change = -0.000431 Ha Actual energy change = -0.000663 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.887408 11.184085 9.368254 2 S 7.840561 12.298500 11.252092 3 Au 8.409618 9.847038 4.635747 4 S 6.907968 9.702611 2.742050 5 Au 9.524471 12.895534 7.005380 6 Au 11.389740 13.568609 8.973796 7 Au 7.551419 12.939928 5.026595 8 Au 7.714133 8.136958 6.993780 9 Au 6.200847 9.407071 8.962795 10 Au 8.686185 6.409948 5.028171 11 Au 12.325175 11.878924 7.014775 12 Au 14.725955 10.882020 7.773174 13 Au 11.816249 14.408608 6.233003 14 Au 13.801223 10.638597 5.054228 15 Au 7.197281 11.055823 6.993890 16 S 5.238966 8.109931 10.765001 17 S 15.126684 9.710201 3.254470 18 Au 12.758001 8.954955 7.024672 19 Au 11.556064 10.356276 9.376401 20 S 13.027671 10.699664 11.266753 21 Au 10.686879 11.471064 4.645464 22 S 11.331231 12.844828 2.754404 23 Au 12.388663 7.011627 8.996388 24 S 11.259474 16.606945 5.445110 25 S 10.732002 15.047202 10.772780 26 Au 10.475762 7.046404 7.011276 27 S 13.994441 6.840792 10.801677 28 Au 12.929505 6.224181 6.263224 29 S 15.123140 5.581978 5.529949 30 S 16.777810 9.899486 8.537113 31 Au 8.401973 5.475724 7.748863 32 S 6.512671 4.191320 8.490056 33 S 7.218703 5.769202 3.214822 34 S 7.677853 14.527579 3.203657 35 Au 9.500153 8.454793 9.369902 36 S 9.059181 6.980098 11.239984 37 Au 10.952493 8.686012 4.650902 38 S 11.832878 7.449751 2.767704 39 Au 6.868127 13.636355 7.741307 40 Au 5.253309 9.353982 6.231448 41 S 3.604270 7.778491 5.470735 42 S 6.696329 15.907490 8.501220 43 Au 5.869938 6.155703 9.619845 44 Au 5.407012 6.753456 4.349699 45 Au 8.719150 15.478974 9.631771 46 Au 9.458085 15.567850 4.337514 47 Au 15.384790 8.365971 9.664995 48 Au 15.140543 7.649607 4.395564 49 Au 11.233331 5.424649 3.810240 50 S 10.493573 3.395411 4.760358 51 Au 11.031162 3.726303 7.030240 52 Au 10.290758 5.279660 10.175206 53 S 11.640711 3.552372 9.298775 54 Au 13.411802 13.279903 3.762169 55 S 15.507143 13.761185 4.737787 56 Au 14.916945 14.007365 7.001838 57 Au 13.939375 12.600632 10.218903 58 S 14.747467 14.606754 9.271161 59 Au 5.428217 11.209085 3.778749 60 S 4.013444 12.854323 4.707905 61 Au 4.055119 12.245810 6.981347 62 Au 5.747059 12.037942 10.209180 63 S 3.599921 11.827324 9.251203 64 Au 9.999462 9.997795 7.006986 65 C 2.614519 8.560680 4.133019 66 C 6.999676 3.960727 3.474546 67 C 3.430350 8.259146 10.457655 68 C 7.073949 3.050891 9.819107 69 C 2.621827 13.272547 9.823010 70 C 2.309430 12.427786 4.157510 71 C 7.756492 10.736986 1.475874 72 C 7.827201 10.988023 12.548120 73 C 5.430258 15.992055 9.832373 74 C 11.759758 16.541554 10.458714 75 C 12.417769 17.063283 4.091141 76 C 6.234136 15.626788 3.511251 77 C 11.747234 11.602615 1.457641 78 C 15.969322 15.450502 4.181023 79 C 16.494257 14.763282 9.827678 80 C 11.903490 11.415126 12.538336 81 C 17.475981 10.959065 9.869411 82 C 14.789811 5.210524 10.498548 83 C 14.959312 4.325229 4.198488 84 C 16.795896 10.418986 3.567750 85 C 10.530802 7.670318 1.483937 86 C 11.675426 2.107291 4.189840 87 C 10.894743 1.971942 9.868764 88 C 10.217239 7.584724 12.536692 89 H 2.166320 7.767316 3.521306 90 H 3.237756 9.212988 3.508570 91 H 1.821500 9.145021 4.616277 92 H 6.783546 3.736894 4.524899 93 H 7.935311 3.468987 3.181188 94 H 6.174337 3.625945 2.834059 95 H 2.919830 7.510568 11.076469 96 H 3.193052 8.105872 9.399139 97 H 3.128703 9.271871 10.753786 98 H 7.581356 2.209348 9.330195 99 H 6.190180 2.687574 10.358251 100 H 7.762442 3.552876 10.509031 101 H 2.590645 13.241545 10.919127 102 H 1.607945 13.159239 9.419354 103 H 3.061550 14.214562 9.486377 104 H 2.005882 11.445928 4.528761 105 H 2.299581 12.435066 3.060697 106 H 1.633109 13.202121 4.540882 107 H 7.078994 10.857267 0.621047 108 H 8.653335 10.187406 1.166067 109 H 8.038704 11.714972 1.880806 110 H 8.833811 10.955667 12.982100 111 H 7.559028 10.014512 12.123302 112 H 7.101517 11.274032 13.319842 113 H 5.509930 15.135897 10.512918 114 H 4.446824 15.995181 9.346649 115 H 5.574257 16.931696 10.380663 116 H 11.737092 16.822581 9.399954 117 H 12.790169 16.298455 10.746443 118 H 11.372596 17.359362 11.079591 119 H 11.976762 17.895820 3.528281 120 H 12.608087 16.212477 3.426960 121 H 13.354902 17.390061 4.558963 122 H 5.330100 15.068215 3.240951 123 H 6.341445 16.512165 2.871605 124 H 6.179964 15.919473 4.565535 125 H 12.340177 12.099227 0.679786 126 H 10.799111 11.252732 1.031886 127 H 12.310384 10.763442 1.880714 128 H 16.010135 15.440941 3.084872 129 H 16.965354 15.665275 4.588817 130 H 15.250247 16.199164 4.523414 131 H 16.888504 15.704346 9.422545 132 H 17.099765 13.921107 9.482113 133 H 16.494113 14.801474 10.923995 134 H 11.242395 10.605702 12.870619 135 H 11.310197 12.242087 12.132576 136 H 12.516629 11.761894 13.379527 137 H 17.970021 11.810752 9.384225 138 H 18.216540 10.367677 10.423129 139 H 16.690596 11.316439 10.545181 140 H 14.991721 5.059688 9.432537 141 H 14.100833 4.435184 10.854372 142 H 15.725995 5.179649 11.070018 143 H 14.844447 3.348456 4.686051 144 H 15.878650 4.333031 3.599711 145 H 14.091873 4.532890 3.560599 146 H 16.766240 11.478075 3.282938 147 H 17.516961 9.876671 2.943144 148 H 17.068132 10.335262 4.625546 149 H 10.766194 7.008908 0.640524 150 H 10.574882 8.716691 1.158433 151 H 9.534029 7.445445 1.879387 152 H 11.541636 1.996624 3.106274 153 H 11.415118 1.168127 4.694145 154 H 12.708905 2.383270 4.415585 155 H 11.040042 1.911983 10.954940 156 H 11.434499 1.153567 9.375985 157 H 9.829645 1.921660 9.628308 158 H 11.199423 7.825156 12.114781 159 H 10.318154 6.803913 13.300666 160 H 9.762158 8.479112 12.980135 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000405 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.159271 Norm of Displacement of Cartesian Coordinates: 0.447983 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 9 -18979.0442072 -0.0006629 0.002026 0.070988 Step 9 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.662866E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.202639E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.709882E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.645913Ha -20.4635027Ha 1.53E-02 4.4m 1 Ef -18978.639284Ha -20.4568743Ha 1.19E-02 4.4m 2 Ef -18978.647467Ha -20.4650573Ha 2.42E-03 4.4m 3 Ef -18978.646895Ha -20.4644845Ha 1.12E-03 4.4m 4 Ef -18978.646814Ha -20.4644039Ha 7.69E-04 4.4m 5 Ef -18978.646783Ha -20.4643729Ha 4.82E-04 4.5m 6 Ef -18978.646795Ha -20.4643845Ha 9.03E-05 4.5m 7 Ef -18978.646814Ha -20.4644039Ha 3.99E-05 4.5m 8 Ef -18978.646819Ha -20.4644094Ha 1.98E-05 4.5m 9 Ef -18978.646821Ha -20.4644109Ha 1.13E-05 4.5m 10 Ef -18978.646822Ha -20.4644116Ha 6.33E-06 4.6m 11 Ef -18978.646822Ha -20.4644120Ha 2.74E-06 4.6m 12 Ef -18978.646822Ha -20.4644121Ha 1.58E-06 4.6m 13 Ef -18978.646822Ha -20.4644123Ha 9.79E-07 4.6m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16435Ha -4.472eV 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 16.808437 21.160199 17.698547 -0.000519 -0.003135 0.000123 df S 14.849286 23.274847 21.269266 0.001619 0.003112 -0.000810 df Au 15.888978 18.587631 8.763223 0.001765 0.002268 0.000365 df S 13.062693 18.297815 5.170975 0.000697 -0.001486 0.000409 df Au 18.000885 24.362157 13.236742 -0.000080 0.000335 0.000183 df Au 21.519711 25.639638 16.965594 0.002248 0.001969 0.000906 df Au 14.276937 24.448231 9.488618 -0.002378 0.000293 -0.000164 df Au 14.589617 15.377673 13.210923 -0.000088 -0.000337 0.000296 df Au 11.725151 17.759705 16.939834 -0.002728 0.001064 0.000889 df Au 16.422007 12.118935 9.487369 0.000694 -0.003047 -0.000600 df Au 23.291543 22.445606 13.258504 -0.000350 0.000516 -0.000730 df Au 27.829685 20.560604 14.690876 -0.002387 -0.000666 0.002558 df Au 22.326909 27.227084 11.782616 -0.000719 -0.003392 -0.002323 df Au 26.079472 20.098664 9.541832 0.002340 0.002463 -0.000449 df Au 13.607755 20.885638 13.215064 -0.000800 -0.000490 -0.001165 df S 9.907190 15.313178 20.346427 -0.000279 0.000539 0.000936 df S 28.577254 18.342138 6.137770 0.000033 0.000531 -0.000844 df Au 24.106424 16.928222 13.275453 0.000152 -0.000433 -0.000151 df Au 21.854366 19.552209 17.715744 -0.002232 0.002227 -0.000433 df S 24.627989 20.179874 21.301161 -0.000216 -0.001762 -0.000239 df Au 20.184509 21.694172 8.784005 0.001726 -0.002414 -0.000111 df S 21.384748 24.292310 5.204417 -0.002815 0.001986 0.001489 df Au 23.419209 13.259680 17.009725 0.000332 -0.002841 0.001489 df S 21.262045 31.377304 10.285151 -0.000036 0.000947 0.001250 df S 20.275901 28.430499 20.366191 0.000587 -0.000496 0.001101 df Au 19.802090 13.323203 13.249100 0.000636 -0.000617 -0.001208 df S 26.441913 12.929360 20.425578 -0.000858 -0.000754 0.000809 df Au 24.442724 11.770913 11.843374 -0.002458 0.002905 -0.002687 df S 28.593673 10.557041 10.463996 0.000031 -0.000402 0.001510 df S 31.708238 18.699597 16.137278 0.000745 0.000119 -0.001459 df Au 15.880901 10.352004 14.632202 0.000926 0.002678 0.002862 df S 12.304642 7.918010 16.024805 -0.000511 -0.000308 -0.001535 df S 13.642407 10.920178 6.063368 0.000462 -0.000264 -0.000717 df S 14.506244 27.439846 6.036939 -0.000491 -0.000471 -0.000842 df Au 17.930241 15.977422 17.702797 0.003055 0.000523 -0.000252 df S 17.075970 13.200620 21.246295 -0.002035 0.000922 0.000216 df Au 20.725742 16.420896 8.793282 -0.003382 -0.000189 -0.000020 df S 22.395616 14.114460 5.212476 0.001195 0.001317 0.000754 df Au 12.985715 25.765030 14.619809 0.001310 -0.001618 0.002236 df Au 9.936285 17.665012 11.779261 0.003593 0.000944 -0.002245 df S 6.811760 14.686153 10.351303 -0.000315 0.000295 0.001289 df S 12.660674 30.061165 16.050102 -0.000085 0.000703 -0.001360 df Au 11.091505 11.626875 18.165128 0.000341 0.000138 0.000054 df Au 10.237854 12.784894 8.232010 0.000053 0.000224 -0.000047 df Au 16.481273 29.251067 18.191609 -0.000084 -0.000045 0.000043 df Au 17.862869 29.410329 8.189077 -0.000049 -0.000115 -0.000107 df Au 29.072774 15.805054 18.269319 0.000219 0.000225 0.000157 df Au 28.585816 14.459947 8.314304 -0.000411 -0.000152 -0.000024 df Au 21.253880 10.289037 7.190125 0.001065 -0.000464 -0.000918 df S 19.837512 6.457367 8.984481 -0.001557 -0.000276 0.000132 df Au 20.842858 7.079207 13.281924 0.000195 0.000574 -0.000110 df Au 19.430736 9.995040 19.240462 -0.000214 0.000401 -0.000391 df S 21.983789 6.728244 17.575203 0.000993 -0.000586 0.000464 df Au 25.322020 25.097777 7.109619 0.001437 -0.002604 -0.002954 df S 29.287495 25.992593 8.952385 0.000356 0.001164 0.001509 df Au 28.165622 26.446649 13.235015 -0.000184 -0.000764 0.000132 df Au 26.337601 23.784306 19.321242 0.001226 -0.000581 0.001254 df S 27.855910 27.581602 17.528066 -0.000836 0.001667 -0.000848 df Au 10.266988 21.151333 7.130841 -0.000933 -0.000819 -0.001296 df S 7.594470 24.268746 8.883609 0.000577 0.001848 0.000962 df Au 7.705717 23.120833 13.184776 0.000370 -0.000756 -0.000102 df Au 10.895969 22.760197 19.290041 -0.000318 -0.003524 0.001964 df S 6.835556 22.344939 17.480422 -0.000741 0.001503 -0.001151 df Au 18.899912 18.894712 13.241292 -0.000299 0.000344 -0.000067 df C 4.927976 16.158344 7.830985 -0.000235 -0.000070 -0.000141 df C 13.240249 7.498895 6.527585 0.000064 -0.000698 -0.000010 df C 6.487866 15.612524 19.791436 -0.000451 -0.000246 -0.000332 df C 13.356054 5.757375 18.533825 -0.000010 -0.000205 0.000231 df C 4.979893 25.077143 18.540119 -0.000227 -0.000059 0.000163 df C 4.361782 23.484261 7.872937 -0.000585 -0.000174 -0.000164 df C 14.663393 20.254880 2.780425 0.000066 0.000337 -0.000261 df C 14.833193 20.807265 23.726681 -0.000159 -0.000409 0.000147 df C 10.268000 30.231106 18.562619 -0.000364 -0.000081 0.000191 df C 22.230375 31.251302 19.810456 0.000023 0.000530 -0.000337 df C 23.448318 32.248003 7.729137 0.000169 -0.000067 -0.000275 df C 11.771790 29.513702 6.598270 -0.000153 0.000463 0.000394 df C 22.157923 21.951248 2.746597 0.000480 -0.000682 -0.000225 df C 30.167104 29.187324 7.917254 0.000013 0.000166 -0.000205 df C 31.162786 27.900443 18.550416 0.000266 -0.000190 0.000003 df C 22.498609 21.515490 23.705317 -0.000145 0.000514 0.000228 df C 33.029325 20.700113 18.653217 0.000171 0.000144 0.000160 df C 27.929866 9.836779 19.875147 0.000154 -0.000378 -0.000096 df C 28.288863 8.172654 7.957481 0.000297 -0.000119 -0.000036 df C 31.733508 19.685541 6.698303 0.000659 0.000245 0.000169 df C 19.923450 14.532595 2.800995 -0.000283 -0.000121 -0.000218 df C 22.061854 4.004770 7.932571 0.000260 -0.000238 0.000201 df C 20.580585 3.738915 18.649634 0.000005 -0.000469 0.000277 df C 19.272321 14.331961 23.696652 0.000530 -0.000515 -0.000063 df H 4.079693 14.655645 6.680896 0.000054 0.000072 0.000024 df H 6.095629 17.395775 6.645798 0.000053 0.000144 0.000001 df H 3.428124 17.258001 8.748484 -0.000074 -0.000015 -0.000012 df H 12.851728 7.053981 8.511882 -0.000292 0.000143 -0.000032 df H 15.005653 6.583469 5.943419 -0.000011 0.000100 0.000102 df H 11.669857 6.869639 5.328806 0.000061 -0.000080 -0.000019 df H 5.523693 14.197413 20.961376 -0.000080 0.000075 0.000012 df H 6.021126 15.333408 17.793793 -0.000071 0.000076 0.000074 df H 5.932720 17.525025 20.368570 0.000069 -0.000006 -0.000045 df H 14.302077 4.158661 17.611148 0.000128 0.000141 0.000049 df H 11.683111 5.080790 19.555702 -0.000001 -0.000131 -0.000082 df H 14.660432 6.698761 19.839692 -0.000098 0.000068 0.000069 df H 4.900866 25.021100 20.610741 0.000070 -0.000146 -0.000043 df H 3.070945 24.863699 17.758960 -0.000006 -0.000234 0.000202 df H 5.812022 26.858720 17.906721 -0.000225 -0.000046 -0.000117 df H 3.777194 21.630663 8.573004 -0.000120 0.000096 -0.000022 df H 4.322112 23.508028 5.800935 0.000174 -0.000165 0.000075 df H 3.103065 24.953247 8.620091 0.000044 0.000130 -0.000135 df H 13.378449 20.499018 1.171065 0.000178 -0.000194 -0.000163 df H 16.350655 19.212091 2.181439 0.000252 0.000119 0.000277 df H 15.205950 22.099272 3.550655 -0.000114 0.000236 0.000023 df H 16.737753 20.745783 24.542199 0.000114 -0.000064 0.000059 df H 14.328176 18.962936 22.932421 0.000090 -0.000067 0.000061 df H 13.465972 21.351421 25.187324 0.000023 -0.000089 -0.000065 df H 10.410165 28.612576 19.848779 0.000188 0.000093 0.000063 df H 8.410108 30.253040 17.644272 0.000092 -0.000051 0.000027 df H 10.548740 32.003444 19.603209 -0.000095 0.000096 -0.000065 df H 22.210701 31.798328 17.813599 -0.000036 0.000144 -0.000009 df H 24.168296 30.783640 20.378728 0.000022 -0.000149 -0.000029 df H 21.488525 32.792250 20.984179 0.000083 0.000069 0.000041 df H 22.603266 33.810331 6.658068 0.000128 0.000167 0.000105 df H 23.818992 30.639576 6.477773 -0.000154 0.000026 -0.000007 df H 25.212612 32.885759 8.611929 -0.000015 -0.000069 0.000003 df H 10.069437 28.454446 6.075569 0.000007 -0.000109 -0.000006 df H 11.980315 31.186365 5.389092 -0.000096 0.000061 -0.000011 df H 11.657907 30.074528 8.587422 0.000101 0.000095 -0.000151 df H 23.271308 22.896432 1.274949 0.000023 0.000142 0.000086 df H 20.361740 21.294289 1.947497 -0.000186 -0.000081 0.000044 df H 23.225348 20.359409 3.530365 -0.000114 -0.000111 -0.000028 df H 30.261084 29.175447 5.846625 -0.000074 -0.000163 0.000047 df H 32.042966 29.591004 8.705530 0.000151 -0.000235 -0.000149 df H 28.806470 30.604278 8.559020 0.000155 0.000197 0.000079 df H 31.886581 29.675981 17.758313 -0.000003 0.000143 0.000108 df H 32.315176 26.313960 17.898451 0.000132 0.000242 -0.000073 df H 31.181650 27.989896 20.621272 -0.000133 -0.000146 -0.000060 df H 21.259761 19.977540 24.332739 -0.000098 0.000016 -0.000163 df H 21.367759 23.073010 22.940559 -0.000055 0.000039 -0.000010 df H 23.650366 22.180707 25.296512 -0.000094 -0.000092 0.000112 df H 33.973388 22.303897 17.737787 -0.000060 0.000024 0.000036 df H 34.422847 19.579446 19.705106 0.000104 0.000043 -0.000029 df H 31.545077 21.378696 19.928915 -0.000108 -0.000095 0.000040 df H 28.322707 9.541756 17.864175 -0.000106 -0.000038 0.000012 df H 26.614145 8.382716 20.543304 0.000228 0.000154 0.000035 df H 29.691071 9.770464 20.967063 0.000127 -0.000001 -0.000137 df H 28.073067 6.328291 8.882439 0.000110 -0.000032 -0.000102 df H 30.025848 8.183873 6.825915 -0.000102 0.000019 0.000028 df H 26.647917 8.559210 6.751961 -0.000168 0.000022 0.000087 df H 31.672211 21.679031 6.132866 -0.000122 0.000103 0.000022 df H 33.089098 18.646697 5.521928 -0.000039 0.000089 0.000002 df H 32.263382 19.547462 8.694550 0.000060 -0.000201 -0.000171 df H 20.349914 13.276558 1.206577 0.000108 0.000205 -0.000139 df H 20.008816 16.507796 2.180056 -0.000124 0.000135 0.000215 df H 18.042145 14.112623 3.559401 -0.000169 -0.000112 0.000033 df H 21.834295 3.791712 5.882020 -0.000263 -0.000065 -0.000037 df H 21.543725 2.238276 8.886396 -0.000020 0.000130 0.000065 df H 24.014550 4.510798 8.380223 -0.000088 0.000050 -0.000261 df H 20.849435 3.626302 20.702989 0.000231 -0.000028 0.000074 df H 21.608069 2.197209 17.719498 0.000060 0.000141 -0.000025 df H 18.569054 3.635677 18.188959 -0.000001 0.000105 0.000152 df H 21.130900 14.777915 22.899149 0.000100 0.000131 0.000038 df H 19.454526 12.857771 25.142567 0.000043 0.000016 -0.000018 df H 18.424641 16.029021 24.535233 -0.000081 0.000105 0.000046 df binding energy -20.8623489Ha -567.69364eV -13091.583kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.3691401Ha Electrostatic = -1.7631741Ha Exchange-correlation = 7.3619795Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3979365Ha ===================== Total DFT-D energy = -18979.0447590Ha Total Energy Binding E Time Iter Ef -18979.044759Ha -20.8623489Ha 4.7m 15 Df binding energy extrapolated to T=0K -20.8623489 Ha -567.69364 eV Evaluating last optimization step: Predicted energy change = -0.000405 Ha Actual energy change = -0.000552 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.894642 11.197495 9.365668 2 S 7.857904 12.316519 11.255211 3 Au 8.408085 9.836151 4.637298 4 S 6.912480 9.682787 2.736362 5 Au 9.525658 12.891898 7.004582 6 Au 11.387741 13.567912 8.977806 7 Au 7.555030 12.937447 5.021160 8 Au 7.720493 8.137514 6.990919 9 Au 6.204683 9.398031 8.964174 10 Au 8.690152 6.413064 5.020500 11 Au 12.325354 11.877703 7.016098 12 Au 14.726835 10.880203 7.774077 13 Au 11.814891 14.407953 6.235092 14 Au 13.800662 10.635755 5.049320 15 Au 7.200914 11.052203 6.993110 16 S 5.242659 8.103385 10.766866 17 S 15.122431 9.706242 3.247968 18 Au 12.756570 8.958029 7.025067 19 Au 11.564832 10.346583 9.374768 20 S 13.032571 10.678730 11.272089 21 Au 10.681182 11.480061 4.648295 22 S 11.316321 12.854937 2.754059 23 Au 12.392912 7.016721 9.001159 24 S 11.251389 16.604154 5.442668 25 S 10.729545 15.044772 10.777324 26 Au 10.478815 7.050336 7.011122 27 S 13.992458 6.841923 10.808751 28 Au 12.934533 6.228899 6.267244 29 S 15.131120 5.586545 5.537308 30 S 16.779277 9.895401 8.539480 31 Au 8.403811 5.478044 7.743028 32 S 6.511336 4.190031 8.479962 33 S 7.219251 5.778709 3.208596 34 S 7.676374 14.520541 3.194611 35 Au 9.488275 8.454887 9.367917 36 S 9.036214 6.985467 11.243055 37 Au 10.967590 8.689564 4.653204 38 S 11.851249 7.469051 2.758324 39 Au 6.871744 13.634266 7.736470 40 Au 5.258055 9.347922 6.233317 41 S 3.604628 7.771577 5.477674 42 S 6.699740 15.907683 8.493348 43 Au 5.869371 6.152677 9.612572 44 Au 5.417639 6.765475 4.356192 45 Au 8.721514 15.478998 9.626585 46 Au 9.452623 15.563276 4.333473 47 Au 15.384649 8.363674 9.667707 48 Au 15.126962 7.651875 4.399740 49 Au 11.247069 5.444724 3.804850 50 S 10.497559 3.417092 4.754383 51 Au 11.029565 3.746155 7.028492 52 Au 10.282302 5.289148 10.181614 53 S 11.633320 3.560433 9.300397 54 Au 13.399836 13.281171 3.762248 55 S 15.498275 13.754688 4.737398 56 Au 14.904605 13.994964 7.003668 57 Au 13.937258 12.586113 10.224361 58 S 14.740713 14.595555 9.275453 59 Au 5.433056 11.192803 3.773478 60 S 4.018821 12.842467 4.701003 61 Au 4.077690 12.235018 6.977083 62 Au 5.765899 12.044178 10.207850 63 S 3.617220 11.824432 9.250241 64 Au 10.001403 9.998651 7.006990 65 C 2.607772 8.550628 4.143979 66 C 7.006438 3.968244 3.454249 67 C 3.433231 8.261792 10.473177 68 C 7.067719 3.046671 9.807678 69 C 2.635246 13.270253 9.811008 70 C 2.308156 12.427336 4.166179 71 C 7.759533 10.718421 1.471338 72 C 7.849388 11.010731 12.555619 73 C 5.433592 15.997613 9.822915 74 C 11.763808 16.537477 10.483242 75 C 12.408315 17.064908 4.090083 76 C 6.229363 15.617978 3.491654 77 C 11.725468 11.616100 1.453437 78 C 15.963744 15.445267 4.189631 79 C 16.490636 14.764279 9.816457 80 C 11.905751 11.385507 12.544313 81 C 17.478366 10.954028 9.870857 82 C 14.779848 5.205399 10.517475 83 C 14.969822 4.324782 4.210918 84 C 16.792649 10.417140 3.544589 85 C 10.543036 7.690318 1.482223 86 C 11.674630 2.119233 4.197736 87 C 10.890777 1.978549 9.868961 88 C 10.198473 7.584147 12.539728 89 H 2.158881 7.755433 3.535378 90 H 3.225668 9.205448 3.516805 91 H 1.814085 9.132541 4.629498 92 H 6.800842 3.732806 4.504294 93 H 7.940650 3.483822 3.145122 94 H 6.175422 3.635257 2.819883 95 H 2.923013 7.512947 11.092283 96 H 3.186243 8.114090 9.416070 97 H 3.139460 9.273844 10.778583 98 H 7.568333 2.200668 9.319418 99 H 6.182436 2.688638 10.348432 100 H 7.757966 3.544831 10.498713 101 H 2.593427 13.240596 10.906735 102 H 1.625074 13.157303 9.397637 103 H 3.075590 14.213023 9.475829 104 H 1.998805 11.446454 4.536638 105 H 2.287163 12.439912 3.069723 106 H 1.642071 13.204690 4.561556 107 H 7.079570 10.847613 0.619701 108 H 8.652394 10.166601 1.154368 109 H 8.046642 11.694431 1.878926 110 H 8.857238 10.978196 12.987172 111 H 7.582144 10.034753 12.135315 112 H 7.125885 11.298685 13.328558 113 H 5.508822 15.141123 10.503521 114 H 4.450437 16.009219 9.336947 115 H 5.582153 16.935493 10.373571 116 H 11.753397 16.826951 9.426551 117 H 12.789311 16.290001 10.783958 118 H 11.371238 17.352911 11.104349 119 H 11.961133 17.891656 3.523298 120 H 12.604468 16.213765 3.427890 121 H 13.341940 17.402394 4.557237 122 H 5.328517 15.057444 3.215053 123 H 6.339710 16.503113 2.851785 124 H 6.169099 15.914755 4.544268 125 H 12.314646 12.116270 0.674674 126 H 10.774969 11.268453 1.030571 127 H 12.290325 10.773735 1.868189 128 H 16.013476 15.438982 3.093901 129 H 16.956407 15.658885 4.606768 130 H 15.243728 16.195086 4.529238 131 H 16.873652 15.703853 9.397295 132 H 17.100455 13.924748 9.471452 133 H 16.500619 14.811615 10.912307 134 H 11.250181 10.571659 12.876331 135 H 11.307331 12.209711 12.139621 136 H 12.515235 11.737525 13.386337 137 H 17.977943 11.802714 9.386433 138 H 18.215786 10.360997 10.427493 139 H 16.692936 11.313119 10.545928 140 H 14.987731 5.049280 9.453314 141 H 14.083599 4.435942 10.871048 142 H 15.711838 5.170307 11.095292 143 H 14.855627 3.348787 4.700384 144 H 15.888995 4.330719 3.612119 145 H 14.101471 4.529339 3.572984 146 H 16.760212 11.472049 3.245373 147 H 17.509997 9.867407 2.922079 148 H 17.073047 10.344072 4.600958 149 H 10.768711 7.025652 0.638493 150 H 10.588209 8.735550 1.153636 151 H 9.547492 7.468078 1.883554 152 H 11.554211 2.006488 3.112631 153 H 11.400448 1.184445 4.702478 154 H 12.707953 2.387012 4.434623 155 H 11.033046 1.918956 10.955550 156 H 11.434498 1.162713 9.376755 157 H 9.826320 1.923917 9.625183 158 H 11.181990 7.820136 12.117708 159 H 10.294892 6.804040 13.304873 160 H 9.749900 8.482192 12.983486 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000231 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.120470 Norm of Displacement of Cartesian Coordinates: 0.365915 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 10 -18979.0447590 -0.0005518 0.001861 0.060637 Step 10 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.551774E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.186093E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.606374E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.646342Ha -20.4639324Ha 1.53E-02 4.8m 1 Ef -18978.639493Ha -20.4570834Ha 1.19E-02 4.8m 2 Ef -18978.647679Ha -20.4652685Ha 2.44E-03 4.8m 3 Ef -18978.647077Ha -20.4646668Ha 1.16E-03 4.9m 4 Ef -18978.646991Ha -20.4645813Ha 7.98E-04 4.9m 5 Ef -18978.646956Ha -20.4645458Ha 5.09E-04 4.9m 6 Ef -18978.646962Ha -20.4645524Ha 9.05E-05 4.9m 7 Ef -18978.646983Ha -20.4645729Ha 3.95E-05 4.9m 8 Ef -18978.646988Ha -20.4645782Ha 1.91E-05 5.0m 9 Ef -18978.646990Ha -20.4645796Ha 1.11E-05 5.0m 10 Ef -18978.646990Ha -20.4645803Ha 6.49E-06 5.0m 11 Ef -18978.646991Ha -20.4645809Ha 2.61E-06 5.0m 12 Ef -18978.646991Ha -20.4645812Ha 1.38E-06 5.0m 13 Ef -18978.646991Ha -20.4645814Ha 8.44E-07 5.1m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16429Ha -4.471eV Energy of Lowest Unoccupied Molecular Orbital: -0.11341Ha -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 16.816510 21.177559 17.695563 -0.000989 -0.002523 -0.000088 df S 14.869638 23.298068 21.271713 0.001493 0.002931 -0.000589 df Au 15.885978 18.574711 8.764656 0.001048 0.002133 0.000566 df S 13.065189 18.274021 5.166540 0.000786 -0.001447 0.000124 df Au 18.001643 24.358483 13.235144 -0.000089 0.000123 0.000203 df Au 21.516042 25.638715 16.969476 0.002055 0.002086 0.001066 df Au 14.281637 24.444782 9.481614 -0.002239 0.000572 -0.000387 df Au 14.596981 15.378359 13.208336 0.000027 -0.000178 0.000319 df Au 11.732150 17.747773 16.943811 -0.002778 0.000578 0.001040 df Au 16.426212 12.124797 9.478296 0.000339 -0.003116 -0.000971 df Au 23.290568 22.442997 13.260277 -0.000551 0.000403 -0.000648 df Au 27.829802 20.556500 14.690128 -0.002462 -0.000659 0.002623 df Au 22.322423 27.225094 11.785298 -0.000749 -0.003389 -0.002288 df Au 26.076532 20.093213 9.536213 0.002543 0.002139 -0.000731 df Au 13.612727 20.881422 13.215585 -0.000583 -0.000492 -0.001159 df S 9.915438 15.306787 20.351316 -0.000591 0.000145 0.000462 df S 28.568704 18.340588 6.129022 0.000585 0.000132 -0.000421 df Au 24.104068 16.931725 13.276430 -0.000052 -0.000308 -0.000170 df Au 21.864583 19.540711 17.714331 -0.001410 0.002339 -0.000572 df S 24.635589 20.155307 21.304368 -0.000432 -0.001665 0.000041 df Au 20.177055 21.705018 8.786885 0.001929 -0.001794 0.000051 df S 21.367553 24.306558 5.204622 -0.002571 0.001795 0.001193 df Au 23.425850 13.266332 17.015470 0.000758 -0.002649 0.001726 df S 21.244197 31.368731 10.278973 -0.000243 0.000765 0.000691 df S 20.275456 28.427267 20.370444 0.000522 0.000114 0.000587 df Au 19.805910 13.329780 13.249980 0.000622 -0.000390 -0.001219 df S 26.439984 12.928030 20.433305 -0.000401 -0.000605 0.000260 df Au 24.449620 11.778253 11.846460 -0.002489 0.002976 -0.002693 df S 28.604674 10.571240 10.463574 0.000374 -0.000085 0.000984 df S 31.703433 18.686067 16.142513 0.000724 -0.000079 -0.000895 df Au 15.884323 10.355002 14.627236 0.000998 0.002806 0.002858 df S 12.302931 7.922387 16.020869 -0.000696 -0.000248 -0.000936 df S 13.645797 10.932999 6.055494 -0.000128 -0.000487 -0.000326 df S 14.503842 27.428115 6.024910 -0.000431 -0.000083 -0.000453 df Au 17.914515 15.978566 17.701855 0.002793 -0.000032 -0.000373 df S 17.046503 13.207350 21.250033 -0.002460 0.000996 0.000269 df Au 20.743220 16.424385 8.796186 -0.002959 -0.000761 0.000189 df S 22.416379 14.136434 5.201833 0.001180 0.001399 0.000388 df Au 12.991442 25.763070 14.615064 0.001415 -0.001666 0.002281 df Au 9.942263 17.656563 11.781982 0.003703 0.000857 -0.002265 df S 6.818631 14.672088 10.353891 -0.000267 -0.000061 0.000779 df S 12.672750 30.060236 16.045799 -0.000052 0.000623 -0.000900 df Au 11.090708 11.628158 18.158614 0.000525 0.000224 -0.000092 df Au 10.255200 12.793632 8.239823 0.000441 0.000686 0.000091 df Au 16.491267 29.251219 18.184688 -0.000119 -0.000271 -0.000078 df Au 17.850344 29.400859 8.184491 0.000083 -0.000258 -0.000018 df Au 29.068955 15.794300 18.270480 -0.000004 0.000357 0.000025 df Au 28.574364 14.470319 8.317020 -0.000937 -0.000077 0.000150 df Au 21.269704 10.311825 7.179642 0.000863 -0.000408 -0.000889 df S 19.851044 6.482352 8.973884 -0.001162 -0.000249 0.000011 df Au 20.842000 7.094775 13.276585 0.000278 0.000467 -0.000225 df Au 19.418229 10.006229 19.254771 -0.000028 0.000373 0.000042 df S 21.966833 6.742505 17.574520 0.000715 -0.000937 0.000335 df Au 25.305128 25.101258 7.110879 0.001449 -0.002462 -0.002828 df S 29.269977 25.987629 8.951815 0.000122 0.001345 0.001235 df Au 28.155713 26.437693 13.237985 -0.000104 -0.000685 0.000144 df Au 26.332627 23.769773 19.330989 0.001071 -0.000373 0.001219 df S 27.849952 27.563385 17.534857 -0.000488 0.001410 -0.000618 df Au 10.273389 21.134355 7.122436 -0.000809 -0.000660 -0.001228 df S 7.601108 24.249730 8.875111 0.000075 0.001504 0.000642 df Au 7.727311 23.111222 13.179862 0.000454 -0.000728 -0.000098 df Au 10.921589 22.769989 19.287453 -0.000241 -0.003305 0.001864 df S 6.862655 22.344898 17.480130 -0.000772 0.001747 -0.000860 df Au 18.901643 18.896199 13.241646 -0.000263 0.000400 -0.000077 df C 4.932710 16.145402 7.837481 -0.000001 -0.000119 -0.000082 df C 13.257957 7.509616 6.496721 0.000348 -0.000409 0.000023 df C 6.495831 15.625280 19.824979 -0.000158 0.000004 -0.000282 df C 13.349155 5.758138 18.526501 0.000254 -0.000083 -0.000190 df C 5.002204 25.074587 18.531528 0.000036 -0.000470 0.000308 df C 4.363779 23.480977 7.878528 -0.000172 0.000101 -0.000272 df C 14.663774 20.219224 2.768549 0.000158 -0.000220 -0.000026 df C 14.860885 20.842128 23.737898 -0.000184 0.000060 0.000125 df C 10.279853 30.237497 18.554852 -0.000338 -0.000306 -0.000225 df C 22.245615 31.240356 19.850890 0.000176 0.000016 -0.000256 df C 23.429537 32.247013 7.727037 0.000235 -0.000209 0.000170 df C 11.758110 29.490770 6.561372 -0.000313 0.000003 0.000381 df C 22.128087 21.975887 2.737561 0.000265 -0.000363 0.000174 df C 30.155804 29.179812 7.920597 -0.000055 -0.000273 -0.000312 df C 31.157291 27.897342 18.544132 -0.000021 -0.000085 0.000215 df C 22.507797 21.468614 23.717576 0.000053 -0.000112 -0.000050 df C 33.026976 20.688199 18.653271 -0.000044 0.000243 -0.000262 df C 27.909385 9.823410 19.908933 0.000099 -0.000464 0.000133 df C 28.300048 8.183561 7.961590 0.000344 0.000066 0.000071 df C 31.721196 19.692500 6.672223 0.000188 0.000519 0.000144 df C 19.944305 14.558160 2.794443 0.000127 0.000179 0.000130 df C 22.064457 4.017312 7.933402 -0.000137 -0.000239 0.000266 df C 20.572349 3.751692 18.649146 0.000305 -0.000284 0.000335 df C 19.232853 14.342156 23.707566 0.000522 -0.000821 -0.000110 df H 4.083759 14.643322 6.687070 0.000004 0.000064 0.000103 df H 6.097160 17.386074 6.652875 -0.000005 0.000159 0.000059 df H 3.431948 17.242641 8.756792 -0.000128 -0.000002 -0.000039 df H 12.886891 7.043621 8.479711 -0.000381 0.000063 -0.000051 df H 15.021864 6.607083 5.888627 -0.000028 0.000172 -0.000028 df H 11.680174 6.882996 5.305783 -0.000001 -0.000129 0.000011 df H 5.533799 14.210066 20.997029 -0.000123 0.000056 0.000044 df H 6.011110 15.354681 17.830246 -0.000086 -0.000032 0.000063 df H 5.955049 17.537177 20.416808 0.000088 -0.000038 0.000108 df H 14.281447 4.151367 17.603569 0.000004 0.000055 0.000033 df H 11.674694 5.092143 19.553646 -0.000035 -0.000134 0.000000 df H 14.659610 6.692597 19.831381 -0.000243 0.000098 0.000193 df H 4.910916 25.017258 20.601659 0.000030 -0.000174 -0.000058 df H 3.097666 24.862412 17.738292 -0.000028 -0.000134 0.000079 df H 5.835190 26.857781 17.902474 -0.000281 0.000073 -0.000222 df H 3.772578 21.627308 8.574659 -0.000253 0.000035 0.000105 df H 4.311602 23.515367 5.806943 0.000181 -0.000140 0.000086 df H 3.116551 24.951719 8.641743 0.000095 0.000124 -0.000038 df H 13.370777 20.475230 1.167377 0.000161 -0.000049 -0.000161 df H 16.339383 19.165582 2.156647 0.000177 0.000130 0.000250 df H 15.221865 22.061050 3.534615 -0.000206 0.000368 -0.000039 df H 16.767239 20.782712 24.549367 0.000139 -0.000180 0.000031 df H 14.356969 18.993652 22.951746 0.000219 -0.000162 0.000028 df H 13.496897 21.390846 25.199857 0.000042 -0.000070 -0.000058 df H 10.411865 28.616906 19.839535 0.000262 0.000176 0.000147 df H 8.422731 30.273979 17.635176 0.000105 0.000099 0.000038 df H 10.568742 32.005819 19.600737 -0.000081 0.000105 0.000028 df H 22.247291 31.800988 17.857787 -0.000131 0.000225 0.000026 df H 24.174933 30.763516 20.439365 -0.000062 -0.000116 0.000142 df H 21.496430 32.777331 21.025631 0.000066 0.000105 0.000046 df H 22.574210 33.799081 6.648930 0.000084 0.000137 0.000016 df H 23.812573 30.638631 6.478928 -0.000239 0.000061 -0.000089 df H 25.187384 32.902140 8.610038 -0.000053 0.000050 -0.000011 df H 10.064152 28.424907 6.025770 0.000066 -0.000074 -0.000119 df H 11.971017 31.162293 5.350976 -0.000067 0.000135 0.000014 df H 11.627253 30.057778 8.547783 0.000209 0.000252 -0.000200 df H 23.236434 22.924914 1.264256 0.000024 0.000142 0.000045 df H 20.328730 21.323748 1.941659 -0.000187 -0.000068 0.000002 df H 23.197641 20.378575 3.507856 -0.000096 -0.000185 -0.000123 df H 30.260772 29.168596 5.850398 -0.000040 -0.000154 0.000049 df H 32.027126 29.584571 8.719617 0.000136 -0.000154 -0.000061 df H 28.793369 30.598222 8.556306 0.000187 0.000264 0.000151 df H 31.868901 29.669247 17.733602 -0.000121 0.000081 -0.000103 df H 32.313799 26.311887 17.896014 0.000207 0.000260 -0.000165 df H 31.186374 28.000919 20.614254 -0.000109 -0.000149 -0.000072 df H 21.280863 19.921814 24.346169 -0.000067 0.000013 -0.000144 df H 21.365962 23.022959 22.961741 -0.000049 0.000134 0.000016 df H 23.659474 22.139135 25.307019 -0.000102 0.000055 0.000133 df H 33.980556 22.284653 17.735176 0.000034 -0.000052 0.000050 df H 34.414593 19.565545 19.711361 0.000113 0.000034 0.000033 df H 31.544557 21.374546 19.927087 -0.000073 -0.000211 0.000140 df H 28.312619 9.514163 17.902017 -0.000126 -0.000035 -0.000005 df H 26.578862 8.382250 20.576400 0.000193 0.000175 0.000014 df H 29.662577 9.750856 21.012883 0.000069 -0.000006 -0.000128 df H 28.084290 6.340263 8.889071 0.000088 -0.000085 -0.000111 df H 30.036769 8.192285 6.829501 -0.000090 -0.000020 0.000043 df H 26.658463 8.567001 6.755963 -0.000182 0.000002 0.000110 df H 31.654862 21.680255 6.088716 -0.000165 -0.000039 -0.000143 df H 33.076236 18.646789 5.500914 0.000003 0.000063 0.000036 df H 32.258663 19.570318 8.667669 0.000144 -0.000347 -0.000135 df H 20.359826 13.294571 1.202876 -0.000028 0.000118 -0.000167 df H 20.036116 16.530496 2.166195 -0.000108 0.000081 0.000193 df H 18.062322 14.145442 3.555842 -0.000207 -0.000255 -0.000032 df H 21.853568 3.806310 5.880743 -0.000158 -0.000080 -0.000067 df H 21.526575 2.254679 8.883386 -0.000049 0.000197 0.000132 df H 24.017605 4.508765 8.396509 -0.000032 0.000053 -0.000273 df H 20.836678 3.643393 20.703223 0.000189 0.000053 0.000052 df H 21.607140 2.212553 17.723062 0.000006 0.000171 -0.000055 df H 18.562086 3.638277 18.184227 -0.000059 0.000041 0.000135 df H 21.094503 14.786653 22.916044 0.000086 0.000276 0.000024 df H 19.408070 12.871523 25.157833 -0.000015 0.000087 0.000010 df H 18.384706 16.042039 24.540538 -0.000024 0.000193 0.000102 df binding energy -20.8626488Ha -567.70180eV -13091.771kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.3041580Ha Electrostatic = -1.8323793Ha Exchange-correlation = 7.3660335Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3980673Ha ===================== Total DFT-D energy = -18979.0450589Ha Total Energy Binding E Time Iter Ef -18979.045059Ha -20.8626488Ha 5.2m 15 Df binding energy extrapolated to T=0K -20.8626488 Ha -567.70180 eV Evaluating last optimization step: Predicted energy change = -0.000231 Ha Actual energy change = -0.000300 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.898914 11.206681 9.364088 2 S 7.868674 12.328806 11.256506 3 Au 8.406498 9.829314 4.638056 4 S 6.913801 9.670195 2.734015 5 Au 9.526059 12.889954 7.003737 6 Au 11.385799 13.567424 8.979860 7 Au 7.557517 12.935622 5.017454 8 Au 7.724390 8.137877 6.989551 9 Au 6.208386 9.391717 8.966279 10 Au 8.692377 6.416166 5.015698 11 Au 12.324838 11.876323 7.017037 12 Au 14.726897 10.878031 7.773681 13 Au 11.812517 14.406900 6.236511 14 Au 13.799106 10.632870 5.046346 15 Au 7.203545 11.049973 6.993386 16 S 5.247024 8.100003 10.769453 17 S 15.117907 9.705421 3.243339 18 Au 12.755323 8.959883 7.025584 19 Au 11.570239 10.340499 9.374020 20 S 13.036592 10.665729 11.273786 21 Au 10.677237 11.485801 4.649819 22 S 11.307222 12.862476 2.754167 23 Au 12.396426 7.020240 9.004199 24 S 11.241945 16.599618 5.439398 25 S 10.729309 15.043062 10.779575 26 Au 10.480836 7.053816 7.011587 27 S 13.991437 6.841219 10.812839 28 Au 12.938182 6.232783 6.268876 29 S 15.136941 5.594060 5.537085 30 S 16.776734 9.888241 8.542250 31 Au 8.405622 5.479631 7.740400 32 S 6.510431 4.192346 8.477879 33 S 7.221045 5.785494 3.204429 34 S 7.675103 14.514334 3.188245 35 Au 9.479953 8.455493 9.367418 36 S 9.020621 6.989029 11.245033 37 Au 10.976839 8.691410 4.654741 38 S 11.862237 7.480679 2.752691 39 Au 6.874775 13.633230 7.733959 40 Au 5.261219 9.343451 6.234757 41 S 3.608264 7.764134 5.479043 42 S 6.706130 15.907192 8.491071 43 Au 5.868950 6.153356 9.609124 44 Au 5.426818 6.770098 4.360327 45 Au 8.726803 15.479079 9.622922 46 Au 9.445995 15.558265 4.331046 47 Au 15.382628 8.357983 9.668322 48 Au 15.120902 7.657363 4.401177 49 Au 11.255443 5.456783 3.799303 50 S 10.504720 3.430313 4.748775 51 Au 11.029111 3.754393 7.025666 52 Au 10.275684 5.295068 10.189186 53 S 11.624347 3.567980 9.300035 54 Au 13.390897 13.283014 3.762915 55 S 15.489005 13.752061 4.737096 56 Au 14.899362 13.990225 7.005240 57 Au 13.934626 12.578422 10.229519 58 S 14.737560 14.585915 9.279047 59 Au 5.436443 11.183819 3.769031 60 S 4.022333 12.832405 4.696507 61 Au 4.089117 12.229932 6.974483 62 Au 5.779456 12.049359 10.206481 63 S 3.631561 11.824411 9.250087 64 Au 10.002319 9.999438 7.007178 65 C 2.610278 8.543779 4.147416 66 C 7.015809 3.973918 3.437917 67 C 3.437446 8.268542 10.490927 68 C 7.064069 3.047076 9.803802 69 C 2.647053 13.268900 9.806462 70 C 2.309212 12.425598 4.169137 71 C 7.759735 10.699553 1.465053 72 C 7.864042 11.029179 12.561555 73 C 5.439864 16.000994 9.818805 74 C 11.771872 16.531685 10.504639 75 C 12.398377 17.064384 4.088972 76 C 6.222124 15.605843 3.472129 77 C 11.709679 11.629138 1.448655 78 C 15.957764 15.441292 4.191399 79 C 16.487728 14.762638 9.813132 80 C 11.910613 11.360701 12.550800 81 C 17.477123 10.947723 9.870886 82 C 14.769011 5.198325 10.535353 83 C 14.975741 4.330554 4.213092 84 C 16.786134 10.420822 3.530789 85 C 10.554072 7.703847 1.478755 86 C 11.676008 2.125870 4.198175 87 C 10.886419 1.985310 9.868703 88 C 10.177588 7.589542 12.545504 89 H 2.161032 7.748912 3.538645 90 H 3.226478 9.200314 3.520550 91 H 1.816109 9.124413 4.633895 92 H 6.819449 3.727324 4.487270 93 H 7.949228 3.496318 3.116127 94 H 6.180882 3.642324 2.807700 95 H 2.928360 7.519643 11.111149 96 H 3.180943 8.125347 9.435360 97 H 3.151276 9.280275 10.804110 98 H 7.557416 2.196809 9.315407 99 H 6.177982 2.694646 10.347344 100 H 7.757531 3.541570 10.494315 101 H 2.598745 13.238563 10.901928 102 H 1.639214 13.156622 9.386700 103 H 3.087849 14.212526 9.473581 104 H 1.996362 11.444679 4.537514 105 H 2.281602 12.443796 3.072902 106 H 1.649208 13.203881 4.573014 107 H 7.075510 10.835025 0.617749 108 H 8.646429 10.141989 1.141248 109 H 8.055064 11.674205 1.870438 110 H 8.872841 10.997738 12.990966 111 H 7.597381 10.051008 12.145541 112 H 7.142250 11.319548 13.335190 113 H 5.509722 15.143415 10.498630 114 H 4.457117 16.020300 9.332133 115 H 5.592737 16.936750 10.372263 116 H 11.772759 16.828358 9.449934 117 H 12.792824 16.279352 10.816046 118 H 11.375421 17.345017 11.126285 119 H 11.945757 17.885703 3.518462 120 H 12.601071 16.213265 3.428501 121 H 13.328590 17.411063 4.556236 122 H 5.325720 15.041813 3.188700 123 H 6.334790 16.490375 2.831615 124 H 6.152877 15.905891 4.523292 125 H 12.296191 12.131342 0.669015 126 H 10.757500 11.284042 1.027482 127 H 12.275663 10.783877 1.856277 128 H 16.013311 15.435356 3.095897 129 H 16.948025 15.655481 4.614223 130 H 15.236794 16.191882 4.527802 131 H 16.864296 15.700289 9.384218 132 H 17.099726 13.923651 9.470163 133 H 16.503118 14.817448 10.908593 134 H 11.261348 10.542170 12.883438 135 H 11.306380 12.183225 12.150830 136 H 12.520054 11.715526 13.391898 137 H 17.981736 11.792530 9.385051 138 H 18.211418 10.353640 10.430803 139 H 16.692661 11.310923 10.544961 140 H 14.982393 5.034678 9.473340 141 H 14.064928 4.435696 10.888562 142 H 15.696760 5.159931 11.119539 143 H 14.861566 3.355123 4.703894 144 H 15.894773 4.335170 3.614016 145 H 14.107051 4.533462 3.575101 146 H 16.751032 11.472697 3.222010 147 H 17.503190 9.867456 2.910959 148 H 17.070549 10.356166 4.586733 149 H 10.773956 7.035184 0.636535 150 H 10.602656 8.747562 1.146301 151 H 9.558169 7.485445 1.881671 152 H 11.564410 2.014212 3.111955 153 H 11.391373 1.193125 4.700885 154 H 12.709569 2.385936 4.443241 155 H 11.026295 1.928000 10.955674 156 H 11.434006 1.170833 9.378641 157 H 9.822633 1.925293 9.622678 158 H 11.162730 7.824760 12.126648 159 H 10.270309 6.811317 13.312952 160 H 9.728767 8.489081 12.986294 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000168 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.106551 Norm of Displacement of Cartesian Coordinates: 0.314622 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 11 -18979.0450589 -0.0002999 0.001301 0.051500 Step 11 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.299904E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.130068E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.514998E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.646501Ha -20.4640912Ha 1.53E-02 5.2m 1 Ef -18978.639594Ha -20.4571836Ha 1.19E-02 5.3m 2 Ef -18978.647793Ha -20.4653834Ha 2.45E-03 5.3m 3 Ef -18978.647167Ha -20.4647566Ha 1.17E-03 5.3m 4 Ef -18978.647078Ha -20.4646675Ha 8.11E-04 5.3m 5 Ef -18978.647039Ha -20.4646289Ha 5.13E-04 5.3m 6 Ef -18978.647044Ha -20.4646338Ha 9.05E-05 5.4m 7 Ef -18978.647065Ha -20.4646545Ha 3.96E-05 5.4m 8 Ef -18978.647070Ha -20.4646598Ha 1.91E-05 5.4m 9 Ef -18978.647071Ha -20.4646613Ha 1.12E-05 5.4m 10 Ef -18978.647072Ha -20.4646620Ha 6.52E-06 5.4m 11 Ef -18978.647073Ha -20.4646626Ha 2.57E-06 5.5m 12 Ef -18978.647073Ha -20.4646628Ha 1.36E-06 5.5m 13 Ef -18978.647073Ha -20.4646630Ha 8.29E-07 5.5m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16419Ha -4.468eV Energy of Lowest Unoccupied Molecular Orbital: -0.11333Ha -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 16.820308 21.190355 17.694880 -0.001416 -0.002061 -0.000205 df S 14.881470 23.315281 21.272979 0.001238 0.002575 -0.000488 df Au 15.882083 18.566405 8.765803 0.000466 0.002033 0.000606 df S 13.062579 18.258634 5.166853 0.000803 -0.001134 0.000008 df Au 18.001485 24.356412 13.234179 -0.000050 0.000047 0.000200 df Au 21.512763 25.638358 16.972052 0.001885 0.002246 0.001179 df Au 14.284662 24.442912 9.476935 -0.002145 0.000878 -0.000658 df Au 14.600785 15.378955 13.208664 0.000079 -0.000072 0.000349 df Au 11.738066 17.740190 16.949769 -0.002845 0.000182 0.001321 df Au 16.427598 12.129599 9.474031 -0.000012 -0.003177 -0.001302 df Au 23.288538 22.439636 13.262726 -0.000700 0.000271 -0.000594 df Au 27.829364 20.551712 14.687014 -0.002532 -0.000678 0.002599 df Au 22.316519 27.222066 11.788624 -0.000855 -0.003360 -0.002244 df Au 26.072379 20.087477 9.534009 0.002767 0.001848 -0.000862 df Au 13.616220 20.879767 13.218213 -0.000311 -0.000442 -0.001066 df S 9.923166 15.305109 20.358044 -0.000846 -0.000336 -0.000121 df S 28.560278 18.344405 6.122775 0.000728 -0.000279 -0.000013 df Au 24.101051 16.933393 13.279073 -0.000131 -0.000175 -0.000179 df Au 21.870407 19.532899 17.715283 -0.000747 0.002415 -0.000627 df S 24.643574 20.139627 21.303457 -0.000592 -0.001366 0.000103 df Au 20.171393 21.711872 8.789021 0.002070 -0.001324 0.000169 df S 21.356732 24.316551 5.205457 -0.002145 0.001515 0.001032 df Au 23.430492 13.270054 17.020908 0.001094 -0.002484 0.001962 df S 21.226564 31.359030 10.275308 -0.000570 0.000463 0.000190 df S 20.279225 28.425942 20.372943 0.000267 0.000705 -0.000036 df Au 19.807297 13.335603 13.253201 0.000569 -0.000166 -0.001205 df S 26.438751 12.923601 20.438934 0.000222 -0.000440 -0.000364 df Au 24.453079 11.783594 11.847760 -0.002554 0.002980 -0.002692 df S 28.610829 10.586984 10.454857 0.000606 0.000244 0.000526 df S 31.694508 18.668233 16.146488 0.000547 -0.000422 -0.000346 df Au 15.886739 10.356152 14.625609 0.001073 0.002825 0.002922 df S 12.300173 7.930499 16.025419 -0.000882 -0.000043 -0.000335 df S 13.651024 10.940366 6.050850 -0.000596 -0.000535 0.000060 df S 14.502648 27.418670 6.016517 -0.000276 0.000399 0.000033 df Au 17.901562 15.980272 17.703974 0.002578 -0.000447 -0.000385 df S 17.023685 13.211668 21.253258 -0.002297 0.000873 0.000236 df Au 20.753480 16.425221 8.799116 -0.002601 -0.001199 0.000340 df S 22.428526 14.147981 5.196835 0.000994 0.001306 0.000187 df Au 12.995676 25.763751 14.612512 0.001457 -0.001652 0.002374 df Au 9.946197 17.650989 11.785159 0.003728 0.000835 -0.002337 df S 6.828273 14.658614 10.351516 -0.000115 -0.000373 0.000336 df S 12.688810 30.060262 16.047909 0.000154 0.000524 -0.000448 df Au 11.089596 11.633442 18.158180 0.000634 0.000339 -0.000219 df Au 10.266444 12.786989 8.244814 0.000605 0.000724 0.000172 df Au 16.504912 29.252418 18.181239 -0.000086 -0.000459 -0.000159 df Au 17.837465 29.392010 8.184260 0.000204 -0.000412 0.000086 df Au 29.063207 15.779872 18.270664 -0.000242 0.000353 -0.000078 df Au 28.576893 14.483456 8.315093 -0.000882 0.000092 0.000232 df Au 21.278271 10.324330 7.171710 0.000704 -0.000482 -0.000922 df S 19.864391 6.497187 8.966467 -0.000660 0.000014 0.000038 df Au 20.840914 7.100034 13.271980 0.000243 0.000182 -0.000212 df Au 19.405514 10.015286 19.266732 0.000015 0.000170 0.000268 df S 21.949873 6.759222 17.572712 0.000339 -0.000841 0.000242 df Au 25.292060 25.103558 7.113125 0.001555 -0.002320 -0.002701 df S 29.253505 25.986883 8.950172 -0.000390 0.001479 0.001065 df Au 28.153442 26.437099 13.239080 0.000024 -0.000520 0.000113 df Au 26.329091 23.761306 19.337594 0.001046 -0.000062 0.001258 df S 27.846750 27.547562 17.539060 -0.000326 0.000842 -0.000517 df Au 10.278020 21.126400 7.117508 -0.000899 -0.000445 -0.001212 df S 7.608087 24.236158 8.871841 -0.000134 0.000955 0.000452 df Au 7.735097 23.109315 13.178950 0.000344 -0.000618 -0.000089 df Au 10.940067 22.777394 19.284816 -0.000230 -0.003180 0.001790 df S 6.884107 22.346336 17.482144 -0.000463 0.001945 -0.000650 df Au 18.901546 18.897420 13.243282 -0.000221 0.000448 -0.000056 df C 4.949596 16.135385 7.833147 0.000215 -0.000065 0.000023 df C 13.276701 7.515987 6.475017 0.000354 0.000042 0.000087 df C 6.504359 15.639111 19.853663 0.000138 0.000231 -0.000105 df C 13.344908 5.765198 18.528543 0.000380 0.000042 -0.000450 df C 5.023020 25.073842 18.533533 0.000225 -0.000656 0.000287 df C 4.372092 23.474548 7.876622 0.000289 0.000189 -0.000267 df C 14.659474 20.186256 2.757173 0.000219 -0.000543 0.000171 df C 14.875261 20.869775 23.746190 -0.000102 0.000372 0.000045 df C 10.296854 30.241674 18.555272 -0.000168 -0.000342 -0.000453 df C 22.263073 31.230237 19.877348 0.000238 -0.000425 -0.000081 df C 23.410539 32.243211 7.725921 0.000199 -0.000233 0.000471 df C 11.744872 29.467391 6.530627 -0.000346 -0.000379 0.000197 df C 22.107537 21.995323 2.730841 -0.000043 0.000060 0.000405 df C 30.141023 29.175496 7.914883 -0.000083 -0.000562 -0.000278 df C 31.151167 27.887465 18.549775 -0.000258 0.000065 0.000255 df C 22.522461 21.434030 23.728917 0.000178 -0.000543 -0.000271 df C 33.021226 20.673906 18.650747 -0.000227 0.000241 -0.000460 df C 27.892974 9.810715 19.934982 0.000060 -0.000268 0.000240 df C 28.302721 8.202612 7.951161 0.000186 0.000226 0.000104 df C 31.707195 19.705172 6.660571 -0.000308 0.000462 0.000088 df C 19.963225 14.572273 2.786079 0.000367 0.000346 0.000337 df C 22.069551 4.026908 7.926046 -0.000428 -0.000132 0.000198 df C 20.564012 3.766343 18.645666 0.000400 0.000035 0.000182 df C 19.189968 14.358635 23.721546 0.000358 -0.000695 -0.000071 df H 4.099139 14.635778 6.680296 -0.000014 0.000040 0.000076 df H 6.117508 17.374660 6.650850 -0.000055 0.000101 0.000105 df H 3.449458 17.234985 8.750659 -0.000115 -0.000003 -0.000042 df H 12.921270 7.033855 8.457176 -0.000301 -0.000043 -0.000048 df H 15.039255 6.622565 5.849385 -0.000016 0.000155 -0.000056 df H 11.693551 6.891242 5.289967 -0.000021 -0.000094 -0.000022 df H 5.544408 14.223405 21.026993 -0.000084 0.000027 0.000055 df H 6.007647 15.374396 17.860859 -0.000034 -0.000107 0.000011 df H 5.973157 17.550630 20.454748 0.000060 -0.000046 0.000174 df H 14.263065 4.150569 17.604822 -0.000042 0.000006 -0.000002 df H 11.670825 5.110594 19.563945 -0.000059 -0.000107 0.000016 df H 14.665149 6.693817 19.827811 -0.000309 0.000102 0.000243 df H 4.924155 25.012431 20.603384 0.000019 -0.000159 -0.000026 df H 3.121030 24.865786 17.732356 -0.000065 -0.000119 -0.000006 df H 5.859921 26.857466 17.911051 -0.000262 0.000028 -0.000209 df H 3.780888 21.617821 8.564911 -0.000227 0.000055 0.000205 df H 4.314912 23.520782 5.805181 0.000147 -0.000083 0.000032 df H 3.126737 24.941407 8.650546 0.000119 0.000130 -0.000025 df H 13.356065 20.453302 1.166262 0.000114 -0.000006 -0.000114 df H 16.319979 19.117255 2.131130 0.000114 0.000164 0.000228 df H 15.238996 22.024013 3.516519 -0.000250 0.000311 -0.000112 df H 16.782312 20.812245 24.555518 0.000077 -0.000166 -0.000024 df H 14.370095 19.018959 22.966046 0.000248 -0.000167 -0.000043 df H 13.513225 21.423588 25.208191 0.000033 -0.000055 -0.000038 df H 10.417933 28.616564 19.835443 0.000224 0.000183 0.000174 df H 8.440279 30.291444 17.634414 0.000069 0.000123 0.000031 df H 10.593753 32.004834 19.607840 -0.000038 0.000084 0.000049 df H 22.280284 31.796911 17.886140 -0.000167 0.000175 0.000050 df H 24.186537 30.747354 20.479065 -0.000090 -0.000010 0.000181 df H 21.509456 32.765950 21.050951 0.000037 0.000059 0.000054 df H 22.546209 33.785833 6.641512 0.000023 0.000074 -0.000031 df H 23.805786 30.634435 6.481630 -0.000222 0.000084 -0.000145 df H 25.162944 32.912637 8.609236 -0.000033 0.000065 -0.000022 df H 10.059364 28.394722 5.982667 0.000084 0.000010 -0.000099 df H 11.960686 31.138742 5.320530 -0.000012 0.000100 -0.000003 df H 11.595398 30.035874 8.515634 0.000232 0.000275 -0.000143 df H 23.212865 22.945059 1.255649 0.000007 0.000021 -0.000015 df H 20.306648 21.345970 1.936792 -0.000082 -0.000015 -0.000040 df H 23.178787 20.395234 3.493473 -0.000054 -0.000163 -0.000099 df H 30.253701 29.160965 5.844872 -0.000020 -0.000105 -0.000003 df H 32.008276 29.586087 8.720451 0.000116 -0.000103 -0.000045 df H 28.773731 30.592340 8.542964 0.000211 0.000141 0.000157 df H 31.863066 29.654419 17.729452 -0.000191 -0.000002 -0.000123 df H 32.307375 26.298226 17.910059 0.000128 0.000196 -0.000207 df H 31.180521 28.002582 20.619475 -0.000048 -0.000104 -0.000046 df H 21.306639 19.880429 24.362113 -0.000039 0.000019 -0.000083 df H 21.370405 22.985921 22.983320 -0.000009 0.000159 0.000034 df H 23.679209 22.107686 25.313437 -0.000065 0.000116 0.000075 df H 33.983492 22.262029 17.727237 0.000053 -0.000049 0.000028 df H 34.402646 19.550073 19.715750 0.000084 0.000020 0.000039 df H 31.541168 21.371798 19.921017 0.000016 -0.000231 0.000169 df H 28.306443 9.490539 17.931744 -0.000138 -0.000039 -0.000019 df H 26.550458 8.378894 20.600521 0.000084 0.000078 0.000052 df H 29.638696 9.733636 21.050213 0.000018 0.000036 -0.000102 df H 28.083199 6.359502 8.878274 0.000077 -0.000086 -0.000039 df H 30.040262 8.208870 6.819904 -0.000044 0.000002 -0.000004 df H 26.662870 8.588288 6.744152 -0.000093 -0.000045 0.000101 df H 31.638559 21.689894 6.067747 -0.000106 -0.000119 -0.000136 df H 33.065655 18.657325 5.494719 0.000035 0.000042 0.000013 df H 32.245275 19.594759 8.656799 0.000154 -0.000317 -0.000048 df H 20.373343 13.298710 1.201074 -0.000076 0.000069 -0.000129 df H 20.064860 16.540731 2.147853 -0.000136 0.000034 0.000167 df H 18.078682 14.170275 3.546378 -0.000115 -0.000299 -0.000094 df H 21.868842 3.824289 5.871592 -0.000115 -0.000099 -0.000044 df H 21.519072 2.262955 8.866773 -0.000043 0.000166 0.000165 df H 24.022930 4.506562 8.401240 -0.000021 0.000049 -0.000231 df H 20.821642 3.661831 20.700746 0.000166 0.000122 0.000018 df H 21.607413 2.229135 17.725768 -0.000007 0.000112 -0.000041 df H 18.555865 3.642573 18.174676 -0.000014 -0.000009 0.000155 df H 21.054949 14.804975 22.939201 0.000003 0.000293 -0.000014 df H 19.359703 12.892194 25.176744 -0.000056 0.000100 0.000012 df H 18.333206 16.058406 24.545199 0.000003 0.000155 0.000120 df binding energy -20.8628555Ha -567.70743eV -13091.901kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.2961894Ha Electrostatic = -1.8465988Ha Exchange-correlation = 7.3722028Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3981924Ha ===================== Total DFT-D energy = -18979.0452656Ha Total Energy Binding E Time Iter Ef -18979.045266Ha -20.8628555Ha 5.6m 15 Df binding energy extrapolated to T=0K -20.8628555 Ha -567.70743 eV Evaluating last optimization step: Predicted energy change = -0.000168 Ha Actual energy change = -0.000207 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.900924 11.213453 9.363727 2 S 7.874935 12.337916 11.257175 3 Au 8.404437 9.824918 4.638663 4 S 6.912419 9.662053 2.734181 5 Au 9.525975 12.888858 7.003226 6 Au 11.384064 13.567235 8.981223 7 Au 7.559118 12.934632 5.014978 8 Au 7.726403 8.138193 6.989724 9 Au 6.211517 9.387705 8.969431 10 Au 8.693111 6.418708 5.013441 11 Au 12.323764 11.874544 7.018332 12 Au 14.726665 10.875498 7.772033 13 Au 11.809393 14.405297 6.238271 14 Au 13.796909 10.629835 5.045180 15 Au 7.205393 11.049097 6.994777 16 S 5.251113 8.099115 10.773013 17 S 15.113448 9.707441 3.240033 18 Au 12.753727 8.960766 7.026983 19 Au 11.573321 10.336365 9.374524 20 S 13.040818 10.657431 11.273304 21 Au 10.674241 11.489428 4.650950 22 S 11.301496 12.867765 2.754609 23 Au 12.398882 7.022210 9.007077 24 S 11.232614 16.594484 5.437459 25 S 10.731304 15.042361 10.780897 26 Au 10.481570 7.056897 7.013292 27 S 13.990784 6.838875 10.815818 28 Au 12.940012 6.235610 6.269565 29 S 15.140199 5.602391 5.532472 30 S 16.772011 9.878803 8.544354 31 Au 8.406900 5.480240 7.739539 32 S 6.508971 4.196640 8.480287 33 S 7.223811 5.789392 3.201972 34 S 7.674471 14.509335 3.183803 35 Au 9.473098 8.456396 9.368540 36 S 9.008546 6.991314 11.246740 37 Au 10.982269 8.691853 4.656292 38 S 11.868665 7.486789 2.750047 39 Au 6.877015 13.633590 7.732608 40 Au 5.263301 9.340501 6.236438 41 S 3.613367 7.757004 5.477786 42 S 6.714629 15.907206 8.492188 43 Au 5.868362 6.156152 9.608895 44 Au 5.432768 6.766583 4.362968 45 Au 8.734023 15.479713 9.621098 46 Au 9.439180 15.553582 4.330924 47 Au 15.379587 8.350349 9.668419 48 Au 15.122241 7.664315 4.400158 49 Au 11.259976 5.463400 3.795105 50 S 10.511783 3.438163 4.744850 51 Au 11.028537 3.757176 7.023230 52 Au 10.268956 5.299861 10.195515 53 S 11.615373 3.576826 9.299079 54 Au 13.383982 13.284231 3.764104 55 S 15.480288 13.751666 4.736227 56 Au 14.898160 13.989910 7.005820 57 Au 13.932755 12.573942 10.233014 58 S 14.735865 14.577542 9.281271 59 Au 5.438894 11.179609 3.766423 60 S 4.026026 12.825222 4.694776 61 Au 4.093237 12.228923 6.974000 62 Au 5.789234 12.053278 10.205085 63 S 3.642912 11.825172 9.251152 64 Au 10.002267 10.000084 7.008043 65 C 2.619213 8.538478 4.145123 66 C 7.025728 3.977289 3.426431 67 C 3.441959 8.275861 10.506106 68 C 7.061821 3.050811 9.804883 69 C 2.658068 13.268506 9.807523 70 C 2.313612 12.422196 4.168129 71 C 7.757459 10.682107 1.459033 72 C 7.871649 11.043810 12.565942 73 C 5.448860 16.003205 9.819027 74 C 11.781111 16.526330 10.518639 75 C 12.388324 17.062373 4.088382 76 C 6.215119 15.593472 3.455859 77 C 11.698805 11.639424 1.445099 78 C 15.949943 15.439008 4.188375 79 C 16.484488 14.757411 9.816118 80 C 11.918373 11.342400 12.556802 81 C 17.474080 10.940160 9.869550 82 C 14.760326 5.191607 10.549138 83 C 14.977155 4.340635 4.207573 84 C 16.778725 10.427528 3.524622 85 C 10.564084 7.711315 1.474330 86 C 11.678703 2.130948 4.194283 87 C 10.882006 1.993063 9.866861 88 C 10.154894 7.598262 12.552901 89 H 2.169171 7.744920 3.535061 90 H 3.237246 9.194274 3.519478 91 H 1.825374 9.120361 4.630649 92 H 6.837642 3.722156 4.475345 93 H 7.958431 3.504510 3.095361 94 H 6.187961 3.646688 2.799330 95 H 2.933974 7.526702 11.127005 96 H 3.179110 8.135780 9.451560 97 H 3.160859 9.287393 10.824187 98 H 7.547689 2.196387 9.316071 99 H 6.175935 2.704410 10.352794 100 H 7.760463 3.542215 10.492426 101 H 2.605751 13.236009 10.902842 102 H 1.651578 13.158408 9.383559 103 H 3.100937 14.212359 9.478120 104 H 2.000760 11.439658 4.532356 105 H 2.283353 12.446662 3.071969 106 H 1.654598 13.198424 4.577672 107 H 7.067725 10.823421 0.617159 108 H 8.636161 10.116416 1.127746 109 H 8.064129 11.654606 1.860862 110 H 8.880817 11.013366 12.994220 111 H 7.604327 10.064400 12.153108 112 H 7.150891 11.336875 13.339600 113 H 5.512933 15.143233 10.496464 114 H 4.466403 16.029542 9.331730 115 H 5.605973 16.936229 10.376022 116 H 11.790218 16.826201 9.464938 117 H 12.798964 16.270799 10.837055 118 H 11.382314 17.338994 11.139684 119 H 11.930940 17.878693 3.514537 120 H 12.597479 16.211045 3.429931 121 H 13.315656 17.416617 4.555811 122 H 5.323186 15.025840 3.165891 123 H 6.329323 16.477912 2.815503 124 H 6.136021 15.894300 4.506280 125 H 12.283719 12.142002 0.664461 126 H 10.745815 11.295801 1.024906 127 H 12.265686 10.792693 1.848666 128 H 16.009569 15.431318 3.092973 129 H 16.938050 15.656283 4.614664 130 H 15.226403 16.188769 4.520742 131 H 16.861208 15.692443 9.382022 132 H 17.096326 13.916422 9.477595 133 H 16.500021 14.818328 10.911356 134 H 11.274988 10.520270 12.891875 135 H 11.308732 12.163626 12.162249 136 H 12.530498 11.698884 13.395294 137 H 17.983290 11.780558 9.380850 138 H 18.205096 10.345453 10.433125 139 H 16.690867 11.309468 10.541748 140 H 14.979125 5.022177 9.489070 141 H 14.049897 4.433920 10.901326 142 H 15.684122 5.150818 11.139293 143 H 14.860989 3.365303 4.698180 144 H 15.896622 4.343947 3.608938 145 H 14.109383 4.544726 3.568852 146 H 16.742404 11.477798 3.210913 147 H 17.497591 9.873031 2.907680 148 H 17.063465 10.369100 4.580981 149 H 10.781109 7.037375 0.635581 150 H 10.617867 8.752978 1.136595 151 H 9.566826 7.498587 1.876662 152 H 11.572493 2.023727 3.107113 153 H 11.387403 1.197504 4.692094 154 H 12.712387 2.384770 4.445745 155 H 11.018339 1.937758 10.954363 156 H 11.434150 1.179607 9.380072 157 H 9.819341 1.927567 9.617625 158 H 11.141799 7.834455 12.138902 159 H 10.244713 6.822255 13.322959 160 H 9.701515 8.497742 12.988760 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000118 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.093894 Norm of Displacement of Cartesian Coordinates: 0.248562 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 12 -18979.0452656 -0.0002067 0.000833 0.048998 Step 12 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.206726E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.832810E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.489981E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.646679Ha -20.4642688Ha 1.53E-02 5.7m 1 Ef -18978.639663Ha -20.4572531Ha 1.19E-02 5.7m 2 Ef -18978.647887Ha -20.4654769Ha 2.46E-03 5.7m 3 Ef -18978.647245Ha -20.4648353Ha 1.18E-03 5.7m 4 Ef -18978.647156Ha -20.4647456Ha 8.22E-04 5.7m 5 Ef -18978.647116Ha -20.4647056Ha 5.25E-04 5.8m 6 Ef -18978.647119Ha -20.4647086Ha 9.04E-05 5.8m 7 Ef -18978.647139Ha -20.4647290Ha 3.94E-05 5.8m 8 Ef -18978.647144Ha -20.4647340Ha 1.88E-05 5.8m 9 Ef -18978.647146Ha -20.4647355Ha 1.11E-05 5.8m 10 Ef -18978.647146Ha -20.4647362Ha 6.62E-06 5.9m 11 Ef -18978.647147Ha -20.4647371Ha 2.46E-06 5.9m 12 Ef -18978.647147Ha -20.4647374Ha 1.20E-06 5.9m 13 Ef -18978.647148Ha -20.4647376Ha 7.19E-07 5.9m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16410Ha -4.465eV Energy of Lowest Unoccupied Molecular Orbital: -0.11329Ha -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 16.820924 21.199346 17.696613 -0.001789 -0.001722 -0.000240 df S 14.886541 23.327749 21.274161 0.001034 0.002334 -0.000488 df Au 15.877936 18.561686 8.767055 0.000017 0.001980 0.000528 df S 13.056715 18.249886 5.170427 0.000759 -0.000817 0.000051 df Au 18.001023 24.355173 13.234339 0.000032 0.000036 0.000172 df Au 21.510598 25.638750 16.974680 0.001777 0.002438 0.001266 df Au 14.286249 24.442960 9.474322 -0.002119 0.001150 -0.000918 df Au 14.601733 15.379793 13.211238 0.000085 -0.000002 0.000366 df Au 11.741364 17.737031 16.956448 -0.002943 -0.000078 0.001633 df Au 16.426847 12.132362 9.474127 -0.000282 -0.003248 -0.001524 df Au 23.286384 22.436044 13.266289 -0.000778 0.000147 -0.000570 df Au 27.829438 20.547191 14.682619 -0.002597 -0.000688 0.002507 df Au 22.310982 27.218673 11.792885 -0.001006 -0.003343 -0.002187 df Au 26.068417 20.082513 9.534750 0.002945 0.001659 -0.000888 df Au 13.618411 20.880562 13.222237 -0.000055 -0.000380 -0.000938 df S 9.927111 15.307454 20.365148 -0.000902 -0.000656 -0.000546 df S 28.553702 18.352498 6.118513 0.000462 -0.000496 0.000236 df Au 24.097678 16.933670 13.283517 -0.000145 -0.000054 -0.000178 df Au 21.872889 19.527760 17.718823 -0.000243 0.002462 -0.000607 df S 24.651730 20.130549 21.301062 -0.000603 -0.001123 -0.000041 df Au 20.167622 21.715539 8.791132 0.002181 -0.000982 0.000216 df S 21.350921 24.321838 5.206671 -0.001795 0.001358 0.001015 df Au 23.432651 13.270798 17.026805 0.001303 -0.002416 0.002180 df S 21.214038 31.351445 10.276376 -0.000847 0.000167 -0.000074 df S 20.286100 28.426813 20.375314 -0.000034 0.000967 -0.000494 df Au 19.806240 13.340232 13.258707 0.000492 -0.000001 -0.001165 df S 26.437777 12.916601 20.443929 0.000679 -0.000321 -0.000809 df Au 24.452817 11.786651 11.849213 -0.002654 0.002946 -0.002665 df S 28.611696 10.600389 10.444061 0.000693 0.000435 0.000331 df S 31.685500 18.650259 16.148177 0.000323 -0.000745 -0.000045 df Au 15.887465 10.355250 14.625091 0.001178 0.002785 0.002975 df S 12.295725 7.939237 16.032385 -0.001029 0.000177 -0.000001 df S 13.657392 10.941660 6.048932 -0.000743 -0.000384 0.000326 df S 14.503532 27.413278 6.011576 -0.000113 0.000703 0.000368 df Au 17.891157 15.982060 17.708717 0.002425 -0.000770 -0.000337 df S 17.006442 13.212808 21.255787 -0.001868 0.000641 0.000196 df Au 20.758489 16.424080 8.802398 -0.002316 -0.001528 0.000419 df S 22.434971 14.150879 5.197044 0.000843 0.001174 0.000140 df Au 12.997515 25.767034 14.610622 0.001427 -0.001624 0.002451 df Au 9.948680 17.648508 11.789065 0.003761 0.000887 -0.002361 df S 6.837569 14.648199 10.348478 -0.000004 -0.000525 0.000145 df S 12.704867 30.062316 16.052867 0.000415 0.000462 -0.000206 df Au 11.087506 11.639987 18.162067 0.000641 0.000418 -0.000260 df Au 10.269805 12.768766 8.246663 0.000542 0.000391 0.000154 df Au 16.518442 29.254818 18.181905 -0.000001 -0.000524 -0.000171 df Au 17.827647 29.386194 8.188569 0.000272 -0.000501 0.000178 df Au 29.057783 15.765898 18.272262 -0.000389 0.000241 -0.000106 df Au 28.589155 14.495505 8.309290 -0.000428 0.000243 0.000185 df Au 21.281603 10.328393 7.168886 0.000639 -0.000662 -0.000971 df S 19.872970 6.503604 8.964111 -0.000310 0.000346 0.000162 df Au 20.838743 7.101011 13.270281 0.000136 -0.000084 -0.000097 df Au 19.393580 10.022465 19.272731 -0.000022 -0.000033 0.000243 df S 21.936693 6.774867 17.571787 0.000023 -0.000458 0.000187 df Au 25.283637 25.103541 7.116171 0.001694 -0.002254 -0.002591 df S 29.241879 25.988530 8.947857 -0.000898 0.001484 0.000997 df Au 28.155379 26.440060 13.238352 0.000122 -0.000356 0.000058 df Au 26.329304 23.755347 19.339562 0.001146 0.000207 0.001319 df S 27.845675 27.535592 17.540375 -0.000411 0.000264 -0.000519 df Au 10.280595 21.124426 7.117208 -0.001122 -0.000267 -0.001241 df S 7.615137 24.229640 8.873594 0.000004 0.000473 0.000417 df Au 7.733955 23.112444 13.181736 0.000153 -0.000474 -0.000074 df Au 10.951170 22.782109 19.282321 -0.000262 -0.003170 0.001737 df S 6.897246 22.347603 17.485969 -0.000021 0.001956 -0.000545 df Au 18.900235 18.898271 13.246356 -0.000189 0.000483 -0.000012 df C 4.969200 16.126321 7.823705 0.000305 0.000001 0.000104 df C 13.292855 7.516640 6.464073 0.000147 0.000383 0.000106 df C 6.509292 15.648419 19.868909 0.000321 0.000330 0.000097 df C 13.341445 5.775456 18.535449 0.000321 0.000126 -0.000472 df C 5.039039 25.075302 18.541550 0.000253 -0.000589 0.000139 df C 4.383475 23.466753 7.871241 0.000593 0.000108 -0.000169 df C 14.652494 20.163007 2.750430 0.000147 -0.000533 0.000257 df C 14.877349 20.888019 23.751105 0.000016 0.000420 -0.000075 df C 10.314705 30.244510 18.561026 0.000061 -0.000207 -0.000416 df C 22.276650 31.225464 19.884490 0.000177 -0.000583 0.000118 df C 23.394863 32.238762 7.725773 0.000093 -0.000145 0.000514 df C 11.737155 29.451345 6.511743 -0.000210 -0.000488 -0.000015 df C 22.097375 22.004706 2.729066 -0.000278 0.000354 0.000415 df C 30.125070 29.175581 7.905941 -0.000062 -0.000607 -0.000158 df C 31.146261 27.874048 18.561434 -0.000368 0.000114 0.000146 df C 22.538653 21.416889 23.736539 0.000196 -0.000643 -0.000353 df C 33.016238 20.659128 18.647148 -0.000284 0.000152 -0.000402 df C 27.884981 9.801446 19.946421 0.000027 0.000037 0.000223 df C 28.299010 8.223061 7.934356 -0.000018 0.000287 0.000065 df C 31.696374 19.720065 6.657804 -0.000552 0.000155 0.000046 df C 19.977819 14.575140 2.779292 0.000398 0.000318 0.000338 df C 22.075789 4.035455 7.916334 -0.000504 0.000023 0.000078 df C 20.556962 3.778906 18.640256 0.000325 0.000301 -0.000054 df C 19.151757 14.372643 23.734789 0.000129 -0.000290 0.000004 df H 4.116024 14.628396 6.670298 -0.000007 0.000021 -0.000020 df H 6.143715 17.359602 6.641697 -0.000066 0.000036 0.000096 df H 3.471506 17.232466 8.737084 -0.000059 -0.000015 -0.000022 df H 12.949412 7.026961 8.446579 -0.000127 -0.000076 -0.000016 df H 15.054013 6.626951 5.828563 0.000004 0.000060 -0.000013 df H 11.706051 6.892620 5.283595 0.000005 -0.000028 -0.000073 df H 5.550174 14.231817 21.041719 -0.000018 0.000000 0.000031 df H 6.009360 15.386272 17.876454 0.000022 -0.000106 -0.000026 df H 5.980332 17.559786 20.472181 0.000004 -0.000050 0.000123 df H 14.246852 4.153597 17.611556 -0.000008 0.000009 -0.000022 df H 11.669437 5.132099 19.581049 -0.000056 -0.000083 -0.000021 df H 14.673975 6.700222 19.824993 -0.000279 0.000079 0.000212 df H 4.935318 25.008251 20.611208 0.000019 -0.000120 0.000016 df H 3.138377 24.873842 17.735361 -0.000080 -0.000155 -0.000015 df H 5.883024 26.858054 17.927124 -0.000192 -0.000099 -0.000109 df H 3.798304 21.604201 8.547990 -0.000120 0.000136 0.000223 df H 4.327005 23.525278 5.799810 0.000093 -0.000027 -0.000032 df H 3.131898 24.924821 8.651757 0.000089 0.000129 -0.000090 df H 13.339061 20.442374 1.170033 0.000077 -0.000050 -0.000056 df H 16.297164 19.078037 2.109613 0.000103 0.000172 0.000194 df H 15.255408 21.994177 3.506358 -0.000188 0.000145 -0.000137 df H 16.783949 20.830358 24.560811 -0.000014 -0.000067 -0.000054 df H 14.368227 19.037184 22.973903 0.000189 -0.000102 -0.000086 df H 13.515940 21.446646 25.212062 0.000006 -0.000056 -0.000019 df H 10.426071 28.612798 19.833817 0.000106 0.000117 0.000130 df H 8.458324 30.305285 17.639595 0.000017 0.000052 0.000019 df H 10.618513 32.001823 19.621197 -0.000005 0.000050 0.000014 df H 22.300572 31.789067 17.892526 -0.000134 0.000057 0.000049 df H 24.198314 30.741463 20.490739 -0.000065 0.000076 0.000103 df H 21.521705 32.763406 21.054079 0.000009 -0.000005 0.000045 df H 22.523563 33.773950 6.636746 -0.000014 0.000020 -0.000030 df H 23.799342 30.628453 6.486012 -0.000135 0.000077 -0.000150 df H 25.143955 32.918108 8.608320 0.000008 0.000007 -0.000023 df H 10.057892 28.374076 5.953559 0.000056 0.000060 0.000002 df H 11.954567 31.124318 5.304516 0.000019 0.000013 -0.000036 df H 11.571789 30.015740 8.497058 0.000162 0.000201 -0.000042 df H 23.201616 22.952823 1.252129 -0.000004 -0.000114 -0.000052 df H 20.296480 21.354787 1.936213 0.000031 0.000022 -0.000062 df H 23.170082 20.405263 3.491163 -0.000017 -0.000086 -0.000005 df H 30.243775 29.155707 5.836069 -0.000017 -0.000060 -0.000059 df H 31.988197 29.595571 8.715874 0.000108 -0.000102 -0.000083 df H 28.749506 30.587622 8.525386 0.000201 -0.000032 0.000104 df H 31.867480 29.635725 17.738052 -0.000162 -0.000010 -0.000015 df H 32.299512 26.278020 17.933565 -0.000005 0.000114 -0.000174 df H 31.168108 27.998177 20.630970 0.000006 -0.000043 -0.000005 df H 21.330364 19.860280 24.376854 -0.000016 0.000035 -0.000009 df H 21.379549 22.966291 22.997054 0.000032 0.000119 0.000037 df H 23.702039 22.093091 25.314941 -0.000027 0.000098 -0.000003 df H 33.985929 22.239469 17.717862 0.000012 0.000003 -0.000010 df H 34.391565 19.534280 19.718648 0.000054 0.000018 0.000004 df H 31.537923 21.369830 19.912364 0.000085 -0.000171 0.000133 df H 28.307665 9.479658 17.945301 -0.000130 -0.000035 -0.000023 df H 26.535731 8.372339 20.605937 -0.000024 -0.000031 0.000098 df H 29.624976 9.720454 21.070405 0.000008 0.000076 -0.000072 df H 28.071962 6.379388 8.858279 0.000080 -0.000049 0.000038 df H 30.038806 8.226460 6.806154 -0.000001 0.000049 -0.000065 df H 26.663182 8.615750 6.724312 0.000009 -0.000079 0.000064 df H 31.627483 21.704157 6.062593 -0.000011 -0.000090 -0.000022 df H 33.059096 18.672789 5.496204 0.000050 0.000037 -0.000036 df H 32.231022 19.617223 8.655526 0.000105 -0.000158 0.000023 df H 20.385480 13.290094 1.203121 -0.000037 0.000059 -0.000062 df H 20.091161 16.539047 2.129272 -0.000178 0.000028 0.000153 df H 18.090154 14.186848 3.538063 -0.000001 -0.000241 -0.000113 df H 21.880299 3.845836 5.860270 -0.000147 -0.000101 -0.000004 df H 21.519677 2.265911 8.843842 -0.000016 0.000067 0.000149 df H 24.028605 4.507950 8.400971 -0.000044 0.000033 -0.000169 df H 20.805627 3.675439 20.696572 0.000162 0.000123 0.000012 df H 21.609548 2.243828 17.726811 0.000024 0.000022 0.000010 df H 18.551631 3.647103 18.160617 0.000079 -0.000025 0.000182 df H 21.020024 14.821013 22.962017 -0.000078 0.000196 -0.000045 df H 19.317463 12.909168 25.193651 -0.000048 0.000058 -0.000007 df H 18.284208 16.070733 24.549106 -0.000018 0.000035 0.000096 df binding energy -20.8630011Ha -567.71139eV -13091.992kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.3301805Ha Electrostatic = -1.8174462Ha Exchange-correlation = 7.3769668Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3982635Ha ===================== Total DFT-D energy = -18979.0454112Ha Total Energy Binding E Time Iter Ef -18979.045411Ha -20.8630011Ha 6.0m 15 Df binding energy extrapolated to T=0K -20.8630011 Ha -567.71139 eV Evaluating last optimization step: Predicted energy change = -0.000118 Ha Actual energy change = -0.000146 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.901250 11.218211 9.364644 2 S 7.877618 12.344513 11.257801 3 Au 8.402242 9.822421 4.639326 4 S 6.909316 9.657424 2.736072 5 Au 9.525731 12.888202 7.003311 6 Au 11.382918 13.567442 8.982614 7 Au 7.559957 12.934657 5.013595 8 Au 7.726905 8.138636 6.991086 9 Au 6.213262 9.386033 8.972966 10 Au 8.692713 6.420170 5.013492 11 Au 12.322623 11.872643 7.020218 12 Au 14.726705 10.873105 7.769707 13 Au 11.806463 14.403501 6.240526 14 Au 13.794812 10.627208 5.045572 15 Au 7.206553 11.049518 6.996906 16 S 5.253201 8.100356 10.776772 17 S 15.109969 9.711724 3.237778 18 Au 12.751942 8.960912 7.029335 19 Au 11.574634 10.333645 9.376397 20 S 13.045134 10.652628 11.272037 21 Au 10.672246 11.491368 4.652066 22 S 11.298421 12.870563 2.755252 23 Au 12.400025 7.022604 9.010197 24 S 11.225985 16.590470 5.438024 25 S 10.734942 15.042822 10.782152 26 Au 10.481011 7.059347 7.016205 27 S 13.990269 6.835171 10.818461 28 Au 12.939873 6.237227 6.270334 29 S 15.140657 5.609484 5.526759 30 S 16.767244 9.869292 8.545247 31 Au 8.407285 5.479762 7.739265 32 S 6.506617 4.201263 8.483973 33 S 7.227180 5.790077 3.200957 34 S 7.674938 14.506482 3.181189 35 Au 9.467592 8.457342 9.371050 36 S 8.999422 6.991917 11.248078 37 Au 10.984919 8.691249 4.658028 38 S 11.872076 7.488323 2.750157 39 Au 6.877989 13.635327 7.731608 40 Au 5.264615 9.339188 6.238505 41 S 3.618286 7.751493 5.476178 42 S 6.723126 15.908292 8.494811 43 Au 5.867255 6.159616 9.610952 44 Au 5.434547 6.756940 4.363946 45 Au 8.741183 15.480983 9.621450 46 Au 9.433985 15.550504 4.333204 47 Au 15.376716 8.342954 9.669265 48 Au 15.128729 7.670691 4.397087 49 Au 11.261739 5.465550 3.793611 50 S 10.516323 3.441559 4.743603 51 Au 11.027388 3.757693 7.022330 52 Au 10.262641 5.303660 10.198690 53 S 11.608398 3.585105 9.298589 54 Au 13.379525 13.284222 3.765716 55 S 15.474136 13.752538 4.735002 56 Au 14.899185 13.991477 7.005434 57 Au 13.932868 12.570788 10.234056 58 S 14.735296 14.571208 9.281967 59 Au 5.440257 11.178565 3.766264 60 S 4.029757 12.821773 4.695704 61 Au 4.092633 12.230579 6.975474 62 Au 5.795109 12.055773 10.203765 63 S 3.649865 11.825842 9.253176 64 Au 10.001574 10.000534 7.009670 65 C 2.629588 8.533682 4.140127 66 C 7.034276 3.977634 3.420640 67 C 3.444569 8.280787 10.514174 68 C 7.059989 3.056240 9.808537 69 C 2.666545 13.269278 9.811765 70 C 2.319635 12.418071 4.165281 71 C 7.753766 10.669804 1.455465 72 C 7.872754 11.053464 12.568543 73 C 5.458307 16.004705 9.822072 74 C 11.788296 16.523804 10.522419 75 C 12.380028 17.060018 4.088303 76 C 6.211035 15.584981 3.445866 77 C 11.693428 11.644389 1.444160 78 C 15.941500 15.439052 4.183644 79 C 16.481892 14.750311 9.822288 80 C 11.926942 11.333330 12.560836 81 C 17.471441 10.932340 9.867646 82 C 14.756096 5.186702 10.555191 83 C 14.975191 4.351456 4.198680 84 C 16.772999 10.435409 3.523158 85 C 10.571806 7.712832 1.470738 86 C 11.682004 2.135471 4.189143 87 C 10.878276 1.999711 9.863999 88 C 10.134673 7.605675 12.559909 89 H 2.178106 7.741014 3.529770 90 H 3.251114 9.186306 3.514635 91 H 1.837042 9.119028 4.623466 92 H 6.852534 3.718508 4.469737 93 H 7.966241 3.506831 3.084342 94 H 6.194576 3.647418 2.795958 95 H 2.937026 7.531153 11.134798 96 H 3.180016 8.142064 9.459812 97 H 3.164655 9.292239 10.833411 98 H 7.539109 2.197989 9.319634 99 H 6.175200 2.715790 10.361845 100 H 7.765133 3.545605 10.490935 101 H 2.611658 13.233797 10.906981 102 H 1.660758 13.162670 9.385149 103 H 3.113162 14.212670 9.486625 104 H 2.009976 11.432451 4.523402 105 H 2.289752 12.449041 3.069127 106 H 1.657329 13.189647 4.578312 107 H 7.058727 10.817638 0.619155 108 H 8.624088 10.095662 1.116359 109 H 8.072814 11.638817 1.855485 110 H 8.881683 11.022951 12.997022 111 H 7.603338 10.074044 12.157266 112 H 7.152327 11.349076 13.341649 113 H 5.517239 15.141240 10.495604 114 H 4.475952 16.036866 9.334472 115 H 5.619075 16.934636 10.383090 116 H 11.800955 16.822050 9.468317 117 H 12.805196 16.267682 10.843232 118 H 11.388796 17.337648 11.141339 119 H 11.918956 17.872405 3.512015 120 H 12.594069 16.207879 3.432250 121 H 13.305608 17.419513 4.555327 122 H 5.322407 15.014914 3.150488 123 H 6.326085 16.470280 2.807029 124 H 6.123527 15.883646 4.496450 125 H 12.277767 12.146111 0.662598 126 H 10.740435 11.300467 1.024600 127 H 12.261079 10.798000 1.847444 128 H 16.004317 15.428536 3.088314 129 H 16.927425 15.661302 4.612242 130 H 15.213583 16.186272 4.511440 131 H 16.863544 15.682550 9.386573 132 H 17.092166 13.905729 9.490034 133 H 16.493453 14.815997 10.917439 134 H 11.287542 10.509607 12.899676 135 H 11.313570 12.153238 12.169517 136 H 12.542579 11.691160 13.396090 137 H 17.984579 11.768620 9.375889 138 H 18.199232 10.337096 10.434659 139 H 16.689150 11.308427 10.537169 140 H 14.979771 5.016419 9.496244 141 H 14.042104 4.430451 10.904192 142 H 15.676862 5.143843 11.149978 143 H 14.855043 3.375827 4.687599 144 H 15.895852 4.353255 3.601661 145 H 14.109548 4.559259 3.558353 146 H 16.736543 11.485345 3.208186 147 H 17.494120 9.881215 2.908466 148 H 17.055922 10.380987 4.580307 149 H 10.787531 7.032815 0.636664 150 H 10.631785 8.752087 1.126762 151 H 9.572897 7.507357 1.872263 152 H 11.578555 2.035129 3.101121 153 H 11.387723 1.199068 4.679960 154 H 12.715390 2.385505 4.445602 155 H 11.009864 1.944959 10.952154 156 H 11.435280 1.187382 9.380624 157 H 9.817100 1.929964 9.610185 158 H 11.123318 7.842942 12.150976 159 H 10.222361 6.831237 13.331906 160 H 9.675586 8.504266 12.990827 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.858E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.086859 Norm of Displacement of Cartesian Coordinates: 0.192510 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 13 -18979.0454112 -0.0001456 0.000660 0.035229 Step 13 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.145610E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.660026E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.352289E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.646887Ha -20.4644772Ha 1.53E-02 6.1m 1 Ef -18978.639762Ha -20.4573523Ha 1.19E-02 6.1m 2 Ef -18978.648007Ha -20.4655965Ha 2.45E-03 6.1m 3 Ef -18978.647362Ha -20.4649521Ha 1.18E-03 6.2m 4 Ef -18978.647274Ha -20.4648639Ha 8.29E-04 6.2m 5 Ef -18978.647234Ha -20.4648236Ha 5.39E-04 6.2m 6 Ef -18978.647235Ha -20.4648246Ha 9.03E-05 6.2m 7 Ef -18978.647255Ha -20.4648446Ha 3.90E-05 6.2m 8 Ef -18978.647259Ha -20.4648492Ha 1.81E-05 6.3m 9 Ef -18978.647261Ha -20.4648506Ha 1.09E-05 6.3m 10 Ef -18978.647261Ha -20.4648514Ha 6.51E-06 6.3m 11 Ef -18978.647263Ha -20.4648526Ha 2.23E-06 6.3m 12 Ef -18978.647263Ha -20.4648530Ha 9.77E-07 6.3m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16407Ha -4.464eV Energy of Lowest Unoccupied Molecular Orbital: -0.11329Ha -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 16.819934 21.205635 17.700101 -0.002091 -0.001475 -0.000221 df S 14.887305 23.336979 21.275593 0.000958 0.002328 -0.000555 df Au 15.874408 18.559389 8.768212 -0.000324 0.001964 0.000384 df S 13.050084 18.245533 5.175197 0.000687 -0.000657 0.000214 df Au 18.000622 24.354305 13.235520 0.000110 0.000031 0.000130 df Au 21.509781 25.639975 16.977907 0.001732 0.002631 0.001349 df Au 14.286765 24.444413 9.473176 -0.002136 0.001351 -0.001119 df Au 14.601345 15.380900 13.214571 0.000063 0.000048 0.000360 df Au 11.741917 17.736664 16.962343 -0.003048 -0.000226 0.001891 df Au 16.425411 12.133203 9.476747 -0.000451 -0.003311 -0.001629 df Au 23.284922 22.432924 13.270731 -0.000794 0.000044 -0.000565 df Au 27.830690 20.543973 14.678505 -0.002638 -0.000673 0.002397 df Au 22.307025 27.215819 11.797526 -0.001150 -0.003339 -0.002132 df Au 26.065599 20.079133 9.537005 0.003030 0.001569 -0.000875 df Au 13.619829 20.882818 13.226682 0.000144 -0.000326 -0.000814 df S 9.926155 15.311990 20.371122 -0.000760 -0.000714 -0.000711 df S 28.549552 18.362769 6.115152 0.000019 -0.000477 0.000317 df Au 24.094640 16.933500 13.289005 -0.000146 0.000012 -0.000177 df Au 21.873515 19.524463 17.724363 0.000122 0.002492 -0.000525 df S 24.659075 20.125613 21.299484 -0.000473 -0.001061 -0.000315 df Au 20.165555 21.717481 8.793357 0.002272 -0.000739 0.000193 df S 21.348355 24.323700 5.207873 -0.001654 0.001415 0.001093 df Au 23.432947 13.269701 17.033036 0.001395 -0.002437 0.002345 df S 21.208110 31.347485 10.281201 -0.000984 -0.000036 -0.000084 df S 20.295041 28.429550 20.378587 -0.000265 0.000841 -0.000666 df Au 19.803689 13.343995 13.265579 0.000418 0.000100 -0.001100 df S 26.436695 12.907857 20.449160 0.000841 -0.000251 -0.000988 df Au 24.450158 11.788436 11.852097 -0.002758 0.002920 -0.002608 df S 28.608942 10.610618 10.435975 0.000665 0.000479 0.000390 df S 31.678738 18.635414 16.148848 0.000136 -0.000951 -0.000034 df Au 15.886995 10.352775 14.624062 0.001302 0.002730 0.002975 df S 12.290430 7.946387 16.037633 -0.001125 0.000334 0.000005 df S 13.664508 10.938356 6.048283 -0.000596 -0.000119 0.000442 df S 14.505935 27.411785 6.009161 -0.000003 0.000751 0.000471 df Au 17.883403 15.983618 17.714925 0.002332 -0.001028 -0.000270 df S 16.994131 13.210317 21.256913 -0.001481 0.000388 0.000160 df Au 20.760869 16.422277 8.805707 -0.002097 -0.001774 0.000421 df S 22.438952 14.148847 5.200649 0.000823 0.001090 0.000213 df Au 12.997171 25.771818 14.608470 0.001346 -0.001612 0.002480 df Au 9.950408 17.648288 11.793453 0.003840 0.000972 -0.002301 df S 6.845311 14.641293 10.346735 0.000027 -0.000531 0.000191 df S 12.718593 30.065871 16.058226 0.000639 0.000448 -0.000213 df Au 11.084377 11.645672 18.167464 0.000573 0.000431 -0.000223 df Au 10.268061 12.747150 8.245350 0.000333 -0.000057 0.000074 df Au 16.529760 29.257890 18.186329 0.000098 -0.000468 -0.000125 df Au 17.821899 29.384030 8.195703 0.000281 -0.000508 0.000242 df Au 29.053893 15.754937 18.276703 -0.000419 0.000097 -0.000059 df Au 28.603375 14.504787 8.301616 0.000095 0.000300 0.000059 df Au 21.282870 10.327343 7.170551 0.000658 -0.000866 -0.001013 df S 19.876873 6.504297 8.965503 -0.000196 0.000606 0.000327 df Au 20.836134 7.100592 13.271171 0.000025 -0.000227 0.000048 df Au 19.384560 10.026669 19.273188 -0.000048 -0.000136 0.000087 df S 21.928435 6.785011 17.572142 -0.000182 -0.000015 0.000130 df Au 25.279359 25.102188 7.119482 0.001808 -0.002269 -0.002509 df S 29.236030 25.991500 8.945903 -0.001230 0.001363 0.001016 df Au 28.158547 26.443109 13.236966 0.000163 -0.000243 0.000007 df Au 26.333102 23.750029 19.338274 0.001297 0.000353 0.001365 df S 27.846746 27.527508 17.540045 -0.000651 -0.000121 -0.000582 df Au 10.280991 21.125057 7.120067 -0.001346 -0.000165 -0.001297 df S 7.620173 24.228395 8.877647 0.000366 0.000189 0.000504 df Au 7.728736 23.117966 13.185940 -0.000021 -0.000351 -0.000064 df Au 10.956078 22.785600 19.279818 -0.000311 -0.003228 0.001687 df S 6.902244 22.349602 17.489939 0.000362 0.001802 -0.000545 df Au 18.898637 18.898968 13.250338 -0.000173 0.000503 0.000041 df C 4.983621 16.117555 7.815391 0.000246 0.000026 0.000103 df C 13.306422 7.512183 6.459221 -0.000112 0.000477 0.000078 df C 6.508876 15.651983 19.870527 0.000349 0.000260 0.000227 df C 13.337695 5.785579 18.543110 0.000142 0.000150 -0.000312 df C 5.047932 25.079381 18.550372 0.000132 -0.000364 -0.000033 df C 4.392460 23.459900 7.866408 0.000652 -0.000031 -0.000051 df C 14.645038 20.151655 2.749035 -0.000014 -0.000279 0.000226 df C 14.871890 20.898101 23.753385 0.000110 0.000254 -0.000181 df C 10.329907 30.246834 18.568501 0.000241 -0.000004 -0.000189 df C 22.285099 31.226874 19.876299 0.000027 -0.000461 0.000251 df C 23.383951 32.235209 7.725715 -0.000024 -0.000008 0.000342 df C 11.735403 29.444791 6.503671 0.000018 -0.000333 -0.000153 df C 22.095151 22.004665 2.731760 -0.000351 0.000411 0.000270 df C 30.111099 29.179843 7.899111 0.000006 -0.000450 -0.000035 df C 31.144647 27.861646 18.572250 -0.000324 0.000059 0.000010 df C 22.551815 21.414272 23.740100 0.000142 -0.000455 -0.000295 df C 33.013974 20.645935 18.644799 -0.000207 0.000028 -0.000186 df C 27.884339 9.795082 19.944754 -0.000015 0.000272 0.000156 df C 28.293069 8.239018 7.920555 -0.000136 0.000237 -0.000013 df C 31.690662 19.734963 6.655294 -0.000477 -0.000180 0.000018 df C 19.987558 14.571238 2.776117 0.000286 0.000163 0.000188 df C 22.082443 4.042244 7.908890 -0.000380 0.000141 -0.000019 df C 20.551467 3.785797 18.635350 0.000189 0.000395 -0.000219 df C 19.124127 14.377915 23.744424 -0.000099 0.000146 0.000062 df H 4.126798 14.619325 6.664921 0.000017 0.000016 -0.000109 df H 6.163560 17.343076 6.630411 -0.000040 0.000011 0.000047 df H 3.489571 17.231471 8.725038 -0.000001 -0.000025 0.000006 df H 12.971198 7.020569 8.442643 0.000039 -0.000044 0.000012 df H 15.066489 6.623378 5.818834 0.000024 -0.000054 0.000048 df H 11.717124 6.888197 5.282344 0.000045 0.000024 -0.000098 df H 5.549077 14.234509 21.041479 0.000027 -0.000018 -0.000010 df H 6.012510 15.389848 17.877186 0.000039 -0.000047 -0.000035 df H 5.976898 17.563487 20.470930 -0.000041 -0.000030 0.000016 df H 14.231778 4.156828 17.620165 0.000071 0.000041 -0.000019 df H 11.668544 5.153311 19.599560 -0.000035 -0.000078 -0.000077 df H 14.683415 6.708075 19.820693 -0.000186 0.000045 0.000138 df H 4.939861 25.005783 20.619767 0.000017 -0.000090 0.000045 df H 3.148366 24.885285 17.740033 -0.000072 -0.000204 0.000030 df H 5.900190 26.860935 17.944747 -0.000109 -0.000201 0.000013 df H 3.816453 21.589970 8.529428 -0.000020 0.000209 0.000164 df H 4.338582 23.530885 5.795070 0.000049 -0.000001 -0.000069 df H 3.131848 24.906966 8.652732 0.000033 0.000125 -0.000178 df H 13.323432 20.445547 1.178296 0.000076 -0.000126 -0.000023 df H 16.275096 19.053031 2.093163 0.000117 0.000122 0.000131 df H 15.269530 21.974312 3.507158 -0.000061 -0.000020 -0.000083 df H 16.777529 20.837900 24.564897 -0.000072 0.000042 -0.000034 df H 14.357055 19.048900 22.976690 0.000094 -0.000021 -0.000081 df H 13.510570 21.460861 25.213034 -0.000024 -0.000068 -0.000007 df H 10.433424 28.607702 19.832512 -0.000025 0.000021 0.000044 df H 8.473635 30.316889 17.646790 -0.000025 -0.000045 0.000012 df H 10.639398 31.998137 19.636615 0.000002 0.000024 -0.000040 df H 22.308282 31.781364 17.881714 -0.000048 -0.000035 0.000033 df H 24.208142 30.745632 20.480614 -0.000011 0.000091 -0.000018 df H 21.531067 32.769462 21.040024 -0.000004 -0.000038 0.000014 df H 22.507359 33.764813 6.633530 -0.000019 -0.000002 -0.000000 df H 23.793908 30.622121 6.491147 -0.000033 0.000045 -0.000106 df H 25.131736 32.921147 8.605954 0.000046 -0.000072 -0.000015 df H 10.059700 28.365931 5.937082 0.000004 0.000048 0.000111 df H 11.954097 31.121038 5.301649 0.000007 -0.000063 -0.000070 df H 11.558493 30.001232 8.490520 0.000050 0.000089 0.000044 df H 23.199220 22.950462 1.253378 0.000002 -0.000187 -0.000046 df H 20.294886 21.351686 1.940341 0.000086 0.000019 -0.000053 df H 23.169222 20.408065 3.497764 -0.000002 -0.000018 0.000073 df H 30.236297 29.154486 5.829515 -0.000029 -0.000045 -0.000089 df H 31.969530 29.610446 8.713796 0.000116 -0.000138 -0.000137 df H 28.725226 30.585282 8.509379 0.000154 -0.000143 0.000025 df H 31.877226 29.618215 17.747634 -0.000095 0.000050 0.000094 df H 32.294522 26.258302 17.957323 -0.000094 0.000055 -0.000096 df H 31.156383 27.993786 20.641618 0.000018 -0.000004 0.000030 df H 21.347377 19.857511 24.387694 -0.000006 0.000046 0.000047 df H 21.388825 22.960639 23.000935 0.000041 0.000050 0.000024 df H 23.720092 22.093532 25.313322 -0.000015 0.000040 -0.000050 df H 33.990503 22.219606 17.711171 -0.000056 0.000068 -0.000035 df H 34.383149 19.519555 19.722090 0.000042 0.000029 -0.000045 df H 31.536267 21.368807 19.903999 0.000097 -0.000074 0.000067 df H 28.315469 9.480764 17.944230 -0.000099 -0.000024 -0.000016 df H 26.532804 8.363038 20.593787 -0.000069 -0.000084 0.000101 df H 29.620070 9.709638 21.075268 0.000029 0.000084 -0.000049 df H 28.056738 6.394974 8.840871 0.000088 -0.000005 0.000067 df H 30.036125 8.238693 6.797214 0.000019 0.000085 -0.000097 df H 26.662367 8.640063 6.706235 0.000058 -0.000083 0.000023 df H 31.621563 21.719261 6.059897 0.000063 0.000008 0.000102 df H 33.055751 18.688296 5.496019 0.000041 0.000047 -0.000077 df H 32.222162 19.637499 8.654151 0.000033 0.000023 0.000054 df H 20.392138 13.274272 1.209184 0.000032 0.000074 -0.000010 df H 20.113602 16.530208 2.113505 -0.000198 0.000052 0.000147 df H 18.097206 14.198695 3.535444 0.000058 -0.000133 -0.000081 df H 21.890872 3.867002 5.851281 -0.000213 -0.000076 0.000019 df H 21.523688 2.265684 8.821834 -0.000008 -0.000035 0.000094 df H 24.033821 4.511009 8.402358 -0.000079 0.000017 -0.000119 df H 20.790557 3.681478 20.692907 0.000168 0.000073 0.000038 df H 21.612463 2.253031 17.727416 0.000080 -0.000039 0.000067 df H 18.549039 3.649137 18.145821 0.000153 -0.000009 0.000184 df H 20.995564 14.826331 22.979747 -0.000109 0.000063 -0.000049 df H 19.286392 12.915505 25.205052 0.000005 -0.000008 -0.000031 df H 18.248979 16.074581 24.552054 -0.000049 -0.000098 0.000048 df binding energy -20.8631161Ha -567.71452eV -13092.064kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.3737901Ha Electrostatic = -1.7754943Ha Exchange-correlation = 7.3785090Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3982630Ha ===================== Total DFT-D energy = -18979.0455261Ha Total Energy Binding E Time Iter Ef -18979.045526Ha -20.8631161Ha 6.5m 14 Df binding energy extrapolated to T=0K -20.8631161 Ha -567.71452 eV Evaluating last optimization step: Predicted energy change = -0.858E-04 Ha Actual energy change = -0.115E-03 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.900726 11.221539 9.366490 2 S 7.878023 12.349397 11.258559 3 Au 8.400375 9.821206 4.639938 4 S 6.905807 9.655120 2.738596 5 Au 9.525519 12.887743 7.003936 6 Au 11.382486 13.568091 8.984322 7 Au 7.560231 12.935426 5.012989 8 Au 7.726699 8.139222 6.992850 9 Au 6.213555 9.385838 8.976085 10 Au 8.691953 6.420614 5.014879 11 Au 12.321850 11.870992 7.022568 12 Au 14.727367 10.871402 7.767530 13 Au 11.804369 14.401991 6.242982 14 Au 13.793321 10.625420 5.046766 15 Au 7.207303 11.050711 6.999259 16 S 5.252695 8.102756 10.779933 17 S 15.107772 9.717159 3.235999 18 Au 12.750334 8.960822 7.032239 19 Au 11.574966 10.331901 9.379329 20 S 13.049020 10.650016 11.271201 21 Au 10.671152 11.492396 4.653244 22 S 11.297063 12.871547 2.755888 23 Au 12.400182 7.022024 9.013494 24 S 11.222848 16.588375 5.440577 25 S 10.739673 15.044270 10.783884 26 Au 10.479661 7.061338 7.019842 27 S 13.989697 6.830544 10.821230 28 Au 12.938467 6.238172 6.271859 29 S 15.139200 5.614897 5.522480 30 S 16.763666 9.861437 8.545602 31 Au 8.407036 5.478453 7.738720 32 S 6.503815 4.205047 8.486750 33 S 7.230946 5.788329 3.200613 34 S 7.676210 14.505692 3.179911 35 Au 9.463490 8.458166 9.374335 36 S 8.992907 6.990599 11.248674 37 Au 10.986178 8.690295 4.659779 38 S 11.874182 7.487247 2.752065 39 Au 6.877807 13.637859 7.730470 40 Au 5.265529 9.339072 6.240826 41 S 3.622382 7.747838 5.475257 42 S 6.730390 15.910174 8.497647 43 Au 5.865600 6.162624 9.613808 44 Au 5.433624 6.745501 4.363251 45 Au 8.747172 15.482609 9.623791 46 Au 9.430943 15.549359 4.336979 47 Au 15.374658 8.337154 9.671615 48 Au 15.136254 7.675602 4.393026 49 Au 11.262410 5.464994 3.794492 50 S 10.518388 3.441926 4.744340 51 Au 11.026007 3.757472 7.022801 52 Au 10.257867 5.305885 10.198932 53 S 11.604028 3.590473 9.298777 54 Au 13.377260 13.283506 3.767468 55 S 15.471041 13.754110 4.733968 56 Au 14.900861 13.993091 7.004701 57 Au 13.934878 12.567974 10.233374 58 S 14.735863 14.566930 9.281792 59 Au 5.440466 11.178899 3.767777 60 S 4.032422 12.821115 4.697849 61 Au 4.089871 12.233501 6.977699 62 Au 5.797707 12.057620 10.202440 63 S 3.652510 11.826900 9.255277 64 Au 10.000728 10.000903 7.011777 65 C 2.637219 8.529043 4.135727 66 C 7.041455 3.975276 3.418073 67 C 3.444349 8.282673 10.515030 68 C 7.058004 3.061597 9.812591 69 C 2.671251 13.271437 9.816434 70 C 2.324390 12.414445 4.162724 71 C 7.749821 10.663797 1.454727 72 C 7.869865 11.058799 12.569750 73 C 5.466352 16.005935 9.826028 74 C 11.792766 16.524550 10.518084 75 C 12.374254 17.058138 4.088272 76 C 6.210108 15.581512 3.441594 77 C 11.692250 11.644367 1.445585 78 C 15.934107 15.441308 4.180029 79 C 16.481037 14.743748 9.828011 80 C 11.933907 11.331945 12.562720 81 C 17.470243 10.925358 9.866403 82 C 14.755757 5.183334 10.554309 83 C 14.972047 4.359901 4.191377 84 C 16.769976 10.443292 3.521830 85 C 10.576960 7.710767 1.469058 86 C 11.685526 2.139064 4.185204 87 C 10.875368 2.003358 9.861403 88 C 10.120052 7.608465 12.565008 89 H 2.183808 7.736214 3.526924 90 H 3.261616 9.177561 3.508662 91 H 1.846601 9.118502 4.617091 92 H 6.864062 3.715125 4.467654 93 H 7.972842 3.504941 3.079194 94 H 6.200435 3.645077 2.795296 95 H 2.936445 7.532578 11.134671 96 H 3.181683 8.143957 9.460200 97 H 3.162838 9.294197 10.832750 98 H 7.531132 2.199698 9.324190 99 H 6.174728 2.727015 10.371641 100 H 7.770128 3.549760 10.488659 101 H 2.614062 13.232490 10.911511 102 H 1.666043 13.168726 9.387621 103 H 3.122246 14.214195 9.495951 104 H 2.019580 11.424920 4.513579 105 H 2.295879 12.452008 3.066619 106 H 1.657303 13.180199 4.578828 107 H 7.050456 10.819318 0.623527 108 H 8.612410 10.082430 1.107654 109 H 8.080287 11.628305 1.855908 110 H 8.878286 11.026942 12.999184 111 H 7.597426 10.080244 12.158740 112 H 7.149486 11.356599 13.342163 113 H 5.521130 15.138544 10.494914 114 H 4.484055 16.043007 9.338279 115 H 5.630127 16.932685 10.391249 116 H 11.805034 16.817974 9.462596 117 H 12.810397 16.269888 10.837874 118 H 11.393750 17.340853 11.133901 119 H 11.910381 17.867569 3.510313 120 H 12.591194 16.204528 3.434967 121 H 13.299142 17.421121 4.554075 122 H 5.323364 15.010604 3.141769 123 H 6.325836 16.468544 2.805512 124 H 6.116491 15.875968 4.492990 125 H 12.276499 12.144861 0.663259 126 H 10.739591 11.298826 1.026784 127 H 12.260624 10.799483 1.850937 128 H 16.000360 15.427890 3.084846 129 H 16.917546 15.669173 4.611142 130 H 15.200735 16.185034 4.502969 131 H 16.868702 15.673284 9.391643 132 H 17.089525 13.895295 9.502606 133 H 16.487248 14.813673 10.923074 134 H 11.296545 10.508142 12.905412 135 H 11.318479 12.150247 12.171571 136 H 12.552132 11.691394 13.395233 137 H 17.987000 11.758109 9.372348 138 H 18.194779 10.329304 10.436481 139 H 16.688274 11.307886 10.532742 140 H 14.983901 5.017004 9.495678 141 H 14.040555 4.425529 10.897763 142 H 15.674266 5.138119 11.152552 143 H 14.846986 3.384074 4.678388 144 H 15.894433 4.359728 3.596931 145 H 14.109117 4.572125 3.548787 146 H 16.733410 11.493338 3.206760 147 H 17.492350 9.889420 2.908368 148 H 17.051234 10.391717 4.579579 149 H 10.791055 7.024442 0.639873 150 H 10.643660 8.747410 1.118419 151 H 9.576629 7.513626 1.870877 152 H 11.584151 2.046329 3.096365 153 H 11.389845 1.198948 4.668313 154 H 12.718151 2.387123 4.446336 155 H 11.001889 1.948154 10.950215 156 H 11.436823 1.192253 9.380945 157 H 9.815729 1.931040 9.602355 158 H 11.110374 7.845756 12.160358 159 H 10.205919 6.834591 13.337939 160 H 9.656944 8.506302 12.992387 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.761E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.093367 Norm of Displacement of Cartesian Coordinates: 0.175463 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 14 -18979.0455261 -0.0001149 0.000955 0.024181 Step 14 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.114930E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.955037E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.241812E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.647084Ha -20.4646736Ha 1.53E-02 6.5m 1 Ef -18978.639918Ha -20.4575080Ha 1.19E-02 6.5m 2 Ef -18978.648176Ha -20.4657661Ha 2.44E-03 6.6m 3 Ef -18978.647533Ha -20.4651225Ha 1.18E-03 6.6m 4 Ef -18978.647446Ha -20.4650357Ha 8.34E-04 6.6m 5 Ef -18978.647405Ha -20.4649952Ha 5.48E-04 6.6m 6 Ef -18978.647405Ha -20.4649945Ha 9.04E-05 6.6m 7 Ef -18978.647424Ha -20.4650143Ha 3.87E-05 6.7m 8 Ef -18978.647429Ha -20.4650185Ha 1.77E-05 6.7m 9 Ef -18978.647430Ha -20.4650199Ha 1.08E-05 6.7m 10 Ef -18978.647431Ha -20.4650211Ha 5.42E-06 6.7m 11 Ef -18978.647432Ha -20.4650222Ha 2.04E-06 6.7m 12 Ef -18978.647433Ha -20.4650227Ha 9.12E-07 6.8m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16406Ha -4.464eV Energy of Lowest Unoccupied Molecular Orbital: -0.11334Ha -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 16.818333 21.210326 17.704982 -0.002333 -0.001278 -0.000156 df S 14.885509 23.344260 21.277378 0.000997 0.002507 -0.000659 df Au 15.871807 18.558651 8.768906 -0.000600 0.001964 0.000192 df S 13.043915 18.243859 5.180056 0.000602 -0.000668 0.000464 df Au 18.000285 24.353651 13.237372 0.000155 0.000012 0.000074 df Au 21.510186 25.642276 16.981662 0.001740 0.002814 0.001444 df Au 14.286396 24.446416 9.472888 -0.002172 0.001486 -0.001258 df Au 14.600823 15.382173 13.217664 0.000028 0.000082 0.000323 df Au 11.740339 17.737270 16.966942 -0.003143 -0.000318 0.002073 df Au 16.424577 12.132879 9.480366 -0.000542 -0.003346 -0.001657 df Au 23.284372 22.430546 13.275826 -0.000765 -0.000043 -0.000562 df Au 27.833348 20.542538 14.675240 -0.002631 -0.000630 0.002305 df Au 22.304505 27.213917 11.802109 -0.001269 -0.003334 -0.002089 df Au 26.063773 20.077390 9.539507 0.003028 0.001542 -0.000878 df Au 13.620996 20.885612 13.231263 0.000290 -0.000283 -0.000703 df S 9.920430 15.317785 20.375704 -0.000502 -0.000554 -0.000662 df S 28.546834 18.374166 6.111327 -0.000396 -0.000287 0.000297 df Au 24.092299 16.933619 13.295053 -0.000154 0.000009 -0.000180 df Au 21.873299 19.522516 17.731663 0.000393 0.002510 -0.000371 df S 24.665085 20.123259 21.299752 -0.000266 -0.001159 -0.000655 df Au 20.164759 21.718842 8.795551 0.002346 -0.000560 0.000110 df S 21.347627 24.323579 5.208688 -0.001706 0.001652 0.001211 df Au 23.432461 13.267815 17.039533 0.001403 -0.002508 0.002451 df S 21.207093 31.346770 10.287959 -0.000979 -0.000131 0.000083 df S 20.306675 28.434141 20.383127 -0.000400 0.000446 -0.000586 df Au 19.800552 13.347772 13.273489 0.000360 0.000163 -0.001000 df S 26.435546 12.897207 20.455112 0.000750 -0.000217 -0.000939 df Au 24.446375 11.789969 11.856864 -0.002834 0.002924 -0.002522 df S 28.604068 10.619241 10.431304 0.000569 0.000438 0.000584 df S 31.673969 18.623998 16.150251 0.000003 -0.001033 -0.000225 df Au 15.886292 10.349229 14.622196 0.001427 0.002669 0.002931 df S 12.285319 7.951993 16.040927 -0.001180 0.000425 -0.000229 df S 13.673368 10.932045 6.047310 -0.000269 0.000144 0.000451 df S 14.508923 27.412683 6.008119 0.000050 0.000611 0.000385 df Au 17.878139 15.984993 17.722241 0.002292 -0.001242 -0.000194 df S 16.986145 13.204017 21.256256 -0.001257 0.000149 0.000097 df Au 20.762356 16.420655 8.808689 -0.001921 -0.001971 0.000339 df S 22.442260 14.144732 5.206056 0.000925 0.001071 0.000373 df Au 12.995217 25.777161 14.605818 0.001232 -0.001617 0.002467 df Au 9.951793 17.649373 11.798202 0.003949 0.001058 -0.002170 df S 6.852702 14.636536 10.345454 0.000004 -0.000465 0.000362 df S 12.730698 30.069793 16.064035 0.000809 0.000470 -0.000397 df Au 11.080228 11.650351 18.173119 0.000471 0.000382 -0.000143 df Au 10.265306 12.726960 8.240592 0.000058 -0.000429 -0.000020 df Au 16.539693 29.261222 18.194279 0.000181 -0.000339 -0.000043 df Au 17.818955 29.384595 8.204159 0.000247 -0.000457 0.000283 df Au 29.051417 15.746544 18.284159 -0.000354 -0.000026 0.000028 df Au 28.614527 14.512088 8.293016 0.000496 0.000253 -0.000083 df Au 21.284033 10.323689 7.174642 0.000712 -0.001038 -0.001050 df S 19.878748 6.501294 8.968379 -0.000260 0.000760 0.000513 df Au 20.834101 7.099116 13.273103 -0.000052 -0.000255 0.000163 df Au 19.379636 10.026953 19.270324 -0.000015 -0.000135 -0.000074 df S 21.924116 6.787902 17.572920 -0.000306 0.000374 0.000036 df Au 25.277822 25.100980 7.122666 0.001880 -0.002330 -0.002448 df S 29.234324 25.995841 8.945031 -0.001378 0.001164 0.001106 df Au 28.161566 26.445443 13.235970 0.000162 -0.000178 -0.000025 df Au 26.339092 23.745099 19.335937 0.001435 0.000385 0.001378 df S 27.850075 27.522171 17.539428 -0.000942 -0.000314 -0.000673 df Au 10.279315 21.126300 7.124235 -0.001496 -0.000129 -0.001364 df S 7.621687 24.229689 8.881547 0.000804 0.000078 0.000665 df Au 7.721846 23.124839 13.189616 -0.000150 -0.000264 -0.000069 df Au 10.956587 22.789637 19.277014 -0.000364 -0.003293 0.001623 df S 6.901246 22.354099 17.492772 0.000624 0.001573 -0.000629 df Au 18.897274 18.899827 13.254914 -0.000175 0.000506 0.000098 df C 4.991361 16.109332 7.810614 0.000082 0.000018 0.000015 df C 13.320771 7.503772 6.454257 -0.000305 0.000340 0.000017 df C 6.503260 15.652136 19.862776 0.000240 0.000072 0.000256 df C 13.333569 5.794715 18.550622 -0.000070 0.000127 -0.000058 df C 5.050169 25.086713 18.557134 -0.000077 -0.000085 -0.000152 df C 4.395820 23.454876 7.863984 0.000472 -0.000139 0.000038 df C 14.637499 20.149829 2.751132 -0.000145 0.000078 0.000126 df C 14.862871 20.903073 23.754513 0.000165 -0.000019 -0.000231 df C 10.342256 30.248618 18.576318 0.000317 0.000178 0.000111 df C 22.291396 31.233137 19.858839 -0.000133 -0.000175 0.000271 df C 23.376498 32.233214 7.725096 -0.000109 0.000125 0.000049 df C 11.737110 29.444781 6.501783 0.000238 -0.000034 -0.000196 df C 22.097579 21.998169 2.737204 -0.000275 0.000254 0.000057 df C 30.099820 29.187734 7.896470 0.000117 -0.000172 0.000050 df C 31.147101 27.852180 18.579179 -0.000160 -0.000018 -0.000092 df C 22.560410 21.420047 23.741405 0.000044 -0.000099 -0.000131 df C 33.013875 20.634640 18.645075 -0.000040 -0.000082 0.000080 df C 27.887675 9.789087 19.935099 -0.000071 0.000380 0.000091 df C 28.287077 8.248755 7.913841 -0.000136 0.000093 -0.000102 df C 31.688378 19.750509 6.647531 -0.000165 -0.000388 -0.000011 df C 19.993547 14.564855 2.776466 0.000099 -0.000034 -0.000021 df C 22.089953 4.045958 7.905482 -0.000143 0.000165 -0.000069 df C 20.546624 3.786197 18.631861 0.000071 0.000312 -0.000242 df C 19.107322 14.373218 23.750204 -0.000281 0.000450 0.000079 df H 4.130029 14.609253 6.666065 0.000051 0.000020 -0.000148 df H 6.173577 17.327614 6.620022 0.000003 0.000027 -0.000005 df H 3.501705 17.230173 8.718845 0.000031 -0.000023 0.000029 df H 12.991471 7.011144 8.438356 0.000147 0.000002 0.000021 df H 15.080379 6.616466 5.810259 0.000042 -0.000134 0.000095 df H 11.729531 6.879767 5.280313 0.000068 0.000050 -0.000084 df H 5.541528 14.234241 21.031378 0.000040 -0.000023 -0.000050 df H 6.014353 15.388431 17.867887 0.000022 0.000032 -0.000025 df H 5.966005 17.564057 20.457772 -0.000058 0.000015 -0.000084 df H 14.215571 4.158229 17.629668 0.000161 0.000072 0.000000 df H 11.667521 5.175048 19.618902 -0.000013 -0.000092 -0.000127 df H 14.693606 6.715379 19.814520 -0.000066 0.000012 0.000051 df H 4.936271 25.005457 20.626057 0.000011 -0.000086 0.000058 df H 3.152352 24.900034 17.741336 -0.000052 -0.000244 0.000093 df H 5.910815 26.867460 17.961271 -0.000036 -0.000234 0.000109 df H 3.830445 21.576455 8.511338 0.000042 0.000223 0.000060 df H 4.343322 23.539865 5.792973 0.000035 -0.000009 -0.000075 df H 3.127169 24.890006 8.658969 -0.000011 0.000129 -0.000242 df H 13.308512 20.461245 1.190166 0.000105 -0.000185 -0.000018 df H 16.253647 19.040021 2.078677 0.000108 0.000028 0.000033 df H 15.281700 21.962691 3.515886 0.000064 -0.000125 0.000012 df H 16.767739 20.838213 24.567668 -0.000084 0.000125 0.000025 df H 14.341178 19.056330 22.977165 0.000003 0.000038 -0.000046 df H 13.502134 21.469752 25.213341 -0.000052 -0.000084 -0.000005 df H 10.438903 28.601736 19.830817 -0.000124 -0.000066 -0.000047 df H 8.486388 30.328094 17.654024 -0.000050 -0.000122 0.000010 df H 10.657004 31.993474 19.653129 -0.000010 0.000010 -0.000083 df H 22.308899 31.775317 17.860674 0.000054 -0.000071 0.000008 df H 24.217566 30.756923 20.457747 0.000050 0.000052 -0.000129 df H 21.539558 32.781637 21.015843 -0.000004 -0.000036 -0.000025 df H 22.494984 33.757755 6.630241 -0.000002 0.000004 0.000042 df H 23.789675 30.616365 6.496507 0.000047 0.000005 -0.000029 df H 25.123888 32.925018 8.601681 0.000071 -0.000135 -0.000004 df H 10.063319 28.366928 5.926546 -0.000051 -0.000006 0.000193 df H 11.957969 31.125775 5.307182 -0.000038 -0.000106 -0.000099 df H 11.551386 29.990815 8.490816 -0.000054 -0.000020 0.000089 df H 23.201281 22.941878 1.257365 0.000022 -0.000185 -0.000008 df H 20.297889 21.340718 1.948114 0.000075 -0.000013 -0.000019 df H 23.173225 20.405494 3.508879 -0.000008 0.000012 0.000100 df H 30.234238 29.157356 5.827426 -0.000049 -0.000060 -0.000090 df H 31.952176 29.629368 8.718576 0.000129 -0.000184 -0.000177 df H 28.702269 30.585714 8.496367 0.000080 -0.000182 -0.000061 df H 31.889563 29.603204 17.751160 -0.000030 0.000126 0.000149 df H 32.293873 26.241649 17.977684 -0.000116 0.000025 -0.000004 df H 31.149516 27.993681 20.648149 -0.000016 0.000002 0.000047 df H 21.357957 19.864032 24.395100 -0.000006 0.000035 0.000069 df H 21.395080 22.962475 22.998223 0.000011 -0.000019 -0.000001 df H 23.730971 22.103386 25.310946 -0.000021 -0.000023 -0.000054 df H 33.998293 22.201876 17.708834 -0.000124 0.000124 -0.000041 df H 34.375824 19.505680 19.728326 0.000049 0.000044 -0.000089 df H 31.535735 21.369308 19.897254 0.000059 0.000025 -0.000004 df H 28.327656 9.488324 17.934412 -0.000036 -0.000011 -0.000006 df H 26.535836 8.351137 20.569810 -0.000044 -0.000085 0.000049 df H 29.619384 9.697752 21.071618 0.000053 0.000058 -0.000035 df H 28.040934 6.405527 8.832570 0.000091 0.000025 0.000047 df H 30.034000 8.243099 6.796602 0.000014 0.000098 -0.000091 df H 26.661855 8.656922 6.694232 0.000044 -0.000054 -0.000006 df H 31.617425 21.734407 6.050130 0.000089 0.000114 0.000181 df H 33.053448 18.702944 5.489395 0.000008 0.000062 -0.000091 df H 32.219111 19.658819 8.646783 -0.000037 0.000158 0.000051 df H 20.391860 13.254995 1.218921 0.000086 0.000105 0.000014 df H 20.134242 16.518111 2.099852 -0.000171 0.000085 0.000131 df H 18.101075 14.210816 3.539097 0.000054 -0.000019 -0.000018 df H 21.904672 3.884689 5.846201 -0.000272 -0.000031 0.000020 df H 21.527414 2.262950 8.803610 -0.000035 -0.000093 0.000018 df H 24.039063 4.511884 8.409762 -0.000115 0.000007 -0.000087 df H 20.776402 3.680936 20.690561 0.000173 0.000012 0.000075 df H 21.614677 2.255493 17.728624 0.000136 -0.000046 0.000109 df H 18.546877 3.647289 18.132174 0.000176 0.000015 0.000154 df H 20.982069 14.818997 22.992150 -0.000083 -0.000050 -0.000025 df H 19.265453 12.910491 25.211294 0.000081 -0.000070 -0.000050 df H 18.229427 16.069883 24.553863 -0.000063 -0.000191 0.000006 df binding energy -20.8632274Ha -567.71754eV -13092.134kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.4046820Ha Electrostatic = -1.7432801Ha Exchange-correlation = 7.3770172Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3982047Ha ===================== Total DFT-D energy = -18979.0456374Ha Total Energy Binding E Time Iter Ef -18979.045637Ha -20.8632274Ha 6.9m 14 Df binding energy extrapolated to T=0K -20.8632274 Ha -567.71754 eV Evaluating last optimization step: Predicted energy change = -0.761E-04 Ha Actual energy change = -0.111E-03 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.899878 11.224021 9.369073 2 S 7.877072 12.353250 11.259503 3 Au 8.398999 9.820815 4.640305 4 S 6.902543 9.654234 2.741167 5 Au 9.525340 12.887397 7.004915 6 Au 11.382700 13.569308 8.986309 7 Au 7.560035 12.936486 5.012837 8 Au 7.726423 8.139896 6.994487 9 Au 6.212720 9.386159 8.978519 10 Au 8.691512 6.420443 5.016794 11 Au 12.321559 11.869734 7.025264 12 Au 14.728773 10.870643 7.765803 13 Au 11.803036 14.400984 6.245407 14 Au 13.792354 10.624497 5.048090 15 Au 7.207921 11.052190 7.001683 16 S 5.249665 8.105823 10.782358 17 S 15.106334 9.723190 3.233975 18 Au 12.749096 8.960886 7.035439 19 Au 11.574851 10.330871 9.383192 20 S 13.052201 10.648770 11.271343 21 Au 10.670731 11.493116 4.654405 22 S 11.296678 12.871484 2.756319 23 Au 12.399924 7.021026 9.016933 24 S 11.222311 16.587997 5.444153 25 S 10.745829 15.046700 10.786286 26 Au 10.478001 7.063337 7.024028 27 S 13.989089 6.824908 10.824379 28 Au 12.936464 6.238983 6.274382 29 S 15.136621 5.619460 5.520008 30 S 16.761142 9.855395 8.546345 31 Au 8.406664 5.476576 7.737733 32 S 6.501111 4.208013 8.488493 33 S 7.235634 5.784989 3.200099 34 S 7.677791 14.506167 3.179360 35 Au 9.460704 8.458894 9.378206 36 S 8.988681 6.987265 11.248326 37 Au 10.986966 8.689437 4.661357 38 S 11.875932 7.485070 2.754926 39 Au 6.876773 13.640686 7.729066 40 Au 5.266262 9.339646 6.243339 41 S 3.626294 7.745321 5.474579 42 S 6.736795 15.912249 8.500721 43 Au 5.863404 6.165100 9.616801 44 Au 5.432166 6.734817 4.360733 45 Au 8.752428 15.484372 9.627998 46 Au 9.429385 15.549658 4.341454 47 Au 15.373348 8.332712 9.675560 48 Au 15.142155 7.679466 4.388475 49 Au 11.263025 5.463061 3.796657 50 S 10.519380 3.440336 4.745862 51 Au 11.024932 3.756690 7.023824 52 Au 10.255262 5.306035 10.197416 53 S 11.601743 3.592003 9.299189 54 Au 13.376447 13.282867 3.769152 55 S 15.470138 13.756407 4.733506 56 Au 14.902459 13.994326 7.004173 57 Au 13.938047 12.565365 10.232137 58 S 14.737625 14.564106 9.281465 59 Au 5.439579 11.179556 3.769983 60 S 4.033223 12.821799 4.699912 61 Au 4.086225 12.237138 6.979644 62 Au 5.797976 12.059757 10.200956 63 S 3.651982 11.829280 9.256776 64 Au 10.000007 10.001357 7.014198 65 C 2.641315 8.524692 4.133199 66 C 7.049048 3.970825 3.415446 67 C 3.441377 8.282754 10.510928 68 C 7.055821 3.066431 9.816567 69 C 2.672434 13.275317 9.820012 70 C 2.326168 12.411786 4.161441 71 C 7.745831 10.662830 1.455836 72 C 7.865093 11.061430 12.570347 73 C 5.472886 16.006879 9.830164 74 C 11.796099 16.527864 10.508845 75 C 12.370310 17.057082 4.087945 76 C 6.211011 15.581507 3.440596 77 C 11.693535 11.640929 1.448466 78 C 15.928139 15.445484 4.178632 79 C 16.482336 14.738739 9.831678 80 C 11.938455 11.335000 12.563411 81 C 17.470190 10.919381 9.866549 82 C 14.757522 5.180162 10.549200 83 C 14.968876 4.365053 4.187824 84 C 16.768767 10.451519 3.517722 85 C 10.580130 7.707390 1.469243 86 C 11.689500 2.141029 4.183401 87 C 10.872805 2.003569 9.859556 88 C 10.111159 7.605979 12.568067 89 H 2.185517 7.730884 3.527529 90 H 3.266916 9.169379 3.503165 91 H 1.853022 9.117815 4.613814 92 H 6.874790 3.710138 4.465386 93 H 7.980193 3.501283 3.074657 94 H 6.207000 3.640616 2.794221 95 H 2.932450 7.532436 11.129326 96 H 3.182659 8.143207 9.455279 97 H 3.157074 9.294499 10.825787 98 H 7.522556 2.200440 9.329218 99 H 6.174186 2.738517 10.381876 100 H 7.775522 3.553625 10.485392 101 H 2.612162 13.232318 10.914839 102 H 1.668153 13.176530 9.388311 103 H 3.127869 14.217647 9.504695 104 H 2.026984 11.417768 4.504006 105 H 2.298387 12.456760 3.065509 106 H 1.654827 13.171224 4.582129 107 H 7.042561 10.827624 0.629809 108 H 8.601060 10.075545 1.099989 109 H 8.086728 11.622155 1.860527 110 H 8.873106 11.027107 13.000650 111 H 7.589024 10.084175 12.158992 112 H 7.145022 11.361303 13.342325 113 H 5.524030 15.135387 10.494016 114 H 4.490803 16.048936 9.342107 115 H 5.639444 16.930217 10.399988 116 H 11.805361 16.814774 9.451462 117 H 12.815384 16.275863 10.825773 118 H 11.398243 17.347295 11.121105 119 H 11.903833 17.863834 3.508572 120 H 12.588954 16.201483 3.437803 121 H 13.294989 17.423169 4.551814 122 H 5.325279 15.011132 3.136193 123 H 6.327885 16.471051 2.808440 124 H 6.112730 15.870456 4.493146 125 H 12.277589 12.140319 0.665369 126 H 10.741180 11.293022 1.030898 127 H 12.262742 10.798122 1.856819 128 H 15.999270 15.429409 3.083741 129 H 16.908363 15.679186 4.613671 130 H 15.188586 16.185263 4.496084 131 H 16.875230 15.665341 9.393509 132 H 17.089182 13.886483 9.513381 133 H 16.483614 14.813618 10.926530 134 H 11.302144 10.511593 12.909331 135 H 11.321789 12.151219 12.170136 136 H 12.557889 11.696608 13.393976 137 H 17.991122 11.748727 9.371111 138 H 18.190903 10.321961 10.439781 139 H 16.687992 11.308151 10.529173 140 H 14.990350 5.021005 9.490482 141 H 14.042160 4.419231 10.885075 142 H 15.673903 5.131829 11.150620 143 H 14.838623 3.389659 4.673995 144 H 15.893308 4.362060 3.596607 145 H 14.108846 4.581046 3.542435 146 H 16.731221 11.501353 3.201591 147 H 17.491131 9.897171 2.904863 148 H 17.049619 10.402999 4.575681 149 H 10.790908 7.014241 0.645025 150 H 10.654582 8.741008 1.111194 151 H 9.578676 7.520040 1.872810 152 H 11.591453 2.055689 3.093676 153 H 11.391817 1.197501 4.658670 154 H 12.720924 2.387586 4.450254 155 H 10.994398 1.947867 10.948973 156 H 11.437994 1.193555 9.381584 157 H 9.814585 1.930062 9.595133 158 H 11.103233 7.841875 12.166922 159 H 10.194839 6.831938 13.341242 160 H 9.646597 8.503816 12.993345 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.744E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.105766 Norm of Displacement of Cartesian Coordinates: 0.180722 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 15 -18979.0456374 -0.0001113 0.000968 0.028569 Step 15 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.111286E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.968211E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.285695E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.647293Ha -20.4648827Ha 1.53E-02 6.9m 1 Ef -18978.640113Ha -20.4577026Ha 1.19E-02 7.0m 2 Ef -18978.648379Ha -20.4659686Ha 2.44E-03 7.0m 3 Ef -18978.647736Ha -20.4653260Ha 1.18E-03 7.0m 4 Ef -18978.647650Ha -20.4652398Ha 8.35E-04 7.0m 5 Ef -18978.647609Ha -20.4651990Ha 5.50E-04 7.0m 6 Ef -18978.647607Ha -20.4651971Ha 9.05E-05 7.1m 7 Ef -18978.647627Ha -20.4652168Ha 3.84E-05 7.1m 8 Ef -18978.647631Ha -20.4652208Ha 1.76E-05 7.1m 9 Ef -18978.647632Ha -20.4652221Ha 1.08E-05 7.1m 10 Ef -18978.647634Ha -20.4652240Ha 3.51E-06 7.1m 11 Ef -18978.647635Ha -20.4652249Ha 1.50E-06 7.2m 12 Ef -18978.647635Ha -20.4652251Ha 9.01E-07 7.2m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16406Ha -4.464eV Energy of Lowest Unoccupied Molecular Orbital: -0.11343Ha -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 16.816684 21.213468 17.710852 -0.002497 -0.001128 -0.000049 df S 14.882153 23.349120 21.279595 0.001112 0.002761 -0.000772 df Au 15.870469 18.559266 8.768652 -0.000814 0.001966 -0.000031 df S 13.039393 18.244397 5.184013 0.000526 -0.000808 0.000754 df Au 17.999741 24.353287 13.239368 0.000141 -0.000017 0.000005 df Au 21.511510 25.645815 16.985275 0.001786 0.002953 0.001547 df Au 14.284948 24.447863 9.473043 -0.002216 0.001546 -0.001330 df Au 14.600958 15.383374 13.219592 -0.000014 0.000098 0.000247 df Au 11.737255 17.737511 16.969628 -0.003207 -0.000386 0.002160 df Au 16.425411 12.132097 9.483710 -0.000574 -0.003333 -0.001650 df Au 23.284746 22.429291 13.280931 -0.000700 -0.000113 -0.000550 df Au 27.837233 20.543379 14.672978 -0.002554 -0.000571 0.002263 df Au 22.303053 27.213333 11.805761 -0.001343 -0.003313 -0.002068 df Au 26.062504 20.077455 9.541037 0.002958 0.001549 -0.000929 df Au 13.622100 20.888016 13.235591 0.000379 -0.000247 -0.000615 df S 9.910539 15.324067 20.378573 -0.000234 -0.000264 -0.000476 df S 28.544374 18.385303 6.106057 -0.000611 -0.000014 0.000224 df Au 24.091088 16.934538 13.300812 -0.000167 -0.000065 -0.000195 df Au 21.872625 19.522136 17.740180 0.000564 0.002513 -0.000142 df S 24.668711 20.123451 21.302305 -0.000070 -0.001344 -0.000983 df Au 20.164966 21.720056 8.797213 0.002391 -0.000446 -0.000022 df S 21.348046 24.322240 5.208657 -0.001895 0.001972 0.001321 df Au 23.432171 13.265883 17.045529 0.001349 -0.002593 0.002480 df S 21.208996 31.348669 10.294328 -0.000852 -0.000113 0.000333 df S 20.321059 28.440499 20.388611 -0.000403 -0.000035 -0.000339 df Au 19.797667 13.352104 13.281765 0.000333 0.000206 -0.000859 df S 26.434895 12.884982 20.461215 0.000504 -0.000223 -0.000718 df Au 24.442448 11.791672 11.863158 -0.002850 0.002962 -0.002419 df S 28.598016 10.627190 10.429466 0.000437 0.000369 0.000783 df S 31.670670 18.616664 16.153280 -0.000075 -0.001007 -0.000503 df Au 15.886358 10.345196 14.619885 0.001520 0.002600 0.002875 df S 12.281988 7.956179 16.043195 -0.001196 0.000459 -0.000580 df S 13.684549 10.924229 6.044795 0.000100 0.000278 0.000403 df S 14.511261 27.414269 6.007643 0.000052 0.000387 0.000172 df Au 17.876052 15.986269 17.730236 0.002307 -0.001390 -0.000097 df S 16.983669 13.194356 21.253747 -0.001227 -0.000044 -0.000016 df Au 20.763435 16.419842 8.810663 -0.001790 -0.002121 0.000169 df S 22.444906 14.140432 5.211775 0.001097 0.001096 0.000587 df Au 12.992058 25.781847 14.602889 0.001101 -0.001631 0.002424 df Au 9.952789 17.651051 11.802814 0.004049 0.001121 -0.002002 df S 6.860835 14.633031 10.343027 -0.000037 -0.000386 0.000540 df S 12.741227 30.072471 16.070739 0.000912 0.000505 -0.000658 df Au 11.075495 11.654082 18.178233 0.000374 0.000288 -0.000062 df Au 10.265080 12.712277 8.232060 -0.000201 -0.000591 -0.000087 df Au 16.548694 29.264241 18.205028 0.000220 -0.000191 0.000049 df Au 17.817519 29.386693 8.211915 0.000189 -0.000384 0.000302 df Au 29.050241 15.740188 18.293178 -0.000231 -0.000080 0.000110 df Au 28.618587 14.517976 8.284269 0.000645 0.000124 -0.000181 df Au 21.285963 10.319112 7.179240 0.000760 -0.001118 -0.001082 df S 19.881187 6.495858 8.971011 -0.000412 0.000805 0.000695 df Au 20.834076 7.096422 13.274739 -0.000074 -0.000198 0.000210 df Au 19.380276 10.022353 19.266320 0.000082 -0.000068 -0.000154 df S 21.923626 6.782554 17.573224 -0.000359 0.000629 -0.000102 df Au 25.277973 25.101350 7.125135 0.001899 -0.002399 -0.002409 df S 29.235044 26.001957 8.945857 -0.001361 0.000954 0.001254 df Au 28.163635 26.447495 13.236246 0.000142 -0.000149 -0.000029 df Au 26.345410 23.741726 19.334573 0.001516 0.000332 0.001354 df S 27.855688 27.519404 17.539640 -0.001172 -0.000350 -0.000775 df Au 10.275883 21.127158 7.128204 -0.001524 -0.000147 -0.001416 df S 7.618684 24.231415 8.883526 0.001188 0.000083 0.000858 df Au 7.715050 23.132242 13.191322 -0.000222 -0.000219 -0.000092 df Au 10.953847 22.794977 19.274143 -0.000420 -0.003305 0.001535 df S 6.896231 22.362190 17.493441 0.000729 0.001367 -0.000778 df Au 18.896498 18.901070 13.259564 -0.000195 0.000491 0.000151 df C 4.992779 16.103007 7.810155 -0.000122 0.000007 -0.000125 df C 13.337544 7.493181 6.445745 -0.000335 0.000035 -0.000069 df C 6.493294 15.651526 19.849889 0.000033 -0.000146 0.000183 df C 13.330226 5.802233 18.557892 -0.000231 0.000073 0.000199 df C 5.047137 25.097703 18.559527 -0.000293 0.000157 -0.000169 df C 4.391714 23.451945 7.865263 0.000106 -0.000152 0.000060 df C 14.630650 20.155367 2.754807 -0.000135 0.000370 0.000022 df C 14.853266 20.904390 23.755758 0.000174 -0.000289 -0.000188 df C 10.351108 30.248778 18.583573 0.000251 0.000264 0.000365 df C 22.298081 31.242782 19.839050 -0.000227 0.000158 0.000174 df C 23.371742 32.233202 7.723579 -0.000127 0.000204 -0.000256 df C 11.739431 29.447693 6.502159 0.000352 0.000262 -0.000141 df C 22.102327 21.988166 2.743400 -0.000097 -0.000045 -0.000152 df C 30.092013 29.198525 7.898998 0.000245 0.000136 0.000065 df C 31.153851 27.847022 18.580612 0.000063 -0.000043 -0.000129 df C 22.563043 21.429244 23.742083 -0.000072 0.000282 0.000095 df C 33.014773 20.626073 18.648445 0.000152 -0.000128 0.000298 df C 27.891288 9.781119 19.922293 -0.000128 0.000322 0.000022 df C 28.282330 8.251297 7.915890 -0.000045 -0.000105 -0.000176 df C 31.687313 19.766182 6.632448 0.000236 -0.000372 -0.000050 df C 19.995966 14.558914 2.779592 -0.000120 -0.000175 -0.000195 df C 22.098493 4.044963 7.907087 0.000103 0.000082 -0.000079 df C 20.541858 3.780079 18.629533 0.000005 0.000102 -0.000112 df C 19.102137 14.360125 23.751971 -0.000363 0.000523 0.000046 df H 4.126139 14.600623 6.673042 0.000083 0.000027 -0.000119 df H 6.173265 17.316454 6.612608 0.000040 0.000067 -0.000034 df H 3.507880 17.228304 8.720700 0.000028 -0.000008 0.000038 df H 13.012628 6.998037 8.429883 0.000170 0.000033 0.000012 df H 15.097305 6.609700 5.797231 0.000047 -0.000136 0.000102 df H 11.744531 6.869563 5.274201 0.000057 0.000052 -0.000037 df H 5.528788 14.234012 21.016498 0.000027 -0.000015 -0.000067 df H 6.013141 15.385387 17.853325 -0.000013 0.000097 -0.000007 df H 5.951034 17.564071 20.439054 -0.000046 0.000065 -0.000134 df H 14.197676 4.156570 17.639525 0.000222 0.000074 0.000024 df H 11.667230 5.197727 19.639173 -0.000005 -0.000115 -0.000152 df H 14.705614 6.720531 19.807064 0.000050 -0.000008 -0.000025 df H 4.924700 25.008178 20.627677 0.000001 -0.000110 0.000053 df H 3.152261 24.918288 17.735544 -0.000030 -0.000264 0.000138 df H 5.915783 26.878160 17.974016 0.000011 -0.000192 0.000149 df H 3.837402 21.564428 8.495699 0.000061 0.000166 -0.000044 df H 4.336869 23.553319 5.794931 0.000061 -0.000047 -0.000059 df H 3.118496 24.874947 8.674238 -0.000018 0.000137 -0.000246 df H 13.294282 20.486892 1.204305 0.000127 -0.000178 -0.000035 df H 16.233673 19.037082 2.064408 0.000054 -0.000070 -0.000073 df H 15.292429 21.958117 3.528622 0.000130 -0.000141 0.000089 df H 16.758228 20.833163 24.568689 -0.000054 0.000159 0.000095 df H 14.324053 19.060244 22.977710 -0.000045 0.000056 -0.000003 df H 13.494652 21.475222 25.215013 -0.000074 -0.000096 -0.000012 df H 10.441434 28.594466 19.828703 -0.000155 -0.000110 -0.000109 df H 8.496271 30.338743 17.659872 -0.000053 -0.000149 0.000007 df H 10.670981 31.986722 19.669912 -0.000027 0.000012 -0.000095 df H 22.307536 31.772658 17.837359 0.000128 -0.000053 -0.000024 df H 24.227693 30.772223 20.431942 0.000095 -0.000017 -0.000178 df H 21.548565 32.796809 20.990005 0.000006 -0.000010 -0.000052 df H 22.484995 33.752193 6.625593 0.000023 0.000025 0.000083 df H 23.787711 30.612206 6.501531 0.000078 -0.000026 0.000053 df H 25.118384 32.932158 8.596085 0.000075 -0.000156 0.000006 df H 10.066956 28.372927 5.916395 -0.000090 -0.000067 0.000223 df H 11.964350 31.134566 5.316891 -0.000092 -0.000109 -0.000117 df H 11.546140 29.982376 8.493459 -0.000109 -0.000089 0.000079 df H 23.204583 22.930554 1.261727 0.000044 -0.000118 0.000040 df H 20.302805 21.325706 1.957737 0.000013 -0.000054 0.000026 df H 23.180075 20.399738 3.520555 -0.000032 0.000000 0.000079 df H 30.239804 29.164067 5.830891 -0.000071 -0.000098 -0.000071 df H 31.936537 29.650626 8.732501 0.000127 -0.000213 -0.000176 df H 28.682620 30.589396 8.487111 0.000014 -0.000163 -0.000126 df H 31.902791 29.591554 17.744581 0.000002 0.000168 0.000135 df H 32.297714 26.229674 17.992132 -0.000082 0.000019 0.000073 df H 31.150623 28.000680 20.648825 -0.000082 -0.000019 0.000042 df H 21.362194 19.873332 24.399642 -0.000011 0.000001 0.000053 df H 21.395724 22.966932 22.992547 -0.000045 -0.000069 -0.000030 df H 23.733087 22.117640 25.309682 -0.000036 -0.000065 -0.000027 df H 34.009237 22.186442 17.711453 -0.000166 0.000152 -0.000032 df H 34.367782 19.493220 19.738433 0.000064 0.000054 -0.000117 df H 31.535446 21.372153 19.892871 -0.000005 0.000087 -0.000055 df H 28.340265 9.495901 17.921330 0.000054 0.000003 0.000003 df H 26.538457 8.337767 20.541240 0.000029 -0.000035 -0.000022 df H 29.618583 9.682004 21.065111 0.000058 0.000008 -0.000020 df H 28.027124 6.410836 8.837064 0.000087 0.000032 -0.000000 df H 30.033366 8.238469 6.805392 -0.000006 0.000088 -0.000051 df H 26.662379 8.663009 6.690090 -0.000012 0.000000 -0.000013 df H 31.612373 21.748168 6.028873 0.000059 0.000172 0.000185 df H 33.050368 18.715391 5.475322 -0.000038 0.000066 -0.000069 df H 32.220296 19.682052 8.631293 -0.000087 0.000200 0.000025 df H 20.383833 13.234904 1.231568 0.000102 0.000142 0.000008 df H 20.153295 16.505419 2.087287 -0.000089 0.000092 0.000088 df H 18.102001 14.225933 3.548006 0.000007 0.000062 0.000055 df H 21.923957 3.895347 5.845990 -0.000285 0.000013 0.000005 df H 21.528509 2.257602 8.791561 -0.000092 -0.000085 -0.000055 df H 24.044745 4.506892 8.425249 -0.000139 0.000001 -0.000069 df H 20.763301 3.674887 20.689179 0.000170 -0.000017 0.000102 df H 21.614601 2.250419 17.730218 0.000174 -0.000005 0.000118 df H 18.544300 3.641532 18.120438 0.000147 0.000030 0.000098 df H 20.980249 14.800694 22.998923 -0.000017 -0.000100 0.000014 df H 19.254730 12.896791 25.213306 0.000148 -0.000102 -0.000058 df H 18.226415 16.058927 24.553425 -0.000059 -0.000201 -0.000005 df binding energy -20.8633414Ha -567.72065eV -13092.206kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.4100411Ha Electrostatic = -1.7344611Ha Exchange-correlation = 7.3733549Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3981163Ha ===================== Total DFT-D energy = -18979.0457515Ha Total Energy Binding E Time Iter Ef -18979.045751Ha -20.8633414Ha 7.3m 14 Df binding energy extrapolated to T=0K -20.8633414 Ha -567.72065 eV Evaluating last optimization step: Predicted energy change = -0.744E-04 Ha Actual energy change = -0.114E-03 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.899006 11.225684 9.372179 2 S 7.875296 12.355822 11.260677 3 Au 8.398290 9.821141 4.640171 4 S 6.900150 9.654519 2.743261 5 Au 9.525053 12.887204 7.005972 6 Au 11.383401 13.571181 8.988221 7 Au 7.559269 12.937252 5.012918 8 Au 7.726494 8.140531 6.995507 9 Au 6.211088 9.386287 8.979941 10 Au 8.691953 6.420029 5.018563 11 Au 12.321757 11.869070 7.027966 12 Au 14.730829 10.871088 7.764606 13 Au 11.802267 14.400675 6.247340 14 Au 13.791683 10.624532 5.048900 15 Au 7.208505 11.053462 7.003973 16 S 5.244432 8.109147 10.783877 17 S 15.105032 9.729083 3.231186 18 Au 12.748455 8.961372 7.038486 19 Au 11.574494 10.330669 9.387699 20 S 13.054120 10.648872 11.272694 21 Au 10.670841 11.493758 4.655285 22 S 11.296899 12.870775 2.756302 23 Au 12.399771 7.020003 9.020106 24 S 11.223317 16.589001 5.447524 25 S 10.753441 15.050064 10.789188 26 Au 10.476474 7.065629 7.028408 27 S 13.988744 6.818439 10.827608 28 Au 12.934387 6.239884 6.277713 29 S 15.133418 5.623667 5.519036 30 S 16.759397 9.851514 8.547948 31 Au 8.406698 5.474442 7.736510 32 S 6.499348 4.210228 8.489693 33 S 7.241551 5.780853 3.198768 34 S 7.679028 14.507006 3.179108 35 Au 9.459599 8.459569 9.382437 36 S 8.987371 6.982152 11.246999 37 Au 10.987537 8.689006 4.662402 38 S 11.877333 7.482795 2.757952 39 Au 6.875101 13.643166 7.727516 40 Au 5.266789 9.340534 6.245780 41 S 3.630598 7.743466 5.473294 42 S 6.742367 15.913666 8.504269 43 Au 5.860899 6.167075 9.619507 44 Au 5.432046 6.727048 4.356219 45 Au 8.757192 15.485969 9.633686 46 Au 9.428625 15.550768 4.345558 47 Au 15.372726 8.329349 9.680333 48 Au 15.144304 7.682582 4.383846 49 Au 11.264046 5.460639 3.799090 50 S 10.520671 3.437460 4.747255 51 Au 11.024918 3.755265 7.024689 52 Au 10.255600 5.303601 10.195297 53 S 11.601483 3.589173 9.299350 54 Au 13.376528 13.283062 3.770459 55 S 15.470519 13.759643 4.733944 56 Au 14.903554 13.995412 7.004320 57 Au 13.941390 12.563580 10.231415 58 S 14.740595 14.562641 9.281578 59 Au 5.437763 11.180011 3.772083 60 S 4.031634 12.822713 4.700960 61 Au 4.082628 12.241056 6.980547 62 Au 5.796526 12.062582 10.199437 63 S 3.649328 11.833561 9.257131 64 Au 9.999596 10.002015 7.016659 65 C 2.642065 8.521345 4.132956 66 C 7.057924 3.965221 3.410941 67 C 3.436103 8.282431 10.504109 68 C 7.054052 3.070410 9.820413 69 C 2.670830 13.281133 9.821279 70 C 2.323995 12.410235 4.162118 71 C 7.742207 10.665761 1.457781 72 C 7.860010 11.062127 12.571006 73 C 5.477571 16.006964 9.834003 74 C 11.799636 16.532968 10.498373 75 C 12.367793 17.057076 4.087142 76 C 6.212239 15.583048 3.440794 77 C 11.696048 11.635636 1.451745 78 C 15.924007 15.451194 4.179970 79 C 16.485908 14.736009 9.832436 80 C 11.939848 11.339868 12.563769 81 C 17.470665 10.914848 9.868332 82 C 14.759434 5.175945 10.542423 83 C 14.966365 4.366398 4.188909 84 C 16.768204 10.459813 3.509740 85 C 10.581410 7.704245 1.470896 86 C 11.694019 2.140502 4.184250 87 C 10.870283 2.000332 9.858325 88 C 10.108415 7.599051 12.569002 89 H 2.183459 7.726317 3.531222 90 H 3.266751 9.163473 3.499242 91 H 1.856290 9.116826 4.614796 92 H 6.885986 3.703202 4.460902 93 H 7.989150 3.497703 3.067762 94 H 6.214938 3.635216 2.790987 95 H 2.925709 7.532315 11.121452 96 H 3.182017 8.141596 9.447573 97 H 3.149152 9.294506 10.815881 98 H 7.513086 2.199562 9.334434 99 H 6.174032 2.750519 10.392603 100 H 7.781876 3.556352 10.481447 101 H 2.606039 13.233758 10.915696 102 H 1.668105 13.186190 9.385246 103 H 3.130498 14.223310 9.511440 104 H 2.030666 11.411404 4.495730 105 H 2.294972 12.463880 3.066545 106 H 1.650237 13.163255 4.590209 107 H 7.035031 10.841196 0.637291 108 H 8.590490 10.073990 1.092438 109 H 8.092405 11.619735 1.867266 110 H 8.868072 11.024435 13.001190 111 H 7.579962 10.086247 12.159280 112 H 7.141062 11.364198 13.343210 113 H 5.525369 15.131540 10.492898 114 H 4.496033 16.054571 9.345202 115 H 5.646840 16.926644 10.408869 116 H 11.804640 16.813367 9.439124 117 H 12.820743 16.283959 10.812118 118 H 11.403010 17.355324 11.107432 119 H 11.898547 17.860892 3.506113 120 H 12.587915 16.199282 3.440462 121 H 13.292076 17.426947 4.548852 122 H 5.327204 15.014307 3.130821 123 H 6.331261 16.475703 2.813578 124 H 6.109954 15.865990 4.494545 125 H 12.279337 12.134327 0.667677 126 H 10.743782 11.285078 1.035990 127 H 12.266367 10.795077 1.862997 128 H 16.002215 15.432960 3.085575 129 H 16.900087 15.690435 4.621041 130 H 15.178189 16.187211 4.491186 131 H 16.882230 15.659176 9.390028 132 H 17.091214 13.880145 9.521026 133 H 16.484200 14.817322 10.926887 134 H 11.304386 10.516515 12.911734 135 H 11.322129 12.153577 12.167132 136 H 12.559009 11.704151 13.393307 137 H 17.996913 11.740560 9.372498 138 H 18.186647 10.315368 10.445129 139 H 16.687840 11.309657 10.526854 140 H 14.997022 5.025015 9.483559 141 H 14.043546 4.412156 10.869956 142 H 15.673479 5.123496 11.147177 143 H 14.831315 3.392468 4.676373 144 H 15.892973 4.359610 3.601258 145 H 14.109124 4.584267 3.540243 146 H 16.728547 11.508635 3.190342 147 H 17.489502 9.903759 2.897416 148 H 17.050246 10.415294 4.567484 149 H 10.786660 7.003609 0.651718 150 H 10.664665 8.734292 1.104545 151 H 9.579166 7.528040 1.877524 152 H 11.601658 2.061329 3.093564 153 H 11.392396 1.194671 4.652294 154 H 12.723931 2.384944 4.458450 155 H 10.987466 1.944667 10.948242 156 H 11.437954 1.190871 9.382427 157 H 9.813221 1.927016 9.588923 158 H 11.102270 7.832190 12.170506 159 H 10.189164 6.824688 13.342307 160 H 9.645003 8.498018 12.993113 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.773E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.122355 Norm of Displacement of Cartesian Coordinates: 0.199673 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 16 -18979.0457515 -0.0001141 0.000755 0.032358 Step 16 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.114061E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.754998E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.323582E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.647455Ha -20.4650451Ha 1.53E-02 7.3m 1 Ef -18978.640310Ha -20.4579000Ha 1.19E-02 7.4m 2 Ef -18978.648578Ha -20.4661676Ha 2.44E-03 7.4m 3 Ef -18978.647934Ha -20.4655240Ha 1.17E-03 7.4m 4 Ef -18978.647848Ha -20.4654375Ha 8.33E-04 7.4m 5 Ef -18978.647807Ha -20.4653966Ha 5.49E-04 7.4m 6 Ef -18978.647804Ha -20.4653941Ha 9.07E-05 7.5m 7 Ef -18978.647824Ha -20.4654139Ha 3.84E-05 7.5m 8 Ef -18978.647828Ha -20.4654180Ha 1.78E-05 7.5m 9 Ef -18978.647829Ha -20.4654193Ha 1.08E-05 7.5m 10 Ef -18978.647831Ha -20.4654205Ha 5.69E-06 7.6m 11 Ef -18978.647832Ha -20.4654216Ha 2.06E-06 7.6m 12 Ef -18978.647832Ha -20.4654220Ha 9.16E-07 7.6m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16405Ha -4.464eV 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 16.815295 21.214798 17.717252 -0.002564 -0.001037 0.000104 df S 14.878153 23.350467 21.282423 0.001252 0.002948 -0.000863 df Au 15.870419 18.561159 8.767120 -0.000953 0.001966 -0.000274 df S 13.037319 18.247031 5.186252 0.000490 -0.000985 0.001025 df Au 17.998609 24.353275 13.240973 0.000056 -0.000047 -0.000075 df Au 21.513144 25.650549 16.987996 0.001849 0.003019 0.001650 df Au 14.282242 24.447486 9.473194 -0.002261 0.001528 -0.001342 df Au 14.602159 15.384251 13.219667 -0.000053 0.000097 0.000130 df Au 11.733335 17.736411 16.970063 -0.003231 -0.000445 0.002147 df Au 16.428686 12.131639 9.485692 -0.000555 -0.003269 -0.001650 df Au 23.285722 22.429371 13.285386 -0.000606 -0.000168 -0.000523 df Au 27.841758 20.546748 14.671413 -0.002406 -0.000514 0.002284 df Au 22.302007 27.214082 11.807670 -0.001360 -0.003271 -0.002080 df Au 26.061032 20.079414 9.540634 0.002849 0.001572 -0.001038 df Au 13.623088 20.889189 13.239342 0.000414 -0.000211 -0.000557 df S 9.897725 15.329934 20.379625 -0.000063 0.000051 -0.000240 df S 28.540777 18.395000 6.098698 -0.000531 0.000249 0.000137 df Au 24.091191 16.936637 13.305495 -0.000172 -0.000186 -0.000216 df Au 21.871513 19.523503 17.749136 0.000621 0.002494 0.000149 df S 24.669051 20.126318 21.306963 0.000029 -0.001512 -0.001221 df Au 20.165732 21.721156 8.797860 0.002390 -0.000403 -0.000183 df S 21.348984 24.320088 5.207458 -0.002132 0.002243 0.001387 df Au 23.432881 13.264493 17.050169 0.001261 -0.002661 0.002424 df S 21.211558 31.352110 10.298093 -0.000644 0.000009 0.000568 df S 20.337403 28.448339 20.394370 -0.000263 -0.000408 -0.000054 df Au 19.795675 13.357333 13.289690 0.000341 0.000243 -0.000683 df S 26.435578 12.872174 20.466477 0.000231 -0.000271 -0.000405 df Au 24.439059 11.793704 11.870063 -0.002786 0.003020 -0.002315 df S 28.591351 10.635216 10.428815 0.000293 0.000312 0.000876 df S 31.668120 18.613920 16.157829 -0.000113 -0.000897 -0.000743 df Au 15.888127 10.341282 14.617878 0.001556 0.002512 0.002845 df S 12.282205 7.959045 16.045897 -0.001163 0.000448 -0.000918 df S 13.698198 10.916653 6.039827 0.000382 0.000197 0.000342 df S 14.512034 27.414492 6.006891 0.000008 0.000187 -0.000090 df Au 17.877551 15.987600 17.738525 0.002374 -0.001443 0.000039 df S 16.987693 13.182726 21.249953 -0.001334 -0.000161 -0.000179 df Au 20.763816 16.420176 8.811013 -0.001716 -0.002215 -0.000083 df S 22.445820 14.137275 5.216359 0.001258 0.001134 0.000818 df Au 12.988046 25.784660 14.600062 0.000975 -0.001646 0.002369 df Au 9.953211 17.652609 11.806704 0.004094 0.001144 -0.001835 df S 6.870614 14.629947 10.337844 -0.000059 -0.000320 0.000631 df S 12.749901 30.072336 16.078646 0.000939 0.000527 -0.000885 df Au 11.070954 11.656919 18.182319 0.000313 0.000170 -0.000020 df Au 10.269951 12.705639 8.219751 -0.000388 -0.000510 -0.000107 df Au 16.556972 29.266431 18.217132 0.000189 -0.000075 0.000117 df Au 17.816472 29.388720 8.216752 0.000122 -0.000326 0.000295 df Au 29.050181 15.735301 18.301266 -0.000089 -0.000043 0.000140 df Au 28.613496 14.523125 8.275729 0.000511 -0.000048 -0.000187 df Au 21.288637 10.314953 7.182838 0.000767 -0.001075 -0.001108 df S 19.886110 6.489214 8.972445 -0.000556 0.000759 0.000842 df Au 20.837019 7.092640 13.275395 -0.000042 -0.000097 0.000181 df Au 19.386693 10.012743 19.263151 0.000198 0.000003 -0.000116 df S 21.926682 6.769540 17.572705 -0.000339 0.000705 -0.000262 df Au 25.278631 25.104253 7.126395 0.001861 -0.002439 -0.002388 df S 29.236191 26.010198 8.948628 -0.001221 0.000807 0.001429 df Au 28.164072 26.450197 13.238341 0.000122 -0.000135 0.000000 df Au 26.350142 23.741138 19.335638 0.001520 0.000230 0.001301 df S 27.863047 27.519177 17.541530 -0.001259 -0.000282 -0.000876 df Au 10.271230 21.127155 7.130979 -0.001423 -0.000207 -0.001424 df S 7.611088 24.232053 8.882678 0.001406 0.000137 0.001034 df Au 7.709860 23.139389 13.190399 -0.000241 -0.000208 -0.000126 df Au 10.949241 22.801399 19.271704 -0.000472 -0.003224 0.001429 df S 6.889532 22.373825 17.491595 0.000682 0.001261 -0.000958 df Au 18.896368 18.902802 13.263776 -0.000229 0.000460 0.000195 df C 4.990133 16.099388 7.813079 -0.000291 0.000023 -0.000260 df C 13.356429 7.483037 6.433258 -0.000168 -0.000319 -0.000164 df C 6.480575 15.652290 19.835788 -0.000206 -0.000291 0.000038 df C 13.329409 5.807836 18.565366 -0.000281 -0.000004 0.000381 df C 5.041916 25.112357 18.556223 -0.000428 0.000290 -0.000068 df C 4.380292 23.450455 7.870776 -0.000336 -0.000022 -0.000003 df C 14.625546 20.165788 2.758506 0.000020 0.000457 -0.000076 df C 14.845112 20.902566 23.757907 0.000141 -0.000459 -0.000048 df C 10.356440 30.246352 18.590016 0.000048 0.000223 0.000471 df C 22.306956 31.254105 19.823484 -0.000197 0.000437 0.000004 df C 23.369342 32.234881 7.721409 -0.000061 0.000197 -0.000463 df C 11.740098 29.449676 6.500959 0.000297 0.000421 -0.000020 df C 22.107461 21.977825 2.748232 0.000110 -0.000374 -0.000303 df C 30.087470 29.211299 7.906591 0.000339 0.000371 -0.000010 df C 31.164084 27.846033 18.576516 0.000272 0.000023 -0.000079 df C 22.559547 21.437860 23.743497 -0.000186 0.000544 0.000319 df C 33.015065 20.620943 18.654458 0.000293 -0.000080 0.000380 df C 27.892270 9.769863 19.910680 -0.000138 0.000115 -0.000092 df C 28.278947 8.247696 7.925482 0.000079 -0.000287 -0.000207 df C 31.684956 19.780675 6.611237 0.000541 -0.000131 -0.000097 df C 19.994618 14.554742 2.784015 -0.000335 -0.000185 -0.000259 df C 22.108233 4.039097 7.913616 0.000250 -0.000066 -0.000055 df C 20.536563 3.768520 18.627242 -0.000005 -0.000147 0.000119 df C 19.107797 14.342375 23.750521 -0.000316 0.000353 -0.000018 df H 4.117432 14.595424 6.683191 0.000096 0.000033 -0.000036 df H 6.165254 17.311225 6.608606 0.000056 0.000103 -0.000023 df H 3.510113 17.226031 8.729975 0.000001 0.000005 0.000033 df H 13.034820 6.983756 8.416890 0.000106 0.000048 -0.000000 df H 15.116415 6.605192 5.778631 0.000026 -0.000053 0.000060 df H 11.761421 6.860449 5.263903 0.000010 0.000040 0.000029 df H 5.512900 14.236051 21.001283 0.000003 0.000004 -0.000050 df H 6.008424 15.383458 17.837810 -0.000038 0.000123 0.000007 df H 5.935301 17.565543 20.420319 -0.000010 0.000090 -0.000118 df H 14.178644 4.151415 17.649612 0.000220 0.000048 0.000039 df H 11.669372 5.221655 19.660990 -0.000011 -0.000120 -0.000139 df H 14.720913 6.722495 19.799452 0.000132 -0.000015 -0.000082 df H 4.907565 25.014964 20.623256 -0.000011 -0.000156 0.000032 df H 3.151384 24.940737 17.720627 -0.000016 -0.000257 0.000136 df H 5.918565 26.892561 17.981081 0.000022 -0.000107 0.000118 df H 3.837119 21.553566 8.483490 0.000051 0.000057 -0.000109 df H 4.317592 23.571362 5.801610 0.000117 -0.000108 -0.000037 df H 3.106768 24.861003 8.700281 0.000020 0.000119 -0.000171 df H 13.281544 20.519250 1.219310 0.000104 -0.000071 -0.000055 df H 16.216465 19.041512 2.049822 -0.000018 -0.000131 -0.000137 df H 15.303027 21.958710 3.542158 0.000132 -0.000077 0.000116 df H 16.751528 20.823345 24.567293 -0.000001 0.000145 0.000145 df H 14.307654 19.060858 22.979783 -0.000026 0.000028 0.000021 df H 13.491132 21.478241 25.219518 -0.000088 -0.000097 -0.000028 df H 10.440758 28.585555 19.826806 -0.000105 -0.000093 -0.000118 df H 8.503273 30.348252 17.664165 -0.000033 -0.000117 -0.000001 df H 10.681714 31.977069 19.686372 -0.000034 0.000020 -0.000068 df H 22.308644 31.774437 17.819154 0.000140 -0.000013 -0.000051 df H 24.239107 30.788496 20.412299 0.000101 -0.000078 -0.000145 df H 21.558771 32.811822 20.970340 0.000017 0.000019 -0.000044 df H 22.476953 33.746920 6.618586 0.000046 0.000047 0.000111 df H 23.789888 30.609907 6.506368 0.000051 -0.000032 0.000104 df H 25.113520 32.943823 8.590846 0.000054 -0.000126 0.000014 df H 10.069309 28.379571 5.901473 -0.000096 -0.000105 0.000194 df H 11.971915 31.143126 5.326567 -0.000126 -0.000080 -0.000112 df H 11.538823 29.973378 8.494158 -0.000092 -0.000087 0.000024 df H 23.206541 22.919980 1.264071 0.000049 -0.000024 0.000076 df H 20.307683 21.310376 1.966889 -0.000064 -0.000079 0.000065 df H 23.188265 20.393486 3.529198 -0.000061 -0.000034 0.000032 df H 30.253600 29.174009 5.839912 -0.000086 -0.000143 -0.000046 df H 31.922314 29.672645 8.755889 0.000096 -0.000208 -0.000126 df H 28.667121 30.596423 8.481429 -0.000003 -0.000112 -0.000137 df H 31.915882 29.582657 17.726987 -0.000019 0.000145 0.000058 df H 32.304506 26.221988 17.999868 -0.000020 0.000027 0.000105 df H 31.160877 28.015377 20.643551 -0.000151 -0.000051 0.000019 df H 21.360905 19.880631 24.402476 -0.000017 -0.000044 0.000007 df H 21.389885 22.970521 22.987453 -0.000099 -0.000093 -0.000059 df H 23.726906 22.131879 25.310609 -0.000049 -0.000069 0.000010 df H 34.022442 22.173512 17.718605 -0.000164 0.000138 -0.000011 df H 34.356994 19.482863 19.752466 0.000074 0.000054 -0.000117 df H 31.534152 21.378123 19.890677 -0.000065 0.000089 -0.000068 df H 28.349371 9.498035 17.909721 0.000134 0.000020 0.000011 df H 26.535668 8.324497 20.515317 0.000094 0.000043 -0.000055 df H 29.614634 9.661315 21.060221 0.000029 -0.000046 0.000009 df H 28.016030 6.412225 8.853900 0.000075 0.000022 -0.000047 df H 30.034080 8.225918 6.821846 -0.000026 0.000062 0.000002 df H 26.663861 8.658230 6.692637 -0.000070 0.000051 0.000004 df H 31.604784 21.758968 5.996797 -0.000007 0.000149 0.000115 df H 33.045087 18.724212 5.456206 -0.000075 0.000050 -0.000016 df H 32.222403 19.706215 8.609128 -0.000097 0.000146 -0.000015 df H 20.368141 13.214924 1.246115 0.000088 0.000171 -0.000027 df H 20.169651 16.493324 2.074097 0.000029 0.000045 0.000014 df H 18.099768 14.244658 3.559849 -0.000045 0.000087 0.000109 df H 21.949376 3.897847 5.850640 -0.000237 0.000033 -0.000021 df H 21.526614 2.249968 8.786374 -0.000163 -0.000025 -0.000101 df H 24.051275 4.494805 8.448708 -0.000136 -0.000004 -0.000059 df H 20.750676 3.664451 20.687608 0.000157 0.000007 0.000100 df H 21.610950 2.238264 17.731181 0.000183 0.000061 0.000095 df H 18.540665 3.633063 18.109919 0.000090 0.000023 0.000038 df H 20.989206 14.775515 23.000956 0.000054 -0.000073 0.000050 df H 19.252843 12.879429 25.213170 0.000174 -0.000092 -0.000052 df H 18.238056 16.045724 24.549732 -0.000042 -0.000121 0.000021 df binding energy -20.8634592Ha -567.72385eV -13092.280kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.3884524Ha Electrostatic = -1.7518511Ha Exchange-correlation = 7.3689592Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3980372Ha ===================== Total DFT-D energy = -18979.0458693Ha Total Energy Binding E Time Iter Ef -18979.045869Ha -20.8634592Ha 7.7m 14 Df binding energy extrapolated to T=0K -20.8634592 Ha -567.72385 eV Evaluating last optimization step: Predicted energy change = -0.773E-04 Ha Actual energy change = -0.118E-03 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.898271 11.226388 9.375566 2 S 7.873180 12.356535 11.262173 3 Au 8.398264 9.822143 4.639360 4 S 6.899052 9.655913 2.744447 5 Au 9.524454 12.887198 7.006821 6 Au 11.384265 13.573686 8.989660 7 Au 7.557837 12.937053 5.012998 8 Au 7.727130 8.140995 6.995546 9 Au 6.209013 9.385704 8.980170 10 Au 8.693686 6.419787 5.019612 11 Au 12.322274 11.869112 7.030323 12 Au 14.733224 10.872871 7.763777 13 Au 11.801714 14.401072 6.248350 14 Au 13.790904 10.625568 5.048686 15 Au 7.209028 11.054083 7.005958 16 S 5.237650 8.112251 10.784433 17 S 15.103129 9.734215 3.227292 18 Au 12.748509 8.962482 7.040965 19 Au 11.573906 10.331393 9.392438 20 S 13.054300 10.650389 11.275159 21 Au 10.671246 11.494341 4.655627 22 S 11.297396 12.869636 2.755668 23 Au 12.400147 7.019268 9.022561 24 S 11.224673 16.590822 5.449516 25 S 10.762090 15.054213 10.792236 26 Au 10.475420 7.068396 7.032601 27 S 13.989106 6.811661 10.830393 28 Au 12.932593 6.240959 6.281367 29 S 15.129891 5.627914 5.518691 30 S 16.758048 9.850062 8.550355 31 Au 8.407635 5.472371 7.735448 32 S 6.499463 4.211745 8.491123 33 S 7.248774 5.776844 3.196139 34 S 7.679438 14.507125 3.178710 35 Au 9.460393 8.460273 9.386823 36 S 8.989500 6.975998 11.244991 37 Au 10.987738 8.689183 4.662587 38 S 11.877816 7.481124 2.760378 39 Au 6.872978 13.644655 7.726020 40 Au 5.267012 9.341359 6.247839 41 S 3.635773 7.741835 5.470551 42 S 6.746957 15.913595 8.508453 43 Au 5.858497 6.168576 9.621669 44 Au 5.434624 6.723535 4.349705 45 Au 8.761572 15.487128 9.640091 46 Au 9.428071 15.551841 4.348118 47 Au 15.372694 8.326763 9.684613 48 Au 15.141610 7.685307 4.379327 49 Au 11.265462 5.458438 3.800994 50 S 10.523276 3.433944 4.748013 51 Au 11.026475 3.753264 7.025036 52 Au 10.258996 5.298516 10.193621 53 S 11.603100 3.582286 9.299075 54 Au 13.376876 13.284598 3.771126 55 S 15.471126 13.764004 4.735410 56 Au 14.903785 13.996841 7.005428 57 Au 13.943895 12.563269 10.231979 58 S 14.744489 14.562521 9.282578 59 Au 5.435301 11.180009 3.773552 60 S 4.027614 12.823050 4.700511 61 Au 4.079882 12.244837 6.980059 62 Au 5.794089 12.065980 10.198147 63 S 3.645783 11.839718 9.256153 64 Au 9.999527 10.002932 7.018888 65 C 2.640665 8.519429 4.134503 66 C 7.067918 3.959852 3.404334 67 C 3.429373 8.282835 10.496647 68 C 7.053619 3.073374 9.824368 69 C 2.668067 13.288887 9.819530 70 C 2.317951 12.409447 4.165035 71 C 7.739506 10.671275 1.459739 72 C 7.855695 11.061161 12.572143 73 C 5.480392 16.005680 9.837413 74 C 11.804333 16.538960 10.490136 75 C 12.366523 17.057965 4.085993 76 C 6.212592 15.584097 3.440159 77 C 11.698764 11.630164 1.454302 78 C 15.921604 15.457954 4.183988 79 C 16.491323 14.735486 9.830269 80 C 11.937998 11.344427 12.564518 81 C 17.470820 10.912133 9.871514 82 C 14.759954 5.169989 10.536278 83 C 14.964574 4.364493 4.193985 84 C 16.766957 10.467482 3.498516 85 C 10.580696 7.702038 1.473237 86 C 11.699173 2.137398 4.187705 87 C 10.867481 1.994215 9.857112 88 C 10.111411 7.589658 12.568234 89 H 2.178851 7.723566 3.536592 90 H 3.262512 9.160706 3.497124 91 H 1.857472 9.115623 4.619704 92 H 6.897729 3.695645 4.454026 93 H 7.999262 3.495317 3.057920 94 H 6.223876 3.630393 2.785538 95 H 2.917301 7.533394 11.113400 96 H 3.179521 8.140576 9.439363 97 H 3.140826 9.295285 10.805968 98 H 7.503015 2.196834 9.339772 99 H 6.175166 2.763181 10.404148 100 H 7.789971 3.557391 10.477419 101 H 2.596971 13.237349 10.913357 102 H 1.667640 13.198070 9.377352 103 H 3.131970 14.230930 9.515178 104 H 2.030516 11.405656 4.489270 105 H 2.284772 12.473428 3.070080 106 H 1.644031 13.155876 4.603990 107 H 7.028290 10.858319 0.645231 108 H 8.581384 10.076334 1.084719 109 H 8.098013 11.620049 1.874429 110 H 8.864527 11.019240 13.000452 111 H 7.571284 10.086571 12.160378 112 H 7.139199 11.365796 13.345594 113 H 5.525011 15.126824 10.491894 114 H 4.499738 16.059603 9.347474 115 H 5.652520 16.921536 10.417580 116 H 11.805226 16.814308 9.429490 117 H 12.826783 16.292570 10.801723 118 H 11.408410 17.363269 11.097026 119 H 11.894291 17.858101 3.502405 120 H 12.589066 16.198065 3.443021 121 H 13.289502 17.433121 4.546080 122 H 5.328449 15.017822 3.122925 123 H 6.335264 16.480233 2.818698 124 H 6.106082 15.861229 4.494915 125 H 12.280372 12.128731 0.668918 126 H 10.746363 11.276965 1.040833 127 H 12.270701 10.791768 1.867571 128 H 16.009516 15.438221 3.090348 129 H 16.892561 15.702088 4.633417 130 H 15.169987 16.190930 4.488179 131 H 16.889157 15.654468 9.380718 132 H 17.094808 13.876079 9.525120 133 H 16.489626 14.825099 10.924097 134 H 11.303704 10.520377 12.913234 135 H 11.319040 12.155476 12.164436 136 H 12.555738 11.711686 13.393797 137 H 18.003901 11.733717 9.376282 138 H 18.180938 10.309887 10.452555 139 H 16.687155 11.312815 10.525693 140 H 15.001841 5.026144 9.477416 141 H 14.042071 4.405134 10.856238 142 H 15.671389 5.112548 11.144589 143 H 14.825445 3.393203 4.685282 144 H 15.893351 4.352968 3.609965 145 H 14.109908 4.581738 3.541591 146 H 16.724532 11.514350 3.173368 147 H 17.486707 9.908426 2.887300 148 H 17.051361 10.428080 4.555754 149 H 10.778356 6.993036 0.659416 150 H 10.673320 8.727891 1.097565 151 H 9.577985 7.537949 1.883791 152 H 11.615110 2.062652 3.096025 153 H 11.391393 1.190632 4.649549 154 H 12.727387 2.378548 4.470864 155 H 10.980785 1.939144 10.947411 156 H 11.436022 1.184438 9.382937 157 H 9.811297 1.922534 9.583356 158 H 11.107010 7.818866 12.171582 159 H 10.188166 6.815501 13.342235 160 H 9.651164 8.491031 12.991159 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.737E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.130777 Norm of Displacement of Cartesian Coordinates: 0.200086 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 17 -18979.0458693 -0.0001178 0.000721 0.033353 Step 17 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.117812E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.721041E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.333533E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.647580Ha -20.4651698Ha 1.52E-02 7.8m 1 Ef -18978.640450Ha -20.4580402Ha 1.19E-02 7.8m 2 Ef -18978.648709Ha -20.4662992Ha 2.44E-03 7.8m 3 Ef -18978.648065Ha -20.4656549Ha 1.17E-03 7.8m 4 Ef -18978.647978Ha -20.4655677Ha 8.29E-04 7.8m 5 Ef -18978.647937Ha -20.4655274Ha 5.48E-04 7.9m 6 Ef -18978.647935Ha -20.4655251Ha 9.08E-05 7.9m 7 Ef -18978.647955Ha -20.4655450Ha 3.86E-05 7.9m 8 Ef -18978.647959Ha -20.4655494Ha 1.82E-05 7.9m 9 Ef -18978.647961Ha -20.4655507Ha 1.09E-05 7.9m 10 Ef -18978.647962Ha -20.4655516Ha 6.50E-06 8.0m 11 Ef -18978.647963Ha -20.4655527Ha 2.25E-06 8.0m 12 Ef -18978.647963Ha -20.4655531Ha 9.87E-07 8.0m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16403Ha -4.463eV 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 16.814424 21.214177 17.723052 -0.002531 -0.001023 0.000276 df S 14.874958 23.347546 21.285805 0.001357 0.002936 -0.000896 df Au 15.871318 18.563628 8.764600 -0.000996 0.001955 -0.000486 df S 13.038020 18.250741 5.186196 0.000529 -0.001082 0.001186 df Au 17.996773 24.353425 13.241777 -0.000074 -0.000060 -0.000152 df Au 21.514112 25.655650 16.989272 0.001904 0.003008 0.001729 df Au 14.278791 24.444182 9.472907 -0.002299 0.001445 -0.001316 df Au 14.604370 15.384493 13.217754 -0.000073 0.000083 -0.000010 df Au 11.729699 17.733431 16.968553 -0.003215 -0.000490 0.002061 df Au 16.434383 12.132295 9.485444 -0.000501 -0.003177 -0.001697 df Au 23.286582 22.430493 13.288587 -0.000504 -0.000210 -0.000481 df Au 27.845634 20.551949 14.670096 -0.002227 -0.000482 0.002356 df Au 22.300567 27.215490 11.807653 -0.001329 -0.003228 -0.002114 df Au 26.058619 20.082713 9.538139 0.002761 0.001594 -0.001175 df Au 13.623739 20.888406 13.242116 0.000404 -0.000166 -0.000534 df S 9.885185 15.333658 20.379201 -0.000082 0.000258 -0.000055 df S 28.535117 18.401475 6.090117 -0.000178 0.000399 0.000063 df Au 24.092307 16.939810 13.308448 -0.000157 -0.000286 -0.000232 df Au 21.869929 19.526041 17.756888 0.000558 0.002448 0.000430 df S 24.665943 20.130898 21.312594 -0.000040 -0.001558 -0.001292 df Au 20.166340 21.721831 8.797389 0.002333 -0.000433 -0.000331 df S 21.349575 24.317419 5.205263 -0.002301 0.002314 0.001381 df Au 23.434997 13.264059 17.052680 0.001172 -0.002680 0.002307 df S 21.212221 31.355211 10.297879 -0.000428 0.000191 0.000683 df S 20.352653 28.456358 20.399261 -0.000027 -0.000500 0.000131 df Au 19.795069 13.363019 13.296070 0.000365 0.000276 -0.000511 df S 26.438396 12.861557 20.469574 0.000078 -0.000351 -0.000124 df Au 24.436793 11.795644 11.875865 -0.002648 0.003058 -0.002242 df S 28.584959 10.642802 10.427275 0.000163 0.000294 0.000789 df S 31.665924 18.615786 16.162338 -0.000126 -0.000748 -0.000828 df Au 15.891928 10.338468 14.617086 0.001520 0.002412 0.002879 df S 12.287057 7.960419 16.049857 -0.001072 0.000411 -0.001096 df S 13.712682 10.911902 6.032495 0.000463 -0.000086 0.000306 df S 14.511166 27.411200 6.005114 -0.000070 0.000117 -0.000292 df Au 17.881735 15.989044 17.746085 0.002473 -0.001385 0.000215 df S 16.996925 13.172704 21.246662 -0.001468 -0.000165 -0.000347 df Au 20.763101 16.421540 8.809704 -0.001712 -0.002239 -0.000362 df S 22.443860 14.136545 5.218245 0.001298 0.001161 0.000996 df Au 12.984128 25.784463 14.597957 0.000891 -0.001660 0.002320 df Au 9.952956 17.653214 11.809031 0.004054 0.001117 -0.001727 df S 6.881623 14.626821 10.329303 -0.000029 -0.000274 0.000570 df S 12.755901 30.068487 16.086794 0.000883 0.000504 -0.000959 df Au 11.067901 11.658527 18.184707 0.000307 0.000066 -0.000046 df Au 10.280689 12.708137 8.205553 -0.000447 -0.000243 -0.000083 df Au 16.564087 29.267373 18.227349 0.000084 -0.000028 0.000132 df Au 17.815138 29.388615 8.216769 0.000069 -0.000315 0.000265 df Au 29.051081 15.731816 18.305031 0.000026 0.000064 0.000082 df Au 28.600552 14.527518 8.268231 0.000189 -0.000195 -0.000098 df Au 21.291488 10.312870 7.184371 0.000733 -0.000927 -0.001122 df S 19.893879 6.483578 8.972401 -0.000598 0.000651 0.000907 df Au 20.842526 7.089173 13.275151 0.000010 0.000000 0.000101 df Au 19.396442 10.000838 19.262628 0.000258 0.000024 0.000011 df S 21.931830 6.753064 17.571918 -0.000253 0.000588 -0.000384 df Au 25.278409 25.109417 7.126196 0.001776 -0.002427 -0.002383 df S 29.235641 26.019765 8.952684 -0.001022 0.000798 0.001570 df Au 28.162133 26.454013 13.242014 0.000117 -0.000122 0.000048 df Au 26.351403 23.743613 19.339578 0.001460 0.000128 0.001249 df S 27.870148 27.520994 17.545325 -0.001166 -0.000173 -0.000950 df Au 10.266623 21.125761 7.132119 -0.001239 -0.000293 -0.001363 df S 7.601022 24.230639 8.879162 0.001369 0.000180 0.001128 df Au 7.708193 23.144744 13.187259 -0.000216 -0.000206 -0.000153 df Au 10.945115 22.807271 19.270386 -0.000501 -0.003056 0.001331 df S 6.884391 22.386420 17.487992 0.000525 0.001296 -0.001100 df Au 18.896666 18.904734 13.266914 -0.000264 0.000429 0.000226 df C 4.987572 16.098251 7.816272 -0.000339 0.000065 -0.000311 df C 13.373440 7.477253 6.419996 0.000124 -0.000532 -0.000230 df C 6.468607 15.655089 19.825314 -0.000376 -0.000281 -0.000111 df C 13.332244 5.811056 18.572752 -0.000201 -0.000101 0.000402 df C 5.039305 25.128540 18.547619 -0.000400 0.000270 0.000104 df C 4.365325 23.449146 7.879359 -0.000659 0.000209 -0.000113 df C 14.622505 20.176670 2.760182 0.000211 0.000306 -0.000175 df C 14.839959 20.898036 23.760839 0.000083 -0.000458 0.000133 df C 10.359325 30.241688 18.595580 -0.000209 0.000082 0.000372 df C 22.318225 31.263846 19.817620 -0.000035 0.000556 -0.000170 df C 23.368828 32.237176 7.719780 0.000066 0.000106 -0.000471 df C 11.738181 29.447086 6.495022 0.000083 0.000358 0.000093 df C 22.110903 21.970830 2.749704 0.000242 -0.000573 -0.000348 df C 30.084646 29.223889 7.917129 0.000345 0.000420 -0.000148 df C 31.174793 27.846953 18.569047 0.000370 0.000143 0.000026 df C 22.552219 21.442247 23.746637 -0.000257 0.000560 0.000456 df C 33.013267 20.619805 18.661107 0.000303 0.000051 0.000277 df C 27.890326 9.757186 19.904747 -0.000063 -0.000133 -0.000212 df C 28.275891 8.241529 7.937488 0.000156 -0.000353 -0.000168 df C 31.679355 19.790655 6.590923 0.000572 0.000208 -0.000128 df C 19.989631 14.553071 2.787799 -0.000450 -0.000054 -0.000195 df C 22.118648 4.031381 7.922759 0.000224 -0.000180 -0.000018 df C 20.530313 3.755358 18.623595 0.000024 -0.000301 0.000330 df C 19.120207 14.327360 23.747825 -0.000161 0.000042 -0.000068 df H 4.108874 14.594276 6.691365 0.000077 0.000036 0.000053 df H 6.155816 17.311209 6.606533 0.000042 0.000109 0.000025 df H 3.511832 17.223734 8.741507 -0.000028 0.000002 0.000021 df H 13.054142 6.973969 8.403027 -0.000004 0.000051 -0.000006 df H 15.132778 6.603845 5.758810 -0.000024 0.000065 -0.000015 df H 11.776019 6.856383 5.252849 -0.000054 0.000028 0.000083 df H 5.498156 14.240564 20.990678 -0.000013 0.000025 -0.000006 df H 6.001531 15.384153 17.826536 -0.000033 0.000098 0.000013 df H 5.923158 17.568869 20.407876 0.000029 0.000069 -0.000045 df H 14.161116 4.143549 17.659051 0.000142 0.000021 0.000037 df H 11.674771 5.244578 19.682502 -0.000012 -0.000080 -0.000083 df H 14.738572 6.720787 19.793635 0.000141 -0.000015 -0.000103 df H 4.890714 25.025628 20.613336 -0.000023 -0.000199 0.000003 df H 3.153986 24.965867 17.698188 -0.000016 -0.000221 0.000080 df H 5.924391 26.907696 17.981497 -0.000006 -0.000035 0.000037 df H 3.832232 21.543626 8.475086 0.000034 -0.000048 -0.000114 df H 4.289670 23.591687 5.811894 0.000161 -0.000161 -0.000030 df H 3.094903 24.847483 8.733418 0.000091 0.000059 -0.000043 df H 13.271005 20.550154 1.232138 0.000036 0.000100 -0.000042 df H 16.203453 19.048788 2.035343 -0.000065 -0.000133 -0.000121 df H 15.313038 21.961400 3.551838 0.000102 0.000008 0.000098 df H 16.749164 20.809401 24.562999 0.000040 0.000104 0.000150 df H 14.293431 19.058588 22.983434 0.000058 -0.000028 0.000005 df H 13.493375 21.479263 25.226910 -0.000092 -0.000084 -0.000049 df H 10.438286 28.576378 19.826542 0.000003 -0.000025 -0.000070 df H 8.507846 30.355805 17.667960 0.000003 -0.000044 -0.000009 df H 10.690555 31.965878 19.700683 -0.000018 0.000021 -0.000011 df H 22.315655 31.779580 17.812130 0.000083 0.000009 -0.000052 df H 24.250957 30.801073 20.406463 0.000060 -0.000098 -0.000046 df H 21.569724 32.822754 20.962781 0.000024 0.000023 -0.000003 df H 22.471037 33.740701 6.609666 0.000054 0.000058 0.000113 df H 23.797479 30.609096 6.511733 -0.000022 -0.000013 0.000093 df H 25.107997 32.958992 8.588697 0.000021 -0.000062 0.000021 df H 10.070068 28.382268 5.879069 -0.000065 -0.000098 0.000121 df H 11.979649 31.146818 5.331700 -0.000112 -0.000039 -0.000077 df H 11.527510 29.961793 8.489369 -0.000010 -0.000010 -0.000043 df H 23.205119 22.913962 1.262539 0.000029 0.000043 0.000077 df H 20.310755 21.298973 1.972677 -0.000108 -0.000070 0.000076 df H 23.195873 20.389840 3.531556 -0.000080 -0.000059 -0.000005 df H 30.272449 29.185295 5.852318 -0.000078 -0.000175 -0.000029 df H 31.908979 29.692770 8.784575 0.000040 -0.000168 -0.000049 df H 28.655262 30.605273 8.478218 0.000037 -0.000049 -0.000078 df H 31.927495 29.574631 17.702889 -0.000085 0.000066 -0.000037 df H 32.310395 26.216192 18.001833 0.000027 0.000037 0.000076 df H 31.177480 28.033918 20.634585 -0.000182 -0.000062 -0.000004 df H 21.356565 19.882582 24.405413 -0.000019 -0.000072 -0.000044 df H 21.379822 22.970904 22.986677 -0.000119 -0.000091 -0.000080 df H 23.716551 22.141239 25.313860 -0.000048 -0.000035 0.000028 df H 34.035290 22.164100 17.727869 -0.000116 0.000083 0.000013 df H 34.342944 19.475976 19.768031 0.000068 0.000043 -0.000089 df H 31.530795 21.387045 19.889502 -0.000085 0.000029 -0.000035 df H 28.353196 9.492625 17.904204 0.000157 0.000037 0.000020 df H 26.527294 8.314040 20.499728 0.000096 0.000086 -0.000040 df H 29.607972 9.639921 21.060542 -0.000023 -0.000075 0.000054 df H 28.006768 6.412246 8.875975 0.000053 0.000006 -0.000063 df H 30.034567 8.210112 6.839819 -0.000030 0.000036 0.000038 df H 26.665045 8.647440 6.697611 -0.000089 0.000063 0.000033 df H 31.595289 21.764342 5.963444 -0.000074 0.000050 0.000010 df H 33.037636 18.727335 5.440073 -0.000082 0.000012 0.000045 df H 32.220540 19.726163 8.588092 -0.000069 0.000029 -0.000040 df H 20.347068 13.196867 1.260322 0.000049 0.000156 -0.000069 df H 20.180377 16.483498 2.060128 0.000117 -0.000030 -0.000049 df H 18.094501 14.264809 3.571180 -0.000060 0.000062 0.000119 df H 21.977671 3.895238 5.858141 -0.000143 0.000022 -0.000041 df H 21.523978 2.242355 8.786403 -0.000214 0.000041 -0.000109 df H 24.058536 4.479553 8.475331 -0.000107 -0.000019 -0.000044 df H 20.737874 3.652256 20.684474 0.000138 0.000072 0.000067 df H 21.603331 2.222804 17.730066 0.000159 0.000111 0.000060 df H 18.535660 3.625350 18.099472 0.000048 -0.000004 -0.000002 df H 21.004449 14.752026 23.000233 0.000085 0.000015 0.000059 df H 19.256206 12.866975 25.213938 0.000139 -0.000043 -0.000031 df H 18.257698 16.037020 24.542731 -0.000023 0.000006 0.000067 df binding energy -20.8635688Ha -567.72683eV -13092.349kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.3536117Ha Electrostatic = -1.7837869Ha Exchange-correlation = 7.3659232Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3980156Ha ===================== Total DFT-D energy = -18979.0459788Ha Total Energy Binding E Time Iter Ef -18979.045979Ha -20.8635688Ha 8.1m 14 Df binding energy extrapolated to T=0K -20.8635688 Ha -567.72683 eV Evaluating last optimization step: Predicted energy change = -0.737E-04 Ha Actual energy change = -0.110E-03 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.897810 11.226059 9.378635 2 S 7.871489 12.354989 11.263963 3 Au 8.398740 9.823449 4.638026 4 S 6.899423 9.657876 2.744417 5 Au 9.523482 12.887278 7.007247 6 Au 11.384778 13.576385 8.990335 7 Au 7.556011 12.935304 5.012846 8 Au 7.728300 8.141123 6.994534 9 Au 6.207090 9.384128 8.979372 10 Au 8.696701 6.420134 5.019481 11 Au 12.322729 11.869706 7.032018 12 Au 14.735275 10.875623 7.763081 13 Au 11.800952 14.401817 6.248341 14 Au 13.789628 10.627314 5.047366 15 Au 7.209372 11.053668 7.007426 16 S 5.231014 8.114223 10.784209 17 S 15.100134 9.737641 3.222751 18 Au 12.749100 8.964162 7.042528 19 Au 11.573068 10.332736 9.396540 20 S 13.052655 10.652812 11.278139 21 Au 10.671567 11.494698 4.655378 22 S 11.297709 12.868224 2.754506 23 Au 12.401266 7.019038 9.023890 24 S 11.225024 16.592463 5.449403 25 S 10.770160 15.058456 10.794824 26 Au 10.475099 7.071405 7.035977 27 S 13.990597 6.806043 10.832032 28 Au 12.931394 6.241986 6.284437 29 S 15.126509 5.631928 5.517876 30 S 16.756886 9.851050 8.552741 31 Au 8.409646 5.470881 7.735029 32 S 6.502030 4.212472 8.493219 33 S 7.256439 5.774330 3.192259 34 S 7.678978 14.505382 3.177770 35 Au 9.462607 8.461038 9.390824 36 S 8.994386 6.970695 11.243249 37 Au 10.987360 8.689905 4.661895 38 S 11.876779 7.480737 2.761376 39 Au 6.870904 13.644550 7.724906 40 Au 5.266877 9.341679 6.249070 41 S 3.641598 7.740181 5.466032 42 S 6.750132 15.911558 8.512765 43 Au 5.856881 6.169427 9.622932 44 Au 5.440306 6.724856 4.342192 45 Au 8.765337 15.487627 9.645498 46 Au 9.427365 15.551785 4.348127 47 Au 15.373170 8.324919 9.686605 48 Au 15.134760 7.687631 4.375360 49 Au 11.266970 5.457336 3.801806 50 S 10.527388 3.430961 4.747990 51 Au 11.029390 3.751429 7.024907 52 Au 10.264155 5.292216 10.193344 53 S 11.605825 3.573568 9.298659 54 Au 13.376758 13.287331 3.771020 55 S 15.470835 13.769067 4.737557 56 Au 14.902759 13.998861 7.007372 57 Au 13.944562 12.564579 10.234064 58 S 14.748247 14.563483 9.284586 59 Au 5.432863 11.179271 3.774155 60 S 4.022287 12.822302 4.698650 61 Au 4.079000 12.247671 6.978397 62 Au 5.791905 12.069088 10.197449 63 S 3.643063 11.846383 9.254247 64 Au 9.999685 10.003955 7.020549 65 C 2.639309 8.518828 4.136193 66 C 7.076920 3.956792 3.397315 67 C 3.423039 8.284317 10.491104 68 C 7.055119 3.075079 9.828277 69 C 2.666685 13.297451 9.814977 70 C 2.310031 12.408754 4.169577 71 C 7.737897 10.677034 1.460625 72 C 7.852968 11.058764 12.573694 73 C 5.481919 16.003212 9.840357 74 C 11.810296 16.544115 10.487033 75 C 12.366251 17.059179 4.085132 76 C 6.211578 15.582727 3.437018 77 C 11.700586 11.626462 1.455081 78 C 15.920109 15.464616 4.189564 79 C 16.496990 14.735973 9.826316 80 C 11.934120 11.346749 12.566179 81 C 17.469869 10.911531 9.875033 82 C 14.758925 5.163280 10.533138 83 C 14.962957 4.361229 4.200338 84 C 16.763993 10.472764 3.487766 85 C 10.578057 7.701153 1.475240 86 C 11.704684 2.133315 4.192544 87 C 10.864174 1.987250 9.855182 88 C 10.117978 7.581713 12.566808 89 H 2.174322 7.722958 3.540918 90 H 3.257517 9.160698 3.496027 91 H 1.858381 9.114407 4.625806 92 H 6.907954 3.690465 4.446691 93 H 8.007922 3.494604 3.047431 94 H 6.231601 3.628241 2.779688 95 H 2.909499 7.535782 11.107789 96 H 3.175873 8.140943 9.433397 97 H 3.134400 9.297045 10.799383 98 H 7.493740 2.192672 9.344767 99 H 6.178023 2.775311 10.415532 100 H 7.799317 3.556487 10.474341 101 H 2.588054 13.242992 10.908108 102 H 1.669018 13.211368 9.365478 103 H 3.135053 14.238939 9.515399 104 H 2.027930 11.400396 4.484822 105 H 2.269996 12.484183 3.075522 106 H 1.637752 13.148722 4.621526 107 H 7.022714 10.874673 0.652019 108 H 8.574498 10.080184 1.077057 109 H 8.103311 11.621472 1.879552 110 H 8.863276 11.011861 12.998179 111 H 7.563758 10.085371 12.162310 112 H 7.140386 11.366337 13.349506 113 H 5.523703 15.121968 10.491754 114 H 4.502158 16.063600 9.349482 115 H 5.657198 16.915614 10.425152 116 H 11.808936 16.817029 9.425773 117 H 12.833054 16.299226 10.798635 118 H 11.414206 17.369053 11.093026 119 H 11.891161 17.854810 3.497684 120 H 12.593084 16.197636 3.445861 121 H 13.286580 17.441148 4.544943 122 H 5.328850 15.019249 3.111070 123 H 6.339357 16.482186 2.821414 124 H 6.100095 15.855098 4.492381 125 H 12.279620 12.125546 0.668107 126 H 10.747988 11.270931 1.043896 127 H 12.274728 10.789839 1.868819 128 H 16.019490 15.444193 3.096913 129 H 16.885505 15.712737 4.648597 130 H 15.163712 16.195613 4.486480 131 H 16.895303 15.650220 9.367965 132 H 17.097925 13.873011 9.526160 133 H 16.498412 14.834911 10.919352 134 H 11.301407 10.521409 12.914788 135 H 11.313715 12.155679 12.164026 136 H 12.550258 11.716639 13.395518 137 H 18.010700 11.728737 9.381184 138 H 18.173504 10.306243 10.460792 139 H 16.685378 11.317537 10.525071 140 H 15.003865 5.023281 9.474497 141 H 14.037639 4.399601 10.847989 142 H 15.667864 5.101227 11.144759 143 H 14.820543 3.393215 4.696964 144 H 15.893609 4.344604 3.619476 145 H 14.110534 4.576028 3.544223 146 H 16.719507 11.517194 3.155719 147 H 17.482764 9.910079 2.878763 148 H 17.050375 10.438636 4.544622 149 H 10.767205 6.983481 0.666933 150 H 10.678995 8.722691 1.090173 151 H 9.575198 7.548612 1.889787 152 H 11.630083 2.061271 3.099995 153 H 11.389999 1.186603 4.649564 154 H 12.731229 2.370477 4.484952 155 H 10.974010 1.932691 10.945752 156 H 11.431990 1.176257 9.382347 157 H 9.808649 1.918453 9.577828 158 H 11.115076 7.806436 12.171199 159 H 10.189945 6.808910 13.342642 160 H 9.661558 8.486426 12.987454 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.680E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.136307 Norm of Displacement of Cartesian Coordinates: 0.188332 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 18 -18979.0459788 -0.0001095 0.000892 0.034383 Step 18 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.109546E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.892480E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.343828E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.647608Ha -20.4651982Ha 1.52E-02 8.2m 1 Ef -18978.640510Ha -20.4580995Ha 1.19E-02 8.2m 2 Ef -18978.648752Ha -20.4663423Ha 2.44E-03 8.2m 3 Ef -18978.648110Ha -20.4656997Ha 1.17E-03 8.2m 4 Ef -18978.648021Ha -20.4656114Ha 8.23E-04 8.3m 5 Ef -18978.647982Ha -20.4655723Ha 5.47E-04 8.3m 6 Ef -18978.647981Ha -20.4655710Ha 9.08E-05 8.3m 7 Ef -18978.648001Ha -20.4655910Ha 3.88E-05 8.3m 8 Ef -18978.648006Ha -20.4655956Ha 1.86E-05 8.3m 9 Ef -18978.648007Ha -20.4655970Ha 1.10E-05 8.4m 10 Ef -18978.648008Ha -20.4655978Ha 6.60E-06 8.4m 11 Ef -18978.648009Ha -20.4655988Ha 2.36E-06 8.4m 12 Ef -18978.648009Ha -20.4655991Ha 1.08E-06 8.4m 13 Ef -18978.648009Ha -20.4655993Ha 6.47E-07 8.4m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16398Ha -4.462eV 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 16.813940 21.212150 17.727669 -0.002427 -0.001083 0.000431 df S 14.873252 23.341140 21.289571 0.001402 0.002704 -0.000868 df Au 15.872604 18.565880 8.761835 -0.000952 0.001927 -0.000626 df S 13.040551 18.254320 5.184384 0.000650 -0.001036 0.001201 df Au 17.994487 24.353393 13.242082 -0.000203 -0.000054 -0.000214 df Au 21.513660 25.660366 16.989700 0.001929 0.002950 0.001767 df Au 14.275622 24.437864 9.472033 -0.002326 0.001340 -0.001288 df Au 14.607159 15.384108 13.214715 -0.000063 0.000067 -0.000148 df Au 11.727085 17.728895 16.966310 -0.003172 -0.000515 0.001948 df Au 16.441598 12.134239 9.483416 -0.000433 -0.003092 -0.001788 df Au 23.286648 22.431947 13.291072 -0.000410 -0.000250 -0.000430 df Au 27.847938 20.557827 14.668719 -0.002072 -0.000486 0.002445 df Au 22.298044 27.216495 11.806751 -0.001285 -0.003216 -0.002143 df Au 26.054607 20.086474 9.534478 0.002719 0.001605 -0.001313 df Au 13.624022 20.885836 13.244242 0.000379 -0.000107 -0.000528 df S 9.875439 15.334367 20.378287 -0.000282 0.000305 0.000033 df S 28.526761 18.404976 6.081352 0.000270 0.000409 0.000015 df Au 24.093697 16.943649 13.310244 -0.000126 -0.000313 -0.000228 df Au 21.867710 19.528655 17.762824 0.000403 0.002374 0.000635 df S 24.660843 20.135716 21.317765 -0.000271 -0.001455 -0.001197 df Au 20.166412 21.721797 8.796467 0.002235 -0.000517 -0.000436 df S 21.349631 24.314302 5.202892 -0.002335 0.002144 0.001307 df Au 23.438248 13.264467 17.053521 0.001107 -0.002649 0.002173 df S 21.209550 31.356382 10.294476 -0.000264 0.000370 0.000648 df S 20.364507 28.463591 20.403149 0.000227 -0.000297 0.000174 df Au 19.795485 13.368762 13.300945 0.000365 0.000306 -0.000371 df S 26.443368 12.854539 20.470332 0.000109 -0.000445 0.000039 df Au 24.435414 11.797259 11.879875 -0.002474 0.003046 -0.002212 df S 28.579102 10.650069 10.423347 0.000051 0.000316 0.000549 df S 31.663614 18.620728 16.165615 -0.000141 -0.000590 -0.000738 df Au 15.897287 10.337025 14.617593 0.001435 0.002325 0.002965 df S 12.295798 7.960603 16.054972 -0.000923 0.000371 -0.001068 df S 13.726474 10.910850 6.023956 0.000348 -0.000447 0.000292 df S 14.509876 27.403346 6.001926 -0.000163 0.000195 -0.000367 df Au 17.886462 15.990753 17.752700 0.002577 -0.001238 0.000410 df S 17.007833 13.166909 21.245473 -0.001529 -0.000056 -0.000474 df Au 20.761301 16.423367 8.807634 -0.001763 -0.002200 -0.000599 df S 22.439144 14.138050 5.217486 0.001174 0.001169 0.001082 df Au 12.981204 25.781485 14.596767 0.000875 -0.001673 0.002285 df Au 9.952326 17.652532 11.809830 0.003938 0.001043 -0.001698 df S 6.893250 14.623349 10.318251 0.000067 -0.000231 0.000367 df S 12.759753 30.061677 16.094121 0.000765 0.000416 -0.000851 df Au 11.066875 11.658930 18.185399 0.000336 -0.000001 -0.000131 df Au 10.295563 12.716570 8.191846 -0.000402 0.000065 -0.000032 df Au 16.570309 29.267429 18.233535 -0.000061 -0.000041 0.000082 df Au 17.813446 29.385087 8.212222 0.000042 -0.000351 0.000214 df Au 29.052527 15.729301 18.303564 0.000094 0.000181 -0.000052 df Au 28.584288 14.531758 8.261669 -0.000135 -0.000274 0.000034 df Au 21.293978 10.313145 7.184293 0.000685 -0.000745 -0.001125 df S 19.903441 6.480068 8.971576 -0.000520 0.000516 0.000877 df Au 20.848989 7.087302 13.274848 0.000034 0.000057 0.000020 df Au 19.405899 9.990435 19.264994 0.000228 -0.000020 0.000148 df S 21.936979 6.738271 17.571980 -0.000123 0.000342 -0.000413 df Au 25.276833 25.115548 7.125201 0.001672 -0.002372 -0.002381 df S 29.232703 26.029954 8.956849 -0.000839 0.000934 0.001625 df Au 28.158074 26.459116 13.246339 0.000124 -0.000099 0.000097 df Au 26.349387 23.747988 19.345248 0.001383 0.000055 0.001226 df S 27.875493 27.523880 17.550487 -0.000951 -0.000077 -0.000976 df Au 10.262921 21.122931 7.132461 -0.001056 -0.000388 -0.001241 df S 7.591177 24.227402 8.874426 0.001100 0.000192 0.001095 df Au 7.710043 23.147917 13.183555 -0.000168 -0.000187 -0.000149 df Au 10.943077 22.811233 19.270259 -0.000497 -0.002854 0.001265 df S 6.882398 22.397414 17.484464 0.000336 0.001430 -0.001150 df Au 18.896975 18.906550 13.269150 -0.000287 0.000418 0.000253 df C 4.989217 16.097666 7.816160 -0.000237 0.000103 -0.000227 df C 13.385137 7.477376 6.410694 0.000385 -0.000485 -0.000235 df C 6.460042 15.658883 19.820357 -0.000402 -0.000135 -0.000204 df C 13.337957 5.812715 18.580096 -0.000051 -0.000212 0.000255 df C 5.042674 25.144565 18.536476 -0.000226 0.000116 0.000256 df C 4.351682 23.446334 7.888629 -0.000707 0.000373 -0.000181 df C 14.619505 20.184886 2.758667 0.000321 0.000034 -0.000254 df C 14.836512 20.891419 23.763669 0.000014 -0.000311 0.000264 df C 10.362655 30.236503 18.601215 -0.000396 -0.000069 0.000119 df C 22.330459 31.270164 19.821518 0.000171 0.000472 -0.000280 df C 23.368834 32.238882 7.719717 0.000189 -0.000020 -0.000281 df C 11.734920 29.438521 6.483464 -0.000191 0.000118 0.000132 df C 22.112447 21.968189 2.748261 0.000245 -0.000556 -0.000280 df C 30.080787 29.235411 7.927710 0.000249 0.000276 -0.000277 df C 31.183349 27.846235 18.561768 0.000293 0.000218 0.000108 df C 22.545557 21.442197 23.751647 -0.000255 0.000341 0.000452 df C 33.009052 20.620971 18.667248 0.000178 0.000192 0.000040 df C 27.887516 9.745890 19.905038 0.000057 -0.000315 -0.000256 df C 28.271445 8.238091 7.945619 0.000153 -0.000266 -0.000065 df C 31.670199 19.794654 6.576353 0.000318 0.000457 -0.000110 df C 19.982934 14.552106 2.789202 -0.000392 0.000133 -0.000067 df C 22.129716 4.025919 7.931057 0.000059 -0.000194 0.000009 df C 20.522512 3.744581 18.617511 0.000065 -0.000288 0.000409 df C 19.132812 14.319969 23.746594 0.000030 -0.000237 -0.000060 df H 4.105038 14.594923 6.693876 0.000031 0.000032 0.000097 df H 6.151838 17.312019 6.602838 0.000007 0.000079 0.000080 df H 3.516960 17.221917 8.748402 -0.000044 -0.000014 0.000004 df H 13.067641 6.972565 8.393678 -0.000095 0.000045 -0.000005 df H 15.142316 6.604151 5.744215 -0.000081 0.000147 -0.000091 df H 11.784807 6.858451 5.246224 -0.000106 0.000022 0.000108 df H 5.487511 14.245820 20.985925 -0.000010 0.000036 0.000040 df H 5.994820 15.386948 17.821345 -0.000000 0.000037 0.000012 df H 5.916400 17.572861 20.403462 0.000052 0.000016 0.000043 df H 14.146023 4.134465 17.668145 0.000021 0.000021 0.000013 df H 11.682473 5.265919 19.702707 0.000010 0.000011 0.000006 df H 14.756987 6.716709 19.790416 0.000079 -0.000012 -0.000083 df H 4.878846 25.039207 20.600852 -0.000034 -0.000213 -0.000024 df H 3.162751 24.993106 17.672631 -0.000026 -0.000166 -0.000005 df H 5.937825 26.921154 17.977953 -0.000057 -0.000011 -0.000049 df H 3.827525 21.533001 8.467708 0.000027 -0.000100 -0.000080 df H 4.260566 23.612388 5.823427 0.000145 -0.000150 -0.000035 df H 3.084924 24.832262 8.767801 0.000156 -0.000002 0.000061 df H 13.260332 20.573794 1.241322 -0.000034 0.000253 0.000018 df H 16.192428 19.055078 2.019967 -0.000083 -0.000087 -0.000058 df H 15.320852 21.963552 3.554937 0.000075 0.000052 0.000053 df H 16.749308 20.791076 24.555771 0.000046 0.000072 0.000118 df H 14.278691 19.054716 22.987488 0.000168 -0.000079 -0.000044 df H 13.499920 21.479213 25.235996 -0.000087 -0.000064 -0.000069 df H 10.436752 28.568636 19.828999 0.000112 0.000057 0.000010 df H 8.512055 30.362302 17.673592 0.000041 0.000031 -0.000015 df H 10.700959 31.955414 19.712657 0.000015 0.000008 0.000049 df H 22.328538 31.785594 17.816100 -0.000004 0.000007 -0.000020 df H 24.261870 30.808142 20.414483 -0.000006 -0.000068 0.000067 df H 21.580132 32.828687 20.966149 0.000022 0.000002 0.000043 df H 22.466066 33.732149 6.599576 0.000046 0.000058 0.000092 df H 23.810047 30.608537 6.518993 -0.000106 0.000016 0.000021 df H 25.100417 32.976141 8.590851 -0.000006 -0.000002 0.000023 df H 10.070633 28.379006 5.849001 -0.000010 -0.000055 0.000040 df H 11.987949 31.143979 5.330956 -0.000048 -0.000003 -0.000022 df H 11.512525 29.945741 8.478364 0.000092 0.000097 -0.000076 df H 23.200780 22.913124 1.257870 -0.000010 0.000052 0.000045 df H 20.312250 21.292245 1.974860 -0.000095 -0.000031 0.000058 df H 23.202615 20.389879 3.528392 -0.000073 -0.000059 -0.000010 df H 30.291967 29.196556 5.865134 -0.000031 -0.000180 -0.000023 df H 31.894350 29.711593 8.813629 -0.000013 -0.000115 0.000010 df H 28.643170 30.613914 8.474493 0.000098 -0.000004 0.000022 df H 31.938506 29.564154 17.679129 -0.000141 -0.000007 -0.000080 df H 32.312032 26.207985 18.002475 0.000042 0.000045 0.000005 df H 31.195173 28.051183 20.625608 -0.000155 -0.000029 -0.000014 df H 21.353226 19.880138 24.410543 -0.000012 -0.000065 -0.000074 df H 21.370295 22.968745 22.991751 -0.000097 -0.000071 -0.000083 df H 23.708658 22.144645 25.318333 -0.000034 0.000022 0.000013 df H 34.046451 22.156902 17.737564 -0.000040 0.000007 0.000029 df H 34.325924 19.471269 19.783538 0.000047 0.000028 -0.000042 df H 31.525255 21.397568 19.888264 -0.000057 -0.000057 0.000025 df H 28.353756 9.482459 17.905191 0.000118 0.000054 0.000027 df H 26.517167 8.307506 20.495106 0.000034 0.000077 -0.000022 df H 29.601313 9.622417 21.065908 -0.000070 -0.000066 0.000101 df H 27.996178 6.414589 8.893363 0.000019 -0.000000 -0.000039 df H 30.033107 8.197166 6.852928 -0.000018 0.000020 0.000041 df H 26.664729 8.639673 6.699213 -0.000053 0.000034 0.000056 df H 31.585868 21.764073 5.936754 -0.000107 -0.000077 -0.000094 df H 33.028405 18.724512 5.431461 -0.000051 -0.000029 0.000084 df H 32.212534 19.738846 8.573512 -0.000015 -0.000082 -0.000042 df H 20.325039 13.179080 1.273089 -0.000018 0.000069 -0.000087 df H 20.186189 16.474599 2.044083 0.000126 -0.000084 -0.000066 df H 18.087618 14.283529 3.578751 -0.000030 0.000029 0.000081 df H 22.005400 3.894076 5.865141 -0.000046 0.000012 -0.000044 df H 21.524178 2.236895 8.786889 -0.000221 0.000068 -0.000091 df H 24.066622 4.467063 8.499497 -0.000077 -0.000047 -0.000013 df H 20.722981 3.640604 20.678862 0.000120 0.000138 0.000022 df H 21.592568 2.208795 17.726047 0.000119 0.000116 0.000036 df H 18.529125 3.621627 18.086890 0.000047 -0.000037 -0.000008 df H 21.019629 14.735661 23.000516 0.000058 0.000113 0.000034 df H 19.258578 12.864378 25.218368 0.000061 0.000020 -0.000010 df H 18.276476 16.036723 24.533881 -0.000011 0.000106 0.000099 df binding energy -20.8636655Ha -567.72947eV -13092.409kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.3254461Ha Electrostatic = -1.8115251Ha Exchange-correlation = 7.3654496Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3980662Ha ===================== Total DFT-D energy = -18979.0460756Ha Total Energy Binding E Time Iter Ef -18979.046076Ha -20.8636655Ha 8.6m 15 Df binding energy extrapolated to T=0K -20.8636655 Ha -567.72947 eV Evaluating last optimization step: Predicted energy change = -0.680E-04 Ha Actual energy change = -0.967E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.897554 11.224986 9.381078 2 S 7.870586 12.351599 11.265956 3 Au 8.399421 9.824640 4.636563 4 S 6.900763 9.659770 2.743458 5 Au 9.522272 12.887261 7.007408 6 Au 11.384539 13.578881 8.990562 7 Au 7.554334 12.931961 5.012384 8 Au 7.729775 8.140919 6.992926 9 Au 6.205706 9.381727 8.978184 10 Au 8.700519 6.421163 5.018408 11 Au 12.322764 11.870475 7.033332 12 Au 14.736494 10.878734 7.762352 13 Au 11.799617 14.402349 6.247863 14 Au 13.787504 10.629304 5.045428 15 Au 7.209522 11.052308 7.008551 16 S 5.225857 8.114597 10.783725 17 S 15.095712 9.739494 3.218113 18 Au 12.749835 8.966193 7.043478 19 Au 11.571894 10.334119 9.399682 20 S 13.049956 10.655362 11.280875 21 Au 10.671606 11.494680 4.654890 22 S 11.297738 12.866575 2.753252 23 Au 12.402987 7.019253 9.024335 24 S 11.223610 16.593083 5.447602 25 S 10.776433 15.062284 10.796881 26 Au 10.475320 7.074444 7.038557 27 S 13.993228 6.802329 10.832433 28 Au 12.930664 6.242840 6.286559 29 S 15.123409 5.635774 5.515798 30 S 16.755663 9.853665 8.554475 31 Au 8.412482 5.470118 7.735297 32 S 6.506656 4.212570 8.495925 33 S 7.263737 5.773773 3.187740 34 S 7.678296 14.501226 3.176083 35 Au 9.465108 8.461942 9.394324 36 S 9.000158 6.967628 11.242620 37 Au 10.986408 8.690871 4.660799 38 S 11.874284 7.481534 2.760975 39 Au 6.869357 13.642974 7.724277 40 Au 5.266544 9.341318 6.249493 41 S 3.647751 7.738343 5.460183 42 S 6.752171 15.907954 8.516642 43 Au 5.856338 6.169640 9.623299 44 Au 5.448177 6.729319 4.334938 45 Au 8.768630 15.487657 9.648771 46 Au 9.426470 15.549918 4.345721 47 Au 15.373935 8.323588 9.685829 48 Au 15.126154 7.689875 4.371887 49 Au 11.268288 5.457481 3.801764 50 S 10.532447 3.429104 4.747553 51 Au 11.032810 3.750438 7.024747 52 Au 10.269160 5.286710 10.194596 53 S 11.608550 3.565739 9.298692 54 Au 13.375924 13.290576 3.770494 55 S 15.469280 13.774459 4.739760 56 Au 14.900611 14.001561 7.009661 57 Au 13.943495 12.566894 10.237064 58 S 14.751075 14.565010 9.287318 59 Au 5.430904 11.177774 3.774336 60 S 4.017078 12.820589 4.696144 61 Au 4.079979 12.249350 6.976437 62 Au 5.790827 12.071185 10.197382 63 S 3.642008 11.852201 9.252380 64 Au 9.999849 10.004915 7.021732 65 C 2.640180 8.518518 4.136134 66 C 7.083109 3.956857 3.392393 67 C 3.418507 8.286324 10.488481 68 C 7.058143 3.075957 9.832163 69 C 2.668468 13.305931 9.809081 70 C 2.302811 12.407266 4.174483 71 C 7.736309 10.681382 1.459824 72 C 7.851144 11.055263 12.575192 73 C 5.483681 16.000468 9.843339 74 C 11.816770 16.547458 10.489096 75 C 12.366254 17.060082 4.085099 76 C 6.209852 15.578194 3.430902 77 C 11.701403 11.625065 1.454317 78 C 15.918067 15.470713 4.195164 79 C 16.501518 14.735593 9.822465 80 C 11.930595 11.346722 12.568830 81 C 17.467638 10.912148 9.878282 82 C 14.757438 5.157303 10.533293 83 C 14.960604 4.359410 4.204641 84 C 16.759147 10.474880 3.480056 85 C 10.574514 7.700643 1.475982 86 C 11.710541 2.130424 4.196935 87 C 10.860045 1.981547 9.851963 88 C 10.124648 7.577801 12.566156 89 H 2.172292 7.723301 3.542247 90 H 3.255413 9.161126 3.494071 91 H 1.861095 9.113446 4.629455 92 H 6.915098 3.689722 4.441743 93 H 8.012969 3.494766 3.039708 94 H 6.236251 3.629336 2.776182 95 H 2.903866 7.538564 11.105273 96 H 3.172322 8.142422 9.430650 97 H 3.130824 9.299158 10.797047 98 H 7.485753 2.187865 9.349580 99 H 6.182098 2.786605 10.426224 100 H 7.809061 3.554329 10.472637 101 H 2.581774 13.250178 10.901501 102 H 1.673656 13.225782 9.351954 103 H 3.142162 14.246061 9.513523 104 H 2.025439 11.394773 4.480918 105 H 2.254594 12.495137 3.081625 106 H 1.632472 13.140667 4.639720 107 H 7.017066 10.887183 0.656880 108 H 8.568664 10.083513 1.068921 109 H 8.107446 11.622611 1.881192 110 H 8.863352 11.002164 12.994354 111 H 7.555958 10.083321 12.164455 112 H 7.143850 11.366310 13.354314 113 H 5.522891 15.117871 10.493054 114 H 4.504386 16.067038 9.352462 115 H 5.662704 16.910077 10.431489 116 H 11.815754 16.820212 9.427874 117 H 12.838829 16.302967 10.802879 118 H 11.419714 17.372193 11.094808 119 H 11.888530 17.850284 3.492345 120 H 12.599734 16.197340 3.449702 121 H 13.282568 17.450222 4.546083 122 H 5.329149 15.017523 3.095158 123 H 6.343749 16.480684 2.821020 124 H 6.092166 15.846604 4.486557 125 H 12.277324 12.125103 0.665636 126 H 10.748780 11.267371 1.045051 127 H 12.278295 10.789859 1.867144 128 H 16.029818 15.450152 3.103695 129 H 16.877763 15.722698 4.663972 130 H 15.157313 16.200186 4.484508 131 H 16.901129 15.644677 9.355392 132 H 17.098791 13.868668 9.526500 133 H 16.507775 14.844047 10.914602 134 H 11.299641 10.520116 12.917503 135 H 11.308673 12.154537 12.166711 136 H 12.546082 11.718441 13.397885 137 H 18.016606 11.724927 9.386315 138 H 18.164497 10.303752 10.468997 139 H 16.682446 11.323106 10.524416 140 H 15.004161 5.017901 9.475019 141 H 14.032280 4.396143 10.845543 142 H 15.664340 5.091964 11.147598 143 H 14.814940 3.394454 4.706165 144 H 15.892836 4.337754 3.626413 145 H 14.110367 4.571918 3.545071 146 H 16.714522 11.517051 3.141595 147 H 17.477879 9.908585 2.874206 148 H 17.046139 10.445347 4.536907 149 H 10.755547 6.974069 0.673690 150 H 10.682071 8.717982 1.081682 151 H 9.571555 7.558518 1.893793 152 H 11.644756 2.060656 3.103699 153 H 11.390105 1.183714 4.649821 154 H 12.735508 2.363868 4.497740 155 H 10.966129 1.926525 10.942783 156 H 11.426295 1.168844 9.380220 157 H 9.805191 1.916483 9.571170 158 H 11.123109 7.797776 12.171349 159 H 10.191200 6.807536 13.344985 160 H 9.671495 8.486269 12.982771 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.636E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.140421 Norm of Displacement of Cartesian Coordinates: 0.179625 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 19 -18979.0460756 -0.0000967 0.001169 0.035527 Step 19 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.967467E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.116870E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.355271E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.647548Ha -20.4651378Ha 1.52E-02 8.6m 1 Ef -18978.640493Ha -20.4580832Ha 1.19E-02 8.6m 2 Ef -18978.648717Ha -20.4663065Ha 2.44E-03 8.7m 3 Ef -18978.648080Ha -20.4656698Ha 1.17E-03 8.7m 4 Ef -18978.647991Ha -20.4655805Ha 8.18E-04 8.7m 5 Ef -18978.647953Ha -20.4655430Ha 5.45E-04 8.7m 6 Ef -18978.647953Ha -20.4655432Ha 9.07E-05 8.7m 7 Ef -18978.647973Ha -20.4655633Ha 3.91E-05 8.8m 8 Ef -18978.647978Ha -20.4655679Ha 1.86E-05 8.8m 9 Ef -18978.647979Ha -20.4655693Ha 1.10E-05 8.8m 10 Ef -18978.647980Ha -20.4655701Ha 6.65E-06 8.8m 11 Ef -18978.647981Ha -20.4655711Ha 2.36E-06 8.8m 12 Ef -18978.647981Ha -20.4655715Ha 1.08E-06 8.9m 13 Ef -18978.647982Ha -20.4655716Ha 6.45E-07 8.9m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16395Ha -4.461eV Energy of Lowest Unoccupied Molecular Orbital: -0.11365Ha -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 16.813509 21.209410 17.730931 -0.002286 -0.001212 0.000533 df S 14.872964 23.332618 21.293532 0.001394 0.002335 -0.000798 df Au 15.873857 18.567498 8.759643 -0.000834 0.001884 -0.000673 df S 13.043793 18.257127 5.181656 0.000834 -0.000867 0.001075 df Au 17.992197 24.352916 13.242567 -0.000293 -0.000041 -0.000251 df Au 21.511400 25.664193 16.990419 0.001914 0.002880 0.001766 df Au 14.273825 24.429207 9.470685 -0.002341 0.001248 -0.001287 df Au 14.609878 15.383346 13.211772 -0.000021 0.000055 -0.000261 df Au 11.725581 17.723741 16.964577 -0.003117 -0.000515 0.001847 df Au 16.448905 12.137021 9.480859 -0.000367 -0.003044 -0.001879 df Au 23.285605 22.433101 13.293880 -0.000326 -0.000301 -0.000383 df Au 27.848243 20.563074 14.667137 -0.002006 -0.000528 0.002503 df Au 22.294614 27.216301 11.806276 -0.001255 -0.003259 -0.002144 df Au 26.049017 20.090061 9.531176 0.002727 0.001608 -0.001411 df Au 13.623893 20.882219 13.246266 0.000363 -0.000030 -0.000515 df S 9.869687 15.331918 20.377764 -0.000581 0.000214 0.000043 df S 28.516200 18.406919 6.073699 0.000614 0.000307 -0.000011 df Au 24.094632 16.947697 13.311953 -0.000079 -0.000237 -0.000194 df Au 21.864612 19.530313 17.767001 0.000184 0.002280 0.000715 df S 24.655564 20.139468 21.321403 -0.000591 -0.001259 -0.000982 df Au 20.165973 21.720988 8.796079 0.002117 -0.000639 -0.000484 df S 21.349512 24.310725 5.201349 -0.002236 0.001805 0.001183 df Au 23.441878 13.265247 17.053533 0.001076 -0.002596 0.002057 df S 21.203989 31.354867 10.289269 -0.000176 0.000497 0.000502 df S 20.371405 28.469470 20.406564 0.000437 0.000095 0.000107 df Au 19.796028 13.374144 13.304905 0.000301 0.000320 -0.000276 df S 26.449927 12.851339 20.469075 0.000288 -0.000534 0.000070 df Au 24.434171 11.798550 11.882285 -0.002314 0.002986 -0.002204 df S 28.573617 10.656985 10.417083 -0.000047 0.000362 0.000260 df S 31.661277 18.626751 16.166478 -0.000175 -0.000438 -0.000538 df Au 15.903164 10.336636 14.618755 0.001344 0.002277 0.003058 df S 12.306553 7.959792 16.060186 -0.000731 0.000344 -0.000887 df S 13.738174 10.912746 6.015890 0.000122 -0.000737 0.000273 df S 14.509840 27.391052 5.997292 -0.000251 0.000351 -0.000311 df Au 17.889540 15.992826 17.758399 0.002667 -0.001040 0.000594 df S 17.016631 13.166453 21.247093 -0.001486 0.000133 -0.000528 df Au 20.758685 16.425193 8.805947 -0.001853 -0.002100 -0.000739 df S 22.432550 14.141138 5.214909 0.000919 0.001175 0.001062 df Au 12.979731 25.776747 14.596406 0.000929 -0.001690 0.002261 df Au 9.951778 17.650608 11.809624 0.003791 0.000936 -0.001734 df S 6.904328 14.619629 10.306815 0.000213 -0.000170 0.000096 df S 12.762000 30.053592 16.099610 0.000615 0.000267 -0.000616 df Au 11.067707 11.658128 18.184703 0.000372 -0.000031 -0.000235 df Au 10.311532 12.726518 8.180908 -0.000302 0.000285 0.000019 df Au 16.575558 29.267259 18.235101 -0.000199 -0.000071 -0.000017 df Au 17.812168 29.377882 8.204334 0.000041 -0.000412 0.000144 df Au 29.054293 15.727513 18.297711 0.000121 0.000256 -0.000207 df Au 28.569272 14.536313 8.255888 -0.000308 -0.000280 0.000139 df Au 21.295781 10.315303 7.183472 0.000662 -0.000599 -0.001118 df S 19.913149 6.478717 8.970491 -0.000370 0.000369 0.000771 df Au 20.854534 7.088189 13.274993 -0.000003 0.000079 -0.000028 df Au 19.412021 9.984847 19.268948 0.000116 -0.000083 0.000219 df S 21.940322 6.728996 17.573532 0.000030 0.000050 -0.000326 df Au 25.274447 25.121106 7.124297 0.001571 -0.002303 -0.002369 df S 29.228341 26.039977 8.959899 -0.000705 0.001154 0.001569 df Au 28.152605 26.464810 13.250064 0.000125 -0.000071 0.000122 df Au 26.345592 23.752470 19.350707 0.001337 0.000011 0.001242 df S 27.878568 27.526896 17.555892 -0.000692 0.000006 -0.000943 df Au 10.260534 21.119243 7.133066 -0.000943 -0.000476 -0.001089 df S 7.583516 24.223492 8.870076 0.000694 0.000199 0.000915 df Au 7.714215 23.149561 13.181074 -0.000108 -0.000138 -0.000105 df Au 10.943454 22.812789 19.270977 -0.000453 -0.002671 0.001236 df S 6.883061 22.405649 17.482876 0.000175 0.001579 -0.001082 df Au 18.896890 18.908043 13.270985 -0.000290 0.000439 0.000287 df C 4.996424 16.095673 7.811167 -0.000030 0.000097 -0.000023 df C 13.389625 7.482415 6.409023 0.000472 -0.000185 -0.000161 df C 6.455877 15.661406 19.820440 -0.000273 0.000058 -0.000213 df C 13.344385 5.813969 18.587528 0.000098 -0.000295 -0.000001 df C 5.052712 25.160068 18.526274 0.000016 -0.000122 0.000316 df C 4.342932 23.440443 7.896244 -0.000433 0.000308 -0.000158 df C 14.615161 20.190217 2.754744 0.000296 -0.000216 -0.000279 df C 14.832598 20.882651 23.765092 -0.000052 -0.000099 0.000271 df C 10.368581 30.232538 18.607854 -0.000419 -0.000153 -0.000175 df C 22.340666 31.273019 19.831838 0.000302 0.000219 -0.000278 df C 23.368535 32.238955 7.721086 0.000241 -0.000119 0.000021 df C 11.732843 29.425081 6.467361 -0.000391 -0.000157 0.000088 df C 22.112959 21.968577 2.745892 0.000132 -0.000340 -0.000121 df C 30.073809 29.246106 7.936618 0.000061 0.000015 -0.000335 df C 31.188677 27.841378 18.556934 0.000049 0.000174 0.000129 df C 22.542852 21.439940 23.757463 -0.000164 -0.000000 0.000300 df C 33.003927 20.621941 18.671837 -0.000018 0.000263 -0.000225 df C 27.886334 9.738432 19.908661 0.000147 -0.000374 -0.000191 df C 28.264894 8.240863 7.945896 0.000098 -0.000062 0.000068 df C 31.658885 19.793199 6.570351 -0.000092 0.000487 -0.000033 df C 19.976447 14.549959 2.787429 -0.000169 0.000270 0.000040 df C 22.141703 4.025446 7.936038 -0.000141 -0.000111 0.000010 df C 20.512648 3.738951 18.608913 0.000104 -0.000121 0.000321 df C 19.140790 14.321366 23.748206 0.000174 -0.000351 0.000008 df H 4.107381 14.594377 6.690460 -0.000023 0.000021 0.000078 df H 6.156523 17.309142 6.594862 -0.000029 0.000028 0.000110 df H 3.527111 17.221073 8.746622 -0.000047 -0.000021 -0.000012 df H 13.073741 6.980039 8.392910 -0.000121 0.000028 -0.000003 df H 15.143257 6.603938 5.739973 -0.000114 0.000145 -0.000141 df H 11.786162 6.864978 5.247814 -0.000127 0.000021 0.000099 df H 5.482047 14.248994 20.985873 0.000005 0.000031 0.000062 df H 5.989998 15.389692 17.821568 0.000034 -0.000029 0.000011 df H 5.914445 17.575229 20.405558 0.000048 -0.000040 0.000107 df H 14.133032 4.125424 17.678127 -0.000102 0.000037 -0.000020 df H 11.689929 5.285713 19.720704 0.000041 0.000122 0.000098 df H 14.773765 6.712292 19.789798 -0.000008 -0.000004 -0.000033 df H 4.874094 25.054907 20.589431 -0.000043 -0.000183 -0.000036 df H 3.177714 25.022854 17.649092 -0.000041 -0.000104 -0.000076 df H 5.960494 26.932277 17.974532 -0.000104 -0.000025 -0.000101 df H 3.827481 21.519712 8.458237 0.000032 -0.000086 -0.000037 df H 4.237338 23.631192 5.833765 0.000058 -0.000029 -0.000030 df H 3.077103 24.812816 8.798044 0.000170 -0.000011 0.000090 df H 13.248425 20.588933 1.247009 -0.000076 0.000324 0.000103 df H 16.181878 19.059784 2.004219 -0.000081 -0.000023 0.000003 df H 15.325139 21.964818 3.552581 0.000066 0.000036 0.000009 df H 16.749212 20.766933 24.545371 0.000024 0.000063 0.000073 df H 14.259587 19.050083 22.990041 0.000249 -0.000095 -0.000096 df H 13.508354 21.478065 25.245207 -0.000075 -0.000045 -0.000078 df H 10.438368 28.563443 19.834335 0.000172 0.000110 0.000089 df H 8.517398 30.368833 17.683020 0.000066 0.000072 -0.000013 df H 10.715278 31.947592 19.722829 0.000044 -0.000013 0.000084 df H 22.343688 31.790284 17.827063 -0.000072 -0.000006 0.000028 df H 24.269665 30.810627 20.431426 -0.000069 -0.000010 0.000145 df H 21.587526 32.830956 20.975522 0.000014 -0.000024 0.000064 df H 22.461157 33.720129 6.588326 0.000028 0.000054 0.000055 df H 23.826601 30.606620 6.528914 -0.000160 0.000033 -0.000079 df H 25.090499 32.993679 8.596357 -0.000010 0.000020 0.000016 df H 10.073123 28.370731 5.813474 0.000044 0.000000 -0.000021 df H 11.998028 31.135777 5.325293 0.000039 0.000017 0.000035 df H 11.496326 29.925131 8.462502 0.000160 0.000177 -0.000061 df H 23.195313 22.915595 1.252404 -0.000051 0.000010 -0.000005 df H 20.313210 21.288461 1.975243 -0.000039 0.000015 0.000020 df H 23.208888 20.392529 3.522794 -0.000041 -0.000037 0.000008 df H 30.308435 29.207846 5.876518 0.000053 -0.000157 -0.000020 df H 31.876555 29.731122 8.839966 -0.000035 -0.000067 0.000031 df H 28.627015 30.620756 8.468407 0.000149 0.000006 0.000107 df H 31.950213 29.548893 17.660028 -0.000151 -0.000028 -0.000053 df H 32.308210 26.194334 18.005610 0.000028 0.000050 -0.000069 df H 31.209597 28.063456 20.618996 -0.000075 0.000046 -0.000012 df H 21.353324 19.876662 24.418181 0.000000 -0.000029 -0.000067 df H 21.365143 22.966447 23.001147 -0.000048 -0.000041 -0.000065 df H 23.707416 22.144005 25.322422 -0.000015 0.000079 -0.000027 df H 34.056464 22.149804 17.746082 0.000029 -0.000061 0.000032 df H 34.307983 19.466197 19.797137 0.000021 0.000012 0.000010 df H 31.519216 21.407826 19.885820 -0.000002 -0.000123 0.000080 df H 28.353831 9.472228 17.909490 0.000054 0.000064 0.000026 df H 26.510060 8.304879 20.497425 -0.000051 0.000039 -0.000033 df H 29.597852 9.611839 21.072546 -0.000091 -0.000027 0.000130 df H 27.982111 6.421194 8.898661 -0.000029 0.000004 0.000005 df H 30.029384 8.191314 6.857836 0.000002 0.000010 0.000018 df H 26.662904 8.641940 6.693464 0.000013 -0.000010 0.000057 df H 31.579007 21.759886 5.922340 -0.000092 -0.000170 -0.000163 df H 33.018586 18.717223 5.432219 0.000007 -0.000056 0.000085 df H 32.198799 19.743398 8.568439 0.000035 -0.000129 -0.000028 df H 20.306167 13.160216 1.283828 -0.000099 -0.000060 -0.000051 df H 20.189182 16.464946 2.025374 0.000071 -0.000085 -0.000042 df H 18.080528 14.298570 3.580883 0.000014 0.000009 0.000018 df H 22.030437 3.898848 5.869151 0.000011 0.000026 -0.000032 df H 21.529940 2.234929 8.784363 -0.000184 0.000044 -0.000063 df H 24.075788 4.461972 8.517311 -0.000068 -0.000080 0.000030 df H 20.704580 3.631307 20.670823 0.000104 0.000166 -0.000006 df H 21.579685 2.199974 17.719182 0.000085 0.000077 0.000039 df H 18.520858 3.623933 18.071092 0.000078 -0.000056 0.000015 df H 21.030304 14.727466 23.004064 -0.000008 0.000171 -0.000008 df H 19.255568 12.872034 25.227078 -0.000019 0.000061 0.000001 df H 18.288873 16.045265 24.524843 -0.000011 0.000135 0.000093 df binding energy -20.8637534Ha -567.73186eV -13092.464kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.3209590Ha Electrostatic = -1.8179826Ha Exchange-correlation = 7.3674477Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3981818Ha ===================== Total DFT-D energy = -18979.0461635Ha Total Energy Binding E Time Iter Ef -18979.046163Ha -20.8637534Ha 9.0m 15 Df binding energy extrapolated to T=0K -20.8637534 Ha -567.73186 eV Evaluating last optimization step: Predicted energy change = -0.636E-04 Ha Actual energy change = -0.879E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.897326 11.223537 9.382804 2 S 7.870433 12.347090 11.268052 3 Au 8.400083 9.825497 4.635403 4 S 6.902478 9.661255 2.742015 5 Au 9.521061 12.887008 7.007665 6 Au 11.383343 13.580906 8.990943 7 Au 7.553383 12.927380 5.011671 8 Au 7.731214 8.140516 6.991369 9 Au 6.204910 9.379000 8.977267 10 Au 8.704386 6.422635 5.017055 11 Au 12.322212 11.871086 7.034818 12 Au 14.736656 10.881510 7.761514 13 Au 11.797801 14.402246 6.247612 14 Au 13.784546 10.631202 5.043681 15 Au 7.209454 11.050394 7.009622 16 S 5.222813 8.113302 10.783448 17 S 15.090123 9.740522 3.214063 18 Au 12.750330 8.968335 7.044382 19 Au 11.570254 10.334997 9.401892 20 S 13.047163 10.657347 11.282801 21 Au 10.671373 11.494252 4.654684 22 S 11.297675 12.864682 2.752435 23 Au 12.404907 7.019667 9.024341 24 S 11.220668 16.592281 5.444847 25 S 10.780083 15.065395 10.798689 26 Au 10.475607 7.077292 7.040653 27 S 13.996699 6.800636 10.831768 28 Au 12.930007 6.243524 6.287835 29 S 15.120507 5.639434 5.512483 30 S 16.754426 9.856852 8.554932 31 Au 8.415592 5.469912 7.735912 32 S 6.512347 4.212140 8.498685 33 S 7.269929 5.774777 3.183472 34 S 7.678277 14.494721 3.173630 35 Au 9.466737 8.463039 9.397340 36 S 9.004813 6.967387 11.243477 37 Au 10.985023 8.691838 4.659906 38 S 11.870794 7.483168 2.759611 39 Au 6.868578 13.640467 7.724085 40 Au 5.266254 9.340300 6.249384 41 S 3.653613 7.736374 5.454131 42 S 6.753359 15.903676 8.519547 43 Au 5.856778 6.169216 9.622930 44 Au 5.456628 6.734583 4.329150 45 Au 8.771408 15.487567 9.649600 46 Au 9.425794 15.546106 4.341547 47 Au 15.374870 8.322641 9.682732 48 Au 15.118208 7.692286 4.368828 49 Au 11.269242 5.458623 3.801330 50 S 10.537585 3.428389 4.746979 51 Au 11.035744 3.750908 7.024824 52 Au 10.272399 5.283753 10.196688 53 S 11.610318 3.560831 9.299513 54 Au 13.374661 13.293517 3.770016 55 S 15.466972 13.779762 4.741374 56 Au 14.897717 14.004575 7.011632 57 Au 13.941487 12.569266 10.239953 58 S 14.752703 14.566606 9.290178 59 Au 5.429641 11.175822 3.774656 60 S 4.013024 12.818520 4.693842 61 Au 4.082187 12.250220 6.975124 62 Au 5.791026 12.072008 10.197762 63 S 3.642359 11.856559 9.251539 64 Au 9.999803 10.005705 7.022703 65 C 2.643994 8.517464 4.133491 66 C 7.085484 3.959524 3.391509 67 C 3.416303 8.287659 10.488525 68 C 7.061544 3.076620 9.836096 69 C 2.673780 13.314134 9.803682 70 C 2.298180 12.404148 4.178512 71 C 7.734010 10.684203 1.457748 72 C 7.849073 11.050623 12.575945 73 C 5.486817 15.998370 9.846852 74 C 11.822172 16.548969 10.494557 75 C 12.366096 17.060120 4.085823 76 C 6.208753 15.571082 3.422380 77 C 11.701674 11.625270 1.453063 78 C 15.914375 15.476373 4.199877 79 C 16.504337 14.733023 9.819907 80 C 11.929164 11.345528 12.571908 81 C 17.464926 10.912661 9.880711 82 C 14.756812 5.153356 10.535210 83 C 14.957138 4.360877 4.204787 84 C 16.753161 10.474110 3.476880 85 C 10.571080 7.699507 1.475044 86 C 11.716885 2.130174 4.199571 87 C 10.854826 1.978568 9.847413 88 C 10.128870 7.578541 12.567010 89 H 2.173532 7.723011 3.540439 90 H 3.257892 9.159603 3.489851 91 H 1.866467 9.113000 4.628513 92 H 6.918326 3.693678 4.441337 93 H 8.013467 3.494654 3.037463 94 H 6.236968 3.632790 2.777023 95 H 2.900975 7.540243 11.105246 96 H 3.169771 8.143874 9.430767 97 H 3.129790 9.300411 10.798156 98 H 7.478879 2.183081 9.354862 99 H 6.186044 2.797079 10.435747 100 H 7.817940 3.551992 10.472310 101 H 2.579259 13.258486 10.895458 102 H 1.681574 13.241524 9.339497 103 H 3.154158 14.251947 9.511713 104 H 2.025416 11.387741 4.475906 105 H 2.242303 12.505088 3.087096 106 H 1.628333 13.130377 4.655725 107 H 7.010764 10.895194 0.659888 108 H 8.563081 10.086003 1.060587 109 H 8.109714 11.623281 1.879945 110 H 8.863301 10.989388 12.988851 111 H 7.545848 10.080870 12.165806 112 H 7.148313 11.365703 13.359188 113 H 5.523747 15.115123 10.495878 114 H 4.507213 16.070495 9.357451 115 H 5.670281 16.905938 10.436872 116 H 11.823770 16.822694 9.433676 117 H 12.842954 16.304282 10.811845 118 H 11.423627 17.373394 11.099768 119 H 11.885932 17.843924 3.486392 120 H 12.608494 16.196326 3.454953 121 H 13.277320 17.459503 4.548996 122 H 5.330467 15.013145 3.076358 123 H 6.349083 16.476344 2.818024 124 H 6.083594 15.835697 4.478163 125 H 12.274431 12.126411 0.662744 126 H 10.749288 11.265368 1.045253 127 H 12.281614 10.791262 1.864182 128 H 16.038533 15.456126 3.109719 129 H 16.868347 15.733032 4.677909 130 H 15.148764 16.203806 4.481288 131 H 16.907325 15.636601 9.345284 132 H 17.096768 13.861444 9.528158 133 H 16.515408 14.850541 10.911103 134 H 11.299692 10.518276 12.921545 135 H 11.305947 12.153320 12.171683 136 H 12.545424 11.718103 13.400048 137 H 18.021905 11.721172 9.390822 138 H 18.155003 10.301068 10.476194 139 H 16.679251 11.328534 10.523123 140 H 15.004201 5.012487 9.477294 141 H 14.028519 4.394752 10.846770 142 H 15.662509 5.086366 11.151111 143 H 14.807495 3.397950 4.708969 144 H 15.890866 4.334657 3.629010 145 H 14.109401 4.573118 3.542029 146 H 16.710891 11.514836 3.133967 147 H 17.472683 9.904728 2.874606 148 H 17.038871 10.447756 4.534223 149 H 10.745561 6.964086 0.679373 150 H 10.683655 8.712874 1.071782 151 H 9.567803 7.566478 1.894922 152 H 11.658005 2.063181 3.105821 153 H 11.393153 1.182673 4.648485 154 H 12.740359 2.361174 4.507167 155 H 10.956392 1.921605 10.938528 156 H 11.419477 1.164176 9.376587 157 H 9.800816 1.917703 9.562810 158 H 11.128758 7.793439 12.173227 159 H 10.189608 6.811587 13.349595 160 H 9.678055 8.490788 12.977988 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.592E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.136176 Norm of Displacement of Cartesian Coordinates: 0.178067 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 20 -18979.0461635 -0.0000879 0.000955 0.035653 Step 20 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.879172E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.954997E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.356534E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.647466Ha -20.4650559Ha 1.52E-02 9.1m 1 Ef -18978.640425Ha -20.4580153Ha 1.19E-02 9.1m 2 Ef -18978.648628Ha -20.4662178Ha 2.44E-03 9.1m 3 Ef -18978.648002Ha -20.4655923Ha 1.17E-03 9.1m 4 Ef -18978.647913Ha -20.4655025Ha 8.13E-04 9.1m 5 Ef -18978.647877Ha -20.4654666Ha 5.45E-04 9.2m 6 Ef -18978.647878Ha -20.4654684Ha 9.07E-05 9.2m 7 Ef -18978.647899Ha -20.4654885Ha 3.92E-05 9.2m 8 Ef -18978.647903Ha -20.4654929Ha 1.84E-05 9.2m 9 Ef -18978.647904Ha -20.4654943Ha 1.10E-05 9.2m 10 Ef -18978.647905Ha -20.4654951Ha 6.67E-06 9.3m 11 Ef -18978.647906Ha -20.4654962Ha 2.30E-06 9.3m 12 Ef -18978.647907Ha -20.4654967Ha 9.97E-07 9.3m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16395Ha -4.461eV Energy of Lowest Unoccupied Molecular Orbital: -0.11365Ha -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 16.812760 21.206454 17.732683 -0.002131 -0.001401 0.000553 df S 14.873397 23.323482 21.297247 0.001348 0.001972 -0.000716 df Au 15.874906 18.568437 8.758747 -0.000647 0.001839 -0.000624 df S 13.046774 18.259110 5.178903 0.001030 -0.000658 0.000845 df Au 17.990580 24.351975 13.243939 -0.000310 -0.000030 -0.000256 df Au 21.507573 25.666788 16.992350 0.001857 0.002826 0.001726 df Au 14.274363 24.419782 9.469370 -0.002334 0.001196 -0.001323 df Au 14.611645 15.382575 13.210073 0.000035 0.000061 -0.000327 df Au 11.724775 17.719385 16.964092 -0.003058 -0.000483 0.001772 df Au 16.454454 12.139800 9.479244 -0.000315 -0.003038 -0.001908 df Au 23.283570 22.433614 13.297772 -0.000260 -0.000363 -0.000356 df Au 27.846619 20.566599 14.665607 -0.002073 -0.000593 0.002491 df Au 22.291041 27.214618 11.807293 -0.001259 -0.003374 -0.002095 df Au 26.042583 20.093006 9.529752 0.002757 0.001605 -0.001437 df Au 13.623216 20.878664 13.248504 0.000366 0.000054 -0.000479 df S 9.868078 15.326844 20.377853 -0.000861 0.000040 0.000013 df S 28.504986 18.408741 6.068560 0.000709 0.000146 -0.000021 df Au 24.094620 16.951291 13.314301 -0.000027 -0.000075 -0.000131 df Au 21.860493 19.530330 17.769477 -0.000079 0.002181 0.000644 df S 24.651667 20.141343 21.322728 -0.000889 -0.001063 -0.000723 df Au 20.165421 21.719466 8.797120 0.002003 -0.000791 -0.000472 df S 21.350051 24.306812 5.201595 -0.002050 0.001436 0.001049 df Au 23.444832 13.265782 17.053206 0.001084 -0.002551 0.001974 df S 21.197249 31.350890 10.284008 -0.000169 0.000539 0.000311 df S 20.372338 28.473593 20.409841 0.000552 0.000513 -0.000003 df Au 19.795723 13.378403 13.308225 0.000159 0.000303 -0.000237 df S 26.456939 12.851661 20.466040 0.000529 -0.000594 -0.000005 df Au 24.432416 11.799700 11.883437 -0.002217 0.002912 -0.002181 df S 28.568696 10.663024 10.409925 -0.000119 0.000413 0.000044 df S 31.659647 18.632258 16.164335 -0.000224 -0.000308 -0.000332 df Au 15.908103 10.336661 14.619660 0.001288 0.002288 0.003104 df S 12.316710 7.957954 16.064055 -0.000527 0.000341 -0.000662 df S 13.746058 10.915995 6.010216 -0.000097 -0.000835 0.000220 df S 14.512438 27.375994 5.991888 -0.000310 0.000487 -0.000154 df Au 17.889439 15.995093 17.762805 0.002730 -0.000824 0.000727 df S 17.020345 13.170868 21.251060 -0.001378 0.000352 -0.000499 df Au 20.755611 16.426712 8.805614 -0.001972 -0.001937 -0.000754 df S 22.425298 14.144984 5.211625 0.000621 0.001195 0.000943 df Au 12.979930 25.771757 14.596735 0.001039 -0.001724 0.002240 df Au 9.951639 17.647845 11.809028 0.003677 0.000810 -0.001796 df S 6.912837 14.616221 10.297947 0.000362 -0.000085 -0.000132 df S 12.762817 30.046552 16.102201 0.000474 0.000091 -0.000353 df Au 11.069628 11.656162 18.182885 0.000388 -0.000026 -0.000307 df Au 10.324921 12.734142 8.174953 -0.000187 0.000340 0.000047 df Au 16.579106 29.267520 18.232597 -0.000286 -0.000077 -0.000128 df Au 17.812448 29.368031 8.195068 0.000058 -0.000468 0.000069 df Au 29.056315 15.726715 18.289403 0.000116 0.000251 -0.000318 df Au 28.558635 14.541183 8.251262 -0.000275 -0.000215 0.000165 df Au 21.296617 10.318367 7.182501 0.000685 -0.000536 -0.001106 df S 19.921247 6.478744 8.969110 -0.000234 0.000229 0.000625 df Au 20.857564 7.091872 13.275419 -0.000095 0.000087 -0.000031 df Au 19.412936 9.985685 19.272563 -0.000037 -0.000112 0.000192 df S 21.940471 6.726860 17.576368 0.000183 -0.000210 -0.000143 df Au 25.272597 25.124832 7.124251 0.001491 -0.002250 -0.002334 df S 29.224630 26.048941 8.960858 -0.000632 0.001363 0.001402 df Au 28.147015 26.469966 13.251995 0.000105 -0.000047 0.000108 df Au 26.341948 23.755379 19.353891 0.001352 -0.000016 0.001289 df S 27.879615 27.529327 17.560182 -0.000476 0.000090 -0.000848 df Au 10.259449 21.115645 7.134692 -0.000938 -0.000546 -0.000948 df S 7.578938 24.220181 8.867512 0.000282 0.000237 0.000607 df Au 7.718551 23.150581 13.181249 -0.000046 -0.000066 -0.000025 df Au 10.945411 22.812034 19.271933 -0.000369 -0.002552 0.001234 df S 6.884403 22.410963 17.484639 0.000070 0.001657 -0.000899 df Au 18.896151 18.909022 13.272763 -0.000271 0.000497 0.000338 df C 5.007185 16.091083 7.802216 0.000183 0.000032 0.000229 df C 13.386705 7.489704 6.415956 0.000324 0.000232 -0.000024 df C 6.455834 15.660715 19.823557 -0.000035 0.000199 -0.000137 df C 13.348804 5.815648 18.594987 0.000191 -0.000267 -0.000251 df C 5.067316 25.174975 18.520321 0.000223 -0.000374 0.000249 df C 4.340543 23.431066 7.900243 0.000033 0.000043 -0.000055 df C 14.609897 20.194080 2.750638 0.000130 -0.000337 -0.000223 df C 14.826973 20.871564 23.763910 -0.000090 0.000101 0.000149 df C 10.377231 30.231367 18.615223 -0.000253 -0.000138 -0.000390 df C 22.345665 31.273223 19.843409 0.000274 -0.000113 -0.000157 df C 23.367831 32.237621 7.723518 0.000178 -0.000134 0.000296 df C 11.734394 29.409838 6.449726 -0.000411 -0.000324 0.000005 df C 22.113659 21.969391 2.745185 -0.000036 -0.000020 0.000086 df C 30.063583 29.256435 7.943012 -0.000166 -0.000262 -0.000283 df C 31.190959 27.831913 18.555310 -0.000259 0.000028 0.000097 df C 22.545124 21.438338 23.762159 -0.000003 -0.000310 0.000036 df C 33.000472 20.620901 18.674236 -0.000189 0.000210 -0.000390 df C 27.888373 9.736489 19.911149 0.000155 -0.000285 -0.000045 df C 28.257861 8.250034 7.937896 0.000037 0.000164 0.000189 df C 31.648095 19.787855 6.572795 -0.000465 0.000268 0.000066 df C 19.971051 14.546307 2.783264 0.000126 0.000271 0.000068 df C 22.154425 4.030314 7.936855 -0.000288 0.000022 -0.000020 df C 20.500879 3.739396 18.599239 0.000139 0.000114 0.000112 df C 19.142064 14.329541 23.752155 0.000211 -0.000253 0.000099 df H 4.114123 14.590174 6.683749 -0.000062 0.000011 0.000010 df H 6.168266 17.300040 6.582355 -0.000046 -0.000015 0.000086 df H 3.540510 17.221135 8.736145 -0.000034 -0.000009 -0.000021 df H 13.072002 6.993545 8.401585 -0.000069 -0.000000 -0.000000 df H 15.136402 6.601927 5.747957 -0.000105 0.000071 -0.000152 df H 11.780680 6.872695 5.257911 -0.000109 0.000014 0.000063 df H 5.481368 14.247933 20.988119 0.000018 0.000010 0.000049 df H 5.988015 15.390288 17.824932 0.000045 -0.000070 0.000013 df H 5.915691 17.574133 20.410898 0.000022 -0.000070 0.000117 df H 14.122344 4.117835 17.689958 -0.000191 0.000032 -0.000042 df H 11.693913 5.302672 19.734844 0.000049 0.000185 0.000156 df H 14.785378 6.709671 19.791905 -0.000064 0.000007 0.000016 df H 4.876470 25.071734 20.582570 -0.000046 -0.000114 -0.000028 df H 3.196044 25.054237 17.632836 -0.000049 -0.000047 -0.000099 df H 5.989865 26.941233 17.974594 -0.000124 -0.000047 -0.000097 df H 3.834045 21.503439 8.445546 0.000038 -0.000023 -0.000018 df H 4.225399 23.644506 5.840427 -0.000033 0.000165 -0.000014 df H 3.070692 24.788853 8.818985 0.000110 0.000022 0.000066 df H 13.237189 20.596462 1.249678 -0.000076 0.000294 0.000173 df H 16.173020 19.064416 1.991380 -0.000063 0.000021 0.000021 df H 15.325178 21.966620 3.548216 0.000088 -0.000022 -0.000009 df H 16.747123 20.736810 24.531751 -0.000001 0.000055 0.000032 df H 14.234824 19.044900 22.989361 0.000245 -0.000068 -0.000115 df H 13.516646 21.474803 25.252953 -0.000057 -0.000035 -0.000079 df H 10.443651 28.561763 19.841397 0.000159 0.000112 0.000133 df H 8.523854 30.376040 17.695983 0.000066 0.000063 -0.000000 df H 10.732929 31.944149 19.730873 0.000050 -0.000024 0.000081 df H 22.355784 31.791942 17.839099 -0.000089 -0.000016 0.000057 df H 24.272293 30.810414 20.449685 -0.000095 0.000047 0.000154 df H 21.589665 32.831580 20.984685 -0.000000 -0.000035 0.000048 df H 22.456138 33.705671 6.576911 0.000012 0.000047 0.000012 df H 23.845563 30.603370 6.541216 -0.000146 0.000025 -0.000152 df H 25.079165 33.010514 8.603802 0.000010 -0.000015 0.000002 df H 10.079035 28.360346 5.777821 0.000082 0.000049 -0.000051 df H 12.010389 31.125139 5.317052 0.000100 0.000024 0.000067 df H 11.482917 29.902509 8.445002 0.000152 0.000182 -0.000012 df H 23.191112 22.917978 1.249074 -0.000069 -0.000052 -0.000050 df H 20.314679 21.285098 1.976534 0.000025 0.000040 -0.000020 df H 23.214830 20.395240 3.518865 0.000001 -0.000009 0.000031 df H 30.318813 29.219778 5.885276 0.000140 -0.000107 -0.000010 df H 31.856160 29.752344 8.861048 -0.000003 -0.000033 0.000010 df H 28.605942 30.625037 8.460265 0.000170 -0.000019 0.000128 df H 31.962997 29.529108 17.647824 -0.000111 0.000005 0.000006 df H 32.299930 26.175186 18.012631 -0.000002 0.000057 -0.000107 df H 31.217852 28.068366 20.615775 0.000014 0.000125 -0.000008 df H 21.356918 19.875648 24.426442 0.000012 0.000016 -0.000027 df H 21.366098 22.966561 23.011245 0.000002 -0.000006 -0.000028 df H 23.713343 22.142072 25.324612 -0.000003 0.000114 -0.000064 df H 34.066382 22.141838 17.752274 0.000063 -0.000087 0.000016 df H 34.292842 19.458982 19.806796 0.000001 -0.000001 0.000046 df H 31.515396 21.415797 19.881917 0.000048 -0.000132 0.000102 df H 28.354842 9.466382 17.912207 0.000005 0.000059 0.000015 df H 26.509636 8.305628 20.501324 -0.000110 -0.000001 -0.000075 df H 29.599977 9.609617 21.074840 -0.000080 0.000015 0.000125 df H 27.966564 6.431269 8.889650 -0.000079 0.000014 0.000037 df H 30.025404 8.194137 6.854754 0.000019 -0.000004 -0.000014 df H 26.661335 8.655495 6.679900 0.000070 -0.000038 0.000022 df H 31.576762 21.754162 5.922160 -0.000030 -0.000176 -0.000175 df H 33.009668 18.707725 5.440395 0.000065 -0.000059 0.000055 df H 32.182724 19.740142 8.572497 0.000059 -0.000087 -0.000005 df H 20.293051 13.142177 1.291683 -0.000162 -0.000157 0.000044 df H 20.190299 16.454930 2.006434 -0.000001 -0.000036 -0.000006 df H 18.074038 14.308431 3.578268 0.000027 0.000010 -0.000034 df H 22.051227 3.909401 5.869329 0.000016 0.000062 -0.000014 df H 21.542171 2.236707 8.778544 -0.000127 -0.000010 -0.000039 df H 24.085943 4.466277 8.526648 -0.000077 -0.000105 0.000069 df H 20.683518 3.625774 20.661764 0.000089 0.000140 0.000001 df H 21.565809 2.198081 17.710752 0.000073 0.000014 0.000064 df H 18.510912 3.632215 18.053852 0.000114 -0.000051 0.000055 df H 21.034521 14.725503 23.010535 -0.000074 0.000159 -0.000043 df H 19.246129 12.886697 25.238288 -0.000062 0.000056 -0.000001 df H 18.293300 16.059986 24.516955 -0.000021 0.000086 0.000050 df binding energy -20.8638354Ha -567.73409eV -13092.516kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.3466175Ha Electrostatic = -1.7956963Ha Exchange-correlation = 7.3708948Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3983387Ha ===================== Total DFT-D energy = -18979.0462454Ha Total Energy Binding E Time Iter Ef -18979.046245Ha -20.8638354Ha 9.4m 14 Df binding energy extrapolated to T=0K -20.8638354 Ha -567.73409 eV Evaluating last optimization step: Predicted energy change = -0.592E-04 Ha Actual energy change = -0.819E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.896930 11.221972 9.383732 2 S 7.870663 12.342255 11.270018 3 Au 8.400638 9.825994 4.634929 4 S 6.904055 9.662305 2.740558 5 Au 9.520205 12.886510 7.008391 6 Au 11.381317 13.582279 8.991964 7 Au 7.553668 12.922392 5.010975 8 Au 7.732150 8.140108 6.990470 9 Au 6.204484 9.376695 8.977011 10 Au 8.707322 6.424105 5.016200 11 Au 12.321134 11.871357 7.036878 12 Au 14.735796 10.883376 7.760705 13 Au 11.795911 14.401356 6.248150 14 Au 13.781141 10.632761 5.042927 15 Au 7.209095 11.048513 7.010806 16 S 5.221962 8.110617 10.783496 17 S 15.084189 9.741486 3.211344 18 Au 12.750324 8.970237 7.045625 19 Au 11.568075 10.335006 9.403202 20 S 13.045100 10.658340 11.283502 21 Au 10.671081 11.493446 4.655236 22 S 11.297960 12.862611 2.752565 23 Au 12.406471 7.019950 9.024168 24 S 11.217101 16.590177 5.442063 25 S 10.780577 15.067577 10.800423 26 Au 10.475445 7.079546 7.042410 27 S 14.000409 6.800806 10.830162 28 Au 12.929078 6.244132 6.288444 29 S 15.117903 5.642629 5.508695 30 S 16.753564 9.859766 8.553798 31 Au 8.418205 5.469925 7.736391 32 S 6.517722 4.211168 8.500732 33 S 7.274101 5.776496 3.180469 34 S 7.679652 14.486752 3.170771 35 Au 9.466683 8.464239 9.399672 36 S 9.006779 6.969723 11.245577 37 Au 10.983396 8.692642 4.659730 38 S 11.866957 7.485203 2.757873 39 Au 6.868683 13.637827 7.724260 40 Au 5.266180 9.338837 6.249068 41 S 3.658116 7.734571 5.449439 42 S 6.753792 15.899951 8.520918 43 Au 5.857795 6.168175 9.621968 44 Au 5.463713 6.738618 4.325999 45 Au 8.773285 15.487705 9.648275 46 Au 9.425941 15.540893 4.336643 47 Au 15.375940 8.322219 9.678335 48 Au 15.112579 7.694863 4.366380 49 Au 11.269684 5.460245 3.800816 50 S 10.541870 3.428404 4.746248 51 Au 11.037347 3.752857 7.025049 52 Au 10.272884 5.284197 10.198601 53 S 11.610397 3.559701 9.301013 54 Au 13.373682 13.295488 3.769991 55 S 15.465008 13.784506 4.741882 56 Au 14.894759 14.007303 7.012654 57 Au 13.939558 12.570805 10.241638 58 S 14.753257 14.567892 9.292448 59 Au 5.429066 11.173918 3.775516 60 S 4.010601 12.816768 4.692485 61 Au 4.084481 12.250760 6.975216 62 Au 5.792062 12.071609 10.198268 63 S 3.643069 11.859371 9.252472 64 Au 9.999412 10.006223 7.023644 65 C 2.649688 8.515034 4.128755 66 C 7.083939 3.963381 3.395178 67 C 3.416280 8.287294 10.490175 68 C 7.063883 3.077508 9.840043 69 C 2.681508 13.322023 9.800532 70 C 2.296917 12.399186 4.180629 71 C 7.731225 10.686247 1.455575 72 C 7.846096 11.044756 12.575320 73 C 5.491394 15.997751 9.850752 74 C 11.824817 16.549077 10.500680 75 C 12.365723 17.059414 4.087109 76 C 6.209574 15.563016 3.413048 77 C 11.702044 11.625701 1.452689 78 C 15.908963 15.481839 4.203261 79 C 16.505545 14.728014 9.819047 80 C 11.930366 11.344680 12.574393 81 C 17.463098 10.912111 9.881980 82 C 14.757891 5.152328 10.536526 83 C 14.953416 4.365730 4.200554 84 C 16.747451 10.471282 3.478174 85 C 10.568225 7.697574 1.472840 86 C 11.723617 2.132750 4.200003 87 C 10.848598 1.978803 9.842293 88 C 10.129544 7.582866 12.569099 89 H 2.177100 7.720788 3.536888 90 H 3.264106 9.154787 3.483232 91 H 1.873557 9.113032 4.622969 92 H 6.917406 3.700825 4.445927 93 H 8.009839 3.493590 3.041688 94 H 6.234067 3.636874 2.782367 95 H 2.900615 7.539682 11.106435 96 H 3.168721 8.144190 9.432548 97 H 3.130449 9.299831 10.800982 98 H 7.473223 2.179064 9.361123 99 H 6.188152 2.806053 10.443230 100 H 7.824085 3.550605 10.473425 101 H 2.580517 13.267390 10.891827 102 H 1.691274 13.258131 9.330895 103 H 3.169700 14.256687 9.511745 104 H 2.028889 11.379130 4.469190 105 H 2.235985 12.512134 3.090621 106 H 1.624940 13.117696 4.666806 107 H 7.004819 10.899178 0.661301 108 H 8.558393 10.088455 1.053793 109 H 8.109735 11.624235 1.877635 110 H 8.862196 10.973448 12.981643 111 H 7.532744 10.078127 12.165446 112 H 7.152701 11.363976 13.363287 113 H 5.526542 15.114234 10.499615 114 H 4.510629 16.074308 9.364311 115 H 5.679621 16.904116 10.441129 116 H 11.830171 16.823571 9.440045 117 H 12.844344 16.304169 10.821507 118 H 11.424759 17.373724 11.104617 119 H 11.883276 17.836273 3.480351 120 H 12.618528 16.194606 3.461463 121 H 13.271322 17.468411 4.552936 122 H 5.333596 15.007649 3.057491 123 H 6.355624 16.470714 2.813663 124 H 6.076498 15.823726 4.468902 125 H 12.272208 12.127672 0.660981 126 H 10.750065 11.263589 1.045937 127 H 12.284759 10.792696 1.862103 128 H 16.044025 15.462441 3.114354 129 H 16.857554 15.744262 4.689065 130 H 15.137613 16.206071 4.476979 131 H 16.914090 15.626131 9.338826 132 H 17.092387 13.851312 9.531874 133 H 16.519776 14.853140 10.909398 134 H 11.301595 10.517740 12.925917 135 H 11.306452 12.153381 12.177027 136 H 12.548561 11.717080 13.401208 137 H 18.027153 11.716956 9.394099 138 H 18.146990 10.297250 10.481305 139 H 16.677229 11.332752 10.521058 140 H 15.004736 5.009394 9.478732 141 H 14.028295 4.395149 10.848833 142 H 15.663633 5.085190 11.152325 143 H 14.799268 3.403281 4.704200 144 H 15.888759 4.336151 3.627379 145 H 14.108571 4.580291 3.534851 146 H 16.709703 11.511807 3.133872 147 H 17.467964 9.899702 2.878933 148 H 17.030364 10.446033 4.536370 149 H 10.738620 6.954541 0.683529 150 H 10.684246 8.707574 1.061759 151 H 9.564369 7.571696 1.893538 152 H 11.669007 2.068766 3.105915 153 H 11.399626 1.183614 4.645406 154 H 12.745732 2.363452 4.512108 155 H 10.945246 1.918677 10.933735 156 H 11.412135 1.163174 9.372126 157 H 9.795553 1.922086 9.553687 158 H 11.130989 7.792401 12.176651 159 H 10.184613 6.819346 13.355527 160 H 9.680397 8.498579 12.973814 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.504E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.111782 Norm of Displacement of Cartesian Coordinates: 0.162818 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 21 -18979.0462454 -0.0000819 0.000544 0.030302 Step 21 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.819388E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.544398E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.303016E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.647483Ha -20.4650731Ha 1.52E-02 9.5m 1 Ef -18978.640349Ha -20.4579394Ha 1.19E-02 9.5m 2 Ef -18978.648534Ha -20.4661243Ha 2.44E-03 9.5m 3 Ef -18978.647922Ha -20.4655120Ha 1.17E-03 9.5m 4 Ef -18978.647833Ha -20.4654228Ha 8.13E-04 9.5m 5 Ef -18978.647798Ha -20.4653881Ha 5.48E-04 9.6m 6 Ef -18978.647801Ha -20.4653905Ha 9.07E-05 9.6m 7 Ef -18978.647821Ha -20.4654106Ha 3.92E-05 9.6m 8 Ef -18978.647825Ha -20.4654149Ha 1.82E-05 9.6m 9 Ef -18978.647826Ha -20.4654162Ha 1.09E-05 9.6m 10 Ef -18978.647827Ha -20.4654171Ha 6.56E-06 9.7m 11 Ef -18978.647828Ha -20.4654183Ha 2.24E-06 9.7m 12 Ef -18978.647829Ha -20.4654188Ha 9.55E-07 9.7m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16399Ha -4.462eV Energy of Lowest Unoccupied Molecular Orbital: -0.11364Ha -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 16.811590 21.203838 17.732726 -0.001991 -0.001619 0.000477 df S 14.873515 23.315987 21.299760 0.001283 0.001774 -0.000654 df Au 15.875787 18.568671 8.759501 -0.000416 0.001805 -0.000501 df S 13.048788 18.260186 5.176941 0.001161 -0.000521 0.000593 df Au 17.990314 24.350796 13.246476 -0.000245 -0.000030 -0.000222 df Au 21.503293 25.667785 16.995624 0.001775 0.002805 0.001663 df Au 14.277448 24.412315 9.468873 -0.002300 0.001200 -0.001372 df Au 14.611664 15.382114 13.210301 0.000079 0.000092 -0.000336 df Au 11.724028 17.717321 16.964813 -0.003008 -0.000423 0.001726 df Au 16.456396 12.141435 9.479680 -0.000287 -0.003055 -0.001829 df Au 23.281311 22.433402 13.302587 -0.000221 -0.000413 -0.000356 df Au 27.843918 20.567541 14.664777 -0.002267 -0.000654 0.002402 df Au 22.288639 27.211830 11.809958 -0.001303 -0.003543 -0.001996 df Au 26.037066 20.094782 9.531131 0.002778 0.001595 -0.001386 df Au 13.621947 20.876490 13.250756 0.000382 0.000125 -0.000416 df S 9.869600 15.320806 20.378052 -0.000999 -0.000136 -0.000024 df S 28.496054 18.411329 6.067098 0.000530 -0.000002 -0.000014 df Au 24.093644 16.953501 13.317232 0.000016 0.000107 -0.000054 df Au 21.855894 19.528552 17.770183 -0.000343 0.002103 0.000446 df S 24.650283 20.141019 21.321506 -0.001035 -0.000963 -0.000526 df Au 20.165348 21.717551 8.799875 0.001923 -0.000952 -0.000409 df S 21.352034 24.303233 5.204047 -0.001858 0.001209 0.000959 df Au 23.446011 13.265542 17.052678 0.001128 -0.002537 0.001934 df S 21.192009 31.345696 10.280307 -0.000229 0.000486 0.000154 df S 20.367764 28.475351 20.412830 0.000530 0.000764 -0.000088 df Au 19.794024 13.380418 13.310571 -0.000034 0.000252 -0.000252 df S 26.462329 12.854459 20.461870 0.000718 -0.000597 -0.000137 df Au 24.430063 11.800819 11.883465 -0.002222 0.002875 -0.002117 df S 28.565210 10.667070 10.404138 -0.000133 0.000445 -0.000006 df S 31.659690 18.635646 16.160001 -0.000269 -0.000231 -0.000228 df Au 15.910489 10.336290 14.619542 0.001303 0.002355 0.003066 df S 12.323077 7.955208 16.065496 -0.000371 0.000355 -0.000520 df S 13.748449 10.918519 6.008599 -0.000219 -0.000693 0.000132 df S 14.517568 27.362111 5.987278 -0.000318 0.000520 0.000040 df Au 17.885889 15.996975 17.765044 0.002760 -0.000629 0.000765 df S 17.017653 13.177715 21.255590 -0.001289 0.000527 -0.000407 df Au 20.752896 16.427665 8.807100 -0.002104 -0.001734 -0.000651 df S 22.419421 14.148516 5.208922 0.000414 0.001231 0.000778 df Au 12.981709 25.768416 14.597514 0.001170 -0.001778 0.002214 df Au 9.951881 17.645142 11.808537 0.003649 0.000701 -0.001833 df S 6.916271 14.614051 10.294424 0.000449 -0.000003 -0.000213 df S 12.762500 30.043148 16.101345 0.000398 -0.000045 -0.000188 df Au 11.071256 11.653503 18.180384 0.000369 0.000008 -0.000307 df Au 10.331949 12.736850 8.175351 -0.000083 0.000236 0.000036 df Au 16.580140 29.268459 18.228009 -0.000289 -0.000046 -0.000198 df Au 17.814857 29.358247 8.187237 0.000085 -0.000489 0.000010 df Au 29.058293 15.727166 18.281870 0.000089 0.000170 -0.000325 df Au 28.553901 14.545613 8.248493 -0.000098 -0.000106 0.000101 df Au 21.296624 10.321025 7.181633 0.000754 -0.000570 -0.001094 df S 19.926231 6.479039 8.967092 -0.000195 0.000129 0.000498 df Au 20.857335 7.096723 13.275400 -0.000199 0.000097 -0.000008 df Au 19.408705 9.992010 19.273992 -0.000155 -0.000073 0.000089 df S 21.936928 6.730863 17.579284 0.000299 -0.000358 0.000064 df Au 25.272802 25.126132 7.125443 0.001452 -0.002232 -0.002278 df S 29.223818 26.055694 8.959466 -0.000622 0.001457 0.001172 df Au 28.143092 26.473277 13.251488 0.000060 -0.000038 0.000059 df Au 26.340206 23.755556 19.353410 0.001426 -0.000041 0.001337 df S 27.879310 27.530521 17.562145 -0.000396 0.000177 -0.000709 df Au 10.259577 21.113151 7.137109 -0.001025 -0.000582 -0.000863 df S 7.577742 24.218358 8.867284 0.000029 0.000312 0.000269 df Au 7.720839 23.151518 13.184119 0.000008 0.000003 0.000066 df Au 10.947507 22.809747 19.271898 -0.000263 -0.002521 0.001222 df S 6.884212 22.413637 17.489446 0.000032 0.001606 -0.000651 df Au 18.894870 18.909271 13.274397 -0.000233 0.000581 0.000400 df C 5.016669 16.084440 7.792553 0.000284 -0.000063 0.000404 df C 13.378871 7.495315 6.428199 0.000012 0.000536 0.000116 df C 6.458303 15.656520 19.826843 0.000204 0.000216 -0.000012 df C 13.349198 5.818030 18.601882 0.000191 -0.000109 -0.000370 df C 5.081561 25.188010 18.520242 0.000292 -0.000522 0.000086 df C 4.343568 23.420196 7.900200 0.000428 -0.000213 0.000065 df C 14.605846 20.197551 2.748765 -0.000107 -0.000281 -0.000096 df C 14.820700 20.859933 23.760015 -0.000066 0.000221 -0.000029 df C 10.386264 30.233778 18.621405 0.000025 -0.000050 -0.000427 df C 22.343963 31.271850 19.851148 0.000095 -0.000368 0.000022 df C 23.366812 32.236086 7.725703 0.000032 -0.000072 0.000404 df C 11.740088 29.397492 6.435868 -0.000225 -0.000301 -0.000052 df C 22.115533 21.968246 2.747928 -0.000169 0.000247 0.000256 df C 30.052608 29.266036 7.946433 -0.000297 -0.000443 -0.000131 df C 31.191210 27.820147 18.556207 -0.000449 -0.000111 0.000029 df C 22.550757 21.439119 23.763770 0.000158 -0.000436 -0.000231 df C 33.001008 20.617424 18.674419 -0.000249 0.000056 -0.000372 df C 27.893035 9.739909 19.908939 0.000071 -0.000090 0.000103 df C 28.253526 8.261829 7.925310 -0.000003 0.000287 0.000246 df C 31.641152 19.782043 6.580497 -0.000605 -0.000092 0.000120 df C 19.967021 14.542811 2.779207 0.000340 0.000128 0.000029 df C 22.166386 4.038153 7.934403 -0.000321 0.000133 -0.000063 df C 20.488807 3.744613 18.591431 0.000159 0.000287 -0.000105 df C 19.137429 14.339638 23.756189 0.000133 -0.000027 0.000150 df H 4.120979 14.582035 6.677943 -0.000067 0.000006 -0.000061 df H 6.181237 17.286011 6.568413 -0.000036 -0.000025 0.000014 df H 3.552189 17.221616 8.721184 -0.000006 0.000016 -0.000018 df H 13.064212 7.006746 8.415672 0.000032 -0.000033 0.000004 df H 15.125966 6.598243 5.764592 -0.000061 -0.000030 -0.000125 df H 11.771966 6.877488 5.271840 -0.000063 0.000002 0.000019 df H 5.483675 14.242667 20.989993 0.000018 -0.000016 0.000009 df H 5.988658 15.387893 17.828326 0.000026 -0.000066 0.000012 df H 5.917976 17.569527 20.415491 -0.000013 -0.000059 0.000073 df H 14.115702 4.113623 17.702837 -0.000217 -0.000018 -0.000035 df H 11.692441 5.313986 19.743254 0.000023 0.000168 0.000155 df H 14.788571 6.710700 19.796545 -0.000055 0.000011 0.000033 df H 4.883695 25.087054 20.582097 -0.000040 -0.000039 -0.000002 df H 3.212095 25.082453 17.627461 -0.000044 -0.000010 -0.000067 df H 6.018265 26.947936 17.978849 -0.000108 -0.000057 -0.000042 df H 3.845233 21.487337 8.433079 0.000034 0.000057 -0.000037 df H 4.225786 23.648218 5.842069 -0.000054 0.000303 0.000008 df H 3.065695 24.765275 8.827081 0.000008 0.000036 0.000030 df H 13.230878 20.597448 1.249477 -0.000036 0.000189 0.000188 df H 16.169217 19.070119 1.986135 -0.000040 0.000023 -0.000016 df H 15.321298 21.970283 3.545552 0.000137 -0.000083 0.000003 df H 16.743627 20.706509 24.516738 -0.000021 0.000025 -0.000005 df H 14.209413 19.039713 22.985332 0.000145 -0.000015 -0.000081 df H 13.523430 21.469243 25.257843 -0.000040 -0.000049 -0.000071 df H 10.450658 28.563838 19.847400 0.000083 0.000065 0.000121 df H 8.529853 30.383681 17.708819 0.000038 0.000014 0.000018 df H 10.749682 31.945832 19.735566 0.000028 -0.000012 0.000040 df H 22.360268 31.790104 17.846675 -0.000045 -0.000014 0.000051 df H 24.269302 30.809044 20.461558 -0.000068 0.000073 0.000098 df H 21.586259 32.831944 20.988921 -0.000013 -0.000018 0.000003 df H 22.450954 33.692389 6.567378 0.000007 0.000037 -0.000020 df H 23.862805 30.600332 6.552801 -0.000069 0.000011 -0.000151 df H 25.068684 33.024976 8.610194 0.000037 -0.000080 -0.000011 df H 10.087461 28.351911 5.751288 0.000081 0.000070 -0.000049 df H 12.023069 31.116165 5.309961 0.000093 0.000026 0.000057 df H 11.476608 29.883450 8.431328 0.000075 0.000103 0.000033 df H 23.190388 22.917158 1.250088 -0.000055 -0.000094 -0.000067 df H 20.317176 21.280600 1.980715 0.000057 0.000024 -0.000042 df H 23.219921 20.395394 3.519933 0.000029 0.000004 0.000036 df H 30.321291 29.231735 5.890292 0.000167 -0.000045 -0.000002 df H 31.837250 29.773170 8.874130 0.000063 -0.000020 -0.000031 df H 28.583775 30.626825 8.452491 0.000141 -0.000051 0.000067 df H 31.975155 29.509024 17.643197 -0.000045 0.000052 0.000050 df H 32.290506 26.154732 18.021584 -0.000033 0.000063 -0.000085 df H 31.219023 28.065438 20.615679 0.000048 0.000150 -0.000007 df H 21.361899 19.878493 24.431846 0.000017 0.000042 0.000027 df H 21.372006 22.969897 23.017525 0.000022 0.000021 0.000014 df H 23.723029 22.140840 25.324149 -0.000005 0.000114 -0.000069 df H 34.076261 22.133768 17.755377 0.000056 -0.000057 -0.000010 df H 34.284839 19.450010 19.811012 -0.000005 -0.000013 0.000052 df H 31.516082 21.419682 19.877461 0.000068 -0.000079 0.000076 df H 28.356109 9.467205 17.909464 -0.000002 0.000037 -0.000001 df H 26.516220 8.308495 20.502504 -0.000115 -0.000025 -0.000118 df H 29.607339 9.614692 21.068759 -0.000048 0.000033 0.000088 df H 27.955360 6.441178 8.871077 -0.000101 0.000026 0.000033 df H 30.024146 8.203606 6.847048 0.000030 -0.000025 -0.000028 df H 26.662108 8.674407 6.662912 0.000087 -0.000033 -0.000041 df H 31.578971 21.750252 5.933417 0.000054 -0.000082 -0.000126 df H 33.003609 18.700267 5.450593 0.000092 -0.000041 0.000019 df H 32.170086 19.732123 8.581766 0.000042 0.000019 0.000020 df H 20.286577 13.130311 1.295467 -0.000173 -0.000164 0.000138 df H 20.189291 16.447619 1.993113 -0.000044 0.000026 0.000011 df H 18.068998 14.312569 3.574321 0.000001 0.000035 -0.000044 df H 22.065774 3.920936 5.866623 -0.000011 0.000094 0.000003 df H 21.558636 2.241096 8.772243 -0.000081 -0.000056 -0.000034 df H 24.095904 4.478125 8.527344 -0.000092 -0.000109 0.000086 df H 20.663958 3.624902 20.654451 0.000077 0.000081 0.000035 df H 21.552850 2.202306 17.703379 0.000087 -0.000032 0.000095 df H 18.500349 3.643582 18.039976 0.000128 -0.000026 0.000093 df H 21.032646 14.726197 23.016970 -0.000096 0.000086 -0.000049 df H 19.233095 12.901917 25.248043 -0.000054 0.000019 -0.000011 df H 18.291439 16.075175 24.511354 -0.000031 -0.000007 -0.000005 df binding energy -20.8639095Ha -567.73610eV -13092.562kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.3942378Ha Electrostatic = -1.7511860Ha Exchange-correlation = 7.3740826Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3984907Ha ===================== Total DFT-D energy = -18979.0463195Ha Total Energy Binding E Time Iter Ef -18979.046320Ha -20.8639095Ha 9.8m 14 Df binding energy extrapolated to T=0K -20.8639095 Ha -567.73610 eV Evaluating last optimization step: Predicted energy change = -0.504E-04 Ha Actual energy change = -0.741E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.896310 11.220588 9.383754 2 S 7.870725 12.338289 11.271348 3 Au 8.401105 9.826118 4.635329 4 S 6.905121 9.662874 2.739519 5 Au 9.520064 12.885886 7.009733 6 Au 11.379053 13.582807 8.993697 7 Au 7.555300 12.918441 5.010712 8 Au 7.732160 8.139864 6.990590 9 Au 6.204088 9.375602 8.977392 10 Au 8.708349 6.424971 5.016430 11 Au 12.319939 11.871245 7.039426 12 Au 14.734367 10.883874 7.760266 13 Au 11.794640 14.399880 6.249561 14 Au 13.778222 10.633701 5.043658 15 Au 7.208424 11.047363 7.011998 16 S 5.222767 8.107421 10.783601 17 S 15.079463 9.742856 3.210570 18 Au 12.749808 8.971406 7.047176 19 Au 11.565641 10.334065 9.403576 20 S 13.044368 10.658168 11.282855 21 Au 10.671043 11.492433 4.656693 22 S 11.299010 12.860717 2.753863 23 Au 12.407095 7.019823 9.023888 24 S 11.214328 16.587428 5.440104 25 S 10.778156 15.068507 10.802004 26 Au 10.474546 7.080612 7.043651 27 S 14.003261 6.802287 10.827955 28 Au 12.927833 6.244725 6.288459 29 S 15.116058 5.644770 5.505633 30 S 16.753586 9.861559 8.551504 31 Au 8.419468 5.469729 7.736328 32 S 6.521091 4.209715 8.501494 33 S 7.275366 5.777832 3.179613 34 S 7.682366 14.479405 3.168331 35 Au 9.464805 8.465235 9.400856 36 S 9.005354 6.973347 11.247974 37 Au 10.981959 8.693146 4.660516 38 S 11.863847 7.487072 2.756443 39 Au 6.869624 13.636058 7.724672 40 Au 5.266309 9.337407 6.248809 41 S 3.659933 7.733423 5.447574 42 S 6.753624 15.898149 8.520465 43 Au 5.858656 6.166768 9.620645 44 Au 5.467432 6.740051 4.326210 45 Au 8.773832 15.488201 9.645847 46 Au 9.427216 15.535715 4.332499 47 Au 15.376987 8.322458 9.674349 48 Au 15.110074 7.697207 4.364914 49 Au 11.269688 5.461651 3.800356 50 S 10.544508 3.428560 4.745181 51 Au 11.037226 3.755424 7.025039 52 Au 10.270644 5.287544 10.199357 53 S 11.608522 3.561819 9.302557 54 Au 13.373791 13.296176 3.770622 55 S 15.464579 13.788079 4.741145 56 Au 14.892683 14.009055 7.012385 57 Au 13.938637 12.570899 10.241384 58 S 14.753096 14.568524 9.293487 59 Au 5.429135 11.172598 3.776795 60 S 4.009968 12.815803 4.692365 61 Au 4.085692 12.251256 6.976735 62 Au 5.793171 12.070399 10.198249 63 S 3.642968 11.860786 9.255017 64 Au 9.998735 10.006356 7.024508 65 C 2.654707 8.511519 4.123642 66 C 7.079794 3.966350 3.401656 67 C 3.417587 8.285074 10.491914 68 C 7.064091 3.078769 9.843692 69 C 2.689046 13.328921 9.800490 70 C 2.298517 12.393434 4.180606 71 C 7.729081 10.688084 1.454584 72 C 7.842777 11.038601 12.573258 73 C 5.496174 15.999027 9.854023 74 C 11.823916 16.548350 10.504775 75 C 12.365185 17.058602 4.088266 76 C 6.212587 15.556483 3.405714 77 C 11.703036 11.625095 1.454141 78 C 15.903155 15.486919 4.205071 79 C 16.505677 14.721788 9.819522 80 C 11.933346 11.345093 12.575245 81 C 17.463381 10.910271 9.882077 82 C 14.760358 5.154138 10.535357 83 C 14.951122 4.371972 4.193893 84 C 16.743776 10.468207 3.482249 85 C 10.566093 7.695724 1.470693 86 C 11.729946 2.136899 4.198705 87 C 10.842210 1.981564 9.838162 88 C 10.127092 7.588209 12.571234 89 H 2.180728 7.716481 3.533815 90 H 3.270970 9.147363 3.475855 91 H 1.879737 9.113287 4.615052 92 H 6.913283 3.707810 4.453382 93 H 8.004317 3.491640 3.050491 94 H 6.229456 3.639410 2.789738 95 H 2.901836 7.536895 11.107426 96 H 3.169061 8.142922 9.434344 97 H 3.131658 9.297393 10.803413 98 H 7.469708 2.176835 9.367938 99 H 6.187373 2.812040 10.447680 100 H 7.825775 3.551150 10.475880 101 H 2.584340 13.275497 10.891577 102 H 1.699768 13.273063 9.328051 103 H 3.184728 14.260234 9.513997 104 H 2.034810 11.370609 4.462593 105 H 2.236190 12.514098 3.091490 106 H 1.622296 13.105219 4.671090 107 H 7.001479 10.899700 0.661195 108 H 8.556381 10.091473 1.051017 109 H 8.107682 11.626173 1.876225 110 H 8.860346 10.957413 12.973699 111 H 7.519298 10.075382 12.163314 112 H 7.156291 11.361034 13.365875 113 H 5.530250 15.115332 10.502792 114 H 4.513804 16.078351 9.371104 115 H 5.688487 16.905006 10.443612 116 H 11.832544 16.822599 9.444054 117 H 12.842761 16.303444 10.827790 118 H 11.422956 17.373917 11.106859 119 H 11.880533 17.829244 3.475307 120 H 12.627653 16.192998 3.467593 121 H 13.265776 17.476065 4.556319 122 H 5.338054 15.003185 3.043451 123 H 6.362334 16.465965 2.809910 124 H 6.073160 15.813641 4.461666 125 H 12.271825 12.127238 0.661518 126 H 10.751387 11.261209 1.048149 127 H 12.287453 10.792778 1.862668 128 H 16.045336 15.468768 3.117008 129 H 16.847547 15.755283 4.695987 130 H 15.125882 16.207018 4.472865 131 H 16.920523 15.615503 9.336378 132 H 17.087400 13.840488 9.536612 133 H 16.520395 14.851590 10.909348 134 H 11.304230 10.519245 12.928776 135 H 11.309579 12.155146 12.180349 136 H 12.553686 11.716428 13.400962 137 H 18.032381 11.712686 9.395741 138 H 18.142756 10.292502 10.483536 139 H 16.677592 11.334808 10.518699 140 H 15.005407 5.009829 9.477280 141 H 14.031780 4.396666 10.849458 142 H 15.667529 5.087876 11.149107 143 H 14.793339 3.408525 4.694372 144 H 15.888094 4.341161 3.623302 145 H 14.108980 4.590299 3.525861 146 H 16.710872 11.509738 3.139829 147 H 17.464758 9.895755 2.884329 148 H 17.023677 10.441790 4.541275 149 H 10.735194 6.948261 0.685531 150 H 10.683713 8.703705 1.054710 151 H 9.561702 7.573886 1.891449 152 H 11.676705 2.074870 3.104483 153 H 11.408339 1.185937 4.642071 154 H 12.751003 2.369721 4.512476 155 H 10.934896 1.918216 10.929865 156 H 11.405277 1.165410 9.368225 157 H 9.789963 1.928101 9.546344 158 H 11.129997 7.792768 12.180056 159 H 10.177716 6.827400 13.360689 160 H 9.679413 8.506616 12.970850 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.429E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.087662 Norm of Displacement of Cartesian Coordinates: 0.138125 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 22 -18979.0463195 -0.0000741 0.000583 0.024019 Step 22 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.740916E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.582757E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.240192E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.647545Ha -20.4651352Ha 1.52E-02 9.9m 1 Ef -18978.640304Ha -20.4578936Ha 1.19E-02 9.9m 2 Ef -18978.648481Ha -20.4660712Ha 2.43E-03 9.9m 3 Ef -18978.647877Ha -20.4654674Ha 1.17E-03 9.9m 4 Ef -18978.647790Ha -20.4653795Ha 8.18E-04 10.0m 5 Ef -18978.647755Ha -20.4653449Ha 5.54E-04 10.0m 6 Ef -18978.647757Ha -20.4653469Ha 9.07E-05 10.0m 7 Ef -18978.647777Ha -20.4653668Ha 3.93E-05 10.0m 8 Ef -18978.647781Ha -20.4653712Ha 1.83E-05 10.0m 9 Ef -18978.647783Ha -20.4653725Ha 1.10E-05 10.1m 10 Ef -18978.647783Ha -20.4653733Ha 6.61E-06 10.1m 11 Ef -18978.647785Ha -20.4653745Ha 2.28E-06 10.1m 12 Ef -18978.647785Ha -20.4653750Ha 9.75E-07 10.1m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16408Ha -4.465eV Energy of Lowest Unoccupied Molecular Orbital: -0.11364Ha -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 16.810213 21.201872 17.731557 -0.001874 -0.001826 0.000321 df S 14.872523 23.311479 21.300695 0.001210 0.001782 -0.000611 df Au 15.876764 18.568239 8.761551 -0.000175 0.001782 -0.000352 df S 13.049890 18.260340 5.176026 0.001181 -0.000516 0.000391 df Au 17.991443 24.349591 13.249990 -0.000125 -0.000043 -0.000158 df Au 21.499705 25.667523 16.999729 0.001687 0.002813 0.001599 df Au 14.282210 24.408199 9.469617 -0.002247 0.001254 -0.001406 df Au 14.610041 15.381946 13.212093 0.000094 0.000137 -0.000301 df Au 11.722585 17.717544 16.965906 -0.002973 -0.000356 0.001696 df Au 16.454827 12.141362 9.482149 -0.000285 -0.003066 -0.001651 df Au 23.279759 22.432678 13.307903 -0.000210 -0.000435 -0.000376 df Au 27.841517 20.566210 14.665085 -0.002524 -0.000683 0.002268 df Au 22.288063 27.208638 11.813621 -0.001374 -0.003724 -0.001871 df Au 26.033611 20.095340 9.534852 0.002767 0.001565 -0.001291 df Au 13.620192 20.876111 13.252822 0.000395 0.000179 -0.000332 df S 9.871741 15.315531 20.377524 -0.000959 -0.000264 -0.000052 df S 28.490751 18.415068 6.068555 0.000201 -0.000089 0.000010 df Au 24.092218 16.954112 13.320429 0.000039 0.000249 0.000018 df Au 21.851481 19.525458 17.769786 -0.000576 0.002059 0.000187 df S 24.651219 20.139015 21.318690 -0.000982 -0.000984 -0.000455 df Au 20.166096 21.715621 8.803946 0.001884 -0.001106 -0.000317 df S 21.355646 24.300469 5.208239 -0.001721 0.001196 0.000943 df Au 23.445346 13.264429 17.051999 0.001194 -0.002548 0.001929 df S 21.189788 31.340627 10.278562 -0.000327 0.000362 0.000063 df S 20.360580 28.475130 20.415469 0.000386 0.000773 -0.000121 df Au 19.791101 13.380084 13.312012 -0.000234 0.000180 -0.000297 df S 26.464904 12.857694 20.457516 0.000793 -0.000537 -0.000282 df Au 24.427349 11.801904 11.882675 -0.002314 0.002894 -0.002019 df S 28.563325 10.668993 10.400426 -0.000071 0.000444 0.000091 df S 31.661623 18.636321 16.155626 -0.000287 -0.000222 -0.000261 df Au 15.910028 10.334867 14.618225 0.001388 0.002448 0.002949 df S 12.324589 7.951891 16.065001 -0.000297 0.000371 -0.000514 df S 13.746517 10.918832 6.010587 -0.000231 -0.000391 0.000041 df S 14.523955 27.352028 5.984471 -0.000274 0.000451 0.000208 df Au 17.880103 15.998113 17.765255 0.002765 -0.000472 0.000713 df S 17.010208 13.183704 21.258906 -0.001284 0.000608 -0.000303 df Au 20.751234 16.428106 8.810105 -0.002240 -0.001520 -0.000485 df S 22.416115 14.151293 5.207453 0.000375 0.001270 0.000626 df Au 12.984290 25.767581 14.598298 0.001278 -0.001850 0.002181 df Au 9.952274 17.642996 11.808320 0.003716 0.000636 -0.001812 df S 6.914737 14.613063 10.295853 0.000444 0.000042 -0.000131 df S 12.761881 30.043912 16.098295 0.000404 -0.000099 -0.000176 df Au 11.071261 11.650826 18.177663 0.000323 0.000062 -0.000237 df Au 10.332652 12.734802 8.180447 0.000004 0.000068 -0.000006 df Au 16.579180 29.269874 18.224053 -0.000218 0.000008 -0.000196 df Au 17.818726 29.350618 8.182695 0.000116 -0.000465 -0.000019 df Au 29.059962 15.728332 18.277626 0.000046 0.000044 -0.000227 df Au 28.553210 14.549215 8.247198 0.000079 0.000004 -0.000013 df Au 21.296531 10.322614 7.180712 0.000839 -0.000665 -0.001084 df S 19.928936 6.478743 8.964078 -0.000267 0.000091 0.000417 df Au 20.854916 7.100744 13.274240 -0.000268 0.000109 0.000014 df Au 19.401661 10.000359 19.272922 -0.000187 0.000024 -0.000025 df S 21.930540 6.737268 17.581011 0.000356 -0.000372 0.000222 df Au 25.275419 25.125980 7.127829 0.001450 -0.002238 -0.002209 df S 29.226278 26.060757 8.956884 -0.000654 0.001402 0.000949 df Au 28.141321 26.474650 13.249402 0.000006 -0.000049 0.000001 df Au 26.340663 23.753312 19.350093 0.001521 -0.000067 0.001360 df S 27.878716 27.530335 17.562164 -0.000473 0.000249 -0.000565 df Au 10.260626 21.111851 7.139541 -0.001139 -0.000575 -0.000843 df S 7.578844 24.217483 8.868650 0.000006 0.000391 0.000018 df Au 7.720585 23.152571 13.188326 0.000046 0.000053 0.000131 df Au 10.948592 22.807460 19.269933 -0.000161 -0.002547 0.001156 df S 6.881467 22.415235 17.495467 0.000041 0.001439 -0.000405 df Au 18.893436 18.908855 13.275875 -0.000184 0.000667 0.000461 df C 5.021462 16.077120 7.784988 0.000236 -0.000135 0.000417 df C 13.371290 7.496472 6.439997 -0.000304 0.000576 0.000199 df C 6.460539 15.650733 19.828020 0.000339 0.000117 0.000106 df C 13.345854 5.820860 18.608136 0.000095 0.000089 -0.000320 df C 5.091658 25.199309 18.523987 0.000205 -0.000491 -0.000092 df C 4.348513 23.410188 7.898524 0.000598 -0.000301 0.000152 df C 14.604726 20.200951 2.749951 -0.000310 -0.000099 0.000059 df C 14.815552 20.850427 23.755109 0.000000 0.000224 -0.000187 df C 10.393360 30.238723 18.625286 0.000281 0.000054 -0.000284 df C 22.337903 31.270159 19.853290 -0.000135 -0.000449 0.000173 df C 23.365355 32.235329 7.726212 -0.000108 0.000014 0.000315 df C 11.748147 29.390168 6.428185 0.000068 -0.000129 -0.000063 df C 22.119052 21.964516 2.753866 -0.000213 0.000352 0.000323 df C 30.043328 29.275349 7.948145 -0.000249 -0.000456 0.000058 df C 31.191353 27.809112 18.557363 -0.000437 -0.000167 -0.000059 df C 22.556768 21.441569 23.762407 0.000250 -0.000343 -0.000392 df C 33.005532 20.612432 18.673671 -0.000181 -0.000122 -0.000195 df C 27.898063 9.745765 19.901886 -0.000058 0.000122 0.000186 df C 28.252870 8.271686 7.912994 -0.000033 0.000258 0.000211 df C 31.638794 19.779507 6.587713 -0.000454 -0.000399 0.000093 df C 19.963676 14.541464 2.777641 0.000383 -0.000068 -0.000020 df C 22.177336 4.045581 7.931196 -0.000247 0.000177 -0.000088 df C 20.477219 3.751335 18.586770 0.000154 0.000319 -0.000224 df C 19.130022 14.346807 23.758320 -0.000002 0.000178 0.000124 df H 4.124271 14.571628 6.675825 -0.000041 0.000009 -0.000092 df H 6.190243 17.270334 6.556324 -0.000007 -0.000005 -0.000067 df H 3.558810 17.221892 8.707061 0.000023 0.000041 -0.000008 df H 13.055238 7.013980 8.428674 0.000131 -0.000055 0.000006 df H 15.118219 6.593992 5.782372 -0.000010 -0.000109 -0.000073 df H 11.765561 6.876872 5.283131 -0.000013 -0.000011 -0.000013 df H 5.485871 14.235836 20.989812 0.000003 -0.000033 -0.000033 df H 5.989999 15.383788 17.829397 -0.000010 -0.000025 0.000004 df H 5.919246 17.563571 20.416779 -0.000038 -0.000018 0.000004 df H 14.113076 4.113088 17.715438 -0.000182 -0.000081 -0.000005 df H 11.686695 5.319448 19.747181 -0.000005 0.000103 0.000110 df H 14.784378 6.715172 19.802682 0.000006 -0.000003 0.000010 df H 4.891426 25.099858 20.585843 -0.000022 0.000005 0.000029 df H 3.222528 25.105212 17.629894 -0.000026 -0.000012 -0.000004 df H 6.040072 26.953537 17.985111 -0.000061 -0.000054 0.000033 df H 3.856798 21.474147 8.425129 0.000025 0.000099 -0.000084 df H 4.232119 23.643151 5.840864 -0.000036 0.000321 0.000021 df H 3.062268 24.746631 8.826548 -0.000082 0.000009 0.000001 df H 13.231578 20.594411 1.247302 0.000014 0.000071 0.000140 df H 16.171853 19.076739 1.989534 -0.000021 -0.000016 -0.000085 df H 15.315416 21.975661 3.546394 0.000190 -0.000115 0.000032 df H 16.740731 20.682490 24.502580 -0.000031 -0.000009 -0.000025 df H 14.188586 19.035531 22.980564 0.000015 0.000024 -0.000008 df H 13.529299 21.463805 25.260771 -0.000030 -0.000070 -0.000049 df H 10.456543 28.567926 19.850216 -0.000014 0.000000 0.000065 df H 8.534237 30.391811 17.718305 -0.000005 -0.000046 0.000032 df H 10.762459 31.950543 19.737745 -0.000009 0.000019 -0.000017 df H 22.357470 31.786012 17.848047 0.000032 -0.000006 0.000016 df H 24.263232 30.807613 20.464482 -0.000005 0.000062 0.000013 df H 21.580139 32.832718 20.987602 -0.000019 0.000017 -0.000047 df H 22.444688 33.682243 6.560053 0.000013 0.000026 -0.000023 df H 23.875493 30.598534 6.560972 0.000014 0.000009 -0.000084 df H 25.060058 33.037374 8.612773 0.000056 -0.000129 -0.000015 df H 10.096355 28.347448 5.736735 0.000037 0.000062 -0.000028 df H 12.034439 31.111034 5.306453 0.000034 0.000027 0.000023 df H 11.477162 29.870597 8.423973 -0.000028 -0.000015 0.000050 df H 23.193444 22.912623 1.255151 -0.000019 -0.000097 -0.000053 df H 20.320853 21.274747 1.987926 0.000045 -0.000023 -0.000036 df H 23.224400 20.392432 3.526153 0.000031 -0.000004 0.000020 df H 30.318589 29.243305 5.892734 0.000117 -0.000003 -0.000015 df H 31.822253 29.792428 8.881335 0.000106 -0.000026 -0.000067 df H 28.564178 30.627791 8.446910 0.000070 -0.000067 -0.000036 df H 31.985255 29.492304 17.642263 0.000015 0.000083 0.000062 df H 32.283280 26.137111 18.029136 -0.000051 0.000062 -0.000017 df H 31.216787 28.058321 20.616433 0.000014 0.000109 -0.000000 df H 21.365943 19.883276 24.432801 0.000017 0.000036 0.000069 df H 21.379418 22.974617 23.018550 0.000007 0.000032 0.000041 df H 23.731829 22.140401 25.322021 -0.000017 0.000079 -0.000038 df H 34.086411 22.126094 17.756396 0.000024 0.000002 -0.000029 df H 34.283894 19.440728 19.811787 -0.000001 -0.000013 0.000029 df H 31.520918 21.420283 19.873438 0.000052 0.000009 0.000016 df H 28.356103 9.472627 17.901233 0.000032 0.000011 -0.000012 df H 26.526211 8.311458 20.499844 -0.000077 -0.000030 -0.000136 df H 29.616731 9.622743 21.055381 -0.000011 0.000019 0.000034 df H 27.951225 6.447839 8.851255 -0.000086 0.000030 -0.000001 df H 30.026147 8.214836 6.838903 0.000037 -0.000048 -0.000013 df H 26.665099 8.690910 6.647879 0.000070 0.000000 -0.000101 df H 31.582255 21.750615 5.947653 0.000114 0.000053 -0.000038 df H 33.000448 18.698479 5.456362 0.000077 -0.000017 0.000000 df H 32.164465 19.724806 8.589746 -0.000003 0.000135 0.000038 df H 20.283793 13.127065 1.296166 -0.000135 -0.000101 0.000170 df H 20.186308 16.445119 1.988347 -0.000042 0.000059 0.000001 df H 18.065391 14.313615 3.573128 -0.000039 0.000081 -0.000013 df H 22.075923 3.928468 5.863466 -0.000041 0.000100 0.000010 df H 21.576220 2.246102 8.768707 -0.000069 -0.000071 -0.000050 df H 24.105366 4.492593 8.523385 -0.000096 -0.000091 0.000076 df H 20.648084 3.627268 20.650062 0.000071 0.000022 0.000073 df H 21.541061 2.209081 17.698344 0.000111 -0.000039 0.000113 df H 18.489644 3.654361 18.031639 0.000112 0.000004 0.000112 df H 21.027526 14.725280 23.020768 -0.000065 -0.000005 -0.000026 df H 19.220043 12.912414 25.253924 -0.000011 -0.000018 -0.000019 df H 18.287460 16.086165 24.507578 -0.000031 -0.000087 -0.000042 df binding energy -20.8639786Ha -567.73799eV -13092.606kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.4471188Ha Electrostatic = -1.6999656Ha Exchange-correlation = 7.3757871Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3986036Ha ===================== Total DFT-D energy = -18979.0463887Ha Total Energy Binding E Time Iter Ef -18979.046389Ha -20.8639786Ha 10.2m 14 Df binding energy extrapolated to T=0K -20.8639786 Ha -567.73799 eV Evaluating last optimization step: Predicted energy change = -0.429E-04 Ha Actual energy change = -0.692E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.895582 11.219547 9.383136 2 S 7.870200 12.335904 11.271842 3 Au 8.401622 9.825889 4.636413 4 S 6.905704 9.662956 2.739035 5 Au 9.520662 12.885249 7.011593 6 Au 11.377154 13.582668 8.995869 7 Au 7.557820 12.916263 5.011105 8 Au 7.731301 8.139776 6.991538 9 Au 6.203325 9.375720 8.977971 10 Au 8.707519 6.424932 5.017737 11 Au 12.319118 11.870862 7.042239 12 Au 14.733096 10.883170 7.760429 13 Au 11.794335 14.398191 6.251499 14 Au 13.776393 10.633996 5.045627 15 Au 7.207495 11.047162 7.013091 16 S 5.223900 8.104630 10.783321 17 S 15.076656 9.744834 3.211341 18 Au 12.749053 8.971730 7.048867 19 Au 11.563306 10.332427 9.403366 20 S 13.044863 10.657108 11.281365 21 Au 10.671438 11.491412 4.658848 22 S 11.300921 12.859254 2.756081 23 Au 12.406743 7.019233 9.023529 24 S 11.213153 16.584745 5.439181 25 S 10.774355 15.068390 10.803401 26 Au 10.473000 7.080436 7.044414 27 S 14.004624 6.803999 10.825651 28 Au 12.926396 6.245299 6.288041 29 S 15.115061 5.645788 5.503668 30 S 16.754609 9.861916 8.549189 31 Au 8.419224 5.468976 7.735632 32 S 6.521892 4.207960 8.501232 33 S 7.274343 5.777997 3.180666 34 S 7.685746 14.474070 3.166846 35 Au 9.461743 8.465837 9.400968 36 S 9.001414 6.976516 11.249729 37 Au 10.981080 8.693379 4.662107 38 S 11.862097 7.488542 2.755665 39 Au 6.870990 13.635617 7.725087 40 Au 5.266517 9.336272 6.248694 41 S 3.659121 7.732900 5.448331 42 S 6.753297 15.898554 8.518851 43 Au 5.858659 6.165352 9.619205 44 Au 5.467804 6.738967 4.328906 45 Au 8.773324 15.488950 9.643753 46 Au 9.429264 15.531678 4.330096 47 Au 15.377870 8.323075 9.672103 48 Au 15.109708 7.699113 4.364229 49 Au 11.269639 5.462492 3.799869 50 S 10.545939 3.428403 4.743586 51 Au 11.035946 3.757552 7.024425 52 Au 10.266917 5.291962 10.198791 53 S 11.605142 3.565209 9.303470 54 Au 13.375175 13.296096 3.771885 55 S 15.465880 13.790758 4.739779 56 Au 14.891746 14.009782 7.011282 57 Au 13.938879 12.569712 10.239628 58 S 14.752781 14.568426 9.293497 59 Au 5.429689 11.171910 3.778082 60 S 4.010552 12.815340 4.693087 61 Au 4.085558 12.251813 6.978961 62 Au 5.793746 12.069188 10.197209 63 S 3.641516 11.861632 9.258202 64 Au 9.997976 10.006135 7.025290 65 C 2.657243 8.507645 4.119638 66 C 7.075782 3.966962 3.407900 67 C 3.418770 8.282011 10.492536 68 C 7.062322 3.080266 9.847001 69 C 2.694390 13.334900 9.802472 70 C 2.301134 12.388138 4.179719 71 C 7.728488 10.689883 1.455211 72 C 7.840052 11.033571 12.570662 73 C 5.499929 16.001643 9.856077 74 C 11.820709 16.547455 10.505909 75 C 12.364413 17.058202 4.088536 76 C 6.216851 15.552607 3.401649 77 C 11.704898 11.623121 1.457283 78 C 15.898245 15.491848 4.205977 79 C 16.505753 14.715948 9.820133 80 C 11.936528 11.346390 12.574524 81 C 17.465775 10.907629 9.881681 82 C 14.763019 5.157237 10.531625 83 C 14.950775 4.377188 4.187376 84 C 16.742529 10.466864 3.486068 85 C 10.564323 7.695011 1.469864 86 C 11.735741 2.140829 4.197008 87 C 10.836078 1.985121 9.835695 88 C 10.123172 7.592003 12.572361 89 H 2.182470 7.710973 3.532695 90 H 3.275735 9.139067 3.469457 91 H 1.883241 9.113433 4.607578 92 H 6.908534 3.711638 4.460262 93 H 8.000217 3.489390 3.059900 94 H 6.226067 3.639084 2.795713 95 H 2.902998 7.533280 11.107330 96 H 3.169771 8.140750 9.434910 97 H 3.132330 9.294242 10.804094 98 H 7.468318 2.176553 9.374606 99 H 6.184332 2.814930 10.449758 100 H 7.823556 3.553516 10.479128 101 H 2.588431 13.282273 10.893559 102 H 1.705289 13.285106 9.329338 103 H 3.196269 14.263198 9.517311 104 H 2.040930 11.363629 4.458386 105 H 2.239541 12.511417 3.090852 106 H 1.620483 13.095353 4.670808 107 H 7.001850 10.898093 0.660044 108 H 8.557776 10.094975 1.052816 109 H 8.104569 11.629019 1.876671 110 H 8.858813 10.944702 12.966207 111 H 7.508277 10.073169 12.160791 112 H 7.159397 11.358157 13.367424 113 H 5.533364 15.117495 10.504282 114 H 4.516124 16.082654 9.376123 115 H 5.695248 16.907499 10.444765 116 H 11.831063 16.820433 9.444779 117 H 12.839549 16.302687 10.829338 118 H 11.419718 17.374326 11.106161 119 H 11.877217 17.823875 3.471431 120 H 12.634367 16.192047 3.471917 121 H 13.261212 17.482625 4.557683 122 H 5.342761 15.000823 3.035750 123 H 6.368351 16.463250 2.808054 124 H 6.073452 15.806839 4.457774 125 H 12.273442 12.124838 0.664197 126 H 10.753332 11.258111 1.051965 127 H 12.289823 10.791210 1.865960 128 H 16.043906 15.474890 3.118301 129 H 16.839611 15.765474 4.699800 130 H 15.115512 16.207529 4.469912 131 H 16.925868 15.606655 9.335884 132 H 17.083576 13.831163 9.540608 133 H 16.519212 14.847824 10.909747 134 H 11.306370 10.521776 12.929281 135 H 11.313501 12.157644 12.180892 136 H 12.558343 11.716196 13.399836 137 H 18.037752 11.708625 9.396280 138 H 18.142255 10.287590 10.483946 139 H 16.680152 11.335126 10.516570 140 H 15.005403 5.012698 9.472925 141 H 14.037066 4.398234 10.848050 142 H 15.672499 5.092136 11.142028 143 H 14.791151 3.412049 4.683883 144 H 15.889152 4.347104 3.618992 145 H 14.110562 4.599032 3.517906 146 H 16.712610 11.509930 3.147363 147 H 17.463085 9.894809 2.887383 148 H 17.020702 10.437918 4.545498 149 H 10.733721 6.946543 0.685901 150 H 10.682134 8.702382 1.052188 151 H 9.559793 7.574439 1.890818 152 H 11.682075 2.078856 3.102813 153 H 11.417644 1.188586 4.640200 154 H 12.756010 2.377378 4.510381 155 H 10.926495 1.919468 10.927542 156 H 11.399039 1.168995 9.365560 157 H 9.784298 1.933805 9.541932 158 H 11.127287 7.792282 12.182066 159 H 10.170809 6.832955 13.363801 160 H 9.677307 8.512432 12.968852 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.412E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.085415 Norm of Displacement of Cartesian Coordinates: 0.122840 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 23 -18979.0463887 -0.0000692 0.000828 0.020369 Step 23 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.691675E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.828474E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.203694E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.647603Ha -20.4651925Ha 1.52E-02 10.3m 1 Ef -18978.640300Ha -20.4578899Ha 1.19E-02 10.3m 2 Ef -18978.648479Ha -20.4660693Ha 2.43E-03 10.3m 3 Ef -18978.647878Ha -20.4654678Ha 1.18E-03 10.4m 4 Ef -18978.647791Ha -20.4653809Ha 8.24E-04 10.4m 5 Ef -18978.647756Ha -20.4653456Ha 5.57E-04 10.4m 6 Ef -18978.647757Ha -20.4653467Ha 9.08E-05 10.4m 7 Ef -18978.647777Ha -20.4653665Ha 3.92E-05 10.4m 8 Ef -18978.647781Ha -20.4653709Ha 1.83E-05 10.5m 9 Ef -18978.647782Ha -20.4653722Ha 1.09E-05 10.5m 10 Ef -18978.647783Ha -20.4653731Ha 6.58E-06 10.5m 11 Ef -18978.647784Ha -20.4653742Ha 2.27E-06 10.5m 12 Ef -18978.647785Ha -20.4653747Ha 9.73E-07 10.5m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16420Ha -4.468eV Energy of Lowest Unoccupied Molecular Orbital: -0.11364Ha -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 16.808898 21.200442 17.729949 -0.001754 -0.002012 0.000113 df S 14.870145 23.309741 21.300437 0.001122 0.001931 -0.000564 df Au 15.878138 18.567138 8.764481 0.000072 0.001761 -0.000206 df S 13.050559 18.259550 5.176080 0.001088 -0.000619 0.000260 df Au 17.993565 24.348421 13.254308 0.000025 -0.000067 -0.000073 df Au 21.497149 25.666872 17.004153 0.001600 0.002834 0.001543 df Au 14.287683 24.406767 9.471634 -0.002183 0.001337 -0.001409 df Au 14.607303 15.381807 13.214702 0.000079 0.000188 -0.000252 df Au 11.719756 17.718931 16.966530 -0.002949 -0.000313 0.001662 df Au 16.451084 12.139808 9.486029 -0.000300 -0.003054 -0.001411 df Au 23.279410 22.431841 13.313718 -0.000219 -0.000418 -0.000396 df Au 27.840399 20.563664 14.666561 -0.002786 -0.000666 0.002130 df Au 22.289088 27.205503 11.817529 -0.001449 -0.003891 -0.001742 df Au 26.032060 20.095137 9.539885 0.002722 0.001506 -0.001199 df Au 13.617830 20.877019 13.254818 0.000392 0.000220 -0.000240 df S 9.872222 15.311551 20.375679 -0.000786 -0.000347 -0.000083 df S 28.488091 18.420127 6.071148 -0.000129 -0.000109 0.000052 df Au 24.090895 16.953648 13.323748 0.000040 0.000323 0.000078 df Au 21.847382 19.521571 17.769198 -0.000785 0.002036 -0.000079 df S 24.653598 20.136196 21.315411 -0.000774 -0.001083 -0.000498 df Au 20.167564 21.713799 8.808986 0.001865 -0.001260 -0.000210 df S 21.360614 24.298461 5.213620 -0.001639 0.001359 0.000993 df Au 23.443629 13.262627 17.050981 0.001279 -0.002563 0.001937 df S 21.190240 31.336070 10.277676 -0.000438 0.000201 0.000017 df S 20.353836 28.474064 20.417964 0.000165 0.000590 -0.000126 df Au 19.787375 13.378088 13.313022 -0.000414 0.000103 -0.000355 df S 26.465012 12.859705 20.453246 0.000764 -0.000424 -0.000425 df Au 24.424507 11.803101 11.881320 -0.002458 0.002957 -0.001900 df S 28.562554 10.669754 10.397806 0.000061 0.000409 0.000249 df S 31.665164 18.634861 16.153012 -0.000260 -0.000270 -0.000391 df Au 15.907502 10.332039 14.615987 0.001521 0.002539 0.002777 df S 12.322422 7.948056 16.064102 -0.000299 0.000370 -0.000614 df S 13.742862 10.916743 6.014521 -0.000177 -0.000052 -0.000030 df S 14.530409 27.345136 5.983253 -0.000197 0.000328 0.000320 df Au 17.873397 15.998619 17.764376 0.002761 -0.000329 0.000599 df S 17.000654 13.186904 21.260447 -0.001372 0.000594 -0.000211 df Au 20.750676 16.428368 8.814214 -0.002384 -0.001300 -0.000305 df S 22.415011 14.153775 5.207055 0.000492 0.001297 0.000517 df Au 12.986879 25.768879 14.598841 0.001345 -0.001937 0.002136 df Au 9.952430 17.641199 11.808141 0.003844 0.000616 -0.001742 df S 6.909980 14.612439 10.299612 0.000354 0.000036 0.000055 df S 12.761806 30.047658 16.095051 0.000474 -0.000068 -0.000292 df Au 11.069005 11.648390 18.174928 0.000263 0.000136 -0.000126 df Au 10.329717 12.729712 8.187489 0.000087 -0.000069 -0.000057 df Au 16.577577 29.271550 18.222481 -0.000096 0.000060 -0.000124 df Au 17.822920 29.345082 8.181214 0.000151 -0.000410 -0.000013 df Au 29.061403 15.729388 18.276983 -0.000009 -0.000093 -0.000053 df Au 28.553458 14.552479 8.246346 0.000156 0.000094 -0.000128 df Au 21.297117 10.323413 7.179407 0.000911 -0.000778 -0.001075 df S 19.931867 6.477575 8.959784 -0.000406 0.000120 0.000375 df Au 20.852079 7.102907 13.271635 -0.000282 0.000115 0.000017 df Au 19.394119 10.007559 19.270299 -0.000129 0.000139 -0.000099 df S 21.922250 6.742513 17.581051 0.000354 -0.000285 0.000292 df Au 25.279744 25.126049 7.131340 0.001466 -0.002245 -0.002131 df S 29.230774 26.066061 8.954666 -0.000708 0.001231 0.000772 df Au 28.140830 26.475113 13.247233 -0.000043 -0.000073 -0.000043 df Au 26.342602 23.749878 19.345819 0.001597 -0.000090 0.001346 df S 27.878917 27.529135 17.561694 -0.000668 0.000288 -0.000448 df Au 10.262241 21.110788 7.141861 -0.001223 -0.000535 -0.000857 df S 7.580706 24.215990 8.870791 0.000168 0.000434 -0.000112 df Au 7.718597 23.153874 13.192917 0.000071 0.000087 0.000157 df Au 10.948083 22.806828 19.266227 -0.000077 -0.002566 0.001024 df S 6.876080 22.418068 17.501541 0.000065 0.001202 -0.000201 df Au 18.892106 18.908014 13.277430 -0.000129 0.000744 0.000513 df C 5.021431 16.070210 7.779790 0.000078 -0.000142 0.000262 df C 13.368114 7.492882 6.447446 -0.000505 0.000348 0.000201 df C 6.460404 15.645413 19.826605 0.000336 -0.000038 0.000177 df C 13.340362 5.823591 18.614564 -0.000056 0.000244 -0.000136 df C 5.097022 25.211303 18.528421 0.000022 -0.000292 -0.000215 df C 4.352299 23.401318 7.898155 0.000528 -0.000209 0.000193 df C 14.606768 20.203960 2.753685 -0.000409 0.000117 0.000195 df C 14.812258 20.844169 23.750795 0.000061 0.000123 -0.000281 df C 10.397936 30.244535 18.627433 0.000421 0.000126 -0.000034 df C 22.331280 31.269048 19.851532 -0.000309 -0.000352 0.000248 df C 23.363381 32.235104 7.724143 -0.000185 0.000090 0.000101 df C 11.756313 29.386200 6.424828 0.000340 0.000106 -0.000038 df C 22.124182 21.959062 2.761756 -0.000170 0.000290 0.000275 df C 30.036089 29.285974 7.950445 -0.000064 -0.000305 0.000218 df C 31.193367 27.800144 18.556503 -0.000258 -0.000134 -0.000144 df C 22.561390 21.443846 23.759675 0.000251 -0.000097 -0.000402 df C 33.012539 20.606992 18.673741 -0.000022 -0.000252 0.000049 df C 27.901614 9.750855 19.891708 -0.000179 0.000278 0.000181 df C 28.254672 8.277622 7.903415 -0.000066 0.000109 0.000094 df C 31.639217 19.782111 6.590173 -0.000078 -0.000525 0.000006 df C 19.959853 14.543170 2.779353 0.000263 -0.000231 -0.000035 df C 22.189101 4.050854 7.929291 -0.000103 0.000144 -0.000071 df C 20.464839 3.756863 18.584110 0.000126 0.000221 -0.000210 df C 19.122559 14.349245 23.758053 -0.000134 0.000276 0.000028 df H 4.122903 14.560968 6.677174 -0.000003 0.000016 -0.000065 df H 6.194165 17.255222 6.546791 0.000025 0.000018 -0.000116 df H 3.560655 17.222048 8.695955 0.000041 0.000061 0.000006 df H 13.049129 7.013499 8.436352 0.000189 -0.000053 0.000008 df H 15.117502 6.590521 5.795922 0.000029 -0.000139 -0.000015 df H 11.765450 6.870922 5.287850 0.000024 -0.000016 -0.000026 df H 5.485596 14.230090 20.987666 -0.000015 -0.000035 -0.000060 df H 5.989788 15.379670 17.827774 -0.000043 0.000031 -0.000007 df H 5.918508 17.558433 20.414729 -0.000044 0.000032 -0.000057 df H 14.112878 4.114897 17.727615 -0.000112 -0.000121 0.000029 df H 11.679030 5.320976 19.749670 -0.000015 0.000027 0.000046 df H 14.776140 6.721478 19.809763 0.000087 -0.000030 -0.000039 df H 4.895992 25.112411 20.590326 -0.000000 0.000005 0.000051 df H 3.227980 25.125582 17.633990 -0.000005 -0.000042 0.000055 df H 6.055339 26.960427 17.991062 -0.000004 -0.000047 0.000096 df H 3.865806 21.463567 8.423302 0.000020 0.000072 -0.000144 df H 4.237729 23.632686 5.840200 -0.000016 0.000243 0.000015 df H 3.060157 24.733015 8.824662 -0.000125 -0.000041 -0.000006 df H 13.238493 20.589102 1.244191 0.000050 -0.000012 0.000048 df H 16.180154 19.083634 1.999891 -0.000011 -0.000074 -0.000151 df H 15.308845 21.981919 3.550339 0.000222 -0.000112 0.000064 df H 16.739959 20.665571 24.489128 -0.000017 -0.000038 -0.000027 df H 14.172479 19.033211 22.977443 -0.000093 0.000033 0.000066 df H 13.536503 21.461105 25.264046 -0.000016 -0.000068 -0.000007 df H 10.459599 28.571703 19.849548 -0.000088 -0.000052 -0.000008 df H 8.537133 30.401381 17.724102 -0.000048 -0.000093 0.000035 df H 10.771628 31.955144 19.740014 -0.000045 0.000056 -0.000069 df H 22.351079 31.781619 17.845260 0.000107 0.000001 -0.000029 df H 24.257363 30.806477 20.461044 0.000062 0.000024 -0.000061 df H 21.574849 32.833951 20.983439 -0.000018 0.000051 -0.000082 df H 22.436300 33.673302 6.552509 0.000024 0.000016 -0.000000 df H 23.884779 30.597208 6.565772 0.000069 0.000010 0.000011 df H 25.052202 33.050001 8.610457 0.000058 -0.000132 -0.000011 df H 10.104504 28.345694 5.729308 -0.000029 0.000030 -0.000007 df H 12.044378 31.108754 5.306199 -0.000028 0.000023 -0.000005 df H 11.480670 29.861872 8.421028 -0.000120 -0.000129 0.000041 df H 23.199045 22.905948 1.262620 0.000021 -0.000066 -0.000018 df H 20.325643 21.268135 1.997364 0.000003 -0.000077 -0.000007 df H 23.229195 20.387556 3.535627 0.000013 -0.000027 -0.000008 df H 30.315395 29.255732 5.895457 0.000027 -0.000000 -0.000044 df H 31.809848 29.811684 8.888286 0.000100 -0.000044 -0.000084 df H 28.547309 30.630120 8.443733 -0.000015 -0.000057 -0.000135 df H 31.993782 29.479044 17.639200 0.000048 0.000090 0.000044 df H 32.279679 26.123097 18.033246 -0.000049 0.000049 0.000067 df H 31.216690 28.051743 20.615332 -0.000050 0.000035 0.000012 df H 21.368261 19.887143 24.430113 0.000012 0.000006 0.000085 df H 21.385817 22.978418 23.016154 -0.000033 0.000023 0.000043 df H 23.737553 22.139462 25.319900 -0.000031 0.000024 0.000012 df H 34.097926 22.118232 17.757518 -0.000013 0.000055 -0.000028 df H 34.286328 19.431779 19.813009 0.000001 0.000002 -0.000012 df H 31.527989 21.419947 19.870242 0.000010 0.000094 -0.000054 df H 28.353445 9.478745 17.889482 0.000082 -0.000012 -0.000014 df H 26.535853 8.312996 20.494768 -0.000017 -0.000023 -0.000119 df H 29.625336 9.629724 21.037751 0.000016 -0.000018 -0.000015 df H 27.952725 6.450815 8.835671 -0.000048 0.000018 -0.000043 df H 30.029896 8.224085 6.832378 0.000046 -0.000064 0.000026 df H 26.668768 8.701207 6.637199 0.000041 0.000049 -0.000129 df H 31.582888 21.755835 5.957464 0.000114 0.000158 0.000048 df H 32.998379 18.703499 5.454037 0.000026 0.000001 0.000005 df H 32.165547 19.721955 8.591820 -0.000055 0.000211 0.000044 df H 20.280629 13.131007 1.295972 -0.000072 -0.000016 0.000130 df H 20.181719 16.447287 1.990787 -0.000005 0.000054 -0.000028 df H 18.062288 14.314957 3.576598 -0.000067 0.000134 0.000035 df H 22.086169 3.930247 5.861781 -0.000058 0.000080 0.000004 df H 21.594494 2.250518 8.769493 -0.000090 -0.000053 -0.000080 df H 24.115796 4.506274 8.519195 -0.000087 -0.000059 0.000048 df H 20.633952 3.630393 20.647471 0.000072 -0.000013 0.000096 df H 21.528197 2.214923 17.694703 0.000127 -0.000008 0.000107 df H 18.477651 3.663033 18.026995 0.000076 0.000024 0.000106 df H 21.022047 14.720113 23.021472 0.000002 -0.000081 0.000013 df H 19.208167 12.917356 25.256497 0.000041 -0.000043 -0.000018 df H 18.284816 16.092294 24.503805 -0.000020 -0.000114 -0.000044 df binding energy -20.8640490Ha -567.73990eV -13092.650kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.4930519Ha Electrostatic = -1.6541056Ha Exchange-correlation = 7.3758605Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3986743Ha ===================== Total DFT-D energy = -18979.0464591Ha Total Energy Binding E Time Iter Ef -18979.046459Ha -20.8640490Ha 10.7m 14 Df binding energy extrapolated to T=0K -20.8640490 Ha -567.73990 eV Evaluating last optimization step: Predicted energy change = -0.412E-04 Ha Actual energy change = -0.704E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.894886 11.218791 9.382285 2 S 7.868942 12.334984 11.271706 3 Au 8.402349 9.825306 4.637964 4 S 6.906058 9.662537 2.739064 5 Au 9.521784 12.884629 7.013878 6 Au 11.375801 13.582324 8.998210 7 Au 7.560716 12.915505 5.012173 8 Au 7.729852 8.139702 6.992919 9 Au 6.201828 9.376454 8.978301 10 Au 8.705539 6.424110 5.019790 11 Au 12.318933 11.870419 7.045316 12 Au 14.732504 10.881822 7.761210 13 Au 11.794878 14.396532 6.253567 14 Au 13.775573 10.633888 5.048290 15 Au 7.206245 11.047643 7.014147 16 S 5.224155 8.102524 10.782345 17 S 15.075249 9.747511 3.212713 18 Au 12.748353 8.971484 7.050624 19 Au 11.561137 10.330371 9.403055 20 S 13.046122 10.655616 11.279630 21 Au 10.672215 11.490448 4.661515 22 S 11.303550 12.858192 2.758929 23 Au 12.405834 7.018280 9.022990 24 S 11.213392 16.582334 5.438712 25 S 10.770786 15.067826 10.804721 26 Au 10.471028 7.079379 7.044948 27 S 14.004681 6.805063 10.823392 28 Au 12.924892 6.245932 6.287324 29 S 15.114653 5.646190 5.502282 30 S 16.756483 9.861144 8.547806 31 Au 8.417887 5.467480 7.734447 32 S 6.520745 4.205930 8.500757 33 S 7.272409 5.776891 3.182747 34 S 7.689161 14.470423 3.166201 35 Au 9.458194 8.466105 9.400503 36 S 8.996359 6.978209 11.250544 37 Au 10.980785 8.693518 4.664281 38 S 11.861513 7.489855 2.755455 39 Au 6.872360 13.636304 7.725374 40 Au 5.266599 9.335321 6.248599 41 S 3.656604 7.732570 5.450320 42 S 6.753257 15.900536 8.517134 43 Au 5.857465 6.164063 9.617758 44 Au 5.466251 6.736274 4.332632 45 Au 8.772476 15.489837 9.642921 46 Au 9.431483 15.528749 4.329312 47 Au 15.378632 8.323633 9.671763 48 Au 15.109839 7.700840 4.363778 49 Au 11.269949 5.462915 3.799178 50 S 10.547490 3.427785 4.741313 51 Au 11.034445 3.758696 7.023047 52 Au 10.262926 5.295772 10.197403 53 S 11.600755 3.567984 9.303492 54 Au 13.377464 13.296133 3.773742 55 S 15.468259 13.793566 4.738605 56 Au 14.891486 14.010027 7.010134 57 Au 13.939905 12.567894 10.237367 58 S 14.752887 14.567791 9.293248 59 Au 5.430544 11.171348 3.779310 60 S 4.011537 12.814550 4.694220 61 Au 4.084505 12.252502 6.981391 62 Au 5.793476 12.068853 10.195248 63 S 3.638665 11.863131 9.261417 64 Au 9.997272 10.005690 7.026113 65 C 2.657227 8.503989 4.116888 66 C 7.074101 3.965062 3.411842 67 C 3.418698 8.279196 10.491788 68 C 7.059416 3.081712 9.850403 69 C 2.697228 13.341247 9.804818 70 C 2.303137 12.383444 4.179524 71 C 7.729569 10.691475 1.457187 72 C 7.838309 11.030259 12.568380 73 C 5.502351 16.004719 9.857213 74 C 11.817204 16.546868 10.504978 75 C 12.363369 17.058082 4.087440 76 C 6.221173 15.550508 3.399873 77 C 11.707613 11.620235 1.461458 78 C 15.894414 15.497470 4.207194 79 C 16.506819 14.711203 9.819678 80 C 11.938973 11.347595 12.573079 81 C 17.469483 10.904751 9.881718 82 C 14.764898 5.159930 10.526238 83 C 14.951728 4.380329 4.182307 84 C 16.742752 10.468242 3.487369 85 C 10.562299 7.695914 1.470770 86 C 11.741966 2.143620 4.196000 87 C 10.829527 1.988047 9.834288 88 C 10.119222 7.593293 12.572220 89 H 2.181746 7.705333 3.533408 90 H 3.277811 9.131070 3.464413 91 H 1.884217 9.113515 4.601701 92 H 6.905302 3.711384 4.464325 93 H 7.999838 3.487554 3.067070 94 H 6.226008 3.635935 2.798210 95 H 2.902853 7.530239 11.106194 96 H 3.169659 8.138571 9.434052 97 H 3.131940 9.291523 10.803010 98 H 7.468213 2.177509 9.381050 99 H 6.180277 2.815739 10.451076 100 H 7.819196 3.556853 10.482875 101 H 2.590848 13.288915 10.895931 102 H 1.708174 13.295885 9.331506 103 H 3.204348 14.266843 9.520460 104 H 2.045696 11.358031 4.457420 105 H 2.242509 12.505879 3.090501 106 H 1.619365 13.088148 4.669810 107 H 7.005509 10.895284 0.658397 108 H 8.562169 10.098624 1.058297 109 H 8.101092 11.632330 1.878758 110 H 8.858405 10.935749 12.959088 111 H 7.499753 10.071942 12.159139 112 H 7.163209 11.356728 13.369158 113 H 5.534981 15.119494 10.503928 114 H 4.517656 16.087718 9.379191 115 H 5.700100 16.909934 10.445966 116 H 11.827682 16.818109 9.443305 117 H 12.836444 16.302086 10.827518 118 H 11.416918 17.374979 11.103958 119 H 11.872779 17.819144 3.467438 120 H 12.639281 16.191345 3.474457 121 H 13.257054 17.489307 4.556457 122 H 5.347073 14.999896 3.031819 123 H 6.373610 16.462044 2.807920 124 H 6.075309 15.802222 4.456216 125 H 12.276406 12.121306 0.668149 126 H 10.755867 11.254612 1.056960 127 H 12.292361 10.788630 1.870973 128 H 16.042216 15.481467 3.119742 129 H 16.833047 15.775664 4.703478 130 H 15.106585 16.208761 4.468231 131 H 16.930380 15.599638 9.334263 132 H 17.081670 13.823747 9.542783 133 H 16.519161 14.844343 10.909164 134 H 11.307597 10.523823 12.927859 135 H 11.316887 12.159655 12.179624 136 H 12.561372 11.715699 13.398714 137 H 18.043845 11.704464 9.396874 138 H 18.143544 10.282854 10.484593 139 H 16.683893 11.334948 10.514879 140 H 15.003997 5.015936 9.466706 141 H 14.042169 4.399048 10.845364 142 H 15.677053 5.095831 11.132698 143 H 14.791945 3.413624 4.675636 144 H 15.891137 4.351998 3.615539 145 H 14.112504 4.604481 3.512255 146 H 16.712944 11.512692 3.152554 147 H 17.461990 9.897465 2.886152 148 H 17.021274 10.436409 4.546596 149 H 10.732046 6.948630 0.685799 150 H 10.679706 8.703530 1.053479 151 H 9.558151 7.575149 1.892654 152 H 11.687497 2.079797 3.101921 153 H 11.427314 1.190923 4.640616 154 H 12.761530 2.384617 4.508164 155 H 10.919017 1.921121 10.926171 156 H 11.392231 1.172087 9.363634 157 H 9.777952 1.938394 9.539475 158 H 11.124388 7.789549 12.182438 159 H 10.164524 6.835570 13.365162 160 H 9.675908 8.515675 12.966855 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.431E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.099475 Norm of Displacement of Cartesian Coordinates: 0.122239 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 24 -18979.0464591 -0.0000704 0.000942 0.020471 Step 24 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.703902E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.941655E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.204711E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.647680Ha -20.4652701Ha 1.52E-02 10.7m 1 Ef -18978.640345Ha -20.4579353Ha 1.19E-02 10.7m 2 Ef -18978.648534Ha -20.4661236Ha 2.43E-03 10.7m 3 Ef -18978.647927Ha -20.4655170Ha 1.18E-03 10.8m 4 Ef -18978.647841Ha -20.4654308Ha 8.30E-04 10.8m 5 Ef -18978.647804Ha -20.4653940Ha 5.57E-04 10.8m 6 Ef -18978.647804Ha -20.4653940Ha 9.08E-05 10.8m 7 Ef -18978.647824Ha -20.4654140Ha 3.89E-05 10.8m 8 Ef -18978.647828Ha -20.4654182Ha 1.80E-05 10.9m 9 Ef -18978.647830Ha -20.4654195Ha 1.09E-05 10.9m 10 Ef -18978.647831Ha -20.4654205Ha 6.26E-06 10.9m 11 Ef -18978.647832Ha -20.4654216Ha 2.17E-06 10.9m 12 Ef -18978.647832Ha -20.4654221Ha 9.31E-07 11.0m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16434Ha -4.472eV Energy of Lowest Unoccupied Molecular Orbital: -0.11366Ha -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 16.808013 21.199414 17.728382 -0.001608 -0.002174 -0.000118 df S 14.866549 23.310404 21.299304 0.001006 0.002130 -0.000484 df Au 15.879964 18.565251 8.768034 0.000328 0.001729 -0.000075 df S 13.050969 18.257626 5.177169 0.000891 -0.000771 0.000200 df Au 17.996154 24.347371 13.259061 0.000183 -0.000094 0.000023 df Au 21.495711 25.666554 17.008101 0.001510 0.002853 0.001498 df Au 14.292890 24.407213 9.474832 -0.002116 0.001428 -0.001373 df Au 14.603850 15.381395 13.217472 0.000034 0.000235 -0.000215 df Au 11.715182 17.720427 16.966111 -0.002935 -0.000324 0.001615 df Au 16.446322 12.137294 9.490466 -0.000330 -0.003012 -0.001160 df Au 23.280626 22.431304 13.319738 -0.000234 -0.000354 -0.000394 df Au 27.841233 20.560854 14.669046 -0.003000 -0.000598 0.002023 df Au 22.291323 27.202851 11.820812 -0.001505 -0.004017 -0.001636 df Au 26.032273 20.094565 9.545131 0.002663 0.001413 -0.001147 df Au 13.614583 20.878628 13.256745 0.000355 0.000255 -0.000158 df S 9.869790 15.309215 20.372381 -0.000548 -0.000407 -0.000138 df S 28.487176 18.425920 6.073512 -0.000344 -0.000080 0.000107 df Au 24.090178 16.952648 13.326780 0.000023 0.000316 0.000123 df Au 21.843835 19.517338 17.768790 -0.000982 0.002018 -0.000319 df S 24.656772 20.133313 21.312290 -0.000474 -0.001195 -0.000617 df Au 20.169326 21.712144 8.814520 0.001843 -0.001415 -0.000095 df S 21.366209 24.297225 5.219577 -0.001591 0.001612 0.001084 df Au 23.441730 13.260453 17.049158 0.001382 -0.002558 0.001934 df S 21.192537 31.332167 10.276311 -0.000544 0.000042 -0.000007 df S 20.349693 28.473007 20.420131 -0.000084 0.000304 -0.000140 df Au 19.783413 13.374923 13.313679 -0.000551 0.000034 -0.000413 df S 26.463176 12.859631 20.449005 0.000664 -0.000273 -0.000570 df Au 24.422004 11.804486 11.879312 -0.002615 0.003045 -0.001780 df S 28.562761 10.669973 10.395342 0.000241 0.000339 0.000381 df S 31.669994 18.632032 16.153412 -0.000170 -0.000363 -0.000550 df Au 15.903653 10.327884 14.613418 0.001674 0.002606 0.002584 df S 12.317933 7.943856 16.064536 -0.000370 0.000336 -0.000746 df S 13.739345 10.912959 6.018835 -0.000113 0.000212 -0.000060 df S 14.535612 27.340502 5.983214 -0.000109 0.000198 0.000370 df Au 17.866969 15.998644 17.763030 0.002763 -0.000174 0.000452 df S 16.991523 13.186524 21.260249 -0.001523 0.000493 -0.000140 df Au 20.750982 16.428726 8.818934 -0.002542 -0.001077 -0.000137 df S 22.415276 14.156452 5.207279 0.000718 0.001294 0.000457 df Au 12.988691 25.771734 14.599111 0.001356 -0.002030 0.002080 df Au 9.951943 17.639341 11.807631 0.003997 0.000643 -0.001644 df S 6.903457 14.611289 10.303374 0.000197 -0.000025 0.000270 df S 12.762551 30.053056 16.093426 0.000575 0.000040 -0.000477 df Au 11.064406 11.646442 18.172646 0.000207 0.000238 -0.000012 df Au 10.325405 12.723123 8.194418 0.000177 -0.000123 -0.000094 df Au 16.576403 29.273291 18.224014 0.000052 0.000083 0.000002 df Au 17.826228 29.341251 8.182002 0.000194 -0.000341 0.000031 df Au 29.062691 15.729624 18.279249 -0.000078 -0.000213 0.000148 df Au 28.552999 14.555619 8.245456 0.000097 0.000160 -0.000202 df Au 21.298765 10.323950 7.177485 0.000947 -0.000872 -0.001065 df S 19.937163 6.475741 8.954395 -0.000549 0.000217 0.000357 df Au 20.850422 7.102861 13.267740 -0.000242 0.000101 0.000003 df Au 19.387721 10.011373 19.267284 -0.000009 0.000220 -0.000107 df S 21.913060 6.744383 17.579384 0.000297 -0.000127 0.000261 df Au 25.284612 25.127564 7.135786 0.001482 -0.002230 -0.002046 df S 29.235636 26.072862 8.953965 -0.000777 0.001000 0.000672 df Au 28.140833 26.475729 13.246190 -0.000074 -0.000097 -0.000063 df Au 26.345252 23.746570 19.342224 0.001626 -0.000102 0.001295 df S 27.880786 27.527357 17.561984 -0.000911 0.000273 -0.000377 df Au 10.264189 21.109069 7.144295 -0.001247 -0.000474 -0.000869 df S 7.582403 24.212620 8.873351 0.000439 0.000409 -0.000126 df Au 7.715958 23.155342 13.197403 0.000086 0.000110 0.000139 df Au 10.945792 22.809119 19.261578 -0.000022 -0.002522 0.000836 df S 6.868622 22.423487 17.506981 0.000084 0.000949 -0.000073 df Au 18.891046 18.906931 13.279077 -0.000072 0.000802 0.000543 df C 5.017569 16.064463 7.776520 -0.000119 -0.000067 -0.000013 df C 13.371696 7.485761 6.448284 -0.000519 -0.000077 0.000131 df C 6.456908 15.642615 19.823302 0.000200 -0.000173 0.000180 df C 13.334501 5.825393 18.621622 -0.000198 0.000297 0.000116 df C 5.098221 25.225513 18.530940 -0.000181 0.000001 -0.000231 df C 4.353324 23.393545 7.901193 0.000258 -0.000000 0.000179 df C 14.611122 20.205196 2.758700 -0.000364 0.000284 0.000264 df C 14.811209 20.841873 23.748000 0.000096 -0.000028 -0.000262 df C 10.399816 30.249892 18.628833 0.000389 0.000137 0.000229 df C 22.327330 31.268803 19.848520 -0.000342 -0.000118 0.000224 df C 23.361051 32.234544 7.719000 -0.000170 0.000125 -0.000134 df C 11.762136 29.383376 6.423504 0.000481 0.000306 0.000007 df C 22.130336 21.953835 2.769715 -0.000068 0.000099 0.000126 df C 30.030555 29.298591 7.955005 0.000162 -0.000048 0.000289 df C 31.198444 27.793781 18.552572 0.000017 -0.000027 -0.000192 df C 22.564203 21.443949 23.757231 0.000162 0.000197 -0.000255 df C 33.020172 20.602229 18.675912 0.000163 -0.000280 0.000268 df C 27.902305 9.752896 19.880820 -0.000251 0.000325 0.000093 df C 28.257898 8.279093 7.897522 -0.000101 -0.000103 -0.000072 df C 31.640453 19.789993 6.586758 0.000380 -0.000406 -0.000090 df C 19.955031 14.547773 2.783816 0.000034 -0.000307 -0.000006 df C 22.202986 4.053371 7.929766 0.000058 0.000046 -0.000011 df C 20.450601 3.759612 18.581598 0.000079 0.000043 -0.000071 df C 19.116733 14.347349 23.755676 -0.000207 0.000237 -0.000104 df H 4.117195 14.551871 6.680511 0.000024 0.000025 0.000007 df H 6.193584 17.242299 6.539958 0.000045 0.000021 -0.000108 df H 3.558920 17.222196 8.688574 0.000044 0.000070 0.000017 df H 13.048089 7.005705 8.436247 0.000177 -0.000024 0.000011 df H 15.126041 6.589531 5.802127 0.000051 -0.000095 0.000030 df H 11.773834 6.861092 5.283772 0.000036 -0.000008 -0.000021 df H 5.481806 14.227924 20.984784 -0.000028 -0.000020 -0.000057 df H 5.986499 15.377240 17.824356 -0.000054 0.000079 -0.000016 df H 5.915786 17.556222 20.410535 -0.000031 0.000067 -0.000086 df H 14.114341 4.117721 17.738770 -0.000034 -0.000126 0.000042 df H 11.671642 5.319433 19.752619 -0.000004 -0.000029 -0.000014 df H 14.766658 6.727772 19.817737 0.000152 -0.000060 -0.000092 df H 4.895315 25.126851 20.592672 0.000017 -0.000031 0.000053 df H 3.230003 25.146053 17.634749 0.000013 -0.000083 0.000085 df H 6.065323 26.969907 17.994547 0.000042 -0.000041 0.000124 df H 3.870312 21.455400 8.428759 0.000023 -0.000011 -0.000195 df H 4.239025 23.619441 5.842598 0.000000 0.000115 -0.000006 df H 3.059496 24.724320 8.826240 -0.000107 -0.000093 0.000021 df H 13.249526 20.580396 1.240269 0.000058 -0.000039 -0.000050 df H 16.192730 19.089413 2.015326 -0.000011 -0.000123 -0.000181 df H 15.301208 21.987880 3.555046 0.000207 -0.000081 0.000078 df H 16.742177 20.655339 24.475802 0.000015 -0.000062 -0.000024 df H 14.160362 19.033695 22.977138 -0.000153 0.000019 0.000107 df H 13.546813 21.462931 25.269211 0.000016 -0.000032 0.000039 df H 10.458748 28.573549 19.846022 -0.000109 -0.000070 -0.000066 df H 8.538753 30.413225 17.726925 -0.000073 -0.000110 0.000025 df H 10.778151 31.957223 19.744690 -0.000068 0.000082 -0.000098 df H 22.344841 31.778878 17.841486 0.000148 -0.000002 -0.000065 df H 24.254308 30.805246 20.454980 0.000100 -0.000020 -0.000095 df H 21.573235 32.834956 20.980173 -0.000010 0.000066 -0.000086 df H 22.425745 33.663080 6.542288 0.000033 0.000005 0.000029 df H 23.892401 30.595060 6.567761 0.000088 0.000005 0.000095 df H 25.044159 33.064004 8.603012 0.000039 -0.000074 -0.000002 df H 10.110617 28.344452 5.724310 -0.000082 -0.000005 -0.000006 df H 12.051823 31.107560 5.307889 -0.000060 0.000017 -0.000010 df H 11.483130 29.855059 8.420057 -0.000171 -0.000201 0.000016 df H 23.205521 22.899993 1.270410 0.000045 -0.000019 0.000023 df H 20.331110 21.262531 2.007113 -0.000044 -0.000111 0.000035 df H 23.234724 20.382887 3.545419 -0.000016 -0.000049 -0.000032 df H 30.314900 29.270009 5.900654 -0.000057 -0.000030 -0.000068 df H 31.798535 29.831556 8.899092 0.000055 -0.000063 -0.000079 df H 28.532803 30.634931 8.443163 -0.000084 -0.000030 -0.000200 df H 32.001375 29.468658 17.630445 0.000041 0.000069 0.000007 df H 32.280121 26.112640 18.033012 -0.000034 0.000023 0.000134 df H 31.222659 28.048896 20.610945 -0.000103 -0.000033 0.000023 df H 21.369131 19.887529 24.425152 0.000004 -0.000033 0.000068 df H 21.390313 22.979461 23.013099 -0.000074 -0.000007 0.000020 df H 23.740132 22.136122 25.319115 -0.000040 -0.000034 0.000058 df H 34.110927 22.110018 17.760307 -0.000038 0.000077 -0.000012 df H 34.288600 19.423996 19.817713 -0.000009 0.000021 -0.000049 df H 31.535186 21.420672 19.868209 -0.000035 0.000145 -0.000107 df H 28.346765 9.481909 17.876851 0.000119 -0.000024 -0.000007 df H 26.542232 8.312378 20.490055 0.000044 -0.000010 -0.000064 df H 29.631169 9.633283 21.019169 0.000028 -0.000058 -0.000040 df H 27.958364 6.450573 8.827155 -0.000009 -0.000006 -0.000068 df H 30.033991 8.229412 6.827849 0.000055 -0.000070 0.000075 df H 26.671904 8.703715 6.631769 0.000019 0.000095 -0.000115 df H 31.578777 21.765323 5.959836 0.000049 0.000178 0.000096 df H 32.996164 18.715106 5.443564 -0.000045 0.000008 0.000024 df H 32.171447 19.724671 8.586885 -0.000092 0.000209 0.000034 df H 20.275397 13.139947 1.296062 -0.000014 0.000053 0.000042 df H 20.175523 16.453205 1.998172 0.000050 0.000021 -0.000068 df H 18.059063 14.317538 3.584169 -0.000068 0.000173 0.000073 df H 22.098911 3.925949 5.862617 -0.000058 0.000047 -0.000011 df H 21.613957 2.253891 8.775490 -0.000122 -0.000014 -0.000105 df H 24.128424 4.517474 8.516868 -0.000070 -0.000024 0.000012 df H 20.619394 3.632066 20.644849 0.000080 -0.000014 0.000089 df H 21.512303 2.217532 17.690703 0.000121 0.000041 0.000075 df H 18.463535 3.669386 18.023301 0.000034 0.000028 0.000077 df H 21.017981 14.710733 23.019550 0.000071 -0.000113 0.000051 df H 19.197817 12.918320 25.257233 0.000082 -0.000051 -0.000004 df H 18.284934 16.094711 24.498355 -0.000003 -0.000077 -0.000017 df binding energy -20.8641225Ha -567.74190eV -13092.696kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.5235108Ha Electrostatic = -1.6224995Ha Exchange-correlation = 7.3746658Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3987003Ha ===================== Total DFT-D energy = -18979.0465325Ha Total Energy Binding E Time Iter Ef -18979.046533Ha -20.8641225Ha 11.1m 14 Df binding energy extrapolated to T=0K -20.8641225 Ha -567.74190 eV Evaluating last optimization step: Predicted energy change = -0.431E-04 Ha Actual energy change = -0.734E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.894418 11.218247 9.381456 2 S 7.867039 12.335334 11.271106 3 Au 8.403315 9.824308 4.639844 4 S 6.906275 9.661519 2.739640 5 Au 9.523155 12.884074 7.016393 6 Au 11.375040 13.582156 9.000300 7 Au 7.563472 12.915741 5.013865 8 Au 7.728024 8.139484 6.994385 9 Au 6.199407 9.377246 8.978079 10 Au 8.703019 6.422779 5.022138 11 Au 12.319577 11.870135 7.048502 12 Au 14.732946 10.880335 7.762525 13 Au 11.796060 14.395129 6.255304 14 Au 13.775686 10.633586 5.051066 15 Au 7.204527 11.048494 7.015167 16 S 5.222868 8.101288 10.780600 17 S 15.074764 9.750577 3.213964 18 Au 12.747973 8.970955 7.052228 19 Au 11.559260 10.328130 9.402839 20 S 13.047802 10.654091 11.277978 21 Au 10.673147 11.489572 4.664443 22 S 11.306511 12.857538 2.762081 23 Au 12.404829 7.017130 9.022026 24 S 11.214607 16.580269 5.437990 25 S 10.768594 15.067266 10.805868 26 Au 10.468931 7.077705 7.045296 27 S 14.003710 6.805023 10.821147 28 Au 12.923568 6.246665 6.286261 29 S 15.114762 5.646307 5.500978 30 S 16.759039 9.859646 8.548017 31 Au 8.415851 5.465281 7.733088 32 S 6.518369 4.203707 8.500986 33 S 7.270548 5.774889 3.185031 34 S 7.691915 14.467971 3.166180 35 Au 9.454793 8.466118 9.399791 36 S 8.991527 6.978008 11.250439 37 Au 10.980947 8.693708 4.666779 38 S 11.861653 7.491272 2.755573 39 Au 6.873319 13.637815 7.725517 40 Au 5.266341 9.334337 6.248329 41 S 3.653152 7.731961 5.452311 42 S 6.753651 15.903392 8.516274 43 Au 5.855031 6.163032 9.616550 44 Au 5.463969 6.732787 4.336299 45 Au 8.771855 15.490758 9.643733 46 Au 9.433234 15.526721 4.329729 47 Au 15.379314 8.323759 9.672962 48 Au 15.109596 7.702502 4.363307 49 Au 11.270821 5.463199 3.798161 50 S 10.550292 3.426815 4.738462 51 Au 11.033568 3.758672 7.020986 52 Au 10.259540 5.297791 10.195807 53 S 11.595892 3.568974 9.302609 54 Au 13.380040 13.296934 3.776096 55 S 15.470832 13.797164 4.738234 56 Au 14.891487 14.010352 7.009582 57 Au 13.941307 12.566143 10.235464 58 S 14.753877 14.566850 9.293402 59 Au 5.431575 11.170438 3.780598 60 S 4.012435 12.812767 4.695575 61 Au 4.083109 12.253279 6.983765 62 Au 5.792264 12.070066 10.192788 63 S 3.634718 11.865998 9.264295 64 Au 9.996711 10.005117 7.026985 65 C 2.655183 8.500948 4.115157 66 C 7.075997 3.961294 3.412285 67 C 3.416848 8.277715 10.490039 68 C 7.056314 3.082665 9.854138 69 C 2.697862 13.348766 9.806151 70 C 2.303680 12.379331 4.181131 71 C 7.731873 10.692129 1.459841 72 C 7.837754 11.029044 12.566900 73 C 5.503346 16.007554 9.857954 74 C 11.815114 16.546738 10.503384 75 C 12.362136 17.057786 4.084719 76 C 6.224254 15.549013 3.399172 77 C 11.710870 11.617469 1.465670 78 C 15.891486 15.504147 4.209607 79 C 16.509505 14.707835 9.817598 80 C 11.940462 11.347649 12.571785 81 C 17.473523 10.902230 9.882867 82 C 14.765264 5.161010 10.520477 83 C 14.953436 4.381107 4.179189 84 C 16.743407 10.472413 3.485562 85 C 10.559748 7.698350 1.473132 86 C 11.749314 2.144952 4.196251 87 C 10.821992 1.989501 9.832958 88 C 10.116139 7.592290 12.570962 89 H 2.178726 7.700519 3.535174 90 H 3.277503 9.124232 3.460797 91 H 1.883299 9.113594 4.597795 92 H 6.904752 3.707259 4.464269 93 H 8.004356 3.487030 3.070353 94 H 6.230445 3.630733 2.796052 95 H 2.900847 7.529093 11.104670 96 H 3.167919 8.137285 9.432243 97 H 3.130499 9.290353 10.800790 98 H 7.468988 2.179004 9.386953 99 H 6.176367 2.814923 10.452636 100 H 7.814179 3.560184 10.487095 101 H 2.590489 13.296557 10.897173 102 H 1.709244 13.306718 9.331907 103 H 3.209631 14.271860 9.522304 104 H 2.048081 11.353709 4.460307 105 H 2.243195 12.498870 3.091770 106 H 1.619015 13.083547 4.670645 107 H 7.011347 10.890677 0.656322 108 H 8.568824 10.101682 1.066465 109 H 8.097051 11.635485 1.881249 110 H 8.859579 10.930335 12.952037 111 H 7.493341 10.072198 12.158978 112 H 7.168665 11.357694 13.371891 113 H 5.534531 15.120471 10.502063 114 H 4.518514 16.093986 9.380685 115 H 5.703552 16.911034 10.448440 116 H 11.824380 16.816658 9.441308 117 H 12.834827 16.301434 10.824309 118 H 11.416064 17.375511 11.102229 119 H 11.867193 17.813735 3.462030 120 H 12.643314 16.190208 3.475509 121 H 13.252798 17.496718 4.552518 122 H 5.350308 14.999238 3.029174 123 H 6.377550 16.461412 2.808814 124 H 6.076611 15.798617 4.455703 125 H 12.279833 12.118154 0.672272 126 H 10.758760 11.251647 1.062118 127 H 12.295286 10.786159 1.876155 128 H 16.041954 15.489022 3.122492 129 H 16.827060 15.786179 4.709197 130 H 15.098909 16.211308 4.467929 131 H 16.934398 15.594142 9.329630 132 H 17.081904 13.818214 9.542659 133 H 16.522319 14.842836 10.906842 134 H 11.308057 10.524027 12.925234 135 H 11.319266 12.160207 12.178008 136 H 12.562737 11.713931 13.398298 137 H 18.050725 11.700118 9.398350 138 H 18.144746 10.278736 10.487082 139 H 16.687702 11.335331 10.513804 140 H 15.000462 5.017610 9.460022 141 H 14.045544 4.398721 10.842870 142 H 15.680140 5.097714 11.122865 143 H 14.794929 3.413496 4.671129 144 H 15.893304 4.354817 3.613142 145 H 14.114164 4.605808 3.509381 146 H 16.710769 11.517713 3.153809 147 H 17.460818 9.903608 2.880610 148 H 17.024396 10.437846 4.543984 149 H 10.729278 6.953360 0.685846 150 H 10.676427 8.706661 1.057387 151 H 9.556445 7.576515 1.896661 152 H 11.694240 2.077523 3.102364 153 H 11.437614 1.192708 4.643790 154 H 12.768212 2.390544 4.506933 155 H 10.911313 1.922007 10.924784 156 H 11.383820 1.173467 9.361517 157 H 9.770482 1.941756 9.537520 158 H 11.122236 7.784584 12.181421 159 H 10.159047 6.836080 13.365552 160 H 9.675970 8.516954 12.963971 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.446E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.116926 Norm of Displacement of Cartesian Coordinates: 0.131711 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 25 -18979.0465325 -0.0000734 0.000695 0.020421 Step 25 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.734281E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.694569E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.204212E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.647803Ha -20.4653927Ha 1.52E-02 11.1m 1 Ef -18978.640447Ha -20.4580374Ha 1.19E-02 11.1m 2 Ef -18978.648653Ha -20.4662426Ha 2.44E-03 11.2m 3 Ef -18978.648031Ha -20.4656212Ha 1.18E-03 11.2m 4 Ef -18978.647945Ha -20.4655354Ha 8.35E-04 11.2m 5 Ef -18978.647907Ha -20.4654966Ha 5.55E-04 11.2m 6 Ef -18978.647906Ha -20.4654957Ha 9.07E-05 11.2m 7 Ef -18978.647926Ha -20.4655158Ha 3.86E-05 11.3m 8 Ef -18978.647930Ha -20.4655199Ha 1.77E-05 11.3m 9 Ef -18978.647931Ha -20.4655212Ha 1.08E-05 11.3m 10 Ef -18978.647932Ha -20.4655224Ha 5.40E-06 11.3m 11 Ef -18978.647934Ha -20.4655235Ha 2.04E-06 11.3m 12 Ef -18978.647934Ha -20.4655240Ha 9.06E-07 11.4m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16447Ha -4.476eV 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 16.808073 21.198888 17.727139 -0.001439 -0.002288 -0.000323 df S 14.862609 23.313235 21.297492 0.000867 0.002283 -0.000363 df Au 15.881881 18.562505 8.771765 0.000563 0.001677 0.000035 df S 13.050776 18.254387 5.179500 0.000626 -0.000896 0.000203 df Au 17.998428 24.346595 13.263268 0.000320 -0.000113 0.000114 df Au 21.495427 25.667090 17.010288 0.001419 0.002862 0.001461 df Au 14.296481 24.409015 9.478650 -0.002060 0.001504 -0.001298 df Au 14.600224 15.380477 13.219729 -0.000035 0.000261 -0.000208 df Au 11.709317 17.721230 16.964521 -0.002934 -0.000410 0.001572 df Au 16.441689 12.134660 9.494141 -0.000375 -0.002946 -0.000980 df Au 23.283570 22.431445 13.324896 -0.000245 -0.000246 -0.000349 df Au 27.844384 20.558736 14.671890 -0.003110 -0.000483 0.001979 df Au 22.293996 27.201271 11.822418 -0.001520 -0.004066 -0.001582 df Au 26.034311 20.093890 9.549141 0.002627 0.001296 -0.001164 df Au 13.610449 20.880413 13.258314 0.000275 0.000285 -0.000109 df S 9.864477 15.309274 20.368396 -0.000329 -0.000453 -0.000233 df S 28.487700 18.430952 6.074590 -0.000370 -0.000030 0.000159 df Au 24.090529 16.951631 13.328722 -0.000008 0.000227 0.000153 df Au 21.841601 19.513317 17.768496 -0.001140 0.001995 -0.000495 df S 24.660271 20.130925 21.309701 -0.000174 -0.001249 -0.000754 df Au 20.170594 21.710899 8.819523 0.001805 -0.001552 0.000013 df S 21.370865 24.297043 5.224972 -0.001560 0.001847 0.001177 df Au 23.440540 13.258454 17.046237 0.001496 -0.002514 0.001901 df S 21.195439 31.329426 10.273772 -0.000611 -0.000068 -0.000021 df S 20.349810 28.472526 20.421314 -0.000292 0.000032 -0.000198 df Au 19.780148 13.371060 13.313713 -0.000605 -0.000013 -0.000459 df S 26.459832 12.857187 20.445228 0.000529 -0.000121 -0.000702 df Au 24.420662 11.805966 11.876589 -0.002747 0.003132 -0.001685 df S 28.564148 10.669910 10.392761 0.000420 0.000232 0.000415 df S 31.675265 18.628629 16.157506 -0.000013 -0.000474 -0.000660 df Au 15.899327 10.323126 14.611406 0.001808 0.002626 0.002421 df S 12.312552 7.940093 16.067919 -0.000495 0.000266 -0.000822 df S 13.737312 10.909007 6.021813 -0.000087 0.000302 -0.000034 df S 14.537881 27.337950 5.983822 -0.000038 0.000112 0.000357 df Au 17.862215 15.998265 17.761533 0.002773 -0.000012 0.000303 df S 16.985502 13.182591 21.258587 -0.001674 0.000323 -0.000087 df Au 20.751853 16.429280 8.823364 -0.002695 -0.000878 -0.000002 df S 22.416161 14.159303 5.207693 0.000966 0.001253 0.000445 df Au 12.988902 25.775476 14.599067 0.001305 -0.002110 0.002020 df Au 9.950556 17.637255 11.806482 0.004129 0.000713 -0.001558 df S 6.896760 14.609004 10.305187 -0.000001 -0.000123 0.000425 df S 12.763955 30.058612 16.094889 0.000662 0.000205 -0.000646 df Au 11.058294 11.645546 18.171969 0.000172 0.000356 0.000066 df Au 10.321358 12.716366 8.199290 0.000264 -0.000088 -0.000102 df Au 16.576522 29.274863 18.228370 0.000192 0.000059 0.000147 df Au 17.827197 29.339237 8.184247 0.000245 -0.000281 0.000102 df Au 29.063604 15.728446 18.283253 -0.000145 -0.000284 0.000312 df Au 28.552170 14.558246 8.244553 -0.000060 0.000194 -0.000206 df Au 21.301492 10.324641 7.175288 0.000936 -0.000924 -0.001051 df S 19.945633 6.473844 8.949136 -0.000619 0.000366 0.000363 df Au 20.851176 7.100721 13.263580 -0.000169 0.000054 -0.000009 df Au 19.383793 10.010185 19.264980 0.000119 0.000217 -0.000057 df S 21.904642 6.741620 17.576646 0.000197 0.000064 0.000140 df Au 25.288247 25.130919 7.140563 0.001484 -0.002183 -0.001964 df S 29.238867 26.081005 8.955329 -0.000850 0.000792 0.000672 df Au 28.140936 26.477250 13.247001 -0.000079 -0.000100 -0.000061 df Au 26.347981 23.744455 19.340532 0.001606 -0.000092 0.001222 df S 27.884768 27.525361 17.563732 -0.001108 0.000189 -0.000366 df Au 10.266055 21.106296 7.147102 -0.001202 -0.000410 -0.000854 df S 7.583406 24.207145 8.876156 0.000726 0.000293 -0.000037 df Au 7.713800 23.156764 13.201274 0.000084 0.000131 0.000083 df Au 10.942261 22.814852 19.257168 -0.000007 -0.002383 0.000638 df S 6.860748 22.431334 17.511013 0.000086 0.000743 -0.000059 df Au 18.890442 18.905777 13.280481 -0.000024 0.000828 0.000535 df C 5.011921 16.060606 7.774536 -0.000272 0.000070 -0.000303 df C 13.382110 7.477809 6.441477 -0.000326 -0.000529 0.000020 df C 6.450457 15.644064 19.819628 -0.000023 -0.000215 0.000112 df C 13.330230 5.825727 18.629114 -0.000255 0.000216 0.000333 df C 5.096693 25.241253 18.529741 -0.000314 0.000270 -0.000123 df C 4.351276 23.387333 7.908302 -0.000110 0.000219 0.000113 df C 14.615698 20.202653 2.763123 -0.000175 0.000328 0.000224 df C 14.812605 20.844055 23.746974 0.000105 -0.000161 -0.000121 df C 10.399186 30.253593 18.630544 0.000174 0.000083 0.000388 df C 22.328521 31.269302 19.846563 -0.000196 0.000167 0.000106 df C 23.358267 32.233025 7.711128 -0.000065 0.000094 -0.000281 df C 11.763037 29.380286 6.422482 0.000409 0.000373 0.000045 df C 22.136030 21.951535 2.775173 0.000047 -0.000141 -0.000078 df C 30.026253 29.312011 7.962226 0.000315 0.000213 0.000229 df C 31.206441 27.790122 18.546270 0.000278 0.000104 -0.000174 df C 22.565717 21.440351 23.756398 0.000008 0.000406 0.000009 df C 33.025808 20.599187 18.680939 0.000288 -0.000176 0.000369 df C 27.899393 9.750582 19.872561 -0.000240 0.000232 -0.000041 df C 28.261819 8.276813 7.895541 -0.000122 -0.000294 -0.000223 df C 31.641017 19.801251 6.579215 0.000709 -0.000076 -0.000138 df C 19.949975 14.553683 2.789363 -0.000211 -0.000264 0.000050 df C 22.218366 4.053348 7.932772 0.000172 -0.000083 0.000063 df C 20.435117 3.758474 18.577490 0.000022 -0.000135 0.000130 df C 19.113548 14.342845 23.752131 -0.000184 0.000086 -0.000207 df H 4.109148 14.546184 6.683441 0.000022 0.000028 0.000092 df H 6.190267 17.233480 6.535974 0.000045 -0.000006 -0.000046 df H 3.555413 17.222272 8.684916 0.000036 0.000064 0.000024 df H 13.052425 6.993153 8.427315 0.000089 0.000018 0.000009 df H 15.142902 6.592217 5.799362 0.000050 0.000012 0.000050 df H 11.790202 6.850588 5.270363 0.000022 0.000015 -0.000003 df H 5.475036 14.231238 20.983044 -0.000024 0.000007 -0.000024 df H 5.980006 15.377650 17.820877 -0.000034 0.000095 -0.000018 df H 5.911765 17.558628 20.405874 -0.000002 0.000068 -0.000069 df H 14.117314 4.120635 17.747761 0.000025 -0.000092 0.000025 df H 11.666769 5.315413 19.756906 0.000015 -0.000044 -0.000051 df H 14.758559 6.732505 19.826377 0.000167 -0.000073 -0.000124 df H 4.889381 25.143403 20.590967 0.000019 -0.000080 0.000030 df H 3.230478 25.166474 17.629232 0.000026 -0.000108 0.000069 df H 6.071382 26.981377 17.993814 0.000056 -0.000039 0.000105 df H 3.869299 21.450304 8.441733 0.000034 -0.000104 -0.000213 df H 4.235112 23.605810 5.849023 0.000016 -0.000003 -0.000025 df H 3.060499 24.721122 8.832732 -0.000037 -0.000130 0.000076 df H 13.260811 20.566065 1.235460 0.000038 -0.000006 -0.000108 df H 16.206608 19.091840 2.032852 -0.000022 -0.000133 -0.000149 df H 15.291540 21.991729 3.557048 0.000134 -0.000038 0.000058 df H 16.747392 20.651952 24.463110 0.000040 -0.000079 -0.000035 df H 14.152573 19.037613 22.979527 -0.000156 -0.000002 0.000092 df H 13.560049 21.469753 25.276108 0.000070 0.000027 0.000072 df H 10.453722 28.572425 19.840988 -0.000063 -0.000042 -0.000081 df H 8.539342 30.427120 17.728087 -0.000066 -0.000093 0.000004 df H 10.782985 31.955136 19.753219 -0.000064 0.000082 -0.000086 df H 22.341992 31.779410 17.839560 0.000130 -0.000019 -0.000072 df H 24.256048 30.803414 20.449539 0.000088 -0.000049 -0.000074 df H 21.577314 32.834819 20.980923 0.000001 0.000048 -0.000056 df H 22.413763 33.650814 6.528828 0.000031 -0.000011 0.000039 df H 23.898445 30.591410 6.567274 0.000073 -0.000006 0.000131 df H 25.035732 33.078351 8.591191 -0.000004 0.000038 0.000011 df H 10.112864 28.341969 5.719149 -0.000089 -0.000020 -0.000029 df H 12.054492 31.106104 5.309891 -0.000046 0.000016 0.000013 df H 11.481366 29.849318 8.419186 -0.000161 -0.000203 -0.000005 df H 23.210700 22.898314 1.275981 0.000039 0.000022 0.000050 df H 20.336114 21.260511 2.014020 -0.000071 -0.000105 0.000072 df H 23.240345 20.381109 3.551800 -0.000040 -0.000052 -0.000037 df H 30.318153 29.285515 5.908987 -0.000090 -0.000071 -0.000067 df H 31.787775 29.850272 8.914831 -0.000005 -0.000070 -0.000048 df H 28.520976 30.641853 8.445516 -0.000110 -0.000006 -0.000205 df H 32.008182 29.460854 17.616207 -0.000003 0.000020 -0.000034 df H 32.284187 26.105716 18.029011 -0.000019 -0.000006 0.000155 df H 31.235513 28.050994 20.603789 -0.000113 -0.000057 0.000023 df H 21.369511 19.882867 24.419716 -0.000004 -0.000058 0.000022 df H 21.393146 22.976708 23.012108 -0.000092 -0.000047 -0.000021 df H 23.740891 22.129005 25.320297 -0.000036 -0.000075 0.000073 df H 34.123469 22.102132 17.765750 -0.000038 0.000057 0.000008 df H 34.287566 19.418556 19.827549 -0.000031 0.000029 -0.000062 df H 31.539724 21.423393 19.867898 -0.000061 0.000137 -0.000120 df H 28.335901 9.479487 17.866994 0.000113 -0.000018 0.000004 df H 26.543226 8.309458 20.488873 0.000081 0.000004 0.000014 df H 29.632764 9.632392 21.004095 0.000024 -0.000078 -0.000031 df H 27.966650 6.448274 8.826525 0.000011 -0.000018 -0.000061 df H 30.037334 8.230508 6.824935 0.000058 -0.000063 0.000110 df H 26.673807 8.698898 6.631689 0.000018 0.000117 -0.000066 df H 31.570309 21.776957 5.955625 -0.000046 0.000098 0.000082 df H 32.993835 18.731079 5.428566 -0.000103 0.000003 0.000044 df H 32.179140 19.731646 8.577132 -0.000094 0.000119 0.000010 df H 20.269289 13.150523 1.296657 0.000018 0.000075 -0.000046 df H 20.168238 16.460786 2.007519 0.000100 -0.000026 -0.000102 df H 18.056056 14.319808 3.593192 -0.000043 0.000177 0.000082 df H 22.113330 3.916777 5.866151 -0.000047 0.000019 -0.000024 df H 21.633905 2.256187 8.786364 -0.000140 0.000027 -0.000107 df H 24.142883 4.525256 8.516634 -0.000052 -0.000002 -0.000017 df H 20.603669 3.630085 20.640520 0.000093 0.000015 0.000053 df H 21.493689 2.215397 17.684813 0.000089 0.000082 0.000027 df H 18.448196 3.673151 18.017915 0.000008 0.000015 0.000038 df H 21.016267 14.699490 23.016298 0.000107 -0.000087 0.000068 df H 19.189370 12.917787 25.257756 0.000088 -0.000041 0.000018 df H 18.287396 16.095054 24.490508 0.000014 0.000005 0.000025 df binding energy -20.8641943Ha -567.74385eV -13092.741kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.5319793Ha Electrostatic = -1.6123286Ha Exchange-correlation = 7.3728616Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3986703Ha ===================== Total DFT-D energy = -18979.0466043Ha Total Energy Binding E Time Iter Ef -18979.046604Ha -20.8641943Ha 11.5m 14 Df binding energy extrapolated to T=0K -20.8641943 Ha -567.74385 eV Evaluating last optimization step: Predicted energy change = -0.446E-04 Ha Actual energy change = -0.718E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.894449 11.217969 9.380798 2 S 7.864954 12.336833 11.270147 3 Au 8.404330 9.822855 4.641818 4 S 6.906173 9.659806 2.740873 5 Au 9.524358 12.883663 7.018619 6 Au 11.374890 13.582439 9.001457 7 Au 7.565372 12.916694 5.015885 8 Au 7.726106 8.138998 6.995579 9 Au 6.196304 9.377671 8.977238 10 Au 8.700567 6.421386 5.024083 11 Au 12.321135 11.870210 7.051232 12 Au 14.734614 10.879215 7.764030 13 Au 11.797475 14.394293 6.256154 14 Au 13.776764 10.633229 5.053188 15 Au 7.202340 11.049439 7.015998 16 S 5.220056 8.101319 10.778491 17 S 15.075041 9.753240 3.214535 18 Au 12.748159 8.970417 7.053256 19 Au 11.558077 10.326003 9.402683 20 S 13.049653 10.652827 11.276608 21 Au 10.673819 11.488913 4.667090 22 S 11.308975 12.857441 2.764936 23 Au 12.404199 7.016072 9.020480 24 S 11.216143 16.578818 5.436646 25 S 10.768656 15.067012 10.806494 26 Au 10.467204 7.075660 7.045313 27 S 14.001940 6.803730 10.819149 28 Au 12.922858 6.247448 6.284820 29 S 15.115496 5.646273 5.499612 30 S 16.761828 9.857846 8.550184 31 Au 8.413562 5.462763 7.732023 32 S 6.515522 4.201716 8.502777 33 S 7.269472 5.772798 3.186606 34 S 7.693115 14.466620 3.166502 35 Au 9.452277 8.465917 9.398998 36 S 8.988341 6.975927 11.249560 37 Au 10.981407 8.694001 4.669123 38 S 11.862121 7.492780 2.755792 39 Au 6.873431 13.639795 7.725493 40 Au 5.265607 9.333233 6.247721 41 S 3.649608 7.730752 5.453270 42 S 6.754394 15.906333 8.517048 43 Au 5.851797 6.162558 9.616192 44 Au 5.461827 6.729211 4.338877 45 Au 8.771917 15.491590 9.646038 46 Au 9.433746 15.525655 4.330917 47 Au 15.379797 8.323135 9.675081 48 Au 15.109158 7.703892 4.362830 49 Au 11.272264 5.463565 3.796999 50 S 10.554775 3.425811 4.735679 51 Au 11.033967 3.757540 7.018784 52 Au 10.257462 5.297162 10.194588 53 S 11.591437 3.567512 9.301160 54 Au 13.381964 13.298710 3.778623 55 S 15.472542 13.801474 4.738956 56 Au 14.891542 14.011157 7.010011 57 Au 13.942751 12.565025 10.234569 58 S 14.755984 14.565794 9.294327 59 Au 5.432563 11.168971 3.782084 60 S 4.012965 12.809870 4.697059 61 Au 4.081967 12.254032 6.985814 62 Au 5.790395 12.073100 10.190454 63 S 3.630552 11.870151 9.266429 64 Au 9.996391 10.004506 7.027728 65 C 2.652194 8.498907 4.114107 66 C 7.081508 3.957086 3.408683 67 C 3.413435 8.278482 10.488096 68 C 7.054054 3.082842 9.858102 69 C 2.697054 13.357096 9.805517 70 C 2.302596 12.376044 4.184893 71 C 7.734294 10.690783 1.462182 72 C 7.838493 11.030199 12.566358 73 C 5.503012 16.009512 9.858859 74 C 11.815744 16.547002 10.502349 75 C 12.360662 17.056983 4.080553 76 C 6.224731 15.547378 3.398631 77 C 11.713883 11.616252 1.468558 78 C 15.889209 15.511248 4.213429 79 C 16.513738 14.705899 9.814263 80 C 11.941263 11.345745 12.571344 81 C 17.476505 10.900620 9.885527 82 C 14.763723 5.159786 10.516106 83 C 14.955511 4.379901 4.178140 84 C 16.743705 10.478371 3.481571 85 C 10.557072 7.701478 1.476067 86 C 11.757453 2.144939 4.197842 87 C 10.813798 1.988899 9.830784 88 C 10.114454 7.589907 12.569086 89 H 2.174467 7.697509 3.536724 90 H 3.275748 9.119565 3.458688 91 H 1.881443 9.113634 4.595860 92 H 6.907046 3.700617 4.459543 93 H 8.013279 3.488451 3.068890 94 H 6.239106 3.625175 2.788956 95 H 2.897264 7.530847 11.103749 96 H 3.164483 8.137502 9.430402 97 H 3.128371 9.291626 10.798323 98 H 7.470561 2.180546 9.391711 99 H 6.173788 2.812796 10.454904 100 H 7.809893 3.562688 10.491667 101 H 2.587349 13.305316 10.896271 102 H 1.709495 13.317525 9.328988 103 H 3.212837 14.277930 9.521916 104 H 2.047545 11.351012 4.467173 105 H 2.241125 12.491657 3.095170 106 H 1.619546 13.081855 4.674080 107 H 7.017319 10.883093 0.653777 108 H 8.576167 10.102967 1.075739 109 H 8.091934 11.637522 1.882309 110 H 8.862338 10.928542 12.945320 111 H 7.489219 10.074271 12.160242 112 H 7.175669 11.361304 13.375540 113 H 5.531871 15.119876 10.499398 114 H 4.518825 16.101338 9.381300 115 H 5.706110 16.909930 10.452953 116 H 11.822873 16.816939 9.440289 117 H 12.835748 16.300465 10.821430 118 H 11.418223 17.375438 11.102626 119 H 11.860852 17.807244 3.454907 120 H 12.646512 16.188277 3.475252 121 H 13.248339 17.504309 4.546262 122 H 5.351497 14.997924 3.026444 123 H 6.378962 16.460641 2.809873 124 H 6.075677 15.795579 4.455241 125 H 12.282573 12.117266 0.675220 126 H 10.761408 11.250578 1.065773 127 H 12.298261 10.785219 1.879531 128 H 16.043676 15.497227 3.126901 129 H 16.821366 15.796084 4.717525 130 H 15.092651 16.214970 4.469175 131 H 16.938001 15.590013 9.322095 132 H 17.084056 13.814550 9.540542 133 H 16.529122 14.843947 10.903055 134 H 11.308258 10.521560 12.922357 135 H 11.320765 12.158750 12.177483 136 H 12.563139 11.710165 13.398924 137 H 18.057362 11.695945 9.401230 138 H 18.144198 10.275857 10.492287 139 H 16.690103 11.336771 10.513639 140 H 14.994713 5.016328 9.454806 141 H 14.046070 4.397176 10.842245 142 H 15.680983 5.097242 11.114888 143 H 14.799314 3.412280 4.670796 144 H 15.895073 4.355397 3.611600 145 H 14.115171 4.603259 3.509339 146 H 16.706288 11.523870 3.151581 147 H 17.459586 9.912060 2.872673 148 H 17.028467 10.441537 4.538823 149 H 10.726046 6.958957 0.686161 150 H 10.672572 8.710673 1.062333 151 H 9.554853 7.577716 1.901435 152 H 11.701870 2.072669 3.104234 153 H 11.448170 1.193923 4.649544 154 H 12.775863 2.394662 4.506809 155 H 10.902992 1.920958 10.922493 156 H 11.373970 1.172337 9.358400 157 H 9.762365 1.943748 9.534670 158 H 11.121330 7.778635 12.179700 159 H 10.154577 6.835799 13.365829 160 H 9.677273 8.517136 12.959819 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.427E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.125650 Norm of Displacement of Cartesian Coordinates: 0.136857 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 26 -18979.0466043 -0.0000718 0.000614 0.020121 Step 26 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.717980E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.614468E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.201206E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.647989Ha -20.4655790Ha 1.52E-02 11.5m 1 Ef -18978.640602Ha -20.4581919Ha 1.19E-02 11.6m 2 Ef -18978.648829Ha -20.4664192Ha 2.44E-03 11.6m 3 Ef -18978.648186Ha -20.4657756Ha 1.18E-03 11.6m 4 Ef -18978.648100Ha -20.4656899Ha 8.37E-04 11.6m 5 Ef -18978.648059Ha -20.4656494Ha 5.51E-04 11.6m 6 Ef -18978.648058Ha -20.4656481Ha 9.06E-05 11.7m 7 Ef -18978.648078Ha -20.4656683Ha 3.85E-05 11.7m 8 Ef -18978.648083Ha -20.4656725Ha 1.77E-05 11.7m 9 Ef -18978.648084Ha -20.4656737Ha 1.08E-05 11.7m 10 Ef -18978.648085Ha -20.4656749Ha 5.62E-06 11.7m 11 Ef -18978.648086Ha -20.4656760Ha 2.05E-06 11.8m 12 Ef -18978.648087Ha -20.4656765Ha 9.06E-07 11.8m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16458Ha -4.478eV Energy of Lowest Unoccupied Molecular Orbital: -0.11373Ha -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 16.809413 21.199023 17.726353 -0.001292 -0.002326 -0.000442 df S 14.859754 23.317511 21.295267 0.000730 0.002326 -0.000216 df Au 15.883257 18.559172 8.774980 0.000727 0.001609 0.000108 df S 13.049406 18.250185 5.183098 0.000367 -0.000926 0.000248 df Au 17.999509 24.346177 13.265646 0.000403 -0.000118 0.000174 df Au 21.495963 25.668637 17.009690 0.001332 0.002865 0.001433 df Au 14.297370 24.411577 9.481887 -0.002028 0.001547 -0.001208 df Au 14.597203 15.378984 13.220989 -0.000111 0.000250 -0.000235 df Au 11.703615 17.720995 16.962326 -0.002953 -0.000557 0.001565 df Au 16.438287 12.132797 9.495728 -0.000436 -0.002880 -0.000945 df Au 23.287822 22.432391 13.327909 -0.000232 -0.000119 -0.000253 df Au 27.849397 20.558034 14.673933 -0.003091 -0.000350 0.002007 df Au 22.295947 27.201163 11.821737 -0.001494 -0.004028 -0.001593 df Au 26.037935 20.093296 9.550625 0.002651 0.001186 -0.001253 df Au 13.606000 20.881933 13.259127 0.000163 0.000317 -0.000106 df S 9.857971 15.312357 20.365487 -0.000210 -0.000477 -0.000357 df S 28.489491 18.433565 6.073820 -0.000215 0.000016 0.000180 df Au 24.092111 16.951089 13.328955 -0.000038 0.000093 0.000171 df Au 21.841478 19.509993 17.768109 -0.001213 0.001962 -0.000570 df S 24.663659 20.129143 21.307841 0.000024 -0.001204 -0.000841 df Au 20.170583 21.710402 8.822769 0.001751 -0.001629 0.000090 df S 21.372758 24.298009 5.228425 -0.001532 0.001962 0.001222 df Au 23.440717 13.257245 17.042591 0.001600 -0.002430 0.001840 df S 21.197485 31.328488 10.270509 -0.000597 -0.000087 -0.000021 df S 20.354382 28.472879 20.420971 -0.000385 -0.000120 -0.000298 df Au 19.778521 13.367159 13.312964 -0.000565 -0.000034 -0.000477 df S 26.455593 12.852866 20.442952 0.000393 -0.000022 -0.000792 df Au 24.421132 11.807244 11.873574 -0.002816 0.003184 -0.001643 df S 28.566672 10.669764 10.390419 0.000533 0.000104 0.000324 df S 31.679459 18.625416 16.164625 0.000179 -0.000557 -0.000664 df Au 15.895528 10.319016 14.610694 0.001883 0.002596 0.002339 df S 12.307823 7.938087 16.074788 -0.000639 0.000170 -0.000782 df S 13.737540 10.906564 6.022021 -0.000116 0.000189 0.000041 df S 14.536373 27.337476 5.984187 -0.000020 0.000097 0.000284 df Au 17.860150 15.997552 17.760057 0.002783 0.000122 0.000193 df S 16.984424 13.176433 21.256066 -0.001747 0.000131 -0.000048 df Au 20.752982 16.429942 8.826397 -0.002802 -0.000751 0.000079 df S 22.417105 14.161839 5.207961 0.001124 0.001185 0.000463 df Au 12.987137 25.779241 14.598494 0.001208 -0.002159 0.001964 df Au 9.948527 17.635083 11.804710 0.004198 0.000811 -0.001523 df S 6.891893 14.605486 10.303976 -0.000197 -0.000216 0.000453 df S 12.765505 30.062748 16.099603 0.000684 0.000372 -0.000707 df Au 11.052583 11.646315 18.174274 0.000170 0.000458 0.000084 df Au 10.318728 12.710420 8.200615 0.000315 -0.000012 -0.000079 df Au 16.578300 29.276073 18.233869 0.000283 0.000002 0.000258 df Au 17.824971 29.339211 8.187012 0.000292 -0.000248 0.000176 df Au 29.063680 15.725654 18.287458 -0.000180 -0.000288 0.000374 df Au 28.552673 14.559747 8.243848 -0.000210 0.000187 -0.000144 df Au 21.304804 10.325730 7.173710 0.000890 -0.000926 -0.001034 df S 19.956060 6.472707 8.945884 -0.000573 0.000519 0.000398 df Au 20.854531 7.097633 13.260801 -0.000101 -0.000021 0.000005 df Au 19.383014 10.004213 19.264033 0.000193 0.000113 0.000006 df S 21.898958 6.734651 17.574155 0.000083 0.000232 -0.000025 df Au 25.288893 25.135295 7.144787 0.001461 -0.002110 -0.001897 df S 29.238905 26.089044 8.958318 -0.000901 0.000688 0.000763 df Au 28.141097 26.479832 13.249562 -0.000060 -0.000061 -0.000052 df Au 26.350409 23.743753 19.341060 0.001562 -0.000062 0.001156 df S 27.890525 27.523329 17.566872 -0.001173 0.000053 -0.000413 df Au 10.267229 21.102974 7.150443 -0.001112 -0.000365 -0.000803 df S 7.583445 24.200964 8.879026 0.000924 0.000110 0.000119 df Au 7.712956 23.158226 13.204148 0.000065 0.000161 0.000010 df Au 10.938903 22.823135 19.254047 -0.000028 -0.002170 0.000488 df S 6.854787 22.440126 17.513197 0.000069 0.000642 -0.000156 df Au 18.890411 18.904720 13.281179 0.000003 0.000816 0.000484 df C 5.007615 16.058461 7.772822 -0.000306 0.000207 -0.000465 df C 13.395948 7.472403 6.429101 0.000001 -0.000768 -0.000085 df C 6.443196 15.649828 19.817411 -0.000236 -0.000131 0.000004 df C 13.328960 5.824921 18.636228 -0.000193 0.000032 0.000409 df C 5.094986 25.256243 18.524813 -0.000313 0.000393 0.000060 df C 4.347395 23.382967 7.918012 -0.000415 0.000330 0.000018 df C 14.617701 20.195519 2.765310 0.000087 0.000233 0.000079 df C 14.815590 20.849727 23.746949 0.000093 -0.000219 0.000072 df C 10.397378 30.255241 18.633489 -0.000137 -0.000003 0.000362 df C 22.335009 31.270153 19.846721 0.000071 0.000382 -0.000055 df C 23.354617 32.230829 7.702196 0.000077 0.000010 -0.000276 df C 11.758203 29.376628 6.420489 0.000149 0.000270 0.000051 df C 22.139313 21.953773 2.776320 0.000120 -0.000320 -0.000254 df C 30.021895 29.323801 7.970916 0.000314 0.000358 0.000062 df C 31.215637 27.787941 18.540293 0.000407 0.000189 -0.000092 df C 22.567301 21.433259 23.757640 -0.000150 0.000425 0.000283 df C 33.027029 20.597959 18.688525 0.000286 0.000020 0.000306 df C 27.893678 9.744487 19.869732 -0.000137 0.000034 -0.000152 df C 28.265632 8.273411 7.896276 -0.000111 -0.000375 -0.000278 df C 31.640255 19.812001 6.571708 0.000727 0.000295 -0.000109 df C 19.946599 14.558169 2.793411 -0.000359 -0.000123 0.000088 df C 22.232969 4.052290 7.937429 0.000193 -0.000182 0.000106 df C 20.420403 3.753538 18.570605 -0.000027 -0.000230 0.000290 df C 19.112999 14.338518 23.748808 -0.000073 -0.000092 -0.000218 df H 4.102498 14.544203 6.683543 -0.000009 0.000022 0.000144 df H 6.187231 17.229289 6.534080 0.000028 -0.000049 0.000032 df H 3.552697 17.221745 8.683549 0.000030 0.000043 0.000024 df H 13.059781 6.980896 8.412179 -0.000041 0.000052 0.000000 df H 15.162602 6.597618 5.789618 0.000019 0.000122 0.000047 df H 11.809825 6.843386 5.251148 -0.000005 0.000041 0.000014 df H 5.467624 14.239735 20.984014 -0.000004 0.000032 0.000025 df H 5.972268 15.380534 17.819242 0.000009 0.000068 -0.000008 df H 5.907620 17.565543 20.402249 0.000028 0.000032 -0.000016 df H 14.121157 4.123104 17.753613 0.000045 -0.000034 -0.000010 df H 11.665902 5.310452 19.762560 0.000028 -0.000014 -0.000052 df H 14.754108 6.734863 19.834781 0.000124 -0.000060 -0.000116 df H 4.880886 25.160337 20.585278 0.000002 -0.000115 -0.000008 df H 3.231676 25.185251 17.617913 0.000029 -0.000099 0.000013 df H 6.075813 26.992800 17.989034 0.000036 -0.000042 0.000049 df H 3.864146 21.448407 8.459626 0.000049 -0.000148 -0.000186 df H 4.227947 23.593936 5.858195 0.000026 -0.000055 -0.000027 df H 3.062653 24.722629 8.841977 0.000047 -0.000139 0.000134 df H 13.267524 20.545944 1.230287 0.000002 0.000054 -0.000091 df H 16.217370 19.089458 2.048222 -0.000039 -0.000091 -0.000063 df H 15.279657 21.991975 3.553947 0.000019 0.000002 0.000010 df H 16.753915 20.654012 24.452374 0.000046 -0.000088 -0.000068 df H 14.148852 19.044223 22.982832 -0.000116 -0.000008 0.000036 df H 13.573378 21.479697 25.282706 0.000132 0.000083 0.000083 df H 10.445944 28.568688 19.836477 0.000032 0.000017 -0.000043 df H 8.539665 30.442006 17.729677 -0.000029 -0.000054 -0.000018 df H 10.787851 31.949165 19.765262 -0.000030 0.000050 -0.000035 df H 22.343899 31.783508 17.840724 0.000062 -0.000041 -0.000042 df H 24.262620 30.801021 20.446480 0.000030 -0.000050 -0.000010 df H 21.586666 32.833207 20.986291 0.000008 0.000003 -0.000005 df H 22.401544 33.638191 6.514187 0.000008 -0.000034 0.000014 df H 23.901655 30.586874 6.565003 0.000043 -0.000017 0.000112 df H 25.027414 33.090661 8.577344 -0.000054 0.000156 0.000020 df H 10.110457 28.337742 5.712911 -0.000039 -0.000002 -0.000070 df H 12.051159 31.103914 5.310516 0.000007 0.000026 0.000057 df H 11.474431 29.844728 8.417086 -0.000096 -0.000137 -0.000012 df H 23.212586 22.902652 1.277530 0.000002 0.000037 0.000048 df H 20.339117 21.263362 2.015561 -0.000061 -0.000059 0.000084 df H 23.244515 20.383724 3.552279 -0.000045 -0.000031 -0.000017 df H 30.323231 29.300190 5.919168 -0.000052 -0.000094 -0.000037 df H 31.777012 29.865381 8.933142 -0.000051 -0.000059 -0.000002 df H 28.511175 30.648907 8.450231 -0.000080 -0.000003 -0.000150 df H 32.014540 29.454537 17.601021 -0.000059 -0.000038 -0.000063 df H 32.290087 26.101004 18.024282 -0.000019 -0.000024 0.000119 df H 31.251764 28.056184 20.596639 -0.000074 -0.000015 0.000007 df H 21.370749 19.874104 24.415924 -0.000010 -0.000055 -0.000032 df H 21.395678 22.970967 23.014798 -0.000073 -0.000075 -0.000059 df H 23.742283 22.118657 25.322978 -0.000020 -0.000078 0.000045 df H 34.132605 22.095301 17.773895 -0.000012 0.000002 0.000018 df H 34.281383 19.415730 19.841846 -0.000058 0.000015 -0.000037 df H 31.539280 21.427548 19.869564 -0.000052 0.000076 -0.000087 df H 28.323073 9.471651 17.863029 0.000058 0.000002 0.000015 df H 26.538972 8.304817 20.492711 0.000079 0.000014 0.000081 df H 29.630202 9.627909 20.996455 0.000010 -0.000062 -0.000001 df H 27.975295 6.445998 8.830972 0.000001 -0.000001 -0.000023 df H 30.039236 8.229449 6.822588 0.000048 -0.000044 0.000112 df H 26.674400 8.690793 6.635224 0.000036 0.000103 -0.000011 df H 31.560623 21.787265 5.949254 -0.000116 -0.000033 0.000021 df H 32.992460 18.746877 5.415618 -0.000113 -0.000011 0.000052 df H 32.184889 19.739416 8.567633 -0.000063 -0.000018 -0.000016 df H 20.265624 13.158307 1.297244 0.000009 0.000042 -0.000088 df H 20.161637 16.466821 2.014929 0.000122 -0.000064 -0.000115 df H 18.054426 14.319282 3.599512 -0.000002 0.000136 0.000059 df H 22.126508 3.906258 5.871473 -0.000031 0.000007 -0.000025 df H 21.652571 2.257989 8.799744 -0.000128 0.000049 -0.000078 df H 24.157144 4.530278 8.517561 -0.000040 0.000003 -0.000027 df H 20.587195 3.623128 20.633440 0.000105 0.000054 0.000004 df H 21.474991 2.208743 17.676235 0.000041 0.000086 -0.000018 df H 18.433968 3.674528 18.008692 0.000012 -0.000001 0.000008 df H 21.016892 14.690010 23.013626 0.000087 -0.000015 0.000052 df H 19.182884 12.918591 25.259424 0.000053 -0.000014 0.000038 df H 18.290368 16.095397 24.480741 0.000024 0.000083 0.000056 df binding energy -20.8642575Ha -567.74558eV -13092.781kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.5199236Ha Electrostatic = -1.6229839Ha Exchange-correlation = 7.3713087Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3985811Ha ===================== Total DFT-D energy = -18979.0466676Ha Total Energy Binding E Time Iter Ef -18979.046668Ha -20.8642575Ha 11.9m 14 Df binding energy extrapolated to T=0K -20.8642575 Ha -567.74558 eV Evaluating last optimization step: Predicted energy change = -0.427E-04 Ha Actual energy change = -0.633E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.895158 11.218040 9.380382 2 S 7.863443 12.339096 11.268970 3 Au 8.405057 9.821091 4.643519 4 S 6.905449 9.657582 2.742777 5 Au 9.524930 12.883442 7.019878 6 Au 11.375174 13.583258 9.001140 7 Au 7.565842 12.918050 5.017598 8 Au 7.724507 8.138208 6.996246 9 Au 6.193286 9.377547 8.976077 10 Au 8.698767 6.420400 5.024923 11 Au 12.323385 11.870710 7.052826 12 Au 14.737266 10.878843 7.765111 13 Au 11.798507 14.394236 6.255794 14 Au 13.778682 10.632914 5.053973 15 Au 7.199985 11.050243 7.016428 16 S 5.216613 8.102950 10.776952 17 S 15.075990 9.754623 3.214127 18 Au 12.748996 8.970130 7.053379 19 Au 11.558012 10.324244 9.402478 20 S 13.051446 10.651884 11.275624 21 Au 10.673813 11.488650 4.668808 22 S 11.309976 12.857953 2.766763 23 Au 12.404293 7.015432 9.018551 24 S 11.217226 16.578322 5.434919 25 S 10.771075 15.067199 10.806312 26 Au 10.466343 7.073596 7.044917 27 S 13.999697 6.801444 10.817944 28 Au 12.923106 6.248124 6.283225 29 S 15.116832 5.646196 5.498373 30 S 16.764048 9.856146 8.553951 31 Au 8.411551 5.460588 7.731646 32 S 6.513019 4.200655 8.506411 33 S 7.269593 5.771505 3.186716 34 S 7.692317 14.466369 3.166695 35 Au 9.451184 8.465540 9.398218 36 S 8.987770 6.972668 11.248225 37 Au 10.982005 8.694351 4.670728 38 S 11.862621 7.494123 2.755934 39 Au 6.872497 13.641787 7.725190 40 Au 5.264534 9.332084 6.246783 41 S 3.647032 7.728890 5.452629 42 S 6.755214 15.908521 8.519543 43 Au 5.848775 6.162964 9.617412 44 Au 5.460436 6.726065 4.339579 45 Au 8.772859 15.492231 9.648948 46 Au 9.432568 15.525642 4.332380 47 Au 15.379837 8.321658 9.677306 48 Au 15.109424 7.704686 4.362457 49 Au 11.274017 5.464141 3.796164 50 S 10.560292 3.425209 4.733958 51 Au 11.035742 3.755906 7.017314 52 Au 10.257049 5.294002 10.194087 53 S 11.588430 3.563824 9.299843 54 Au 13.382306 13.301026 3.780859 55 S 15.472562 13.805728 4.740538 56 Au 14.891627 14.012524 7.011366 57 Au 13.944036 12.564653 10.234848 58 S 14.759030 14.564719 9.295988 59 Au 5.433184 11.167213 3.783851 60 S 4.012986 12.806599 4.698578 61 Au 4.081521 12.254806 6.987334 62 Au 5.788618 12.077483 10.188803 63 S 3.627397 11.874803 9.267585 64 Au 9.996375 10.003947 7.028097 65 C 2.649916 8.497772 4.113200 66 C 7.088830 3.954226 3.402134 67 C 3.409593 8.281532 10.486922 68 C 7.053382 3.082415 9.861867 69 C 2.696151 13.365028 9.802909 70 C 2.300542 12.373733 4.190032 71 C 7.735354 10.687008 1.463339 72 C 7.840072 11.033200 12.566344 73 C 5.502056 16.010384 9.860418 74 C 11.819178 16.547452 10.502433 75 C 12.358731 17.055820 4.075826 76 C 6.222173 15.545442 3.397577 77 C 11.715620 11.617436 1.469165 78 C 15.886903 15.517487 4.218027 79 C 16.518604 14.704745 9.811101 80 C 11.942101 11.341992 12.572002 81 C 17.477151 10.899971 9.889542 82 C 14.760699 5.156560 10.514609 83 C 14.957528 4.378100 4.178529 84 C 16.743302 10.484059 3.477598 85 C 10.555286 7.703851 1.478210 86 C 11.765181 2.144380 4.200307 87 C 10.806012 1.986287 9.827141 88 C 10.114163 7.587617 12.567328 89 H 2.170949 7.696461 3.536779 90 H 3.274142 9.117347 3.457686 91 H 1.880006 9.113355 4.595136 92 H 6.910938 3.694131 4.451533 93 H 8.023704 3.491309 3.063734 94 H 6.249490 3.621364 2.778788 95 H 2.893342 7.535343 11.104262 96 H 3.160388 8.139028 9.429537 97 H 3.126178 9.295285 10.796405 98 H 7.472595 2.181853 9.394807 99 H 6.173330 2.810170 10.457896 100 H 7.807538 3.563936 10.496114 101 H 2.582854 13.314277 10.893260 102 H 1.710129 13.327461 9.322998 103 H 3.215182 14.283975 9.519387 104 H 2.044818 11.350008 4.476641 105 H 2.237333 12.485373 3.100023 106 H 1.620686 13.082652 4.678973 107 H 7.020871 10.872446 0.651040 108 H 8.581862 10.101706 1.083872 109 H 8.085646 11.637652 1.880668 110 H 8.865790 10.929632 12.939639 111 H 7.487250 10.077769 12.161991 112 H 7.182722 11.366566 13.379032 113 H 5.527755 15.117899 10.497012 114 H 4.518996 16.109216 9.382141 115 H 5.708685 16.906770 10.459326 116 H 11.823882 16.819108 9.440905 117 H 12.839226 16.299198 10.819811 118 H 11.423172 17.374585 11.105467 119 H 11.854387 17.800564 3.447160 120 H 12.648211 16.185876 3.474050 121 H 13.243937 17.510824 4.538935 122 H 5.350223 14.995687 3.023142 123 H 6.377199 16.459482 2.810204 124 H 6.072007 15.793150 4.454130 125 H 12.283572 12.119562 0.676040 126 H 10.762997 11.252086 1.066589 127 H 12.300468 10.786602 1.879785 128 H 16.046363 15.504993 3.132289 129 H 16.815671 15.804079 4.727215 130 H 15.087464 16.218703 4.471669 131 H 16.941365 15.586670 9.314059 132 H 17.087178 13.812057 9.538039 133 H 16.537721 14.846693 10.899272 134 H 11.308914 10.516923 12.920351 135 H 11.322105 12.155712 12.178907 136 H 12.563875 11.704689 13.400343 137 H 18.062197 11.692330 9.405540 138 H 18.140926 10.274362 10.499853 139 H 16.689868 11.338970 10.514520 140 H 14.987925 5.012182 9.452708 141 H 14.043819 4.394720 10.844275 142 H 15.679628 5.094870 11.110846 143 H 14.803889 3.411075 4.673149 144 H 15.896079 4.354837 3.610358 145 H 14.115485 4.598970 3.511209 146 H 16.701163 11.529324 3.148210 147 H 17.458858 9.920420 2.865822 148 H 17.031510 10.445649 4.533796 149 H 10.724106 6.963076 0.686472 150 H 10.669079 8.713866 1.066254 151 H 9.553991 7.577437 1.904780 152 H 11.708844 2.067103 3.107050 153 H 11.458047 1.194876 4.656624 154 H 12.783410 2.397320 4.507299 155 H 10.894275 1.917277 10.918746 156 H 11.364076 1.168816 9.353861 157 H 9.754836 1.944477 9.529789 158 H 11.121660 7.773619 12.178286 159 H 10.151145 6.836224 13.366711 160 H 9.678846 8.517317 12.954650 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.407E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.128509 Norm of Displacement of Cartesian Coordinates: 0.135551 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 27 -18979.0466676 -0.0000633 0.000612 0.024319 Step 27 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.632754E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.612380E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.243188E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.648220Ha -20.4658098Ha 1.52E-02 12.0m 1 Ef -18978.640799Ha -20.4583893Ha 1.19E-02 12.0m 2 Ef -18978.649046Ha -20.4666357Ha 2.45E-03 12.0m 3 Ef -18978.648382Ha -20.4659719Ha 1.17E-03 12.0m 4 Ef -18978.648296Ha -20.4658859Ha 8.36E-04 12.0m 5 Ef -18978.648254Ha -20.4658444Ha 5.46E-04 12.1m 6 Ef -18978.648253Ha -20.4658432Ha 9.04E-05 12.1m 7 Ef -18978.648274Ha -20.4658635Ha 3.84E-05 12.1m 8 Ef -18978.648278Ha -20.4658678Ha 1.78E-05 12.1m 9 Ef -18978.648279Ha -20.4658691Ha 1.08E-05 12.1m 10 Ef -18978.648280Ha -20.4658700Ha 6.20E-06 12.2m 11 Ef -18978.648281Ha -20.4658712Ha 2.13E-06 12.2m 12 Ef -18978.648282Ha -20.4658717Ha 9.27E-07 12.2m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16465Ha -4.480eV Energy of Lowest Unoccupied Molecular Orbital: -0.11377Ha -3.096eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.811925 21.199744 17.725880 -0.001207 -0.002277 -0.000455 df S 14.858818 23.322240 21.292758 0.000620 0.002262 -0.000073 df Au 15.883763 18.555645 8.777365 0.000789 0.001539 0.000138 df S 13.046469 18.245752 5.187944 0.000180 -0.000855 0.000305 df Au 17.999085 24.345998 13.265692 0.000422 -0.000104 0.000191 df Au 21.496663 25.670937 17.006429 0.001250 0.002876 0.001409 df Au 14.295750 24.414553 9.483609 -0.002019 0.001561 -0.001126 df Au 14.595159 15.376952 13.221440 -0.000173 0.000192 -0.000276 df Au 11.699348 17.720078 16.960384 -0.002991 -0.000731 0.001626 df Au 16.436289 12.131923 9.494977 -0.000518 -0.002841 -0.001064 df Au 23.292711 22.433969 13.328445 -0.000178 -0.000000 -0.000118 df Au 27.855276 20.558703 14.674360 -0.002977 -0.000228 0.002077 df Au 22.296304 27.202374 11.819171 -0.001449 -0.003922 -0.001654 df Au 26.042610 20.092745 9.549467 0.002737 0.001102 -0.001387 df Au 13.601824 20.883130 13.259037 0.000038 0.000356 -0.000142 df S 9.852377 15.318544 20.365214 -0.000210 -0.000459 -0.000479 df S 28.492266 18.433389 6.071358 0.000028 0.000053 0.000161 df Au 24.094727 16.951106 13.327580 -0.000049 -0.000038 0.000185 df Au 21.843576 19.507202 17.767450 -0.001176 0.001920 -0.000545 df S 24.666806 20.127423 21.306514 0.000073 -0.001077 -0.000848 df Au 20.169140 21.710776 8.823952 0.001695 -0.001625 0.000123 df S 21.371336 24.299892 5.229591 -0.001507 0.001927 0.001189 df Au 23.442300 13.256956 17.038896 0.001680 -0.002327 0.001763 df S 21.197784 31.329543 10.267782 -0.000479 -0.000016 0.000002 df S 20.361765 28.473808 20.419227 -0.000335 -0.000123 -0.000407 df Au 19.778756 13.363427 13.311541 -0.000451 -0.000041 -0.000458 df S 26.450762 12.847396 20.443056 0.000266 -0.000006 -0.000811 df Au 24.423434 11.808072 11.870821 -0.002815 0.003190 -0.001653 df S 28.570106 10.669814 10.388768 0.000543 -0.000022 0.000153 df S 31.681353 18.622497 16.173401 0.000359 -0.000577 -0.000568 df Au 15.892670 10.316282 14.611213 0.001889 0.002538 0.002340 df S 12.304340 7.938768 16.084447 -0.000767 0.000063 -0.000637 df S 13.739749 10.906132 6.019365 -0.000170 -0.000063 0.000140 df S 14.531900 27.338808 5.983498 -0.000069 0.000139 0.000167 df Au 17.860477 15.996466 17.758431 0.002778 0.000191 0.000134 df S 16.987824 13.169754 21.253134 -0.001711 -0.000043 -0.000020 df Au 20.754291 16.430542 8.827669 -0.002833 -0.000717 0.000106 df S 22.418133 14.163532 5.208163 0.001138 0.001114 0.000488 df Au 12.983908 25.782583 14.597106 0.001101 -0.002172 0.001909 df Au 9.946424 17.633067 11.802630 0.004198 0.000914 -0.001546 df S 6.889901 14.601088 10.300212 -0.000356 -0.000269 0.000349 df S 12.766768 30.064949 16.106149 0.000617 0.000494 -0.000631 df Au 11.048863 11.649032 18.180262 0.000196 0.000508 0.000052 df Au 10.317567 12.705222 8.198486 0.000299 0.000042 -0.000040 df Au 16.581351 29.276962 18.238489 0.000306 -0.000055 0.000302 df Au 17.819900 29.340999 8.189754 0.000318 -0.000245 0.000228 df Au 29.062462 15.721453 18.291165 -0.000163 -0.000235 0.000326 df Au 28.556056 14.560052 8.243442 -0.000263 0.000133 -0.000050 df Au 21.308167 10.327087 7.173531 0.000841 -0.000895 -0.001013 df S 19.966469 6.472552 8.945570 -0.000430 0.000631 0.000467 df Au 20.859542 7.094886 13.260344 -0.000068 -0.000103 0.000055 df Au 19.384870 9.995447 19.264140 0.000192 -0.000049 0.000036 df S 21.896493 6.725041 17.572990 -0.000019 0.000341 -0.000173 df Au 25.286181 25.139398 7.148280 0.001412 -0.002037 -0.001846 df S 29.235868 26.095939 8.961796 -0.000909 0.000707 0.000899 df Au 28.141713 26.483177 13.253051 -0.000029 0.000021 -0.000052 df Au 26.352721 23.743491 19.342918 0.001536 -0.000026 0.001120 df S 27.897407 27.521007 17.570816 -0.001089 -0.000093 -0.000487 df Au 10.267304 21.100231 7.154463 -0.001021 -0.000346 -0.000736 df S 7.582433 24.196079 8.882005 0.000983 -0.000085 0.000302 df Au 7.713174 23.160296 13.206299 0.000031 0.000204 -0.000055 df Au 10.936988 22.832418 19.252152 -0.000065 -0.001937 0.000409 df S 6.851796 22.448538 17.514096 0.000040 0.000647 -0.000316 df Au 18.890899 18.903720 13.280985 0.000001 0.000771 0.000403 df C 5.006805 16.056537 7.770281 -0.000215 0.000274 -0.000429 df C 13.409059 7.471011 6.415403 0.000322 -0.000675 -0.000146 df C 6.437455 15.658234 19.817548 -0.000353 0.000035 -0.000096 df C 13.330244 5.824236 18.642649 -0.000046 -0.000171 0.000314 df C 5.095450 25.269254 18.518134 -0.000188 0.000331 0.000229 df C 4.343450 23.379762 7.927950 -0.000542 0.000283 -0.000070 df C 14.615684 20.184864 2.765301 0.000316 0.000053 -0.000106 df C 14.818251 20.856769 23.746610 0.000068 -0.000190 0.000218 df C 10.396367 30.255982 18.637959 -0.000405 -0.000067 0.000174 df C 22.344354 31.270849 19.848245 0.000330 0.000446 -0.000187 df C 23.349403 32.229108 7.694093 0.000183 -0.000077 -0.000145 df C 11.749393 29.373039 6.417052 -0.000175 0.000054 0.000026 df C 22.139458 21.959840 2.773800 0.000125 -0.000369 -0.000332 df C 30.015727 29.332886 7.979223 0.000179 0.000337 -0.000138 df C 31.224319 27.784890 18.537432 0.000367 0.000187 0.000026 df C 22.570247 21.424447 23.760121 -0.000251 0.000251 0.000459 df C 33.023398 20.597181 18.697917 0.000156 0.000217 0.000121 df C 27.886775 9.736492 19.872464 0.000024 -0.000180 -0.000182 df C 28.269236 8.272062 7.897371 -0.000061 -0.000304 -0.000205 df C 31.638732 19.819229 6.566795 0.000431 0.000522 -0.000021 df C 19.946657 14.559328 2.794362 -0.000358 0.000048 0.000071 df C 22.245472 4.052093 7.942495 0.000125 -0.000204 0.000090 df C 20.407413 3.745962 18.560738 -0.000051 -0.000215 0.000332 df C 19.113881 14.336302 23.746484 0.000080 -0.000210 -0.000125 df H 4.100291 14.543732 6.679925 -0.000052 0.000008 0.000139 df H 6.186860 17.227684 6.532574 0.000006 -0.000085 0.000077 df H 3.552380 17.219691 8.681847 0.000031 0.000017 0.000021 df H 13.067072 6.972945 8.395870 -0.000157 0.000066 -0.000012 df H 15.179654 6.603441 5.777886 -0.000030 0.000169 0.000031 df H 11.827651 6.840804 5.231659 -0.000025 0.000055 0.000019 df H 5.461976 14.251141 20.987915 0.000022 0.000045 0.000065 df H 5.965897 15.384203 17.820245 0.000052 0.000007 0.000008 df H 5.904128 17.575144 20.399884 0.000046 -0.000022 0.000042 df H 14.124997 4.125579 17.756981 0.000025 0.000028 -0.000041 df H 11.668279 5.306258 19.769061 0.000030 0.000038 -0.000022 df H 14.753162 6.735688 19.842665 0.000042 -0.000026 -0.000072 df H 4.873670 25.176308 20.577799 -0.000029 -0.000118 -0.000041 df H 3.235171 25.202160 17.604439 0.000027 -0.000056 -0.000057 df H 6.081404 27.002828 17.982492 -0.000003 -0.000044 -0.000016 df H 3.857750 21.448590 8.479150 0.000063 -0.000122 -0.000125 df H 4.220830 23.583420 5.867663 0.000029 -0.000024 -0.000009 df H 3.064665 24.726524 8.849798 0.000105 -0.000115 0.000167 df H 13.267779 20.521626 1.225294 -0.000034 0.000097 -0.000014 df H 16.222759 19.082900 2.059814 -0.000053 -0.000013 0.000036 df H 15.265909 21.988855 3.546274 -0.000095 0.000029 -0.000042 df H 16.758991 20.658499 24.444518 0.000038 -0.000096 -0.000114 df H 14.147168 19.051817 22.984868 -0.000066 0.000005 -0.000028 df H 13.583137 21.489951 25.286678 0.000181 0.000118 0.000081 df H 10.437527 28.564154 19.833759 0.000127 0.000073 0.000029 df H 8.540842 30.457839 17.733464 0.000021 -0.000014 -0.000029 df H 10.795036 31.941634 19.779105 0.000015 -0.000006 0.000030 df H 22.348917 31.789774 17.843922 -0.000025 -0.000053 0.000010 df H 24.271935 30.798464 20.444927 -0.000042 -0.000028 0.000061 df H 21.598638 32.830561 20.994082 0.000010 -0.000044 0.000043 df H 22.389382 33.627813 6.501215 -0.000032 -0.000060 -0.000036 df H 23.900860 30.583042 6.561967 0.000023 -0.000024 0.000061 df H 25.019317 33.099877 8.564008 -0.000090 0.000231 0.000021 df H 10.104512 28.332517 5.706160 0.000041 0.000040 -0.000109 df H 12.042899 31.101376 5.308728 0.000071 0.000046 0.000105 df H 11.464115 29.841737 8.413334 -0.000007 -0.000039 -0.000004 df H 23.211097 22.911611 1.275694 -0.000047 0.000023 0.000021 df H 20.339583 21.270008 2.012074 -0.000022 0.000004 0.000066 df H 23.246200 20.389917 3.547791 -0.000027 0.000005 0.000017 df H 30.326426 29.312867 5.929007 0.000037 -0.000088 0.000009 df H 31.765168 29.877004 8.950316 -0.000076 -0.000029 0.000049 df H 28.501118 30.654376 8.455869 -0.000018 -0.000022 -0.000060 df H 32.021490 29.447695 17.590343 -0.000096 -0.000082 -0.000082 df H 32.295962 26.095875 18.022378 -0.000033 -0.000026 0.000051 df H 31.266519 28.060326 20.592588 -0.000017 0.000071 -0.000019 df H 21.373539 19.864061 24.414508 -0.000011 -0.000024 -0.000072 df H 21.399564 22.964419 23.020520 -0.000022 -0.000072 -0.000075 df H 23.746159 22.106920 25.325929 0.000002 -0.000045 -0.000014 df H 34.137008 22.089086 17.784305 0.000031 -0.000063 0.000014 df H 34.270478 19.413969 19.858629 -0.000073 -0.000015 0.000015 df H 31.533728 21.431435 19.873124 -0.000017 -0.000007 -0.000027 df H 28.310787 9.460951 17.865116 -0.000026 0.000022 0.000018 df H 26.531791 8.299171 20.500515 0.000039 0.000015 0.000106 df H 29.625142 9.621815 20.996337 -0.000006 -0.000017 0.000025 df H 27.983318 6.445530 8.835162 -0.000035 0.000037 0.000022 df H 30.040116 8.230082 6.819235 0.000026 -0.000022 0.000078 df H 26.674413 8.684686 6.639515 0.000058 0.000060 0.000022 df H 31.553169 21.794036 5.944639 -0.000126 -0.000143 -0.000053 df H 32.992829 18.759013 5.407963 -0.000068 -0.000024 0.000039 df H 32.187511 19.744826 8.561476 -0.000011 -0.000136 -0.000033 df H 20.267657 13.161103 1.296944 -0.000029 -0.000026 -0.000062 df H 20.157483 16.469339 2.018493 0.000109 -0.000080 -0.000099 df H 18.055335 14.314282 3.600384 0.000035 0.000065 0.000019 df H 22.136435 3.897629 5.877297 -0.000020 0.000003 -0.000010 df H 21.669840 2.260204 8.813183 -0.000087 0.000044 -0.000027 df H 24.169844 4.535009 8.518116 -0.000033 -0.000007 -0.000013 df H 20.569906 3.611391 20.623524 0.000108 0.000077 -0.000032 df H 21.458105 2.199227 17.665007 -0.000003 0.000054 -0.000044 df H 18.421983 3.674384 17.994848 0.000038 -0.000010 -0.000002 df H 21.018897 14.684108 23.012838 0.000023 0.000065 0.000012 df H 19.177364 12.922243 25.262592 -0.000010 0.000023 0.000045 df H 18.291988 16.097167 24.469838 0.000021 0.000117 0.000057 df binding energy -20.8643137Ha -567.74711eV -13092.816kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.4968488Ha Electrostatic = -1.6454458Ha Exchange-correlation = 7.3705006Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3984421Ha ===================== Total DFT-D energy = -18979.0467238Ha Total Energy Binding E Time Iter Ef -18979.046724Ha -20.8643137Ha 12.3m 14 Df binding energy extrapolated to T=0K -20.8643137 Ha -567.74711 eV Evaluating last optimization step: Predicted energy change = -0.407E-04 Ha Actual energy change = -0.562E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.896488 11.218421 9.380132 2 S 7.862948 12.341598 11.267642 3 Au 8.405325 9.819225 4.644781 4 S 6.903894 9.655236 2.745342 5 Au 9.524706 12.883348 7.019902 6 Au 11.375544 13.584475 8.999415 7 Au 7.564985 12.919625 5.018510 8 Au 7.723426 8.137132 6.996485 9 Au 6.191028 9.377061 8.975049 10 Au 8.697709 6.419937 5.024526 11 Au 12.325972 11.871545 7.053109 12 Au 14.740377 10.879197 7.765337 13 Au 11.798696 14.394876 6.254436 14 Au 13.781156 10.632623 5.053360 15 Au 7.197775 11.050876 7.016380 16 S 5.213653 8.106224 10.776807 17 S 15.077458 9.754529 3.212824 18 Au 12.750380 8.970139 7.052652 19 Au 11.559123 10.322767 9.402129 20 S 13.053111 10.650974 11.274922 21 Au 10.673050 11.488848 4.669434 22 S 11.309224 12.858949 2.767381 23 Au 12.405131 7.015279 9.016595 24 S 11.217384 16.578880 5.433476 25 S 10.774982 15.067690 10.805389 26 Au 10.466467 7.071621 7.044164 27 S 13.997140 6.798549 10.818000 28 Au 12.924325 6.248562 6.281768 29 S 15.118649 5.646222 5.497499 30 S 16.765050 9.854601 8.558595 31 Au 8.410039 5.459141 7.731921 32 S 6.511176 4.201015 8.511523 33 S 7.270762 5.771276 3.185311 34 S 7.689950 14.467074 3.166331 35 Au 9.451357 8.464965 9.397357 36 S 8.989569 6.969134 11.246674 37 Au 10.982698 8.694668 4.671401 38 S 11.863165 7.495018 2.756041 39 Au 6.870788 13.643555 7.724456 40 Au 5.263421 9.331017 6.245683 41 S 3.645979 7.726563 5.450637 42 S 6.755883 15.909686 8.523007 43 Au 5.846806 6.164402 9.620580 44 Au 5.459821 6.723314 4.338452 45 Au 8.774473 15.492701 9.651393 46 Au 9.429885 15.526588 4.333831 47 Au 15.379193 8.319435 9.679268 48 Au 15.111214 7.704848 4.362241 49 Au 11.275797 5.464859 3.796069 50 S 10.565800 3.425127 4.733792 51 Au 11.038394 3.754452 7.017072 52 Au 10.258032 5.289363 10.194144 53 S 11.587125 3.558739 9.299226 54 Au 13.380871 13.303197 3.782707 55 S 15.470955 13.809376 4.742378 56 Au 14.891953 14.014294 7.013213 57 Au 13.945259 12.564514 10.235832 58 S 14.762672 14.563490 9.298075 59 Au 5.433223 11.165761 3.785979 60 S 4.012451 12.804013 4.700155 61 Au 4.081636 12.255901 6.988472 62 Au 5.787605 12.082396 10.187800 63 S 3.625814 11.879255 9.268060 64 Au 9.996633 10.003418 7.027995 65 C 2.649487 8.496753 4.111856 66 C 7.095768 3.953489 3.394885 67 C 3.406555 8.285980 10.486995 68 C 7.054061 3.082053 9.865265 69 C 2.696396 13.371913 9.799374 70 C 2.298455 12.372037 4.195290 71 C 7.734287 10.681370 1.463334 72 C 7.841481 11.036927 12.566165 73 C 5.501521 16.010776 9.862783 74 C 11.824123 16.547821 10.503239 75 C 12.355972 17.054909 4.071539 76 C 6.217511 15.543543 3.395758 77 C 11.715697 11.620647 1.467832 78 C 15.883639 15.522295 4.222423 79 C 16.523198 14.703131 9.809586 80 C 11.943660 11.337329 12.573315 81 C 17.475229 10.899559 9.894511 82 C 14.757046 5.152330 10.516055 83 C 14.959436 4.377387 4.179109 84 C 16.742496 10.487885 3.474998 85 C 10.555317 7.704465 1.478713 86 C 11.771797 2.144275 4.202987 87 C 10.799138 1.982278 9.821920 88 C 10.114630 7.586445 12.566098 89 H 2.169781 7.696211 3.534864 90 H 3.273945 9.116498 3.456889 91 H 1.879839 9.112268 4.594236 92 H 6.914797 3.689924 4.442903 93 H 8.032727 3.494391 3.057526 94 H 6.258924 3.619997 2.768475 95 H 2.890353 7.541379 11.106326 96 H 3.157017 8.140970 9.430068 97 H 3.124330 9.300366 10.795154 98 H 7.474627 2.183162 9.396590 99 H 6.174587 2.807951 10.461337 100 H 7.807037 3.564373 10.500286 101 H 2.579035 13.322729 10.889302 102 H 1.711979 13.336409 9.315868 103 H 3.218140 14.289281 9.515925 104 H 2.041434 11.350105 4.486973 105 H 2.233567 12.479808 3.105034 106 H 1.621751 13.084713 4.683111 107 H 7.021006 10.859577 0.648398 108 H 8.584714 10.098236 1.090007 109 H 8.078371 11.636001 1.876607 110 H 8.868476 10.932007 12.935482 111 H 7.486359 10.081787 12.163068 112 H 7.187886 11.371992 13.381134 113 H 5.523301 15.115499 10.495573 114 H 4.519619 16.117594 9.384145 115 H 5.712487 16.902785 10.466652 116 H 11.826538 16.822424 9.442597 117 H 12.844155 16.297846 10.818989 118 H 11.429507 17.373185 11.109590 119 H 11.847951 17.795072 3.440295 120 H 12.647791 16.183849 3.472444 121 H 13.239653 17.515700 4.531878 122 H 5.347077 14.992923 3.019570 123 H 6.372828 16.458140 2.809258 124 H 6.066549 15.791567 4.452145 125 H 12.282783 12.124303 0.675068 126 H 10.763244 11.255604 1.064744 127 H 12.301359 10.789879 1.877410 128 H 16.048054 15.511701 3.137496 129 H 16.809403 15.810229 4.736303 130 H 15.082142 16.221597 4.474653 131 H 16.945043 15.583049 9.308409 132 H 17.090287 13.809342 9.537032 133 H 16.545529 14.848885 10.897128 134 H 11.310390 10.511609 12.919601 135 H 11.324161 12.152247 12.181934 136 H 12.565926 11.698478 13.401904 137 H 18.064527 11.689041 9.411049 138 H 18.135156 10.273430 10.508734 139 H 16.686930 11.341027 10.516404 140 H 14.981423 5.006520 9.453812 141 H 14.040019 4.391732 10.848406 142 H 15.676950 5.091645 11.110783 143 H 14.808134 3.410828 4.675366 144 H 15.896545 4.355172 3.608584 145 H 14.115492 4.595738 3.513480 146 H 16.697218 11.532907 3.145768 147 H 17.459053 9.926842 2.861771 148 H 17.032897 10.448512 4.530538 149 H 10.725182 6.964556 0.686313 150 H 10.666881 8.715199 1.068140 151 H 9.554472 7.574792 1.905241 152 H 11.714097 2.062536 3.110131 153 H 11.467186 1.196049 4.663736 154 H 12.790131 2.399824 4.507593 155 H 10.885125 1.911066 10.913499 156 H 11.355140 1.163781 9.347919 157 H 9.748494 1.944400 9.522464 158 H 11.122722 7.770495 12.177869 159 H 10.148224 6.838157 13.368388 160 H 9.679703 8.518254 12.948881 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.422E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.136240 Norm of Displacement of Cartesian Coordinates: 0.137753 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 28 -18979.0467238 -0.0000562 0.000636 0.027214 Step 28 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.561964E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.635743E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.272137E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.648462Ha -20.4660520Ha 1.52E-02 12.4m 1 Ef -18978.641030Ha -20.4586199Ha 1.19E-02 12.4m 2 Ef -18978.649289Ha -20.4668788Ha 2.46E-03 12.4m 3 Ef -18978.648612Ha -20.4662020Ha 1.17E-03 12.4m 4 Ef -18978.648526Ha -20.4661158Ha 8.34E-04 12.5m 5 Ef -18978.648484Ha -20.4660740Ha 5.44E-04 12.5m 6 Ef -18978.648483Ha -20.4660733Ha 9.02E-05 12.5m 7 Ef -18978.648504Ha -20.4660935Ha 3.85E-05 12.5m 8 Ef -18978.648508Ha -20.4660978Ha 1.80E-05 12.5m 9 Ef -18978.648509Ha -20.4660992Ha 1.08E-05 12.6m 10 Ef -18978.648510Ha -20.4661000Ha 6.40E-06 12.6m 11 Ef -18978.648511Ha -20.4661012Ha 2.19E-06 12.6m 12 Ef -18978.648512Ha -20.4661017Ha 9.57E-07 12.6m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16472Ha -4.482eV 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 16.815309 21.200760 17.725391 -0.001206 -0.002149 -0.000373 df S 14.859876 23.326543 21.289836 0.000540 0.002131 0.000039 df Au 15.883487 18.552194 8.779015 0.000753 0.001478 0.000124 df S 13.041908 18.241852 5.194093 0.000099 -0.000720 0.000355 df Au 17.997337 24.345845 13.263599 0.000385 -0.000070 0.000163 df Au 21.496906 25.673561 17.001269 0.001169 0.002909 0.001383 df Au 14.292684 24.417954 9.483409 -0.002017 0.001559 -0.001064 df Au 14.593939 15.374388 13.221659 -0.000217 0.000086 -0.000302 df Au 11.697001 17.719232 16.959276 -0.003041 -0.000903 0.001757 df Au 16.435146 12.131753 9.492376 -0.000626 -0.002844 -0.001301 df Au 23.297812 22.435937 13.326932 -0.000073 0.000096 0.000034 df Au 27.861157 20.560113 14.672842 -0.002824 -0.000137 0.002148 df Au 22.294712 27.204489 11.815563 -0.001412 -0.003784 -0.001737 df Au 26.047897 20.092026 9.546349 0.002864 0.001043 -0.001533 df Au 13.598148 20.884230 13.258030 -0.000092 0.000403 -0.000195 df S 9.848990 15.327989 20.368480 -0.000303 -0.000377 -0.000573 df S 28.495759 18.431112 6.067643 0.000268 0.000082 0.000109 df Au 24.098121 16.951357 13.325047 -0.000030 -0.000139 0.000197 df Au 21.847509 19.504309 17.766404 -0.001025 0.001876 -0.000437 df S 24.669556 20.124940 21.305463 -0.000017 -0.000914 -0.000778 df Au 20.166587 21.711954 8.823544 0.001654 -0.001538 0.000110 df S 21.367142 24.302400 5.229064 -0.001490 0.001776 0.001069 df Au 23.445035 13.257187 17.035587 0.001734 -0.002224 0.001684 df S 21.196099 31.332432 10.266768 -0.000255 0.000117 0.000063 df S 20.369794 28.474705 20.416650 -0.000154 -0.000009 -0.000487 df Au 19.780623 13.359457 13.309555 -0.000297 -0.000054 -0.000401 df S 26.445192 12.841042 20.446029 0.000142 -0.000079 -0.000745 df Au 24.427287 11.808285 11.868572 -0.002761 0.003161 -0.001702 df S 28.574300 10.670293 10.387917 0.000454 -0.000120 -0.000035 df S 31.680297 18.619286 16.182724 0.000484 -0.000519 -0.000416 df Au 15.890623 10.314927 14.612411 0.001845 0.002481 0.002393 df S 12.301894 7.942670 16.096295 -0.000852 -0.000038 -0.000436 df S 13.743283 10.907301 6.014409 -0.000205 -0.000360 0.000235 df S 14.526026 27.341519 5.981135 -0.000182 0.000203 0.000016 df Au 17.862164 15.994804 17.756127 0.002745 0.000173 0.000116 df S 16.994071 13.163618 21.249703 -0.001576 -0.000183 -0.000006 df Au 20.755938 16.430948 8.827480 -0.002780 -0.000774 0.000090 df S 22.419708 14.164057 5.208713 0.001013 0.001063 0.000508 df Au 12.980092 25.785525 14.594578 0.001021 -0.002155 0.001847 df Au 9.944765 17.631319 11.800615 0.004156 0.001007 -0.001613 df S 6.890927 14.596088 10.295116 -0.000458 -0.000272 0.000152 df S 12.767521 30.065552 16.112674 0.000463 0.000537 -0.000442 df Au 11.047778 11.653986 18.190243 0.000239 0.000486 -0.000006 df Au 10.317514 12.700254 8.193866 0.000204 0.000042 0.000002 df Au 16.584891 29.277608 18.240900 0.000263 -0.000077 0.000270 df Au 17.812866 29.344236 8.192342 0.000311 -0.000264 0.000245 df Au 29.059581 15.715994 18.294640 -0.000084 -0.000145 0.000192 df Au 28.562762 14.559577 8.243266 -0.000190 0.000038 0.000039 df Au 21.311318 10.328298 7.174986 0.000817 -0.000854 -0.000990 df S 19.975577 6.472829 8.947795 -0.000251 0.000676 0.000560 df Au 20.865000 7.093047 13.262027 -0.000077 -0.000172 0.000131 df Au 19.388338 9.985861 19.264434 0.000127 -0.000207 0.000016 df S 21.896249 6.713824 17.573461 -0.000097 0.000374 -0.000268 df Au 25.280745 25.142472 7.151637 0.001341 -0.001983 -0.001798 df S 29.230866 26.101944 8.964818 -0.000856 0.000825 0.001026 df Au 28.143227 26.487032 13.256729 -0.000001 0.000135 -0.000065 df Au 26.355183 23.742232 19.344931 0.001550 -0.000006 0.001120 df S 27.904921 27.517840 17.575159 -0.000902 -0.000211 -0.000556 df Au 10.266133 21.099206 7.159229 -0.000956 -0.000352 -0.000676 df S 7.580091 24.193977 8.885150 0.000906 -0.000232 0.000481 df Au 7.713468 23.163885 13.208289 -0.000010 0.000256 -0.000094 df Au 10.937116 22.841807 19.250535 -0.000092 -0.001725 0.000388 df S 6.851393 22.456564 17.514744 0.000007 0.000723 -0.000472 df Au 18.891783 18.902528 13.279918 -0.000028 0.000702 0.000303 df C 5.009883 16.053034 7.766474 -0.000036 0.000232 -0.000208 df C 13.419285 7.473138 6.403401 0.000511 -0.000272 -0.000145 df C 6.434485 15.667671 19.820216 -0.000334 0.000211 -0.000151 df C 13.332795 5.825300 18.649109 0.000126 -0.000309 0.000092 df C 5.099332 25.281075 18.512164 0.000009 0.000119 0.000311 df C 4.340360 23.376441 7.936462 -0.000460 0.000102 -0.000123 df C 14.610062 20.172373 2.764332 0.000421 -0.000132 -0.000256 df C 14.818829 20.863072 23.744710 0.000045 -0.000093 0.000253 df C 10.397656 30.257445 18.643699 -0.000521 -0.000093 -0.000088 df C 22.353525 31.270893 19.849788 0.000470 0.000339 -0.000242 df C 23.341967 32.229131 7.688004 0.000204 -0.000125 0.000036 df C 11.739196 29.370297 6.411968 -0.000429 -0.000180 -0.000015 df C 22.136917 21.967931 2.769647 0.000067 -0.000284 -0.000279 df C 30.006260 29.340183 7.985857 -0.000005 0.000171 -0.000295 df C 31.231807 27.778547 18.539050 0.000198 0.000108 0.000136 df C 22.574685 21.415765 23.762449 -0.000261 -0.000043 0.000470 df C 33.015898 20.594922 18.708457 -0.000052 0.000330 -0.000109 df C 27.880020 9.728180 19.879349 0.000192 -0.000332 -0.000121 df C 28.273215 8.274711 7.896692 0.000018 -0.000099 -0.000023 df C 31.637437 19.822091 6.564613 -0.000063 0.000505 0.000086 df C 19.950972 14.556964 2.792276 -0.000216 0.000180 -0.000005 df C 22.256455 4.053995 7.947138 0.000004 -0.000137 0.000023 df C 20.395185 3.736803 18.548392 -0.000040 -0.000119 0.000239 df C 19.115037 14.336531 23.744815 0.000218 -0.000222 0.000042 df H 4.103751 14.541843 6.673146 -0.000085 -0.000008 0.000084 df H 6.189683 17.226087 6.530291 -0.000009 -0.000097 0.000067 df H 3.554416 17.214887 8.678003 0.000036 -0.000001 0.000012 df H 13.072621 6.970320 8.381873 -0.000221 0.000057 -0.000027 df H 15.191946 6.608180 5.768116 -0.000065 0.000130 0.000017 df H 11.841530 6.841682 5.215265 -0.000028 0.000045 0.000003 df H 5.459321 14.263473 20.994438 0.000039 0.000039 0.000080 df H 5.962531 15.387190 17.823924 0.000072 -0.000066 0.000025 df H 5.901385 17.585808 20.398249 0.000046 -0.000069 0.000079 df H 14.128639 4.129429 17.759825 -0.000015 0.000073 -0.000054 df H 11.672148 5.303950 19.776177 0.000020 0.000082 0.000022 df H 14.754039 6.736943 19.850997 -0.000050 0.000017 -0.000004 df H 4.870753 25.191648 20.571213 -0.000064 -0.000088 -0.000057 df H 3.241408 25.218867 17.593029 0.000017 0.000007 -0.000113 df H 6.090196 27.011871 17.976837 -0.000039 -0.000041 -0.000060 df H 3.852193 21.449376 8.498995 0.000068 -0.000044 -0.000049 df H 4.215950 23.571309 5.875501 0.000022 0.000067 0.000018 df H 3.065004 24.730660 8.852397 0.000114 -0.000062 0.000159 df H 13.263275 20.494412 1.220397 -0.000057 0.000097 0.000073 df H 16.223693 19.073847 2.069405 -0.000046 0.000068 0.000116 df H 15.250614 21.983788 3.536039 -0.000170 0.000043 -0.000072 df H 16.760374 20.662570 24.439665 0.000027 -0.000106 -0.000154 df H 14.145337 19.058612 22.983913 -0.000034 0.000028 -0.000066 df H 13.586689 21.498056 25.286359 0.000200 0.000124 0.000075 df H 10.429782 28.560631 19.832803 0.000181 0.000104 0.000101 df H 8.543768 30.475811 17.740229 0.000065 0.000020 -0.000022 df H 10.806557 31.934948 19.793108 0.000050 -0.000060 0.000072 df H 22.354098 31.796370 17.847367 -0.000097 -0.000044 0.000060 df H 24.281465 30.795931 20.442824 -0.000096 0.000003 0.000110 df H 21.610435 32.827393 21.001728 0.000005 -0.000074 0.000068 df H 22.376769 33.621726 6.491935 -0.000074 -0.000090 -0.000095 df H 23.895484 30.581533 6.558937 0.000027 -0.000025 0.000011 df H 25.011066 33.106504 8.552741 -0.000106 0.000239 0.000013 df H 10.096881 28.327132 5.699865 0.000115 0.000085 -0.000131 df H 12.031694 31.098900 5.303626 0.000116 0.000073 0.000141 df H 11.453130 29.840948 8.407754 0.000068 0.000052 0.000010 df H 23.207527 22.922534 1.272545 -0.000087 -0.000006 -0.000019 df H 20.337911 21.278511 2.005650 0.000022 0.000056 0.000025 df H 23.245174 20.397764 3.541087 0.000006 0.000040 0.000048 df H 30.324277 29.324065 5.936847 0.000132 -0.000056 0.000049 df H 31.751126 29.887532 8.963521 -0.000086 0.000015 0.000095 df H 28.488275 30.658125 8.461178 0.000040 -0.000047 0.000028 df H 32.030268 29.438282 17.587616 -0.000095 -0.000100 -0.000098 df H 32.300835 26.087627 18.024983 -0.000051 -0.000012 -0.000015 df H 31.276990 28.059051 20.593364 0.000018 0.000159 -0.000047 df H 21.377173 19.855343 24.414617 -0.000008 0.000018 -0.000083 df H 21.405481 22.959060 23.027282 0.000040 -0.000032 -0.000061 df H 23.752412 22.095365 25.328109 0.000021 0.000012 -0.000074 df H 34.137043 22.082178 17.796474 0.000077 -0.000114 -0.000001 df H 34.256368 19.410927 19.876074 -0.000067 -0.000047 0.000075 df H 31.524382 21.433271 19.878314 0.000027 -0.000077 0.000033 df H 28.300333 9.449835 17.871668 -0.000108 0.000030 0.000013 df H 26.524460 8.292701 20.510684 -0.000019 0.000007 0.000085 df H 29.619554 9.615812 21.001389 -0.000018 0.000040 0.000027 df H 27.991823 6.447465 8.834587 -0.000081 0.000071 0.000051 df H 30.040918 8.235895 6.813274 -0.000002 -0.000004 0.000023 df H 26.674626 8.683717 6.642474 0.000067 0.000004 0.000022 df H 31.549696 21.797143 5.943570 -0.000076 -0.000180 -0.000106 df H 32.994973 18.766642 5.404793 0.000013 -0.000026 0.000005 df H 32.188040 19.746344 8.558785 0.000046 -0.000189 -0.000036 df H 20.277197 13.159920 1.294931 -0.000077 -0.000099 0.000017 df H 20.156442 16.468573 2.019226 0.000068 -0.000069 -0.000057 df H 18.059429 14.304327 3.595469 0.000053 -0.000012 -0.000018 df H 22.143215 3.892049 5.882789 -0.000018 -0.000000 0.000015 df H 21.687816 2.263564 8.825761 -0.000027 0.000016 0.000033 df H 24.181301 4.542406 8.516898 -0.000030 -0.000021 0.000013 df H 20.550650 3.595800 20.611302 0.000095 0.000073 -0.000039 df H 21.442533 2.188226 17.651703 -0.000030 0.000001 -0.000043 df H 18.411268 3.673624 17.976845 0.000067 -0.000004 0.000014 df H 21.021482 14.681075 23.013853 -0.000056 0.000122 -0.000037 df H 19.171657 12.928665 25.266570 -0.000078 0.000059 0.000035 df H 18.291876 16.100784 24.457945 0.000005 0.000093 0.000022 df binding energy -20.8643702Ha -567.74864eV -13092.851kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.4726342Ha Electrostatic = -1.6698410Ha Exchange-correlation = 7.3704512Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3982685Ha ===================== Total DFT-D energy = -18979.0467803Ha Total Energy Binding E Time Iter Ef -18979.046780Ha -20.8643702Ha 12.7m 14 Df binding energy extrapolated to T=0K -20.8643702 Ha -567.74864 eV Evaluating last optimization step: Predicted energy change = -0.422E-04 Ha Actual energy change = -0.565E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.898278 11.218959 9.379873 2 S 7.863508 12.343875 11.266096 3 Au 8.405179 9.817398 4.645655 4 S 6.901480 9.653172 2.748596 5 Au 9.523780 12.883266 7.018795 6 Au 11.375673 13.585864 8.996684 7 Au 7.563363 12.921425 5.018404 8 Au 7.722780 8.135776 6.996600 9 Au 6.189786 9.376614 8.974462 10 Au 8.697105 6.419847 5.023149 11 Au 12.328671 11.872587 7.052309 12 Au 14.743490 10.879943 7.764534 13 Au 11.797854 14.395996 6.252527 14 Au 13.783954 10.632242 5.051710 15 Au 7.195830 11.051459 7.015847 16 S 5.211861 8.111222 10.778535 17 S 15.079306 9.753324 3.210858 18 Au 12.752177 8.970272 7.051311 19 Au 11.561204 10.321236 9.401576 20 S 13.054567 10.649660 11.274366 21 Au 10.671698 11.489471 4.669218 22 S 11.307005 12.860276 2.767102 23 Au 12.406578 7.015401 9.014844 24 S 11.216493 16.580409 5.432940 25 S 10.779231 15.068165 10.804026 26 Au 10.467455 7.069520 7.043113 27 S 13.994193 6.795187 10.819573 28 Au 12.926363 6.248675 6.280578 29 S 15.120868 5.646476 5.497049 30 S 16.764491 9.852902 8.563529 31 Au 8.408955 5.458424 7.732555 32 S 6.509882 4.203080 8.517792 33 S 7.272632 5.771895 3.182688 34 S 7.686842 14.468509 3.165080 35 Au 9.452250 8.464086 9.396138 36 S 8.992875 6.965887 11.244859 37 Au 10.983569 8.694883 4.671301 38 S 11.863999 7.495296 2.756332 39 Au 6.868769 13.645112 7.723118 40 Au 5.262543 9.330092 6.244617 41 S 3.646522 7.723917 5.447941 42 S 6.756281 15.910005 8.526460 43 Au 5.846233 6.167024 9.625862 44 Au 5.459793 6.720685 4.336007 45 Au 8.776346 15.493043 9.652669 46 Au 9.426163 15.528301 4.335201 47 Au 15.377668 8.316546 9.681107 48 Au 15.114763 7.704596 4.362149 49 Au 11.277464 5.465500 3.796839 50 S 10.570620 3.425273 4.734969 51 Au 11.041283 3.753479 7.017962 52 Au 10.259867 5.284290 10.194299 53 S 11.586996 3.552803 9.299475 54 Au 13.377994 13.304823 3.784484 55 S 15.468308 13.812554 4.743977 56 Au 14.892754 14.016334 7.015159 57 Au 13.946562 12.563848 10.236897 58 S 14.766648 14.561814 9.300373 59 Au 5.432604 11.165219 3.788501 60 S 4.011211 12.802901 4.701819 61 Au 4.081791 12.257800 6.989526 62 Au 5.787673 12.087364 10.186945 63 S 3.625601 11.883502 9.268403 64 Au 9.997101 10.002787 7.027430 65 C 2.651116 8.494900 4.109841 66 C 7.101180 3.954614 3.388534 67 C 3.404983 8.290974 10.488407 68 C 7.055411 3.082616 9.868684 69 C 2.698450 13.378169 9.796216 70 C 2.296819 12.370280 4.199795 71 C 7.731312 10.674760 1.462821 72 C 7.841787 11.040262 12.565160 73 C 5.502203 16.011550 9.865821 74 C 11.828976 16.547844 10.504055 75 C 12.352037 17.054922 4.068317 76 C 6.212115 15.542092 3.393067 77 C 11.714352 11.624928 1.465634 78 C 15.878629 15.526156 4.225934 79 C 16.527161 14.699774 9.810443 80 C 11.946009 11.332735 12.574547 81 C 17.471261 10.898363 9.900089 82 C 14.753471 5.147931 10.519699 83 C 14.961541 4.378789 4.178749 84 C 16.741811 10.489399 3.473844 85 C 10.557600 7.703214 1.477609 86 C 11.777609 2.145282 4.205444 87 C 10.792667 1.977431 9.815386 88 C 10.115242 7.586566 12.565215 89 H 2.171612 7.695212 3.531277 90 H 3.275439 9.115653 3.455681 91 H 1.880916 9.109726 4.592202 92 H 6.917733 3.688535 4.435496 93 H 8.039232 3.496898 3.052356 94 H 6.266268 3.620462 2.759799 95 H 2.888948 7.547905 11.109778 96 H 3.155236 8.142550 9.432014 97 H 3.122879 9.306009 10.794289 98 H 7.476554 2.185200 9.398095 99 H 6.176635 2.806729 10.465102 100 H 7.807501 3.565037 10.504695 101 H 2.577492 13.330846 10.885817 102 H 1.715279 13.345250 9.309830 103 H 3.222793 14.294067 9.512933 104 H 2.038493 11.350521 4.497474 105 H 2.230985 12.473400 3.109181 106 H 1.621930 13.086902 4.684487 107 H 7.018623 10.845176 0.645806 108 H 8.585208 10.093445 1.095082 109 H 8.070278 11.633320 1.871191 110 H 8.869208 10.934161 12.932914 111 H 7.485390 10.085383 12.162563 112 H 7.189766 11.376281 13.380965 113 H 5.519203 15.113635 10.495067 114 H 4.521167 16.127104 9.387725 115 H 5.718584 16.899247 10.474062 116 H 11.829279 16.825915 9.444420 117 H 12.849198 16.296505 10.817876 118 H 11.435749 17.371508 11.113636 119 H 11.841276 17.791851 3.435384 120 H 12.644945 16.183050 3.470840 121 H 13.235286 17.519207 4.525916 122 H 5.343039 14.990073 3.016239 123 H 6.366898 16.456829 2.806558 124 H 6.060736 15.791150 4.449192 125 H 12.280895 12.130083 0.673402 126 H 10.762359 11.260103 1.061344 127 H 12.300816 10.794032 1.873863 128 H 16.046916 15.517627 3.141644 129 H 16.801972 15.815801 4.743291 130 H 15.075346 16.223581 4.477463 131 H 16.949688 15.578068 9.306965 132 H 17.092866 13.804978 9.538410 133 H 16.551070 14.848211 10.897539 134 H 11.312313 10.506995 12.919659 135 H 11.327292 12.149411 12.185513 136 H 12.569235 11.692363 13.403058 137 H 18.064545 11.685385 9.417488 138 H 18.127689 10.271820 10.517965 139 H 16.681985 11.341999 10.519151 140 H 14.975891 5.000637 9.457279 141 H 14.036140 4.388308 10.853787 142 H 15.673993 5.088469 11.113456 143 H 14.812635 3.411851 4.675062 144 H 15.896969 4.358248 3.605429 145 H 14.115604 4.595225 3.515046 146 H 16.695380 11.534552 3.145202 147 H 17.460188 9.930879 2.860093 148 H 17.033177 10.449315 4.529114 149 H 10.730231 6.963930 0.685248 150 H 10.666330 8.714794 1.068528 151 H 9.556638 7.569524 1.902640 152 H 11.717685 2.059583 3.113038 153 H 11.476698 1.197826 4.670392 154 H 12.796193 2.403738 4.506948 155 H 10.874936 1.902815 10.907031 156 H 11.346900 1.157959 9.340879 157 H 9.742823 1.943998 9.512937 158 H 11.124089 7.768890 12.178407 159 H 10.145204 6.841555 13.370493 160 H 9.679644 8.520168 12.942587 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.455E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.150215 Norm of Displacement of Cartesian Coordinates: 0.146961 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 29 -18979.0467803 -0.0000565 0.000667 0.027053 Step 29 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.564739E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.666928E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.270534E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.648685Ha -20.4662754Ha 1.52E-02 12.8m 1 Ef -18978.641268Ha -20.4588584Ha 1.19E-02 12.8m 2 Ef -18978.649529Ha -20.4671194Ha 2.46E-03 12.8m 3 Ef -18978.648851Ha -20.4664405Ha 1.17E-03 12.8m 4 Ef -18978.648764Ha -20.4663542Ha 8.32E-04 12.9m 5 Ef -18978.648723Ha -20.4663129Ha 5.43E-04 12.9m 6 Ef -18978.648723Ha -20.4663127Ha 9.01E-05 12.9m 7 Ef -18978.648743Ha -20.4663329Ha 3.85E-05 12.9m 8 Ef -18978.648747Ha -20.4663372Ha 1.80E-05 12.9m 9 Ef -18978.648749Ha -20.4663386Ha 1.08E-05 13.0m 10 Ef -18978.648749Ha -20.4663394Ha 6.49E-06 13.0m 11 Ef -18978.648751Ha -20.4663405Ha 2.23E-06 13.0m 12 Ef -18978.648751Ha -20.4663410Ha 9.82E-07 13.0m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16479Ha -4.484eV Energy of Lowest Unoccupied Molecular Orbital: -0.11385Ha -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 16.819121 21.201717 17.724695 -0.001298 -0.001954 -0.000213 df S 14.862849 23.329336 21.286642 0.000490 0.001976 0.000089 df Au 15.882742 18.549158 8.779993 0.000625 0.001444 0.000061 df S 13.036206 18.239394 5.201233 0.000144 -0.000573 0.000393 df Au 17.994683 24.345457 13.259950 0.000298 -0.000014 0.000094 df Au 21.496186 25.675984 16.995523 0.001093 0.002971 0.001353 df Au 14.289637 24.421664 9.481056 -0.002001 0.001563 -0.001033 df Au 14.593355 15.371443 13.222215 -0.000245 -0.000055 -0.000287 df Au 11.696649 17.719266 16.959315 -0.003093 -0.001042 0.001939 df Au 16.434329 12.131867 9.488723 -0.000764 -0.002895 -0.001599 df Au 23.302625 22.437947 13.324237 0.000086 0.000156 0.000179 df Au 27.866137 20.561458 14.669332 -0.002691 -0.000093 0.002175 df Au 22.291023 27.206954 11.812091 -0.001410 -0.003657 -0.001812 df Au 26.053041 20.090951 9.542273 0.002998 0.000997 -0.001655 df Au 13.595308 20.885408 13.256204 -0.000222 0.000456 -0.000244 df S 9.848284 15.340701 20.375647 -0.000450 -0.000218 -0.000607 df S 28.499264 18.428220 6.062988 0.000434 0.000107 0.000045 df Au 24.101924 16.951376 13.322072 0.000031 -0.000188 0.000201 df Au 21.852562 19.500751 17.765164 -0.000770 0.001844 -0.000258 df S 24.671304 20.121066 21.304808 -0.000218 -0.000777 -0.000657 df Au 20.163527 21.713788 8.822228 0.001637 -0.001377 0.000057 df S 21.361260 24.305118 5.227654 -0.001492 0.001566 0.000877 df Au 23.448659 13.257206 17.033159 0.001762 -0.002144 0.001613 df S 21.192223 31.336671 10.268444 0.000049 0.000277 0.000168 df S 20.376398 28.474887 20.414377 0.000122 0.000163 -0.000498 df Au 19.783749 13.354944 13.307322 -0.000141 -0.000094 -0.000310 df S 26.438903 12.833532 20.452204 0.000020 -0.000237 -0.000588 df Au 24.432177 11.807730 11.867137 -0.002676 0.003118 -0.001766 df S 28.578844 10.671713 10.387543 0.000290 -0.000157 -0.000171 df S 31.675701 18.615002 16.191677 0.000510 -0.000385 -0.000266 df Au 15.889326 10.314636 14.613374 0.001772 0.002454 0.002453 df S 12.300307 7.950223 16.109557 -0.000874 -0.000117 -0.000242 df S 13.747709 10.909182 6.007859 -0.000190 -0.000604 0.000305 df S 14.520637 27.344779 5.976525 -0.000343 0.000255 -0.000151 df Au 17.864021 15.992414 17.752809 0.002675 0.000055 0.000133 df S 17.001237 13.158783 21.245524 -0.001385 -0.000271 -0.000021 df Au 20.758206 16.431054 8.826313 -0.002645 -0.000910 0.000034 df S 22.422461 14.163200 5.210126 0.000799 0.001052 0.000521 df Au 12.976863 25.788034 14.590625 0.001003 -0.002120 0.001777 df Au 9.944035 17.630067 11.799230 0.004108 0.001074 -0.001690 df S 6.895127 14.590933 10.289980 -0.000480 -0.000233 -0.000081 df S 12.767951 30.064900 16.117300 0.000250 0.000476 -0.000200 df Au 11.049344 11.661519 18.203820 0.000287 0.000379 -0.000068 df Au 10.318728 12.695578 8.187797 0.000041 -0.000009 0.000042 df Au 16.588120 29.277887 18.240571 0.000156 -0.000038 0.000172 df Au 17.804918 29.348219 8.194616 0.000260 -0.000297 0.000224 df Au 29.054773 15.709323 18.298708 0.000052 -0.000039 0.000016 df Au 28.571582 14.559268 8.242944 -0.000020 -0.000086 0.000099 df Au 21.314189 10.328724 7.177806 0.000833 -0.000818 -0.000969 df S 19.982605 6.472431 8.951222 -0.000108 0.000634 0.000652 df Au 20.869783 7.092309 13.264834 -0.000116 -0.000200 0.000206 df Au 19.392525 9.977344 19.264022 0.000032 -0.000288 -0.000044 df S 21.896843 6.701844 17.575262 -0.000135 0.000316 -0.000290 df Au 25.273639 25.144275 7.155551 0.001254 -0.001964 -0.001740 df S 29.225221 26.107889 8.966795 -0.000736 0.000994 0.001096 df Au 28.145466 26.491035 13.260066 0.000014 0.000257 -0.000083 df Au 26.357606 23.738708 19.346162 0.001607 -0.000019 0.001152 df S 27.912283 27.513381 17.579657 -0.000685 -0.000268 -0.000597 df Au 10.263757 21.100810 7.164455 -0.000930 -0.000377 -0.000648 df S 7.575952 24.195615 8.888091 0.000717 -0.000278 0.000622 df Au 7.713008 23.169904 13.210433 -0.000049 0.000307 -0.000098 df Au 10.939735 22.850775 19.248075 -0.000082 -0.001560 0.000394 df S 6.852899 22.465009 17.516052 -0.000025 0.000819 -0.000561 df Au 18.892942 18.900902 13.278190 -0.000081 0.000617 0.000203 df C 5.016093 16.046976 7.761885 0.000171 0.000081 0.000124 df C 13.425891 7.477221 6.395085 0.000493 0.000311 -0.000091 df C 6.434617 15.676967 19.825087 -0.000179 0.000313 -0.000138 df C 13.335231 5.829954 18.656718 0.000248 -0.000319 -0.000178 df C 5.107213 25.293401 18.509050 0.000205 -0.000167 0.000261 df C 4.338166 23.371631 7.942614 -0.000192 -0.000139 -0.000114 df C 14.602502 20.160447 2.763946 0.000347 -0.000246 -0.000307 df C 14.816025 20.866452 23.740623 0.000039 0.000036 0.000158 df C 10.402093 30.260379 18.649809 -0.000414 -0.000090 -0.000321 df C 22.359822 31.269830 19.850171 0.000413 0.000091 -0.000196 df C 23.331942 32.232042 7.685048 0.000115 -0.000106 0.000181 df C 11.730297 29.368693 6.404683 -0.000499 -0.000329 -0.000048 df C 22.132913 21.975787 2.766124 -0.000028 -0.000099 -0.000101 df C 29.992785 29.347383 7.990288 -0.000161 -0.000079 -0.000338 df C 31.237826 27.767211 18.544813 -0.000041 -0.000013 0.000181 df C 22.579274 21.409118 23.763239 -0.000167 -0.000345 0.000294 df C 33.006230 20.589326 18.719359 -0.000253 0.000296 -0.000297 df C 27.874395 9.720360 19.888302 0.000306 -0.000362 0.000013 df C 28.278287 8.281979 7.892877 0.000099 0.000176 0.000212 df C 31.637004 19.821450 6.563633 -0.000575 0.000236 0.000159 df C 19.959539 14.552067 2.788334 0.000019 0.000218 -0.000112 df C 22.267148 4.058081 7.950960 -0.000124 -0.000005 -0.000065 df C 20.382219 3.727286 18.534724 0.000011 0.000006 0.000046 df C 19.115959 14.338366 23.742935 0.000283 -0.000121 0.000215 df H 4.112638 14.536541 6.664867 -0.000091 -0.000016 0.000001 df H 6.194717 17.223110 6.527141 -0.000015 -0.000081 0.000006 df H 3.557864 17.206501 8.672055 0.000038 0.000001 -0.000002 df H 13.076371 6.972329 8.372552 -0.000211 0.000022 -0.000036 df H 15.199150 6.610824 5.762556 -0.000057 0.000023 0.000016 df H 11.850711 6.843946 5.204296 -0.000008 0.000006 -0.000031 df H 5.459826 14.275278 21.002747 0.000037 0.000016 0.000064 df H 5.962984 15.388947 17.829734 0.000058 -0.000124 0.000035 df H 5.899134 17.596347 20.396758 0.000028 -0.000084 0.000076 df H 14.131637 4.136116 17.764565 -0.000051 0.000087 -0.000043 df H 11.675691 5.305292 19.784226 0.000005 0.000092 0.000060 df H 14.755246 6.740918 19.860681 -0.000119 0.000049 0.000066 df H 4.874275 25.207290 20.567849 -0.000091 -0.000035 -0.000045 df H 3.250369 25.237515 17.587182 0.000006 0.000074 -0.000129 df H 6.103437 27.021305 17.974417 -0.000050 -0.000023 -0.000062 df H 3.848865 21.449061 8.518455 0.000060 0.000046 0.000017 df H 4.213831 23.554541 5.880566 -0.000003 0.000180 0.000040 df H 3.062108 24.732763 8.847770 0.000069 0.000008 0.000104 df H 13.257244 20.467358 1.215806 -0.000053 0.000040 0.000117 df H 16.222117 19.064559 2.078999 -0.000009 0.000123 0.000157 df H 15.235438 21.978624 3.526120 -0.000183 0.000043 -0.000068 df H 16.756429 20.663632 24.438133 0.000021 -0.000120 -0.000171 df H 14.141796 19.062658 22.978941 -0.000039 0.000047 -0.000059 df H 13.582194 21.501670 25.280820 0.000183 0.000100 0.000071 df H 10.423461 28.558708 19.832395 0.000164 0.000092 0.000138 df H 8.549021 30.496266 17.749380 0.000084 0.000045 -0.000000 df H 10.823246 31.930236 19.805821 0.000058 -0.000081 0.000073 df H 22.356710 31.801075 17.849326 -0.000128 -0.000012 0.000087 df H 24.288884 30.793468 20.438476 -0.000105 0.000029 0.000111 df H 21.619650 32.824307 21.006822 -0.000003 -0.000070 0.000062 df H 22.363301 33.621652 6.488210 -0.000099 -0.000121 -0.000140 df H 23.885515 30.583861 6.556729 0.000059 -0.000020 -0.000010 df H 25.002159 33.111602 8.545188 -0.000101 0.000180 -0.000003 df H 10.089753 28.321871 5.694188 0.000146 0.000110 -0.000127 df H 12.019989 31.096355 5.294032 0.000124 0.000095 0.000148 df H 11.443953 29.842465 8.399762 0.000098 0.000097 0.000020 df H 23.203806 22.932385 1.270354 -0.000099 -0.000031 -0.000057 df H 20.335181 21.286468 1.998896 0.000049 0.000072 -0.000023 df H 23.241997 20.405009 3.535332 0.000041 0.000057 0.000057 df H 30.314724 29.334969 5.941876 0.000194 -0.000013 0.000066 df H 31.734383 29.899691 8.971243 -0.000085 0.000066 0.000126 df H 28.471023 30.661033 8.465291 0.000064 -0.000058 0.000075 df H 32.041374 29.424926 17.593702 -0.000046 -0.000088 -0.000107 df H 32.304005 26.074339 18.031523 -0.000060 0.000007 -0.000045 df H 31.282581 28.049098 20.598928 0.000018 0.000215 -0.000062 df H 21.379713 19.850212 24.414871 -0.000001 0.000053 -0.000061 df H 21.412413 22.956366 23.032329 0.000091 0.000036 -0.000018 df H 23.758864 22.085856 25.328815 0.000027 0.000068 -0.000104 df H 34.134002 22.073016 17.809530 0.000109 -0.000130 -0.000017 df H 34.241050 19.404136 19.892246 -0.000041 -0.000062 0.000120 df H 31.513435 21.431662 19.884730 0.000058 -0.000101 0.000068 df H 28.292636 9.440247 17.880399 -0.000159 0.000016 -0.000002 df H 26.519168 8.285070 20.520966 -0.000067 -0.000005 0.000029 df H 29.614936 9.610321 21.008761 -0.000020 0.000087 -0.000005 df H 28.002633 6.451687 8.826825 -0.000114 0.000078 0.000046 df H 30.042739 8.248968 6.803935 -0.000025 0.000003 -0.000036 df H 26.675739 8.688729 6.642803 0.000052 -0.000046 -0.000009 df H 31.550233 21.797770 5.945508 0.000018 -0.000126 -0.000112 df H 32.998060 18.770451 5.403307 0.000094 -0.000009 -0.000042 df H 32.187862 19.744370 8.557788 0.000089 -0.000155 -0.000025 df H 20.294032 13.157163 1.290999 -0.000111 -0.000148 0.000112 df H 20.158931 16.465851 2.019251 0.000011 -0.000035 -0.000002 df H 18.066811 14.290805 3.586290 0.000040 -0.000064 -0.000033 df H 22.148641 3.889283 5.887505 -0.000025 -0.000010 0.000040 df H 21.708273 2.267998 8.836951 0.000034 -0.000021 0.000084 df H 24.192294 4.553946 8.513749 -0.000023 -0.000028 0.000039 df H 20.528322 3.578315 20.597908 0.000060 0.000042 -0.000014 df H 21.426975 2.177047 17.637678 -0.000034 -0.000047 -0.000018 df H 18.400220 3.673168 17.956090 0.000079 0.000016 0.000048 df H 21.024440 14.678606 23.015726 -0.000113 0.000128 -0.000072 df H 19.165335 12.936438 25.270048 -0.000127 0.000082 0.000014 df H 18.291360 16.105833 24.445372 -0.000014 0.000024 -0.000033 df binding energy -20.8644327Ha -567.75034eV -13092.891kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.4560263Ha Electrostatic = -1.6871729Ha Exchange-correlation = 7.3709360Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3980917Ha ===================== Total DFT-D energy = -18979.0468427Ha Total Energy Binding E Time Iter Ef -18979.046843Ha -20.8644327Ha 13.1m 14 Df binding energy extrapolated to T=0K -20.8644327 Ha -567.75034 eV Evaluating last optimization step: Predicted energy change = -0.455E-04 Ha Actual energy change = -0.625E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.900295 11.219466 9.379504 2 S 7.865081 12.345353 11.264406 3 Au 8.404785 9.815792 4.646172 4 S 6.898463 9.651871 2.752374 5 Au 9.522376 12.883061 7.016863 6 Au 11.375292 13.587146 8.993643 7 Au 7.561750 12.923388 5.017159 8 Au 7.722471 8.134217 6.996895 9 Au 6.189600 9.376632 8.974483 10 Au 8.696672 6.419908 5.021216 11 Au 12.331218 11.873650 7.050883 12 Au 14.746125 10.880655 7.762676 13 Au 11.795902 14.397300 6.250689 14 Au 13.786675 10.631673 5.049553 15 Au 7.194327 11.052082 7.014881 16 S 5.211487 8.117949 10.782328 17 S 15.081161 9.751794 3.208395 18 Au 12.754189 8.970282 7.049737 19 Au 11.563878 10.319353 9.400920 20 S 13.055492 10.647609 11.274019 21 Au 10.670079 11.490442 4.668522 22 S 11.303892 12.861715 2.766356 23 Au 12.408496 7.015411 9.013559 24 S 11.214441 16.582652 5.433826 25 S 10.782726 15.068261 10.802823 26 Au 10.469109 7.067132 7.041932 27 S 13.990865 6.791213 10.822840 28 Au 12.928951 6.248382 6.279819 29 S 15.123273 5.647227 5.496851 30 S 16.762059 9.850635 8.568266 31 Au 8.408269 5.458270 7.733064 32 S 6.509042 4.207077 8.524811 33 S 7.274974 5.772891 3.179222 34 S 7.683990 14.470234 3.162641 35 Au 9.453233 8.462821 9.394382 36 S 8.996667 6.963328 11.242647 37 Au 10.984769 8.694939 4.670683 38 S 11.865455 7.494843 2.757080 39 Au 6.867060 13.646440 7.721026 40 Au 5.262157 9.329430 6.243884 41 S 3.648744 7.721189 5.445223 42 S 6.756509 15.909660 8.528908 43 Au 5.847061 6.171010 9.633047 44 Au 5.460436 6.718211 4.332796 45 Au 8.778055 15.493191 9.652495 46 Au 9.421957 15.530408 4.336404 47 Au 15.375124 8.313016 9.683259 48 Au 15.119430 7.704433 4.361978 49 Au 11.278983 5.465725 3.798331 50 S 10.574339 3.425063 4.736783 51 Au 11.043813 3.753088 7.019448 52 Au 10.262083 5.279783 10.194081 53 S 11.587310 3.546463 9.300428 54 Au 13.374234 13.305777 3.786555 55 S 15.465321 13.815700 4.745023 56 Au 14.893939 14.018452 7.016925 57 Au 13.947845 12.561983 10.237548 58 S 14.770544 14.559454 9.302754 59 Au 5.431346 11.166068 3.791266 60 S 4.009021 12.803768 4.703375 61 Au 4.081548 12.260985 6.990660 62 Au 5.789059 12.092109 10.185643 63 S 3.626398 11.887971 9.269096 64 Au 9.997714 10.001926 7.026516 65 C 2.654402 8.491694 4.107412 66 C 7.104675 3.956775 3.384133 67 C 3.405052 8.295894 10.490984 68 C 7.056700 3.085079 9.872710 69 C 2.702621 13.384691 9.794568 70 C 2.295658 12.367735 4.203050 71 C 7.727311 10.668449 1.462617 72 C 7.840303 11.042051 12.562996 73 C 5.504550 16.013103 9.869054 74 C 11.832308 16.547282 10.504258 75 C 12.346732 17.056462 4.066752 76 C 6.207406 15.541243 3.389212 77 C 11.712233 11.629086 1.463770 78 C 15.871498 15.529966 4.228278 79 C 16.530345 14.693775 9.813492 80 C 11.948437 11.329218 12.574965 81 C 17.466145 10.895402 9.905858 82 C 14.750495 5.143793 10.524436 83 C 14.964225 4.382635 4.176731 84 C 16.741582 10.489059 3.473325 85 C 10.562133 7.700622 1.475523 86 C 11.783267 2.147444 4.207467 87 C 10.785806 1.972395 9.808154 88 C 10.115730 7.587537 12.564220 89 H 2.176314 7.692406 3.526896 90 H 3.278103 9.114077 3.454014 91 H 1.882740 9.105288 4.589054 92 H 6.919718 3.689597 4.430563 93 H 8.043044 3.498297 3.049414 94 H 6.271126 3.621660 2.753995 95 H 2.889215 7.554152 11.114175 96 H 3.155475 8.143480 9.435089 97 H 3.121687 9.311586 10.793500 98 H 7.478140 2.188738 9.400603 99 H 6.178510 2.807439 10.469362 100 H 7.808140 3.567140 10.509820 101 H 2.579355 13.339123 10.884037 102 H 1.720021 13.355118 9.306736 103 H 3.229800 14.299059 9.511652 104 H 2.036732 11.350355 4.507772 105 H 2.229863 12.464527 3.111861 106 H 1.620398 13.088014 4.682038 107 H 7.015431 10.830860 0.643377 108 H 8.584375 10.088530 1.100159 109 H 8.062247 11.630587 1.865942 110 H 8.867120 10.934723 12.932103 111 H 7.483516 10.087524 12.159932 112 H 7.187388 11.378194 13.378034 113 H 5.515858 15.112618 10.494852 114 H 4.523947 16.137929 9.392567 115 H 5.727415 16.896753 10.480789 116 H 11.830661 16.828404 9.445457 117 H 12.853124 16.295201 10.815576 118 H 11.440626 17.369875 11.116331 119 H 11.834149 17.791812 3.433413 120 H 12.639670 16.184282 3.469671 121 H 13.230573 17.521905 4.521919 122 H 5.339267 14.987289 3.013235 123 H 6.360704 16.455483 2.801481 124 H 6.055879 15.791953 4.444963 125 H 12.278925 12.135295 0.672242 126 H 10.760915 11.264314 1.057770 127 H 12.299135 10.797866 1.870817 128 H 16.041861 15.523397 3.144306 129 H 16.793112 15.822235 4.747377 130 H 15.066217 16.225120 4.479639 131 H 16.955565 15.571000 9.310186 132 H 17.094543 13.797946 9.541871 133 H 16.554029 14.842944 10.900483 134 H 11.313657 10.504280 12.919793 135 H 11.330961 12.147986 12.188184 136 H 12.572649 11.687332 13.403431 137 H 18.062936 11.680537 9.424397 138 H 18.119583 10.268226 10.526523 139 H 16.676192 11.341147 10.522546 140 H 14.971818 4.995564 9.461900 141 H 14.033340 4.384270 10.859227 142 H 15.671549 5.085563 11.117358 143 H 14.818355 3.414086 4.670955 144 H 15.897933 4.365166 3.600487 145 H 14.116193 4.597877 3.515220 146 H 16.695664 11.534883 3.146228 147 H 17.461821 9.932895 2.859307 148 H 17.033083 10.448271 4.528586 149 H 10.739139 6.962471 0.683168 150 H 10.667647 8.713353 1.068542 151 H 9.560544 7.562368 1.897783 152 H 11.720556 2.058120 3.115533 153 H 11.487523 1.200173 4.676313 154 H 12.802011 2.409845 4.505282 155 H 10.863120 1.893563 10.899943 156 H 11.338667 1.152044 9.333457 157 H 9.736977 1.943757 9.501954 158 H 11.125655 7.767584 12.179398 159 H 10.141858 6.845668 13.372334 160 H 9.679371 8.522840 12.935934 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.486E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.163196 Norm of Displacement of Cartesian Coordinates: 0.159591 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 30 -18979.0468427 -0.0000625 0.000497 0.024808 Step 30 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.624553E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.497499E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.248082E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.648853Ha -20.4664431Ha 1.52E-02 13.2m 1 Ef -18978.641472Ha -20.4590622Ha 1.19E-02 13.2m 2 Ef -18978.649721Ha -20.4673109Ha 2.45E-03 13.2m 3 Ef -18978.649053Ha -20.4666429Ha 1.17E-03 13.3m 4 Ef -18978.648967Ha -20.4665567Ha 8.30E-04 13.3m 5 Ef -18978.648927Ha -20.4665166Ha 5.46E-04 13.3m 6 Ef -18978.648927Ha -20.4665169Ha 9.01E-05 13.3m 7 Ef -18978.648947Ha -20.4665370Ha 3.86E-05 13.3m 8 Ef -18978.648951Ha -20.4665413Ha 1.82E-05 13.4m 9 Ef -18978.648953Ha -20.4665427Ha 1.09E-05 13.4m 10 Ef -18978.648954Ha -20.4665435Ha 6.56E-06 13.4m 11 Ef -18978.648955Ha -20.4665446Ha 2.29E-06 13.4m 12 Ef -18978.648955Ha -20.4665450Ha 1.02E-06 13.4m 13 Ef -18978.648955Ha -20.4665451Ha 6.14E-07 13.5m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16487Ha -4.486eV Energy of Lowest Unoccupied Molecular Orbital: -0.11390Ha -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 16.822727 21.202136 17.723750 -0.001467 -0.001718 -0.000007 df S 14.867426 23.329314 21.283712 0.000476 0.001833 0.000050 df Au 15.882076 18.546875 8.780206 0.000425 0.001449 -0.000053 df S 13.030519 18.239154 5.208415 0.000298 -0.000469 0.000420 df Au 17.991856 24.344579 13.255696 0.000174 0.000062 -0.000008 df Au 21.494314 25.677595 16.990933 0.001035 0.003061 0.001327 df Au 14.288317 24.425286 9.476640 -0.001955 0.001589 -0.001038 df Au 14.593306 15.368459 13.223444 -0.000261 -0.000207 -0.000215 df Au 11.698064 17.720881 16.960386 -0.003128 -0.001118 0.002119 df Au 16.433567 12.131779 9.485029 -0.000921 -0.002976 -0.001879 df Au 23.306427 22.439538 13.321515 0.000290 0.000169 0.000286 df Au 27.869247 20.561984 14.664459 -0.002619 -0.000108 0.002131 df Au 22.285508 27.209116 11.810130 -0.001461 -0.003581 -0.001850 df Au 26.056863 20.089476 9.538519 0.003095 0.000947 -0.001720 df Au 13.593855 20.886645 13.253723 -0.000344 0.000501 -0.000264 df S 9.849953 15.356131 20.386138 -0.000603 -0.000004 -0.000562 df S 28.501599 18.426829 6.057753 0.000477 0.000121 -0.000002 df Au 24.105587 16.950585 13.319515 0.000130 -0.000179 0.000188 df Au 21.857661 19.496365 17.764113 -0.000452 0.001840 -0.000029 df S 24.671105 20.115824 21.304919 -0.000470 -0.000717 -0.000541 df Au 20.160852 21.715889 8.820663 0.001651 -0.001164 -0.000025 df S 21.355385 24.307498 5.226172 -0.001522 0.001370 0.000663 df Au 23.452862 13.256037 17.032030 0.001763 -0.002107 0.001564 df S 21.186051 31.341263 10.273082 0.000364 0.000419 0.000299 df S 20.379834 28.473754 20.413860 0.000418 0.000316 -0.000414 df Au 19.787692 13.349850 13.305233 -0.000019 -0.000175 -0.000198 df S 26.432402 12.824451 20.461272 -0.000074 -0.000451 -0.000362 df Au 24.437379 11.806173 11.866677 -0.002584 0.003085 -0.001819 df S 28.583082 10.674595 10.386611 0.000096 -0.000099 -0.000200 df S 31.667345 18.609254 16.199814 0.000399 -0.000208 -0.000183 df Au 15.888956 10.314840 14.613102 0.001697 0.002472 0.002477 df S 12.299684 7.961429 16.123284 -0.000820 -0.000144 -0.000119 df S 13.752765 10.910521 6.000611 -0.000120 -0.000703 0.000333 df S 14.517661 27.347364 5.969483 -0.000507 0.000282 -0.000299 df Au 17.865017 15.989293 17.748500 0.002568 -0.000154 0.000181 df S 17.007399 13.155744 21.240481 -0.001201 -0.000290 -0.000088 df Au 20.761339 16.430719 8.824687 -0.002445 -0.001100 -0.000060 df S 22.426907 14.160799 5.212780 0.000577 0.001086 0.000538 df Au 12.975646 25.789878 14.585309 0.001069 -0.002079 0.001706 df Au 9.944619 17.629681 11.799021 0.004087 0.001100 -0.001741 df S 6.902490 14.586406 10.285831 -0.000396 -0.000177 -0.000277 df S 12.768650 30.063253 16.118488 0.000046 0.000302 0.000009 df Au 11.052919 11.671808 18.219486 0.000330 0.000194 -0.000121 df Au 10.321894 12.692039 8.181308 -0.000148 -0.000070 0.000080 df Au 16.590391 29.277483 18.237912 0.000001 0.000066 0.000032 df Au 17.797303 29.351816 8.196206 0.000167 -0.000342 0.000166 df Au 29.048138 15.701701 18.304472 0.000222 0.000063 -0.000147 df Au 28.579715 14.560451 8.241814 0.000165 -0.000208 0.000120 df Au 21.316894 10.327512 7.181093 0.000895 -0.000791 -0.000954 df S 19.987265 6.469901 8.953627 -0.000074 0.000513 0.000706 df Au 20.872955 7.092125 13.266917 -0.000159 -0.000170 0.000237 df Au 19.396558 9.971402 19.262304 -0.000055 -0.000241 -0.000103 df S 21.896693 6.690082 17.577367 -0.000120 0.000170 -0.000236 df Au 25.266449 25.145079 7.160266 0.001167 -0.001991 -0.001667 df S 29.220326 26.114517 8.967457 -0.000564 0.001147 0.001076 df Au 28.147629 26.494549 13.262615 0.000009 0.000355 -0.000087 df Au 26.359289 23.732404 19.346000 0.001684 -0.000079 0.001192 df S 27.918334 27.507585 17.583949 -0.000525 -0.000247 -0.000599 df Au 10.260624 21.105123 7.169515 -0.000939 -0.000420 -0.000662 df S 7.569981 24.200804 8.890226 0.000468 -0.000190 0.000686 df Au 7.711506 23.178568 13.212837 -0.000074 0.000336 -0.000063 df Au 10.944722 22.858932 19.244329 -0.000021 -0.001460 0.000391 df S 6.855430 22.474914 17.518699 -0.000051 0.000875 -0.000534 df Au 18.894274 18.898662 13.276143 -0.000151 0.000527 0.000126 df C 5.023645 16.038906 7.757726 0.000328 -0.000128 0.000433 df C 13.429092 7.480845 6.390839 0.000275 0.000837 -0.000013 df C 6.437276 15.685808 19.831628 0.000060 0.000278 -0.000059 df C 13.336568 5.839718 18.666732 0.000261 -0.000182 -0.000386 df C 5.118113 25.307750 18.510051 0.000317 -0.000404 0.000083 df C 4.336360 23.364594 7.946349 0.000171 -0.000329 -0.000032 df C 14.595704 20.151762 2.765312 0.000104 -0.000240 -0.000227 df C 14.809533 20.865109 23.734872 0.000060 0.000146 -0.000033 df C 10.409437 30.264089 18.654755 -0.000109 -0.000080 -0.000433 df C 22.361529 31.267385 19.849151 0.000155 -0.000214 -0.000057 df C 23.319870 32.238219 7.686130 -0.000063 -0.000032 0.000219 df C 11.724910 29.367651 6.394592 -0.000336 -0.000315 -0.000050 df C 22.129557 21.981302 2.764899 -0.000122 0.000117 0.000143 df C 29.976465 29.355968 7.992753 -0.000223 -0.000310 -0.000234 df C 31.242290 27.751121 18.552416 -0.000270 -0.000127 0.000116 df C 22.581506 21.406105 23.761581 0.000005 -0.000524 -0.000020 df C 32.996359 20.579809 18.729840 -0.000353 0.000105 -0.000361 df C 27.870522 9.713125 19.896866 0.000304 -0.000249 0.000160 df C 28.284476 8.292687 7.885496 0.000146 0.000404 0.000409 df C 31.637344 19.820040 6.561421 -0.000887 -0.000179 0.000151 df C 19.971327 14.546533 2.784440 0.000260 0.000140 -0.000195 df C 22.278490 4.062857 7.953557 -0.000207 0.000137 -0.000125 df C 20.367567 3.718862 18.521993 0.000081 0.000105 -0.000162 df C 19.116878 14.340166 23.739804 0.000229 0.000045 0.000309 df H 4.125209 14.527734 6.657335 -0.000068 -0.000012 -0.000073 df H 6.199747 17.219358 6.524176 -0.000014 -0.000044 -0.000076 df H 3.561102 17.194674 8.665963 0.000031 0.000026 -0.000018 df H 13.079128 6.976580 8.368419 -0.000133 -0.000029 -0.000033 df H 15.201934 6.610611 5.760980 -0.000008 -0.000102 0.000031 df H 11.855167 6.845488 5.199377 0.000030 -0.000050 -0.000073 df H 5.462696 14.286048 21.011857 0.000015 -0.000015 0.000023 df H 5.966912 15.390498 17.836916 0.000011 -0.000143 0.000030 df H 5.897283 17.606370 20.395587 -0.000000 -0.000053 0.000030 df H 14.133630 4.146716 17.773646 -0.000060 0.000064 -0.000012 df H 11.677532 5.312281 19.793963 -0.000007 0.000055 0.000072 df H 14.755895 6.749745 19.872366 -0.000137 0.000057 0.000109 df H 4.884369 25.224019 20.569057 -0.000098 0.000023 -0.000010 df H 3.260830 25.258831 17.588822 -0.000001 0.000117 -0.000095 df H 6.120002 27.032637 17.976291 -0.000024 0.000008 -0.000012 df H 3.848057 21.446564 8.537239 0.000037 0.000106 0.000051 df H 4.213817 23.531370 5.882771 -0.000044 0.000260 0.000039 df H 3.055451 24.731423 8.836429 -0.000012 0.000073 0.000013 df H 13.253434 20.445172 1.212078 -0.000012 -0.000065 0.000087 df H 16.220404 19.057329 2.089464 0.000055 0.000132 0.000149 df H 15.223470 21.975189 3.519419 -0.000131 0.000033 -0.000033 df H 16.746786 20.660256 24.440670 0.000020 -0.000131 -0.000155 df H 14.136433 19.062114 22.970351 -0.000082 0.000052 -0.000008 df H 13.569254 21.499127 25.270438 0.000139 0.000055 0.000072 df H 10.419151 28.557471 19.830527 0.000074 0.000040 0.000119 df H 8.556439 30.517203 17.758787 0.000067 0.000065 0.000026 df H 10.843633 31.926984 19.815903 0.000036 -0.000052 0.000036 df H 22.355245 31.801903 17.849047 -0.000103 0.000031 0.000073 df H 24.292457 30.790891 20.431855 -0.000060 0.000036 0.000056 df H 21.624634 32.821772 21.008153 -0.000009 -0.000032 0.000029 df H 22.349544 33.628484 6.491529 -0.000094 -0.000139 -0.000151 df H 23.871892 30.590775 6.555959 0.000109 -0.000013 0.000010 df H 24.992626 33.115883 8.543112 -0.000075 0.000085 -0.000020 df H 10.085244 28.316048 5.688685 0.000114 0.000095 -0.000095 df H 12.010113 31.092785 5.278896 0.000086 0.000096 0.000118 df H 11.438448 29.845670 8.388678 0.000066 0.000075 0.000019 df H 23.202427 22.938646 1.270836 -0.000076 -0.000038 -0.000075 df H 20.333343 21.291692 1.993967 0.000046 0.000044 -0.000055 df H 23.238337 20.409705 3.533074 0.000062 0.000048 0.000034 df H 30.298100 29.346684 5.944179 0.000195 0.000025 0.000052 df H 31.716413 29.914601 8.973264 -0.000073 0.000106 0.000129 df H 28.450398 30.664500 8.468350 0.000038 -0.000041 0.000052 df H 32.053513 29.408358 17.606345 0.000036 -0.000054 -0.000096 df H 32.305243 26.056447 18.038620 -0.000048 0.000020 -0.000019 df H 31.284685 28.029657 20.607119 -0.000007 0.000221 -0.000056 df H 21.378595 19.850034 24.413852 0.000005 0.000065 -0.000016 df H 21.417712 22.956904 23.032914 0.000108 0.000105 0.000037 df H 23.761868 22.080313 25.327850 0.000018 0.000093 -0.000082 df H 34.129262 22.061174 17.822230 0.000114 -0.000101 -0.000023 df H 34.226892 19.392560 19.905296 -0.000008 -0.000048 0.000127 df H 31.503341 21.426227 19.892105 0.000058 -0.000061 0.000060 df H 28.288362 9.433351 17.888721 -0.000156 -0.000015 -0.000023 df H 26.517096 8.275881 20.528829 -0.000077 -0.000015 -0.000036 df H 29.612084 9.604636 21.015766 -0.000004 0.000103 -0.000058 df H 28.017005 6.457318 8.812309 -0.000111 0.000052 0.000002 df H 30.045800 8.268795 6.791171 -0.000032 -0.000003 -0.000077 df H 26.677487 8.697884 6.640326 0.000015 -0.000070 -0.000056 df H 31.552647 21.798411 5.947970 0.000112 0.000000 -0.000060 df H 33.000477 18.772832 5.399882 0.000134 0.000025 -0.000083 df H 32.188044 19.741478 8.555678 0.000100 -0.000049 -0.000002 df H 20.315784 13.156009 1.285482 -0.000116 -0.000152 0.000175 df H 20.164881 16.463219 2.021138 -0.000040 0.000006 0.000046 df H 18.076795 14.276537 3.575690 -0.000001 -0.000066 -0.000023 df H 22.155118 3.887771 5.890915 -0.000036 -0.000027 0.000053 df H 21.731143 2.272211 8.845880 0.000076 -0.000046 0.000111 df H 24.203315 4.568356 8.509422 -0.000007 -0.000024 0.000048 df H 20.503514 3.562273 20.585525 0.000008 -0.000005 0.000031 df H 21.410436 2.166996 17.625488 -0.000015 -0.000063 0.000022 df H 18.387594 3.673520 17.935809 0.000057 0.000037 0.000085 df H 21.028019 14.674021 23.016798 -0.000118 0.000076 -0.000074 df H 19.159212 12.943084 25.271334 -0.000129 0.000082 -0.000010 df H 18.292832 16.111082 24.433038 -0.000020 -0.000049 -0.000080 df binding energy -20.8645033Ha -567.75226eV -13092.935kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.4521316Ha Electrostatic = -1.6919176Ha Exchange-correlation = 7.3715817Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3979581Ha ===================== Total DFT-D energy = -18979.0469133Ha Total Energy Binding E Time Iter Ef -18979.046913Ha -20.8645033Ha 13.6m 15 Df binding energy extrapolated to T=0K -20.8645033 Ha -567.75226 eV Evaluating last optimization step: Predicted energy change = -0.486E-04 Ha Actual energy change = -0.706E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.902204 11.219687 9.379004 2 S 7.867503 12.345341 11.262855 3 Au 8.404433 9.814583 4.646285 4 S 6.895454 9.651745 2.756175 5 Au 9.520880 12.882597 7.014612 6 Au 11.374301 13.587998 8.991215 7 Au 7.561052 12.925305 5.014822 8 Au 7.722445 8.132638 6.997545 9 Au 6.190349 9.377486 8.975050 10 Au 8.696269 6.419861 5.019261 11 Au 12.333230 11.874492 7.049442 12 Au 14.747770 10.880934 7.760097 13 Au 11.792983 14.398444 6.249652 14 Au 13.788698 10.630893 5.047567 15 Au 7.193559 11.052737 7.013568 16 S 5.212371 8.126115 10.787880 17 S 15.082397 9.751058 3.205625 18 Au 12.756127 8.969863 7.048384 19 Au 11.566576 10.317032 9.400364 20 S 13.055386 10.644836 11.274078 21 Au 10.668664 11.491554 4.667694 22 S 11.300783 12.862974 2.765571 23 Au 12.410720 7.014793 9.012962 24 S 11.211176 16.585082 5.436281 25 S 10.784544 15.067662 10.802550 26 Au 10.471196 7.064436 7.040826 27 S 13.987425 6.786407 10.827639 28 Au 12.931704 6.247558 6.279575 29 S 15.125515 5.648752 5.496358 30 S 16.757637 9.847593 8.572572 31 Au 8.408073 5.458378 7.732921 32 S 6.508712 4.213007 8.532074 33 S 7.277650 5.773599 3.175386 34 S 7.682415 14.471602 3.158914 35 Au 9.453760 8.461169 9.392102 36 S 8.999928 6.961720 11.239978 37 Au 10.986427 8.694762 4.669823 38 S 11.867808 7.493572 2.758484 39 Au 6.866416 13.647416 7.718213 40 Au 5.262466 9.329225 6.243773 41 S 3.652640 7.718794 5.443027 42 S 6.756878 15.908789 8.529537 43 Au 5.848953 6.176455 9.641337 44 Au 5.462111 6.716338 4.329362 45 Au 8.779257 15.492977 9.651087 46 Au 9.417927 15.532312 4.337245 47 Au 15.371613 8.308983 9.686309 48 Au 15.123734 7.705059 4.361380 49 Au 11.280414 5.465084 3.800071 50 S 10.576805 3.423724 4.738055 51 Au 11.045492 3.752991 7.020550 52 Au 10.264216 5.276639 10.193172 53 S 11.587231 3.540239 9.301542 54 Au 13.370429 13.306203 3.789050 55 S 15.462731 13.819207 4.745374 56 Au 14.895084 14.020312 7.018274 57 Au 13.948735 12.558647 10.237463 58 S 14.773746 14.556387 9.305025 59 Au 5.429688 11.168350 3.793944 60 S 4.005861 12.806514 4.704505 61 Au 4.080753 12.265570 6.991932 62 Au 5.791697 12.096426 10.183660 63 S 3.627737 11.893212 9.270496 64 Au 9.998419 10.000741 7.025433 65 C 2.658399 8.487424 4.105212 66 C 7.106370 3.958693 3.381886 67 C 3.406460 8.300572 10.494446 68 C 7.057408 3.090246 9.878009 69 C 2.708389 13.392284 9.795097 70 C 2.294703 12.364011 4.205027 71 C 7.723714 10.663853 1.463340 72 C 7.836868 11.041340 12.559953 73 C 5.508437 16.015066 9.871671 74 C 11.833212 16.545988 10.503719 75 C 12.340344 17.059731 4.067325 76 C 6.204555 15.540692 3.383872 77 C 11.710457 11.632004 1.463122 78 C 15.862862 15.534509 4.229583 79 C 16.532708 14.685261 9.817516 80 C 11.949618 11.327623 12.574087 81 C 17.460921 10.890366 9.911404 82 C 14.748445 5.139965 10.528968 83 C 14.967500 4.388301 4.172825 84 C 16.741762 10.488314 3.472154 85 C 10.568371 7.697694 1.473462 86 C 11.789269 2.149971 4.208841 87 C 10.778053 1.967937 9.801417 88 C 10.116216 7.588489 12.562563 89 H 2.182967 7.687746 3.522910 90 H 3.280765 9.112092 3.452445 91 H 1.884454 9.099030 4.585830 92 H 6.921177 3.691847 4.428376 93 H 8.044517 3.498185 3.048579 94 H 6.273484 3.622476 2.751392 95 H 2.890734 7.559851 11.118996 96 H 3.157554 8.144301 9.438890 97 H 3.120708 9.316890 10.792880 98 H 7.479195 2.194348 9.405408 99 H 6.179484 2.811138 10.474514 100 H 7.808483 3.571811 10.516003 101 H 2.584697 13.347976 10.884676 102 H 1.725557 13.366398 9.307604 103 H 3.238566 14.305056 9.512644 104 H 2.036304 11.349033 4.517712 105 H 2.229856 12.452265 3.113028 106 H 1.616875 13.087306 4.676037 107 H 7.013415 10.819119 0.641404 108 H 8.583468 10.084704 1.105697 109 H 8.055914 11.628769 1.862396 110 H 8.862017 10.932936 12.933446 111 H 7.480678 10.087236 12.155386 112 H 7.180540 11.376848 13.372540 113 H 5.513577 15.111963 10.493863 114 H 4.527873 16.149009 9.397545 115 H 5.738203 16.895033 10.486124 116 H 11.829886 16.828842 9.445309 117 H 12.855015 16.293838 10.812072 118 H 11.443264 17.368534 11.117036 119 H 11.826869 17.795428 3.435169 120 H 12.632461 16.187941 3.469264 121 H 13.225528 17.524171 4.520820 122 H 5.336882 14.984207 3.010322 123 H 6.355478 16.453593 2.793471 124 H 6.052966 15.793648 4.439097 125 H 12.278195 12.138609 0.672498 126 H 10.759941 11.267078 1.055162 127 H 12.297198 10.800351 1.869622 128 H 16.033064 15.529597 3.145524 129 H 16.783603 15.830125 4.748447 130 H 15.055302 16.226955 4.481258 131 H 16.961989 15.562233 9.316877 132 H 17.095198 13.788478 9.545626 133 H 16.555142 14.832656 10.904818 134 H 11.313065 10.504186 12.919254 135 H 11.333765 12.148271 12.188493 136 H 12.574239 11.684399 13.402921 137 H 18.060428 11.674271 9.431118 138 H 18.112091 10.262101 10.533429 139 H 16.670850 11.338271 10.526449 140 H 14.969556 4.991914 9.466304 141 H 14.032243 4.379408 10.863389 142 H 15.670040 5.082554 11.121064 143 H 14.825960 3.417066 4.663273 144 H 15.899553 4.375658 3.593733 145 H 14.117118 4.602722 3.513909 146 H 16.696942 11.535222 3.147530 147 H 17.463100 9.934155 2.857495 148 H 17.033179 10.446740 4.527470 149 H 10.750650 6.961860 0.680248 150 H 10.670795 8.711960 1.069540 151 H 9.565828 7.554818 1.892174 152 H 11.723984 2.057320 3.117338 153 H 11.499626 1.202402 4.681038 154 H 12.807843 2.417470 4.502992 155 H 10.849992 1.885074 10.893391 156 H 11.329915 1.146725 9.327006 157 H 9.730296 1.943943 9.491221 158 H 11.127548 7.765158 12.179965 159 H 10.138618 6.849185 13.373014 160 H 9.680150 8.525617 12.929407 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.503E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.172251 Norm of Displacement of Cartesian Coordinates: 0.172550 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 31 -18979.0469133 -0.0000706 0.000580 0.028965 Step 31 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.706354E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.579778E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.289647E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.648935Ha -20.4665247Ha 1.52E-02 13.6m 1 Ef -18978.641595Ha -20.4591853Ha 1.19E-02 13.7m 2 Ef -18978.649820Ha -20.4674097Ha 2.44E-03 13.7m 3 Ef -18978.649172Ha -20.4667616Ha 1.17E-03 13.7m 4 Ef -18978.649085Ha -20.4666753Ha 8.29E-04 13.7m 5 Ef -18978.649047Ha -20.4666367Ha 5.50E-04 13.7m 6 Ef -18978.649047Ha -20.4666373Ha 9.03E-05 13.8m 7 Ef -18978.649067Ha -20.4666573Ha 3.88E-05 13.8m 8 Ef -18978.649072Ha -20.4666618Ha 1.84E-05 13.8m 9 Ef -18978.649073Ha -20.4666631Ha 1.10E-05 13.8m 10 Ef -18978.649074Ha -20.4666639Ha 6.62E-06 13.8m 11 Ef -18978.649075Ha -20.4666649Ha 2.36E-06 13.9m 12 Ef -18978.649075Ha -20.4666653Ha 1.07E-06 13.9m 13 Ef -18978.649075Ha -20.4666655Ha 6.43E-07 13.9m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16496Ha -4.489eV Energy of Lowest Unoccupied Molecular Orbital: -0.11396Ha -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 16.825578 21.201591 17.722729 -0.001668 -0.001484 0.000200 df S 14.873112 23.325581 21.281905 0.000499 0.001715 -0.000078 df Au 15.882039 18.545379 8.779587 0.000188 0.001495 -0.000202 df S 13.026223 18.241191 5.214379 0.000503 -0.000436 0.000450 df Au 17.989756 24.342997 13.252012 0.000033 0.000154 -0.000123 df Au 21.491586 25.678011 16.989086 0.001010 0.003157 0.001311 df Au 14.290139 24.428122 9.470732 -0.001870 0.001655 -0.001083 df Au 14.593692 15.365885 13.225321 -0.000276 -0.000331 -0.000094 df Au 11.700417 17.724296 16.961879 -0.003131 -0.001119 0.002227 df Au 16.432918 12.131179 9.482211 -0.001076 -0.003052 -0.002069 df Au 23.308586 22.440271 13.319988 0.000508 0.000137 0.000336 df Au 27.869912 20.561179 14.659475 -0.002621 -0.000174 0.002018 df Au 22.279093 27.210401 11.810763 -0.001559 -0.003586 -0.001829 df Au 26.058151 20.087760 9.536224 0.003124 0.000878 -0.001717 df Au 13.594154 20.887689 13.250893 -0.000459 0.000518 -0.000242 df S 9.852539 15.373251 20.398378 -0.000715 0.000211 -0.000443 df S 28.501365 18.429089 6.052127 0.000394 0.000114 -0.000010 df Au 24.108527 16.948556 13.318110 0.000251 -0.000121 0.000150 df Au 21.861670 19.491378 17.763688 -0.000132 0.001875 0.000220 df S 24.668234 20.109937 21.306201 -0.000701 -0.000757 -0.000493 df Au 20.159317 21.717664 8.819353 0.001684 -0.000937 -0.000115 df S 21.351194 24.308982 5.225204 -0.001575 0.001252 0.000498 df Au 23.457444 13.252766 17.032207 0.001744 -0.002122 0.001544 df S 21.177882 31.344761 10.279578 0.000588 0.000502 0.000412 df S 20.379643 28.471146 20.416310 0.000633 0.000385 -0.000249 df Au 19.792007 13.344461 13.303638 0.000049 -0.000292 -0.000087 df S 26.426550 12.813245 20.472036 -0.000100 -0.000669 -0.000125 df Au 24.442178 11.803507 11.866970 -0.002514 0.003075 -0.001840 df S 28.586359 10.679345 10.383414 -0.000068 0.000053 -0.000109 df S 31.655728 18.602112 16.207570 0.000149 -0.000045 -0.000195 df Au 15.889796 10.314781 14.610847 0.001645 0.002531 0.002429 df S 12.300363 7.975686 16.137020 -0.000697 -0.000094 -0.000093 df S 13.758683 10.910146 5.993331 -0.000024 -0.000618 0.000322 df S 14.518503 27.347705 5.960336 -0.000616 0.000292 -0.000384 df Au 17.864576 15.985674 17.743760 0.002434 -0.000412 0.000260 df S 17.011355 13.154557 21.234966 -0.001082 -0.000234 -0.000218 df Au 20.765313 16.429834 8.823099 -0.002217 -0.001306 -0.000183 df S 22.432939 14.157012 5.216577 0.000429 0.001147 0.000578 df Au 12.977412 25.790743 14.579195 0.001216 -0.002043 0.001645 df Au 9.946546 17.630305 11.800195 0.004114 0.001090 -0.001735 df S 6.912722 14.583036 10.282775 -0.000205 -0.000138 -0.000370 df S 12.770397 30.060725 16.116195 -0.000068 0.000038 0.000102 df Au 11.057037 11.684783 18.235035 0.000362 -0.000025 -0.000162 df Au 10.328032 12.690598 8.174922 -0.000296 -0.000085 0.000118 df Au 16.591649 29.276061 18.234468 -0.000171 0.000209 -0.000112 df Au 17.791148 29.353586 8.196581 0.000049 -0.000403 0.000094 df Au 29.040224 15.693326 18.312826 0.000376 0.000138 -0.000246 df Au 28.583892 14.564494 8.238972 0.000265 -0.000284 0.000112 df Au 21.319647 10.324121 7.183544 0.000985 -0.000770 -0.000947 df S 19.990371 6.464182 8.952767 -0.000176 0.000352 0.000686 df Au 20.874274 7.091592 13.266332 -0.000175 -0.000088 0.000193 df Au 19.399749 9.968554 19.259441 -0.000099 -0.000069 -0.000114 df S 21.894450 6.679515 17.578411 -0.000053 -0.000029 -0.000126 df Au 25.260588 25.145705 7.165513 0.001094 -0.002051 -0.001583 df S 29.216816 26.122282 8.967196 -0.000387 0.001220 0.000968 df Au 28.148317 26.496903 13.264377 -0.000014 0.000404 -0.000059 df Au 26.359309 23.724007 19.344617 0.001743 -0.000176 0.001209 df S 27.922203 27.500863 17.587889 -0.000481 -0.000165 -0.000566 df Au 10.257648 21.111061 7.173770 -0.000965 -0.000469 -0.000703 df S 7.562941 24.207794 8.891070 0.000234 0.000009 0.000648 df Au 7.709793 23.189086 13.215429 -0.000074 0.000331 -0.000002 df Au 10.951297 22.866381 19.239907 0.000084 -0.001415 0.000350 df S 6.858230 22.487245 17.522846 -0.000057 0.000847 -0.000388 df Au 18.895677 18.895767 13.274219 -0.000223 0.000444 0.000089 df C 5.030490 16.030408 7.755069 0.000364 -0.000302 0.000579 df C 13.430771 7.481582 6.388845 -0.000038 0.001056 0.000046 df C 6.440660 15.695218 19.839377 0.000285 0.000109 0.000051 df C 13.336726 5.855146 18.680440 0.000154 0.000048 -0.000442 df C 5.129900 25.325229 18.514337 0.000294 -0.000477 -0.000147 df C 4.334194 23.355375 7.948936 0.000482 -0.000366 0.000101 df C 14.591990 20.147969 2.768469 -0.000204 -0.000129 -0.000041 df C 14.800521 20.858564 23.729173 0.000101 0.000188 -0.000226 df C 10.418258 30.266524 18.657432 0.000273 -0.000062 -0.000378 df C 22.359190 31.263674 19.848066 -0.000207 -0.000454 0.000118 df C 23.307471 32.246409 7.691060 -0.000256 0.000055 0.000129 df C 11.723894 29.365382 6.380852 -0.000002 -0.000139 -0.000017 df C 22.128921 21.983327 2.766323 -0.000176 0.000284 0.000353 df C 29.959499 29.366867 7.994770 -0.000174 -0.000418 -0.000018 df C 31.245711 27.732334 18.558257 -0.000407 -0.000188 -0.000048 df C 22.579031 21.406938 23.757784 0.000192 -0.000494 -0.000349 df C 32.987779 20.567516 18.739521 -0.000298 -0.000168 -0.000268 df C 27.868321 9.705474 19.903055 0.000169 -0.000035 0.000250 df C 28.290821 8.304345 7.874978 0.000130 0.000476 0.000470 df C 31.637207 19.822099 6.555664 -0.000846 -0.000542 0.000057 df C 19.984121 14.542534 2.782467 0.000408 -0.000018 -0.000199 df C 22.291351 4.066036 7.954826 -0.000218 0.000222 -0.000111 df C 20.350735 3.712735 18.511907 0.000130 0.000144 -0.000287 df C 19.118509 14.340749 23.734818 0.000066 0.000199 0.000263 df H 4.138812 14.517005 6.652244 -0.000029 0.000002 -0.000104 df H 6.202413 17.216681 6.522706 -0.000007 -0.000002 -0.000137 df H 3.562673 17.180369 8.662399 0.000018 0.000062 -0.000029 df H 13.082817 6.979682 8.367410 -0.000021 -0.000077 -0.000016 df H 15.202683 6.607554 5.760358 0.000058 -0.000186 0.000058 df H 11.856541 6.844802 5.198579 0.000072 -0.000095 -0.000104 df H 5.465991 14.296813 21.021156 -0.000018 -0.000037 -0.000020 df H 5.972193 15.394465 17.844893 -0.000047 -0.000111 0.000015 df H 5.895709 17.616784 20.395966 -0.000027 0.000009 -0.000045 df H 14.134417 4.161400 17.788955 -0.000028 0.000014 0.000024 df H 11.677429 5.326551 19.806832 -0.000011 -0.000018 0.000049 df H 14.756222 6.764607 19.886443 -0.000097 0.000036 0.000107 df H 4.898447 25.242778 20.573874 -0.000079 0.000061 0.000034 df H 3.271153 25.282414 17.596204 0.000003 0.000124 -0.000029 df H 6.137204 27.047084 17.981094 0.000031 0.000042 0.000070 df H 3.849043 21.441626 8.555755 0.000001 0.000111 0.000042 df H 4.214241 23.502406 5.883613 -0.000089 0.000256 0.000012 df H 3.046196 24.726462 8.822253 -0.000086 0.000104 -0.000078 df H 13.253851 20.432006 1.209900 0.000055 -0.000182 -0.000010 df H 16.220113 19.053534 2.099709 0.000125 0.000096 0.000104 df H 15.217349 21.974473 3.517334 -0.000045 0.000021 0.000008 df H 16.733093 20.652669 24.447633 0.000017 -0.000130 -0.000111 df H 14.130555 19.056278 22.960259 -0.000147 0.000038 0.000059 df H 13.550103 21.490585 25.257402 0.000085 0.000011 0.000076 df H 10.416813 28.554521 19.825444 -0.000056 -0.000030 0.000043 df H 8.565038 30.535169 17.766012 0.000015 0.000074 0.000043 df H 10.864442 31.922784 19.823435 -0.000005 0.000006 -0.000011 df H 22.350700 31.798335 17.847741 -0.000030 0.000067 0.000022 df H 24.292171 30.787729 20.425419 0.000019 0.000023 -0.000035 df H 21.625622 32.819785 21.006986 -0.000006 0.000027 -0.000014 df H 22.337081 33.640467 6.501178 -0.000062 -0.000131 -0.000122 df H 23.857198 30.601003 6.556903 0.000153 -0.000010 0.000059 df H 24.983060 33.119558 8.547139 -0.000034 -0.000000 -0.000029 df H 10.084769 28.307834 5.681469 0.000031 0.000044 -0.000044 df H 12.003728 31.086365 5.257635 0.000018 0.000066 0.000055 df H 11.436767 29.848809 8.373536 -0.000016 -0.000004 0.000009 df H 23.205198 22.940325 1.274332 -0.000026 -0.000024 -0.000066 df H 20.334278 21.293097 1.991761 0.000016 -0.000017 -0.000055 df H 23.236291 20.410997 3.535153 0.000060 0.000017 -0.000015 df H 30.277327 29.360320 5.945430 0.000138 0.000045 0.000019 df H 31.699271 29.931781 8.972049 -0.000057 0.000120 0.000103 df H 28.428955 30.669793 8.471915 -0.000030 0.000001 -0.000038 df H 32.064372 29.390735 17.620072 0.000117 -0.000010 -0.000062 df H 32.304961 26.036311 18.041344 -0.000019 0.000012 0.000058 df H 31.286682 28.003186 20.614182 -0.000032 0.000182 -0.000031 df H 21.372121 19.854161 24.410965 0.000006 0.000049 0.000033 df H 21.418391 22.959720 23.028041 0.000079 0.000140 0.000078 df H 23.758312 22.079460 25.325815 -0.000003 0.000071 -0.000011 df H 34.124205 22.047355 17.833430 0.000087 -0.000035 -0.000017 df H 34.215366 19.377249 19.914741 0.000013 -0.000012 0.000087 df H 31.495849 21.418272 19.900240 0.000029 0.000029 0.000008 df H 28.287345 9.428577 17.894632 -0.000098 -0.000049 -0.000039 df H 26.517723 8.264667 20.532548 -0.000040 -0.000016 -0.000077 df H 29.610698 9.596926 21.020773 0.000027 0.000078 -0.000106 df H 28.034593 6.463260 8.794206 -0.000071 -0.000002 -0.000058 df H 30.049006 8.292186 6.775359 -0.000018 -0.000016 -0.000083 df H 26.678467 8.707448 6.635846 -0.000026 -0.000059 -0.000094 df H 31.552731 21.802531 5.947376 0.000156 0.000138 0.000031 df H 33.000247 18.777862 5.391624 0.000108 0.000064 -0.000098 df H 32.188484 19.742120 8.549768 0.000074 0.000075 0.000020 df H 20.338117 13.158981 1.279354 -0.000089 -0.000106 0.000169 df H 20.173237 16.462644 2.026640 -0.000066 0.000034 0.000066 df H 18.087720 14.264835 3.566985 -0.000046 -0.000021 0.000004 df H 22.165387 3.885339 5.892758 -0.000040 -0.000044 0.000047 df H 21.755183 2.274384 8.851921 0.000090 -0.000047 0.000105 df H 24.214908 4.582435 8.505538 0.000017 -0.000006 0.000028 df H 20.477552 3.550829 20.575782 -0.000041 -0.000047 0.000070 df H 21.392054 2.158974 17.616943 0.000014 -0.000039 0.000059 df H 18.372629 3.675051 17.918650 0.000006 0.000043 0.000103 df H 21.032614 14.665974 23.015517 -0.000066 -0.000014 -0.000039 df H 19.154654 12.947154 25.269675 -0.000081 0.000051 -0.000020 df H 18.298320 16.115688 24.421596 -0.000010 -0.000080 -0.000095 df binding energy -20.8645808Ha -567.75437eV -13092.984kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.4620975Ha Electrostatic = -1.6825322Ha Exchange-correlation = 7.3720419Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3979153Ha ===================== Total DFT-D energy = -18979.0469908Ha Total Energy Binding E Time Iter Ef -18979.046991Ha -20.8645808Ha 14.0m 15 Df binding energy extrapolated to T=0K -20.8645808 Ha -567.75437 eV Evaluating last optimization step: Predicted energy change = -0.503E-04 Ha Actual energy change = -0.775E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.903713 11.219399 9.378464 2 S 7.870512 12.343366 11.261899 3 Au 8.404413 9.813792 4.645957 4 S 6.893180 9.652822 2.759331 5 Au 9.519769 12.881759 7.012663 6 Au 11.372857 13.588218 8.990237 7 Au 7.562016 12.926805 5.011696 8 Au 7.722649 8.131276 6.998538 9 Au 6.191594 9.379293 8.975840 10 Au 8.695926 6.419543 5.017770 11 Au 12.334372 11.874880 7.048634 12 Au 14.748122 10.880507 7.757460 13 Au 11.789588 14.399124 6.249987 14 Au 13.789380 10.629985 5.046353 15 Au 7.193716 11.053289 7.012071 16 S 5.213739 8.135174 10.794357 17 S 15.082273 9.752254 3.202648 18 Au 12.757683 8.968790 7.047640 19 Au 11.568698 10.314393 9.400139 20 S 13.053867 10.641720 11.274756 21 Au 10.667851 11.492493 4.667000 22 S 11.298565 12.863759 2.765059 23 Au 12.413145 7.013062 9.013056 24 S 11.206853 16.586933 5.439719 25 S 10.784443 15.066282 10.803846 26 Au 10.473479 7.061584 7.039982 27 S 13.984328 6.780477 10.833335 28 Au 12.934243 6.246147 6.279730 29 S 15.127250 5.651266 5.494666 30 S 16.751490 9.843814 8.576677 31 Au 8.408518 5.458347 7.731727 32 S 6.509072 4.220551 8.539343 33 S 7.280782 5.773401 3.171534 34 S 7.682861 14.471782 3.154074 35 Au 9.453527 8.459254 9.389593 36 S 9.002021 6.961092 11.237060 37 Au 10.988531 8.694294 4.668983 38 S 11.871000 7.491568 2.760494 39 Au 6.867351 13.647874 7.714978 40 Au 5.263485 9.329556 6.244395 41 S 3.658055 7.717010 5.441410 42 S 6.757803 15.907450 8.528323 43 Au 5.851132 6.183321 9.649565 44 Au 5.465359 6.715575 4.325982 45 Au 8.779923 15.492224 9.649265 46 Au 9.414670 15.533249 4.337444 47 Au 15.367425 8.304550 9.690730 48 Au 15.125944 7.707198 4.359876 49 Au 11.281871 5.463290 3.801368 50 S 10.578449 3.420698 4.737601 51 Au 11.046190 3.752709 7.020241 52 Au 10.265905 5.275132 10.191657 53 S 11.586044 3.534647 9.302094 54 Au 13.367328 13.306534 3.791826 55 S 15.460873 13.823316 4.745236 56 Au 14.895448 14.021557 7.019206 57 Au 13.948745 12.554204 10.236731 58 S 14.775794 14.552830 9.307110 59 Au 5.428113 11.171493 3.796196 60 S 4.002136 12.810213 4.704952 61 Au 4.079847 12.271136 6.993304 62 Au 5.795177 12.100368 10.181320 63 S 3.629219 11.899737 9.272691 64 Au 9.999162 9.999209 7.024414 65 C 2.662020 8.482927 4.103806 66 C 7.107258 3.959083 3.380831 67 C 3.408251 8.305552 10.498546 68 C 7.057492 3.098410 9.885263 69 C 2.714626 13.401534 9.797365 70 C 2.293557 12.359132 4.206396 71 C 7.721749 10.661846 1.465011 72 C 7.832098 11.037877 12.556938 73 C 5.513105 16.016355 9.873088 74 C 11.831974 16.544024 10.503144 75 C 12.333783 17.064065 4.069933 76 C 6.204018 15.539491 3.376601 77 C 11.710121 11.633075 1.463875 78 C 15.853884 15.540277 4.230650 79 C 16.534518 14.675319 9.820607 80 C 11.948309 11.328064 12.572078 81 C 17.456381 10.883861 9.916528 82 C 14.747281 5.135916 10.532243 83 C 14.970858 4.394470 4.167259 84 C 16.741689 10.489403 3.469108 85 C 10.575141 7.695578 1.472418 86 C 11.796075 2.151653 4.209512 87 C 10.769145 1.964694 9.796079 88 C 10.117079 7.588798 12.559925 89 H 2.190165 7.682068 3.520216 90 H 3.282176 9.110675 3.451667 91 H 1.885285 9.091460 4.583944 92 H 6.923129 3.693489 4.427843 93 H 8.044913 3.496567 3.048250 94 H 6.274211 3.622113 2.750970 95 H 2.892478 7.565547 11.123917 96 H 3.160348 8.146400 9.443111 97 H 3.119875 9.322400 10.793080 98 H 7.479611 2.202118 9.413510 99 H 6.179429 2.818689 10.481324 100 H 7.808657 3.579676 10.523452 101 H 2.592147 13.357903 10.887225 102 H 1.731019 13.378877 9.311510 103 H 3.247669 14.312701 9.515185 104 H 2.036826 11.346420 4.527510 105 H 2.230080 12.436937 3.113474 106 H 1.611977 13.084680 4.668535 107 H 7.013636 10.812152 0.640252 108 H 8.583314 10.082696 1.111118 109 H 8.052674 11.628391 1.861293 110 H 8.854771 10.928922 12.937130 111 H 7.477568 10.084148 12.150046 112 H 7.170406 11.372328 13.365642 113 H 5.512340 15.110402 10.491173 114 H 4.532423 16.158515 9.401369 115 H 5.749215 16.892810 10.490110 116 H 11.827481 16.826954 9.444618 117 H 12.854863 16.292165 10.808666 118 H 11.443786 17.367482 11.116418 119 H 11.820274 17.801769 3.440275 120 H 12.624685 16.193354 3.469764 121 H 13.220466 17.526115 4.522951 122 H 5.336630 14.979861 3.006504 123 H 6.352099 16.450196 2.782221 124 H 6.052076 15.795310 4.431084 125 H 12.279662 12.139497 0.674347 126 H 10.760436 11.267821 1.053994 127 H 12.296116 10.801034 1.870722 128 H 16.022071 15.536812 3.146186 129 H 16.774532 15.839216 4.747804 130 H 15.043955 16.229756 4.483144 131 H 16.967735 15.552907 9.324141 132 H 17.095049 13.777822 9.547068 133 H 16.556199 14.818648 10.908555 134 H 11.309640 10.506369 12.917726 135 H 11.334124 12.149761 12.185915 136 H 12.572357 11.683947 13.401844 137 H 18.057752 11.666958 9.437045 138 H 18.105992 10.253998 10.538427 139 H 16.666886 11.334061 10.530753 140 H 14.969018 4.989388 9.469432 141 H 14.032575 4.373474 10.865357 142 H 15.669307 5.078475 11.123714 143 H 14.835268 3.420210 4.653694 144 H 15.901249 4.388036 3.585365 145 H 14.117637 4.607783 3.511538 146 H 16.696986 11.537403 3.147216 147 H 17.462979 9.936817 2.853125 148 H 17.033412 10.447080 4.524342 149 H 10.762468 6.963433 0.677005 150 H 10.675217 8.711656 1.072452 151 H 9.571609 7.548626 1.887567 152 H 11.729417 2.056033 3.118313 153 H 11.512347 1.203552 4.684235 154 H 12.813978 2.424920 4.500937 155 H 10.836254 1.879018 10.888235 156 H 11.320187 1.142480 9.322485 157 H 9.722376 1.944753 9.482141 158 H 11.129980 7.760899 12.179287 159 H 10.136206 6.851339 13.372136 160 H 9.683054 8.528055 12.923352 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.503E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.175016 Norm of Displacement of Cartesian Coordinates: 0.181257 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 32 -18979.0469908 -0.0000775 0.000824 0.032215 Step 32 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.774617E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.824178E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.322146E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.648919Ha -20.4665090Ha 1.52E-02 14.1m 1 Ef -18978.641614Ha -20.4592039Ha 1.19E-02 14.1m 2 Ef -18978.649810Ha -20.4673999Ha 2.44E-03 14.1m 3 Ef -18978.649182Ha -20.4667721Ha 1.18E-03 14.1m 4 Ef -18978.649095Ha -20.4666853Ha 8.28E-04 14.2m 5 Ef -18978.649058Ha -20.4666478Ha 5.53E-04 14.2m 6 Ef -18978.649059Ha -20.4666486Ha 9.06E-05 14.2m 7 Ef -18978.649079Ha -20.4666687Ha 3.89E-05 14.2m 8 Ef -18978.649083Ha -20.4666732Ha 1.85E-05 14.2m 9 Ef -18978.649085Ha -20.4666745Ha 1.10E-05 14.3m 10 Ef -18978.649085Ha -20.4666753Ha 6.65E-06 14.3m 11 Ef -18978.649086Ha -20.4666762Ha 2.40E-06 14.3m 12 Ef -18978.649087Ha -20.4666766Ha 1.10E-06 14.3m 13 Ef -18978.649087Ha -20.4666768Ha 6.60E-07 14.3m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16505Ha -4.491eV Energy of Lowest Unoccupied Molecular Orbital: -0.11402Ha -3.103eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.827485 21.199867 17.721844 -0.001831 -0.001296 0.000365 df S 14.879355 23.318214 21.281984 0.000554 0.001613 -0.000255 df Au 15.882858 18.544225 8.778254 -0.000037 0.001563 -0.000349 df S 13.024277 18.244505 5.218012 0.000673 -0.000453 0.000493 df Au 17.989117 24.340623 13.249909 -0.000096 0.000248 -0.000231 df Au 21.488747 25.677219 16.990609 0.001022 0.003229 0.001309 df Au 14.295520 24.429535 9.464435 -0.001754 0.001757 -0.001163 df Au 14.594305 15.364132 13.227477 -0.000301 -0.000388 0.000044 df Au 11.702354 17.729102 16.962865 -0.003099 -0.001054 0.002213 df Au 16.432522 12.130114 9.480749 -0.001209 -0.003090 -0.002126 df Au 23.308831 22.439937 13.320315 0.000695 0.000078 0.000325 df Au 27.868211 20.558973 14.655875 -0.002676 -0.000262 0.001876 df Au 22.273183 27.210577 11.814171 -0.001674 -0.003670 -0.001750 df Au 26.056275 20.086080 9.535900 0.003083 0.000784 -0.001661 df Au 13.596003 20.888123 13.248039 -0.000575 0.000484 -0.000182 df S 9.853952 15.390435 20.410062 -0.000764 0.000343 -0.000290 df S 28.497710 18.435888 6.046287 0.000229 0.000076 0.000027 df Au 24.110296 16.945178 13.318015 0.000361 -0.000038 0.000085 df Au 21.863871 19.486355 17.763922 0.000118 0.001941 0.000435 df S 24.662878 20.104687 21.308579 -0.000844 -0.000868 -0.000548 df Au 20.159094 21.718427 8.818424 0.001719 -0.000743 -0.000187 df S 21.349629 24.309309 5.224972 -0.001626 0.001240 0.000446 df Au 23.462265 13.247009 17.033074 0.001723 -0.002173 0.001558 df S 21.168565 31.345841 10.285591 0.000636 0.000507 0.000450 df S 20.376695 28.467385 20.421912 0.000687 0.000348 -0.000055 df Au 19.796351 13.339135 13.302487 0.000062 -0.000430 -0.000011 df S 26.422168 12.800001 20.482542 -0.000022 -0.000824 0.000045 df Au 24.446145 11.799788 11.867254 -0.002487 0.003085 -0.001823 df S 28.588418 10.685623 10.376412 -0.000151 0.000256 0.000061 df S 31.642321 18.594357 16.215960 -0.000185 0.000042 -0.000282 df Au 15.891812 10.313954 14.606467 0.001624 0.002610 0.002290 df S 12.302490 7.991572 16.150485 -0.000529 0.000040 -0.000137 df S 13.765618 10.907677 5.986399 0.000045 -0.000387 0.000292 df S 14.523197 27.344673 5.950141 -0.000617 0.000318 -0.000365 df Au 17.862875 15.981970 17.739354 0.002298 -0.000649 0.000364 df S 17.013195 13.154982 21.229998 -0.001051 -0.000112 -0.000388 df Au 20.769605 16.428347 8.821834 -0.002014 -0.001483 -0.000313 df S 22.439447 14.152390 5.220701 0.000408 0.001191 0.000651 df Au 12.982086 25.790406 14.573316 0.001407 -0.002025 0.001602 df Au 9.949240 17.631713 11.802363 0.004189 0.001058 -0.001665 df S 6.924675 14.580953 10.280039 0.000056 -0.000139 -0.000333 df S 12.773484 30.057449 16.112039 -0.000048 -0.000256 0.000046 df Au 11.059821 11.699708 18.248080 0.000381 -0.000210 -0.000198 df Au 10.337396 12.691650 8.168689 -0.000342 -0.000020 0.000154 df Au 16.592288 29.273506 18.232224 -0.000316 0.000337 -0.000215 df Au 17.787096 29.352446 8.195244 -0.000061 -0.000484 0.000034 df Au 29.031992 15.684564 18.323766 0.000456 0.000167 -0.000253 df Au 28.582216 14.571814 8.233805 0.000216 -0.000275 0.000093 df Au 21.322527 10.318728 7.183968 0.001072 -0.000748 -0.000944 df S 19.993560 6.455337 8.947574 -0.000378 0.000212 0.000584 df Au 20.874323 7.089948 13.262084 -0.000150 0.000015 0.000077 df Au 19.401620 9.968127 19.256356 -0.000090 0.000159 -0.000054 df S 21.889542 6.670953 17.577414 0.000046 -0.000218 0.000004 df Au 25.256770 25.147126 7.170607 0.001051 -0.002116 -0.001498 df S 29.214355 26.130977 8.966897 -0.000265 0.001187 0.000810 df Au 28.146405 26.497825 13.265800 -0.000048 0.000394 -0.000003 df Au 26.357226 23.715466 19.342833 0.001747 -0.000282 0.001176 df S 27.923924 27.494280 17.591602 -0.000556 -0.000061 -0.000514 df Au 10.256075 21.116578 7.176950 -0.000974 -0.000521 -0.000741 df S 7.556664 24.213800 8.890813 0.000086 0.000243 0.000514 df Au 7.709623 23.199615 13.218255 -0.000045 0.000290 0.000065 df Au 10.958005 22.873501 19.236707 0.000199 -0.001397 0.000267 df S 6.860780 22.502021 17.528227 -0.000038 0.000730 -0.000176 df Au 18.897029 18.892305 13.272703 -0.000282 0.000374 0.000095 df C 5.035213 16.023441 7.753973 0.000258 -0.000352 0.000485 df C 13.433394 7.478363 6.386584 -0.000295 0.000837 0.000055 df C 6.442403 15.706720 19.847739 0.000396 -0.000111 0.000147 df C 13.336233 5.874754 18.697751 -0.000018 0.000264 -0.000325 df C 5.139863 25.345615 18.519159 0.000144 -0.000338 -0.000318 df C 4.331665 23.344764 7.952201 0.000606 -0.000212 0.000224 df C 14.592067 20.148596 2.772075 -0.000418 0.000009 0.000169 df C 14.791588 20.848152 23.725762 0.000136 0.000146 -0.000321 df C 10.426365 30.265838 18.657898 0.000563 -0.000024 -0.000176 df C 22.355274 31.259192 19.849526 -0.000504 -0.000525 0.000244 df C 23.297028 32.253955 7.698121 -0.000372 0.000104 -0.000038 df C 11.726165 29.359740 6.363397 0.000345 0.000108 0.000031 df C 22.132053 21.982379 2.769234 -0.000168 0.000340 0.000435 df C 29.944542 29.379753 7.998300 -0.000050 -0.000352 0.000216 df C 31.249102 27.714296 18.559418 -0.000388 -0.000175 -0.000236 df C 22.571458 21.410348 23.753351 0.000318 -0.000266 -0.000545 df C 32.980743 20.555379 18.748526 -0.000115 -0.000389 -0.000059 df C 27.867179 9.696194 19.906361 -0.000049 0.000192 0.000233 df C 28.295891 8.314115 7.862288 0.000058 0.000344 0.000341 df C 31.634893 19.830828 6.545769 -0.000459 -0.000658 -0.000077 df C 19.994817 14.541695 2.783391 0.000400 -0.000180 -0.000103 df C 22.306024 4.065660 7.955073 -0.000152 0.000210 -0.000013 df C 20.332154 3.709358 18.504673 0.000119 0.000119 -0.000269 df C 19.121846 14.340126 23.728284 -0.000144 0.000271 0.000091 df H 4.151160 14.506955 6.649471 0.000004 0.000014 -0.000075 df H 6.201592 17.217156 6.523438 -0.000000 0.000026 -0.000143 df H 3.561815 17.165210 8.662704 0.000006 0.000087 -0.000028 df H 13.089111 6.979310 8.366511 0.000073 -0.000093 0.000009 df H 15.204340 6.602690 5.757259 0.000107 -0.000184 0.000083 df H 11.857397 6.841585 5.198852 0.000097 -0.000105 -0.000107 df H 5.467351 14.309187 21.030162 -0.000044 -0.000037 -0.000043 df H 5.975700 15.403586 17.853113 -0.000085 -0.000042 -0.000006 df H 5.894226 17.628989 20.399432 -0.000040 0.000065 -0.000116 df H 14.134208 4.178921 17.809889 0.000036 -0.000040 0.000048 df H 11.675917 5.347251 19.823025 -0.000006 -0.000098 -0.000001 df H 14.756660 6.784390 19.902607 -0.000023 -0.000003 0.000064 df H 4.912005 25.264305 20.579273 -0.000042 0.000064 0.000061 df H 3.279583 25.306220 17.604551 0.000021 0.000096 0.000035 df H 6.151459 27.064570 17.985036 0.000091 0.000063 0.000148 df H 3.850797 21.435052 8.575012 -0.000039 0.000069 -0.000002 df H 4.214325 23.470191 5.885260 -0.000107 0.000144 -0.000024 df H 3.037240 24.719356 8.810080 -0.000112 0.000085 -0.000128 df H 13.257675 20.428608 1.209407 0.000113 -0.000258 -0.000124 df H 16.221446 19.052952 2.107297 0.000168 0.000043 0.000052 df H 15.217281 21.976097 3.518718 0.000022 0.000015 0.000026 df H 16.718944 20.643157 24.458647 0.000010 -0.000108 -0.000053 df H 14.126905 19.046077 22.951828 -0.000193 0.000011 0.000106 df H 13.529259 21.478110 25.245064 0.000040 -0.000013 0.000075 df H 10.415745 28.548040 19.817204 -0.000169 -0.000087 -0.000062 df H 8.573202 30.547288 17.769753 -0.000050 0.000065 0.000039 df H 10.882021 31.915428 19.829551 -0.000045 0.000046 -0.000043 df H 22.346037 31.791940 17.848439 0.000054 0.000080 -0.000039 df H 24.289624 30.783390 20.423367 0.000093 -0.000002 -0.000120 df H 21.624420 32.817640 21.007068 0.000007 0.000077 -0.000046 df H 22.327954 33.653608 6.513987 -0.000020 -0.000095 -0.000065 df H 23.844481 30.611404 6.558891 0.000165 -0.000011 0.000107 df H 24.974615 33.121835 8.555824 0.000010 -0.000036 -0.000025 df H 10.088091 28.295131 5.670979 -0.000063 -0.000020 0.000008 df H 12.000737 31.075299 5.230988 -0.000054 0.000010 -0.000016 df H 11.437494 29.849973 8.354175 -0.000105 -0.000100 -0.000005 df H 23.212425 22.938685 1.279692 0.000025 0.000002 -0.000035 df H 20.338889 21.291573 1.991355 -0.000021 -0.000080 -0.000024 df H 23.237317 20.409619 3.540216 0.000039 -0.000021 -0.000065 df H 30.256566 29.376204 5.947913 0.000052 0.000044 -0.000014 df H 31.685353 29.948823 8.971187 -0.000045 0.000100 0.000062 df H 28.410344 30.677394 8.478560 -0.000109 0.000047 -0.000158 df H 32.071787 29.375372 17.629256 0.000153 0.000025 -0.000026 df H 32.304305 26.017843 18.035574 0.000012 -0.000014 0.000148 df H 31.292282 27.974474 20.616864 -0.000042 0.000121 0.000004 df H 21.360920 19.860270 24.406839 -0.000003 0.000013 0.000063 df H 21.413344 22.963035 23.019425 0.000018 0.000119 0.000086 df H 23.748104 22.082293 25.323765 -0.000023 0.000006 0.000076 df H 34.119192 22.033900 17.842563 0.000041 0.000038 -0.000004 df H 34.206558 19.361768 19.921672 0.000013 0.000024 0.000017 df H 31.490861 21.410305 19.909011 -0.000012 0.000127 -0.000062 df H 28.288488 9.423863 17.897725 -0.000013 -0.000067 -0.000042 df H 26.519264 8.251652 20.532545 0.000028 -0.000010 -0.000069 df H 29.609788 9.585872 21.023829 0.000061 0.000024 -0.000123 df H 28.053736 6.468424 8.776694 -0.000015 -0.000058 -0.000095 df H 30.050442 8.314635 6.756874 0.000008 -0.000027 -0.000053 df H 26.676819 8.713333 6.630705 -0.000048 -0.000016 -0.000097 df H 31.546648 21.812513 5.941569 0.000118 0.000214 0.000116 df H 32.996068 18.788948 5.378099 0.000027 0.000089 -0.000080 df H 32.188125 19.749617 8.539246 0.000023 0.000149 0.000031 df H 20.356205 13.167273 1.273536 -0.000037 -0.000029 0.000092 df H 20.181202 16.465506 2.036296 -0.000055 0.000039 0.000045 df H 18.097096 14.257531 3.562548 -0.000076 0.000048 0.000030 df H 22.180714 3.879906 5.893296 -0.000032 -0.000054 0.000024 df H 21.778554 2.273228 8.855506 0.000078 -0.000022 0.000071 df H 24.227433 4.592655 8.503517 0.000039 0.000017 -0.000018 df H 20.452137 3.545318 20.568818 -0.000062 -0.000064 0.000079 df H 21.371747 2.153240 17.611902 0.000038 0.000008 0.000076 df H 18.355627 3.677888 17.905412 -0.000050 0.000029 0.000089 df H 21.038600 14.655449 23.011123 0.000027 -0.000104 0.000016 df H 19.153179 12.949076 25.265733 -0.000000 0.000003 -0.000008 df H 18.308577 16.119631 24.411395 0.000010 -0.000053 -0.000071 df binding energy -20.8646613Ha -567.75656eV -13093.034kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.4804347Ha Electrostatic = -1.6643161Ha Exchange-correlation = 7.3721517Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3979845Ha ===================== Total DFT-D energy = -18979.0470714Ha Total Energy Binding E Time Iter Ef -18979.047071Ha -20.8646613Ha 14.5m 15 Df binding energy extrapolated to T=0K -20.8646613 Ha -567.75656 eV Evaluating last optimization step: Predicted energy change = -0.503E-04 Ha Actual energy change = -0.806E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.904722 11.218486 9.377996 2 S 7.873816 12.339468 11.261941 3 Au 8.404846 9.813181 4.645252 4 S 6.892151 9.654576 2.761253 5 Au 9.519431 12.880503 7.011550 6 Au 11.371355 13.587799 8.991043 7 Au 7.564863 12.927553 5.008363 8 Au 7.722974 8.130348 6.999679 9 Au 6.192619 9.381837 8.976362 10 Au 8.695716 6.418980 5.016996 11 Au 12.334502 11.874703 7.048807 12 Au 14.747222 10.879340 7.755555 13 Au 11.786461 14.399217 6.251790 14 Au 13.788387 10.629096 5.046181 15 Au 7.194695 11.053519 7.010560 16 S 5.214487 8.144268 10.800540 17 S 15.080339 9.755852 3.199557 18 Au 12.758619 8.967002 7.047590 19 Au 11.569862 10.311735 9.400263 20 S 13.051033 10.638942 11.276014 21 Au 10.667733 11.492897 4.666509 22 S 11.297737 12.863932 2.764936 23 Au 12.415696 7.010015 9.013514 24 S 11.201922 16.587505 5.442901 25 S 10.782883 15.064292 10.806810 26 Au 10.475778 7.058766 7.039373 27 S 13.982009 6.773469 10.838895 28 Au 12.936343 6.244179 6.279880 29 S 15.128339 5.654588 5.490961 30 S 16.744395 9.839710 8.581116 31 Au 8.409585 5.457909 7.729410 32 S 6.510197 4.228958 8.546469 33 S 7.284451 5.772094 3.167866 34 S 7.685345 14.470178 3.148679 35 Au 9.452626 8.457294 9.387262 36 S 9.002995 6.961317 11.234431 37 Au 10.990801 8.693507 4.668313 38 S 11.874444 7.489122 2.762676 39 Au 6.869824 13.647695 7.711867 40 Au 5.264911 9.330301 6.245541 41 S 3.664380 7.715908 5.439962 42 S 6.759437 15.905717 8.526124 43 Au 5.852605 6.191219 9.656468 44 Au 5.470315 6.716132 4.322684 45 Au 8.780261 15.490872 9.648077 46 Au 9.412526 15.532646 4.336736 47 Au 15.363068 8.299914 9.696519 48 Au 15.125058 7.711072 4.357142 49 Au 11.283395 5.460436 3.801592 50 S 10.580136 3.416017 4.734852 51 Au 11.046216 3.751839 7.017993 52 Au 10.266895 5.274906 10.190025 53 S 11.583447 3.530116 9.301567 54 Au 13.365307 13.307286 3.794522 55 S 15.459571 13.827918 4.745078 56 Au 14.894436 14.022045 7.019959 57 Au 13.947644 12.549684 10.235786 58 S 14.776704 14.549347 9.309075 59 Au 5.427281 11.174412 3.797878 60 S 3.998814 12.813391 4.704816 61 Au 4.079757 12.276707 6.994799 62 Au 5.798726 12.104135 10.179627 63 S 3.630569 11.907557 9.275538 64 Au 9.999877 9.997377 7.023612 65 C 2.664520 8.479240 4.103226 66 C 7.108646 3.957379 3.379635 67 C 3.409173 8.311638 10.502971 68 C 7.057231 3.108786 9.894424 69 C 2.719898 13.412322 9.799917 70 C 2.292218 12.353517 4.208124 71 C 7.721789 10.662178 1.466919 72 C 7.827371 11.032367 12.555132 73 C 5.517395 16.015992 9.873334 74 C 11.829901 16.541652 10.503917 75 C 12.328256 17.068058 4.073670 76 C 6.205219 15.536505 3.367365 77 C 11.711778 11.632574 1.465415 78 C 15.845969 15.547096 4.232518 79 C 16.536313 14.665774 9.821221 80 C 11.944301 11.329868 12.569732 81 C 17.452658 10.877438 9.921293 82 C 14.746676 5.131005 10.533993 83 C 14.973541 4.399640 4.160544 84 C 16.740465 10.494022 3.463872 85 C 10.580802 7.695134 1.472907 86 C 11.803840 2.151455 4.209643 87 C 10.759313 1.962908 9.792251 88 C 10.118845 7.588468 12.556467 89 H 2.196699 7.676750 3.518749 90 H 3.281741 9.110927 3.452055 91 H 1.884831 9.083438 4.584106 92 H 6.926459 3.693292 4.427367 93 H 8.045790 3.493993 3.046610 94 H 6.274664 3.620411 2.751114 95 H 2.893198 7.572096 11.128683 96 H 3.162204 8.151227 9.447460 97 H 3.119090 9.328859 10.794914 98 H 7.479501 2.211390 9.424587 99 H 6.178629 2.829644 10.489893 100 H 7.808888 3.590144 10.532006 101 H 2.599321 13.369295 10.890083 102 H 1.735481 13.391475 9.315927 103 H 3.255212 14.321954 9.517271 104 H 2.037754 11.342941 4.537701 105 H 2.230125 12.419890 3.114346 106 H 1.607238 13.080920 4.662094 107 H 7.015659 10.810354 0.639990 108 H 8.584019 10.082388 1.115133 109 H 8.052638 11.629250 1.862025 110 H 8.847284 10.923888 12.942959 111 H 7.475636 10.078750 12.145585 112 H 7.159376 11.365726 13.359113 113 H 5.511775 15.106972 10.486813 114 H 4.536743 16.164929 9.403348 115 H 5.758518 16.888917 10.493346 116 H 11.825014 16.823570 9.444987 117 H 12.853515 16.289868 10.807580 118 H 11.443150 17.366347 11.116462 119 H 11.815445 17.808723 3.447054 120 H 12.617956 16.198857 3.470816 121 H 13.215997 17.527320 4.527547 122 H 5.338388 14.973138 3.000953 123 H 6.350516 16.444340 2.768119 124 H 6.052461 15.795926 4.420839 125 H 12.283486 12.138629 0.677184 126 H 10.762877 11.267015 1.053780 127 H 12.296659 10.800305 1.873402 128 H 16.011085 15.545218 3.147500 129 H 16.767167 15.848235 4.747348 130 H 15.034107 16.233778 4.486661 131 H 16.971659 15.544777 9.329001 132 H 17.094702 13.768049 9.544015 133 H 16.559162 14.803454 10.909975 134 H 11.303712 10.509602 12.915543 135 H 11.331453 12.151515 12.181355 136 H 12.566955 11.685446 13.400760 137 H 18.055099 11.659838 9.441877 138 H 18.101331 10.245806 10.542095 139 H 16.664246 11.329845 10.535395 140 H 14.969623 4.986894 9.471068 141 H 14.033390 4.366586 10.865355 142 H 15.668825 5.072625 11.125331 143 H 14.845398 3.422943 4.644426 144 H 15.902009 4.399915 3.575584 145 H 14.116765 4.610897 3.508818 146 H 16.693767 11.542685 3.144143 147 H 17.460767 9.942683 2.845968 148 H 17.033222 10.451047 4.518775 149 H 10.772040 6.967821 0.673926 150 H 10.679432 8.713170 1.077561 151 H 9.576571 7.544760 1.885219 152 H 11.737528 2.053158 3.118598 153 H 11.524714 1.202940 4.686132 154 H 12.820605 2.430328 4.499868 155 H 10.822805 1.876102 10.884550 156 H 11.309442 1.139446 9.319817 157 H 9.713379 1.946255 9.475136 158 H 11.133148 7.755329 12.176962 159 H 10.135426 6.852356 13.370050 160 H 9.688482 8.530141 12.917954 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.485E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.175671 Norm of Displacement of Cartesian Coordinates: 0.186337 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 33 -18979.0470714 -0.0000806 0.000737 0.031742 Step 33 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.805851E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.736913E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.317420E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.648824Ha -20.4664144Ha 1.52E-02 14.5m 1 Ef -18978.641542Ha -20.4591318Ha 1.19E-02 14.5m 2 Ef -18978.649715Ha -20.4673049Ha 2.43E-03 14.5m 3 Ef -18978.649100Ha -20.4666902Ha 1.18E-03 14.6m 4 Ef -18978.649013Ha -20.4666026Ha 8.29E-04 14.6m 5 Ef -18978.648976Ha -20.4665655Ha 5.54E-04 14.6m 6 Ef -18978.648976Ha -20.4665663Ha 9.09E-05 14.6m 7 Ef -18978.648996Ha -20.4665864Ha 3.89E-05 14.6m 8 Ef -18978.649001Ha -20.4665909Ha 1.84E-05 14.7m 9 Ef -18978.649002Ha -20.4665922Ha 1.10E-05 14.7m 10 Ef -18978.649003Ha -20.4665930Ha 6.68E-06 14.7m 11 Ef -18978.649004Ha -20.4665940Ha 2.37E-06 14.7m 12 Ef -18978.649004Ha -20.4665944Ha 1.06E-06 14.7m 13 Ef -18978.649005Ha -20.4665946Ha 6.37E-07 14.8m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16512Ha -4.493eV Energy of Lowest Unoccupied Molecular Orbital: -0.11406Ha -3.104eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.828697 21.197140 17.721278 -0.001894 -0.001190 0.000454 df S 14.885637 23.308505 21.284197 0.000634 0.001506 -0.000412 df Au 15.884197 18.542635 8.776510 -0.000202 0.001626 -0.000448 df S 13.024570 18.247395 5.218836 0.000738 -0.000477 0.000548 df Au 17.990143 24.337497 13.249863 -0.000182 0.000326 -0.000311 df Au 21.486688 25.675826 16.994798 0.001064 0.003254 0.001317 df Au 14.303536 24.429251 9.459008 -0.001627 0.001880 -0.001269 df Au 14.594848 15.363418 13.229504 -0.000335 -0.000366 0.000156 df Au 11.702511 17.734415 16.962728 -0.003039 -0.000954 0.002070 df Au 16.432370 12.129020 9.480568 -0.001304 -0.003072 -0.002058 df Au 23.307375 22.438654 13.322363 0.000815 0.000017 0.000274 df Au 27.864941 20.555867 14.654569 -0.002739 -0.000333 0.001757 df Au 22.268981 27.209857 11.819615 -0.001763 -0.003804 -0.001631 df Au 26.051484 20.084693 9.537155 0.002995 0.000674 -0.001588 df Au 13.598550 20.887659 13.245547 -0.000697 0.000389 -0.000107 df S 9.852483 15.406125 20.419408 -0.000758 0.000327 -0.000152 df S 28.490691 18.446218 6.040293 0.000054 0.000007 0.000093 df Au 24.110654 16.940830 13.318817 0.000427 0.000036 0.000007 df Au 21.864210 19.481766 17.764462 0.000239 0.002014 0.000566 df S 24.656346 20.101164 21.311417 -0.000869 -0.000996 -0.000687 df Au 20.159510 21.717772 8.817669 0.001730 -0.000618 -0.000222 df S 21.350339 24.308758 5.225350 -0.001644 0.001315 0.000521 df Au 23.467189 13.239196 17.033695 0.001715 -0.002231 0.001594 df S 21.159179 31.343959 10.288734 0.000484 0.000442 0.000370 df S 20.373154 28.463484 20.429574 0.000553 0.000239 0.000096 df Au 19.800406 13.334232 13.301522 0.000047 -0.000563 0.000006 df S 26.419561 12.785614 20.490883 0.000157 -0.000861 0.000093 df Au 24.449165 11.795397 11.866792 -0.002511 0.003101 -0.001768 df S 28.589419 10.692475 10.365374 -0.000145 0.000437 0.000230 df S 31.629120 18.587261 16.226015 -0.000509 0.000021 -0.000384 df Au 15.894458 10.312310 14.600638 0.001624 0.002677 0.002074 df S 12.305804 8.007228 16.163901 -0.000350 0.000226 -0.000184 df S 13.773575 10.903703 5.979714 0.000047 -0.000112 0.000259 df S 14.530333 27.338030 5.940243 -0.000495 0.000389 -0.000228 df Au 17.860500 15.978643 17.736012 0.002182 -0.000793 0.000472 df S 17.013978 13.156426 21.226825 -0.001084 0.000044 -0.000551 df Au 20.773315 16.426374 8.820887 -0.001877 -0.001595 -0.000416 df S 22.444683 14.147805 5.223856 0.000500 0.001183 0.000750 df Au 12.988408 25.789031 14.568772 0.001589 -0.002029 0.001573 df Au 9.951654 17.633398 11.804677 0.004287 0.001034 -0.001552 df S 6.936647 14.579824 10.276204 0.000318 -0.000171 -0.000190 df S 12.777539 30.053747 16.108891 0.000088 -0.000498 -0.000118 df Au 11.059888 11.715298 18.257523 0.000389 -0.000299 -0.000242 df Au 10.349003 12.694367 8.162093 -0.000267 0.000106 0.000172 df Au 16.593121 29.270254 18.232809 -0.000394 0.000403 -0.000248 df Au 17.785014 29.348183 8.192081 -0.000125 -0.000580 0.000014 df Au 29.024434 15.675935 18.336233 0.000425 0.000143 -0.000177 df Au 28.575336 14.581460 8.226336 0.000038 -0.000169 0.000079 df Au 21.325490 10.312402 7.182018 0.001128 -0.000718 -0.000937 df S 19.998663 6.444790 8.938886 -0.000595 0.000144 0.000425 df Au 20.874191 7.087139 13.254863 -0.000090 0.000097 -0.000070 df Au 19.401790 9.968474 19.254168 -0.000045 0.000340 0.000060 df S 21.882259 6.664543 17.574448 0.000140 -0.000329 0.000114 df Au 25.254545 25.150120 7.174938 0.001040 -0.002153 -0.001421 df S 29.211738 26.140022 8.967618 -0.000246 0.001072 0.000653 df Au 28.141504 26.497732 13.267658 -0.000083 0.000338 0.000061 df Au 26.353454 23.709060 19.341718 0.001690 -0.000356 0.001090 df S 27.924482 27.489148 17.595554 -0.000699 0.000022 -0.000467 df Au 10.256730 21.119649 7.179217 -0.000944 -0.000567 -0.000747 df S 7.552946 24.216213 8.890251 0.000056 0.000420 0.000328 df Au 7.712672 23.208166 13.221463 0.000008 0.000231 0.000120 df Au 10.963252 22.880923 19.236870 0.000272 -0.001364 0.000166 df S 6.862790 22.518442 17.534267 -0.000001 0.000556 0.000014 df Au 18.898121 18.888509 13.271655 -0.000312 0.000321 0.000133 df C 5.038070 16.019232 7.752873 0.000051 -0.000245 0.000190 df C 13.438844 7.472039 6.381909 -0.000374 0.000261 0.000021 df C 6.440680 15.721189 19.856381 0.000343 -0.000266 0.000179 df C 13.336081 5.895525 18.717398 -0.000167 0.000354 -0.000093 df C 5.146360 25.367960 18.521034 -0.000063 -0.000046 -0.000342 df C 4.329242 23.333634 7.957784 0.000481 0.000065 0.000266 df C 14.594663 20.151345 2.774237 -0.000421 0.000086 0.000302 df C 14.785422 20.836210 23.725833 0.000133 0.000047 -0.000265 df C 10.432093 30.261742 18.657882 0.000619 0.000022 0.000082 df C 22.353141 31.254970 19.855374 -0.000581 -0.000396 0.000255 df C 23.290161 32.258190 7.704832 -0.000341 0.000085 -0.000192 df C 11.729340 29.349391 6.343193 0.000524 0.000286 0.000059 df C 22.138316 21.980539 2.771595 -0.000100 0.000268 0.000348 df C 29.932970 29.393493 8.004939 0.000076 -0.000142 0.000365 df C 31.253564 27.699803 18.555171 -0.000209 -0.000095 -0.000349 df C 22.561039 21.414048 23.750322 0.000325 0.000049 -0.000514 df C 32.973982 20.546802 18.757600 0.000109 -0.000439 0.000165 df C 27.866262 9.684670 19.907638 -0.000244 0.000333 0.000113 df C 28.298888 8.320478 7.848624 -0.000031 0.000059 0.000059 df C 31.629134 19.846208 6.533151 0.000088 -0.000451 -0.000180 df C 20.000933 14.543612 2.786353 0.000240 -0.000262 0.000057 df C 22.322433 4.061548 7.955004 -0.000041 0.000109 0.000126 df C 20.312655 3.708039 18.498641 0.000038 0.000051 -0.000117 df C 19.127302 14.339055 23.721616 -0.000301 0.000236 -0.000124 df H 4.161615 14.499771 6.646708 0.000014 0.000015 -0.000001 df H 6.198683 17.221379 6.525386 0.000006 0.000028 -0.000088 df H 3.559309 17.151089 8.665153 0.000002 0.000079 -0.000010 df H 13.098508 6.975119 8.362997 0.000106 -0.000065 0.000027 df H 15.209026 6.597553 5.749496 0.000110 -0.000093 0.000090 df H 11.860129 6.836877 5.197204 0.000092 -0.000071 -0.000079 df H 5.465185 14.324147 21.038889 -0.000048 -0.000014 -0.000032 df H 5.974734 15.418850 17.861463 -0.000082 0.000027 -0.000021 df H 5.892518 17.643794 20.407129 -0.000032 0.000083 -0.000147 df H 14.133304 4.196864 17.833799 0.000104 -0.000069 0.000045 df H 11.674340 5.371489 19.841915 0.000002 -0.000147 -0.000059 df H 14.758031 6.805982 19.919842 0.000045 -0.000038 0.000004 df H 4.920811 25.289311 20.581484 -0.000001 0.000038 0.000055 df H 3.285520 25.328643 17.607998 0.000047 0.000057 0.000063 df H 6.160863 27.084036 17.983801 0.000127 0.000061 0.000183 df H 3.852620 21.427799 8.595865 -0.000067 0.000004 -0.000051 df H 4.213737 23.438449 5.889667 -0.000069 -0.000037 -0.000045 df H 3.031461 24.711902 8.803984 -0.000079 0.000033 -0.000112 df H 13.261852 20.432283 1.210183 0.000128 -0.000264 -0.000195 df H 16.223111 19.053880 2.109815 0.000160 0.000003 0.000019 df H 15.221097 21.978378 3.520951 0.000028 0.000020 0.000010 df H 16.708212 20.634226 24.471763 0.000011 -0.000071 -0.000011 df H 14.127676 19.033711 22.947116 -0.000187 -0.000011 0.000109 df H 13.511766 21.464410 25.236335 0.000013 -0.000008 0.000059 df H 10.414961 28.538129 19.808215 -0.000216 -0.000107 -0.000149 df H 8.579676 30.553568 17.771224 -0.000095 0.000053 0.000016 df H 10.894763 31.904393 19.836354 -0.000062 0.000039 -0.000040 df H 22.344579 31.785728 17.853661 0.000105 0.000063 -0.000076 df H 24.287526 30.778043 20.428580 0.000124 -0.000025 -0.000156 df H 21.623760 32.814812 21.011913 0.000022 0.000090 -0.000046 df H 22.323230 33.663244 6.525461 0.000014 -0.000047 -0.000007 df H 23.836183 30.618504 6.560930 0.000132 -0.000015 0.000123 df H 24.968053 33.122011 8.566197 0.000032 -0.000009 -0.000010 df H 10.093532 28.277013 5.656533 -0.000123 -0.000065 0.000043 df H 11.999808 31.059044 5.201279 -0.000096 -0.000050 -0.000064 df H 11.438258 29.847753 8.331601 -0.000152 -0.000154 -0.000013 df H 23.222520 22.936839 1.284888 0.000051 0.000026 0.000000 df H 20.346487 21.289673 1.990588 -0.000046 -0.000111 0.000020 df H 23.241446 20.407699 3.545352 0.000013 -0.000048 -0.000087 df H 30.239224 29.394020 5.953609 -0.000013 0.000028 -0.000030 df H 31.675436 29.963350 8.974166 -0.000044 0.000058 0.000024 df H 28.396694 30.686735 8.490404 -0.000164 0.000070 -0.000249 df H 32.075458 29.364386 17.630821 0.000118 0.000027 -0.000012 df H 32.304286 26.003909 18.020410 0.000023 -0.000046 0.000208 df H 31.303859 27.948281 20.614023 -0.000032 0.000067 0.000034 df H 21.348252 19.865310 24.403228 -0.000021 -0.000020 0.000057 df H 21.404346 22.965002 23.010849 -0.000041 0.000050 0.000061 df H 23.734840 22.086438 25.322678 -0.000030 -0.000072 0.000132 df H 34.113590 22.023635 17.850352 -0.000002 0.000081 0.000006 df H 34.198602 19.350585 19.928830 -0.000008 0.000041 -0.000049 df H 31.486092 21.405110 19.918220 -0.000041 0.000181 -0.000115 df H 28.290197 9.416987 17.898967 0.000059 -0.000058 -0.000026 df H 26.519615 8.237749 20.530750 0.000091 -0.000002 -0.000013 df H 29.608226 9.571537 21.026176 0.000081 -0.000033 -0.000099 df H 28.072385 6.472385 8.762620 0.000027 -0.000083 -0.000085 df H 30.049005 8.332867 6.736497 0.000029 -0.000030 0.000001 df H 26.671893 8.713507 6.625872 -0.000038 0.000037 -0.000058 df H 31.533375 21.827912 5.930878 0.000016 0.000184 0.000156 df H 32.987902 18.806327 5.361596 -0.000066 0.000085 -0.000039 df H 32.185499 19.763960 8.525578 -0.000027 0.000131 0.000021 df H 20.367192 13.178985 1.268496 0.000022 0.000046 -0.000024 df H 20.185491 16.471016 2.048174 -0.000016 0.000016 -0.000008 df H 18.102869 14.253450 3.562233 -0.000069 0.000102 0.000040 df H 22.200779 3.871116 5.893315 -0.000015 -0.000056 -0.000003 df H 21.800091 2.269032 8.857884 0.000053 0.000013 0.000030 df H 24.241142 4.597466 8.504252 0.000051 0.000039 -0.000072 df H 20.427780 3.544150 20.562945 -0.000050 -0.000046 0.000051 df H 21.350071 2.149205 17.608081 0.000040 0.000045 0.000061 df H 18.337588 3.681819 17.894113 -0.000078 0.000003 0.000038 df H 21.045870 14.644555 23.004572 0.000111 -0.000154 0.000065 df H 19.154855 12.950498 25.261602 0.000064 -0.000035 0.000024 df H 18.322604 16.123451 24.402527 0.000032 0.000013 -0.000029 df binding energy -20.8647392Ha -567.75868eV -13093.083kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.4989552Ha Electrostatic = -1.6455093Ha Exchange-correlation = 7.3719476Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3981446Ha ===================== Total DFT-D energy = -18979.0471493Ha Total Energy Binding E Time Iter Ef -18979.047149Ha -20.8647392Ha 14.9m 15 Df binding energy extrapolated to T=0K -20.8647392 Ha -567.75868 eV Evaluating last optimization step: Predicted energy change = -0.485E-04 Ha Actual energy change = -0.779E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.905363 11.217044 9.377697 2 S 7.877140 12.334330 11.263112 3 Au 8.405555 9.812340 4.644329 4 S 6.892305 9.656106 2.761689 5 Au 9.519974 12.878849 7.011526 6 Au 11.370265 13.587062 8.993260 7 Au 7.569105 12.927403 5.005492 8 Au 7.723261 8.129971 7.000752 9 Au 6.192702 9.384648 8.976289 10 Au 8.695635 6.418401 5.016900 11 Au 12.333732 11.874024 7.049891 12 Au 14.745491 10.877696 7.754864 13 Au 11.784237 14.398836 6.254671 14 Au 13.785852 10.628362 5.046845 15 Au 7.196043 11.053273 7.009242 16 S 5.213710 8.152570 10.805485 17 S 15.076625 9.761318 3.196385 18 Au 12.758809 8.964701 7.048014 19 Au 11.570042 10.309307 9.400549 20 S 13.047576 10.637078 11.277516 21 Au 10.667954 11.492550 4.666110 22 S 11.298113 12.863641 2.765136 23 Au 12.418302 7.005881 9.013843 24 S 11.196955 16.586509 5.444563 25 S 10.781009 15.062227 10.810865 26 Au 10.477923 7.056172 7.038862 27 S 13.980629 6.765856 10.843309 28 Au 12.937941 6.241855 6.279636 29 S 15.128869 5.658214 5.485120 30 S 16.737410 9.835955 8.586437 31 Au 8.410985 5.457039 7.726325 32 S 6.511951 4.237242 8.553568 33 S 7.288662 5.769991 3.164328 34 S 7.689121 14.466663 3.143441 35 Au 9.451370 8.455534 9.385494 36 S 9.003409 6.962081 11.232752 37 Au 10.992765 8.692463 4.667812 38 S 11.877215 7.486696 2.764346 39 Au 6.873170 13.646967 7.709462 40 Au 5.266189 9.331193 6.246766 41 S 3.670715 7.715311 5.437933 42 S 6.761582 15.903758 8.524458 43 Au 5.852641 6.199469 9.661465 44 Au 5.476456 6.717570 4.319194 45 Au 8.780701 15.489151 9.648387 46 Au 9.411424 15.530389 4.335063 47 Au 15.359069 8.295348 9.703117 48 Au 15.121416 7.716176 4.353190 49 Au 11.284963 5.457088 3.800560 50 S 10.582836 3.410436 4.730255 51 Au 11.046146 3.750353 7.014172 52 Au 10.266985 5.275089 10.188867 53 S 11.579593 3.526724 9.299997 54 Au 13.364130 13.308870 3.796814 55 S 15.458186 13.832704 4.745459 56 Au 14.891843 14.021996 7.020942 57 Au 13.945647 12.546294 10.235196 58 S 14.777000 14.546631 9.311166 59 Au 5.427628 11.176037 3.799078 60 S 3.996847 12.814668 4.704518 61 Au 4.081370 12.281232 6.996497 62 Au 5.801503 12.108063 10.179713 63 S 3.631632 11.916246 9.278734 64 Au 10.000455 9.995368 7.023057 65 C 2.666032 8.477012 4.102643 66 C 7.111530 3.954033 3.377161 67 C 3.408261 8.319295 10.507544 68 C 7.057150 3.119778 9.904821 69 C 2.723336 13.424146 9.800909 70 C 2.290936 12.347628 4.211078 71 C 7.723163 10.663633 1.468063 72 C 7.824108 11.026048 12.555170 73 C 5.520426 16.013824 9.873326 74 C 11.828773 16.539418 10.507012 75 C 12.324622 17.070299 4.077222 76 C 6.206899 15.531029 3.356673 77 C 11.715093 11.631600 1.466665 78 C 15.839845 15.554366 4.236031 79 C 16.538674 14.658104 9.818973 80 C 11.938788 11.331826 12.568129 81 C 17.449080 10.872899 9.926094 82 C 14.746191 5.124907 10.534668 83 C 14.975127 4.403007 4.153313 84 C 16.737417 10.502161 3.457195 85 C 10.584038 7.696148 1.474475 86 C 11.812523 2.149279 4.209607 87 C 10.748994 1.962210 9.789059 88 C 10.121733 7.587901 12.552939 89 H 2.202232 7.672949 3.517287 90 H 3.280202 9.113161 3.453086 91 H 1.883505 9.075965 4.585402 92 H 6.931432 3.691074 4.425507 93 H 8.048270 3.491275 3.042502 94 H 6.276110 3.617919 2.750242 95 H 2.892051 7.580012 11.133301 96 H 3.161693 8.159304 9.451879 97 H 3.118186 9.336694 10.798987 98 H 7.479023 2.220885 9.437240 99 H 6.177795 2.842470 10.499889 100 H 7.809613 3.601571 10.541127 101 H 2.603981 13.382527 10.891252 102 H 1.738622 13.403341 9.317751 103 H 3.260189 14.332255 9.516618 104 H 2.038719 11.339103 4.548736 105 H 2.229814 12.403093 3.116677 106 H 1.604180 13.076976 4.658868 107 H 7.017870 10.812299 0.640401 108 H 8.584901 10.082879 1.116466 109 H 8.054657 11.630457 1.863207 110 H 8.841605 10.919162 12.949899 111 H 7.476044 10.072206 12.143091 112 H 7.150119 11.358476 13.354494 113 H 5.511360 15.101728 10.482056 114 H 4.540169 16.168252 9.404127 115 H 5.765260 16.883078 10.496947 116 H 11.824242 16.820283 9.447750 117 H 12.852405 16.287039 10.810339 118 H 11.442801 17.364851 11.119026 119 H 11.812945 17.813822 3.453125 120 H 12.613565 16.202615 3.471894 121 H 13.212525 17.527413 4.533036 122 H 5.341267 14.963551 2.993308 123 H 6.350025 16.435738 2.752398 124 H 6.052865 15.794750 4.408893 125 H 12.288828 12.137652 0.679934 126 H 10.766897 11.266010 1.053374 127 H 12.298844 10.799289 1.876119 128 H 16.001908 15.554645 3.150514 129 H 16.761919 15.855922 4.748924 130 H 15.026883 16.238721 4.492928 131 H 16.973601 15.538964 9.329829 132 H 17.094692 13.760676 9.535990 133 H 16.565289 14.789593 10.908471 134 H 11.297009 10.512269 12.913632 135 H 11.326692 12.152556 12.176817 136 H 12.559936 11.687640 13.400184 137 H 18.052134 11.654406 9.446000 138 H 18.097121 10.239889 10.545882 139 H 16.661722 11.327096 10.540268 140 H 14.970528 4.983255 9.471726 141 H 14.033576 4.359229 10.864405 142 H 15.667999 5.065039 11.126573 143 H 14.855266 3.425038 4.636979 144 H 15.901249 4.409564 3.564801 145 H 14.114158 4.610989 3.506261 146 H 16.686743 11.550834 3.138486 147 H 17.456446 9.951880 2.837234 148 H 17.031833 10.458637 4.511542 149 H 10.777854 6.974018 0.671259 150 H 10.681702 8.716086 1.083847 151 H 9.579626 7.542601 1.885052 152 H 11.748146 2.048506 3.118608 153 H 11.536111 1.200720 4.687390 154 H 12.827860 2.432874 4.500256 155 H 10.809915 1.875483 10.881442 156 H 11.297971 1.137310 9.317795 157 H 9.703834 1.948335 9.469157 158 H 11.136995 7.749565 12.173495 159 H 10.136313 6.853108 13.367864 160 H 9.695904 8.532163 12.913261 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.435E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.165385 Norm of Displacement of Cartesian Coordinates: 0.175661 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 34 -18979.0471493 -0.0000779 0.000488 0.027972 Step 34 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.778729E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.487788E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.279717E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.648717Ha -20.4663071Ha 1.52E-02 14.9m 1 Ef -18978.641432Ha -20.4590223Ha 1.19E-02 15.0m 2 Ef -18978.649595Ha -20.4671848Ha 2.43E-03 15.0m 3 Ef -18978.648982Ha -20.4665722Ha 1.18E-03 15.0m 4 Ef -18978.648894Ha -20.4664842Ha 8.30E-04 15.0m 5 Ef -18978.648857Ha -20.4664470Ha 5.56E-04 15.0m 6 Ef -18978.648857Ha -20.4664474Ha 9.09E-05 15.1m 7 Ef -18978.648878Ha -20.4664676Ha 3.88E-05 15.1m 8 Ef -18978.648882Ha -20.4664720Ha 1.83E-05 15.1m 9 Ef -18978.648883Ha -20.4664733Ha 1.10E-05 15.1m 10 Ef -18978.648884Ha -20.4664741Ha 6.65E-06 15.1m 11 Ef -18978.648885Ha -20.4664752Ha 2.30E-06 15.2m 12 Ef -18978.648886Ha -20.4664757Ha 9.98E-07 15.2m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16518Ha -4.495eV 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 16.829712 21.193959 17.721059 -0.001833 -0.001178 0.000458 df S 14.891323 23.298819 21.287915 0.000733 0.001395 -0.000490 df Au 15.885195 18.540021 8.774674 -0.000274 0.001657 -0.000471 df S 13.026066 18.248199 5.216920 0.000679 -0.000476 0.000602 df Au 17.992378 24.333895 13.251548 -0.000201 0.000361 -0.000350 df Au 21.486165 25.674669 16.999718 0.001117 0.003232 0.001325 df Au 14.311942 24.427690 9.455558 -0.001522 0.001995 -0.001383 df Au 14.595129 15.363762 13.231106 -0.000353 -0.000291 0.000214 df Au 11.700430 17.739168 16.961595 -0.002974 -0.000851 0.001857 df Au 16.432183 12.128480 9.481165 -0.001350 -0.003011 -0.001916 df Au 23.304790 22.436809 13.324938 0.000843 -0.000023 0.000212 df Au 27.861271 20.552757 14.655402 -0.002769 -0.000356 0.001705 df Au 22.267181 27.208880 11.825618 -0.001792 -0.003941 -0.001501 df Au 26.045270 20.083769 9.538898 0.002905 0.000580 -0.001529 df Au 13.600745 20.886320 13.243728 -0.000817 0.000247 -0.000046 df S 9.848123 15.418751 20.425660 -0.000724 0.000158 -0.000069 df S 28.482207 18.456683 6.034863 -0.000065 -0.000075 0.000143 df Au 24.109631 16.936389 13.319605 0.000424 0.000084 -0.000054 df Au 21.863407 19.478041 17.764549 0.000214 0.002065 0.000575 df S 24.650874 20.099882 21.313571 -0.000789 -0.001082 -0.000842 df Au 20.159374 21.715828 8.816552 0.001706 -0.000576 -0.000214 df S 21.351810 24.308195 5.225896 -0.001614 0.001426 0.000679 df Au 23.471787 13.230874 17.033334 0.001733 -0.002266 0.001638 df S 21.151211 31.339931 10.288087 0.000188 0.000343 0.000179 df S 20.371151 28.460672 20.436928 0.000289 0.000123 0.000149 df Au 19.803863 13.330125 13.300347 0.000042 -0.000661 -0.000041 df S 26.418561 12.772674 20.495701 0.000383 -0.000766 0.000018 df Au 24.451321 11.790854 11.865278 -0.002581 0.003102 -0.001691 df S 28.589862 10.697786 10.352508 -0.000080 0.000510 0.000326 df S 31.618606 18.582454 16.237120 -0.000720 -0.000087 -0.000434 df Au 15.896639 10.310634 14.594917 0.001633 0.002714 0.001830 df S 12.309184 8.020515 16.176551 -0.000201 0.000402 -0.000175 df S 13.781590 10.899607 5.973394 -0.000016 0.000089 0.000227 df S 14.537405 27.329422 5.932411 -0.000292 0.000504 -0.000017 df Au 17.858405 15.976045 17.734077 0.002105 -0.000800 0.000547 df S 17.015151 13.158220 21.226481 -0.001136 0.000180 -0.000643 df Au 20.775415 16.424218 8.819860 -0.001827 -0.001627 -0.000461 df S 22.446898 14.144190 5.224621 0.000635 0.001111 0.000843 df Au 12.994301 25.787122 14.566517 0.001706 -0.002055 0.001546 df Au 9.952735 17.634851 11.806140 0.004358 0.001042 -0.001446 df S 6.946295 14.579363 10.270494 0.000491 -0.000200 -0.000006 df S 12.781171 30.050281 16.109234 0.000253 -0.000611 -0.000297 df Au 11.057173 11.729491 18.263583 0.000381 -0.000257 -0.000283 df Au 10.360106 12.696956 8.155011 -0.000111 0.000223 0.000158 df Au 16.594580 29.267215 18.236393 -0.000374 0.000385 -0.000207 df Au 17.784340 29.342127 8.187915 -0.000114 -0.000672 0.000045 df Au 29.018634 15.668686 18.347725 0.000297 0.000078 -0.000060 df Au 28.566865 14.590499 8.218018 -0.000162 -0.000005 0.000070 df Au 21.327937 10.306938 7.178452 0.001136 -0.000684 -0.000919 df S 20.005726 6.435353 8.929571 -0.000735 0.000164 0.000265 df Au 20.874541 7.084051 13.247117 -0.000022 0.000128 -0.000186 df Au 19.400157 9.967940 19.253579 -0.000001 0.000383 0.000170 df S 21.873989 6.660127 17.570692 0.000192 -0.000323 0.000179 df Au 25.252825 25.154484 7.177946 0.001057 -0.002137 -0.001366 df S 29.207981 26.147763 8.969764 -0.000335 0.000934 0.000552 df Au 28.134850 26.497381 13.270351 -0.000111 0.000267 0.000103 df Au 26.349430 23.706475 19.341809 0.001599 -0.000369 0.000976 df S 27.925164 27.486716 17.599847 -0.000832 0.000052 -0.000436 df Au 10.259637 21.119308 7.180514 -0.000877 -0.000590 -0.000709 df S 7.552996 24.214016 8.890126 0.000135 0.000468 0.000167 df Au 7.719468 23.212856 13.224679 0.000072 0.000179 0.000152 df Au 10.965919 22.888279 19.241345 0.000265 -0.001297 0.000101 df S 6.864340 22.533758 17.539662 0.000031 0.000393 0.000101 df Au 18.898736 18.884804 13.270805 -0.000308 0.000285 0.000180 df C 5.040567 16.018134 7.749591 -0.000157 -0.000030 -0.000154 df C 13.446741 7.465212 6.374927 -0.000251 -0.000390 -0.000020 df C 6.435612 15.737319 19.864870 0.000159 -0.000280 0.000130 df C 13.336672 5.913187 18.735855 -0.000209 0.000269 0.000137 df C 5.149124 25.388818 18.517638 -0.000217 0.000255 -0.000206 df C 4.327824 23.323534 7.965811 0.000171 0.000307 0.000194 df C 14.597434 20.153426 2.773418 -0.000219 0.000063 0.000289 df C 14.783212 20.825734 23.729067 0.000076 -0.000053 -0.000093 df C 10.434522 30.255865 18.659548 0.000395 0.000053 0.000274 df C 22.354730 31.252228 19.864932 -0.000389 -0.000130 0.000144 df C 23.287358 32.258033 7.709186 -0.000168 0.000015 -0.000247 df C 11.731041 29.335799 6.323703 0.000441 0.000290 0.000046 df C 22.145250 21.980436 2.771512 -0.000003 0.000107 0.000139 df C 29.925403 29.405301 8.014031 0.000144 0.000108 0.000361 df C 31.259180 27.690826 18.547911 0.000043 0.000025 -0.000324 df C 22.551753 21.415879 23.749836 0.000207 0.000293 -0.000267 df C 32.966207 20.544438 18.766623 0.000259 -0.000281 0.000288 df C 27.865311 9.672536 19.908482 -0.000311 0.000330 -0.000048 df C 28.299867 8.323089 7.835858 -0.000089 -0.000238 -0.000248 df C 31.620723 19.863559 6.521958 0.000520 -0.000031 -0.000193 df C 20.001356 14.546186 2.789035 0.000013 -0.000223 0.000189 df C 22.338502 4.055729 7.955468 0.000068 -0.000031 0.000227 df C 20.294792 3.707289 18.492128 -0.000072 -0.000019 0.000081 df C 19.134797 14.338535 23.716627 -0.000333 0.000123 -0.000261 df H 4.171074 14.496730 6.640793 -0.000001 0.000002 0.000076 df H 6.196988 17.228309 6.526576 0.000006 -0.000000 0.000003 df H 3.556837 17.140152 8.665611 0.000011 0.000036 0.000012 df H 13.109339 6.969216 8.356639 0.000069 -0.000007 0.000024 df H 15.216271 6.593543 5.738211 0.000065 0.000035 0.000073 df H 11.865117 6.832565 5.192987 0.000059 -0.000008 -0.000030 df H 5.459945 14.340310 21.047152 -0.000027 0.000017 0.000005 df H 5.968992 15.437974 17.869757 -0.000042 0.000059 -0.000022 df H 5.890553 17.659839 20.418653 -0.000008 0.000059 -0.000119 df H 14.131850 4.211933 17.855366 0.000143 -0.000055 0.000015 df H 11.673608 5.393947 19.860373 0.000010 -0.000146 -0.000098 df H 14.760259 6.824558 19.935617 0.000069 -0.000049 -0.000040 df H 4.923253 25.315562 20.578099 0.000025 0.000004 0.000019 df H 3.288969 25.346538 17.603413 0.000066 0.000029 0.000041 df H 6.164894 27.102145 17.974766 0.000122 0.000037 0.000155 df H 3.854069 21.421575 8.617712 -0.000067 -0.000046 -0.000062 df H 4.212607 23.411733 5.897100 0.000012 -0.000193 -0.000033 df H 3.030854 24.706482 8.804936 -0.000008 -0.000014 -0.000053 df H 13.263151 20.438669 1.211265 0.000095 -0.000205 -0.000184 df H 16.223315 19.054221 2.106095 0.000103 -0.000004 0.000021 df H 15.225650 21.979226 3.521508 -0.000031 0.000037 -0.000030 df H 16.702701 20.628606 24.484990 0.000017 -0.000032 0.000007 df H 14.133520 19.022152 22.946360 -0.000119 -0.000015 0.000067 df H 13.500160 21.452267 25.232152 0.000009 0.000017 0.000032 df H 10.413955 28.527559 19.802554 -0.000181 -0.000089 -0.000180 df H 8.583410 30.555464 17.773000 -0.000089 0.000049 -0.000010 df H 10.902262 31.892211 19.844665 -0.000037 -0.000010 -0.000005 df H 22.347635 31.782689 17.863259 0.000094 0.000023 -0.000069 df H 24.287805 30.772927 20.440230 0.000095 -0.000032 -0.000126 df H 21.625262 32.811507 21.022041 0.000031 0.000055 -0.000014 df H 22.322949 33.667255 6.532640 0.000023 -0.000005 0.000026 df H 23.832422 30.620580 6.561679 0.000061 -0.000015 0.000094 df H 24.964307 33.119198 8.574973 0.000020 0.000048 0.000006 df H 10.098531 28.255817 5.641066 -0.000118 -0.000072 0.000050 df H 11.998930 31.040014 5.173307 -0.000091 -0.000083 -0.000074 df H 11.437715 29.843014 8.309581 -0.000126 -0.000134 -0.000009 df H 23.232422 22.938054 1.287961 0.000037 0.000036 0.000023 df H 20.354574 21.290548 1.987221 -0.000045 -0.000093 0.000051 df H 23.246648 20.407567 3.547465 -0.000007 -0.000042 -0.000069 df H 30.226450 29.411118 5.961979 -0.000029 0.000007 -0.000023 df H 31.670148 29.972287 8.980652 -0.000057 0.000015 0.000009 df H 28.389515 30.695790 8.507436 -0.000170 0.000058 -0.000266 df H 32.076442 29.359349 17.627139 0.000033 -0.000009 -0.000025 df H 32.305564 25.996610 17.999278 0.000006 -0.000067 0.000204 df H 31.319863 27.927835 20.607816 -0.000004 0.000037 0.000041 df H 21.338721 19.866911 24.401683 -0.000038 -0.000032 0.000017 df H 21.395214 22.964513 23.005757 -0.000063 -0.000029 0.000017 df H 23.723959 22.089516 25.322684 -0.000018 -0.000124 0.000125 df H 34.106129 22.019624 17.857388 -0.000020 0.000073 0.000004 df H 34.190282 19.347592 19.937580 -0.000037 0.000030 -0.000080 df H 31.479038 21.404068 19.927108 -0.000042 0.000157 -0.000124 df H 28.291518 9.407881 17.900015 0.000081 -0.000030 -0.000003 df H 26.517928 8.225382 20.529528 0.000112 0.000002 0.000060 df H 29.605763 9.556929 21.029340 0.000074 -0.000064 -0.000045 df H 28.088317 6.474670 8.752924 0.000037 -0.000059 -0.000034 df H 30.044987 8.345151 6.716363 0.000032 -0.000023 0.000051 df H 26.664733 8.708512 6.622116 -0.000003 0.000068 0.000007 df H 31.516661 21.844271 5.919348 -0.000092 0.000071 0.000137 df H 32.978138 18.825354 5.347705 -0.000121 0.000053 0.000000 df H 32.180037 19.780444 8.513350 -0.000050 0.000032 -0.000006 df H 20.370954 13.190172 1.263954 0.000065 0.000083 -0.000119 df H 20.183301 16.476800 2.058850 0.000028 -0.000018 -0.000062 df H 18.104011 14.249106 3.563566 -0.000024 0.000106 0.000028 df H 22.221922 3.861106 5.893820 0.000003 -0.000053 -0.000016 df H 21.817927 2.263908 8.860469 0.000030 0.000037 0.000009 df H 24.254554 4.597905 8.507664 0.000050 0.000055 -0.000107 df H 20.406196 3.543841 20.556460 -0.000024 -0.000007 0.000003 df H 21.329958 2.146056 17.602996 0.000018 0.000046 0.000024 df H 18.321152 3.685479 17.882919 -0.000061 -0.000023 -0.000027 df H 21.053874 14.636287 22.997558 0.000139 -0.000148 0.000083 df H 19.159687 12.952732 25.259184 0.000075 -0.000037 0.000054 df H 18.337970 16.127310 24.395788 0.000053 0.000075 0.000003 df binding energy -20.8648072Ha -567.76053eV -13093.126kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.5106129Ha Electrostatic = -1.6333642Ha Exchange-correlation = 7.3715791Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3983315Ha ===================== Total DFT-D energy = -18979.0472173Ha Total Energy Binding E Time Iter Ef -18979.047217Ha -20.8648072Ha 15.3m 14 Df binding energy extrapolated to T=0K -20.8648072 Ha -567.76053 eV Evaluating last optimization step: Predicted energy change = -0.435E-04 Ha Actual energy change = -0.680E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.905900 11.215360 9.377581 2 S 7.880149 12.329204 11.265080 3 Au 8.406083 9.810957 4.643357 4 S 6.893097 9.656531 2.760675 5 Au 9.521156 12.876943 7.012417 6 Au 11.369989 13.586450 8.995863 7 Au 7.573554 12.926577 5.003666 8 Au 7.723410 8.130153 7.001600 9 Au 6.191601 9.387163 8.975690 10 Au 8.695537 6.418115 5.017216 11 Au 12.332364 11.873048 7.051253 12 Au 14.743550 10.876051 7.755305 13 Au 11.783285 14.398319 6.257848 14 Au 13.782564 10.627873 5.047767 15 Au 7.197204 11.052564 7.008279 16 S 5.211402 8.159252 10.808794 17 S 15.072135 9.766856 3.193512 18 Au 12.758267 8.962351 7.048431 19 Au 11.569617 10.307336 9.400594 20 S 13.044681 10.636400 11.278656 21 Au 10.667881 11.491521 4.665519 22 S 11.298891 12.863343 2.765425 23 Au 12.420735 7.001477 9.013652 24 S 11.192739 16.584377 5.444221 25 S 10.779949 15.060739 10.814757 26 Au 10.479753 7.053998 7.038240 27 S 13.980101 6.759008 10.845858 28 Au 12.939082 6.239451 6.278835 29 S 15.129103 5.661025 5.478311 30 S 16.731846 9.833411 8.592314 31 Au 8.412139 5.456153 7.723298 32 S 6.513740 4.244274 8.560262 33 S 7.292904 5.767824 3.160984 34 S 7.692863 14.462107 3.139297 35 Au 9.450261 8.454159 9.384469 36 S 9.004030 6.963030 11.232570 37 Au 10.993876 8.691322 4.667269 38 S 11.878387 7.484783 2.764750 39 Au 6.876288 13.645957 7.708269 40 Au 5.266760 9.331962 6.247540 41 S 3.675821 7.715066 5.434911 42 S 6.763505 15.901924 8.524639 43 Au 5.851204 6.206979 9.664672 44 Au 5.482332 6.718940 4.315446 45 Au 8.781473 15.487543 9.650284 46 Au 9.411068 15.527185 4.332858 47 Au 15.356000 8.291511 9.709198 48 Au 15.116934 7.720960 4.348788 49 Au 11.286258 5.454197 3.798673 50 S 10.586574 3.405442 4.725325 51 Au 11.046331 3.748718 7.010073 52 Au 10.266121 5.274807 10.188555 53 S 11.575216 3.524388 9.298010 54 Au 13.363220 13.311179 3.798406 55 S 15.456198 13.836800 4.746595 56 Au 14.888322 14.021810 7.022367 57 Au 13.943518 12.544926 10.235245 58 S 14.777361 14.545344 9.313438 59 Au 5.429166 11.175856 3.799764 60 S 3.996873 12.813506 4.704452 61 Au 4.084967 12.283714 6.998199 62 Au 5.802915 12.111956 10.182081 63 S 3.632452 11.924351 9.281590 64 Au 10.000781 9.993408 7.022607 65 C 2.667353 8.476431 4.100907 66 C 7.115709 3.950420 3.373466 67 C 3.405579 8.327830 10.512036 68 C 7.057463 3.129124 9.914588 69 C 2.724799 13.435184 9.799112 70 C 2.290186 12.342283 4.215326 71 C 7.724629 10.664734 1.467630 72 C 7.822939 11.020504 12.556881 73 C 5.521711 16.010714 9.874208 74 C 11.829614 16.537967 10.512069 75 C 12.323139 17.070216 4.079526 76 C 6.207800 15.523836 3.346360 77 C 11.718762 11.631546 1.466621 78 C 15.835841 15.560615 4.240843 79 C 16.541646 14.653354 9.815132 80 C 11.933874 11.332795 12.567872 81 C 17.444966 10.871648 9.930869 82 C 14.745687 5.118486 10.535115 83 C 14.975645 4.404389 4.146557 84 C 16.732966 10.511343 3.451272 85 C 10.584262 7.697510 1.475894 86 C 11.821026 2.146199 4.209853 87 C 10.739541 1.961813 9.785613 88 C 10.125698 7.587626 12.550298 89 H 2.207237 7.671339 3.514157 90 H 3.279305 9.116828 3.453715 91 H 1.882197 9.070178 4.585644 92 H 6.937164 3.687950 4.422143 93 H 8.052104 3.489153 3.036530 94 H 6.278750 3.615638 2.748010 95 H 2.889278 7.588565 11.137673 96 H 3.158654 8.169424 9.456268 97 H 3.117146 9.345184 10.805086 98 H 7.478253 2.228859 9.448653 99 H 6.177407 2.854354 10.509657 100 H 7.810793 3.611401 10.549474 101 H 2.605273 13.396418 10.889461 102 H 1.740447 13.412810 9.315325 103 H 3.262321 14.341837 9.511836 104 H 2.039485 11.335809 4.560297 105 H 2.229216 12.388955 3.120611 106 H 1.603859 13.074107 4.659372 107 H 7.018557 10.815678 0.640974 108 H 8.585009 10.083060 1.114497 109 H 8.057067 11.630905 1.863502 110 H 8.838689 10.916188 12.956899 111 H 7.479137 10.066090 12.142691 112 H 7.143977 11.352051 13.352280 113 H 5.510828 15.096134 10.479060 114 H 4.542145 16.169255 9.405067 115 H 5.769229 16.876631 10.501344 116 H 11.825859 16.818675 9.452830 117 H 12.852553 16.284332 10.816504 118 H 11.443596 17.363102 11.124385 119 H 11.812796 17.815944 3.456924 120 H 12.611574 16.203713 3.472291 121 H 13.210542 17.525925 4.537680 122 H 5.343913 14.952334 2.985124 123 H 6.349560 16.425668 2.737596 124 H 6.052578 15.792243 4.397241 125 H 12.294069 12.138295 0.681560 126 H 10.771177 11.266473 1.051592 127 H 12.301596 10.799219 1.877238 128 H 15.995148 15.563693 3.154943 129 H 16.759121 15.860651 4.752356 130 H 15.023084 16.243512 4.501941 131 H 16.974122 15.536299 9.327880 132 H 17.095368 13.756814 9.524808 133 H 16.573758 14.778774 10.905187 134 H 11.291965 10.513116 12.912814 135 H 11.321859 12.152297 12.174122 136 H 12.554178 11.689269 13.400187 137 H 18.048186 11.652283 9.449723 138 H 18.092718 10.238305 10.550513 139 H 16.657989 11.326545 10.544972 140 H 14.971227 4.978436 9.472280 141 H 14.032683 4.352685 10.863759 142 H 15.666695 5.057309 11.128248 143 H 14.863697 3.426248 4.631848 144 H 15.899122 4.416064 3.554146 145 H 14.110369 4.608346 3.504273 146 H 16.677899 11.559490 3.132384 147 H 17.451279 9.961948 2.829883 148 H 17.028942 10.467360 4.505071 149 H 10.779845 6.979938 0.668855 150 H 10.680543 8.719147 1.089497 151 H 9.580230 7.540302 1.885758 152 H 11.759335 2.043209 3.118875 153 H 11.545550 1.198009 4.688758 154 H 12.834957 2.433107 4.502062 155 H 10.798494 1.875320 10.878010 156 H 11.287328 1.135644 9.315104 157 H 9.695136 1.950271 9.463233 158 H 11.141230 7.745189 12.169784 159 H 10.138869 6.854291 13.366584 160 H 9.704036 8.534205 12.909695 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.389E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.153145 Norm of Displacement of Cartesian Coordinates: 0.156210 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 35 -18979.0472173 -0.0000680 0.000620 0.025276 Step 35 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.680125E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.620179E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.252760E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.648641Ha -20.4662314Ha 1.52E-02 15.4m 1 Ef -18978.641340Ha -20.4589304Ha 1.19E-02 15.4m 2 Ef -18978.649504Ha -20.4670938Ha 2.43E-03 15.4m 3 Ef -18978.648885Ha -20.4664752Ha 1.18E-03 15.4m 4 Ef -18978.648797Ha -20.4663871Ha 8.30E-04 15.4m 5 Ef -18978.648760Ha -20.4663495Ha 5.56E-04 15.5m 6 Ef -18978.648760Ha -20.4663495Ha 9.09E-05 15.5m 7 Ef -18978.648780Ha -20.4663697Ha 3.88E-05 15.5m 8 Ef -18978.648784Ha -20.4663741Ha 1.82E-05 15.5m 9 Ef -18978.648785Ha -20.4663754Ha 1.09E-05 15.5m 10 Ef -18978.648786Ha -20.4663762Ha 6.56E-06 15.6m 11 Ef -18978.648787Ha -20.4663774Ha 2.25E-06 15.6m 12 Ef -18978.648788Ha -20.4663779Ha 9.63E-07 15.6m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16523Ha -4.496eV Energy of Lowest Unoccupied Molecular Orbital: -0.11415Ha -3.106eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.830955 21.190866 17.721201 -0.001681 -0.001238 0.000398 df S 14.896002 23.290909 21.292148 0.000846 0.001290 -0.000471 df Au 15.885096 18.536303 8.772858 -0.000259 0.001651 -0.000424 df S 13.027524 18.246414 5.212810 0.000535 -0.000448 0.000636 df Au 17.995015 24.330041 13.254273 -0.000160 0.000336 -0.000346 df Au 21.487244 25.674518 17.003705 0.001165 0.003187 0.001327 df Au 14.318814 24.425578 9.454343 -0.001458 0.002082 -0.001488 df Au 14.595235 15.365045 13.232405 -0.000327 -0.000202 0.000216 df Au 11.696678 17.742797 16.960304 -0.002921 -0.000763 0.001655 df Au 16.431558 12.128931 9.482043 -0.001357 -0.002934 -0.001761 df Au 23.301579 22.434818 13.326861 0.000793 -0.000042 0.000159 df Au 27.857974 20.550325 14.657172 -0.002761 -0.000331 0.001718 df Au 22.267467 27.208296 11.831091 -0.001757 -0.004046 -0.001381 df Au 26.039097 20.083297 9.540104 0.002838 0.000533 -0.001492 df Au 13.602024 20.884423 13.242769 -0.000913 0.000092 -0.000012 df S 9.842374 15.427814 20.429717 -0.000690 -0.000104 -0.000039 df S 28.474221 18.464171 6.030525 -0.000104 -0.000141 0.000138 df Au 24.107432 16.932662 13.319796 0.000353 0.000108 -0.000076 df Au 21.862345 19.475127 17.763806 0.000072 0.002074 0.000467 df S 24.648122 20.100494 21.314289 -0.000649 -0.001105 -0.000939 df Au 20.157760 21.713136 8.814682 0.001652 -0.000601 -0.000180 df S 21.352546 24.308432 5.226314 -0.001542 0.001528 0.000848 df Au 23.475639 13.223517 17.032061 0.001777 -0.002273 0.001685 df S 21.145435 31.335312 10.284612 -0.000145 0.000247 -0.000074 df S 20.371731 28.459861 20.442216 -0.000004 0.000056 0.000105 df Au 19.806480 13.327056 13.298978 0.000070 -0.000711 -0.000127 df S 26.418404 12.763184 20.497328 0.000584 -0.000575 -0.000129 df Au 24.452658 11.786620 11.863221 -0.002676 0.003081 -0.001609 df S 28.589966 10.700145 10.340716 -0.000006 0.000446 0.000326 df S 31.611758 18.580573 16.247900 -0.000769 -0.000225 -0.000403 df Au 15.897440 10.309816 14.590665 0.001635 0.002723 0.001612 df S 12.311639 8.030301 16.187803 -0.000100 0.000512 -0.000099 df S 13.788905 10.896540 5.967354 -0.000103 0.000155 0.000186 df S 14.542597 27.320842 5.927434 -0.000081 0.000632 0.000200 df Au 17.857128 15.974253 17.733533 0.002068 -0.000685 0.000565 df S 17.017718 13.159962 21.229181 -0.001172 0.000261 -0.000637 df Au 20.775488 16.422226 8.818312 -0.001846 -0.001593 -0.000447 df S 22.445462 14.142068 5.222390 0.000740 0.000997 0.000899 df Au 12.998391 25.785261 14.566530 0.001742 -0.002099 0.001509 df Au 9.952088 17.635882 11.806365 0.004364 0.001084 -0.001383 df S 6.952622 14.579327 10.262852 0.000533 -0.000187 0.000156 df S 12.783327 30.047590 16.113684 0.000353 -0.000586 -0.000406 df Au 11.052952 11.740780 18.267907 0.000355 -0.000105 -0.000308 df Au 10.368522 12.697793 8.147384 0.000050 0.000262 0.000101 df Au 16.596790 29.265285 18.241857 -0.000258 0.000309 -0.000113 df Au 17.784389 29.336046 8.183839 -0.000029 -0.000738 0.000117 df Au 29.014763 15.663550 18.356294 0.000123 -0.000010 0.000050 df Au 28.560408 14.596364 8.210394 -0.000272 0.000154 0.000057 df Au 21.329398 10.303723 7.174589 0.001109 -0.000654 -0.000885 df S 20.013800 6.429171 8.922348 -0.000765 0.000246 0.000152 df Au 20.875457 7.081964 13.241207 0.000030 0.000111 -0.000228 df Au 19.397219 9.966059 19.254391 0.000020 0.000282 0.000218 df S 21.866013 6.657095 17.567561 0.000190 -0.000221 0.000196 df Au 25.250548 25.159305 7.180009 0.001087 -0.002073 -0.001334 df S 29.202918 26.153141 8.973070 -0.000495 0.000829 0.000519 df Au 28.128480 26.497602 13.273917 -0.000129 0.000206 0.000100 df Au 26.346712 23.707659 19.342871 0.001517 -0.000319 0.000864 df S 27.927155 27.487262 17.604533 -0.000902 0.000039 -0.000411 df Au 10.264034 21.116204 7.180766 -0.000792 -0.000579 -0.000642 df S 7.556445 24.208315 8.890552 0.000288 0.000394 0.000079 df Au 7.728963 23.213694 13.227343 0.000128 0.000145 0.000156 df Au 10.966185 22.895172 19.248843 0.000175 -0.001204 0.000092 df S 6.865669 22.546168 17.543434 0.000041 0.000298 0.000072 df Au 18.898770 18.881526 13.269889 -0.000275 0.000266 0.000224 df C 5.044583 16.018951 7.742418 -0.000279 0.000184 -0.000389 df C 13.455391 7.460350 6.367396 -0.000023 -0.000829 -0.000032 df C 6.429013 15.752362 19.872894 -0.000062 -0.000159 0.000028 df C 13.337715 5.925207 18.750519 -0.000137 0.000050 0.000269 df C 5.149803 25.406046 18.509218 -0.000255 0.000440 0.000015 df C 4.328034 23.314803 7.975276 -0.000178 0.000387 0.000046 df C 14.598605 20.153594 2.769591 0.000066 -0.000030 0.000146 df C 14.783628 20.817910 23.733506 -0.000009 -0.000110 0.000105 df C 10.434670 30.250465 18.664360 -0.000004 0.000063 0.000329 df C 22.359540 31.251795 19.875266 -0.000027 0.000156 -0.000026 df C 23.287459 32.254678 7.710743 0.000069 -0.000064 -0.000185 df C 11.730471 29.321753 6.307941 0.000152 0.000133 0.000002 df C 22.150533 21.983265 2.768886 0.000082 -0.000075 -0.000093 df C 29.920440 29.413459 8.023765 0.000135 0.000291 0.000218 df C 31.265627 27.686543 18.541363 0.000255 0.000135 -0.000175 df C 22.546622 21.415284 23.751470 0.000018 0.000371 0.000081 df C 32.956646 20.547828 18.775403 0.000278 0.000005 0.000262 df C 27.864388 9.662008 19.910155 -0.000228 0.000201 -0.000172 df C 28.299208 8.323260 7.825242 -0.000098 -0.000415 -0.000448 df C 31.611547 19.877210 6.515200 0.000668 0.000384 -0.000114 df C 19.996793 14.547296 2.789449 -0.000175 -0.000088 0.000214 df C 22.352888 4.051280 7.956975 0.000140 -0.000144 0.000243 df C 20.279755 3.705939 18.483875 -0.000153 -0.000063 0.000221 df C 19.144101 14.339210 23.714197 -0.000238 -0.000008 -0.000257 df H 4.181495 14.496727 6.629715 -0.000029 -0.000018 0.000120 df H 6.199420 17.235523 6.524741 0.000005 -0.000046 0.000082 df H 3.556016 17.132905 8.660034 0.000024 -0.000018 0.000025 df H 13.119770 6.964492 8.349326 -0.000008 0.000052 0.000005 df H 15.224029 6.590974 5.726396 -0.000001 0.000135 0.000036 df H 11.871108 6.829976 5.187878 0.000013 0.000053 0.000017 df H 5.453629 14.354686 21.054558 0.000008 0.000036 0.000045 df H 5.960755 15.456817 17.877749 0.000014 0.000041 -0.000009 df H 5.888315 17.674321 20.432222 0.000016 0.000014 -0.000048 df H 14.129217 4.221822 17.871277 0.000137 -0.000005 -0.000023 df H 11.673857 5.411330 19.876193 0.000012 -0.000100 -0.000106 df H 14.763142 6.836814 19.947863 0.000044 -0.000033 -0.000048 df H 4.921328 25.340838 20.569478 0.000028 -0.000019 -0.000025 df H 3.291106 25.359366 17.591946 0.000068 0.000029 -0.000018 df H 6.165690 27.116750 17.958872 0.000084 0.000008 0.000079 df H 3.855747 21.416590 8.639019 -0.000038 -0.000052 -0.000023 df H 4.210933 23.391777 5.906458 0.000088 -0.000254 0.000002 df H 3.034924 24.703045 8.811240 0.000062 -0.000028 0.000007 df H 13.260227 20.445503 1.212159 0.000032 -0.000115 -0.000106 df H 16.220690 19.052811 2.096649 0.000027 0.000016 0.000048 df H 15.229535 21.977434 3.520051 -0.000119 0.000055 -0.000065 df H 16.700782 20.626485 24.496893 0.000012 0.000004 0.000000 df H 14.142415 19.012925 22.947368 -0.000016 -0.000004 0.000002 df H 13.492857 21.442285 25.230697 0.000017 0.000041 -0.000000 df H 10.413262 28.519315 19.802979 -0.000089 -0.000050 -0.000145 df H 8.584829 30.555388 17.777702 -0.000031 0.000058 -0.000025 df H 10.906451 31.882054 19.854416 0.000023 -0.000075 0.000045 df H 22.353852 31.783741 17.874259 0.000028 -0.000020 -0.000025 df H 24.290638 30.769851 20.454098 0.000022 -0.000023 -0.000049 df H 21.628697 32.808945 21.034216 0.000029 -0.000006 0.000031 df H 22.325643 33.666860 6.535398 0.000006 0.000019 0.000026 df H 23.831413 30.618684 6.560577 -0.000021 -0.000010 0.000032 df H 24.963285 33.113720 8.580463 -0.000018 0.000093 0.000013 df H 10.101536 28.235176 5.627908 -0.000057 -0.000048 0.000036 df H 11.997032 31.021609 5.150845 -0.000048 -0.000080 -0.000052 df H 11.435791 29.837510 8.291484 -0.000044 -0.000050 -0.000001 df H 23.240016 22.943263 1.288714 -0.000005 0.000031 0.000024 df H 20.360857 21.295526 1.980840 -0.000023 -0.000036 0.000054 df H 23.250490 20.409998 3.545844 -0.000012 -0.000008 -0.000023 df H 30.216134 29.425410 5.971081 0.000008 -0.000010 0.000000 df H 31.668232 29.975373 8.987845 -0.000079 -0.000003 0.000023 df H 28.387269 30.702698 8.527853 -0.000135 0.000020 -0.000205 df H 32.077251 29.359251 17.623763 -0.000048 -0.000068 -0.000053 df H 32.308290 25.994924 17.977630 -0.000029 -0.000071 0.000141 df H 31.336829 27.912439 20.602026 0.000026 0.000037 0.000020 df H 21.335315 19.864909 24.402680 -0.000042 -0.000020 -0.000037 df H 21.389050 22.961816 23.005034 -0.000039 -0.000078 -0.000026 df H 23.718994 22.090918 25.323087 0.000008 -0.000127 0.000058 df H 34.096137 22.022114 17.864640 -0.000010 0.000021 -0.000005 df H 34.180824 19.352599 19.948090 -0.000058 -0.000000 -0.000064 df H 31.468309 21.406275 19.935113 -0.000018 0.000070 -0.000085 df H 28.292519 9.398325 17.902117 0.000050 0.000002 0.000017 df H 26.514615 8.216338 20.529833 0.000087 0.000001 0.000112 df H 29.602680 9.545131 21.034236 0.000044 -0.000057 0.000011 df H 28.100152 6.475376 8.746115 0.000013 -0.000000 0.000032 df H 30.039342 8.352597 6.698434 0.000020 -0.000008 0.000076 df H 26.656840 8.701329 6.619455 0.000036 0.000063 0.000066 df H 31.501848 21.856517 5.910490 -0.000154 -0.000057 0.000077 df H 32.969386 18.839966 5.340471 -0.000114 0.000008 0.000019 df H 32.172301 19.793790 8.506043 -0.000039 -0.000094 -0.000034 df H 20.369387 13.197427 1.259460 0.000078 0.000073 -0.000145 df H 20.174322 16.480560 2.065553 0.000054 -0.000047 -0.000087 df H 18.100919 14.241950 3.563909 0.000034 0.000054 0.000004 df H 22.241529 3.853481 5.895372 0.000014 -0.000047 -0.000008 df H 21.832068 2.260383 8.863594 0.000020 0.000044 0.000017 df H 24.266596 4.597172 8.513400 0.000041 0.000063 -0.000107 df H 20.387258 3.541288 20.548141 -0.000010 0.000029 -0.000041 df H 21.313152 2.143226 17.595035 -0.000018 0.000011 -0.000013 df H 18.307589 3.688087 17.870152 -0.000016 -0.000038 -0.000081 df H 21.062377 14.632121 22.991304 0.000101 -0.000098 0.000064 df H 19.167616 12.956283 25.259177 0.000030 -0.000002 0.000064 df H 18.352944 16.131268 24.391538 0.000071 0.000104 0.000008 df binding energy -20.8648664Ha -567.76214eV -13093.163kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.5152915Ha Electrostatic = -1.6282296Ha Exchange-correlation = 7.3712210Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3984885Ha ===================== Total DFT-D energy = -18979.0472765Ha Total Energy Binding E Time Iter Ef -18979.047276Ha -20.8648664Ha 15.7m 14 Df binding energy extrapolated to T=0K -20.8648664 Ha -567.76214 eV Evaluating last optimization step: Predicted energy change = -0.389E-04 Ha Actual energy change = -0.592E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.906558 11.213723 9.377656 2 S 7.882625 12.325018 11.267319 3 Au 8.406031 9.808989 4.642396 4 S 6.893869 9.655586 2.758500 5 Au 9.522552 12.874903 7.013859 6 Au 11.370560 13.586370 8.997973 7 Au 7.577190 12.925459 5.003023 8 Au 7.723466 8.130832 7.002287 9 Au 6.189615 9.389084 8.975006 10 Au 8.695206 6.418354 5.017681 11 Au 12.330665 11.871995 7.052271 12 Au 14.741805 10.874764 7.756242 13 Au 11.783436 14.398010 6.260744 14 Au 13.779297 10.627623 5.048406 15 Au 7.197881 11.051561 7.007772 16 S 5.208360 8.164047 10.810940 17 S 15.067909 9.770818 3.191216 18 Au 12.757104 8.960379 7.048532 19 Au 11.569055 10.305793 9.400201 20 S 13.043224 10.636723 11.279036 21 Au 10.667027 11.490097 4.664529 22 S 11.299281 12.863468 2.765646 23 Au 12.422773 6.997584 9.012979 24 S 11.189683 16.581933 5.442382 25 S 10.780256 15.060310 10.817555 26 Au 10.481138 7.052374 7.037516 27 S 13.980017 6.753986 10.846719 28 Au 12.939790 6.237211 6.277746 29 S 15.129159 5.662273 5.472071 30 S 16.728222 9.832416 8.598019 31 Au 8.412563 5.455720 7.721047 32 S 6.515039 4.249453 8.566216 33 S 7.296774 5.766201 3.157788 34 S 7.695611 14.457567 3.136663 35 Au 9.449585 8.453210 9.384181 36 S 9.005389 6.963952 11.233999 37 Au 10.993915 8.690268 4.666450 38 S 11.877627 7.483660 2.763570 39 Au 6.878452 13.644973 7.708275 40 Au 5.266418 9.332507 6.247659 41 S 3.679169 7.715047 5.430867 42 S 6.764645 15.900500 8.526994 43 Au 5.848970 6.212953 9.666960 44 Au 5.486785 6.719383 4.311410 45 Au 8.782643 15.486522 9.653175 46 Au 9.411093 15.523967 4.330701 47 Au 15.353952 8.288794 9.713733 48 Au 15.113517 7.724063 4.344753 49 Au 11.287031 5.452495 3.796629 50 S 10.590847 3.402171 4.721503 51 Au 11.046816 3.747614 7.006945 52 Au 10.264566 5.273811 10.188985 53 S 11.570996 3.522783 9.296353 54 Au 13.362014 13.313731 3.799497 55 S 15.453519 13.839646 4.748344 56 Au 14.884950 14.021927 7.024254 57 Au 13.942080 12.545553 10.235806 58 S 14.778414 14.545633 9.315917 59 Au 5.431493 11.174214 3.799898 60 S 3.998698 12.810489 4.704677 61 Au 4.089991 12.284158 6.999608 62 Au 5.803055 12.115603 10.186049 63 S 3.633156 11.930918 9.283586 64 Au 10.000799 9.991673 7.022123 65 C 2.669478 8.476864 4.097111 66 C 7.120286 3.947847 3.369481 67 C 3.402087 8.335791 10.516283 68 C 7.058015 3.135485 9.922347 69 C 2.725159 13.444300 9.794656 70 C 2.290297 12.337663 4.220335 71 C 7.725249 10.664823 1.465604 72 C 7.823159 11.016364 12.559231 73 C 5.521790 16.007857 9.876754 74 C 11.832159 16.537737 10.517538 75 C 12.323193 17.068441 4.080350 76 C 6.207498 15.516403 3.338019 77 C 11.721557 11.633043 1.465231 78 C 15.833215 15.564932 4.245994 79 C 16.545057 14.651088 9.811667 80 C 11.931159 11.332480 12.568737 81 C 17.439906 10.873442 9.935515 82 C 14.745199 5.112915 10.536000 83 C 14.975296 4.404480 4.140940 84 C 16.728110 10.518566 3.447695 85 C 10.581847 7.698098 1.476113 86 C 11.828639 2.143845 4.210650 87 C 10.731584 1.961098 9.781246 88 C 10.130622 7.587983 12.549012 89 H 2.212752 7.671338 3.508294 90 H 3.280592 9.120646 3.452744 91 H 1.881763 9.066343 4.582693 92 H 6.942683 3.685450 4.418273 93 H 8.056209 3.487793 3.030278 94 H 6.281920 3.614268 2.745307 95 H 2.885936 7.596172 11.141593 96 H 3.154296 8.179396 9.460497 97 H 3.115962 9.352848 10.812266 98 H 7.476860 2.234092 9.457072 99 H 6.177539 2.863553 10.518028 100 H 7.812318 3.617886 10.555954 101 H 2.604255 13.409794 10.884899 102 H 1.741578 13.419599 9.309257 103 H 3.262743 14.349566 9.503426 104 H 2.040373 11.333172 4.571572 105 H 2.228330 12.378395 3.125563 106 H 1.606013 13.072288 4.662707 107 H 7.017010 10.819294 0.641447 108 H 8.583619 10.082313 1.109499 109 H 8.059123 11.629957 1.862731 110 H 8.837673 10.915066 12.963198 111 H 7.483844 10.061206 12.143224 112 H 7.140113 11.346768 13.351510 113 H 5.510461 15.091772 10.479285 114 H 4.542896 16.169215 9.407555 115 H 5.771445 16.871257 10.506505 116 H 11.829149 16.819231 9.458651 117 H 12.854052 16.282704 10.823843 118 H 11.445414 17.361746 11.130828 119 H 11.814222 17.815735 3.458384 120 H 12.611041 16.202710 3.471708 121 H 13.210001 17.523026 4.540585 122 H 5.345503 14.941412 2.978161 123 H 6.348556 16.415929 2.725710 124 H 6.051560 15.789330 4.387664 125 H 12.298087 12.141052 0.681958 126 H 10.774502 11.269107 1.048215 127 H 12.303629 10.800506 1.876380 128 H 15.989689 15.571257 3.159760 129 H 16.758107 15.862284 4.756163 130 H 15.021896 16.247168 4.512745 131 H 16.974550 15.536247 9.326094 132 H 17.096811 13.755921 9.513352 133 H 16.582736 14.770627 10.902123 134 H 11.290163 10.512057 12.913342 135 H 11.318598 12.150870 12.173740 136 H 12.551551 11.690010 13.400401 137 H 18.042899 11.653601 9.453560 138 H 18.087713 10.240954 10.556075 139 H 16.652312 11.327713 10.549207 140 H 14.971756 4.973380 9.473392 141 H 14.030930 4.347899 10.863920 142 H 15.665064 5.051066 11.130838 143 H 14.869960 3.426621 4.628244 144 H 15.896135 4.420004 3.544658 145 H 14.106192 4.604545 3.502865 146 H 16.670060 11.565971 3.127697 147 H 17.446648 9.969681 2.826056 148 H 17.024849 10.474423 4.501204 149 H 10.779016 6.983777 0.666477 150 H 10.675791 8.721137 1.093043 151 H 9.578594 7.536516 1.885940 152 H 11.769710 2.039174 3.119696 153 H 11.553033 1.196143 4.690412 154 H 12.841330 2.432719 4.505097 155 H 10.788472 1.873969 10.873608 156 H 11.278434 1.134146 9.310891 157 H 9.687959 1.951652 9.456477 158 H 11.145730 7.742985 12.166474 159 H 10.143065 6.856170 13.366581 160 H 9.711960 8.536299 12.907446 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.374E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.152180 Norm of Displacement of Cartesian Coordinates: 0.142506 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 36 -18979.0472765 -0.0000592 0.000622 0.023904 Step 36 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.591860E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.621555E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.239038E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.648608Ha -20.4661979Ha 1.52E-02 15.8m 1 Ef -18978.641299Ha -20.4588888Ha 1.18E-02 15.8m 2 Ef -18978.649469Ha -20.4670589Ha 2.44E-03 15.8m 3 Ef -18978.648842Ha -20.4664324Ha 1.18E-03 15.8m 4 Ef -18978.648754Ha -20.4663439Ha 8.28E-04 15.9m 5 Ef -18978.648716Ha -20.4663062Ha 5.54E-04 15.9m 6 Ef -18978.648716Ha -20.4663060Ha 9.07E-05 15.9m 7 Ef -18978.648736Ha -20.4663262Ha 3.88E-05 15.9m 8 Ef -18978.648741Ha -20.4663305Ha 1.82E-05 15.9m 9 Ef -18978.648742Ha -20.4663319Ha 1.09E-05 16.0m 10 Ef -18978.648743Ha -20.4663327Ha 6.48E-06 16.0m 11 Ef -18978.648744Ha -20.4663339Ha 2.22E-06 16.0m 12 Ef -18978.648744Ha -20.4663344Ha 9.53E-07 16.0m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16529Ha -4.498eV Energy of Lowest Unoccupied Molecular Orbital: -0.11419Ha -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 16.832690 21.188024 17.721637 -0.001483 -0.001339 0.000300 df S 14.899540 23.285280 21.296002 0.000956 0.001206 -0.000371 df Au 15.883586 18.531623 8.770950 -0.000180 0.001615 -0.000332 df S 13.028001 18.242510 5.207140 0.000359 -0.000424 0.000633 df Au 17.997526 24.325875 13.257550 -0.000086 0.000246 -0.000308 df Au 21.489576 25.675672 17.006103 0.001195 0.003153 0.001324 df Au 14.323612 24.423767 9.455003 -0.001436 0.002137 -0.001568 df Au 14.595289 15.367164 13.233796 -0.000241 -0.000122 0.000180 df Au 11.692116 17.745542 16.959659 -0.002887 -0.000692 0.001520 df Au 16.429897 12.130525 9.482962 -0.001345 -0.002858 -0.001630 df Au 23.297940 22.432850 13.327449 0.000690 -0.000056 0.000114 df Au 27.855146 20.548616 14.658556 -0.002736 -0.000273 0.001761 df Au 22.269058 27.208470 11.835789 -0.001676 -0.004109 -0.001273 df Au 26.033747 20.083015 9.540312 0.002795 0.000544 -0.001466 df Au 13.602443 20.882387 13.242565 -0.000966 -0.000049 -0.000003 df S 9.836939 15.434312 20.433228 -0.000671 -0.000386 -0.000041 df S 28.467870 18.467261 6.027449 -0.000067 -0.000167 0.000071 df Au 24.104227 16.929793 13.319170 0.000230 0.000119 -0.000052 df Au 21.861619 19.472411 17.762193 -0.000142 0.002040 0.000275 df S 24.648654 20.102088 21.313328 -0.000487 -0.001070 -0.000939 df Au 20.154361 21.710131 8.811884 0.001588 -0.000667 -0.000142 df S 21.351979 24.309940 5.226672 -0.001444 0.001602 0.000966 df Au 23.478500 13.217654 17.030289 0.001844 -0.002261 0.001736 df S 21.141895 31.331466 10.280175 -0.000426 0.000178 -0.000334 df S 20.374506 28.461137 20.444887 -0.000250 0.000051 -0.000002 df Au 19.808172 13.324775 13.297505 0.000139 -0.000716 -0.000223 df S 26.417932 12.757705 20.497090 0.000705 -0.000341 -0.000287 df Au 24.453264 11.782833 11.861238 -0.002781 0.003047 -0.001527 df S 28.589848 10.699206 10.331849 0.000039 0.000264 0.000252 df S 31.608051 18.581185 16.257456 -0.000668 -0.000332 -0.000302 df Au 15.896253 10.310335 14.588444 0.001622 0.002714 0.001448 df S 12.312499 8.036885 16.197956 -0.000042 0.000529 0.000016 df S 13.795302 10.894952 5.961216 -0.000169 0.000091 0.000123 df S 14.545527 27.313790 5.925085 0.000074 0.000730 0.000363 df Au 17.856583 15.972948 17.733983 0.002061 -0.000488 0.000516 df S 17.021913 13.161368 21.234442 -0.001185 0.000281 -0.000540 df Au 20.773751 16.420528 8.815927 -0.001906 -0.001513 -0.000389 df S 22.440816 14.141292 5.217346 0.000778 0.000872 0.000898 df Au 13.000534 25.783937 14.567933 0.001718 -0.002164 0.001449 df Au 9.950020 17.636516 11.805502 0.004300 0.001149 -0.001375 df S 6.956021 14.579443 10.253751 0.000443 -0.000115 0.000263 df S 12.783651 30.046049 16.121129 0.000330 -0.000452 -0.000410 df Au 11.048697 11.749100 18.272782 0.000313 0.000105 -0.000295 df Au 10.373585 12.696063 8.139247 0.000161 0.000192 0.000010 df Au 16.599437 29.264872 18.247791 -0.000072 0.000216 0.000009 df Au 17.784749 29.331318 8.180793 0.000111 -0.000759 0.000216 df Au 29.012130 15.660560 18.361610 -0.000048 -0.000103 0.000127 df Au 28.557705 14.597936 8.204304 -0.000240 0.000255 0.000026 df Au 21.329660 10.303028 7.171341 0.001069 -0.000642 -0.000836 df S 20.021945 6.426661 8.918355 -0.000709 0.000352 0.000104 df Au 20.876515 7.081413 13.238154 0.000060 0.000066 -0.000187 df Au 19.393467 9.963036 19.255904 0.000023 0.000088 0.000181 df S 21.858392 6.654360 17.565831 0.000135 -0.000071 0.000177 df Au 25.247327 25.163598 7.182247 0.001120 -0.001980 -0.001310 df S 29.197275 26.156021 8.976898 -0.000676 0.000775 0.000537 df Au 28.124457 26.498807 13.278114 -0.000140 0.000175 0.000042 df Au 26.346309 23.711120 19.344002 0.001480 -0.000234 0.000774 df S 27.931283 27.489973 17.609597 -0.000897 0.000010 -0.000366 df Au 10.268884 21.111707 7.180064 -0.000723 -0.000536 -0.000570 df S 7.561820 24.200893 8.891349 0.000470 0.000246 0.000072 df Au 7.739119 23.212016 13.229254 0.000166 0.000132 0.000134 df Au 10.964974 22.901734 19.256999 0.000030 -0.001093 0.000129 df S 6.866801 22.555686 17.545588 0.000023 0.000289 -0.000027 df Au 18.898250 18.878604 13.268672 -0.000228 0.000257 0.000262 df C 5.051095 16.019976 7.731065 -0.000281 0.000308 -0.000434 df C 13.463661 7.458493 6.360327 0.000190 -0.000911 -0.000003 df C 6.422834 15.764417 19.880499 -0.000238 0.000037 -0.000079 df C 13.338522 5.932026 18.761439 0.000001 -0.000214 0.000266 df C 5.150354 25.419790 18.497871 -0.000174 0.000459 0.000224 df C 4.329872 23.306560 7.984840 -0.000436 0.000278 -0.000111 df C 14.597716 20.152169 2.763900 0.000303 -0.000129 -0.000058 df C 14.784123 20.812429 23.737210 -0.000085 -0.000108 0.000251 df C 10.434066 30.247085 18.672223 -0.000410 0.000059 0.000256 df C 22.365435 31.253723 19.883353 0.000351 0.000360 -0.000178 df C 23.288658 32.250250 7.710221 0.000273 -0.000111 -0.000044 df C 11.728378 29.309821 6.297357 -0.000205 -0.000094 -0.000055 df C 22.153308 21.988906 2.764864 0.000128 -0.000222 -0.000264 df C 29.915958 29.417965 8.032574 0.000072 0.000351 0.000001 df C 31.272749 27.684563 18.538363 0.000363 0.000188 0.000029 df C 22.546583 21.412853 23.753781 -0.000172 0.000279 0.000397 df C 32.945289 20.554507 18.784089 0.000173 0.000294 0.000111 df C 27.863321 9.654514 19.913110 -0.000038 0.000005 -0.000213 df C 28.298096 8.322671 7.816781 -0.000061 -0.000412 -0.000469 df C 31.603373 19.883792 6.513102 0.000526 0.000618 0.000018 df C 19.988803 14.545997 2.786831 -0.000265 0.000089 0.000107 df C 22.365895 4.050458 7.959567 0.000167 -0.000191 0.000173 df C 20.266593 3.703286 18.473667 -0.000171 -0.000076 0.000250 df C 19.155132 14.340652 23.714115 -0.000061 -0.000102 -0.000122 df H 4.194728 14.497600 6.613149 -0.000054 -0.000036 0.000116 df H 6.206673 17.241380 6.519132 0.000006 -0.000086 0.000110 df H 3.557160 17.127848 8.647016 0.000034 -0.000058 0.000024 df H 13.129432 6.962271 8.342314 -0.000080 0.000085 -0.000020 df H 15.231029 6.589718 5.715665 -0.000057 0.000162 -0.000010 df H 11.877135 6.829248 5.183119 -0.000030 0.000086 0.000050 df H 5.448185 14.365212 21.060968 0.000040 0.000034 0.000067 df H 5.952769 15.472431 17.885399 0.000061 -0.000012 0.000009 df H 5.885720 17.685350 20.446049 0.000033 -0.000035 0.000035 df H 14.124796 4.226634 17.882112 0.000096 0.000059 -0.000051 df H 11.674586 5.423697 19.889564 0.000009 -0.000034 -0.000085 df H 14.766238 6.842927 19.956586 -0.000011 0.000002 -0.000024 df H 4.918831 25.364742 20.557968 0.000010 -0.000020 -0.000057 df H 3.292906 25.368645 17.577795 0.000054 0.000054 -0.000080 df H 6.165717 27.127893 17.938716 0.000034 -0.000008 -0.000014 df H 3.858177 21.411966 8.658873 0.000001 -0.000007 0.000052 df H 4.209117 23.376509 5.916167 0.000118 -0.000215 0.000038 df H 3.041565 24.700096 8.819448 0.000105 -0.000001 0.000037 df H 13.253872 20.452846 1.212924 -0.000032 -0.000027 -0.000003 df H 16.214970 19.049610 2.083230 -0.000040 0.000043 0.000079 df H 15.233122 21.972946 3.517961 -0.000188 0.000064 -0.000076 df H 16.699020 20.627008 24.507770 -0.000011 0.000035 -0.000014 df H 14.151843 19.005908 22.947680 0.000089 0.000013 -0.000059 df H 13.485689 21.433628 25.228945 0.000019 0.000043 -0.000036 df H 10.413450 28.514947 19.809462 0.000013 -0.000011 -0.000067 df H 8.584911 30.555199 17.786142 0.000052 0.000070 -0.000026 df H 10.909377 31.875901 19.864757 0.000096 -0.000129 0.000093 df H 22.360492 31.787963 17.883249 -0.000063 -0.000048 0.000032 df H 24.294740 30.770004 20.465653 -0.000059 -0.000006 0.000037 df H 21.632478 32.808256 21.044360 0.000016 -0.000066 0.000065 df H 22.329511 33.665208 6.535779 -0.000022 0.000026 0.000005 df H 23.830369 30.615221 6.557495 -0.000090 0.000001 -0.000042 df H 24.964453 33.106137 8.582575 -0.000057 0.000097 0.000009 df H 10.102380 28.217971 5.619720 0.000023 -0.000012 0.000018 df H 11.994028 31.006320 5.135039 0.000008 -0.000050 -0.000014 df H 11.433768 29.833233 8.278972 0.000061 0.000058 0.000007 df H 23.245362 22.951645 1.288454 -0.000053 0.000018 0.000008 df H 20.364560 21.304534 1.972206 0.000008 0.000036 0.000029 df H 23.251442 20.414389 3.541685 -0.000004 0.000037 0.000030 df H 30.203934 29.436751 5.978993 0.000072 -0.000020 0.000032 df H 31.668214 29.974197 8.992097 -0.000103 0.000012 0.000061 df H 28.387432 30.706796 8.550614 -0.000083 -0.000021 -0.000099 df H 32.079907 29.362326 17.626279 -0.000088 -0.000116 -0.000083 df H 32.312935 25.996646 17.958977 -0.000063 -0.000059 0.000046 df H 31.351965 27.898154 20.599830 0.000039 0.000057 -0.000020 df H 21.338537 19.860467 24.405536 -0.000030 0.000008 -0.000082 df H 21.386930 22.957683 23.007236 0.000015 -0.000079 -0.000052 df H 23.720428 22.091318 25.322850 0.000033 -0.000083 -0.000034 df H 34.083475 22.029363 17.873112 0.000021 -0.000050 -0.000015 df H 34.170373 19.362633 19.959712 -0.000058 -0.000034 -0.000011 df H 31.454030 21.409419 19.942538 0.000016 -0.000040 -0.000017 df H 28.293471 9.390366 17.905672 -0.000014 0.000023 0.000025 df H 26.510316 8.211040 20.531305 0.000032 -0.000003 0.000118 df H 29.599086 9.537628 21.040897 0.000003 -0.000020 0.000047 df H 28.109344 6.474661 8.739466 -0.000027 0.000060 0.000081 df H 30.033605 8.358289 6.683143 0.000003 0.000007 0.000069 df H 26.649758 8.694554 6.617441 0.000058 0.000031 0.000090 df H 31.492484 21.861781 5.905122 -0.000148 -0.000138 0.000002 df H 32.963030 18.846372 5.340164 -0.000056 -0.000031 0.000011 df H 32.163775 19.801207 8.504031 -0.000005 -0.000190 -0.000050 df H 20.365118 13.200217 1.254148 0.000061 0.000024 -0.000096 df H 20.159658 16.481603 2.067994 0.000054 -0.000063 -0.000070 df H 18.094761 14.230851 3.561651 0.000080 -0.000037 -0.000019 df H 22.259415 3.850830 5.897983 0.000013 -0.000043 0.000015 df H 21.844580 2.260008 8.866923 0.000028 0.000033 0.000048 df H 24.277439 4.598662 8.520962 0.000032 0.000059 -0.000073 df H 20.369329 3.534951 20.537817 -0.000025 0.000045 -0.000061 df H 21.298943 2.140210 17.584024 -0.000054 -0.000037 -0.000036 df H 18.295915 3.689367 17.855447 0.000027 -0.000039 -0.000107 df H 21.071601 14.631336 22.986100 0.000021 -0.000032 0.000021 df H 19.178773 12.960203 25.260978 -0.000045 0.000053 0.000048 df H 18.367239 16.134685 24.389860 0.000081 0.000090 -0.000017 df binding energy -20.8649225Ha -567.76367eV -13093.198kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.5176658Ha Electrostatic = -1.6255293Ha Exchange-correlation = 7.3709385Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3985881Ha ===================== Total DFT-D energy = -18979.0473325Ha Total Energy Binding E Time Iter Ef -18979.047333Ha -20.8649225Ha 16.1m 14 Df binding energy extrapolated to T=0K -20.8649225 Ha -567.76367 eV Evaluating last optimization step: Predicted energy change = -0.374E-04 Ha Actual energy change = -0.561E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.907476 11.212219 9.377886 2 S 7.884497 12.322039 11.269359 3 Au 8.405232 9.806513 4.641387 4 S 6.894121 9.653520 2.755500 5 Au 9.523881 12.872699 7.015593 6 Au 11.371794 13.586980 8.999242 7 Au 7.579729 12.924501 5.003372 8 Au 7.723494 8.131953 7.003023 9 Au 6.187201 9.390536 8.974665 10 Au 8.694327 6.419197 5.018168 11 Au 12.328739 11.870953 7.052582 12 Au 14.740309 10.873859 7.756974 13 Au 11.784278 14.398102 6.263230 14 Au 13.776466 10.627474 5.048516 15 Au 7.198103 11.050483 7.007664 16 S 5.205484 8.167486 10.812799 17 S 15.064548 9.772454 3.189589 18 Au 12.755408 8.958861 7.048201 19 Au 11.568671 10.304356 9.399348 20 S 13.043506 10.637567 11.278528 21 Au 10.665228 11.488507 4.663048 22 S 11.298981 12.864266 2.765836 23 Au 12.424287 6.994481 9.012041 24 S 11.187809 16.579898 5.440035 25 S 10.781724 15.060985 10.818968 26 Au 10.482033 7.051167 7.036737 27 S 13.979767 6.751087 10.846593 28 Au 12.940110 6.235206 6.276697 29 S 15.129096 5.661776 5.467379 30 S 16.726260 9.832740 8.603075 31 Au 8.411935 5.455995 7.719872 32 S 6.515494 4.252936 8.571589 33 S 7.300159 5.765360 3.154540 34 S 7.697161 14.453835 3.135420 35 Au 9.449297 8.452520 9.384420 36 S 9.007609 6.964696 11.236783 37 Au 10.992995 8.689369 4.665188 38 S 11.875169 7.483249 2.760901 39 Au 6.879586 13.644272 7.709018 40 Au 5.265324 9.332843 6.247203 41 S 3.680968 7.715109 5.426051 42 S 6.764817 15.899684 8.530934 43 Au 5.846719 6.217356 9.669540 44 Au 5.489465 6.718467 4.307104 45 Au 8.784044 15.486304 9.656315 46 Au 9.411284 15.521465 4.329089 47 Au 15.352558 8.287211 9.716546 48 Au 15.112087 7.724895 4.341531 49 Au 11.287170 5.452128 3.794910 50 S 10.595157 3.400842 4.719390 51 Au 11.047376 3.747322 7.005330 52 Au 10.262581 5.272212 10.189786 53 S 11.566963 3.521336 9.295438 54 Au 13.360310 13.316003 3.800682 55 S 15.450533 13.841170 4.750370 56 Au 14.882822 14.022565 7.026475 57 Au 13.941866 12.547384 10.236405 58 S 14.780598 14.547067 9.318597 59 Au 5.434059 11.171834 3.799526 60 S 4.001543 12.806561 4.705099 61 Au 4.095365 12.283270 7.000620 62 Au 5.802415 12.119076 10.190365 63 S 3.633755 11.935955 9.284725 64 Au 10.000523 9.990127 7.021479 65 C 2.672924 8.477406 4.091103 66 C 7.124662 3.946865 3.365740 67 C 3.398817 8.342170 10.520307 68 C 7.058442 3.139093 9.928126 69 C 2.725450 13.451573 9.788652 70 C 2.291270 12.333301 4.225395 71 C 7.724778 10.664069 1.462593 72 C 7.823421 11.013463 12.561190 73 C 5.521470 16.006068 9.880915 74 C 11.835279 16.538758 10.521817 75 C 12.323827 17.066097 4.080073 76 C 6.206391 15.510089 3.332418 77 C 11.723026 11.636028 1.463103 78 C 15.830843 15.567317 4.250655 79 C 16.548826 14.650040 9.810079 80 C 11.931138 11.331194 12.569960 81 C 17.433896 10.876977 9.940112 82 C 14.744634 5.108949 10.537564 83 C 14.974708 4.404168 4.136462 84 C 16.723785 10.522049 3.446585 85 C 10.577619 7.697410 1.474727 86 C 11.835522 2.143410 4.212022 87 C 10.724619 1.959695 9.775844 88 C 10.136459 7.588746 12.548969 89 H 2.219754 7.671800 3.499528 90 H 3.284430 9.123745 3.449776 91 H 1.882368 9.063667 4.575804 92 H 6.947796 3.684275 4.414563 93 H 8.059914 3.487128 3.024600 94 H 6.285109 3.613883 2.742788 95 H 2.883055 7.601743 11.144984 96 H 3.150070 8.187658 9.464545 97 H 3.114589 9.358684 10.819583 98 H 7.474520 2.236638 9.462806 99 H 6.177925 2.870097 10.525104 100 H 7.813957 3.621121 10.560571 101 H 2.602933 13.422443 10.878808 102 H 1.742531 13.424509 9.301768 103 H 3.262757 14.355463 9.492760 104 H 2.041659 11.330724 4.582078 105 H 2.227369 12.370316 3.130701 106 H 1.609527 13.070728 4.667051 107 H 7.013647 10.823180 0.641852 108 H 8.580592 10.080620 1.102398 109 H 8.061021 11.627582 1.861625 110 H 8.836741 10.915342 12.968953 111 H 7.488833 10.057494 12.143389 112 H 7.136319 11.342187 13.350583 113 H 5.510561 15.089460 10.482716 114 H 4.542939 16.169115 9.412021 115 H 5.772994 16.868001 10.511977 116 H 11.832663 16.821466 9.463408 117 H 12.856223 16.282785 10.829957 118 H 11.447415 17.361381 11.136196 119 H 11.816268 17.814861 3.458585 120 H 12.610488 16.200877 3.470077 121 H 13.210620 17.519013 4.541703 122 H 5.345949 14.932307 2.973828 123 H 6.346966 16.407838 2.717346 124 H 6.050490 15.787067 4.381043 125 H 12.300916 12.145488 0.681820 126 H 10.776461 11.273874 1.043647 127 H 12.304133 10.802829 1.874179 128 H 15.983233 15.577258 3.163947 129 H 16.758097 15.861662 4.758413 130 H 15.021982 16.249337 4.524790 131 H 16.975956 15.537874 9.327425 132 H 17.099269 13.756833 9.503481 133 H 16.590745 14.763068 10.900961 134 H 11.291868 10.509707 12.914854 135 H 11.317476 12.148683 12.174905 136 H 12.552310 11.690222 13.400275 137 H 18.036198 11.657437 9.458043 138 H 18.082183 10.246264 10.562225 139 H 16.644756 11.329377 10.553137 140 H 14.972260 4.969167 9.475273 141 H 14.028655 4.345095 10.864699 142 H 15.663162 5.047096 11.134363 143 H 14.874824 3.426243 4.624726 144 H 15.893099 4.423016 3.536567 145 H 14.102444 4.600960 3.501799 146 H 16.665105 11.568756 3.124856 147 H 17.443284 9.973070 2.825893 148 H 17.020337 10.478347 4.500140 149 H 10.776756 6.985254 0.663667 150 H 10.668031 8.721689 1.094335 151 H 9.575335 7.530642 1.884745 152 H 11.779175 2.037772 3.121078 153 H 11.559654 1.195945 4.692173 154 H 12.847067 2.433507 4.509099 155 H 10.778985 1.870615 10.868145 156 H 11.270915 1.132550 9.305065 157 H 9.681781 1.952329 9.448696 158 H 11.150611 7.742570 12.163720 159 H 10.148970 6.858244 13.367534 160 H 9.719524 8.538107 12.906558 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.385E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.167162 Norm of Displacement of Cartesian Coordinates: 0.141340 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 37 -18979.0473325 -0.0000561 0.000811 0.024709 Step 37 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.560868E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.810921E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.247087E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.648617Ha -20.4662071Ha 1.52E-02 16.2m 1 Ef -18978.641313Ha -20.4589030Ha 1.18E-02 16.2m 2 Ef -18978.649490Ha -20.4670802Ha 2.44E-03 16.2m 3 Ef -18978.648858Ha -20.4664480Ha 1.18E-03 16.2m 4 Ef -18978.648769Ha -20.4663592Ha 8.25E-04 16.3m 5 Ef -18978.648732Ha -20.4663216Ha 5.53E-04 16.3m 6 Ef -18978.648731Ha -20.4663214Ha 9.06E-05 16.3m 7 Ef -18978.648752Ha -20.4663415Ha 3.89E-05 16.3m 8 Ef -18978.648756Ha -20.4663458Ha 1.82E-05 16.3m 9 Ef -18978.648757Ha -20.4663472Ha 1.09E-05 16.4m 10 Ef -18978.648758Ha -20.4663481Ha 6.44E-06 16.4m 11 Ef -18978.648759Ha -20.4663493Ha 2.20E-06 16.4m 12 Ef -18978.648760Ha -20.4663498Ha 9.49E-07 16.4m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16537Ha -4.500eV Energy of Lowest Unoccupied Molecular Orbital: -0.11424Ha -3.109eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.834918 21.185383 17.722409 -0.001279 -0.001450 0.000183 df S 14.901756 23.281628 21.298980 0.001030 0.001149 -0.000220 df Au 15.880822 18.526396 8.768723 -0.000056 0.001565 -0.000221 df S 13.027101 18.237614 5.200368 0.000205 -0.000436 0.000573 df Au 17.999751 24.321270 13.261281 -0.000003 0.000099 -0.000243 df Au 21.492651 25.678155 17.007153 0.001198 0.003161 0.001329 df Au 14.326858 24.422787 9.456967 -0.001438 0.002171 -0.001611 df Au 14.595433 15.370095 13.235592 -0.000099 -0.000056 0.000125 df Au 11.687479 17.747801 16.960101 -0.002871 -0.000638 0.001480 df Au 16.426716 12.133304 9.483883 -0.001340 -0.002786 -0.001541 df Au 23.293874 22.430915 13.326687 0.000564 -0.000083 0.000063 df Au 27.852580 20.547362 14.658451 -0.002729 -0.000202 0.001786 df Au 22.271118 27.209448 11.839985 -0.001580 -0.004138 -0.001172 df Au 26.029367 20.082620 9.539531 0.002765 0.000605 -0.001443 df Au 13.602369 20.880567 13.242948 -0.000959 -0.000152 -0.000004 df S 9.833101 15.439473 20.437438 -0.000674 -0.000614 -0.000052 df S 28.463312 18.466033 6.025507 0.000036 -0.000139 -0.000031 df Au 24.100097 16.927666 13.317912 0.000074 0.000128 0.000013 df Au 21.861284 19.469089 17.760133 -0.000394 0.001969 0.000046 df S 24.652134 20.103632 21.310962 -0.000332 -0.000992 -0.000829 df Au 20.149447 21.707130 8.808334 0.001530 -0.000758 -0.000115 df S 21.350511 24.312776 5.227353 -0.001333 0.001644 0.000989 df Au 23.480090 13.213338 17.028568 0.001933 -0.002249 0.001801 df S 21.140369 31.329243 10.276587 -0.000595 0.000144 -0.000561 df S 20.378604 28.464153 20.445359 -0.000395 0.000099 -0.000129 df Au 19.808705 13.323102 13.296238 0.000241 -0.000684 -0.000301 df S 26.416034 12.756114 20.496372 0.000716 -0.000118 -0.000413 df Au 24.452930 11.779607 11.859797 -0.002882 0.003016 -0.001448 df S 28.589128 10.695482 10.326350 0.000038 0.000019 0.000129 df S 31.606543 18.583468 16.265155 -0.000454 -0.000361 -0.000157 df Au 15.892781 10.312238 14.588344 0.001589 0.002697 0.001349 df S 12.311647 8.040752 16.207791 -0.000008 0.000449 0.000131 df S 13.801215 10.894847 5.954415 -0.000190 -0.000078 0.000042 df S 14.546963 27.308736 5.924496 0.000139 0.000763 0.000432 df Au 17.856167 15.971801 17.735175 0.002071 -0.000248 0.000407 df S 17.027249 13.162068 21.241480 -0.001183 0.000233 -0.000376 df Au 20.770753 16.419297 8.812663 -0.001982 -0.001401 -0.000313 df S 22.433926 14.141692 5.210091 0.000745 0.000768 0.000832 df Au 13.001286 25.783449 14.569542 0.001667 -0.002249 0.001354 df Au 9.947297 17.636596 11.803908 0.004185 0.001211 -0.001409 df S 6.957744 14.579062 10.243756 0.000244 0.000012 0.000297 df S 12.782478 30.045768 16.129902 0.000166 -0.000261 -0.000308 df Au 11.045557 11.754811 18.279898 0.000258 0.000313 -0.000228 df Au 10.376092 12.691778 8.130616 0.000205 0.000029 -0.000102 df Au 16.602179 29.265988 18.253171 0.000154 0.000148 0.000138 df Au 17.785473 29.328536 8.179242 0.000280 -0.000729 0.000323 df Au 29.009869 15.659489 18.364063 -0.000177 -0.000184 0.000164 df Au 28.558280 14.595404 8.199903 -0.000082 0.000268 -0.000029 df Au 21.328904 10.304657 7.169107 0.001037 -0.000659 -0.000775 df S 20.029861 6.427289 8.917455 -0.000605 0.000445 0.000124 df Au 20.877294 7.082338 13.237896 0.000073 0.000017 -0.000081 df Au 19.389310 9.959386 19.257350 0.000020 -0.000128 0.000066 df S 21.850504 6.650824 17.565673 0.000033 0.000075 0.000133 df Au 25.243528 25.166564 7.186039 0.001143 -0.001884 -0.001274 df S 29.192471 26.156920 8.980500 -0.000827 0.000766 0.000570 df Au 28.124345 26.500939 13.282442 -0.000140 0.000184 -0.000067 df Au 26.348384 23.714817 19.344188 0.001498 -0.000147 0.000709 df S 27.937744 27.493382 17.614809 -0.000826 -0.000009 -0.000281 df Au 10.273162 21.107169 7.178731 -0.000699 -0.000462 -0.000512 df S 7.567083 24.193249 8.892369 0.000626 0.000087 0.000123 df Au 7.747436 23.209548 13.230647 0.000177 0.000139 0.000098 df Au 10.963387 22.908372 19.263213 -0.000125 -0.000969 0.000171 df S 6.867437 22.563272 17.546902 -0.000021 0.000346 -0.000131 df Au 18.897234 18.875902 13.267150 -0.000178 0.000256 0.000293 df C 5.059962 16.019146 7.716423 -0.000173 0.000288 -0.000285 df C 13.471616 7.459579 6.353323 0.000288 -0.000618 0.000056 df C 6.418460 15.772192 19.887787 -0.000309 0.000231 -0.000147 df C 13.338791 5.935813 18.770641 0.000136 -0.000415 0.000143 df C 5.152558 25.431628 18.486407 -0.000005 0.000318 0.000336 df C 4.332824 23.297294 7.993081 -0.000517 0.000025 -0.000222 df C 14.594988 20.150713 2.757802 0.000397 -0.000173 -0.000233 df C 14.782063 20.808438 23.739055 -0.000126 -0.000062 0.000289 df C 10.434296 30.246131 18.682248 -0.000658 0.000050 0.000108 df C 22.370197 31.257584 19.887009 0.000595 0.000421 -0.000251 df C 23.289565 32.246695 7.708815 0.000358 -0.000103 0.000115 df C 11.726431 29.301470 6.291636 -0.000480 -0.000281 -0.000099 df C 22.154047 21.996495 2.761118 0.000122 -0.000296 -0.000317 df C 29.910097 29.420038 8.039747 -0.000021 0.000279 -0.000209 df C 31.280352 27.682199 18.540009 0.000340 0.000149 0.000191 df C 22.551049 21.409555 23.755293 -0.000294 0.000069 0.000564 df C 32.933021 20.561429 18.792831 -0.000001 0.000459 -0.000098 df C 27.861460 9.650759 19.917355 0.000178 -0.000187 -0.000159 df C 28.296956 8.322671 7.809758 0.000002 -0.000236 -0.000293 df C 31.597248 19.882267 6.513880 0.000178 0.000580 0.000144 df C 19.978967 14.542693 2.781521 -0.000237 0.000239 -0.000090 df C 22.378983 4.054490 7.963092 0.000148 -0.000152 0.000054 df C 20.253163 3.699245 18.462019 -0.000123 -0.000071 0.000159 df C 19.167530 14.341852 23.715607 0.000134 -0.000129 0.000078 df H 4.211480 14.496597 6.592386 -0.000066 -0.000046 0.000071 df H 6.217425 17.244552 6.510147 0.000011 -0.000100 0.000072 df H 3.559659 17.122215 8.627636 0.000039 -0.000068 0.000013 df H 13.139454 6.962327 8.335384 -0.000108 0.000074 -0.000038 df H 15.237472 6.589810 5.705579 -0.000078 0.000108 -0.000052 df H 11.883324 6.829870 5.178506 -0.000058 0.000076 0.000059 df H 5.444984 14.370594 21.066444 0.000055 0.000008 0.000060 df H 5.946952 15.482971 17.892721 0.000079 -0.000074 0.000030 df H 5.882627 17.691726 20.458706 0.000038 -0.000077 0.000097 df H 14.118163 4.227579 17.891358 0.000040 0.000109 -0.000054 df H 11.675662 5.433688 19.902950 0.000007 0.000025 -0.000044 df H 14.769867 6.845323 19.962893 -0.000066 0.000041 0.000021 df H 4.919534 25.388082 20.546621 -0.000023 0.000003 -0.000063 df H 3.295243 25.377337 17.565741 0.000029 0.000093 -0.000118 df H 6.167544 27.136862 17.917639 -0.000006 0.000004 -0.000089 df H 3.861868 21.405660 8.675304 0.000029 0.000072 0.000138 df H 4.207671 23.363533 5.924627 0.000095 -0.000103 0.000058 df H 3.047847 24.694699 8.826780 0.000103 0.000054 0.000029 df H 13.245383 20.462821 1.214208 -0.000077 0.000032 0.000079 df H 16.206182 19.045701 2.067260 -0.000077 0.000056 0.000091 df H 15.237743 21.966686 3.517235 -0.000201 0.000054 -0.000057 df H 16.694084 20.628450 24.518211 -0.000040 0.000060 -0.000016 df H 14.158560 19.000472 22.946104 0.000162 0.000027 -0.000086 df H 13.475054 21.425757 25.224882 -0.000002 0.000018 -0.000071 df H 10.415182 28.514364 19.820309 0.000083 0.000012 0.000016 df H 8.584826 30.555679 17.798015 0.000118 0.000079 -0.000017 df H 10.912625 31.874114 19.874841 0.000153 -0.000152 0.000122 df H 22.365225 31.793486 17.887527 -0.000139 -0.000049 0.000074 df H 24.298570 30.773886 20.471655 -0.000117 0.000009 0.000096 df H 21.634929 32.810276 21.048982 -0.000004 -0.000097 0.000074 df H 22.333091 33.664832 6.535864 -0.000042 0.000022 -0.000020 df H 23.827836 30.612394 6.553273 -0.000127 0.000011 -0.000102 df H 24.966938 33.097822 8.582241 -0.000077 0.000052 -0.000002 df H 10.102194 28.205869 5.616618 0.000086 0.000016 0.000008 df H 11.991096 30.995491 5.125348 0.000051 -0.000013 0.000020 df H 11.432794 29.830943 8.271826 0.000141 0.000147 0.000004 df H 23.249813 22.961623 1.289006 -0.000082 0.000007 -0.000015 df H 20.366223 21.316535 1.962869 0.000033 0.000094 -0.000012 df H 23.249324 20.419556 3.536961 0.000012 0.000073 0.000065 df H 30.186038 29.446622 5.984715 0.000144 -0.000024 0.000061 df H 31.668664 29.971458 8.990979 -0.000117 0.000061 0.000111 df H 28.387385 30.708228 8.575323 -0.000043 -0.000044 0.000012 df H 32.085377 29.366434 17.637698 -0.000065 -0.000130 -0.000101 df H 32.319718 25.999234 17.944796 -0.000076 -0.000034 -0.000038 df H 31.363824 27.880908 20.602612 0.000026 0.000090 -0.000054 df H 21.347354 19.855013 24.409341 -0.000002 0.000035 -0.000100 df H 21.388246 22.952733 23.010152 0.000074 -0.000032 -0.000052 df H 23.726808 22.091892 25.321149 0.000047 -0.000010 -0.000111 df H 34.069260 22.038544 17.883459 0.000054 -0.000109 -0.000020 df H 34.159538 19.373593 19.971574 -0.000035 -0.000055 0.000054 df H 31.437632 21.411370 19.949635 0.000041 -0.000126 0.000054 df H 28.294389 9.385551 17.910679 -0.000079 0.000027 0.000017 df H 26.505063 8.209318 20.533177 -0.000029 -0.000003 0.000074 df H 29.594511 9.534557 21.049088 -0.000033 0.000029 0.000048 df H 28.117179 6.472813 8.730539 -0.000062 0.000088 0.000090 df H 30.028347 8.364939 6.669987 -0.000009 0.000014 0.000034 df H 26.643878 8.690016 6.615401 0.000050 -0.000008 0.000064 df H 31.489898 21.859189 5.901645 -0.000077 -0.000144 -0.000059 df H 32.959096 18.842936 5.344595 0.000023 -0.000046 -0.000016 df H 32.155941 19.802489 8.505445 0.000035 -0.000212 -0.000051 df H 20.359752 13.199683 1.247660 0.000028 -0.000040 -0.000001 df H 20.141581 16.480456 2.066907 0.000030 -0.000062 -0.000014 df H 18.086707 14.217254 3.556624 0.000092 -0.000136 -0.000034 df H 22.277681 3.854886 5.901373 0.000010 -0.000044 0.000045 df H 21.857981 2.263316 8.869454 0.000054 0.000012 0.000087 df H 24.288135 4.604684 8.530535 0.000031 0.000043 -0.000016 df H 20.350123 3.524859 20.526027 -0.000066 0.000035 -0.000050 df H 21.285013 2.136694 17.570794 -0.000075 -0.000074 -0.000034 df H 18.283927 3.689764 17.839292 0.000038 -0.000027 -0.000100 df H 21.081651 14.632032 22.981772 -0.000058 0.000021 -0.000026 df H 19.192871 12.962990 25.263526 -0.000116 0.000100 0.000019 df H 18.381090 16.136677 24.390530 0.000077 0.000046 -0.000061 df binding energy -20.8649805Ha -567.76525eV -13093.234kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.5229913Ha Electrostatic = -1.6200671Ha Exchange-correlation = 7.3707863Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3986308Ha ===================== Total DFT-D energy = -18979.0473906Ha Total Energy Binding E Time Iter Ef -18979.047391Ha -20.8649805Ha 16.5m 14 Df binding energy extrapolated to T=0K -20.8649805 Ha -567.76525 eV Evaluating last optimization step: Predicted energy change = -0.385E-04 Ha Actual energy change = -0.580E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.908655 11.210822 9.378295 2 S 7.885670 12.320107 11.270935 3 Au 8.403769 9.803746 4.640208 4 S 6.893645 9.650930 2.751916 5 Au 9.525058 12.870262 7.017568 6 Au 11.373421 13.588295 8.999798 7 Au 7.581447 12.923982 5.004411 8 Au 7.723570 8.133504 7.003974 9 Au 6.184747 9.391732 8.974899 10 Au 8.692644 6.420668 5.018655 11 Au 12.326588 11.869929 7.052179 12 Au 14.738951 10.873195 7.756918 13 Au 11.785368 14.398620 6.265450 14 Au 13.774148 10.627265 5.048102 15 Au 7.198063 11.049520 7.007866 16 S 5.203453 8.170217 10.815026 17 S 15.062136 9.771804 3.188561 18 Au 12.753222 8.957735 7.047536 19 Au 11.568493 10.302598 9.398258 20 S 13.045347 10.638384 11.277276 21 Au 10.662628 11.486919 4.661170 22 S 11.298204 12.865767 2.766196 23 Au 12.425128 6.992197 9.011130 24 S 11.187002 16.578722 5.438136 25 S 10.783893 15.062581 10.819218 26 Au 10.482315 7.050282 7.036066 27 S 13.978763 6.750245 10.846213 28 Au 12.939933 6.233500 6.275935 29 S 15.128715 5.659806 5.464469 30 S 16.725462 9.833948 8.607149 31 Au 8.410098 5.457001 7.719819 32 S 6.515043 4.254982 8.576793 33 S 7.303288 5.765305 3.150941 34 S 7.697921 14.451161 3.135108 35 Au 9.449076 8.451913 9.385050 36 S 9.010432 6.965066 11.240507 37 Au 10.991409 8.688718 4.663460 38 S 11.871523 7.483461 2.757061 39 Au 6.879984 13.644014 7.709869 40 Au 5.263883 9.332885 6.246359 41 S 3.681880 7.714907 5.420762 42 S 6.764196 15.899536 8.535576 43 Au 5.845057 6.220378 9.673306 44 Au 5.490791 6.716200 4.302537 45 Au 8.785495 15.486894 9.659162 46 Au 9.411667 15.519993 4.328269 47 Au 15.351362 8.286645 9.717844 48 Au 15.112391 7.723555 4.339202 49 Au 11.286770 5.452989 3.793728 50 S 10.599346 3.401175 4.718914 51 Au 11.047788 3.747812 7.005193 52 Au 10.260381 5.270280 10.190551 53 S 11.562789 3.519464 9.295354 54 Au 13.358300 13.317572 3.802688 55 S 15.447990 13.841646 4.752276 56 Au 14.882762 14.023693 7.028766 57 Au 13.942964 12.549341 10.236504 58 S 14.784018 14.548871 9.321355 59 Au 5.436323 11.169433 3.798821 60 S 4.004328 12.802516 4.705639 61 Au 4.099766 12.281964 7.001357 62 Au 5.801574 12.122589 10.193653 63 S 3.634091 11.939969 9.285421 64 Au 9.999985 9.988697 7.020674 65 C 2.677617 8.476967 4.083355 66 C 7.128872 3.947439 3.362034 67 C 3.396503 8.346285 10.524164 68 C 7.058584 3.141097 9.932996 69 C 2.726616 13.457838 9.782585 70 C 2.292832 12.328397 4.229756 71 C 7.723335 10.663298 1.459366 72 C 7.822331 11.011351 12.562167 73 C 5.521591 16.005563 9.886220 74 C 11.837798 16.540801 10.523752 75 C 12.324307 17.064216 4.079329 76 C 6.205360 15.505670 3.329390 77 C 11.723417 11.640044 1.461121 78 C 15.827742 15.568414 4.254451 79 C 16.552849 14.648789 9.810950 80 C 11.933501 11.329448 12.570759 81 C 17.427404 10.880640 9.944738 82 C 14.743650 5.106962 10.539811 83 C 14.974104 4.404168 4.132746 84 C 16.720544 10.521243 3.446997 85 C 10.572414 7.695662 1.471918 86 C 11.842448 2.145544 4.213887 87 C 10.717513 1.957556 9.769680 88 C 10.143020 7.589381 12.549759 89 H 2.228619 7.671269 3.488540 90 H 3.290119 9.125424 3.445021 91 H 1.883691 9.060686 4.565548 92 H 6.953100 3.684305 4.410895 93 H 8.063323 3.487177 3.019263 94 H 6.288384 3.614211 2.740348 95 H 2.881362 7.604591 11.147882 96 H 3.146992 8.193235 9.468420 97 H 3.112952 9.362058 10.826281 98 H 7.471010 2.237139 9.467699 99 H 6.178494 2.875384 10.532188 100 H 7.815877 3.622389 10.563908 101 H 2.603305 13.434794 10.872804 102 H 1.743767 13.429109 9.295390 103 H 3.263724 14.360209 9.481606 104 H 2.043613 11.327387 4.590773 105 H 2.226603 12.363449 3.135177 106 H 1.612851 13.067872 4.670931 107 H 7.009155 10.828458 0.642531 108 H 8.575942 10.078551 1.093947 109 H 8.063466 11.624270 1.861241 110 H 8.834129 10.916106 12.974479 111 H 7.492388 10.054617 12.142555 112 H 7.130691 11.338022 13.348433 113 H 5.511477 15.089152 10.488456 114 H 4.542894 16.169369 9.418304 115 H 5.774712 16.867055 10.517313 116 H 11.835168 16.824388 9.465672 117 H 12.858249 16.284839 10.833134 118 H 11.448711 17.362451 11.138642 119 H 11.818163 17.814662 3.458630 120 H 12.609148 16.199381 3.467843 121 H 13.211935 17.514613 4.541526 122 H 5.345851 14.925903 2.972186 123 H 6.345415 16.402108 2.712218 124 H 6.049974 15.785855 4.377262 125 H 12.303271 12.150768 0.682113 126 H 10.777341 11.280225 1.038706 127 H 12.303012 10.805564 1.871679 128 H 15.973764 15.582481 3.166975 129 H 16.758335 15.860212 4.757821 130 H 15.021957 16.250095 4.537865 131 H 16.978850 15.540048 9.333468 132 H 17.102858 13.758202 9.495977 133 H 16.597021 14.753941 10.902433 134 H 11.296533 10.506820 12.916867 135 H 11.318172 12.146063 12.176448 136 H 12.555686 11.690526 13.399375 137 H 18.028676 11.662295 9.463519 138 H 18.076449 10.252064 10.568502 139 H 16.636078 11.330409 10.556892 140 H 14.972746 4.966620 9.477923 141 H 14.025875 4.344184 10.865689 142 H 15.660741 5.045470 11.138698 143 H 14.878970 3.425265 4.620002 144 H 15.890317 4.426535 3.529605 145 H 14.099333 4.598559 3.500719 146 H 16.663736 11.567385 3.123016 147 H 17.441203 9.971252 2.828238 148 H 17.016191 10.479026 4.500887 149 H 10.773917 6.984972 0.660233 150 H 10.658466 8.721082 1.093760 151 H 9.571073 7.523447 1.882085 152 H 11.788841 2.039918 3.122872 153 H 11.566745 1.197695 4.693513 154 H 12.852727 2.436694 4.514165 155 H 10.768821 1.865275 10.861906 156 H 11.263544 1.130690 9.298064 157 H 9.675438 1.952539 9.440147 158 H 11.155929 7.742938 12.161430 159 H 10.156430 6.859719 13.368882 160 H 9.726854 8.539162 12.906913 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.397E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.181790 Norm of Displacement of Cartesian Coordinates: 0.141916 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 38 -18979.0473906 -0.0000580 0.000695 0.026787 Step 38 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.580318E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.694830E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.267868E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.648647Ha -20.4662372Ha 1.52E-02 16.6m 1 Ef -18978.641372Ha -20.4589615Ha 1.18E-02 16.6m 2 Ef -18978.649551Ha -20.4671410Ha 2.44E-03 16.6m 3 Ef -18978.648918Ha -20.4665082Ha 1.17E-03 16.7m 4 Ef -18978.648829Ha -20.4664191Ha 8.20E-04 16.7m 5 Ef -18978.648792Ha -20.4663822Ha 5.52E-04 16.7m 6 Ef -18978.648792Ha -20.4663822Ha 9.05E-05 16.7m 7 Ef -18978.648812Ha -20.4664023Ha 3.89E-05 16.7m 8 Ef -18978.648817Ha -20.4664065Ha 1.81E-05 16.8m 9 Ef -18978.648818Ha -20.4664078Ha 1.09E-05 16.8m 10 Ef -18978.648819Ha -20.4664088Ha 6.31E-06 16.8m 11 Ef -18978.648820Ha -20.4664100Ha 2.17E-06 16.8m 12 Ef -18978.648821Ha -20.4664105Ha 9.36E-07 16.8m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16549Ha -4.503eV Energy of Lowest Unoccupied Molecular Orbital: -0.11429Ha -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 16.837299 21.182782 17.723398 -0.001096 -0.001555 0.000063 df S 14.902231 23.279299 21.300703 0.001034 0.001123 -0.000055 df Au 15.877506 18.521503 8.766104 0.000099 0.001518 -0.000114 df S 13.025229 18.233392 5.193033 0.000117 -0.000515 0.000443 df Au 18.001788 24.316503 13.265375 0.000062 -0.000079 -0.000156 df Au 21.496027 25.681451 17.007304 0.001180 0.003229 0.001357 df Au 14.329395 24.423260 9.459786 -0.001447 0.002194 -0.001592 df Au 14.595708 15.373686 13.237870 0.000074 0.000000 0.000075 df Au 11.683582 17.750016 16.961448 -0.002867 -0.000605 0.001527 df Au 16.421633 12.136834 9.485050 -0.001361 -0.002715 -0.001485 df Au 23.289533 22.429115 13.324625 0.000442 -0.000127 -0.000013 df Au 27.849955 20.546175 14.656362 -0.002779 -0.000140 0.001751 df Au 22.273218 27.211146 11.843650 -0.001500 -0.004140 -0.001083 df Au 26.026308 20.081822 9.538210 0.002736 0.000697 -0.001406 df Au 13.602275 20.879341 13.243451 -0.000883 -0.000204 -0.000009 df S 9.832185 15.443529 20.442127 -0.000694 -0.000723 -0.000055 df S 28.461087 18.460968 6.025239 0.000193 -0.000061 -0.000123 df Au 24.095360 16.925985 13.316163 -0.000090 0.000130 0.000098 df Au 21.861060 19.464866 17.758079 -0.000653 0.001876 -0.000166 df S 24.657160 20.104397 21.307971 -0.000205 -0.000888 -0.000620 df Au 20.143990 21.704368 8.804465 0.001496 -0.000865 -0.000105 df S 21.349288 24.316495 5.228732 -0.001229 0.001656 0.000905 df Au 23.479953 13.210654 17.027239 0.002035 -0.002251 0.001877 df S 21.141244 31.329311 10.275299 -0.000615 0.000153 -0.000706 df S 20.382286 28.467886 20.444104 -0.000409 0.000172 -0.000233 df Au 19.807878 13.321725 13.295240 0.000362 -0.000628 -0.000347 df S 26.412177 12.758835 20.495874 0.000599 0.000029 -0.000472 df Au 24.451582 11.777129 11.859158 -0.002964 0.003011 -0.001378 df S 28.587788 10.689516 10.324885 0.000002 -0.000219 -0.000004 df S 31.606971 18.586860 16.269526 -0.000170 -0.000289 -0.000013 df Au 15.886982 10.315331 14.590249 0.001541 0.002682 0.001313 df S 12.308884 8.041602 16.216385 0.000009 0.000276 0.000199 df S 13.805957 10.895884 5.947613 -0.000164 -0.000305 -0.000040 df S 14.547821 27.306431 5.925167 0.000089 0.000709 0.000385 df Au 17.855371 15.970551 17.736631 0.002086 -0.000002 0.000252 df S 17.032720 13.161974 21.249188 -0.001186 0.000126 -0.000180 df Au 20.767245 16.418759 8.808835 -0.002059 -0.001258 -0.000243 df S 22.426287 14.142995 5.201845 0.000667 0.000713 0.000698 df Au 13.001670 25.783945 14.570270 0.001634 -0.002346 0.001226 df Au 9.944823 17.636024 11.801957 0.004057 0.001243 -0.001461 df S 6.958208 14.577977 10.234684 -0.000011 0.000163 0.000249 df S 12.780263 30.046998 16.137045 -0.000109 -0.000058 -0.000140 df Au 11.044328 11.757594 18.288796 0.000198 0.000465 -0.000104 df Au 10.376655 12.686228 8.122954 0.000191 -0.000171 -0.000202 df Au 16.604060 29.268271 18.256679 0.000365 0.000131 0.000253 df Au 17.787136 29.328260 8.179382 0.000438 -0.000653 0.000415 df Au 29.007745 15.660746 18.363748 -0.000237 -0.000231 0.000163 df Au 28.560499 14.589402 8.198120 0.000122 0.000191 -0.000099 df Au 21.327291 10.307919 7.167899 0.001027 -0.000705 -0.000710 df S 20.036678 6.429921 8.918761 -0.000501 0.000495 0.000197 df Au 20.877401 7.084153 13.239600 0.000082 -0.000019 0.000053 df Au 19.385364 9.956160 19.258071 0.000030 -0.000289 -0.000088 df S 21.842357 6.646395 17.566687 -0.000094 0.000165 0.000075 df Au 25.240447 25.167464 7.191986 0.001145 -0.001818 -0.001214 df S 29.190697 26.156101 8.982821 -0.000898 0.000783 0.000589 df Au 28.128944 26.503035 13.285816 -0.000127 0.000229 -0.000200 df Au 26.352004 23.716744 19.342465 0.001550 -0.000100 0.000667 df S 27.945388 27.495805 17.619094 -0.000713 0.000003 -0.000154 df Au 10.276123 21.103836 7.177272 -0.000740 -0.000375 -0.000483 df S 7.570432 24.186870 8.893642 0.000699 -0.000017 0.000197 df Au 7.751334 23.207460 13.231928 0.000157 0.000162 0.000060 df Au 10.962044 22.914771 19.265556 -0.000241 -0.000843 0.000183 df S 6.866892 22.569123 17.548329 -0.000082 0.000437 -0.000173 df Au 18.895899 18.873373 13.265375 -0.000137 0.000255 0.000314 df C 5.068739 16.015529 7.701640 -0.000003 0.000133 -0.000009 df C 13.478604 7.462636 6.346483 0.000228 -0.000071 0.000109 df C 6.417239 15.774276 19.893872 -0.000252 0.000333 -0.000143 df C 13.337645 5.937588 18.778561 0.000210 -0.000452 -0.000043 df C 5.156262 25.441728 18.478009 0.000188 0.000080 0.000296 df C 4.336246 23.286773 7.998272 -0.000393 -0.000264 -0.000249 df C 14.591673 20.151368 2.752941 0.000316 -0.000128 -0.000310 df C 14.776188 20.805016 23.738562 -0.000119 0.000007 0.000203 df C 10.435762 30.247519 18.691446 -0.000629 0.000042 -0.000042 df C 22.371580 31.262181 19.885014 0.000598 0.000320 -0.000215 df C 23.290134 32.245481 7.707699 0.000287 -0.000045 0.000223 df C 11.726413 29.298303 6.291569 -0.000552 -0.000338 -0.000113 df C 22.154095 22.004556 2.759186 0.000066 -0.000277 -0.000238 df C 29.903275 29.420614 8.044689 -0.000119 0.000121 -0.000336 df C 31.287331 27.678141 18.545302 0.000185 0.000018 0.000222 df C 22.557748 21.406839 23.754744 -0.000301 -0.000161 0.000509 df C 32.922650 20.566484 18.800091 -0.000164 0.000419 -0.000270 df C 27.858363 9.651823 19.922521 0.000325 -0.000311 -0.000041 df C 28.296427 8.323052 7.804734 0.000066 0.000049 0.000016 df C 31.594439 19.873240 6.516148 -0.000227 0.000284 0.000205 df C 19.968766 14.539203 2.775289 -0.000116 0.000291 -0.000282 df C 22.392104 4.062832 7.966867 0.000099 -0.000043 -0.000056 df C 20.238991 3.694751 18.451002 -0.000034 -0.000058 -0.000009 df C 19.180448 14.341743 23.717611 0.000273 -0.000087 0.000250 df H 4.229867 14.492239 6.571057 -0.000059 -0.000044 0.000006 df H 6.227647 17.245334 6.500764 0.000015 -0.000080 -0.000013 df H 3.560890 17.113710 8.606400 0.000035 -0.000047 -0.000000 df H 13.149661 6.963602 8.328707 -0.000074 0.000024 -0.000038 df H 15.243184 6.591356 5.696262 -0.000058 -0.000000 -0.000076 df H 11.889232 6.830897 5.173943 -0.000060 0.000026 0.000044 df H 5.445315 14.369576 21.070181 0.000047 -0.000030 0.000023 df H 5.945131 15.486974 17.898675 0.000061 -0.000111 0.000040 df H 5.879575 17.692198 20.468293 0.000030 -0.000096 0.000112 df H 14.109724 4.225569 17.900490 -0.000004 0.000116 -0.000034 df H 11.675891 5.441617 19.915935 0.000003 0.000049 0.000001 df H 14.772726 6.845525 19.967315 -0.000098 0.000066 0.000068 df H 4.925966 25.410028 20.538893 -0.000058 0.000047 -0.000044 df H 3.296979 25.385527 17.561177 0.000004 0.000128 -0.000104 df H 6.170697 27.143972 17.898842 -0.000019 0.000040 -0.000115 df H 3.866484 21.397075 8.686157 0.000025 0.000149 0.000205 df H 4.207881 23.350991 5.929910 0.000033 0.000028 0.000055 df H 3.051313 24.685813 8.829926 0.000058 0.000113 -0.000013 df H 13.237403 20.476875 1.216308 -0.000091 0.000054 0.000114 df H 16.196255 19.043469 2.051451 -0.000075 0.000042 0.000071 df H 15.244112 21.960926 3.519490 -0.000149 0.000023 -0.000018 df H 16.684475 20.629716 24.528405 -0.000057 0.000078 0.000011 df H 14.161007 18.995691 22.942288 0.000181 0.000024 -0.000072 df H 13.459424 21.418066 25.217701 -0.000048 -0.000025 -0.000096 df H 10.418855 28.517272 19.832106 0.000091 0.000012 0.000066 df H 8.584787 30.555671 17.810041 0.000132 0.000071 -0.000003 df H 10.915175 31.877099 19.881521 0.000166 -0.000134 0.000115 df H 22.366127 31.797942 17.885471 -0.000162 -0.000023 0.000081 df H 24.300247 30.780601 20.470289 -0.000124 0.000014 0.000100 df H 21.634428 32.814802 21.045955 -0.000027 -0.000085 0.000051 df H 22.336509 33.668108 6.537873 -0.000040 0.000019 -0.000031 df H 23.823300 30.611933 6.548582 -0.000128 0.000020 -0.000128 df H 24.971130 33.089519 8.580655 -0.000060 -0.000032 -0.000014 df H 10.102074 28.200649 5.620325 0.000101 0.000018 0.000017 df H 11.989245 30.990531 5.122165 0.000058 0.000013 0.000032 df H 11.435009 29.831635 8.271058 0.000166 0.000181 -0.000008 df H 23.255326 22.971031 1.291930 -0.000074 0.000007 -0.000031 df H 20.367202 21.329733 1.954564 0.000040 0.000116 -0.000052 df H 23.244970 20.423917 3.533708 0.000024 0.000080 0.000066 df H 30.160333 29.456317 5.987375 0.000205 -0.000025 0.000074 df H 31.670944 29.968019 8.981906 -0.000109 0.000122 0.000152 df H 28.387713 30.707674 8.602110 -0.000039 -0.000037 0.000090 df H 32.091791 29.371163 17.658233 0.000008 -0.000094 -0.000091 df H 32.328257 26.001991 17.933638 -0.000061 -0.000005 -0.000074 df H 31.371405 27.857796 20.609544 0.000005 0.000123 -0.000062 df H 21.358659 19.850484 24.412743 0.000029 0.000049 -0.000080 df H 21.391020 22.947967 23.011223 0.000110 0.000039 -0.000025 df H 23.734765 22.093907 25.317678 0.000043 0.000062 -0.000136 df H 34.055571 22.047968 17.893822 0.000074 -0.000123 -0.000019 df H 34.151752 19.382381 19.980234 0.000002 -0.000052 0.000097 df H 31.422982 21.410473 19.955886 0.000045 -0.000151 0.000095 df H 28.294911 9.385276 17.916736 -0.000113 0.000015 -0.000001 df H 26.499264 8.211652 20.535393 -0.000068 0.000003 -0.000002 df H 29.588952 9.536569 21.057871 -0.000046 0.000065 0.000016 df H 28.125656 6.469450 8.719882 -0.000078 0.000063 0.000050 df H 30.024105 8.373376 6.659450 -0.000011 0.000009 -0.000012 df H 26.639377 8.687133 6.614466 0.000018 -0.000037 0.000002 df H 31.493948 21.849319 5.899016 0.000031 -0.000079 -0.000086 df H 32.957805 18.830135 5.351587 0.000083 -0.000029 -0.000049 df H 32.150696 19.798497 8.508699 0.000059 -0.000146 -0.000036 df H 20.354315 13.199436 1.239977 -0.000000 -0.000088 0.000090 df H 20.122394 16.479367 2.065283 -0.000010 -0.000043 0.000057 df H 18.078018 14.203875 3.550373 0.000064 -0.000201 -0.000038 df H 22.296334 3.865101 5.904800 0.000009 -0.000050 0.000066 df H 21.872716 2.269592 8.870322 0.000091 -0.000010 0.000114 df H 24.298519 4.615443 8.541023 0.000041 0.000021 0.000040 df H 20.330643 3.513148 20.514817 -0.000118 0.000004 -0.000016 df H 21.270258 2.133142 17.557571 -0.000077 -0.000077 -0.000011 df H 18.270788 3.690181 17.824823 0.000005 -0.000009 -0.000064 df H 21.091951 14.633035 22.977687 -0.000099 0.000038 -0.000054 df H 19.209811 12.962642 25.265071 -0.000145 0.000116 -0.000015 df H 18.394204 16.135960 24.394029 0.000058 -0.000007 -0.000098 df binding energy -20.8650417Ha -567.76691eV -13093.273kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.5335004Ha Electrostatic = -1.6095824Ha Exchange-correlation = 7.3707501Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3986312Ha ===================== Total DFT-D energy = -18979.0474518Ha Total Energy Binding E Time Iter Ef -18979.047452Ha -20.8650417Ha 17.0m 14 Df binding energy extrapolated to T=0K -20.8650417 Ha -567.76691 eV Evaluating last optimization step: Predicted energy change = -0.397E-04 Ha Actual energy change = -0.612E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.909915 11.209446 9.378818 2 S 7.885921 12.318874 11.271847 3 Au 8.402014 9.801157 4.638823 4 S 6.892654 9.648696 2.748035 5 Au 9.526136 12.867739 7.019734 6 Au 11.375208 13.590038 8.999878 7 Au 7.582790 12.924233 5.005903 8 Au 7.723716 8.135404 7.005179 9 Au 6.182685 9.392904 8.975612 10 Au 8.689954 6.422536 5.019272 11 Au 12.324290 11.868976 7.051088 12 Au 14.737562 10.872568 7.755813 13 Au 11.786479 14.399518 6.267390 14 Au 13.772529 10.626843 5.047403 15 Au 7.198014 11.048872 7.008133 16 S 5.202968 8.172363 10.817508 17 S 15.060958 9.769124 3.188419 18 Au 12.750715 8.956845 7.046610 19 Au 11.568375 10.300363 9.397171 20 S 13.048007 10.638789 11.275693 21 Au 10.659741 11.485457 4.659122 22 S 11.297557 12.867735 2.766926 23 Au 12.425056 6.990777 9.010427 24 S 11.187464 16.578757 5.437454 25 S 10.785841 15.064556 10.818554 26 Au 10.481878 7.049553 7.035538 27 S 13.976722 6.751685 10.845949 28 Au 12.939220 6.232188 6.275596 29 S 15.128006 5.656648 5.463694 30 S 16.725689 9.835743 8.609462 31 Au 8.407029 5.458638 7.720827 32 S 6.513581 4.255432 8.581341 33 S 7.305798 5.765854 3.147341 34 S 7.698375 14.449941 3.135463 35 Au 9.448655 8.451252 9.385821 36 S 9.013327 6.965016 11.244586 37 Au 10.989553 8.688433 4.661435 38 S 11.867480 7.484150 2.752698 39 Au 6.880187 13.644276 7.710255 40 Au 5.262574 9.332582 6.245327 41 S 3.682125 7.714333 5.415961 42 S 6.763024 15.900187 8.539357 43 Au 5.844407 6.221851 9.678014 44 Au 5.491089 6.713263 4.298482 45 Au 8.786490 15.488102 9.661019 46 Au 9.412547 15.519847 4.328343 47 Au 15.350238 8.287310 9.717677 48 Au 15.113565 7.720379 4.338258 49 Au 11.285916 5.454716 3.793089 50 S 10.602953 3.402568 4.719605 51 Au 11.047845 3.748772 7.006095 52 Au 10.258293 5.268573 10.190932 53 S 11.558477 3.517121 9.295891 54 Au 13.356670 13.318048 3.805835 55 S 15.447052 13.841212 4.753504 56 Au 14.885196 14.024802 7.030551 57 Au 13.944880 12.550361 10.235592 58 S 14.788063 14.550153 9.323623 59 Au 5.437890 11.167669 3.798049 60 S 4.006100 12.799140 4.706313 61 Au 4.101829 12.280859 7.002035 62 Au 5.800864 12.125975 10.194893 63 S 3.633803 11.943065 9.286176 64 Au 9.999279 9.987359 7.019734 65 C 2.682261 8.475053 4.075532 66 C 7.132570 3.949057 3.358414 67 C 3.395857 8.347387 10.527384 68 C 7.057978 3.142036 9.937187 69 C 2.728576 13.463183 9.778141 70 C 2.294643 12.322830 4.232503 71 C 7.721581 10.663645 1.456794 72 C 7.819222 11.009540 12.561906 73 C 5.522368 16.006298 9.891087 74 C 11.838530 16.543234 10.522696 75 C 12.324608 17.063573 4.078739 76 C 6.205351 15.503994 3.329355 77 C 11.723442 11.644310 1.460098 78 C 15.824132 15.568719 4.257066 79 C 16.556542 14.646641 9.813751 80 C 11.937046 11.328011 12.570469 81 C 17.421916 10.883315 9.948579 82 C 14.742011 5.107525 10.542544 83 C 14.973824 4.404369 4.130087 84 C 16.719057 10.516466 3.448197 85 C 10.567016 7.693815 1.468620 86 C 11.849391 2.149958 4.215885 87 C 10.710013 1.955178 9.763850 88 C 10.149856 7.589324 12.550819 89 H 2.238349 7.668963 3.477254 90 H 3.295529 9.125838 3.440056 91 H 1.884342 9.056185 4.554311 92 H 6.958501 3.684980 4.407362 93 H 8.066345 3.487996 3.014332 94 H 6.291511 3.614755 2.737933 95 H 2.881537 7.604052 11.149860 96 H 3.146028 8.195354 9.471571 97 H 3.111337 9.362308 10.831354 98 H 7.466545 2.236075 9.472531 99 H 6.178616 2.879580 10.539059 100 H 7.817390 3.622496 10.566248 101 H 2.606709 13.446408 10.868714 102 H 1.744686 13.433442 9.292974 103 H 3.265392 14.363972 9.471659 104 H 2.046055 11.322845 4.596516 105 H 2.226715 12.356812 3.137973 106 H 1.614685 13.063169 4.672596 107 H 7.004932 10.835896 0.643642 108 H 8.570689 10.077370 1.085581 109 H 8.066836 11.621221 1.862434 110 H 8.829044 10.916776 12.979873 111 H 7.493682 10.052087 12.140536 112 H 7.122421 11.333953 13.344633 113 H 5.513420 15.090691 10.494698 114 H 4.542874 16.169365 9.424668 115 H 5.776062 16.868634 10.520848 116 H 11.835645 16.826746 9.464584 117 H 12.859137 16.288393 10.832410 118 H 11.448446 17.364846 11.137040 119 H 11.819972 17.816395 3.459693 120 H 12.606747 16.199137 3.465360 121 H 13.214153 17.510219 4.540687 122 H 5.345787 14.923141 2.974148 123 H 6.344435 16.399483 2.710533 124 H 6.051146 15.786222 4.376856 125 H 12.306189 12.155746 0.683660 126 H 10.777859 11.287209 1.034311 127 H 12.300708 10.807872 1.869958 128 H 15.960161 15.587612 3.168382 129 H 16.759542 15.858393 4.753020 130 H 15.022131 16.249801 4.552040 131 H 16.982244 15.542550 9.344335 132 H 17.107377 13.759661 9.490073 133 H 16.601033 14.741711 10.906101 134 H 11.302516 10.504424 12.918667 135 H 11.319640 12.143541 12.177015 136 H 12.559897 11.691592 13.397538 137 H 18.021432 11.667282 9.469003 138 H 18.072329 10.256714 10.573085 139 H 16.628326 11.329935 10.560200 140 H 14.973022 4.966474 9.481128 141 H 14.022806 4.345419 10.866862 142 H 15.657799 5.046535 11.143346 143 H 14.883456 3.423486 4.614363 144 H 15.888072 4.431000 3.524029 145 H 14.096951 4.597033 3.500225 146 H 16.665880 11.562162 3.121625 147 H 17.440519 9.964478 2.831938 148 H 17.013416 10.476913 4.502610 149 H 10.771040 6.984841 0.656167 150 H 10.648312 8.720505 1.092901 151 H 9.566475 7.516367 1.878777 152 H 11.798712 2.045323 3.124686 153 H 11.574543 1.201016 4.693972 154 H 12.858222 2.442387 4.519715 155 H 10.758513 1.859078 10.855974 156 H 11.255736 1.128810 9.291066 157 H 9.668484 1.952760 9.432490 158 H 11.161380 7.743469 12.159268 159 H 10.165394 6.859535 13.369700 160 H 9.733793 8.538782 12.908764 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.390E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.192993 Norm of Displacement of Cartesian Coordinates: 0.142982 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 39 -18979.0474518 -0.0000612 0.000531 0.032632 Step 39 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.611899E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.530724E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.326320E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.648685Ha -20.4662752Ha 1.52E-02 17.0m 1 Ef -18978.641441Ha -20.4590306Ha 1.18E-02 17.0m 2 Ef -18978.649616Ha -20.4672058Ha 2.43E-03 17.1m 3 Ef -18978.648986Ha -20.4665760Ha 1.17E-03 17.1m 4 Ef -18978.648897Ha -20.4664870Ha 8.18E-04 17.1m 5 Ef -18978.648861Ha -20.4664508Ha 5.53E-04 17.1m 6 Ef -18978.648861Ha -20.4664511Ha 9.05E-05 17.1m 7 Ef -18978.648881Ha -20.4664713Ha 3.88E-05 17.2m 8 Ef -18978.648885Ha -20.4664753Ha 1.80E-05 17.2m 9 Ef -18978.648887Ha -20.4664766Ha 1.09E-05 17.2m 10 Ef -18978.648888Ha -20.4664777Ha 6.02E-06 17.2m 11 Ef -18978.648889Ha -20.4664789Ha 2.12E-06 17.2m 12 Ef -18978.648889Ha -20.4664794Ha 9.22E-07 17.3m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16563Ha -4.507eV Energy of Lowest Unoccupied Molecular Orbital: -0.11433Ha -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 16.839409 21.180364 17.724493 -0.000957 -0.001632 -0.000035 df S 14.901074 23.277592 21.301202 0.000944 0.001107 0.000079 df Au 15.874698 18.517814 8.763141 0.000257 0.001491 -0.000037 df S 13.023286 18.231407 5.186046 0.000116 -0.000646 0.000258 df Au 18.003754 24.312106 13.269555 0.000091 -0.000246 -0.000059 df Au 21.499115 25.684685 17.007268 0.001148 0.003352 0.001421 df Au 14.332288 24.425389 9.462612 -0.001445 0.002218 -0.001506 df Au 14.596100 15.377476 13.240343 0.000235 0.000048 0.000045 df Au 11.680983 17.752417 16.962919 -0.002870 -0.000607 0.001627 df Au 16.414924 12.140338 9.486619 -0.001427 -0.002640 -0.001445 df Au 23.285419 22.427539 13.321850 0.000351 -0.000182 -0.000120 df Au 27.847264 20.544618 14.652377 -0.002898 -0.000105 0.001636 df Au 22.274866 27.213146 11.846601 -0.001457 -0.004122 -0.001021 df Au 26.024691 20.080331 9.536865 0.002710 0.000774 -0.001358 df Au 13.602579 20.879028 13.243511 -0.000759 -0.000201 -0.000007 df S 9.834594 15.447021 20.446378 -0.000724 -0.000671 -0.000049 df S 28.460904 18.454137 6.026353 0.000371 0.000040 -0.000159 df Au 24.090675 16.924446 13.314228 -0.000227 0.000119 0.000170 df Au 21.860523 19.459690 17.756762 -0.000878 0.001785 -0.000297 df S 24.661455 20.103685 21.305605 -0.000126 -0.000774 -0.000368 df Au 20.139248 21.702132 8.800920 0.001488 -0.000980 -0.000115 df S 21.349474 24.320220 5.230876 -0.001153 0.001637 0.000735 df Au 23.478140 13.209406 17.026419 0.002137 -0.002272 0.001954 df S 21.144224 31.331475 10.276733 -0.000492 0.000204 -0.000737 df S 20.384625 28.470744 20.442400 -0.000296 0.000233 -0.000292 df Au 19.805712 13.320460 13.294664 0.000474 -0.000565 -0.000348 df S 26.406321 12.764873 20.496167 0.000386 0.000053 -0.000456 df Au 24.449388 11.775555 11.859318 -0.003010 0.003046 -0.001320 df S 28.585866 10.683055 10.326418 -0.000040 -0.000363 -0.000113 df S 31.608573 18.590291 16.270256 0.000108 -0.000138 0.000090 df Au 15.879524 10.318908 14.593401 0.001488 0.002681 0.001318 df S 12.304708 8.039707 16.223314 0.000015 0.000049 0.000199 df S 13.809423 10.897241 5.941538 -0.000115 -0.000523 -0.000088 df S 14.549162 27.306567 5.925854 -0.000059 0.000582 0.000236 df Au 17.853539 15.969159 17.738012 0.002095 0.000206 0.000093 df S 17.036981 13.161048 21.256010 -0.001198 -0.000011 -0.000005 df Au 20.764351 16.419095 8.805121 -0.002123 -0.001095 -0.000206 df S 22.419918 14.144892 5.194376 0.000584 0.000716 0.000521 df Au 13.002711 25.785411 14.569157 0.001649 -0.002439 0.001079 df Au 9.943580 17.634692 11.800082 0.003968 0.001227 -0.001500 df S 6.958440 14.575762 10.228071 -0.000238 0.000280 0.000128 df S 12.778301 30.049305 16.140710 -0.000414 0.000098 0.000034 df Au 11.045072 11.757882 18.297864 0.000148 0.000513 0.000043 df Au 10.376813 12.681136 8.117515 0.000145 -0.000316 -0.000249 df Au 16.604809 29.270699 18.258099 0.000496 0.000167 0.000332 df Au 17.789855 29.330088 8.180670 0.000537 -0.000559 0.000468 df Au 29.005497 15.663932 18.361639 -0.000220 -0.000223 0.000128 df Au 28.561694 14.582199 8.198968 0.000261 0.000058 -0.000149 df Au 21.325512 10.311720 7.167265 0.001042 -0.000764 -0.000659 df S 20.042394 6.432768 8.920448 -0.000435 0.000487 0.000297 df Au 20.877002 7.085984 13.241537 0.000099 -0.000036 0.000164 df Au 19.382345 9.954270 19.257819 0.000059 -0.000339 -0.000217 df S 21.834286 6.641509 17.567869 -0.000213 0.000171 0.000014 df Au 25.239178 25.166559 7.199864 0.001116 -0.001799 -0.001127 df S 29.193222 26.154871 8.983091 -0.000853 0.000797 0.000571 df Au 28.137243 26.503856 13.287271 -0.000108 0.000298 -0.000312 df Au 26.355292 23.715099 19.338621 0.001588 -0.000121 0.000637 df S 27.952583 27.495110 17.621434 -0.000589 0.000039 -0.000014 df Au 10.277541 21.102366 7.176606 -0.000831 -0.000303 -0.000479 df S 7.570556 24.182511 8.895317 0.000652 -0.000038 0.000257 df Au 7.749746 23.206810 13.233676 0.000117 0.000192 0.000032 df Au 10.961617 22.921225 19.263241 -0.000273 -0.000709 0.000134 df S 6.864964 22.574186 17.550851 -0.000141 0.000505 -0.000118 df Au 18.894525 18.871077 13.263600 -0.000116 0.000247 0.000318 df C 5.074799 16.008937 7.690264 0.000156 -0.000084 0.000270 df C 13.484936 7.465716 6.339106 0.000051 0.000482 0.000115 df C 6.419490 15.771565 19.898250 -0.000095 0.000278 -0.000071 df C 13.334983 5.938808 18.786255 0.000188 -0.000296 -0.000207 df C 5.160797 25.451113 18.474704 0.000327 -0.000146 0.000118 df C 4.339050 23.275260 8.000187 -0.000122 -0.000441 -0.000184 df C 14.589071 20.155405 2.750361 0.000113 -0.000019 -0.000256 df C 14.766761 20.801673 23.736236 -0.000069 0.000063 0.000028 df C 10.438406 30.249681 18.697254 -0.000320 0.000030 -0.000129 df C 22.369565 31.265547 19.878675 0.000348 0.000098 -0.000084 df C 23.290722 32.246813 7.707665 0.000087 0.000035 0.000236 df C 11.729121 29.299635 6.295460 -0.000387 -0.000233 -0.000090 df C 22.155256 22.011477 2.759822 -0.000020 -0.000167 -0.000071 df C 29.896260 29.421783 8.048065 -0.000229 -0.000041 -0.000340 df C 31.292801 27.671272 18.551371 -0.000050 -0.000133 0.000090 df C 22.563292 21.405586 23.751927 -0.000185 -0.000307 0.000248 df C 32.916570 20.568321 18.804715 -0.000233 0.000181 -0.000321 df C 27.853456 9.656977 19.928383 0.000333 -0.000322 0.000080 df C 28.296589 8.323223 7.801824 0.000105 0.000320 0.000320 df C 31.594779 19.860886 6.517653 -0.000509 -0.000135 0.000164 df C 19.960056 14.537897 2.770519 0.000040 0.000210 -0.000357 df C 22.405460 4.073182 7.970196 0.000042 0.000087 -0.000102 df C 20.223720 3.691221 18.442052 0.000046 -0.000044 -0.000175 df C 19.191838 14.340006 23.718966 0.000305 -0.000005 0.000307 df H 4.246907 14.484085 6.553509 -0.000037 -0.000033 -0.000046 df H 6.233263 17.244515 6.494414 0.000012 -0.000036 -0.000096 df H 3.558687 17.100862 8.589071 0.000020 -0.000007 -0.000011 df H 13.160175 6.963971 8.321471 0.000013 -0.000043 -0.000015 df H 15.249027 6.594141 5.686733 -0.000012 -0.000107 -0.000076 df H 11.895240 6.831211 5.168317 -0.000038 -0.000040 0.000017 df H 5.449401 14.363683 21.072288 0.000019 -0.000064 -0.000027 df H 5.947490 15.485503 17.902763 0.000017 -0.000101 0.000030 df H 5.877525 17.687989 20.473985 0.000014 -0.000080 0.000080 df H 14.100170 4.222035 17.911162 -0.000016 0.000073 0.000000 df H 11.674862 5.448839 19.928953 -0.000001 0.000026 0.000029 df H 14.774593 6.845476 19.970609 -0.000089 0.000064 0.000095 df H 4.938320 25.430267 20.536816 -0.000081 0.000091 -0.000009 df H 3.297483 25.394035 17.566244 -0.000007 0.000147 -0.000045 df H 6.174536 27.150342 17.884934 0.000002 0.000088 -0.000082 df H 3.871563 21.385924 8.690498 -0.000014 0.000180 0.000227 df H 4.209775 23.338109 5.931716 -0.000035 0.000114 0.000036 df H 3.050346 24.672997 8.828729 -0.000010 0.000148 -0.000066 df H 13.231932 20.494842 1.219322 -0.000076 0.000044 0.000091 df H 16.187207 19.044562 2.038053 -0.000044 0.000005 0.000023 df H 15.252243 21.957716 3.524864 -0.000054 -0.000017 0.000021 df H 16.670930 20.629460 24.537444 -0.000048 0.000089 0.000069 df H 14.158000 18.991358 22.937173 0.000148 0.000001 -0.000027 df H 13.440573 21.411263 25.208726 -0.000109 -0.000065 -0.000094 df H 10.423868 28.521191 19.840783 0.000035 -0.000010 0.000061 df H 8.585225 30.554097 17.818741 0.000082 0.000050 0.000011 df H 10.916107 31.882462 19.883645 0.000122 -0.000083 0.000072 df H 22.363745 31.798951 17.878279 -0.000119 0.000018 0.000048 df H 24.299549 30.787489 20.463024 -0.000077 0.000007 0.000048 df H 21.631547 32.820151 21.036548 -0.000040 -0.000034 0.000006 df H 22.339773 33.674602 6.542144 -0.000013 0.000024 -0.000015 df H 23.818207 30.613952 6.544909 -0.000096 0.000020 -0.000113 df H 24.976442 33.082917 8.579070 -0.000012 -0.000120 -0.000021 df H 10.103165 28.201432 5.628490 0.000060 -0.000008 0.000042 df H 11.989211 30.990835 5.123941 0.000027 0.000011 0.000012 df H 11.440325 29.834024 8.275027 0.000123 0.000144 -0.000019 df H 23.263286 22.978031 1.297594 -0.000028 0.000014 -0.000028 df H 20.369310 21.341628 1.948793 0.000030 0.000092 -0.000070 df H 23.240559 20.426446 3.533283 0.000025 0.000054 0.000031 df H 30.127701 29.468260 5.987843 0.000245 -0.000009 0.000060 df H 31.675395 29.965674 8.965950 -0.000068 0.000171 0.000158 df H 28.388789 30.706905 8.630594 -0.000056 -0.000016 0.000134 df H 32.096598 29.375059 17.683493 0.000090 -0.000022 -0.000054 df H 32.337409 26.003607 17.922785 -0.000021 0.000007 -0.000045 df H 31.375416 27.828230 20.617544 0.000002 0.000131 -0.000032 df H 21.368177 19.848094 24.414839 0.000050 0.000040 -0.000028 df H 21.392379 22.943857 23.008772 0.000104 0.000096 0.000015 df H 23.740107 22.097777 25.313012 0.000027 0.000099 -0.000094 df H 34.045223 22.055351 17.902091 0.000065 -0.000084 -0.000011 df H 34.148991 19.386591 19.983721 0.000037 -0.000024 0.000092 df H 31.413638 21.406848 19.960521 0.000024 -0.000103 0.000086 df H 28.294477 9.388966 17.923631 -0.000100 -0.000006 -0.000020 df H 26.492708 8.217214 20.538323 -0.000066 0.000014 -0.000072 df H 29.581983 9.542360 21.066887 -0.000031 0.000071 -0.000032 df H 28.136045 6.465010 8.709773 -0.000070 -0.000004 -0.000019 df H 30.020694 8.383041 6.651392 -0.000006 -0.000008 -0.000048 df H 26.635642 8.684227 6.615597 -0.000022 -0.000046 -0.000061 df H 31.501210 21.836043 5.895127 0.000121 0.000022 -0.000071 df H 32.958428 18.812698 5.357959 0.000096 0.000008 -0.000066 df H 32.148741 19.793169 8.511228 0.000056 -0.000019 -0.000013 df H 20.349302 13.202723 1.232256 -0.000005 -0.000092 0.000122 df H 20.105845 16.480660 2.065730 -0.000049 -0.000013 0.000111 df H 18.070384 14.194910 3.545474 0.000009 -0.000200 -0.000032 df H 22.316044 3.878837 5.907541 0.000019 -0.000059 0.000068 df H 21.888408 2.276855 8.868983 0.000125 -0.000022 0.000115 df H 24.308738 4.628844 8.551619 0.000059 0.000003 0.000074 df H 20.311624 3.502747 20.505615 -0.000157 -0.000037 0.000020 df H 21.253491 2.130184 17.546139 -0.000063 -0.000045 0.000020 df H 18.256055 3.692189 17.813853 -0.000058 0.000010 -0.000020 df H 21.100918 14.633535 22.973563 -0.000078 0.000015 -0.000052 df H 19.227189 12.958837 25.264562 -0.000118 0.000090 -0.000033 df H 18.405202 16.132524 24.399453 0.000031 -0.000036 -0.000107 df binding energy -20.8651036Ha -567.76860eV -13093.312kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.5486469Ha Electrostatic = -1.5945995Ha Exchange-correlation = 7.3708447Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3986242Ha ===================== Total DFT-D energy = -18979.0475137Ha Total Energy Binding E Time Iter Ef -18979.047514Ha -20.8651036Ha 17.4m 14 Df binding energy extrapolated to T=0K -20.8651036 Ha -567.76860 eV Evaluating last optimization step: Predicted energy change = -0.390E-04 Ha Actual energy change = -0.619E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.911032 11.208166 9.379398 2 S 7.885309 12.317971 11.272110 3 Au 8.400529 9.799205 4.637254 4 S 6.891626 9.647645 2.744337 5 Au 9.527176 12.865412 7.021946 6 Au 11.376842 13.591750 8.999859 7 Au 7.584320 12.925359 5.007398 8 Au 7.723923 8.137410 7.006488 9 Au 6.181310 9.394174 8.976390 10 Au 8.686404 6.424390 5.020103 11 Au 12.322113 11.868143 7.049619 12 Au 14.736138 10.871743 7.753704 13 Au 11.787351 14.400577 6.268951 14 Au 13.771673 10.626054 5.046692 15 Au 7.198175 11.048706 7.008164 16 S 5.204243 8.174212 10.819757 17 S 15.060862 9.765509 3.189009 18 Au 12.748236 8.956031 7.045586 19 Au 11.568090 10.297624 9.396474 20 S 13.050280 10.638412 11.274441 21 Au 10.657231 11.484274 4.657247 22 S 11.297655 12.869706 2.768061 23 Au 12.424097 6.990117 9.009993 24 S 11.189041 16.579903 5.438213 25 S 10.787079 15.066069 10.817652 26 Au 10.480731 7.048884 7.035233 27 S 13.973623 6.754880 10.846105 28 Au 12.938059 6.231355 6.275681 29 S 15.126989 5.653229 5.464505 30 S 16.726536 9.837558 8.609849 31 Au 8.403082 5.460531 7.722495 32 S 6.511371 4.254430 8.585008 33 S 7.307632 5.766572 3.144126 34 S 7.699085 14.450013 3.135827 35 Au 9.447686 8.450515 9.386552 36 S 9.015582 6.964527 11.248196 37 Au 10.988021 8.688611 4.659470 38 S 11.864110 7.485154 2.748745 39 Au 6.880738 13.645052 7.709666 40 Au 5.261916 9.331877 6.244335 41 S 3.682248 7.713161 5.412462 42 S 6.761986 15.901407 8.541296 43 Au 5.844800 6.222003 9.682812 44 Au 5.491173 6.710568 4.295604 45 Au 8.786886 15.489387 9.661770 46 Au 9.413986 15.520814 4.329024 47 Au 15.349048 8.288996 9.716561 48 Au 15.114198 7.716568 4.338707 49 Au 11.284975 5.456727 3.792753 50 S 10.605978 3.404074 4.720498 51 Au 11.047634 3.749741 7.007119 52 Au 10.256695 5.267573 10.190799 53 S 11.554206 3.514535 9.296516 54 Au 13.355998 13.317570 3.810004 55 S 15.448388 13.840562 4.753647 56 Au 14.889588 14.025236 7.031321 57 Au 13.946620 12.549490 10.233558 58 S 14.791870 14.549785 9.324861 59 Au 5.438641 11.166891 3.797696 60 S 4.006165 12.796834 4.707199 61 Au 4.100989 12.280515 7.002960 62 Au 5.800638 12.129390 10.193668 63 S 3.632782 11.945745 9.287510 64 Au 9.998552 9.986144 7.018795 65 C 2.685468 8.471565 4.069513 66 C 7.135921 3.950687 3.354511 67 C 3.397048 8.345953 10.529701 68 C 7.056569 3.142682 9.941258 69 C 2.730976 13.468149 9.776392 70 C 2.296126 12.316737 4.233517 71 C 7.720204 10.665781 1.455428 72 C 7.814233 11.007771 12.560675 73 C 5.523766 16.007442 9.894161 74 C 11.837464 16.545015 10.519342 75 C 12.324919 17.064279 4.078721 76 C 6.206784 15.504699 3.331414 77 C 11.724056 11.647972 1.460435 78 C 15.820420 15.569337 4.258853 79 C 16.559437 14.643006 9.816963 80 C 11.939980 11.327348 12.568979 81 C 17.418699 10.884287 9.951026 82 C 14.739414 5.110252 10.545646 83 C 14.973910 4.404460 4.128547 84 C 16.719237 10.509928 3.448993 85 C 10.562407 7.693124 1.466095 86 C 11.856459 2.155435 4.217646 87 C 10.701932 1.953310 9.759114 88 C 10.155883 7.588404 12.551536 89 H 2.247366 7.664648 3.467967 90 H 3.298500 9.125404 3.436696 91 H 1.883176 9.049387 4.545141 92 H 6.964065 3.685175 4.403533 93 H 8.069438 3.489469 3.009289 94 H 6.294690 3.614921 2.734955 95 H 2.883699 7.600934 11.150975 96 H 3.147276 8.194575 9.473734 97 H 3.110252 9.360081 10.834366 98 H 7.461489 2.234205 9.478179 99 H 6.178071 2.883401 10.545948 100 H 7.818378 3.622470 10.567991 101 H 2.613247 13.457118 10.867615 102 H 1.744953 13.437944 9.295656 103 H 3.267424 14.367342 9.464300 104 H 2.048743 11.316944 4.598814 105 H 2.227717 12.349995 3.138929 106 H 1.614173 13.056388 4.671962 107 H 7.002037 10.845403 0.645237 108 H 8.565901 10.077948 1.078491 109 H 8.071139 11.619523 1.865278 110 H 8.821876 10.916640 12.984656 111 H 7.492091 10.049794 12.137829 112 H 7.112445 11.330352 13.339883 113 H 5.516074 15.092764 10.499290 114 H 4.543105 16.168532 9.429272 115 H 5.776555 16.871472 10.521972 116 H 11.834384 16.827280 9.460778 117 H 12.858768 16.292037 10.828566 118 H 11.446922 17.367676 11.132062 119 H 11.821699 17.819832 3.461954 120 H 12.604052 16.200206 3.463417 121 H 13.216964 17.506726 4.539848 122 H 5.346365 14.923555 2.978469 123 H 6.344417 16.399644 2.711473 124 H 6.053959 15.787485 4.378956 125 H 12.310401 12.159451 0.686657 126 H 10.778975 11.293503 1.031257 127 H 12.298374 10.809210 1.869733 128 H 15.942893 15.593931 3.168630 129 H 16.761897 15.857152 4.744576 130 H 15.022700 16.249394 4.567114 131 H 16.984788 15.544612 9.357701 132 H 17.112220 13.760516 9.484330 133 H 16.603155 14.726065 10.910334 134 H 11.307552 10.503159 12.919776 135 H 11.320359 12.141366 12.175718 136 H 12.562724 11.693640 13.395069 137 H 18.015956 11.671189 9.473378 138 H 18.070868 10.258942 10.574930 139 H 16.623381 11.328016 10.562653 140 H 14.972792 4.968427 9.484777 141 H 14.019337 4.348362 10.868413 142 H 15.654112 5.049599 11.148117 143 H 14.888954 3.421136 4.609013 144 H 15.886267 4.436114 3.519765 145 H 14.094975 4.595495 3.500823 146 H 16.669723 11.555137 3.119567 147 H 17.440849 9.955251 2.835310 148 H 17.012381 10.474094 4.503948 149 H 10.768387 6.986580 0.652082 150 H 10.639555 8.721190 1.093137 151 H 9.562436 7.511623 1.876184 152 H 11.809142 2.052592 3.126136 153 H 11.582846 1.204860 4.693263 154 H 12.863630 2.449479 4.525322 155 H 10.748448 1.853574 10.851104 156 H 11.246863 1.127245 9.285017 157 H 9.660688 1.953822 9.426685 158 H 11.166125 7.743733 12.157086 159 H 10.174590 6.857521 13.369431 160 H 9.739613 8.536964 12.911634 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.359E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.182241 Norm of Displacement of Cartesian Coordinates: 0.133089 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 40 -18979.0475137 -0.0000619 0.000478 0.034629 Step 40 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.618985E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.478054E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.346291E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.648738Ha -20.4663281Ha 1.52E-02 17.4m 1 Ef -18978.641488Ha -20.4590779Ha 1.18E-02 17.5m 2 Ef -18978.649653Ha -20.4672425Ha 2.43E-03 17.5m 3 Ef -18978.649026Ha -20.4666163Ha 1.17E-03 17.5m 4 Ef -18978.648938Ha -20.4665278Ha 8.18E-04 17.5m 5 Ef -18978.648902Ha -20.4664921Ha 5.54E-04 17.5m 6 Ef -18978.648903Ha -20.4664927Ha 9.06E-05 17.6m 7 Ef -18978.648923Ha -20.4665130Ha 3.87E-05 17.6m 8 Ef -18978.648927Ha -20.4665170Ha 1.79E-05 17.6m 9 Ef -18978.648928Ha -20.4665183Ha 1.08E-05 17.6m 10 Ef -18978.648930Ha -20.4665195Ha 5.75E-06 17.6m 11 Ef -18978.648931Ha -20.4665206Ha 2.08E-06 17.7m 12 Ef -18978.648931Ha -20.4665211Ha 9.13E-07 17.7m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16577Ha -4.511eV Energy of Lowest Unoccupied Molecular Orbital: -0.11433Ha -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 16.840789 21.178627 17.725560 -0.000874 -0.001662 -0.000083 df S 14.898870 23.276296 21.300855 0.000778 0.001075 0.000148 df Au 15.873311 18.516032 8.760082 0.000380 0.001491 -0.000011 df S 13.022297 18.232450 5.180472 0.000194 -0.000774 0.000065 df Au 18.005611 24.308936 13.273159 0.000079 -0.000355 0.000031 df Au 21.501432 25.686771 17.007482 0.001113 0.003501 0.001525 df Au 14.335894 24.428859 9.464538 -0.001426 0.002251 -0.001375 df Au 14.596551 15.380792 13.242250 0.000339 0.000085 0.000042 df Au 11.680051 17.754798 16.963424 -0.002879 -0.000664 0.001736 df Au 16.407817 12.142943 9.488461 -0.001533 -0.002557 -0.001413 df Au 23.282227 22.426283 13.319045 0.000308 -0.000226 -0.000241 df Au 27.844850 20.542574 14.647475 -0.003057 -0.000101 0.001468 df Au 22.275766 27.214831 11.848286 -0.001459 -0.004089 -0.001010 df Au 26.024495 20.078073 9.535824 0.002701 0.000788 -0.001316 df Au 13.603475 20.879758 13.242636 -0.000619 -0.000154 0.000001 df S 9.839920 15.449882 20.448556 -0.000746 -0.000479 -0.000048 df S 28.462113 18.448091 6.028107 0.000517 0.000118 -0.000111 df Au 24.086883 16.922975 13.312359 -0.000307 0.000084 0.000196 df Au 21.859379 19.454287 17.756718 -0.001026 0.001721 -0.000302 df S 24.662883 20.101405 21.304976 -0.000102 -0.000666 -0.000159 df Au 20.136313 21.700699 8.798232 0.001497 -0.001088 -0.000138 df S 21.351535 24.322974 5.233289 -0.001117 0.001586 0.000540 df Au 23.475172 13.209448 17.025959 0.002217 -0.002301 0.002009 df S 21.148486 31.334701 10.279999 -0.000283 0.000284 -0.000651 df S 20.385678 28.471124 20.441515 -0.000104 0.000252 -0.000307 df Au 19.802631 13.319485 13.294558 0.000548 -0.000505 -0.000312 df S 26.399510 12.772617 20.497137 0.000154 -0.000058 -0.000391 df Au 24.446874 11.774972 11.859950 -0.003008 0.003115 -0.001284 df S 28.583709 10.678107 10.329019 -0.000052 -0.000363 -0.000174 df S 31.610694 18.592911 16.267896 0.000311 0.000018 0.000125 df Au 15.871894 10.322113 14.596878 0.001444 0.002697 0.001344 df S 12.300180 8.035519 16.227794 0.000009 -0.000169 0.000147 df S 13.811580 10.898093 5.937220 -0.000080 -0.000660 -0.000075 df S 14.551273 27.308387 5.925504 -0.000247 0.000435 0.000038 df Au 17.850470 15.967938 17.739236 0.002090 0.000338 -0.000016 df S 17.038913 13.159458 21.260522 -0.001201 -0.000140 0.000105 df Au 20.762936 16.420291 8.802295 -0.002164 -0.000935 -0.000217 df S 22.416420 14.146937 5.189436 0.000533 0.000758 0.000352 df Au 13.004906 25.787594 14.566149 0.001713 -0.002501 0.000943 df Au 9.944055 17.632846 11.798464 0.003945 0.001168 -0.001506 df S 6.959099 14.572565 10.224712 -0.000354 0.000304 -0.000025 df S 12.778024 30.051813 16.140729 -0.000636 0.000168 0.000156 df Au 11.047178 11.756259 18.304184 0.000122 0.000451 0.000154 df Au 10.377679 12.678077 8.115076 0.000095 -0.000331 -0.000221 df Au 16.604799 29.272000 18.258122 0.000500 0.000232 0.000352 df Au 17.793144 29.332983 8.182057 0.000550 -0.000488 0.000470 df Au 29.003354 15.668295 18.358789 -0.000146 -0.000155 0.000070 df Au 28.560120 14.576482 8.201678 0.000254 -0.000075 -0.000147 df Au 21.324201 10.314864 7.166661 0.001067 -0.000805 -0.000636 df S 20.046774 6.434270 8.920739 -0.000420 0.000435 0.000392 df Au 20.876367 7.086897 13.241946 0.000131 -0.000041 0.000207 df Au 19.380718 9.954102 19.256871 0.000095 -0.000272 -0.000265 df S 21.827343 6.637377 17.568012 -0.000297 0.000109 -0.000043 df Au 25.240111 25.164933 7.208080 0.001056 -0.001818 -0.001027 df S 29.199478 26.154615 8.981353 -0.000694 0.000796 0.000525 df Au 28.146552 26.502426 13.286541 -0.000098 0.000360 -0.000352 df Au 26.356326 23.709666 19.333756 0.001565 -0.000206 0.000615 df S 27.957614 27.490214 17.621321 -0.000487 0.000072 0.000084 df Au 10.277814 21.102660 7.177442 -0.000929 -0.000274 -0.000478 df S 7.567631 24.180210 8.897501 0.000499 0.000005 0.000279 df Au 7.743774 23.207572 13.236093 0.000068 0.000221 0.000021 df Au 10.962206 22.927483 19.257699 -0.000210 -0.000572 0.000036 df S 6.862210 22.578498 17.554585 -0.000169 0.000505 0.000013 df Au 18.893401 18.869323 13.262152 -0.000114 0.000226 0.000298 df C 5.076580 16.000987 7.684615 0.000239 -0.000259 0.000426 df C 13.490653 7.467006 6.331355 -0.000134 0.000784 0.000060 df C 6.424612 15.766747 19.900938 0.000086 0.000083 0.000024 df C 13.331348 5.939793 18.793524 0.000084 -0.000023 -0.000280 df C 5.164416 25.459239 18.476289 0.000346 -0.000258 -0.000113 df C 4.340357 23.264620 7.999814 0.000165 -0.000404 -0.000059 df C 14.587985 20.162458 2.750018 -0.000113 0.000091 -0.000109 df C 14.756230 20.798936 23.733516 -0.000002 0.000079 -0.000154 df C 10.441350 30.250841 18.698261 0.000125 0.000010 -0.000133 df C 22.366333 31.265778 19.871716 -0.000035 -0.000150 0.000077 df C 23.292014 32.249508 7.708699 -0.000141 0.000093 0.000156 df C 11.733620 29.303323 6.300707 -0.000070 -0.000030 -0.000039 df C 22.158611 22.016179 2.762307 -0.000097 -0.000005 0.000100 df C 29.890869 29.424725 8.050118 -0.000324 -0.000135 -0.000222 df C 31.296039 27.662225 18.555420 -0.000249 -0.000190 -0.000121 df C 22.564787 21.405810 23.747991 0.000008 -0.000309 -0.000097 df C 32.915636 20.567724 18.805765 -0.000181 -0.000134 -0.000232 df C 27.846993 9.664367 19.934900 0.000200 -0.000225 0.000142 df C 28.297108 8.322398 7.800916 0.000100 0.000448 0.000471 df C 31.597161 19.850667 6.517055 -0.000553 -0.000474 0.000040 df C 19.954439 14.540035 2.768987 0.000162 0.000029 -0.000261 df C 22.417487 4.081968 7.972255 -0.000001 0.000176 -0.000060 df C 20.209439 3.689814 18.436393 0.000073 -0.000028 -0.000253 df C 19.198917 14.337112 23.719340 0.000227 0.000067 0.000222 df H 4.259475 14.474121 6.542795 -0.000010 -0.000020 -0.000060 df H 6.232468 17.243565 6.493333 0.000001 0.000008 -0.000129 df H 3.552718 17.085187 8.580012 -0.000003 0.000030 -0.000020 df H 13.169907 6.961964 8.313670 0.000111 -0.000092 0.000017 df H 15.255288 6.597427 5.677045 0.000032 -0.000156 -0.000058 df H 11.901254 6.830297 5.161354 -0.000007 -0.000088 -0.000004 df H 5.456527 14.356424 21.073650 -0.000010 -0.000075 -0.000064 df H 5.952571 15.481629 17.905201 -0.000029 -0.000043 0.000007 df H 5.877941 17.682101 20.476544 -0.000003 -0.000034 0.000023 df H 14.090497 4.217824 17.922703 0.000004 0.000001 0.000032 df H 11.672763 5.455697 19.941174 -0.000003 -0.000028 0.000031 df H 14.775733 6.845708 19.972677 -0.000045 0.000034 0.000087 df H 4.953455 25.447057 20.539896 -0.000076 0.000118 0.000029 df H 3.296056 25.401310 17.578693 0.000003 0.000150 0.000024 df H 6.177004 27.155825 17.876571 0.000046 0.000126 -0.000009 df H 3.876443 21.373689 8.688535 -0.000065 0.000141 0.000195 df H 4.212305 23.327119 5.931114 -0.000075 0.000111 0.000012 df H 3.045460 24.658132 8.825978 -0.000064 0.000140 -0.000102 df H 13.229501 20.514395 1.222987 -0.000044 0.000018 0.000034 df H 16.180457 19.049003 2.028193 -0.000012 -0.000035 -0.000035 df H 15.261195 21.957985 3.531746 0.000044 -0.000050 0.000042 df H 16.657054 20.627453 24.543589 -0.000022 0.000100 0.000140 df H 14.150321 18.988293 22.932825 0.000085 -0.000030 0.000020 df H 13.423605 21.407202 25.201131 -0.000159 -0.000082 -0.000066 df H 10.428992 28.523688 19.843880 -0.000050 -0.000039 0.000011 df H 8.586216 30.550061 17.821287 -0.000006 0.000025 0.000020 df H 10.914388 31.887309 19.881388 0.000033 -0.000023 0.000017 df H 22.360960 31.795524 17.870036 -0.000030 0.000052 -0.000007 df H 24.297850 30.791094 20.454690 0.000001 -0.000006 -0.000030 df H 21.628543 32.823542 21.025622 -0.000037 0.000029 -0.000040 df H 22.342926 33.681583 6.547203 0.000026 0.000039 0.000025 df H 23.814929 30.616985 6.543417 -0.000051 0.000010 -0.000070 df H 24.981903 33.079381 8.578199 0.000048 -0.000175 -0.000022 df H 10.105582 28.205731 5.636813 -0.000013 -0.000045 0.000070 df H 11.990690 30.994644 5.128753 -0.000028 -0.000017 -0.000032 df H 11.446643 29.835723 8.281049 0.000036 0.000057 -0.000021 df H 23.273189 22.982013 1.304474 0.000036 0.000022 -0.000007 df H 20.373563 21.350021 1.945992 0.000007 0.000037 -0.000060 df H 23.238524 20.427192 3.535311 0.000011 0.000008 -0.000021 df H 30.093072 29.482036 5.986960 0.000221 0.000043 0.000022 df H 31.682207 29.965036 8.946180 -0.000021 0.000182 0.000120 df H 28.391899 30.708018 8.657250 -0.000043 -0.000006 0.000135 df H 32.097451 29.377240 17.706908 0.000126 0.000040 -0.000020 df H 32.345574 26.003748 17.910636 0.000025 -0.000006 0.000024 df H 31.376792 27.795861 20.623345 0.000018 0.000080 0.000018 df H 21.372352 19.847909 24.415578 0.000050 0.000012 0.000032 df H 21.390137 22.940477 23.003142 0.000060 0.000107 0.000047 df H 23.739920 22.102771 25.308521 0.000007 0.000086 -0.000010 df H 34.039937 22.059914 17.905983 0.000028 -0.000007 -0.000001 df H 34.151348 19.386750 19.981661 0.000053 0.000014 0.000038 df H 31.411119 21.402511 19.962464 -0.000006 -0.000007 0.000034 df H 28.293162 9.394472 17.931388 -0.000047 -0.000020 -0.000029 df H 26.485359 8.224648 20.542670 -0.000029 0.000021 -0.000102 df H 29.573640 9.549843 21.076457 0.000004 0.000045 -0.000069 df H 28.147652 6.460507 8.703447 -0.000040 -0.000074 -0.000078 df H 30.017801 8.391669 6.645785 -0.000002 -0.000025 -0.000058 df H 26.632112 8.679685 6.618980 -0.000046 -0.000035 -0.000091 df H 31.507315 21.824527 5.888883 0.000143 0.000109 -0.000029 df H 32.960077 18.797224 5.361598 0.000059 0.000041 -0.000055 df H 32.149558 19.790780 8.511422 0.000026 0.000110 0.000008 df H 20.344917 13.209991 1.226568 0.000017 -0.000047 0.000076 df H 20.095634 16.485027 2.068895 -0.000073 0.000017 0.000119 df H 18.065355 14.193439 3.544143 -0.000040 -0.000136 -0.000022 df H 22.335365 3.892156 5.908815 0.000041 -0.000067 0.000050 df H 21.901806 2.282298 8.865079 0.000142 -0.000022 0.000091 df H 24.317526 4.640344 8.561388 0.000078 -0.000002 0.000072 df H 20.296192 3.496486 20.499665 -0.000164 -0.000070 0.000039 df H 21.236494 2.128465 17.538103 -0.000047 -0.000001 0.000039 df H 18.241796 3.696140 17.807891 -0.000115 0.000021 0.000007 df H 21.106133 14.634013 22.970090 -0.000014 -0.000032 -0.000021 df H 19.241179 12.952565 25.262104 -0.000050 0.000034 -0.000027 df H 18.411330 16.127117 24.405805 0.000008 -0.000027 -0.000082 df binding energy -20.8651609Ha -567.77016eV -13093.348kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.5628863Ha Electrostatic = -1.5806212Ha Exchange-correlation = 7.3710641Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3986398Ha ===================== Total DFT-D energy = -18979.0475709Ha Total Energy Binding E Time Iter Ef -18979.047571Ha -20.8651609Ha 17.8m 14 Df binding energy extrapolated to T=0K -20.8651609 Ha -567.77016 eV Evaluating last optimization step: Predicted energy change = -0.359E-04 Ha Actual energy change = -0.573E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.911762 11.207247 9.379963 2 S 7.884143 12.317285 11.271927 3 Au 8.399794 9.798262 4.635636 4 S 6.891103 9.648197 2.741388 5 Au 9.528159 12.863735 7.023853 6 Au 11.378068 13.592854 8.999972 7 Au 7.586229 12.927196 5.008418 8 Au 7.724162 8.139164 7.007497 9 Au 6.180817 9.395435 8.976657 10 Au 8.682643 6.425769 5.021077 11 Au 12.320424 11.867478 7.048135 12 Au 14.734860 10.870662 7.751110 13 Au 11.787828 14.401468 6.269843 14 Au 13.771570 10.624859 5.046141 15 Au 7.198649 11.049092 7.007701 16 S 5.207061 8.175725 10.820910 17 S 15.061502 9.762309 3.189937 18 Au 12.746229 8.955253 7.044597 19 Au 11.567485 10.294765 9.396450 20 S 13.051036 10.637205 11.274108 21 Au 10.655678 11.483515 4.655824 22 S 11.298746 12.871163 2.769337 23 Au 12.422526 6.990139 9.009749 24 S 11.191297 16.581610 5.439941 25 S 10.787636 15.066270 10.817184 26 Au 10.479101 7.048368 7.035177 27 S 13.970019 6.758978 10.846618 28 Au 12.936729 6.231047 6.276015 29 S 15.125847 5.650611 5.465881 30 S 16.727659 9.838945 8.608600 31 Au 8.399045 5.462227 7.724335 32 S 6.508975 4.252214 8.587379 33 S 7.308773 5.767023 3.141842 34 S 7.700202 14.450976 3.135642 35 Au 9.446062 8.449869 9.387199 36 S 9.016605 6.963686 11.250584 37 Au 10.987273 8.689244 4.657974 38 S 11.862258 7.486236 2.746131 39 Au 6.881900 13.646207 7.708074 40 Au 5.262167 9.330900 6.243478 41 S 3.682597 7.711469 5.410684 42 S 6.761839 15.902735 8.541306 43 Au 5.845915 6.221144 9.686157 44 Au 5.491631 6.708950 4.294313 45 Au 8.786881 15.490076 9.661782 46 Au 9.415726 15.522346 4.329758 47 Au 15.347914 8.291305 9.715053 48 Au 15.113364 7.713542 4.340141 49 Au 11.284281 5.458391 3.792434 50 S 10.608296 3.404869 4.720652 51 Au 11.047298 3.750225 7.007336 52 Au 10.255834 5.267484 10.190297 53 S 11.550532 3.512349 9.296591 54 Au 13.356492 13.316709 3.814352 55 S 15.451699 13.840426 4.752727 56 Au 14.894514 14.024480 7.030935 57 Au 13.947167 12.546615 10.230983 58 S 14.794532 14.547195 9.324801 59 Au 5.438785 11.167047 3.798139 60 S 4.004618 12.795616 4.708355 61 Au 4.097828 12.280918 7.004239 62 Au 5.800950 12.132702 10.190735 63 S 3.631325 11.948027 9.289486 64 Au 9.997957 9.985216 7.018029 65 C 2.686410 8.467358 4.066523 66 C 7.138946 3.951369 3.350409 67 C 3.399758 8.343403 10.531123 68 C 7.054645 3.143203 9.945105 69 C 2.732891 13.472449 9.777231 70 C 2.296818 12.311107 4.233319 71 C 7.719629 10.669513 1.455247 72 C 7.808661 11.006323 12.559236 73 C 5.525325 16.008056 9.894694 74 C 11.835754 16.545137 10.515659 75 C 12.325603 17.065704 4.079268 76 C 6.209164 15.506651 3.334190 77 C 11.725832 11.650460 1.461750 78 C 15.817566 15.570894 4.259939 79 C 16.561150 14.638219 9.819105 80 C 11.940771 11.327467 12.566895 81 C 17.418204 10.883971 9.951582 82 C 14.735994 5.114163 10.549095 83 C 14.974185 4.404023 4.128067 84 C 16.720497 10.504521 3.448677 85 C 10.559435 7.694255 1.465285 86 C 11.862823 2.160084 4.218736 87 C 10.694374 1.952566 9.756119 88 C 10.159629 7.586873 12.551734 89 H 2.254017 7.659375 3.462298 90 H 3.298080 9.124902 3.436124 91 H 1.880017 9.041092 4.540347 92 H 6.969215 3.684113 4.399405 93 H 8.072751 3.491208 3.004163 94 H 6.297872 3.614437 2.731271 95 H 2.887470 7.597093 11.151695 96 H 3.149965 8.192525 9.475024 97 H 3.110472 9.356965 10.835721 98 H 7.456370 2.231976 9.484286 99 H 6.176960 2.887031 10.552415 100 H 7.818981 3.622593 10.569085 101 H 2.621256 13.466003 10.869245 102 H 1.744198 13.441794 9.302244 103 H 3.268730 14.370244 9.459874 104 H 2.051325 11.310469 4.597775 105 H 2.229056 12.344180 3.138611 106 H 1.611588 13.048521 4.670507 107 H 7.000750 10.855750 0.647177 108 H 8.562329 10.080298 1.073274 109 H 8.075876 11.619665 1.868920 110 H 8.814534 10.915578 12.987908 111 H 7.488027 10.048172 12.135528 112 H 7.103466 11.328203 13.335864 113 H 5.518785 15.094086 10.500929 114 H 4.543630 16.166396 9.430619 115 H 5.775646 16.874037 10.520777 116 H 11.832910 16.825467 9.456416 117 H 12.857869 16.293945 10.824156 118 H 11.445332 17.369471 11.126280 119 H 11.823367 17.823526 3.464631 120 H 12.602318 16.201811 3.462627 121 H 13.219854 17.504855 4.539388 122 H 5.347644 14.925830 2.982873 123 H 6.345200 16.401659 2.714019 124 H 6.057302 15.788385 4.382142 125 H 12.315641 12.161558 0.690298 126 H 10.781225 11.297944 1.029775 127 H 12.297297 10.809605 1.870806 128 H 15.924568 15.601221 3.168163 129 H 16.765502 15.856814 4.734114 130 H 15.024346 16.249983 4.581220 131 H 16.985240 15.545766 9.370092 132 H 17.116540 13.760591 9.477900 133 H 16.603883 14.708936 10.913404 134 H 11.309761 10.503061 12.920168 135 H 11.319173 12.139578 12.172738 136 H 12.562625 11.696283 13.392693 137 H 18.013159 11.673604 9.475438 138 H 18.072115 10.259026 10.573839 139 H 16.622048 11.325721 10.563681 140 H 14.972097 4.971340 9.488882 141 H 14.015448 4.352296 10.870713 142 H 15.649696 5.053560 11.153181 143 H 14.895096 3.418753 4.605666 144 H 15.884736 4.440680 3.516798 145 H 14.093107 4.593091 3.502613 146 H 16.672953 11.549042 3.116263 147 H 17.441722 9.947062 2.837235 148 H 17.012813 10.472830 4.504051 149 H 10.766066 6.990426 0.649072 150 H 10.634152 8.723501 1.094812 151 H 9.559774 7.510844 1.875479 152 H 11.819366 2.059640 3.126810 153 H 11.589936 1.207740 4.691198 154 H 12.868281 2.455564 4.530491 155 H 10.740283 1.850261 10.847956 156 H 11.237869 1.126335 9.280765 157 H 9.653143 1.955913 9.423530 158 H 11.168884 7.743986 12.155248 159 H 10.181994 6.854202 13.368130 160 H 9.742856 8.534103 12.914996 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.321E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.145304 Norm of Displacement of Cartesian Coordinates: 0.110050 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 41 -18979.0475709 -0.0000573 0.000588 0.028773 Step 41 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.572780E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.587746E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.287735E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.648807Ha -20.4663968Ha 1.52E-02 17.8m 1 Ef -18978.641501Ha -20.4590907Ha 1.18E-02 17.9m 2 Ef -18978.649652Ha -20.4672421Ha 2.43E-03 17.9m 3 Ef -18978.649027Ha -20.4666174Ha 1.17E-03 17.9m 4 Ef -18978.648940Ha -20.4665298Ha 8.22E-04 17.9m 5 Ef -18978.648904Ha -20.4664940Ha 5.56E-04 17.9m 6 Ef -18978.648905Ha -20.4664948Ha 9.07E-05 18.0m 7 Ef -18978.648925Ha -20.4665153Ha 3.86E-05 18.0m 8 Ef -18978.648929Ha -20.4665193Ha 1.79E-05 18.0m 9 Ef -18978.648931Ha -20.4665206Ha 1.08E-05 18.0m 10 Ef -18978.648932Ha -20.4665217Ha 5.90E-06 18.1m 11 Ef -18978.648933Ha -20.4665229Ha 2.10E-06 18.1m 12 Ef -18978.648933Ha -20.4665234Ha 9.13E-07 18.1m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16588Ha -4.514eV 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 16.841179 21.178291 17.726495 -0.000847 -0.001643 -0.000064 df S 14.896506 23.275820 21.300168 0.000586 0.001013 0.000138 df Au 15.873698 18.516356 8.757341 0.000442 0.001512 -0.000041 df S 13.022877 18.236137 5.177154 0.000318 -0.000839 -0.000075 df Au 18.007063 24.307776 13.275449 0.000040 -0.000376 0.000102 df Au 21.502567 25.687117 17.007974 0.001077 0.003627 0.001647 df Au 14.339640 24.432765 9.464923 -0.001400 0.002287 -0.001246 df Au 14.597009 15.382993 13.242734 0.000361 0.000108 0.000053 df Au 11.680742 17.756506 16.962188 -0.002898 -0.000784 0.001819 df Au 16.402038 12.144043 9.490196 -0.001658 -0.002478 -0.001392 df Au 23.280620 22.425485 13.316983 0.000306 -0.000238 -0.000338 df Au 27.843348 20.540334 14.643004 -0.003200 -0.000124 0.001305 df Au 22.275783 27.215658 11.848269 -0.001500 -0.004044 -0.001060 df Au 26.025519 20.075346 9.535129 0.002726 0.000709 -0.001308 df Au 13.604723 20.881420 13.240813 -0.000502 -0.000079 0.000011 df S 9.847030 15.451518 20.447357 -0.000745 -0.000213 -0.000075 df S 28.463770 18.444870 6.029454 0.000577 0.000139 0.000008 df Au 24.084676 16.921955 13.310867 -0.000315 0.000033 0.000165 df Au 21.857574 19.449776 17.758133 -0.001076 0.001694 -0.000181 df S 24.660632 20.098135 21.306435 -0.000130 -0.000585 -0.000067 df Au 20.135631 21.700256 8.796729 0.001504 -0.001173 -0.000168 df S 21.355047 24.324075 5.235233 -0.001122 0.001506 0.000386 df Au 23.471832 13.210749 17.025584 0.002254 -0.002315 0.002021 df S 21.152708 31.337578 10.283423 -0.000057 0.000371 -0.000473 df S 20.386393 28.468407 20.442284 0.000103 0.000220 -0.000298 df Au 19.799139 13.319391 13.295055 0.000553 -0.000455 -0.000251 df S 26.393288 12.780180 20.498222 -0.000016 -0.000266 -0.000313 df Au 24.444469 11.775352 11.860663 -0.002953 0.003189 -0.001273 df S 28.581440 10.676122 10.330512 -0.000025 -0.000225 -0.000185 df S 31.612882 18.594227 16.263817 0.000402 0.000110 0.000092 df Au 15.865794 10.324251 14.599894 0.001423 0.002729 0.001378 df S 12.296716 8.029528 16.229404 -0.000017 -0.000317 0.000085 df S 13.812745 10.897861 5.935370 -0.000074 -0.000674 0.000002 df S 14.553671 27.310616 5.923484 -0.000410 0.000323 -0.000142 df Au 17.846388 15.967542 17.740614 0.002073 0.000376 -0.000028 df S 17.038113 13.157568 21.262034 -0.001169 -0.000226 0.000124 df Au 20.763221 16.422191 8.800969 -0.002182 -0.000804 -0.000267 df S 22.416185 14.148882 5.187961 0.000521 0.000812 0.000243 df Au 13.007758 25.790097 14.562128 0.001803 -0.002507 0.000849 df Au 9.946087 17.630832 11.797054 0.003990 0.001089 -0.001480 df S 6.960466 14.568794 10.224281 -0.000326 0.000218 -0.000158 df S 12.780100 30.053465 16.138994 -0.000698 0.000140 0.000207 df Au 11.049796 11.753208 18.305327 0.000130 0.000304 0.000176 df Au 10.379559 12.677336 8.115438 0.000050 -0.000214 -0.000125 df Au 16.604812 29.271350 18.258104 0.000370 0.000289 0.000302 df Au 17.795997 29.335546 8.182435 0.000475 -0.000471 0.000418 df Au 29.001774 15.672701 18.355973 -0.000045 -0.000039 -0.000002 df Au 28.555873 14.574162 8.204668 0.000110 -0.000156 -0.000087 df Au 21.323797 10.316791 7.165966 0.001090 -0.000806 -0.000644 df S 20.049677 6.433929 8.918884 -0.000444 0.000367 0.000459 df Au 20.875841 7.086705 13.240064 0.000166 -0.000046 0.000171 df Au 19.380536 9.955477 19.255784 0.000114 -0.000127 -0.000215 df S 21.822876 6.635324 17.566526 -0.000322 0.000021 -0.000090 df Au 25.242719 25.164013 7.214660 0.000973 -0.001849 -0.000943 df S 29.207231 26.156578 8.978751 -0.000464 0.000798 0.000472 df Au 28.153733 26.499016 13.284507 -0.000115 0.000379 -0.000293 df Au 26.354305 23.702099 19.329875 0.001469 -0.000317 0.000607 df S 27.959696 27.481997 17.619413 -0.000437 0.000071 0.000086 df Au 10.277662 21.104081 7.179759 -0.000983 -0.000299 -0.000462 df S 7.562965 24.179447 8.899851 0.000304 0.000065 0.000268 df Au 7.736321 23.208987 13.238647 0.000023 0.000248 0.000021 df Au 10.963524 22.932914 19.251505 -0.000074 -0.000444 -0.000068 df S 6.859760 22.581532 17.558528 -0.000149 0.000422 0.000153 df Au 18.892675 18.868619 13.261380 -0.000126 0.000193 0.000249 df C 5.074669 15.993690 7.684546 0.000219 -0.000314 0.000397 df C 13.495390 7.465727 6.324808 -0.000224 0.000721 -0.000034 df C 6.431302 15.762768 19.902267 0.000217 -0.000156 0.000090 df C 13.328042 5.939982 18.799567 -0.000048 0.000237 -0.000239 df C 5.166123 25.465062 18.480436 0.000234 -0.000226 -0.000288 df C 4.339760 23.256814 7.998851 0.000339 -0.000165 0.000070 df C 14.588161 20.170775 2.750929 -0.000272 0.000147 0.000060 df C 14.747959 20.797712 23.731602 0.000057 0.000054 -0.000263 df C 10.443509 30.249863 18.695482 0.000494 -0.000022 -0.000081 df C 22.364708 31.262409 19.868360 -0.000377 -0.000318 0.000190 df C 23.294077 32.251935 7.710046 -0.000294 0.000103 0.000028 df C 11.737954 29.306657 6.304297 0.000244 0.000158 0.000020 df C 22.164111 22.018402 2.765091 -0.000127 0.000151 0.000202 df C 29.888398 29.429622 8.050501 -0.000285 -0.000149 0.000008 df C 31.297019 27.652570 18.556621 -0.000310 -0.000116 -0.000274 df C 22.561638 21.406823 23.744904 0.000199 -0.000183 -0.000372 df C 32.918737 20.566213 18.803609 -0.000045 -0.000375 -0.000059 df C 27.839900 9.671589 19.941746 -0.000007 -0.000063 0.000122 df C 28.296791 8.320679 7.801039 0.000048 0.000369 0.000415 df C 31.600120 19.846221 6.514327 -0.000366 -0.000583 -0.000111 df C 19.952651 14.544884 2.770785 0.000216 -0.000168 -0.000042 df C 22.426248 4.086599 7.972560 -0.000015 0.000186 0.000041 df C 20.198961 3.690987 18.433895 0.000034 -0.000010 -0.000210 df C 19.199490 14.334421 23.719186 0.000082 0.000095 0.000039 df H 4.265651 14.465010 6.539606 0.000013 -0.000010 -0.000033 df H 6.226979 17.242748 6.496771 -0.000015 0.000028 -0.000097 df H 3.545355 17.070418 8.579904 -0.000024 0.000049 -0.000019 df H 13.176954 6.957843 8.306839 0.000171 -0.000099 0.000045 df H 15.261357 6.599901 5.669207 0.000050 -0.000129 -0.000032 df H 11.906667 6.828280 5.154454 0.000017 -0.000094 -0.000007 df H 5.465188 14.351423 21.075271 -0.000026 -0.000058 -0.000069 df H 5.958136 15.478416 17.906589 -0.000054 0.000036 -0.000016 df H 5.881794 17.677698 20.477382 -0.000020 0.000018 -0.000027 df H 14.081448 4.212840 17.933253 0.000040 -0.000060 0.000047 df H 11.670792 5.462234 19.951840 0.000002 -0.000082 0.000009 df H 14.777491 6.845469 19.972764 0.000014 -0.000011 0.000047 df H 4.966711 25.458503 20.545316 -0.000037 0.000126 0.000054 df H 3.293409 25.405993 17.592489 0.000027 0.000145 0.000064 df H 6.177460 27.159671 17.872934 0.000095 0.000138 0.000068 df H 3.880988 21.361987 8.680907 -0.000098 0.000049 0.000121 df H 4.213140 23.322367 5.930044 -0.000068 0.000026 -0.000005 df H 3.038498 24.643220 8.826685 -0.000082 0.000093 -0.000097 df H 13.228777 20.532114 1.226853 -0.000012 -0.000003 -0.000023 df H 16.176075 19.055314 2.021503 -0.000003 -0.000062 -0.000084 df H 15.269270 21.961200 3.537645 0.000113 -0.000067 0.000043 df H 16.647743 20.623198 24.543896 0.000001 0.000113 0.000193 df H 14.139144 18.987949 22.930958 0.000024 -0.000049 0.000047 df H 13.415190 21.407895 25.198534 -0.000180 -0.000074 -0.000028 df H 10.432707 28.523297 19.841935 -0.000120 -0.000060 -0.000050 df H 8.587565 30.544039 17.817787 -0.000088 0.000009 0.000020 df H 10.910224 31.889273 19.876989 -0.000061 0.000024 -0.000025 df H 22.360903 31.788917 17.865579 0.000063 0.000060 -0.000057 df H 24.297106 30.789628 20.450847 0.000070 -0.000015 -0.000091 df H 21.627620 32.822922 21.019074 -0.000018 0.000073 -0.000064 df H 22.344943 33.684913 6.549930 0.000057 0.000055 0.000071 df H 23.816074 30.619000 6.545011 -0.000011 -0.000006 -0.000020 df H 24.985470 33.080759 8.577995 0.000094 -0.000177 -0.000017 df H 10.108698 28.210801 5.639573 -0.000081 -0.000072 0.000086 df H 11.993285 30.999990 5.134948 -0.000079 -0.000054 -0.000082 df H 11.450447 29.833805 8.285944 -0.000055 -0.000039 -0.000010 df H 23.282814 22.983699 1.310036 0.000084 0.000025 0.000020 df H 20.379840 21.353547 1.945752 -0.000015 -0.000020 -0.000028 df H 23.240744 20.427179 3.538159 -0.000013 -0.000034 -0.000062 df H 30.064298 29.494223 5.985066 0.000099 0.000111 -0.000014 df H 31.689861 29.966904 8.927345 -0.000019 0.000145 0.000066 df H 28.396512 30.712329 8.675528 -0.000015 0.000022 0.000031 df H 32.094725 29.376630 17.722908 0.000102 0.000049 -0.000004 df H 32.351074 26.001863 17.899132 0.000059 -0.000031 0.000085 df H 31.376409 27.767665 20.625672 0.000033 -0.000012 0.000045 df H 21.370428 19.849084 24.415937 0.000031 -0.000019 0.000074 df H 21.384335 22.937813 22.996771 -0.000000 0.000067 0.000058 df H 23.734547 22.107418 25.305677 -0.000007 0.000034 0.000073 df H 34.040419 22.061253 17.905083 -0.000024 0.000070 0.000011 df H 34.156151 19.384559 19.976462 0.000042 0.000042 -0.000036 df H 31.414167 21.400068 19.961030 -0.000030 0.000088 -0.000031 df H 28.291458 9.399175 17.939672 0.000022 -0.000021 -0.000024 df H 26.477408 8.232256 20.548384 0.000021 0.000018 -0.000078 df H 29.564501 9.556625 21.086705 0.000037 0.000001 -0.000077 df H 28.156765 6.457428 8.702206 0.000001 -0.000099 -0.000096 df H 30.014817 8.396777 6.642372 -0.000000 -0.000035 -0.000043 df H 26.628289 8.674221 6.622950 -0.000043 -0.000011 -0.000082 df H 31.509842 21.818383 5.880775 0.000089 0.000137 0.000014 df H 32.961877 18.788337 5.362056 -0.000002 0.000049 -0.000018 df H 32.151753 19.793167 8.509147 -0.000013 0.000184 0.000022 df H 20.340872 13.217665 1.225231 0.000052 0.000018 -0.000013 df H 20.094328 16.490607 2.072227 -0.000079 0.000040 0.000081 df H 18.063602 14.200443 3.546971 -0.000057 -0.000042 -0.000015 df H 22.352249 3.902411 5.908205 0.000069 -0.000068 0.000024 df H 21.909188 2.283999 8.858467 0.000136 -0.000012 0.000053 df H 24.323350 4.645814 8.569986 0.000091 0.000010 0.000042 df H 20.286962 3.495569 20.496885 -0.000139 -0.000084 0.000027 df H 21.222523 2.128440 17.533699 -0.000042 0.000028 0.000033 df H 18.231029 3.701588 17.806327 -0.000135 0.000021 0.000003 df H 21.105669 14.635690 22.968556 0.000056 -0.000075 0.000018 df H 19.247872 12.946372 25.259104 0.000022 -0.000025 0.000004 df H 18.409995 16.121564 24.411634 -0.000001 0.000012 -0.000037 df binding energy -20.8652115Ha -567.77154eV -13093.379kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.5703762Ha Electrostatic = -1.5734515Ha Exchange-correlation = 7.3713821Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3986882Ha ===================== Total DFT-D energy = -18979.0476216Ha Total Energy Binding E Time Iter Ef -18979.047622Ha -20.8652115Ha 18.2m 14 Df binding energy extrapolated to T=0K -20.8652115 Ha -567.77154 eV Evaluating last optimization step: Predicted energy change = -0.321E-04 Ha Actual energy change = -0.506E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.911968 11.207069 9.380457 2 S 7.882891 12.317034 11.271564 3 Au 8.399999 9.798433 4.634185 4 S 6.891410 9.650148 2.739632 5 Au 9.528928 12.863121 7.025065 6 Au 11.378668 13.593037 9.000233 7 Au 7.588211 12.929263 5.008622 8 Au 7.724405 8.140329 7.007753 9 Au 6.181182 9.396339 8.976003 10 Au 8.679585 6.426351 5.021995 11 Au 12.319574 11.867056 7.047044 12 Au 14.734065 10.869477 7.748744 13 Au 11.787837 14.401906 6.269834 14 Au 13.772112 10.623415 5.045773 15 Au 7.199310 11.049972 7.006736 16 S 5.210824 8.176591 10.820275 17 S 15.062379 9.760605 3.190650 18 Au 12.745061 8.954713 7.043808 19 Au 11.566530 10.292378 9.397199 20 S 13.049844 10.635475 11.274880 21 Au 10.655317 11.483281 4.655029 22 S 11.300604 12.871746 2.770366 23 Au 12.420759 6.990827 9.009551 24 S 11.193531 16.583132 5.441753 25 S 10.788015 15.064832 10.817591 26 Au 10.477253 7.048318 7.035440 27 S 13.966726 6.762980 10.847192 28 Au 12.935456 6.231248 6.276393 29 S 15.124647 5.649561 5.466672 30 S 16.728817 9.839641 8.606441 31 Au 8.395816 5.463358 7.725931 32 S 6.507142 4.249043 8.588231 33 S 7.309390 5.766900 3.140863 34 S 7.701471 14.452156 3.134573 35 Au 9.443902 8.449660 9.387929 36 S 9.016181 6.962685 11.251384 37 Au 10.987423 8.690249 4.657272 38 S 11.862134 7.487266 2.745351 39 Au 6.883409 13.647532 7.705946 40 Au 5.263243 9.329835 6.242732 41 S 3.683320 7.709474 5.410457 42 S 6.762938 15.903609 8.540388 43 Au 5.847300 6.219530 9.686762 44 Au 5.492626 6.708557 4.294505 45 Au 8.786888 15.489731 9.661772 46 Au 9.417236 15.523702 4.329958 47 Au 15.347078 8.293636 9.713563 48 Au 15.111117 7.712314 4.341723 49 Au 11.284068 5.459411 3.792066 50 S 10.609832 3.404689 4.719670 51 Au 11.047019 3.750123 7.006340 52 Au 10.255738 5.268212 10.189722 53 S 11.548169 3.511262 9.295805 54 Au 13.357872 13.316222 3.817834 55 S 15.455801 13.841465 4.751351 56 Au 14.898314 14.022675 7.029858 57 Au 13.946098 12.542611 10.228929 58 S 14.795634 14.542847 9.323792 59 Au 5.438705 11.167798 3.799365 60 S 4.002148 12.795212 4.709598 61 Au 4.093885 12.281667 7.005591 62 Au 5.801647 12.135575 10.187458 63 S 3.630028 11.949632 9.291573 64 Au 9.997573 9.984843 7.017620 65 C 2.685399 8.463496 4.066487 66 C 7.141453 3.950693 3.346944 67 C 3.403298 8.341297 10.531826 68 C 7.052896 3.143303 9.948302 69 C 2.733795 13.475531 9.779426 70 C 2.296502 12.306976 4.232810 71 C 7.719723 10.673914 1.455729 72 C 7.804284 11.005675 12.558223 73 C 5.526467 16.007538 9.893223 74 C 11.834894 16.543355 10.513883 75 C 12.326694 17.066989 4.079981 76 C 6.211458 15.508415 3.336090 77 C 11.728743 11.651637 1.463223 78 C 15.816259 15.573485 4.260141 79 C 16.561669 14.633110 9.819741 80 C 11.939105 11.328003 12.565262 81 C 17.419845 10.883171 9.950441 82 C 14.732241 5.117984 10.552717 83 C 14.974017 4.403114 4.128132 84 C 16.722063 10.502168 3.447233 85 C 10.558488 7.696821 1.466236 86 C 11.867460 2.162535 4.218897 87 C 10.688830 1.953186 9.754797 88 C 10.159932 7.585449 12.551653 89 H 2.257285 7.654554 3.460611 90 H 3.295175 9.124469 3.437943 91 H 1.876121 9.033276 4.540290 92 H 6.972944 3.681932 4.395790 93 H 8.075962 3.492517 3.000015 94 H 6.300737 3.613370 2.727619 95 H 2.892053 7.594446 11.152553 96 H 3.152910 8.190825 9.475759 97 H 3.112511 9.354635 10.836164 98 H 7.451582 2.229339 9.489869 99 H 6.175917 2.890490 10.558059 100 H 7.819911 3.622466 10.569131 101 H 2.628270 13.472059 10.872113 102 H 1.742797 13.444272 9.309544 103 H 3.268971 14.372279 9.457949 104 H 2.053731 11.304277 4.593738 105 H 2.229498 12.341665 3.138044 106 H 1.607904 13.040630 4.670880 107 H 7.000367 10.865127 0.649223 108 H 8.560010 10.083638 1.069733 109 H 8.080150 11.621366 1.872041 110 H 8.809606 10.913327 12.988070 111 H 7.482113 10.047990 12.134541 112 H 7.099013 11.328570 13.334490 113 H 5.520751 15.093878 10.499900 114 H 4.544344 16.163209 9.428767 115 H 5.773442 16.875076 10.518450 116 H 11.832880 16.821970 9.454058 117 H 12.857475 16.293169 10.822122 118 H 11.444844 17.369142 11.122815 119 H 11.824434 17.825288 3.466074 120 H 12.602924 16.202877 3.463471 121 H 13.221741 17.505584 4.539279 122 H 5.349292 14.928513 2.984334 123 H 6.346573 16.404488 2.717298 124 H 6.059315 15.787370 4.384733 125 H 12.320735 12.162449 0.693241 126 H 10.784547 11.299810 1.029648 127 H 12.298472 10.809598 1.872313 128 H 15.909341 15.607671 3.167160 129 H 16.769552 15.857803 4.724148 130 H 15.026787 16.252265 4.590892 131 H 16.983797 15.545443 9.378559 132 H 17.119451 13.759593 9.471813 133 H 16.603680 14.694016 10.914636 134 H 11.308743 10.503683 12.920357 135 H 11.316103 12.138168 12.169367 136 H 12.559781 11.698742 13.391188 137 H 18.013414 11.674313 9.474962 138 H 18.074657 10.257867 10.571088 139 H 16.623661 11.324428 10.562922 140 H 14.971195 4.973829 9.493266 141 H 14.011241 4.356322 10.873737 142 H 15.644860 5.057148 11.158604 143 H 14.899918 3.417124 4.605009 144 H 15.883157 4.443383 3.514992 145 H 14.091084 4.590200 3.504714 146 H 16.674290 11.545791 3.111972 147 H 17.442674 9.942360 2.837478 148 H 17.013975 10.474093 4.502847 149 H 10.763926 6.994487 0.648365 150 H 10.633460 8.726453 1.096575 151 H 9.558846 7.514551 1.876976 152 H 11.828301 2.065067 3.126488 153 H 11.593843 1.208640 4.687699 154 H 12.871362 2.458459 4.535041 155 H 10.735398 1.849775 10.846485 156 H 11.230476 1.126322 9.278434 157 H 9.647445 1.958796 9.422702 158 H 11.168639 7.744873 12.154436 159 H 10.185535 6.850925 13.366542 160 H 9.742150 8.531164 12.918080 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.319E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.120471 Norm of Displacement of Cartesian Coordinates: 0.101577 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 42 -18979.0476216 -0.0000506 0.000727 0.024189 Step 42 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.506453E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.727154E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.241885E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.648783Ha -20.4663729Ha 1.52E-02 18.3m 1 Ef -18978.641485Ha -20.4590754Ha 1.18E-02 18.3m 2 Ef -18978.649626Ha -20.4672156Ha 2.44E-03 18.3m 3 Ef -18978.649000Ha -20.4665902Ha 1.17E-03 18.3m 4 Ef -18978.648913Ha -20.4665033Ha 8.26E-04 18.3m 5 Ef -18978.648877Ha -20.4664670Ha 5.56E-04 18.4m 6 Ef -18978.648878Ha -20.4664682Ha 9.08E-05 18.4m 7 Ef -18978.648899Ha -20.4664888Ha 3.86E-05 18.4m 8 Ef -18978.648903Ha -20.4664929Ha 1.79E-05 18.4m 9 Ef -18978.648904Ha -20.4664942Ha 1.08E-05 18.4m 10 Ef -18978.648905Ha -20.4664951Ha 6.19E-06 18.5m 11 Ef -18978.648906Ha -20.4664963Ha 2.15E-06 18.5m 12 Ef -18978.648907Ha -20.4664968Ha 9.24E-07 18.5m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16595Ha -4.516eV Energy of Lowest Unoccupied Molecular Orbital: -0.11425Ha -3.109eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.840951 21.179310 17.726958 -0.000847 -0.001587 0.000017 df S 14.894922 23.276083 21.299393 0.000429 0.000926 0.000067 df Au 15.875298 18.517899 8.754889 0.000451 0.001543 -0.000107 df S 13.024886 18.241198 5.175601 0.000451 -0.000819 -0.000135 df Au 18.008169 24.308415 13.276275 -0.000002 -0.000314 0.000160 df Au 21.502833 25.685604 17.008300 0.001039 0.003704 0.001760 df Au 14.343378 24.437093 9.463734 -0.001373 0.002320 -0.001147 df Au 14.597362 15.384065 13.241599 0.000318 0.000110 0.000066 df Au 11.682708 17.757803 16.958877 -0.002928 -0.000962 0.001871 df Au 16.397739 12.143626 9.491632 -0.001788 -0.002404 -0.001379 df Au 23.280328 22.425064 13.315296 0.000319 -0.000199 -0.000393 df Au 27.842583 20.537834 14.639812 -0.003296 -0.000162 0.001190 df Au 22.275243 27.215772 11.846787 -0.001559 -0.003989 -0.001156 df Au 26.027579 20.072203 9.534585 0.002796 0.000546 -0.001348 df Au 13.606000 20.883861 13.237699 -0.000432 -0.000003 0.000014 df S 9.855969 15.452340 20.442871 -0.000710 0.000064 -0.000147 df S 28.465796 18.444562 6.030191 0.000522 0.000097 0.000169 df Au 24.083846 16.921200 13.309188 -0.000268 -0.000029 0.000091 df Au 21.855393 19.446240 17.760038 -0.001048 0.001697 0.000019 df S 24.655275 20.094381 21.309177 -0.000182 -0.000540 -0.000105 df Au 20.136288 21.700369 8.795692 0.001496 -0.001241 -0.000199 df S 21.358989 24.323678 5.236218 -0.001158 0.001408 0.000310 df Au 23.468635 13.212930 17.024555 0.002251 -0.002299 0.001985 df S 21.156118 31.339412 10.285866 0.000135 0.000449 -0.000244 df S 20.387235 28.462371 20.444523 0.000275 0.000143 -0.000290 df Au 19.795773 13.319770 13.295434 0.000499 -0.000416 -0.000192 df S 26.387672 12.787306 20.499067 -0.000092 -0.000510 -0.000258 df Au 24.442734 11.776030 11.860707 -0.002861 0.003245 -0.001286 df S 28.579710 10.676453 10.329740 0.000039 -0.000013 -0.000156 df S 31.614891 18.594628 16.259856 0.000404 0.000111 0.000018 df Au 15.861353 10.325585 14.602449 0.001425 0.002776 0.001411 df S 12.294546 8.022300 16.229002 -0.000067 -0.000386 0.000047 df S 13.813013 10.896525 5.935709 -0.000086 -0.000566 0.000121 df S 14.555810 27.312906 5.919676 -0.000509 0.000273 -0.000266 df Au 17.841548 15.967993 17.741978 0.002039 0.000346 0.000055 df S 17.035413 13.155857 21.261230 -0.001086 -0.000262 0.000071 df Au 20.764572 16.424413 8.800765 -0.002186 -0.000701 -0.000329 df S 22.417989 14.150446 5.189167 0.000540 0.000848 0.000208 df Au 13.011056 25.792763 14.558159 0.001899 -0.002454 0.000803 df Au 9.948946 17.629075 11.795178 0.004074 0.001016 -0.001441 df S 6.961949 14.565130 10.225355 -0.000178 0.000041 -0.000231 df S 12.783937 30.054073 16.137472 -0.000601 0.000042 0.000207 df Au 11.052620 11.749580 18.301323 0.000172 0.000121 0.000100 df Au 10.381728 12.678122 8.117579 0.000006 -0.000019 0.000009 df Au 16.605055 29.268534 18.258966 0.000142 0.000311 0.000190 df Au 17.797895 29.337349 8.181195 0.000337 -0.000514 0.000329 df Au 29.000500 15.676952 18.353862 0.000047 0.000102 -0.000078 df Au 28.550963 14.574991 8.207019 -0.000099 -0.000170 0.000009 df Au 21.323837 10.317560 7.165146 0.001100 -0.000761 -0.000668 df S 20.051093 6.431917 8.914818 -0.000490 0.000309 0.000490 df Au 20.875280 7.085613 13.235825 0.000198 -0.000062 0.000073 df Au 19.381023 9.957755 19.254812 0.000096 0.000040 -0.000092 df S 21.820664 6.635643 17.563223 -0.000293 -0.000054 -0.000119 df Au 25.245776 25.163913 7.219107 0.000877 -0.001876 -0.000889 df S 29.214564 26.159795 8.976122 -0.000222 0.000831 0.000429 df Au 28.158276 26.493710 13.282134 -0.000166 0.000349 -0.000155 df Au 26.349734 23.693955 19.327634 0.001312 -0.000416 0.000611 df S 27.959901 27.471741 17.616577 -0.000438 0.000024 -0.000024 df Au 10.278225 21.106090 7.182829 -0.000969 -0.000362 -0.000424 df S 7.558569 24.179452 8.902201 0.000136 0.000105 0.000252 df Au 7.730483 23.209730 13.240832 -0.000011 0.000263 0.000017 df Au 10.964928 22.937330 19.247382 0.000086 -0.000340 -0.000119 df S 6.858439 22.582973 17.561748 -0.000086 0.000277 0.000228 df Au 18.892235 18.868687 13.260812 -0.000140 0.000147 0.000165 df C 5.070948 15.988212 7.687120 0.000111 -0.000235 0.000210 df C 13.498367 7.462312 6.320632 -0.000175 0.000355 -0.000132 df C 6.439332 15.762003 19.904182 0.000256 -0.000342 0.000101 df C 13.325468 5.938867 18.804441 -0.000141 0.000389 -0.000114 df C 5.165282 25.467967 18.484075 0.000038 -0.000066 -0.000340 df C 4.338092 23.252086 7.998957 0.000346 0.000169 0.000171 df C 14.589089 20.178562 2.751709 -0.000326 0.000130 0.000190 df C 14.743951 20.797997 23.730806 0.000071 0.000002 -0.000270 df C 10.443876 30.247333 18.690691 0.000645 -0.000059 -0.000007 df C 22.365951 31.255646 19.870983 -0.000550 -0.000354 0.000210 df C 23.297019 32.253215 7.711290 -0.000312 0.000053 -0.000096 df C 11.740730 29.308569 6.304833 0.000434 0.000253 0.000072 df C 22.171059 22.019261 2.766545 -0.000105 0.000256 0.000211 df C 29.888509 29.435018 8.049574 -0.000071 -0.000100 0.000244 df C 31.296872 27.643373 18.556117 -0.000231 0.000036 -0.000300 df C 22.554863 21.407797 23.743373 0.000327 0.000005 -0.000480 df C 32.923075 20.565956 18.799849 0.000095 -0.000444 0.000128 df C 27.832471 9.677923 19.950011 -0.000205 0.000109 0.000038 df C 28.295696 8.318799 7.800210 -0.000032 0.000131 0.000181 df C 31.603082 19.847665 6.511495 -0.000052 -0.000430 -0.000225 df C 19.953592 14.550770 2.774446 0.000194 -0.000297 0.000208 df C 22.431417 4.086872 7.971030 0.000005 0.000119 0.000152 df C 20.192893 3.694088 18.432871 -0.000054 0.000012 -0.000077 df C 19.194568 14.332936 23.719007 -0.000080 0.000070 -0.000158 df H 4.267945 14.458254 6.539919 0.000023 -0.000007 0.000014 df H 6.219884 17.243122 6.502733 -0.000028 0.000018 -0.000019 df H 3.537872 17.057761 8.584673 -0.000032 0.000036 -0.000006 df H 13.179366 6.952898 8.302161 0.000167 -0.000062 0.000056 df H 15.266057 6.600597 5.665114 0.000035 -0.000045 -0.000008 df H 11.910640 6.825709 5.148720 0.000022 -0.000059 0.000011 df H 5.475459 14.350930 21.079245 -0.000024 -0.000020 -0.000042 df H 5.962918 15.478431 17.909129 -0.000049 0.000105 -0.000031 df H 5.890110 17.677038 20.479723 -0.000032 0.000052 -0.000048 df H 14.073220 4.207011 17.942093 0.000069 -0.000091 0.000036 df H 11.669181 5.468028 19.960851 0.000006 -0.000116 -0.000023 df H 14.779789 6.844201 19.971559 0.000059 -0.000052 -0.000004 df H 4.976358 25.465755 20.549889 0.000024 0.000119 0.000051 df H 3.289218 25.405702 17.603773 0.000056 0.000136 0.000063 df H 6.174174 27.161380 17.869361 0.000127 0.000118 0.000122 df H 3.885441 21.352147 8.671353 -0.000091 -0.000049 0.000023 df H 4.211652 23.323582 5.930279 -0.000030 -0.000101 -0.000007 df H 3.032017 24.630088 8.832580 -0.000060 0.000020 -0.000058 df H 13.228443 20.545707 1.230095 0.000002 -0.000008 -0.000056 df H 16.173731 19.061891 2.016819 -0.000021 -0.000068 -0.000111 df H 15.275196 21.966079 3.540798 0.000140 -0.000067 0.000028 df H 16.645223 20.617367 24.538174 0.000012 0.000121 0.000203 df H 14.127452 18.990166 22.931635 -0.000010 -0.000045 0.000048 df H 13.417266 21.412745 25.201321 -0.000159 -0.000042 0.000007 df H 10.434623 28.521324 19.837881 -0.000145 -0.000062 -0.000092 df H 8.588475 30.536359 17.809857 -0.000126 -0.000001 0.000015 df H 10.903472 31.889284 19.871436 -0.000123 0.000052 -0.000046 df H 22.364684 31.780927 17.867798 0.000124 0.000037 -0.000082 df H 24.298128 30.782697 20.454550 0.000103 -0.000013 -0.000109 df H 21.629327 32.817197 21.020569 0.000009 0.000079 -0.000055 df H 22.346211 33.683795 6.549662 0.000066 0.000070 0.000102 df H 23.821520 30.619334 6.548860 0.000005 -0.000014 0.000013 df H 24.987054 33.085907 8.578508 0.000108 -0.000132 -0.000008 df H 10.111539 28.214991 5.635710 -0.000116 -0.000075 0.000080 df H 11.995897 31.005380 5.140551 -0.000108 -0.000081 -0.000114 df H 11.450895 29.828821 8.287935 -0.000113 -0.000108 0.000006 df H 23.291377 22.984974 1.313062 0.000098 0.000022 0.000041 df H 20.387603 21.353894 1.945700 -0.000026 -0.000054 0.000005 df H 23.246699 20.427508 3.539947 -0.000038 -0.000057 -0.000076 df H 30.040110 29.503365 5.982359 -0.000087 0.000146 -0.000032 df H 31.699067 29.968707 8.908841 -0.000052 0.000077 0.000015 df H 28.403167 30.718469 8.688625 -0.000034 0.000073 -0.000112 df H 32.089460 29.375091 17.733767 0.000044 0.000010 0.000005 df H 32.355051 25.999711 17.887517 0.000069 -0.000055 0.000100 df H 31.375611 27.743632 20.625808 0.000046 -0.000098 0.000037 df H 21.363752 19.850598 24.416462 0.000003 -0.000040 0.000083 df H 21.376185 22.935571 22.991107 -0.000055 -0.000009 0.000043 df H 23.725908 22.110885 25.304441 -0.000010 -0.000036 0.000119 df H 34.043369 22.061801 17.900879 -0.000067 0.000119 0.000011 df H 34.161147 19.383423 19.970668 0.000017 0.000047 -0.000098 df H 31.419094 21.400186 19.957703 -0.000033 0.000139 -0.000082 df H 28.289597 9.401723 17.949666 0.000079 -0.000011 -0.000008 df H 26.468548 8.239846 20.556574 0.000060 0.000004 -0.000015 df H 29.554466 9.562709 21.099275 0.000055 -0.000042 -0.000053 df H 28.163895 6.456083 8.703367 0.000042 -0.000071 -0.000067 df H 30.011230 8.399809 6.638284 -0.000001 -0.000032 -0.000013 df H 26.623645 8.668602 6.626310 -0.000016 0.000016 -0.000035 df H 31.509388 21.817958 5.873431 -0.000008 0.000094 0.000035 df H 32.964021 18.786752 5.361464 -0.000057 0.000027 0.000031 df H 32.154178 19.799061 8.506555 -0.000047 0.000177 0.000026 df H 20.337676 13.223954 1.227341 0.000085 0.000078 -0.000103 df H 20.099234 16.495925 2.074714 -0.000064 0.000043 0.000014 df H 18.064302 14.211724 3.552068 -0.000038 0.000035 -0.000015 df H 22.366074 3.909112 5.905736 0.000093 -0.000059 -0.000002 df H 21.910142 2.282020 8.849611 0.000113 0.000001 0.000021 df H 24.325931 4.644844 8.577365 0.000092 0.000031 0.000004 df H 20.284174 3.498489 20.495554 -0.000090 -0.000076 -0.000010 df H 21.212494 2.129914 17.530774 -0.000053 0.000025 -0.000001 df H 18.224390 3.707646 17.807365 -0.000116 0.000008 -0.000025 df H 21.099979 14.640598 22.968660 0.000098 -0.000092 0.000048 df H 19.248634 12.941437 25.256024 0.000073 -0.000057 0.000036 df H 18.401386 16.116474 24.417222 0.000007 0.000057 0.000012 df binding energy -20.8652588Ha -567.77282eV -13093.409kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.5677289Ha Electrostatic = -1.5764199Ha Exchange-correlation = 7.3717296Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3987620Ha ===================== Total DFT-D energy = -18979.0476689Ha Total Energy Binding E Time Iter Ef -18979.047669Ha -20.8652588Ha 18.6m 14 Df binding energy extrapolated to T=0K -20.8652588 Ha -567.77282 eV Evaluating last optimization step: Predicted energy change = -0.319E-04 Ha Actual energy change = -0.473E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.911847 11.207608 9.380702 2 S 7.882053 12.317173 11.271153 3 Au 8.400846 9.799250 4.632888 4 S 6.892473 9.652826 2.738810 5 Au 9.529513 12.863459 7.025502 6 Au 11.378809 13.592236 9.000405 7 Au 7.590189 12.931553 5.007993 8 Au 7.724592 8.140896 7.007153 9 Au 6.182223 9.397025 8.974251 10 Au 8.677310 6.426130 5.022755 11 Au 12.319419 11.866833 7.046151 12 Au 14.733660 10.868154 7.747055 13 Au 11.787551 14.401966 6.269050 14 Au 13.773202 10.621752 5.045485 15 Au 7.199985 11.051263 7.005089 16 S 5.215554 8.177026 10.817901 17 S 15.063451 9.760442 3.191039 18 Au 12.744623 8.954313 7.042919 19 Au 11.565376 10.290507 9.398207 20 S 13.047010 10.633488 11.276331 21 Au 10.655665 11.483341 4.654480 22 S 11.302690 12.871536 2.770887 23 Au 12.419067 6.991982 9.009007 24 S 11.195336 16.584103 5.443046 25 S 10.788460 15.061638 10.818776 26 Au 10.475472 7.048519 7.035641 27 S 13.963755 6.766751 10.847639 28 Au 12.934538 6.231607 6.276416 29 S 15.123731 5.649736 5.466263 30 S 16.729880 9.839854 8.604345 31 Au 8.393466 5.464064 7.727283 32 S 6.505993 4.245218 8.588018 33 S 7.309532 5.766193 3.141042 34 S 7.702603 14.453367 3.132558 35 Au 9.441341 8.449898 9.388650 36 S 9.014752 6.961780 11.250959 37 Au 10.988139 8.691425 4.657164 38 S 11.863089 7.488094 2.745989 39 Au 6.885154 13.648942 7.703846 40 Au 5.264755 9.328905 6.241740 41 S 3.684105 7.707535 5.411025 42 S 6.764968 15.903931 8.539582 43 Au 5.848795 6.217610 9.684643 44 Au 5.493774 6.708973 4.295638 45 Au 8.787017 15.488241 9.662229 46 Au 9.418240 15.524657 4.329302 47 Au 15.346404 8.295886 9.712445 48 Au 15.108519 7.712753 4.342968 49 Au 11.284089 5.459818 3.791632 50 S 10.610582 3.403624 4.717518 51 Au 11.046723 3.749545 7.004097 52 Au 10.255996 5.269417 10.189208 53 S 11.546998 3.511431 9.294057 54 Au 13.359489 13.316169 3.820187 55 S 15.459681 13.843167 4.749959 56 Au 14.900718 14.019868 7.028602 57 Au 13.943679 12.538301 10.227743 58 S 14.795742 14.537419 9.322291 59 Au 5.439002 11.168862 3.800989 60 S 3.999823 12.795215 4.710842 61 Au 4.090795 12.282060 7.006747 62 Au 5.802390 12.137912 10.185276 63 S 3.629330 11.950394 9.293277 64 Au 9.997340 9.984879 7.017320 65 C 2.683430 8.460597 4.067849 66 C 7.143028 3.948885 3.344734 67 C 3.407548 8.340893 10.532840 68 C 7.051534 3.142713 9.950882 69 C 2.733350 13.477068 9.781351 70 C 2.295619 12.304474 4.232866 71 C 7.720214 10.678035 1.456142 72 C 7.802163 11.005826 12.557802 73 C 5.526661 16.006199 9.890688 74 C 11.835551 16.539776 10.515271 75 C 12.328252 17.067666 4.080639 76 C 6.212927 15.509427 3.336374 77 C 11.732419 11.652091 1.463993 78 C 15.816318 15.576341 4.259651 79 C 16.561592 14.628243 9.819474 80 C 11.935519 11.328518 12.564452 81 C 17.422141 10.883035 9.948451 82 C 14.728309 5.121336 10.557091 83 C 14.973438 4.402119 4.127694 84 C 16.723631 10.502932 3.445735 85 C 10.558986 7.699936 1.468174 86 C 11.870195 2.162679 4.218088 87 C 10.685619 1.954827 9.754255 88 C 10.157328 7.584663 12.551558 89 H 2.258499 7.650979 3.460776 90 H 3.291421 9.124667 3.441098 91 H 1.872161 9.026578 4.542813 92 H 6.974220 3.679315 4.393314 93 H 8.078450 3.492885 2.997849 94 H 6.302839 3.612009 2.724585 95 H 2.897488 7.594185 11.154656 96 H 3.155440 8.190833 9.477103 97 H 3.116912 9.354286 10.837403 98 H 7.447227 2.226254 9.494547 99 H 6.175065 2.893556 10.562827 100 H 7.821128 3.621795 10.568494 101 H 2.633375 13.475897 10.874533 102 H 1.740579 13.444119 9.315515 103 H 3.267232 14.373183 9.456059 104 H 2.056087 11.299070 4.588683 105 H 2.228710 12.342308 3.138168 106 H 1.604474 13.033681 4.674000 107 H 7.000191 10.872320 0.650938 108 H 8.558770 10.087118 1.067255 109 H 8.083286 11.623948 1.873710 110 H 8.808273 10.910241 12.985043 111 H 7.475926 10.049163 12.134898 112 H 7.100111 11.331137 13.335965 113 H 5.521764 15.092835 10.497755 114 H 4.544825 16.159146 9.424570 115 H 5.769869 16.875082 10.515511 116 H 11.834881 16.817742 9.455232 117 H 12.858015 16.289502 10.824082 118 H 11.445747 17.366113 11.123606 119 H 11.825106 17.824696 3.465932 120 H 12.605805 16.203054 3.465507 121 H 13.222579 17.508308 4.539551 122 H 5.350796 14.930730 2.982289 123 H 6.347955 16.407341 2.720262 124 H 6.059553 15.784732 4.385786 125 H 12.325266 12.163124 0.694843 126 H 10.788655 11.299994 1.029620 127 H 12.301623 10.809771 1.873260 128 H 15.896541 15.612508 3.165728 129 H 16.774424 15.858757 4.714356 130 H 15.030309 16.255514 4.597822 131 H 16.981011 15.544629 9.384305 132 H 17.121556 13.758454 9.465666 133 H 16.603258 14.681298 10.914708 134 H 11.305210 10.504484 12.920635 135 H 11.311790 12.136982 12.166370 136 H 12.555210 11.700576 13.390534 137 H 18.014975 11.674602 9.472737 138 H 18.077301 10.257266 10.568023 139 H 16.626268 11.324491 10.561162 140 H 14.970210 4.975178 9.498554 141 H 14.006552 4.360339 10.878071 142 H 15.639550 5.060368 11.165256 143 H 14.903691 3.416412 4.605624 144 H 15.881259 4.444987 3.512829 145 H 14.088626 4.587226 3.506492 146 H 16.674050 11.545566 3.108086 147 H 17.443809 9.941521 2.837164 148 H 17.015258 10.477212 4.501475 149 H 10.762235 6.997815 0.649481 150 H 10.636057 8.729268 1.097891 151 H 9.559217 7.520520 1.879673 152 H 11.835616 2.068613 3.125181 153 H 11.594348 1.207593 4.683012 154 H 12.872728 2.457946 4.538946 155 H 10.733923 1.851321 10.845780 156 H 11.225168 1.127102 9.276886 157 H 9.643932 1.962002 9.423252 158 H 11.165628 7.747471 12.154491 159 H 10.185939 6.848314 13.364912 160 H 9.737594 8.528471 12.921037 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.311E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.119647 Norm of Displacement of Cartesian Coordinates: 0.104238 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 43 -18979.0476689 -0.0000473 0.000580 0.022611 Step 43 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.472632E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.580456E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.226107E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.648720Ha -20.4663098Ha 1.51E-02 18.7m 1 Ef -18978.641456Ha -20.4590455Ha 1.18E-02 18.7m 2 Ef -18978.649591Ha -20.4671808Ha 2.44E-03 18.7m 3 Ef -18978.648961Ha -20.4665512Ha 1.18E-03 18.7m 4 Ef -18978.648875Ha -20.4664648Ha 8.31E-04 18.8m 5 Ef -18978.648838Ha -20.4664277Ha 5.57E-04 18.8m 6 Ef -18978.648839Ha -20.4664289Ha 9.08E-05 18.8m 7 Ef -18978.648860Ha -20.4664496Ha 3.85E-05 18.8m 8 Ef -18978.648864Ha -20.4664538Ha 1.80E-05 18.8m 9 Ef -18978.648865Ha -20.4664550Ha 1.09E-05 18.9m 10 Ef -18978.648866Ha -20.4664559Ha 6.43E-06 18.9m 11 Ef -18978.648867Ha -20.4664571Ha 2.21E-06 18.9m 12 Ef -18978.648868Ha -20.4664576Ha 9.47E-07 18.9m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16600Ha -4.517eV Energy of Lowest Unoccupied Molecular Orbital: -0.11419Ha -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 16.840868 21.181355 17.726601 -0.000856 -0.001504 0.000146 df S 14.895362 23.276753 21.298684 0.000355 0.000825 -0.000040 df Au 15.876958 18.519116 8.752757 0.000414 0.001572 -0.000186 df S 13.027343 18.245627 5.175239 0.000550 -0.000731 -0.000098 df Au 18.008859 24.310038 13.275684 -0.000030 -0.000204 0.000212 df Au 21.502581 25.682606 17.008043 0.001000 0.003712 0.001830 df Au 14.346937 24.441814 9.461010 -0.001341 0.002346 -0.001115 df Au 14.597487 15.384118 13.239234 0.000258 0.000086 0.000079 df Au 11.685315 17.759363 16.953967 -0.002965 -0.001160 0.001901 df Au 16.394879 12.142051 9.492421 -0.001902 -0.002350 -0.001381 df Au 23.280813 22.424890 13.313614 0.000320 -0.000105 -0.000387 df Au 27.842178 20.534902 14.638469 -0.003317 -0.000206 0.001153 df Au 22.274458 27.215602 11.844742 -0.001609 -0.003932 -0.001262 df Au 26.030166 20.068853 9.533944 0.002903 0.000334 -0.001433 df Au 13.606866 20.886814 13.233267 -0.000429 0.000040 0.000000 df S 9.866376 15.454076 20.437214 -0.000639 0.000275 -0.000259 df S 28.467866 18.446905 6.029834 0.000350 0.000015 0.000317 df Au 24.083934 16.920395 13.306841 -0.000192 -0.000077 0.000002 df Au 21.853583 19.443248 17.761115 -0.000957 0.001719 0.000229 df S 24.648503 20.090553 21.311806 -0.000224 -0.000545 -0.000254 df Au 20.136583 21.700623 8.794248 0.001466 -0.001282 -0.000237 df S 21.361465 24.322470 5.235900 -0.001204 0.001319 0.000328 df Au 23.466485 13.215052 17.022353 0.002225 -0.002243 0.001905 df S 21.157469 31.339688 10.286306 0.000244 0.000497 -0.000036 df S 20.388700 28.453582 20.448041 0.000366 0.000036 -0.000297 df Au 19.793401 13.319797 13.294910 0.000411 -0.000396 -0.000161 df S 26.382052 12.792759 20.500288 -0.000070 -0.000702 -0.000245 df Au 24.442329 11.775971 11.859489 -0.002759 0.003251 -0.001316 df S 28.579128 10.678027 10.325678 0.000112 0.000178 -0.000103 df S 31.615495 18.594101 16.259103 0.000343 0.000024 -0.000052 df Au 15.858515 10.326563 14.604332 0.001440 0.002838 0.001424 df S 12.293909 8.015972 16.229178 -0.000130 -0.000370 0.000065 df S 13.813217 10.894511 5.936792 -0.000090 -0.000369 0.000236 df S 14.557221 27.314671 5.913852 -0.000512 0.000298 -0.000304 df Au 17.836352 15.968904 17.742874 0.001977 0.000271 0.000206 df S 17.032320 13.154760 21.259142 -0.000959 -0.000249 -0.000022 df Au 20.766200 16.426378 8.800997 -0.002174 -0.000637 -0.000373 df S 22.420195 14.151296 5.191688 0.000567 0.000846 0.000253 df Au 13.014447 25.795430 14.555409 0.001983 -0.002353 0.000807 df Au 9.951547 17.628363 11.792301 0.004150 0.000982 -0.001416 df S 6.963392 14.562622 10.225434 0.000025 -0.000166 -0.000217 df S 12.788388 30.053555 16.138664 -0.000398 -0.000090 0.000190 df Au 11.055622 11.747481 18.294933 0.000238 -0.000039 -0.000052 df Au 10.383662 12.679226 8.119235 -0.000050 0.000162 0.000131 df Au 16.605786 29.263821 18.261755 -0.000109 0.000288 0.000045 df Au 17.798094 29.338059 8.177994 0.000178 -0.000608 0.000227 df Au 28.998447 15.680047 18.354107 0.000092 0.000231 -0.000141 df Au 28.548220 14.578125 8.207375 -0.000256 -0.000119 0.000098 df Au 21.323829 10.317547 7.164587 0.001095 -0.000681 -0.000681 df S 20.051512 6.428821 8.909288 -0.000542 0.000278 0.000485 df Au 20.874574 7.084357 13.230099 0.000215 -0.000086 -0.000049 df Au 19.381197 9.959701 19.254078 0.000028 0.000165 0.000052 df S 21.819757 6.637342 17.558746 -0.000220 -0.000083 -0.000118 df Au 25.246989 25.164595 7.221763 0.000777 -0.001880 -0.000864 df S 29.218775 26.162805 8.974409 -0.000040 0.000890 0.000419 df Au 28.160379 26.487520 13.280774 -0.000238 0.000295 0.000005 df Au 26.344058 23.686937 19.327001 0.001132 -0.000467 0.000614 df S 27.960182 27.461579 17.614394 -0.000465 -0.000056 -0.000214 df Au 10.280156 21.108238 7.185443 -0.000877 -0.000437 -0.000371 df S 7.555949 24.179559 8.903801 0.000055 0.000108 0.000254 df Au 7.729269 23.209065 13.241791 -0.000029 0.000258 0.000001 df Au 10.966370 22.941326 19.246902 0.000212 -0.000254 -0.000089 df S 6.859279 22.583507 17.563195 -0.000007 0.000113 0.000189 df Au 18.891902 18.868892 13.259851 -0.000142 0.000087 0.000053 df C 5.068808 15.985351 7.687563 -0.000030 -0.000059 -0.000038 df C 13.499227 7.458097 6.319267 -0.000014 -0.000129 -0.000183 df C 6.448216 15.766708 19.909492 0.000189 -0.000382 0.000052 df C 13.324524 5.937652 18.809656 -0.000144 0.000366 0.000032 df C 5.163111 25.468937 18.484029 -0.000151 0.000149 -0.000244 df C 4.336081 23.249254 8.001552 0.000200 0.000435 0.000214 df C 14.589840 20.183399 2.751179 -0.000267 0.000047 0.000231 df C 14.745295 20.798840 23.730495 0.000015 -0.000042 -0.000171 df C 10.442252 30.244096 18.687148 0.000505 -0.000083 0.000047 df C 22.370346 31.246619 19.880499 -0.000478 -0.000246 0.000130 df C 23.299806 32.252846 7.711828 -0.000182 -0.000039 -0.000155 df C 11.740860 29.308234 6.300023 0.000411 0.000207 0.000095 df C 22.177657 22.019887 2.765726 -0.000052 0.000271 0.000138 df C 29.889002 29.439465 8.048948 0.000202 -0.000009 0.000356 df C 31.297439 27.635026 18.555688 -0.000061 0.000174 -0.000183 df C 22.546754 21.407869 23.743398 0.000339 0.000164 -0.000375 df C 32.924397 20.567915 18.797924 0.000167 -0.000304 0.000244 df C 27.825107 9.682044 19.960683 -0.000307 0.000228 -0.000060 df C 28.294045 8.318557 7.795606 -0.000102 -0.000145 -0.000134 df C 31.605332 19.853744 6.510318 0.000238 -0.000087 -0.000236 df C 19.955832 14.555370 2.777744 0.000111 -0.000288 0.000369 df C 22.434289 4.084367 7.968219 0.000052 0.000008 0.000211 df C 20.189806 3.697400 18.430534 -0.000149 0.000033 0.000074 df C 19.186975 14.333312 23.718966 -0.000191 0.000002 -0.000272 df H 4.271323 14.454717 6.537589 0.000017 -0.000013 0.000050 df H 6.215845 17.245506 6.507444 -0.000029 -0.000012 0.000062 df H 3.532280 17.048061 8.587147 -0.000024 -0.000011 0.000010 df H 13.176418 6.949061 8.300171 0.000100 -0.000003 0.000044 df H 15.268446 6.598902 5.665746 -0.000003 0.000049 0.000006 df H 11.912726 6.823478 5.144842 0.000005 0.000000 0.000040 df H 5.487132 14.356769 21.088140 -0.000007 0.000018 0.000003 df H 5.965981 15.483686 17.915787 -0.000018 0.000130 -0.000028 df H 5.902653 17.682175 20.487007 -0.000033 0.000052 -0.000027 df H 14.066456 4.201776 17.950257 0.000076 -0.000079 0.000007 df H 11.668951 5.474250 19.969949 0.000007 -0.000113 -0.000050 df H 14.783208 6.843102 19.971037 0.000067 -0.000067 -0.000042 df H 4.982666 25.471935 20.550408 0.000075 0.000102 0.000023 df H 3.284700 25.400645 17.609228 0.000078 0.000128 0.000021 df H 6.167842 27.161687 17.860970 0.000130 0.000081 0.000129 df H 3.889599 21.344836 8.665508 -0.000052 -0.000102 -0.000059 df H 4.207292 23.327276 5.933254 0.000013 -0.000207 0.000004 df H 3.028003 24.620026 8.843227 -0.000009 -0.000050 -0.000004 df H 13.227213 20.552483 1.231778 -0.000012 0.000012 -0.000044 df H 16.172751 19.066385 2.013339 -0.000057 -0.000057 -0.000108 df H 15.277524 21.970433 3.540028 0.000115 -0.000053 0.000003 df H 16.649842 20.610497 24.527737 0.000011 0.000109 0.000156 df H 14.118980 18.993620 22.933137 -0.000003 -0.000018 0.000027 df H 13.428648 21.418906 25.207466 -0.000094 0.000007 0.000019 df H 10.434545 28.518900 19.835490 -0.000110 -0.000044 -0.000091 df H 8.588560 30.528747 17.801639 -0.000101 -0.000006 0.000005 df H 10.895839 31.887960 19.867562 -0.000129 0.000052 -0.000045 df H 22.371789 31.773896 17.877968 0.000123 -0.000005 -0.000071 df H 24.301193 30.771452 20.466512 0.000084 0.000000 -0.000072 df H 21.633407 32.806678 21.031815 0.000028 0.000045 -0.000017 df H 22.346347 33.678536 6.546254 0.000052 0.000073 0.000100 df H 23.829193 30.617813 6.553413 -0.000012 -0.000008 0.000015 df H 24.986178 33.092797 8.579251 0.000075 -0.000057 -0.000000 df H 10.113237 28.216362 5.624500 -0.000101 -0.000053 0.000052 df H 11.997405 31.008700 5.141381 -0.000099 -0.000084 -0.000105 df H 11.447623 29.822808 8.284071 -0.000109 -0.000114 0.000016 df H 23.297830 22.987234 1.313302 0.000075 0.000014 0.000042 df H 20.395249 21.353178 1.943712 -0.000018 -0.000045 0.000017 df H 23.254101 20.428938 3.539658 -0.000050 -0.000053 -0.000057 df H 30.017499 29.510253 5.980399 -0.000260 0.000138 -0.000034 df H 31.708725 29.967906 8.891179 -0.000085 0.000014 -0.000026 df H 28.411033 30.724271 8.702653 -0.000079 0.000096 -0.000177 df H 32.084046 29.374029 17.743396 -0.000017 -0.000042 0.000006 df H 32.359148 25.998495 17.875276 0.000056 -0.000061 0.000052 df H 31.376353 27.721928 20.625740 0.000060 -0.000146 0.000008 df H 21.355136 19.851418 24.417422 -0.000020 -0.000040 0.000059 df H 21.368044 22.933523 22.987197 -0.000081 -0.000081 0.000009 df H 23.717124 22.112598 25.304064 -0.000001 -0.000087 0.000104 df H 34.044141 22.063114 17.897390 -0.000082 0.000116 -0.000001 df H 34.162544 19.385515 19.968684 -0.000007 0.000029 -0.000116 df H 31.420502 21.402287 19.955581 -0.000015 0.000115 -0.000090 df H 28.287896 9.401056 17.962304 0.000098 0.000003 0.000009 df H 26.458877 8.246072 20.567464 0.000070 -0.000017 0.000055 df H 29.543707 9.567414 21.115399 0.000049 -0.000062 -0.000010 df H 28.170249 6.456864 8.701545 0.000068 -0.000011 -0.000003 df H 30.006422 8.404323 6.629506 -0.000008 -0.000010 0.000016 df H 26.617677 8.664844 6.627174 0.000021 0.000031 0.000035 df H 31.507519 21.822545 5.869606 -0.000094 -0.000002 0.000021 df H 32.966410 18.791802 5.361525 -0.000079 -0.000015 0.000069 df H 32.155675 19.806075 8.505525 -0.000058 0.000097 0.000016 df H 20.336456 13.227234 1.230783 0.000103 0.000106 -0.000151 df H 20.106135 16.499332 2.075679 -0.000034 0.000020 -0.000046 df H 18.066271 14.221169 3.556328 0.000006 0.000052 -0.000020 df H 22.377483 3.913061 5.902111 0.000105 -0.000041 -0.000012 df H 21.907396 2.277918 8.839939 0.000083 0.000013 0.000013 df H 24.326447 4.639941 8.583631 0.000084 0.000049 -0.000023 df H 20.284536 3.501700 20.492877 -0.000041 -0.000057 -0.000052 df H 21.205604 2.131805 17.526237 -0.000081 -0.000007 -0.000050 df H 18.220756 3.713193 17.807141 -0.000075 -0.000012 -0.000061 df H 21.091415 14.649191 22.969443 0.000093 -0.000072 0.000051 df H 19.246209 12.938849 25.253274 0.000079 -0.000047 0.000050 df H 18.388283 16.112641 24.421989 0.000026 0.000080 0.000043 df binding energy -20.8653021Ha -567.77400eV -13093.436kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.5562234Ha Electrostatic = -1.5881679Ha Exchange-correlation = 7.3720115Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3988445Ha ===================== Total DFT-D energy = -18979.0477122Ha Total Energy Binding E Time Iter Ef -18979.047712Ha -20.8653021Ha 19.0m 14 Df binding energy extrapolated to T=0K -20.8653021 Ha -567.77400 eV Evaluating last optimization step: Predicted energy change = -0.311E-04 Ha Actual energy change = -0.433E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.911804 11.208691 9.380513 2 S 7.882286 12.317527 11.270778 3 Au 8.401725 9.799894 4.631760 4 S 6.893773 9.655170 2.738618 5 Au 9.529878 12.864318 7.025190 6 Au 11.378676 13.590650 9.000269 7 Au 7.592072 12.934051 5.006551 8 Au 7.724657 8.140924 7.005901 9 Au 6.183603 9.397850 8.971653 10 Au 8.675796 6.425297 5.023173 11 Au 12.319675 11.866741 7.045261 12 Au 14.733446 10.866602 7.746344 13 Au 11.787136 14.401877 6.267967 14 Au 13.774570 10.619980 5.045146 15 Au 7.200444 11.052826 7.002743 16 S 5.221061 8.177945 10.814908 17 S 15.064546 9.761682 3.190851 18 Au 12.744669 8.953887 7.041677 19 Au 11.564418 10.288924 9.398778 20 S 13.043426 10.631463 11.277722 21 Au 10.655821 11.483475 4.653715 22 S 11.304001 12.870897 2.770719 23 Au 12.417929 6.993104 9.007841 24 S 11.196050 16.584249 5.443279 25 S 10.789236 15.056987 10.820637 26 Au 10.474216 7.048533 7.035363 27 S 13.960781 6.769637 10.848285 28 Au 12.934323 6.231575 6.275771 29 S 15.123423 5.650569 5.464114 30 S 16.730200 9.839574 8.603947 31 Au 8.391965 5.464582 7.728280 32 S 6.505656 4.241870 8.588111 33 S 7.309640 5.765127 3.141615 34 S 7.703350 14.454301 3.129475 35 Au 9.438591 8.450380 9.389124 36 S 9.013116 6.961199 11.249853 37 Au 10.989000 8.692465 4.657287 38 S 11.864256 7.488543 2.747323 39 Au 6.886949 13.650354 7.702391 40 Au 5.266132 9.328528 6.240217 41 S 3.684869 7.706208 5.411067 42 S 6.767324 15.903656 8.540213 43 Au 5.850383 6.216499 9.681261 44 Au 5.494797 6.709557 4.296514 45 Au 8.787404 15.485747 9.663705 46 Au 9.418346 15.525032 4.327608 47 Au 15.345317 8.297523 9.712575 48 Au 15.107068 7.714411 4.343156 49 Au 11.284084 5.459811 3.791336 50 S 10.610803 3.401986 4.714592 51 Au 11.046349 3.748880 7.001067 52 Au 10.256088 5.270447 10.188819 53 S 11.546518 3.512330 9.291688 54 Au 13.360131 13.316530 3.821592 55 S 15.461910 13.844760 4.749053 56 Au 14.901831 14.016592 7.027883 57 Au 13.940675 12.534587 10.227409 58 S 14.795891 14.532042 9.321136 59 Au 5.440024 11.169998 3.802373 60 S 3.998436 12.795271 4.711688 61 Au 4.090153 12.281708 7.007254 62 Au 5.803153 12.140027 10.185022 63 S 3.629774 11.950677 9.294043 64 Au 9.997164 9.984988 7.016811 65 C 2.682298 8.459084 4.068083 66 C 7.143483 3.946655 3.344012 67 C 3.412249 8.343383 10.535649 68 C 7.051034 3.142070 9.953641 69 C 2.732200 13.477581 9.781327 70 C 2.294555 12.302975 4.234239 71 C 7.720611 10.680595 1.455861 72 C 7.802874 11.006272 12.557637 73 C 5.525802 16.004486 9.888813 74 C 11.837877 16.534999 10.520307 75 C 12.329726 17.067471 4.080924 76 C 6.212996 15.509250 3.333829 77 C 11.735911 11.652422 1.463559 78 C 15.816579 15.578694 4.259320 79 C 16.561891 14.623826 9.819247 80 C 11.931229 11.328557 12.564465 81 C 17.422840 10.884072 9.947433 82 C 14.724412 5.123517 10.562739 83 C 14.972564 4.401991 4.125257 84 C 16.724821 10.506149 3.445112 85 C 10.560171 7.702370 1.469919 86 C 11.871714 2.161354 4.216600 87 C 10.683985 1.956580 9.753019 88 C 10.153310 7.584862 12.551536 89 H 2.260287 7.649107 3.459543 90 H 3.289284 9.125929 3.443591 91 H 1.869202 9.021446 4.544123 92 H 6.972660 3.677285 4.392262 93 H 8.079714 3.491988 2.998184 94 H 6.303943 3.610829 2.722533 95 H 2.903665 7.597275 11.159363 96 H 3.157061 8.193614 9.480626 97 H 3.123549 9.357004 10.841257 98 H 7.443648 2.223484 9.498867 99 H 6.174943 2.896849 10.567642 100 H 7.822937 3.621214 10.568218 101 H 2.636713 13.479167 10.874808 102 H 1.738188 13.441442 9.318402 103 H 3.263882 14.373346 9.451618 104 H 2.058287 11.295201 4.585589 105 H 2.226403 12.344263 3.139743 106 H 1.602350 13.028356 4.679634 107 H 6.999540 10.875906 0.651829 108 H 8.558251 10.089496 1.065413 109 H 8.084518 11.626252 1.873302 110 H 8.810717 10.906605 12.979519 111 H 7.471443 10.050991 12.135694 112 H 7.106134 11.334397 13.339216 113 H 5.521724 15.091552 10.496489 114 H 4.544870 16.155117 9.420222 115 H 5.765830 16.874382 10.513461 116 H 11.838641 16.814021 9.460613 117 H 12.859638 16.283551 10.830412 118 H 11.447906 17.360546 11.129557 119 H 11.825178 17.821914 3.464128 120 H 12.609866 16.202249 3.467917 121 H 13.222116 17.511954 4.539944 122 H 5.351694 14.931456 2.976357 123 H 6.348753 16.409097 2.720702 124 H 6.057821 15.781550 4.383742 125 H 12.328680 12.164320 0.694969 126 H 10.792701 11.299615 1.028568 127 H 12.305540 10.810528 1.873106 128 H 15.884576 15.616153 3.164691 129 H 16.779535 15.858333 4.705009 130 H 15.034471 16.258584 4.605246 131 H 16.978146 15.544067 9.389401 132 H 17.123724 13.757811 9.459189 133 H 16.603651 14.669812 10.914671 134 H 11.300651 10.504918 12.921143 135 H 11.307482 12.135898 12.164301 136 H 12.550561 11.701483 13.390334 137 H 18.015383 11.675297 9.470891 138 H 18.078040 10.258373 10.566972 139 H 16.627014 11.325602 10.560039 140 H 14.969310 4.974824 9.505242 141 H 14.001435 4.363633 10.883833 142 H 15.633856 5.062858 11.173788 143 H 14.907054 3.416825 4.604659 144 H 15.878715 4.447376 3.508184 145 H 14.085468 4.585238 3.506949 146 H 16.673061 11.547994 3.106062 147 H 17.445073 9.944194 2.837197 148 H 17.016050 10.480923 4.500930 149 H 10.761589 6.999551 0.651302 150 H 10.639709 8.731071 1.098402 151 H 9.560259 7.525519 1.881928 152 H 11.841654 2.070703 3.123262 153 H 11.592895 1.205422 4.677894 154 H 12.873001 2.455351 4.542262 155 H 10.734114 1.853020 10.844364 156 H 11.221522 1.128103 9.274485 157 H 9.642009 1.964937 9.423133 158 H 11.161096 7.752018 12.154906 159 H 10.184655 6.846944 13.363457 160 H 9.730660 8.526442 12.923560 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.302E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.123022 Norm of Displacement of Cartesian Coordinates: 0.113646 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 44 -18979.0477122 -0.0000433 0.000421 0.020686 Step 44 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.433322E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.421193E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.206862E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.648672Ha -20.4662619Ha 1.51E-02 19.1m 1 Ef -18978.641436Ha -20.4590263Ha 1.18E-02 19.1m 2 Ef -18978.649573Ha -20.4671630Ha 2.44E-03 19.1m 3 Ef -18978.648937Ha -20.4665269Ha 1.18E-03 19.2m 4 Ef -18978.648851Ha -20.4664409Ha 8.35E-04 19.2m 5 Ef -18978.648813Ha -20.4664030Ha 5.58E-04 19.2m 6 Ef -18978.648814Ha -20.4664041Ha 9.08E-05 19.2m 7 Ef -18978.648835Ha -20.4664247Ha 3.86E-05 19.2m 8 Ef -18978.648839Ha -20.4664290Ha 1.82E-05 19.3m 9 Ef -18978.648840Ha -20.4664303Ha 1.09E-05 19.3m 10 Ef -18978.648841Ha -20.4664311Ha 6.60E-06 19.3m 11 Ef -18978.648842Ha -20.4664323Ha 2.29E-06 19.3m 12 Ef -18978.648843Ha -20.4664327Ha 9.87E-07 19.3m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16603Ha -4.518eV Energy of Lowest Unoccupied Molecular Orbital: -0.11416Ha -3.106eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.841241 21.184315 17.725498 -0.000880 -0.001402 0.000310 df S 14.897944 23.278054 21.298027 0.000374 0.000738 -0.000162 df Au 15.877641 18.519402 8.751228 0.000337 0.001589 -0.000261 df S 13.029115 18.248352 5.175848 0.000597 -0.000620 0.000037 df Au 18.008885 24.312254 13.273842 -0.000046 -0.000084 0.000253 df Au 21.502051 25.678954 17.006973 0.000968 0.003652 0.001834 df Au 14.349558 24.446897 9.457220 -0.001305 0.002362 -0.001166 df Au 14.597282 15.383516 13.236200 0.000219 0.000031 0.000089 df Au 11.688081 17.761559 16.948546 -0.003007 -0.001329 0.001921 df Au 16.393563 12.139900 9.492436 -0.001976 -0.002333 -0.001402 df Au 23.281677 22.425043 13.311889 0.000297 0.000033 -0.000314 df Au 27.841933 20.531668 14.639048 -0.003258 -0.000258 0.001194 df Au 22.273818 27.215608 11.842834 -0.001628 -0.003884 -0.001347 df Au 26.032901 20.065752 9.533214 0.003029 0.000124 -0.001546 df Au 13.606996 20.890245 13.228165 -0.000492 0.000042 -0.000029 df S 9.877561 15.456986 20.432322 -0.000545 0.000381 -0.000384 df S 28.469917 18.450932 6.028458 0.000096 -0.000060 0.000407 df Au 24.084476 16.919711 13.304037 -0.000106 -0.000089 -0.000070 df Au 21.852700 19.440860 17.760814 -0.000818 0.001746 0.000393 df S 24.642405 20.087307 21.313246 -0.000244 -0.000614 -0.000462 df Au 20.135401 21.701117 8.792234 0.001421 -0.001286 -0.000290 df S 21.361060 24.321207 5.234333 -0.001251 0.001265 0.000422 df Au 23.465712 13.216734 17.019334 0.002187 -0.002162 0.001791 df S 21.156509 31.338593 10.284481 0.000266 0.000503 0.000103 df S 20.390814 28.443693 20.452295 0.000373 -0.000076 -0.000307 df Au 19.792325 13.319493 13.293559 0.000311 -0.000399 -0.000163 df S 26.376331 12.795843 20.502531 0.000026 -0.000778 -0.000260 df Au 24.443170 11.774874 11.857465 -0.002668 0.003199 -0.001353 df S 28.579488 10.679816 10.319335 0.000157 0.000278 -0.000030 df S 31.614069 18.592530 16.262645 0.000246 -0.000108 -0.000087 df Au 15.857225 10.327626 14.605422 0.001459 0.002913 0.001414 df S 12.294772 8.011820 16.230590 -0.000188 -0.000288 0.000128 df S 13.813711 10.892507 5.937770 -0.000050 -0.000140 0.000303 df S 14.557445 27.316160 5.906777 -0.000425 0.000377 -0.000257 df Au 17.831314 15.970187 17.743339 0.001889 0.000165 0.000394 df S 17.029930 13.154384 21.256583 -0.000826 -0.000194 -0.000132 df Au 20.767388 16.427896 8.801336 -0.002143 -0.000630 -0.000386 df S 22.421511 14.151474 5.194568 0.000585 0.000807 0.000369 df Au 13.017257 25.798209 14.554550 0.002039 -0.002227 0.000858 df Au 9.953105 17.629507 11.788591 0.004187 0.000998 -0.001419 df S 6.964538 14.562406 10.223416 0.000208 -0.000329 -0.000124 df S 12.792323 30.052449 16.143378 -0.000163 -0.000225 0.000185 df Au 11.059018 11.747568 18.288639 0.000307 -0.000139 -0.000231 df Au 10.384749 12.679935 8.119229 -0.000124 0.000253 0.000197 df Au 16.606973 29.258320 18.266518 -0.000320 0.000233 -0.000101 df Au 17.796374 29.338076 8.173378 0.000036 -0.000723 0.000136 df Au 28.995120 15.681235 18.357285 0.000081 0.000314 -0.000180 df Au 28.549511 14.582123 8.205408 -0.000273 -0.000036 0.000139 df Au 21.323130 10.317457 7.165052 0.001082 -0.000587 -0.000664 df S 20.050565 6.425837 8.903919 -0.000588 0.000272 0.000448 df Au 20.873443 7.083916 13.224602 0.000210 -0.000099 -0.000154 df Au 19.380852 9.960606 19.253490 -0.000075 0.000217 0.000164 df S 21.819977 6.639413 17.554356 -0.000125 -0.000069 -0.000081 df Au 25.244938 25.165795 7.223012 0.000687 -0.001851 -0.000868 df S 29.218306 26.164217 8.974266 0.000054 0.000939 0.000460 df Au 28.160685 26.482042 13.281351 -0.000307 0.000239 0.000136 df Au 26.338930 23.682685 19.327600 0.000983 -0.000449 0.000611 df S 27.961517 27.454175 17.614010 -0.000493 -0.000126 -0.000420 df Au 10.282929 21.110779 7.186416 -0.000734 -0.000496 -0.000324 df S 7.555170 24.180136 8.903677 0.000081 0.000088 0.000277 df Au 7.733177 23.206886 13.240547 -0.000032 0.000233 -0.000021 df Au 10.968027 22.944758 19.249283 0.000272 -0.000190 0.000005 df S 6.862633 22.582759 17.561906 0.000056 -0.000023 0.000047 df Au 18.891474 18.869189 13.258465 -0.000130 0.000024 -0.000070 df C 5.070282 15.985152 7.683211 -0.000143 0.000127 -0.000239 df C 13.497567 7.454711 6.321350 0.000165 -0.000520 -0.000153 df C 6.457481 15.775611 19.918506 0.000050 -0.000254 -0.000024 df C 13.325519 5.936963 18.814971 -0.000061 0.000182 0.000138 df C 5.161129 25.467624 18.479341 -0.000256 0.000321 -0.000041 df C 4.334029 23.247558 8.005991 -0.000016 0.000512 0.000182 df C 14.589834 20.184388 2.749380 -0.000137 -0.000061 0.000172 df C 14.751607 20.799554 23.729640 -0.000078 -0.000041 0.000002 df C 10.439380 30.241377 18.686948 0.000145 -0.000077 0.000060 df C 22.376464 31.237340 19.894599 -0.000200 -0.000048 -0.000005 df C 23.301244 32.251160 7.710955 0.000035 -0.000126 -0.000127 df C 11.738439 29.306885 6.289970 0.000193 0.000048 0.000079 df C 22.181822 22.020255 2.763291 0.000007 0.000189 0.000025 df C 29.888546 29.441372 8.049056 0.000369 0.000085 0.000306 df C 31.299240 27.628229 18.557215 0.000134 0.000211 0.000031 df C 22.540188 21.407063 23.744690 0.000232 0.000230 -0.000108 df C 32.920946 20.571112 18.799684 0.000146 -0.000020 0.000238 df C 27.818602 9.683557 19.972944 -0.000277 0.000257 -0.000116 df C 28.291881 8.321070 7.787070 -0.000128 -0.000347 -0.000385 df C 31.606976 19.861413 6.511715 0.000388 0.000285 -0.000130 df C 19.958279 14.557006 2.779105 0.000009 -0.000152 0.000363 df C 22.435054 4.081477 7.964779 0.000108 -0.000094 0.000189 df C 20.189407 3.699459 18.426088 -0.000199 0.000040 0.000166 df C 19.179357 14.335072 23.719214 -0.000211 -0.000069 -0.000258 df H 4.278403 14.454092 6.529951 0.000003 -0.000026 0.000056 df H 6.217543 17.249180 6.507800 -0.000018 -0.000042 0.000109 df H 3.530046 17.042442 8.582585 -0.000008 -0.000069 0.000020 df H 13.168573 6.948055 8.301699 0.000001 0.000049 0.000013 df H 15.267705 6.595089 5.671801 -0.000041 0.000108 0.000007 df H 11.912494 6.822235 5.143949 -0.000022 0.000053 0.000064 df H 5.499645 14.367041 21.101464 0.000017 0.000035 0.000043 df H 5.967741 15.492466 17.926710 0.000023 0.000096 -0.000011 df H 5.917669 17.691613 20.498990 -0.000021 0.000020 0.000022 df H 14.061135 4.197633 17.957485 0.000057 -0.000030 -0.000023 df H 11.670687 5.481492 19.979332 0.000006 -0.000077 -0.000057 df H 14.788215 6.842486 19.971096 0.000039 -0.000051 -0.000051 df H 4.986917 25.477216 20.546001 0.000090 0.000085 -0.000012 df H 3.281052 25.391125 17.608519 0.000088 0.000129 -0.000042 df H 6.160101 27.160175 17.846652 0.000110 0.000049 0.000087 df H 3.893357 21.339951 8.664402 -0.000005 -0.000099 -0.000086 df H 4.199993 23.332300 5.938314 0.000037 -0.000234 0.000017 df H 3.026547 24.613046 8.856757 0.000041 -0.000088 0.000045 df H 13.224892 20.552096 1.231749 -0.000047 0.000051 0.000010 df H 16.172543 19.067695 2.011152 -0.000093 -0.000038 -0.000082 df H 15.276144 21.972897 3.536065 0.000053 -0.000033 -0.000017 df H 16.660310 20.603009 24.513928 0.000000 0.000064 0.000060 df H 14.115268 18.997329 22.933535 0.000032 0.000016 -0.000006 df H 13.446601 21.423826 25.214638 -0.000004 0.000046 0.000003 df H 10.433292 28.517401 19.837138 -0.000030 -0.000012 -0.000045 df H 8.587871 30.522676 17.796608 -0.000029 -0.000010 -0.000006 df H 10.889143 31.886618 19.866933 -0.000082 0.000026 -0.000026 df H 22.379859 31.769356 17.893596 0.000062 -0.000044 -0.000029 df H 24.305426 30.758950 20.483495 0.000022 0.000017 -0.000000 df H 21.638246 32.793828 21.049796 0.000031 -0.000009 0.000025 df H 22.344505 33.670258 6.539783 0.000018 0.000057 0.000058 df H 23.836865 30.614883 6.557296 -0.000048 0.000007 -0.000009 df H 24.982700 33.100125 8.578957 0.000003 0.000020 0.000002 df H 10.113463 28.216015 5.607211 -0.000042 -0.000016 0.000011 df H 11.998004 31.010415 5.136438 -0.000057 -0.000057 -0.000056 df H 11.441124 29.818194 8.274218 -0.000052 -0.000057 0.000013 df H 23.300703 22.989861 1.311441 0.000030 0.000008 0.000025 df H 20.400602 21.351784 1.940262 0.000001 -0.000001 0.000002 df H 23.260340 20.431160 3.538084 -0.000042 -0.000024 -0.000016 df H 29.996813 29.514385 5.979675 -0.000355 0.000109 -0.000013 df H 31.717440 29.962783 8.875386 -0.000092 -0.000020 -0.000059 df H 28.419396 30.728317 8.718626 -0.000097 0.000077 -0.000144 df H 32.080694 29.374032 17.754685 -0.000056 -0.000070 -0.000003 df H 32.363603 25.998578 17.864748 0.000030 -0.000032 -0.000046 df H 31.378234 27.702905 20.627493 0.000062 -0.000143 -0.000023 df H 21.348008 19.851433 24.419182 -0.000027 -0.000018 0.000012 df H 21.362503 22.932099 22.985865 -0.000068 -0.000116 -0.000026 df H 23.711505 22.112868 25.303893 0.000016 -0.000094 0.000038 df H 34.040943 22.064842 17.897438 -0.000064 0.000059 -0.000017 df H 34.158699 19.390090 19.972503 -0.000017 -0.000001 -0.000086 df H 31.416144 21.404900 19.956349 0.000012 0.000028 -0.000052 df H 28.286888 9.397993 17.976511 0.000077 0.000013 0.000018 df H 26.449342 8.249994 20.579071 0.000047 -0.000033 0.000092 df H 29.533238 9.570244 21.133809 0.000024 -0.000053 0.000033 df H 28.174892 6.459632 8.694024 0.000073 0.000053 0.000059 df H 30.000744 8.411649 6.616256 -0.000019 0.000025 0.000026 df H 26.611066 8.665060 6.624510 0.000041 0.000030 0.000088 df H 31.506796 21.829672 5.870921 -0.000125 -0.000103 -0.000025 df H 32.969076 18.800317 5.363131 -0.000057 -0.000060 0.000078 df H 32.156167 19.811159 8.507068 -0.000044 -0.000013 -0.000003 df H 20.337174 13.225642 1.234461 0.000095 0.000086 -0.000134 df H 20.112622 16.499380 2.073887 -0.000002 -0.000015 -0.000072 df H 18.068360 14.226003 3.557808 0.000051 0.000006 -0.000031 df H 22.386081 3.916655 5.898016 0.000102 -0.000022 -0.000003 df H 21.902501 2.273629 8.830030 0.000060 0.000019 0.000027 df H 24.325043 4.634072 8.589104 0.000070 0.000053 -0.000024 df H 20.286247 3.502606 20.488119 -0.000016 -0.000041 -0.000078 df H 21.202508 2.133285 17.519428 -0.000115 -0.000054 -0.000093 df H 18.220017 3.716934 17.804087 -0.000035 -0.000023 -0.000086 df H 21.082460 14.660173 22.970353 0.000047 -0.000022 0.000026 df H 19.243174 12.937993 25.250893 0.000041 -0.000005 0.000042 df H 18.373832 16.109792 24.425995 0.000039 0.000066 0.000040 df binding energy -20.8653421Ha -567.77509eV -13093.461kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.5403958Ha Electrostatic = -1.6040880Ha Exchange-correlation = 7.3721287Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3989093Ha ===================== Total DFT-D energy = -18979.0477521Ha Total Energy Binding E Time Iter Ef -18979.047752Ha -20.8653421Ha 19.5m 14 Df binding energy extrapolated to T=0K -20.8653421 Ha -567.77509 eV Evaluating last optimization step: Predicted energy change = -0.302E-04 Ha Actual energy change = -0.399E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.912001 11.210257 9.379930 2 S 7.883652 12.318216 11.270431 3 Au 8.402086 9.800046 4.630950 4 S 6.894711 9.656612 2.738941 5 Au 9.529892 12.865491 7.024215 6 Au 11.378395 13.588717 8.999702 7 Au 7.593459 12.936741 5.004545 8 Au 7.724549 8.140606 7.004295 9 Au 6.185066 9.399012 8.968784 10 Au 8.675100 6.424158 5.023181 11 Au 12.320133 11.866821 7.044348 12 Au 14.733317 10.864891 7.746650 13 Au 11.786797 14.401880 6.266958 14 Au 13.776018 10.618339 5.044760 15 Au 7.200512 11.054641 7.000043 16 S 5.226980 8.179485 10.812319 17 S 15.065631 9.763813 3.190123 18 Au 12.744956 8.953526 7.040193 19 Au 11.563951 10.287660 9.398618 20 S 13.040199 10.629745 11.278484 21 Au 10.655196 11.483737 4.652650 22 S 11.303786 12.870229 2.769890 23 Au 12.417520 6.993994 9.006244 24 S 11.195542 16.583669 5.442313 25 S 10.790354 15.051754 10.822889 26 Au 10.473648 7.048372 7.034648 27 S 13.957753 6.771268 10.849472 28 Au 12.934769 6.230995 6.274700 29 S 15.123614 5.651515 5.460757 30 S 16.729445 9.838743 8.605821 31 Au 8.391282 5.465144 7.728856 32 S 6.506113 4.239672 8.588858 33 S 7.309901 5.764066 3.142133 34 S 7.703468 14.455090 3.125732 35 Au 9.435925 8.451059 9.389371 36 S 9.011851 6.961000 11.248499 37 Au 10.989628 8.693268 4.657466 38 S 11.864953 7.488638 2.748847 39 Au 6.888436 13.651824 7.701936 40 Au 5.266956 9.329133 6.238254 41 S 3.685475 7.706093 5.409999 42 S 6.769406 15.903071 8.542708 43 Au 5.852180 6.216545 9.677931 44 Au 5.495372 6.709932 4.296511 45 Au 8.788032 15.482836 9.666225 46 Au 9.417435 15.525041 4.325165 47 Au 15.343557 8.298152 9.714257 48 Au 15.107751 7.716527 4.342115 49 Au 11.283714 5.459763 3.791582 50 S 10.610302 3.400406 4.711751 51 Au 11.045750 3.748647 6.998158 52 Au 10.255905 5.270926 10.188508 53 S 11.546634 3.513426 9.289365 54 Au 13.359046 13.317165 3.822254 55 S 15.461662 13.845508 4.748977 56 Au 14.901993 14.013693 7.028188 57 Au 13.937961 12.532337 10.227725 58 S 14.796597 14.528123 9.320933 59 Au 5.441491 11.171343 3.802887 60 S 3.998024 12.795577 4.711623 61 Au 4.092221 12.280555 7.006596 62 Au 5.804030 12.141843 10.186282 63 S 3.631549 11.950282 9.293360 64 Au 9.996938 9.985145 7.016078 65 C 2.683078 8.458978 4.065780 66 C 7.142605 3.944863 3.345114 67 C 3.417152 8.348094 10.540419 68 C 7.051561 3.141706 9.956454 69 C 2.731152 13.476886 9.778846 70 C 2.293469 12.302078 4.236588 71 C 7.720608 10.681118 1.454909 72 C 7.806214 11.006650 12.557184 73 C 5.524282 16.003047 9.888707 74 C 11.841115 16.530088 10.527769 75 C 12.330487 17.066579 4.080461 76 C 6.211714 15.508535 3.328509 77 C 11.738115 11.652617 1.462271 78 C 15.816338 15.579703 4.259377 79 C 16.562844 14.620229 9.820055 80 C 11.927754 11.328130 12.565149 81 C 17.421014 10.885764 9.948365 82 C 14.720970 5.124317 10.569227 83 C 14.971419 4.403321 4.120740 84 C 16.725691 10.510207 3.445851 85 C 10.561467 7.703236 1.470639 86 C 11.872119 2.159824 4.214779 87 C 10.683774 1.957669 9.750666 88 C 10.149278 7.585793 12.551668 89 H 2.264034 7.648776 3.455501 90 H 3.290182 9.127873 3.443779 91 H 1.868020 9.018472 4.541708 92 H 6.968509 3.676752 4.393070 93 H 8.079321 3.489971 3.001388 94 H 6.303820 3.610171 2.722061 95 H 2.910287 7.602711 11.166414 96 H 3.157992 8.198260 9.486407 97 H 3.131496 9.361998 10.847598 98 H 7.440832 2.221291 9.502692 99 H 6.175861 2.900681 10.572607 100 H 7.825586 3.620888 10.568249 101 H 2.638963 13.481962 10.872476 102 H 1.736258 13.436405 9.318027 103 H 3.259785 14.372546 9.444042 104 H 2.060276 11.292616 4.585004 105 H 2.222541 12.346921 3.142420 106 H 1.601580 13.024663 4.686794 107 H 6.998311 10.875701 0.651813 108 H 8.558141 10.090190 1.064256 109 H 8.083787 11.627556 1.871205 110 H 8.816257 10.902643 12.972212 111 H 7.469478 10.052953 12.135904 112 H 7.115635 11.337000 13.343012 113 H 5.521060 15.090759 10.497361 114 H 4.544506 16.151905 9.417560 115 H 5.762286 16.873671 10.513128 116 H 11.842912 16.811619 9.468883 117 H 12.861878 16.276935 10.839399 118 H 11.450467 17.353747 11.139072 119 H 11.824203 17.817533 3.460704 120 H 12.613926 16.200699 3.469971 121 H 13.220275 17.515832 4.539789 122 H 5.351814 14.931272 2.967208 123 H 6.349070 16.410005 2.718086 124 H 6.054382 15.779109 4.378528 125 H 12.330201 12.165711 0.693985 126 H 10.795534 11.298877 1.026742 127 H 12.308842 10.811704 1.872273 128 H 15.873630 15.618340 3.164308 129 H 16.784146 15.855622 4.696652 130 H 15.038897 16.260725 4.613698 131 H 16.976372 15.544068 9.395375 132 H 17.126081 13.757855 9.453618 133 H 16.604646 14.659746 10.915599 134 H 11.296880 10.504926 12.922075 135 H 11.304550 12.135144 12.163596 136 H 12.547588 11.701626 13.390243 137 H 18.013691 11.676212 9.470916 138 H 18.076005 10.260794 10.568993 139 H 16.624707 11.326985 10.560445 140 H 14.968777 4.973204 9.512760 141 H 13.996389 4.365709 10.889975 142 H 15.628317 5.064355 11.183530 143 H 14.909511 3.418290 4.600679 144 H 15.875710 4.451253 3.501172 145 H 14.081970 4.585352 3.505540 146 H 16.672679 11.551765 3.106758 147 H 17.446484 9.948699 2.838047 148 H 17.016311 10.483614 4.501747 149 H 10.761969 6.998708 0.653249 150 H 10.643141 8.731096 1.097454 151 H 9.561365 7.528076 1.882711 152 H 11.846204 2.072605 3.121096 153 H 11.590305 1.203153 4.672651 154 H 12.872259 2.452245 4.545158 155 H 10.735019 1.853499 10.841845 156 H 11.219884 1.128886 9.270882 157 H 9.641618 1.966917 9.421517 158 H 11.156357 7.757830 12.155387 159 H 10.183049 6.846491 13.362197 160 H 9.723013 8.524935 12.925680 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.274E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.123982 Norm of Displacement of Cartesian Coordinates: 0.115764 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 45 -18979.0477521 -0.0000399 0.000414 0.018532 Step 45 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.399213E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.413838E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.185322E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.648694Ha -20.4662839Ha 1.51E-02 19.5m 1 Ef -18978.641450Ha -20.4590401Ha 1.18E-02 19.5m 2 Ef -18978.649594Ha -20.4671838Ha 2.44E-03 19.6m 3 Ef -18978.648952Ha -20.4665415Ha 1.18E-03 19.6m 4 Ef -18978.648866Ha -20.4664555Ha 8.37E-04 19.6m 5 Ef -18978.648827Ha -20.4664173Ha 5.59E-04 19.6m 6 Ef -18978.648828Ha -20.4664181Ha 9.07E-05 19.6m 7 Ef -18978.648849Ha -20.4664386Ha 3.87E-05 19.7m 8 Ef -18978.648853Ha -20.4664429Ha 1.84E-05 19.7m 9 Ef -18978.648854Ha -20.4664443Ha 1.10E-05 19.7m 10 Ef -18978.648855Ha -20.4664450Ha 6.67E-06 19.7m 11 Ef -18978.648856Ha -20.4664461Ha 2.35E-06 19.7m 12 Ef -18978.648857Ha -20.4664466Ha 1.04E-06 19.8m 13 Ef -18978.648857Ha -20.4664467Ha 6.23E-07 19.8m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16605Ha -4.518eV Energy of Lowest Unoccupied Molecular Orbital: -0.11416Ha -3.106eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.842090 21.187626 17.723974 -0.000922 -0.001299 0.000472 df S 14.901654 23.279864 21.297311 0.000457 0.000693 -0.000271 df Au 15.876719 18.518784 8.750520 0.000244 0.001592 -0.000318 df S 13.029137 18.249325 5.177074 0.000587 -0.000549 0.000231 df Au 18.008295 24.314579 13.271396 -0.000055 0.000007 0.000279 df Au 21.501681 25.675927 17.005180 0.000956 0.003547 0.001763 df Au 14.350726 24.452298 9.453452 -0.001270 0.002370 -0.001267 df Au 14.596641 15.382932 13.233383 0.000222 -0.000038 0.000095 df Au 11.690318 17.764702 16.943983 -0.003044 -0.001411 0.001934 df Au 16.393467 12.137959 9.491885 -0.001996 -0.002359 -0.001435 df Au 23.282418 22.425600 13.310210 0.000248 0.000186 -0.000205 df Au 27.841600 20.528508 14.640986 -0.003146 -0.000318 0.001281 df Au 22.273717 27.216222 11.841760 -0.001611 -0.003857 -0.001383 df Au 26.035192 20.063412 9.532669 0.003131 -0.000027 -0.001641 df Au 13.606336 20.894053 13.223445 -0.000600 0.000005 -0.000071 df S 9.888075 15.460589 20.429864 -0.000453 0.000373 -0.000477 df S 28.471758 18.455049 6.026602 -0.000147 -0.000079 0.000411 df Au 24.084877 16.919195 13.301384 -0.000034 -0.000063 -0.000104 df Au 21.852942 19.439109 17.759121 -0.000669 0.001762 0.000467 df S 24.639091 20.085443 21.312722 -0.000236 -0.000735 -0.000640 df Au 20.132448 21.701939 8.789930 0.001379 -0.001251 -0.000358 df S 21.357738 24.320631 5.232146 -0.001284 0.001266 0.000547 df Au 23.466127 13.217541 17.016358 0.002145 -0.002084 0.001663 df S 21.154047 31.336999 10.281155 0.000216 0.000464 0.000136 df S 20.392924 28.435359 20.456229 0.000317 -0.000159 -0.000298 df Au 19.792411 13.318994 13.291867 0.000230 -0.000427 -0.000190 df S 26.370707 12.796415 20.506146 0.000144 -0.000705 -0.000279 df Au 24.444638 11.772918 11.855598 -0.002604 0.003111 -0.001378 df S 28.580145 10.680766 10.313014 0.000147 0.000248 0.000050 df S 31.610602 18.590135 16.269990 0.000147 -0.000217 -0.000071 df Au 15.857070 10.328969 14.605653 0.001476 0.002986 0.001386 df S 12.296721 8.010427 16.233160 -0.000218 -0.000184 0.000197 df S 13.814499 10.891329 5.937936 0.000042 0.000036 0.000299 df S 14.556589 27.318121 5.900191 -0.000289 0.000467 -0.000155 df Au 17.827076 15.971610 17.743440 0.001791 0.000054 0.000571 df S 17.029230 13.154429 21.254251 -0.000741 -0.000122 -0.000239 df Au 20.767576 16.428930 8.801502 -0.002093 -0.000676 -0.000366 df S 22.421037 14.151070 5.196899 0.000582 0.000754 0.000519 df Au 13.019045 25.801309 14.555344 0.002064 -0.002116 0.000927 df Au 9.953208 17.632908 11.784839 0.004177 0.001053 -0.001444 df S 6.965200 14.565152 10.219436 0.000296 -0.000382 0.000010 df S 12.794751 30.051929 16.150189 0.000007 -0.000325 0.000197 df Au 11.062887 11.749568 18.285042 0.000351 -0.000161 -0.000362 df Au 10.384833 12.680198 8.117379 -0.000199 0.000220 0.000188 df Au 16.608228 29.253897 18.272085 -0.000427 0.000177 -0.000201 df Au 17.793428 29.338374 8.168831 -0.000050 -0.000814 0.000082 df Au 28.990527 15.680295 18.363030 0.000020 0.000323 -0.000183 df Au 28.554543 14.585163 8.201768 -0.000133 0.000035 0.000111 df Au 21.321208 10.317668 7.166769 0.001063 -0.000509 -0.000617 df S 20.048211 6.423771 8.900151 -0.000622 0.000273 0.000391 df Au 20.871721 7.084543 13.220891 0.000186 -0.000083 -0.000206 df Au 19.380255 9.960034 19.252609 -0.000169 0.000195 0.000201 df S 21.820818 6.640396 17.551212 -0.000042 -0.000037 -0.000015 df Au 25.239744 25.167040 7.223762 0.000625 -0.001791 -0.000884 df S 29.213563 26.163226 8.975652 0.000058 0.000945 0.000539 df Au 28.160629 26.478992 13.283911 -0.000345 0.000202 0.000189 df Au 26.335972 23.682093 19.328171 0.000914 -0.000369 0.000593 df S 27.964268 27.451771 17.615764 -0.000506 -0.000141 -0.000555 df Au 10.285365 21.114266 7.185218 -0.000597 -0.000516 -0.000303 df S 7.555355 24.181934 8.901517 0.000188 0.000074 0.000302 df Au 7.740186 23.203975 13.237061 -0.000021 0.000195 -0.000038 df Au 10.969853 22.947535 19.252174 0.000255 -0.000146 0.000105 df S 6.867551 22.580723 17.558122 0.000079 -0.000088 -0.000121 df Au 18.890823 18.869570 13.256878 -0.000104 -0.000029 -0.000177 df C 5.075378 15.986911 7.674110 -0.000182 0.000229 -0.000310 df C 13.493847 7.453568 6.325813 0.000253 -0.000647 -0.000049 df C 6.466122 15.784795 19.929183 -0.000092 -0.000018 -0.000075 df C 13.328106 5.937417 18.819879 0.000060 -0.000060 0.000163 df C 5.160231 25.464104 18.471493 -0.000235 0.000374 0.000158 df C 4.332244 23.246140 8.010506 -0.000190 0.000355 0.000089 df C 14.589201 20.182284 2.747279 -0.000007 -0.000134 0.000047 df C 14.759989 20.799577 23.727549 -0.000134 0.000008 0.000172 df C 10.436712 30.240458 18.690286 -0.000246 -0.000036 0.000034 df C 22.381549 31.230422 19.908055 0.000137 0.000141 -0.000120 df C 23.300639 32.249287 7.708555 0.000221 -0.000155 -0.000042 df C 11.734903 29.306768 6.277608 -0.000098 -0.000134 0.000029 df C 22.182533 22.019992 2.760941 0.000044 0.000045 -0.000072 df C 29.886574 29.440022 8.049867 0.000317 0.000131 0.000137 df C 31.302051 27.623445 18.561828 0.000274 0.000123 0.000237 df C 22.537576 21.406109 23.746108 0.000053 0.000186 0.000186 df C 32.913203 20.573638 18.805641 0.000056 0.000257 0.000126 df C 27.813730 9.682829 19.984707 -0.000140 0.000193 -0.000102 df C 28.289633 8.325876 7.776921 -0.000093 -0.000381 -0.000456 df C 31.608262 19.866996 6.515127 0.000359 0.000493 0.000038 df C 19.959703 14.555222 2.778094 -0.000063 0.000035 0.000190 df C 22.434476 4.080423 7.961397 0.000150 -0.000140 0.000099 df C 20.190665 3.699138 18.420331 -0.000178 0.000020 0.000155 df C 19.175107 14.336624 23.719259 -0.000140 -0.000103 -0.000134 df H 4.289531 14.455168 6.517534 -0.000004 -0.000038 0.000029 df H 6.224456 17.253246 6.502957 0.000000 -0.000054 0.000099 df H 3.530920 17.040733 8.570169 0.000003 -0.000108 0.000020 df H 13.158373 6.950365 8.305831 -0.000077 0.000066 -0.000020 df H 15.264168 6.590666 5.681300 -0.000052 0.000106 -0.000001 df H 11.910322 6.822354 5.145617 -0.000040 0.000071 0.000066 df H 5.511581 14.377069 21.115910 0.000033 0.000020 0.000054 df H 5.969295 15.500585 17.939337 0.000052 0.000019 0.000010 df H 5.931507 17.701166 20.512281 -0.000002 -0.000031 0.000069 df H 14.057193 4.194978 17.963700 0.000024 0.000028 -0.000039 df H 11.674232 5.489791 19.988578 0.000006 -0.000028 -0.000044 df H 14.794565 6.842711 19.971377 -0.000008 -0.000014 -0.000029 df H 4.991134 25.481250 20.538360 0.000060 0.000074 -0.000032 df H 3.278378 25.378473 17.604863 0.000083 0.000137 -0.000094 df H 6.152180 27.156918 17.828396 0.000079 0.000034 0.000020 df H 3.896747 21.336877 8.667003 0.000025 -0.000050 -0.000049 df H 4.191281 23.336808 5.943561 0.000029 -0.000163 0.000026 df H 3.026476 24.608383 8.869217 0.000058 -0.000075 0.000072 df H 13.222737 20.546697 1.230287 -0.000083 0.000089 0.000076 df H 16.172933 19.066071 2.011008 -0.000108 -0.000022 -0.000050 df H 15.272564 21.973119 3.531186 -0.000015 -0.000014 -0.000023 df H 16.672315 20.596107 24.500220 -0.000021 0.000006 -0.000044 df H 14.115664 19.000104 22.931629 0.000062 0.000035 -0.000033 df H 13.464727 21.425651 25.219864 0.000064 0.000052 -0.000031 df H 10.432401 28.518003 19.842857 0.000057 0.000018 0.000021 df H 8.586816 30.519159 17.796618 0.000049 -0.000018 -0.000016 df H 10.884953 31.886850 19.869264 -0.000011 -0.000010 -0.000004 df H 22.385397 31.767853 17.908768 -0.000025 -0.000058 0.000019 df H 24.309011 30.749437 20.498898 -0.000049 0.000028 0.000068 df H 21.641471 32.782866 21.067398 0.000014 -0.000051 0.000045 df H 22.340705 33.661982 6.532017 -0.000021 0.000024 -0.000005 df H 23.841964 30.611906 6.559162 -0.000078 0.000020 -0.000038 df H 24.977813 33.106172 8.576785 -0.000068 0.000068 -0.000003 df H 10.112594 28.216333 5.588679 0.000025 0.000016 -0.000025 df H 11.998393 31.012091 5.127502 -0.000001 -0.000011 0.000010 df H 11.433710 29.817412 8.261414 0.000024 0.000027 0.000001 df H 23.300053 22.991372 1.309235 -0.000011 0.000008 0.000002 df H 20.402423 21.349796 1.937063 0.000019 0.000054 -0.000029 df H 23.263302 20.433142 3.537092 -0.000019 0.000015 0.000023 df H 29.978942 29.515774 5.980071 -0.000330 0.000085 0.000016 df H 31.724136 29.953267 8.862313 -0.000060 -0.000017 -0.000081 df H 28.427393 30.729846 8.735732 -0.000061 0.000037 -0.000033 df H 32.081100 29.375257 17.769787 -0.000061 -0.000055 -0.000015 df H 32.368029 25.999733 17.858320 0.000006 0.000022 -0.000148 df H 31.379983 27.686535 20.632346 0.000048 -0.000106 -0.000040 df H 21.345341 19.851148 24.421332 -0.000012 0.000013 -0.000031 df H 21.361236 22.931813 22.986571 -0.000023 -0.000096 -0.000044 df H 23.711067 22.112809 25.303057 0.000033 -0.000053 -0.000041 df H 34.033848 22.066108 17.902558 -0.000025 -0.000017 -0.000025 df H 34.150421 19.394750 19.981628 -0.000008 -0.000024 -0.000026 df H 31.406631 21.406130 19.960802 0.000032 -0.000077 0.000011 df H 28.286790 9.394371 17.989824 0.000032 0.000014 0.000016 df H 26.441417 8.251141 20.588627 0.000005 -0.000036 0.000075 df H 29.524564 9.571029 21.151273 -0.000007 -0.000024 0.000057 df H 28.177628 6.463130 8.681635 0.000059 0.000084 0.000083 df H 29.995206 8.421178 6.601629 -0.000029 0.000056 0.000010 df H 26.605050 8.669048 6.619399 0.000027 0.000009 0.000096 df H 31.508853 21.835983 5.876902 -0.000089 -0.000152 -0.000079 df H 32.971652 18.807987 5.365734 -0.000010 -0.000085 0.000053 df H 32.156163 19.811916 8.510626 -0.000016 -0.000091 -0.000022 df H 20.338836 13.219590 1.237271 0.000066 0.000027 -0.000067 df H 20.116427 16.496071 2.069751 0.000016 -0.000042 -0.000050 df H 18.069347 14.225449 3.556176 0.000071 -0.000072 -0.000039 df H 22.392004 3.921965 5.894127 0.000086 -0.000009 0.000020 df H 21.897807 2.270858 8.820496 0.000052 0.000017 0.000049 df H 24.322440 4.630419 8.593825 0.000055 0.000042 0.000002 df H 20.287632 3.499972 20.482156 -0.000026 -0.000042 -0.000072 df H 21.202784 2.133453 17.511619 -0.000138 -0.000085 -0.000108 df H 18.221159 3.717795 17.798770 -0.000023 -0.000017 -0.000084 df H 21.076506 14.670301 22.970068 -0.000012 0.000033 -0.000013 df H 19.243180 12.936831 25.248095 -0.000016 0.000042 0.000017 df H 18.363062 16.106835 24.429466 0.000040 0.000022 0.000009 df binding energy -20.8653788Ha -567.77609eV -13093.484kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.5267490Ha Electrostatic = -1.6176468Ha Exchange-correlation = 7.3720268Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3989320Ha ===================== Total DFT-D energy = -18979.0477888Ha Total Energy Binding E Time Iter Ef -18979.047789Ha -20.8653788Ha 19.9m 15 Df binding energy extrapolated to T=0K -20.8653788 Ha -567.77609 eV Evaluating last optimization step: Predicted energy change = -0.274E-04 Ha Actual energy change = -0.367E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.912450 11.212009 9.379123 2 S 7.885616 12.319173 11.270052 3 Au 8.401598 9.799718 4.630576 4 S 6.894722 9.657127 2.739589 5 Au 9.529579 12.866721 7.022921 6 Au 11.378199 13.587115 8.998754 7 Au 7.594077 12.939599 5.002551 8 Au 7.724210 8.140297 7.002805 9 Au 6.186250 9.400675 8.966370 10 Au 8.675049 6.423131 5.022889 11 Au 12.320525 11.867116 7.043460 12 Au 14.733140 10.863218 7.747676 13 Au 11.786743 14.402204 6.266389 14 Au 13.777230 10.617100 5.044471 15 Au 7.200163 11.056657 6.997546 16 S 5.232544 8.181391 10.811018 17 S 15.066605 9.765991 3.189141 18 Au 12.745168 8.953252 7.038789 19 Au 11.564079 10.286734 9.397722 20 S 13.038446 10.628759 11.278207 21 Au 10.653633 11.484172 4.651431 22 S 11.302028 12.869924 2.768732 23 Au 12.417740 6.994421 9.004669 24 S 11.194240 16.582826 5.440553 25 S 10.791471 15.047344 10.824970 26 Au 10.473693 7.048108 7.033753 27 S 13.954777 6.771571 10.851385 28 Au 12.935545 6.229960 6.273712 29 S 15.123961 5.652018 5.457412 30 S 16.727610 9.837476 8.609708 31 Au 8.391200 5.465855 7.728978 32 S 6.507145 4.238935 8.590218 33 S 7.310318 5.763443 3.142220 34 S 7.703015 14.456127 3.122246 35 Au 9.433682 8.451812 9.389424 36 S 9.011480 6.961024 11.247265 37 Au 10.989728 8.693815 4.657554 38 S 11.864702 7.488424 2.750081 39 Au 6.889382 13.653465 7.702356 40 Au 5.267011 9.330933 6.236268 41 S 3.685825 7.707546 5.407893 42 S 6.770690 15.902796 8.546312 43 Au 5.854228 6.217604 9.676028 44 Au 5.495417 6.710072 4.295532 45 Au 8.788696 15.480495 9.669171 46 Au 9.415876 15.525199 4.322759 47 Au 15.341126 8.297655 9.717297 48 Au 15.110413 7.718136 4.340189 49 Au 11.282697 5.459875 3.792491 50 S 10.609056 3.399313 4.709757 51 Au 11.044839 3.748978 6.996194 52 Au 10.255589 5.270623 10.188042 53 S 11.547080 3.513946 9.287701 54 Au 13.356297 13.317824 3.822650 55 S 15.459152 13.844983 4.749711 56 Au 14.901963 14.012079 7.029543 57 Au 13.936396 12.532024 10.228027 58 S 14.798053 14.526851 9.321861 59 Au 5.442781 11.173188 3.802253 60 S 3.998122 12.796528 4.710480 61 Au 4.095930 12.279015 7.004751 62 Au 5.804996 12.143312 10.187812 63 S 3.634151 11.949204 9.291358 64 Au 9.996593 9.985346 7.015238 65 C 2.685774 8.459909 4.060964 66 C 7.140636 3.944259 3.347476 67 C 3.421724 8.352954 10.546069 68 C 7.052930 3.141946 9.959051 69 C 2.730676 13.475024 9.774693 70 C 2.292525 12.301327 4.238977 71 C 7.720273 10.680005 1.453798 72 C 7.810650 11.006662 12.556078 73 C 5.522870 16.002561 9.890473 74 C 11.843806 16.526428 10.534889 75 C 12.330167 17.065588 4.079192 76 C 6.209843 15.508474 3.321967 77 C 11.738491 11.652478 1.461027 78 C 15.815294 15.578989 4.259806 79 C 16.564332 14.617698 9.822496 80 C 11.926372 11.327625 12.565899 81 C 17.416917 10.887100 9.951517 82 C 14.718392 5.123932 10.575451 83 C 14.970229 4.405864 4.115369 84 C 16.726372 10.513162 3.447657 85 C 10.562220 7.702292 1.470104 86 C 11.871814 2.159267 4.212990 87 C 10.684440 1.957500 9.747619 88 C 10.147030 7.586615 12.551692 89 H 2.269922 7.649345 3.448931 90 H 3.293840 9.130025 3.441217 91 H 1.868482 9.017568 4.535138 92 H 6.963111 3.677975 4.395256 93 H 8.077450 3.487630 3.006415 94 H 6.302671 3.610234 2.722943 95 H 2.916603 7.608017 11.174058 96 H 3.158815 8.202557 9.493088 97 H 3.138818 9.367053 10.854632 98 H 7.438746 2.219887 9.505980 99 H 6.177738 2.905072 10.577500 100 H 7.828947 3.621007 10.568397 101 H 2.641194 13.484097 10.868432 102 H 1.734843 13.429709 9.316093 103 H 3.255594 14.370822 9.434381 104 H 2.062070 11.290989 4.586380 105 H 2.217930 12.349307 3.145197 106 H 1.601542 13.022196 4.693388 107 H 6.997171 10.872844 0.651040 108 H 8.558348 10.089330 1.064180 109 H 8.081893 11.627674 1.868623 110 H 8.822609 10.898990 12.964958 111 H 7.469688 10.054422 12.134895 112 H 7.125227 11.337966 13.345777 113 H 5.520589 15.091077 10.500387 114 H 4.543947 16.150043 9.417565 115 H 5.760069 16.873794 10.514362 116 H 11.845842 16.810824 9.476912 117 H 12.863775 16.271901 10.847549 118 H 11.452173 17.347946 11.148387 119 H 11.822192 17.813153 3.456595 120 H 12.616624 16.199123 3.470959 121 H 13.217690 17.519032 4.538639 122 H 5.351354 14.931441 2.957401 123 H 6.349276 16.410892 2.713357 124 H 6.050459 15.778695 4.371752 125 H 12.329857 12.166510 0.692818 126 H 10.796497 11.297825 1.025050 127 H 12.310409 10.812753 1.871748 128 H 15.864173 15.619075 3.164517 129 H 16.787690 15.850586 4.689734 130 H 15.043129 16.261534 4.622750 131 H 16.976587 15.544716 9.403366 132 H 17.128423 13.758466 9.450216 133 H 16.605572 14.651083 10.918167 134 H 11.295468 10.504775 12.923212 135 H 11.303879 12.134993 12.163970 136 H 12.547356 11.701595 13.389801 137 H 18.009937 11.676882 9.473626 138 H 18.071625 10.263260 10.573822 139 H 16.619673 11.327636 10.562802 140 H 14.968725 4.971287 9.519805 141 H 13.992195 4.366316 10.895032 142 H 15.623726 5.064770 11.192771 143 H 14.910959 3.420141 4.594123 144 H 15.872779 4.456296 3.493432 145 H 14.078786 4.587462 3.502835 146 H 16.673767 11.555105 3.109923 147 H 17.447847 9.952758 2.839424 148 H 17.016309 10.484015 4.503629 149 H 10.762849 6.995506 0.654736 150 H 10.645155 8.729345 1.095265 151 H 9.561886 7.527784 1.881847 152 H 11.849338 2.075414 3.119038 153 H 11.587821 1.201686 4.667606 154 H 12.870881 2.450312 4.547657 155 H 10.735753 1.852106 10.838690 156 H 11.220030 1.128975 9.266750 157 H 9.642222 1.967373 9.418703 158 H 11.153207 7.763189 12.155237 159 H 10.183053 6.845876 13.360717 160 H 9.717314 8.523370 12.927517 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.265E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.136734 Norm of Displacement of Cartesian Coordinates: 0.115858 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 46 -18979.0477888 -0.0000367 0.000482 0.020737 Step 46 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.367355E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.481991E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.207367E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.648749Ha -20.4663392Ha 1.51E-02 19.9m 1 Ef -18978.641502Ha -20.4590922Ha 1.18E-02 20.0m 2 Ef -18978.649654Ha -20.4672436Ha 2.44E-03 20.0m 3 Ef -18978.649008Ha -20.4665977Ha 1.18E-03 20.0m 4 Ef -18978.648922Ha -20.4665115Ha 8.35E-04 20.0m 5 Ef -18978.648883Ha -20.4664734Ha 5.60E-04 20.0m 6 Ef -18978.648884Ha -20.4664740Ha 9.06E-05 20.1m 7 Ef -18978.648904Ha -20.4664943Ha 3.88E-05 20.1m 8 Ef -18978.648909Ha -20.4664987Ha 1.85E-05 20.1m 9 Ef -18978.648910Ha -20.4665001Ha 1.10E-05 20.1m 10 Ef -18978.648911Ha -20.4665009Ha 6.68E-06 20.1m 11 Ef -18978.648912Ha -20.4665019Ha 2.39E-06 20.2m 12 Ef -18978.648912Ha -20.4665023Ha 1.07E-06 20.2m 13 Ef -18978.648913Ha -20.4665025Ha 6.39E-07 20.2m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16608Ha -4.519eV Energy of Lowest Unoccupied Molecular Orbital: -0.11419Ha -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 16.843134 21.191069 17.722264 -0.000978 -0.001209 0.000606 df S 14.905130 23.282052 21.296347 0.000548 0.000689 -0.000352 df Au 15.874404 18.517953 8.750430 0.000159 0.001588 -0.000353 df S 13.027268 18.249874 5.178504 0.000534 -0.000549 0.000434 df Au 18.007382 24.317027 13.268938 -0.000062 0.000055 0.000292 df Au 21.501791 25.674150 17.002890 0.000974 0.003422 0.001627 df Au 14.350685 24.458630 9.450399 -0.001235 0.002375 -0.001373 df Au 14.595468 15.383007 13.231061 0.000254 -0.000097 0.000097 df Au 11.691851 17.769142 16.940481 -0.003074 -0.001395 0.001927 df Au 16.393843 12.136560 9.491260 -0.001971 -0.002415 -0.001464 df Au 23.282771 22.426648 13.308583 0.000172 0.000343 -0.000094 df Au 27.841010 20.525418 14.643429 -0.003017 -0.000390 0.001370 df Au 22.274386 27.217639 11.841565 -0.001565 -0.003856 -0.001373 df Au 26.036919 20.061824 9.532628 0.003184 -0.000106 -0.001688 df Au 13.605127 20.898661 13.219402 -0.000726 -0.000055 -0.000118 df S 9.898064 15.464069 20.429596 -0.000377 0.000287 -0.000514 df S 28.473453 18.458253 6.024905 -0.000303 -0.000021 0.000353 df Au 24.084723 16.918828 13.299251 0.000018 -0.000016 -0.000103 df Au 21.853797 19.437673 17.756560 -0.000541 0.001760 0.000463 df S 24.638835 20.085163 21.310320 -0.000206 -0.000879 -0.000734 df Au 20.128242 21.703227 8.787684 0.001352 -0.001195 -0.000435 df S 21.352920 24.320936 5.230039 -0.001296 0.001311 0.000659 df Au 23.466971 13.217575 17.013933 0.002103 -0.002033 0.001529 df S 21.151595 31.335843 10.277302 0.000127 0.000387 0.000080 df S 20.394290 28.429589 20.459379 0.000234 -0.000198 -0.000249 df Au 19.792835 13.318669 13.290438 0.000174 -0.000477 -0.000224 df S 26.364936 12.795698 20.511113 0.000252 -0.000515 -0.000275 df Au 24.445789 11.770551 11.854676 -0.002562 0.003021 -0.001379 df S 28.580125 10.680445 10.308279 0.000083 0.000111 0.000124 df S 31.605830 18.587289 16.279500 0.000064 -0.000262 -0.000012 df Au 15.857217 10.330650 14.605249 0.001488 0.003051 0.001347 df S 12.299225 8.010562 16.236136 -0.000211 -0.000102 0.000232 df S 13.815260 10.891257 5.937283 0.000163 0.000114 0.000240 df S 14.555321 27.321565 5.895004 -0.000150 0.000531 -0.000036 df Au 17.823241 15.973245 17.743454 0.001693 -0.000046 0.000719 df S 17.030177 13.154335 21.252175 -0.000730 -0.000059 -0.000343 df Au 20.766828 16.429953 8.801483 -0.002032 -0.000748 -0.000331 df S 22.418887 14.150441 5.198547 0.000563 0.000708 0.000661 df Au 13.019940 25.805377 14.556767 0.002065 -0.002036 0.000988 df Au 9.952314 17.638455 11.781426 0.004149 0.001121 -0.001472 df S 6.965433 14.570690 10.214491 0.000273 -0.000319 0.000133 df S 12.795576 30.053049 16.157226 0.000076 -0.000376 0.000218 df Au 11.067588 11.752228 18.284542 0.000357 -0.000122 -0.000401 df Au 10.384446 12.680698 8.114701 -0.000250 0.000098 0.000123 df Au 16.609065 29.251508 18.277495 -0.000428 0.000142 -0.000237 df Au 17.790454 29.339987 8.165275 -0.000078 -0.000855 0.000070 df Au 28.984944 15.678010 18.370382 -0.000076 0.000262 -0.000155 df Au 28.560962 14.586380 8.197549 0.000094 0.000069 0.000030 df Au 21.317962 10.318364 7.169519 0.001038 -0.000459 -0.000551 df S 20.044815 6.422580 8.897920 -0.000640 0.000260 0.000320 df Au 20.869407 7.085733 13.218993 0.000153 -0.000030 -0.000205 df Au 19.379967 9.958314 19.250860 -0.000221 0.000132 0.000169 df S 21.821884 6.639657 17.549297 0.000013 -0.000017 0.000073 df Au 25.232801 25.168002 7.225257 0.000592 -0.001710 -0.000884 df S 29.206791 26.160059 8.977794 -0.000001 0.000900 0.000618 df Au 28.162029 26.478569 13.287635 -0.000345 0.000189 0.000161 df Au 26.335253 23.684416 19.327309 0.000930 -0.000259 0.000547 df S 27.968298 27.454095 17.618920 -0.000497 -0.000092 -0.000580 df Au 10.286653 21.119380 7.182432 -0.000511 -0.000501 -0.000304 df S 7.554998 24.185485 8.897780 0.000325 0.000093 0.000297 df Au 7.747186 23.201054 13.232057 -0.000005 0.000153 -0.000042 df Au 10.971735 22.950126 19.253212 0.000188 -0.000107 0.000158 df S 6.872643 22.577432 17.552991 0.000061 -0.000086 -0.000229 df Au 18.889854 18.870238 13.255302 -0.000068 -0.000068 -0.000259 df C 5.082346 15.989441 7.662282 -0.000152 0.000215 -0.000258 df C 13.488984 7.454766 6.330783 0.000207 -0.000509 0.000082 df C 6.474493 15.791053 19.939393 -0.000181 0.000221 -0.000069 df C 13.331546 5.938950 18.824391 0.000160 -0.000250 0.000119 df C 5.160050 25.458517 18.462934 -0.000121 0.000302 0.000269 df C 4.330596 23.244084 8.013555 -0.000268 0.000032 -0.000021 df C 14.588697 20.179309 2.745880 0.000073 -0.000140 -0.000088 df C 14.767468 20.798855 23.724034 -0.000112 0.000065 0.000256 df C 10.434912 30.241199 18.695649 -0.000506 0.000020 -0.000003 df C 22.383665 31.226605 19.917543 0.000390 0.000258 -0.000168 df C 23.298739 32.248138 7.704997 0.000291 -0.000111 0.000045 df C 11.732073 29.309886 6.265912 -0.000329 -0.000246 -0.000038 df C 22.180955 22.018722 2.760203 0.000053 -0.000110 -0.000124 df C 29.883604 29.436014 8.050785 0.000093 0.000113 -0.000067 df C 31.305290 27.619822 18.569642 0.000324 -0.000042 0.000362 df C 22.538733 21.405822 23.746397 -0.000131 0.000073 0.000388 df C 32.903492 20.574179 18.814647 -0.000049 0.000409 -0.000029 df C 27.809843 9.681217 19.995132 0.000034 0.000071 -0.000031 df C 28.287257 8.331280 7.767786 -0.000017 -0.000254 -0.000345 df C 31.609694 19.868770 6.519238 0.000208 0.000465 0.000182 df C 19.959552 14.551434 2.775839 -0.000085 0.000185 -0.000073 df C 22.433522 4.081907 7.957959 0.000174 -0.000120 -0.000014 df C 20.192437 3.696704 18.414550 -0.000103 -0.000027 0.000055 df C 19.175412 14.336485 23.718435 -0.000017 -0.000089 0.000027 df H 4.303438 14.456287 6.502774 0.000006 -0.000044 -0.000014 df H 6.233596 17.257236 6.494569 0.000016 -0.000041 0.000048 df H 3.532963 17.041002 8.552553 0.000006 -0.000112 0.000016 df H 13.148131 6.954902 8.310667 -0.000105 0.000047 -0.000041 df H 15.259087 6.587094 5.691507 -0.000033 0.000052 -0.000010 df H 11.907202 6.823641 5.148084 -0.000035 0.000051 0.000042 df H 5.523081 14.383416 21.128856 0.000035 -0.000019 0.000032 df H 5.972097 15.505004 17.951200 0.000059 -0.000067 0.000024 df H 5.942908 17.707579 20.523836 0.000017 -0.000080 0.000087 df H 14.053138 4.192821 17.969851 -0.000004 0.000066 -0.000035 df H 11.679112 5.499866 19.998354 0.000004 0.000012 -0.000016 df H 14.802510 6.843422 19.970857 -0.000049 0.000027 0.000012 df H 4.997825 25.484131 20.530193 0.000003 0.000070 -0.000028 df H 3.275212 25.362959 17.603285 0.000068 0.000152 -0.000117 df H 6.143332 27.152026 17.808090 0.000055 0.000039 -0.000039 df H 3.900606 21.333637 8.669577 0.000037 0.000016 0.000024 df H 4.182253 23.340666 5.947396 -0.000007 -0.000021 0.000034 df H 3.025670 24.603228 8.878987 0.000040 -0.000024 0.000076 df H 13.222353 20.540148 1.227992 -0.000104 0.000110 0.000122 df H 16.174022 19.063153 2.013201 -0.000098 -0.000016 -0.000025 df H 15.269188 21.972210 3.527510 -0.000058 -0.000004 -0.000016 df H 16.682478 20.589488 24.487770 -0.000037 -0.000047 -0.000113 df H 14.116582 19.001881 22.927654 0.000058 0.000036 -0.000038 df H 13.479563 21.425104 25.222453 0.000085 0.000036 -0.000047 df H 10.433001 28.520387 19.850813 0.000115 0.000037 0.000079 df H 8.585479 30.516780 17.800569 0.000096 -0.000033 -0.000022 df H 10.882203 31.889080 19.872913 0.000050 -0.000036 0.000009 df H 22.386700 31.768247 17.919546 -0.000098 -0.000043 0.000052 df H 24.310551 30.744661 20.508849 -0.000096 0.000026 0.000100 df H 21.641588 32.775927 21.079748 -0.000018 -0.000064 0.000035 df H 22.335924 33.655301 6.524059 -0.000054 -0.000018 -0.000062 df H 23.844834 30.609713 6.559288 -0.000079 0.000021 -0.000052 df H 24.972997 33.111006 8.572767 -0.000103 0.000078 -0.000011 df H 10.111708 28.220102 5.571973 0.000072 0.000030 -0.000044 df H 11.999893 31.016158 5.118110 0.000046 0.000037 0.000066 df H 11.427228 29.820682 8.249099 0.000080 0.000090 -0.000009 df H 23.297710 22.990669 1.308247 -0.000031 0.000017 -0.000015 df H 20.401777 21.346804 1.935810 0.000026 0.000092 -0.000057 df H 23.263433 20.434076 3.538343 0.000008 0.000047 0.000042 df H 29.962054 29.515225 5.980749 -0.000222 0.000075 0.000035 df H 31.729842 29.940315 8.849855 0.000000 0.000008 -0.000088 df H 28.435596 30.729350 8.753738 0.000010 0.000007 0.000107 df H 32.085309 29.377282 17.790523 -0.000040 -0.000004 -0.000022 df H 32.372248 26.001260 17.856162 -0.000003 0.000080 -0.000214 df H 31.380289 27.670269 20.640504 0.000021 -0.000060 -0.000044 df H 21.347328 19.851159 24.423141 0.000019 0.000036 -0.000052 df H 21.363183 22.932526 22.987522 0.000035 -0.000033 -0.000038 df H 23.714661 22.113806 25.300851 0.000043 0.000015 -0.000099 df H 34.024854 22.066123 17.911890 0.000013 -0.000076 -0.000021 df H 34.140168 19.397374 19.993720 0.000015 -0.000031 0.000031 df H 31.394869 21.405323 19.968124 0.000033 -0.000151 0.000070 df H 28.287118 9.391884 18.001359 -0.000015 0.000007 0.000004 df H 26.434813 8.250584 20.595299 -0.000034 -0.000023 0.000015 df H 29.517340 9.570493 21.166541 -0.000029 0.000008 0.000055 df H 28.179035 6.465926 8.667630 0.000038 0.000071 0.000061 df H 29.990007 8.431124 6.588592 -0.000035 0.000072 -0.000025 df H 26.599762 8.674383 6.614034 -0.000016 -0.000022 0.000062 df H 31.513711 21.839513 5.885453 -0.000007 -0.000127 -0.000113 df H 32.973986 18.812203 5.368293 0.000036 -0.000080 0.000010 df H 32.156450 19.808302 8.514868 0.000007 -0.000106 -0.000031 df H 20.339453 13.210983 1.239548 0.000028 -0.000042 0.000018 df H 20.117774 16.490822 2.064310 0.000015 -0.000050 0.000002 df H 18.068683 14.222693 3.553315 0.000059 -0.000139 -0.000038 df H 22.397310 3.930828 5.890165 0.000059 -0.000005 0.000040 df H 21.894010 2.269727 8.809800 0.000059 0.000007 0.000066 df H 24.319270 4.629580 8.598731 0.000043 0.000022 0.000043 df H 20.288218 3.494790 20.476290 -0.000062 -0.000055 -0.000041 df H 21.204949 2.132214 17.504382 -0.000142 -0.000084 -0.000095 df H 18.222899 3.716204 17.792919 -0.000043 0.000005 -0.000055 df H 21.074659 14.677965 22.967489 -0.000055 0.000069 -0.000046 df H 19.248634 12.932966 25.243494 -0.000066 0.000070 -0.000006 df H 18.357899 16.102084 24.433425 0.000028 -0.000029 -0.000029 df binding energy -20.8654165Ha -567.77711eV -13093.508kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.5198046Ha Electrostatic = -1.6244060Ha Exchange-correlation = 7.3717858Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3989140Ha ===================== Total DFT-D energy = -18979.0478266Ha Total Energy Binding E Time Iter Ef -18979.047827Ha -20.8654165Ha 20.3m 15 Df binding energy extrapolated to T=0K -20.8654165 Ha -567.77711 eV Evaluating last optimization step: Predicted energy change = -0.265E-04 Ha Actual energy change = -0.377E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.913003 11.213831 9.378218 2 S 7.887455 12.320331 11.269541 3 Au 8.400373 9.799279 4.630528 4 S 6.893733 9.657417 2.740346 5 Au 9.529096 12.868017 7.021619 6 Au 11.378258 13.586175 8.997542 7 Au 7.594055 12.942950 5.000936 8 Au 7.723589 8.140337 7.001576 9 Au 6.187061 9.403025 8.964517 10 Au 8.675248 6.422391 5.022559 11 Au 12.320712 11.867671 7.042599 12 Au 14.732828 10.861583 7.748969 13 Au 11.787098 14.402954 6.266286 14 Au 13.778144 10.616260 5.044449 15 Au 7.199523 11.059095 6.995406 16 S 5.237830 8.183233 10.810876 17 S 15.067502 9.767687 3.188243 18 Au 12.745086 8.953058 7.037660 19 Au 11.564531 10.285973 9.396367 20 S 13.038310 10.628610 11.276935 21 Au 10.651407 11.484853 4.650242 22 S 11.299479 12.870085 2.767618 23 Au 12.418186 6.994439 9.003386 24 S 11.192942 16.582214 5.438514 25 S 10.792194 15.044290 10.826637 26 Au 10.473917 7.047936 7.032997 27 S 13.951723 6.771192 10.854014 28 Au 12.936154 6.228708 6.273225 29 S 15.123951 5.651848 5.454906 30 S 16.725085 9.835970 8.614741 31 Au 8.391278 5.466745 7.728765 32 S 6.508470 4.239007 8.591793 33 S 7.310721 5.763405 3.141875 34 S 7.702344 14.457950 3.119502 35 Au 9.431653 8.452677 9.389432 36 S 9.011982 6.960974 11.246167 37 Au 10.989332 8.694356 4.657544 38 S 11.863564 7.488091 2.750953 39 Au 6.889856 13.655617 7.703109 40 Au 5.266538 9.333868 6.234462 41 S 3.685949 7.710477 5.405276 42 S 6.771127 15.903389 8.550036 43 Au 5.856715 6.219011 9.675763 44 Au 5.495212 6.710337 4.294115 45 Au 8.789139 15.479232 9.672034 46 Au 9.414303 15.526052 4.320877 47 Au 15.338172 8.296446 9.721187 48 Au 15.113810 7.718780 4.337956 49 Au 11.280979 5.460243 3.793946 50 S 10.607259 3.398683 4.708576 51 Au 11.043615 3.749608 6.995190 52 Au 10.255437 5.269713 10.187116 53 S 11.547644 3.513555 9.286688 54 Au 13.352623 13.318333 3.823441 55 S 15.455568 13.843307 4.750844 56 Au 14.902704 14.011855 7.031514 57 Au 13.936016 12.533253 10.227572 58 S 14.800186 14.528082 9.323531 59 Au 5.443463 11.175895 3.800779 60 S 3.997933 12.798407 4.708502 61 Au 4.099634 12.277469 7.002103 62 Au 5.805992 12.144683 10.188361 63 S 3.636846 11.947462 9.288643 64 Au 9.996080 9.985700 7.014404 65 C 2.689462 8.461248 4.054705 66 C 7.138063 3.944892 3.350106 67 C 3.426154 8.356265 10.551472 68 C 7.054751 3.142757 9.961439 69 C 2.730581 13.472067 9.770164 70 C 2.291653 12.300240 4.240590 71 C 7.720006 10.678430 1.453057 72 C 7.814608 11.006280 12.554218 73 C 5.521917 16.002954 9.893311 74 C 11.844925 16.524408 10.539910 75 C 12.329161 17.064979 4.077309 76 C 6.208346 15.510124 3.315778 77 C 11.737656 11.651806 1.460637 78 C 15.813722 15.576868 4.260292 79 C 16.566046 14.615780 9.826631 80 C 11.926984 11.327473 12.566052 81 C 17.411778 10.887387 9.956283 82 C 14.716335 5.123079 10.580968 83 C 14.968972 4.408724 4.110535 84 C 16.727130 10.514100 3.449832 85 C 10.562140 7.700287 1.468911 86 C 11.871309 2.160052 4.211170 87 C 10.685377 1.956212 9.744560 88 C 10.147191 7.586541 12.551255 89 H 2.277281 7.649938 3.441120 90 H 3.298677 9.132136 3.436778 91 H 1.869564 9.017710 4.525816 92 H 6.957691 3.680376 4.397816 93 H 8.074761 3.485740 3.011816 94 H 6.301020 3.610915 2.724249 95 H 2.922689 7.611376 11.180909 96 H 3.160298 8.204895 9.499366 97 H 3.144851 9.370447 10.860746 98 H 7.436600 2.218745 9.509236 99 H 6.180320 2.910404 10.582673 100 H 7.833151 3.621383 10.568122 101 H 2.644735 13.485621 10.864110 102 H 1.733168 13.421500 9.315257 103 H 3.250911 14.368233 9.423636 104 H 2.064112 11.289275 4.587743 105 H 2.213153 12.351348 3.147226 106 H 1.601116 13.019468 4.698558 107 H 6.996968 10.869378 0.649825 108 H 8.558924 10.087786 1.065340 109 H 8.080106 11.627193 1.866678 110 H 8.827987 10.895488 12.958370 111 H 7.470173 10.055362 12.132792 112 H 7.133077 11.337677 13.347147 113 H 5.520906 15.092339 10.504598 114 H 4.543240 16.148784 9.419656 115 H 5.758614 16.874974 10.516293 116 H 11.846531 16.811033 9.482615 117 H 12.864590 16.269374 10.852815 118 H 11.452235 17.344274 11.154923 119 H 11.819662 17.809618 3.452384 120 H 12.618143 16.197963 3.471026 121 H 13.215141 17.521590 4.536513 122 H 5.350886 14.933435 2.948561 123 H 6.350070 16.413044 2.708387 124 H 6.047028 15.780426 4.365235 125 H 12.328617 12.166138 0.692295 126 H 10.796155 11.296242 1.024387 127 H 12.310479 10.813247 1.872411 128 H 15.855236 15.618784 3.164876 129 H 16.790709 15.843733 4.683142 130 H 15.047469 16.261272 4.632279 131 H 16.978814 15.545788 9.414339 132 H 17.130656 13.759274 9.449074 133 H 16.605734 14.642476 10.922484 134 H 11.296519 10.504781 12.924170 135 H 11.304910 12.135370 12.164473 136 H 12.549258 11.702122 13.388634 137 H 18.005177 11.676889 9.478564 138 H 18.066199 10.264648 10.580221 139 H 16.613449 11.327209 10.566676 140 H 14.968898 4.969971 9.525909 141 H 13.988701 4.366021 10.898563 142 H 15.619904 5.064487 11.200851 143 H 14.911703 3.421621 4.586712 144 H 15.870028 4.461559 3.486533 145 H 14.075988 4.590286 3.499996 146 H 16.676337 11.556972 3.114447 147 H 17.449082 9.954989 2.840778 148 H 17.016460 10.482102 4.505874 149 H 10.763175 6.990951 0.655941 150 H 10.645868 8.726567 1.092386 151 H 9.561536 7.526325 1.880333 152 H 11.852146 2.080105 3.116941 153 H 11.585811 1.201088 4.661946 154 H 12.869203 2.449868 4.550253 155 H 10.736063 1.849363 10.835586 156 H 11.221176 1.128319 9.262920 157 H 9.643143 1.966530 9.415607 158 H 11.152229 7.767245 12.153872 159 H 10.185938 6.843831 13.358282 160 H 9.714582 8.520856 12.929612 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.291E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.173119 Norm of Displacement of Cartesian Coordinates: 0.126087 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 47 -18979.0478266 -0.0000377 0.000567 0.029463 Step 47 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.377092E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.567013E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.294634E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.648790Ha -20.4663797Ha 1.51E-02 20.4m 1 Ef -18978.641592Ha -20.4591820Ha 1.18E-02 20.4m 2 Ef -18978.649751Ha -20.4673408Ha 2.44E-03 20.4m 3 Ef -18978.649103Ha -20.4666926Ha 1.18E-03 20.4m 4 Ef -18978.649016Ha -20.4666061Ha 8.33E-04 20.5m 5 Ef -18978.648978Ha -20.4665682Ha 5.59E-04 20.5m 6 Ef -18978.648979Ha -20.4665689Ha 9.05E-05 20.5m 7 Ef -18978.648999Ha -20.4665890Ha 3.89E-05 20.5m 8 Ef -18978.649003Ha -20.4665934Ha 1.85E-05 20.5m 9 Ef -18978.649005Ha -20.4665948Ha 1.10E-05 20.6m 10 Ef -18978.649006Ha -20.4665956Ha 6.68E-06 20.6m 11 Ef -18978.649007Ha -20.4665967Ha 2.39E-06 20.6m 12 Ef -18978.649007Ha -20.4665971Ha 1.07E-06 20.6m 13 Ef -18978.649007Ha -20.4665972Ha 6.41E-07 20.6m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16614Ha -4.521eV Energy of Lowest Unoccupied Molecular Orbital: -0.11424Ha -3.109eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.844110 21.194760 17.720157 -0.001043 -0.001131 0.000704 df S 14.907508 23.284528 21.294842 0.000617 0.000713 -0.000397 df Au 15.871130 18.517587 8.750530 0.000088 0.001586 -0.000372 df S 13.023696 18.251575 5.179817 0.000452 -0.000617 0.000614 df Au 18.006465 24.319984 13.266574 -0.000071 0.000069 0.000299 df Au 21.502728 25.673557 17.000026 0.001030 0.003284 0.001436 df Au 14.349889 24.467209 9.448234 -0.001201 0.002387 -0.001445 df Au 14.593599 15.384147 13.228993 0.000289 -0.000130 0.000101 df Au 11.692928 17.775555 16.937380 -0.003098 -0.001291 0.001881 df Au 16.393969 12.135528 9.490943 -0.001915 -0.002483 -0.001474 df Au 23.282651 22.428324 13.306581 0.000065 0.000513 -0.000012 df Au 27.839974 20.522031 14.645839 -0.002891 -0.000485 0.001432 df Au 22.276028 27.220083 11.841875 -0.001503 -0.003873 -0.001337 df Au 26.038355 20.060670 9.533336 0.003180 -0.000124 -0.001668 df Au 13.603664 20.904855 13.215482 -0.000856 -0.000126 -0.000171 df S 9.909031 15.467075 20.430562 -0.000316 0.000154 -0.000492 df S 28.475460 18.459969 6.023952 -0.000326 0.000109 0.000264 df Au 24.083816 16.918358 13.297482 0.000055 0.000035 -0.000084 df Au 21.854726 19.436133 17.753327 -0.000443 0.001740 0.000409 df S 24.640850 20.086420 21.306304 -0.000162 -0.001018 -0.000720 df Au 20.123337 21.705164 8.785470 0.001346 -0.001132 -0.000512 df S 21.348123 24.322159 5.228291 -0.001282 0.001379 0.000732 df Au 23.467573 13.217020 17.012077 0.002053 -0.002020 0.001384 df S 21.150557 31.335934 10.273607 0.000016 0.000281 -0.000037 df S 20.394102 28.425885 20.461608 0.000148 -0.000187 -0.000154 df Au 19.792940 13.318616 13.289424 0.000146 -0.000546 -0.000252 df S 26.358279 12.795298 20.517639 0.000345 -0.000247 -0.000234 df Au 24.446031 11.767842 11.854975 -0.002527 0.002951 -0.001358 df S 28.578779 10.678446 10.305663 -0.000019 -0.000098 0.000176 df S 31.600318 18.584252 16.290107 0.000005 -0.000230 0.000075 df Au 15.856928 10.332726 14.604505 0.001498 0.003104 0.001308 df S 12.301917 8.010766 16.238957 -0.000168 -0.000069 0.000216 df S 13.815282 10.892262 5.936166 0.000273 0.000076 0.000156 df S 14.554222 27.327995 5.891460 -0.000038 0.000556 0.000070 df Au 17.818961 15.975242 17.743297 0.001592 -0.000130 0.000842 df S 17.032503 13.153646 21.249853 -0.000794 -0.000016 -0.000454 df Au 20.765584 16.431517 8.801242 -0.001960 -0.000820 -0.000294 df S 22.415756 14.149711 5.199823 0.000542 0.000678 0.000769 df Au 13.020349 25.811277 14.557854 0.002052 -0.001981 0.001026 df Au 9.951066 17.646239 11.778245 0.004134 0.001180 -0.001485 df S 6.965211 14.578997 10.209638 0.000155 -0.000158 0.000214 df S 12.794920 30.056667 16.163114 0.000052 -0.000376 0.000231 df Au 11.073758 11.754594 18.286494 0.000322 -0.000041 -0.000340 df Au 10.384119 12.682491 8.112553 -0.000249 -0.000060 0.000033 df Au 16.608870 29.251236 18.282309 -0.000341 0.000132 -0.000207 df Au 17.788517 29.344102 8.163004 -0.000056 -0.000836 0.000102 df Au 28.978342 15.675431 18.378970 -0.000198 0.000147 -0.000098 df Au 28.566387 14.585423 8.193771 0.000321 0.000067 -0.000075 df Au 21.313306 10.319449 7.172943 0.000999 -0.000433 -0.000474 df S 20.040402 6.421662 8.896143 -0.000639 0.000222 0.000231 df Au 20.866455 7.086483 13.217860 0.000121 0.000052 -0.000165 df Au 19.380550 9.955910 19.247541 -0.000212 0.000055 0.000090 df S 21.823140 6.637290 17.547651 0.000032 -0.000023 0.000176 df Au 25.225399 25.168603 7.228527 0.000586 -0.001613 -0.000845 df S 29.200178 26.154908 8.979786 -0.000102 0.000809 0.000662 df Au 28.166553 26.480011 13.291595 -0.000304 0.000192 0.000069 df Au 26.335825 23.688597 19.323789 0.001006 -0.000142 0.000461 df S 27.973276 27.459949 17.622429 -0.000468 0.000010 -0.000489 df Au 10.286556 21.126936 7.178829 -0.000492 -0.000466 -0.000309 df S 7.552965 24.191273 8.893067 0.000449 0.000157 0.000236 df Au 7.751880 23.198222 13.226206 0.000011 0.000098 -0.000027 df Au 10.973377 22.953115 19.251331 0.000090 -0.000067 0.000142 df S 6.876924 22.572627 17.547521 0.000011 -0.000032 -0.000229 df Au 18.888522 18.871365 13.253583 -0.000021 -0.000096 -0.000319 df C 5.089236 15.992293 7.649835 -0.000082 0.000101 -0.000124 df C 13.483373 7.457761 6.334400 0.000049 -0.000184 0.000193 df C 6.484009 15.793224 19.948695 -0.000199 0.000380 -0.000009 df C 13.335512 5.941150 18.828699 0.000211 -0.000326 0.000034 df C 5.158665 25.450002 18.455422 0.000028 0.000124 0.000259 df C 4.328830 23.241195 8.014196 -0.000247 -0.000351 -0.000108 df C 14.589210 20.177236 2.745658 0.000091 -0.000075 -0.000198 df C 14.772585 20.797592 23.719085 -0.000023 0.000092 0.000230 df C 10.433360 30.242740 18.700947 -0.000564 0.000073 -0.000031 df C 22.381949 31.225061 19.922327 0.000485 0.000287 -0.000139 df C 23.297246 32.248175 7.700993 0.000225 -0.000008 0.000094 df C 11.731146 29.318078 6.256958 -0.000423 -0.000243 -0.000101 df C 22.179069 22.016601 2.761621 0.000040 -0.000237 -0.000133 df C 29.881215 29.429700 8.050770 -0.000195 0.000043 -0.000249 df C 31.308257 27.616287 18.580678 0.000273 -0.000230 0.000379 df C 22.541968 21.406596 23.744465 -0.000273 -0.000055 0.000445 df C 32.893642 20.572751 18.825346 -0.000125 0.000390 -0.000163 df C 27.805649 9.680154 20.005501 0.000186 -0.000074 0.000062 df C 28.284411 8.335154 7.761433 0.000072 -0.000017 -0.000111 df C 31.611836 19.866549 6.523338 0.000009 0.000233 0.000242 df C 19.958003 14.547422 2.773793 -0.000067 0.000248 -0.000339 df C 22.432228 4.085258 7.953556 0.000178 -0.000054 -0.000110 df C 20.194618 3.692947 18.409833 -0.000008 -0.000086 -0.000092 df C 19.180377 14.333774 23.715897 0.000128 -0.000041 0.000157 df H 4.319258 14.456788 6.487440 0.000034 -0.000043 -0.000057 df H 6.241808 17.262208 6.485338 0.000023 -0.000009 -0.000017 df H 3.533576 17.041010 8.532783 -0.000001 -0.000087 0.000009 df H 13.138598 6.960115 8.314175 -0.000078 0.000004 -0.000042 df H 15.253287 6.585323 5.700023 0.000010 -0.000030 -0.000011 df H 11.903655 6.825924 5.149198 -0.000005 0.000003 -0.000004 df H 5.535765 14.385079 21.140170 0.000025 -0.000067 -0.000015 df H 5.977264 15.504932 17.961861 0.000042 -0.000131 0.000028 df H 5.953070 17.709777 20.533075 0.000030 -0.000106 0.000068 df H 14.047577 4.189954 17.976721 -0.000017 0.000070 -0.000019 df H 11.685335 5.512444 20.009658 -0.000004 0.000031 0.000016 df H 14.812858 6.843935 19.968420 -0.000073 0.000057 0.000056 df H 5.009057 25.486033 20.523461 -0.000055 0.000073 0.000000 df H 3.268327 25.341402 17.608911 0.000046 0.000175 -0.000115 df H 6.129296 27.144971 17.785150 0.000048 0.000055 -0.000066 df H 3.905449 21.329144 8.669255 0.000031 0.000075 0.000099 df H 4.173689 23.344018 5.948818 -0.000062 0.000148 0.000040 df H 3.022529 24.595795 8.885370 -0.000003 0.000039 0.000061 df H 13.225248 20.534777 1.224886 -0.000101 0.000106 0.000132 df H 16.176435 19.060364 2.018181 -0.000069 -0.000017 -0.000015 df H 15.267568 21.971563 3.525831 -0.000060 -0.000006 0.000002 df H 16.689477 20.582925 24.476315 -0.000039 -0.000082 -0.000133 df H 14.115622 19.002982 22.922112 0.000012 0.000023 -0.000017 df H 13.490327 21.423429 25.222613 0.000066 0.000016 -0.000032 df H 10.435355 28.523728 19.858918 0.000132 0.000042 0.000110 df H 8.583176 30.512670 17.805745 0.000100 -0.000057 -0.000022 df H 10.877678 31.893230 19.875675 0.000079 -0.000039 0.000003 df H 22.383608 31.768923 17.924924 -0.000132 -0.000010 0.000056 df H 24.309233 30.743893 20.512757 -0.000104 0.000012 0.000086 df H 21.638099 32.772803 21.085531 -0.000055 -0.000046 -0.000000 df H 22.332322 33.651205 6.516901 -0.000073 -0.000060 -0.000097 df H 23.846958 30.608692 6.558413 -0.000044 0.000010 -0.000040 df H 24.970155 33.114643 8.567825 -0.000093 0.000057 -0.000020 df H 10.111583 28.229749 5.559017 0.000081 0.000025 -0.000047 df H 12.003239 31.024938 5.110989 0.000071 0.000069 0.000096 df H 11.423008 29.828429 8.239725 0.000096 0.000103 -0.000016 df H 23.296022 22.987753 1.309225 -0.000026 0.000031 -0.000019 df H 20.400754 21.342798 1.936925 0.000024 0.000102 -0.000068 df H 23.262373 20.433940 3.542513 0.000028 0.000062 0.000036 df H 29.942528 29.513180 5.980477 -0.000089 0.000072 0.000040 df H 31.737921 29.923209 8.833116 0.000070 0.000043 -0.000076 df H 28.447227 30.727646 8.774105 0.000084 0.000002 0.000235 df H 32.092130 29.380426 17.819987 0.000002 0.000069 -0.000020 df H 32.376454 26.003421 17.856438 0.000007 0.000123 -0.000231 df H 31.378028 27.649583 20.652019 -0.000011 -0.000022 -0.000043 df H 21.352517 19.851621 24.423623 0.000056 0.000043 -0.000044 df H 21.365961 22.933567 22.986632 0.000085 0.000050 -0.000014 df H 23.719609 22.116811 25.296694 0.000045 0.000083 -0.000116 df H 34.014923 22.065319 17.923610 0.000037 -0.000094 -0.000010 df H 34.130404 19.397764 20.006386 0.000042 -0.000021 0.000064 df H 31.383218 21.402670 19.977499 0.000019 -0.000172 0.000102 df H 28.287288 9.391236 18.012663 -0.000043 -0.000004 -0.000012 df H 26.428226 8.249952 20.600824 -0.000057 0.000002 -0.000067 df H 29.510072 9.569965 21.181295 -0.000038 0.000031 0.000033 df H 28.180585 6.466556 8.655297 0.000025 0.000020 0.000004 df H 29.984321 8.439786 6.578291 -0.000039 0.000072 -0.000065 df H 26.594158 8.677578 6.610953 -0.000069 -0.000059 0.000011 df H 31.520531 21.839698 5.895230 0.000083 -0.000040 -0.000112 df H 32.976378 18.812427 5.370276 0.000060 -0.000048 -0.000033 df H 32.157797 19.801030 8.519058 0.000015 -0.000059 -0.000027 df H 20.337874 13.202247 1.241820 -0.000004 -0.000093 0.000092 df H 20.117805 16.485415 2.059099 0.000001 -0.000041 0.000064 df H 18.066595 14.220921 3.551259 0.000022 -0.000168 -0.000024 df H 22.403732 3.944140 5.885071 0.000029 -0.000004 0.000048 df H 21.889780 2.269200 8.795275 0.000072 -0.000006 0.000071 df H 24.315232 4.629992 8.604540 0.000030 -0.000002 0.000088 df H 20.289313 3.488912 20.471583 -0.000103 -0.000074 -0.000000 df H 21.208250 2.129858 17.498878 -0.000127 -0.000050 -0.000058 df H 18.224873 3.712741 17.788514 -0.000084 0.000036 -0.000005 df H 21.076546 14.683978 22.961245 -0.000071 0.000079 -0.000061 df H 19.261935 12.924205 25.234992 -0.000096 0.000070 -0.000012 df H 18.357983 16.093557 24.439453 0.000008 -0.000062 -0.000055 df binding energy -20.8654608Ha -567.77832eV -13093.536kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.5179799Ha Electrostatic = -1.6260470Ha Exchange-correlation = 7.3715073Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3988636Ha ===================== Total DFT-D energy = -18979.0478709Ha Total Energy Binding E Time Iter Ef -18979.047871Ha -20.8654608Ha 20.8m 15 Df binding energy extrapolated to T=0K -20.8654608 Ha -567.77832 eV Evaluating last optimization step: Predicted energy change = -0.291E-04 Ha Actual energy change = -0.443E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.913519 11.215784 9.377103 2 S 7.888713 12.321642 11.268745 3 Au 8.398640 9.799085 4.630581 4 S 6.891843 9.658318 2.741041 5 Au 9.528611 12.869581 7.020369 6 Au 11.378754 13.585861 8.996026 7 Au 7.593634 12.947489 4.999790 8 Au 7.722600 8.140940 7.000481 9 Au 6.187631 9.406419 8.962876 10 Au 8.675315 6.421845 5.022391 11 Au 12.320648 11.868558 7.041539 12 Au 14.732280 10.859791 7.750244 13 Au 11.787967 14.404248 6.266451 14 Au 13.778904 10.615649 5.044824 15 Au 7.198749 11.062373 6.993332 16 S 5.243633 8.184823 10.811388 17 S 15.068565 9.768595 3.187738 18 Au 12.744607 8.952810 7.036725 19 Au 11.565023 10.285159 9.394656 20 S 13.039376 10.629276 11.274811 21 Au 10.648811 11.485878 4.649070 22 S 11.296940 12.870732 2.766693 23 Au 12.418505 6.994146 9.002404 24 S 11.192393 16.582262 5.436559 25 S 10.792094 15.042331 10.827816 26 Au 10.473973 7.047908 7.032460 27 S 13.948201 6.770980 10.857467 28 Au 12.936283 6.227274 6.273382 29 S 15.123239 5.650790 5.453522 30 S 16.722168 9.834363 8.620353 31 Au 8.391125 5.467843 7.728371 32 S 6.509894 4.239115 8.593286 33 S 7.310732 5.763937 3.141284 34 S 7.701763 14.461352 3.117626 35 Au 9.429388 8.453734 9.389349 36 S 9.013212 6.960609 11.244938 37 Au 10.988674 8.695184 4.657416 38 S 11.861907 7.487705 2.751628 39 Au 6.890072 13.658740 7.703685 40 Au 5.265878 9.337987 6.232779 41 S 3.685831 7.714873 5.402708 42 S 6.770780 15.905303 8.553151 43 Au 5.859980 6.220263 9.676796 44 Au 5.495039 6.711285 4.292978 45 Au 8.789035 15.479088 9.674581 46 Au 9.413278 15.528230 4.319676 47 Au 15.334678 8.295081 9.725732 48 Au 15.116681 7.718273 4.335957 49 Au 11.278516 5.460817 3.795758 50 S 10.604924 3.398197 4.707636 51 Au 11.042052 3.750005 6.994590 52 Au 10.255746 5.268441 10.185360 53 S 11.548308 3.512303 9.285817 54 Au 13.348706 13.318651 3.825172 55 S 15.452069 13.840581 4.751898 56 Au 14.905098 14.012619 7.033609 57 Au 13.936318 12.535466 10.225709 58 S 14.802820 14.531179 9.325388 59 Au 5.443411 11.179893 3.798873 60 S 3.996857 12.801470 4.706008 61 Au 4.102118 12.275970 6.999007 62 Au 5.806861 12.146265 10.187366 63 S 3.639111 11.944920 9.285748 64 Au 9.995375 9.986296 7.013494 65 C 2.693108 8.462757 4.048119 66 C 7.135094 3.946477 3.352020 67 C 3.431190 8.357414 10.556395 68 C 7.056849 3.143921 9.963718 69 C 2.729848 13.467561 9.766189 70 C 2.290718 12.298711 4.240930 71 C 7.720278 10.677334 1.452940 72 C 7.817315 11.005612 12.551599 73 C 5.521096 16.003769 9.896115 74 C 11.844017 16.523591 10.542441 75 C 12.328371 17.064999 4.075190 76 C 6.207855 15.514459 3.311039 77 C 11.736658 11.650683 1.461387 78 C 15.812458 15.573527 4.260284 79 C 16.567616 14.613910 9.832472 80 C 11.928696 11.327883 12.565030 81 C 17.406566 10.886631 9.961944 82 C 14.714116 5.122517 10.586455 83 C 14.967466 4.410774 4.107174 84 C 16.728263 10.512925 3.452002 85 C 10.561320 7.698164 1.467828 86 C 11.870624 2.161825 4.208841 87 C 10.686532 1.954223 9.742064 88 C 10.149818 7.585107 12.549912 89 H 2.285653 7.650203 3.433005 90 H 3.303023 9.134767 3.431893 91 H 1.869888 9.017714 4.515354 92 H 6.952647 3.683134 4.399672 93 H 8.071692 3.484803 3.016322 94 H 6.299143 3.612123 2.724838 95 H 2.929401 7.612256 11.186896 96 H 3.163032 8.204857 9.505008 97 H 3.150229 9.371611 10.865635 98 H 7.433657 2.217228 9.512871 99 H 6.183613 2.917060 10.588655 100 H 7.838627 3.621654 10.566833 101 H 2.650679 13.486628 10.860548 102 H 1.729524 13.410093 9.318235 103 H 3.243484 14.364500 9.411496 104 H 2.066675 11.286897 4.587572 105 H 2.208621 12.353123 3.147979 106 H 1.599454 13.015534 4.701935 107 H 6.998500 10.866536 0.648182 108 H 8.560201 10.086310 1.067976 109 H 8.079249 11.626851 1.865789 110 H 8.831691 10.892015 12.952308 111 H 7.469666 10.055945 12.129859 112 H 7.138774 11.336790 13.347232 113 H 5.522152 15.094107 10.508887 114 H 4.542021 16.146610 9.422394 115 H 5.756219 16.877170 10.517754 116 H 11.844895 16.811390 9.485461 117 H 12.863892 16.268968 10.854883 118 H 11.450389 17.342621 11.157982 119 H 11.817756 17.807451 3.448595 120 H 12.619267 16.197422 3.470563 121 H 13.213637 17.523514 4.533898 122 H 5.350819 14.938540 2.941705 123 H 6.351841 16.417690 2.704619 124 H 6.044795 15.784525 4.360275 125 H 12.327724 12.164595 0.692812 126 H 10.795614 11.294122 1.024977 127 H 12.309918 10.813175 1.874617 128 H 15.844903 15.617703 3.164732 129 H 16.794985 15.834680 4.674284 130 H 15.053624 16.260370 4.643057 131 H 16.982424 15.547452 9.429931 132 H 17.132881 13.760418 9.449220 133 H 16.604538 14.631529 10.928578 134 H 11.299266 10.505025 12.924424 135 H 11.306380 12.135921 12.164002 136 H 12.551877 11.703712 13.386434 137 H 17.999922 11.676464 9.484766 138 H 18.061032 10.264855 10.586924 139 H 16.607284 11.325805 10.571637 140 H 14.968988 4.969628 9.531891 141 H 13.985215 4.365686 10.901486 142 H 15.616058 5.064207 11.208658 143 H 14.912524 3.421954 4.580186 144 H 15.867019 4.466143 3.481082 145 H 14.073023 4.591976 3.498366 146 H 16.679947 11.557070 3.119621 147 H 17.450348 9.955108 2.841828 148 H 17.017173 10.478254 4.508091 149 H 10.762339 6.986328 0.657143 150 H 10.645884 8.723706 1.089629 151 H 9.560430 7.525387 1.879245 152 H 11.855544 2.087149 3.114245 153 H 11.583573 1.200809 4.654259 154 H 12.867067 2.450087 4.553326 155 H 10.736642 1.846253 10.833095 156 H 11.222923 1.127072 9.260007 157 H 9.644187 1.964698 9.413276 158 H 11.153228 7.770426 12.150567 159 H 10.192977 6.839195 13.353783 160 H 9.714626 8.516343 12.932802 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.364E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.244788 Norm of Displacement of Cartesian Coordinates: 0.162987 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 48 -18979.0478709 -0.0000443 0.000459 0.042981 Step 48 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.443328E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.459207E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.429808E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.648730Ha -20.4663196Ha 1.51E-02 20.8m 1 Ef -18978.641718Ha -20.4593083Ha 1.18E-02 20.8m 2 Ef -18978.649886Ha -20.4674755Ha 2.45E-03 20.9m 3 Ef -18978.649235Ha -20.4668248Ha 1.17E-03 20.9m 4 Ef -18978.649148Ha -20.4667379Ha 8.29E-04 20.9m 5 Ef -18978.649110Ha -20.4667000Ha 5.55E-04 20.9m 6 Ef -18978.649111Ha -20.4667010Ha 9.05E-05 20.9m 7 Ef -18978.649131Ha -20.4667211Ha 3.89E-05 21.0m 8 Ef -18978.649136Ha -20.4667255Ha 1.85E-05 21.0m 9 Ef -18978.649137Ha -20.4667269Ha 1.10E-05 21.0m 10 Ef -18978.649138Ha -20.4667276Ha 6.66E-06 21.0m 11 Ef -18978.649139Ha -20.4667287Ha 2.38E-06 21.0m 12 Ef -18978.649139Ha -20.4667291Ha 1.06E-06 21.1m 13 Ef -18978.649139Ha -20.4667293Ha 6.35E-07 21.1m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16621Ha -4.523eV 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 16.844877 21.199065 17.717121 -0.001110 -0.001060 0.000760 df S 14.908365 23.287268 21.292479 0.000641 0.000744 -0.000398 df Au 15.867240 18.518266 8.750268 0.000027 0.001593 -0.000381 df S 13.018554 18.256032 5.180642 0.000350 -0.000734 0.000746 df Au 18.005754 24.324018 13.264071 -0.000087 0.000054 0.000305 df Au 21.504944 25.673767 16.996251 0.001145 0.003124 0.001194 df Au 14.348608 24.479606 9.446900 -0.001168 0.002409 -0.001457 df Au 14.590766 15.386721 13.226675 0.000298 -0.000123 0.000113 df Au 11.693802 17.784902 16.933698 -0.003122 -0.001098 0.001769 df Au 16.393322 12.134523 9.491169 -0.001838 -0.002552 -0.001454 df Au 23.282014 22.430822 13.303456 -0.000079 0.000710 0.000020 df Au 27.838298 20.517803 14.647836 -0.002767 -0.000615 0.001456 df Au 22.278968 27.223890 11.842083 -0.001422 -0.003897 -0.001303 df Au 26.039884 20.059664 9.534967 0.003116 -0.000089 -0.001552 df Au 13.602198 20.913545 13.210747 -0.000985 -0.000210 -0.000233 df S 9.922831 15.469773 20.431889 -0.000267 -0.000017 -0.000410 df S 28.478378 18.459615 6.024244 -0.000182 0.000295 0.000160 df Au 24.082022 16.917440 13.295637 0.000083 0.000079 -0.000067 df Au 21.855303 19.434117 17.749263 -0.000375 0.001705 0.000337 df S 24.644104 20.089423 21.300789 -0.000112 -0.001123 -0.000588 df Au 20.118079 21.708033 8.782929 0.001362 -0.001067 -0.000584 df S 21.344700 24.324437 5.226813 -0.001233 0.001442 0.000748 df Au 23.467568 13.215927 17.010586 0.001982 -0.002057 0.001222 df S 21.152259 31.337991 10.270252 -0.000122 0.000153 -0.000191 df S 20.391491 28.423084 20.462901 0.000064 -0.000112 -0.000013 df Au 19.792328 13.318858 13.288750 0.000150 -0.000634 -0.000265 df S 26.349818 12.796799 20.526264 0.000434 0.000062 -0.000144 df Au 24.444953 11.764434 11.856569 -0.002482 0.002910 -0.001323 df S 28.575456 10.674086 10.305060 -0.000141 -0.000342 0.000191 df S 31.594335 18.581239 16.301397 -0.000032 -0.000127 0.000176 df Au 15.855640 10.335360 14.603634 0.001508 0.003141 0.001277 df S 12.304677 8.010026 16.241555 -0.000094 -0.000098 0.000151 df S 13.813759 10.894378 5.934884 0.000328 -0.000087 0.000074 df S 14.553678 27.339085 5.889576 0.000027 0.000544 0.000139 df Au 17.813259 15.977851 17.742643 0.001482 -0.000204 0.000949 df S 17.036337 13.152072 21.246675 -0.000915 0.000003 -0.000583 df Au 20.764427 16.434196 8.800585 -0.001866 -0.000877 -0.000268 df S 22.412435 14.148777 5.201064 0.000533 0.000661 0.000819 df Au 13.020420 25.819877 14.557940 0.002023 -0.001935 0.001045 df Au 9.949986 17.656651 11.774933 0.004160 0.001216 -0.001475 df S 6.964463 14.590416 10.205588 -0.000031 0.000075 0.000233 df S 12.792475 30.063341 16.167429 -0.000047 -0.000318 0.000221 df Au 11.082099 11.756333 18.290218 0.000248 0.000078 -0.000179 df Au 10.384295 12.686739 8.112092 -0.000172 -0.000204 -0.000056 df Au 16.606839 29.252680 18.286627 -0.000179 0.000136 -0.000113 df Au 17.788695 29.351967 8.161761 0.000014 -0.000755 0.000182 df Au 28.970450 15.673575 18.388963 -0.000346 0.000001 -0.000020 df Au 28.568664 14.581910 8.191239 0.000468 0.000040 -0.000167 df Au 21.306945 10.320777 7.176737 0.000929 -0.000420 -0.000387 df S 20.034668 6.420297 8.893392 -0.000606 0.000155 0.000118 df Au 20.862842 7.085576 13.216043 0.000096 0.000152 -0.000097 df Au 19.382732 9.953247 19.241804 -0.000132 -0.000026 -0.000015 df S 21.825027 6.633793 17.544835 0.000011 -0.000054 0.000291 df Au 25.218439 25.169143 7.234490 0.000600 -0.001494 -0.000738 df S 29.195543 26.147679 8.980701 -0.000244 0.000679 0.000645 df Au 28.175939 26.482389 13.294921 -0.000227 0.000194 -0.000072 df Au 26.336289 23.694041 19.316391 0.001106 -0.000032 0.000318 df S 27.979017 27.468303 17.625214 -0.000415 0.000144 -0.000285 df Au 10.285077 21.137956 7.174974 -0.000544 -0.000423 -0.000300 df S 7.548309 24.199848 8.887715 0.000534 0.000273 0.000092 df Au 7.752597 23.195331 13.219790 0.000020 0.000018 0.000011 df Au 10.974532 22.957417 19.246092 -0.000023 -0.000021 0.000052 df S 6.879940 22.566094 17.542316 -0.000060 0.000064 -0.000093 df Au 18.886791 18.873145 13.251302 0.000038 -0.000119 -0.000366 df C 5.094622 15.995757 7.638212 0.000002 -0.000082 0.000055 df C 13.477137 7.462051 6.334922 -0.000167 0.000227 0.000241 df C 6.496374 15.791611 19.957759 -0.000142 0.000400 0.000086 df C 13.340272 5.943777 18.833216 0.000204 -0.000269 -0.000063 df C 5.153045 25.436904 18.450008 0.000146 -0.000142 0.000149 df C 4.326583 23.237688 8.011619 -0.000141 -0.000683 -0.000143 df C 14.591386 20.177405 2.746586 0.000058 0.000043 -0.000262 df C 14.774827 20.795965 23.712562 0.000106 0.000072 0.000108 df C 10.430313 30.243289 18.704552 -0.000403 0.000097 -0.000038 df C 22.376139 31.224260 19.923313 0.000390 0.000225 -0.000041 df C 23.298722 32.249367 7.697364 0.000040 0.000126 0.000086 df C 11.732754 29.332922 6.252394 -0.000348 -0.000121 -0.000143 df C 22.179133 22.014288 2.765071 0.000013 -0.000306 -0.000109 df C 29.881910 29.420855 8.048458 -0.000458 -0.000052 -0.000412 df C 31.310263 27.612010 18.595458 0.000105 -0.000401 0.000264 df C 22.545232 21.408760 23.739267 -0.000340 -0.000159 0.000340 df C 32.884542 20.570273 18.836634 -0.000149 0.000198 -0.000235 df C 27.799655 9.680862 20.018471 0.000274 -0.000217 0.000141 df C 28.280034 8.335153 7.758965 0.000143 0.000264 0.000177 df C 31.615220 19.860392 6.527407 -0.000186 -0.000129 0.000184 df C 19.955512 14.544777 2.773174 -0.000027 0.000203 -0.000526 df C 22.429807 4.089193 7.946820 0.000158 0.000021 -0.000157 df C 20.198030 3.688805 18.406843 0.000075 -0.000134 -0.000244 df C 19.190242 14.328071 23.710726 0.000272 0.000031 0.000203 df H 4.337096 14.456966 6.472078 0.000074 -0.000034 -0.000087 df H 6.246686 17.270285 6.477898 0.000018 0.000037 -0.000067 df H 3.530292 17.038826 8.513011 -0.000013 -0.000037 -0.000000 df H 13.129847 6.964681 8.314405 -0.000009 -0.000048 -0.000024 df H 15.247222 6.586134 5.704606 0.000063 -0.000110 0.000001 df H 11.899812 6.829324 5.146942 0.000046 -0.000057 -0.000062 df H 5.551681 14.382713 21.151172 0.000005 -0.000105 -0.000072 df H 5.985656 15.501077 17.972149 0.000005 -0.000152 0.000019 df H 5.964219 17.708192 20.540934 0.000035 -0.000095 0.000018 df H 14.039012 4.185301 17.985050 -0.000012 0.000037 0.000002 df H 11.693810 5.528981 20.024196 -0.000020 0.000027 0.000044 df H 14.827434 6.843531 19.962690 -0.000074 0.000070 0.000090 df H 5.026684 25.487375 20.519249 -0.000065 0.000091 0.000042 df H 3.253274 25.307344 17.627296 -0.000001 0.000204 -0.000128 df H 6.102484 27.134847 17.756702 0.000075 0.000079 -0.000039 df H 3.911510 21.322975 8.663870 0.000012 0.000106 0.000146 df H 4.166082 23.347003 5.946945 -0.000123 0.000293 0.000047 df H 3.015782 24.585098 8.887807 -0.000056 0.000083 0.000034 df H 13.232454 20.531820 1.220565 -0.000076 0.000074 0.000096 df H 16.180789 19.058851 2.026271 -0.000031 -0.000025 -0.000018 df H 15.268366 21.972576 3.525972 -0.000024 -0.000018 0.000027 df H 16.693043 20.576325 24.465072 -0.000021 -0.000092 -0.000105 df H 14.111731 19.003717 22.915060 -0.000071 0.000006 0.000024 df H 13.497281 21.421457 25.220549 0.000024 0.000004 0.000011 df H 10.438963 28.526318 19.865597 0.000103 0.000034 0.000107 df H 8.578353 30.502697 17.809438 0.000057 -0.000084 -0.000014 df H 10.866637 31.898234 19.875998 0.000062 -0.000012 -0.000024 df H 22.376876 31.768414 17.925832 -0.000115 0.000029 0.000029 df H 24.304517 30.745153 20.512138 -0.000071 -0.000009 0.000030 df H 21.630996 32.772054 21.085689 -0.000086 -0.000004 -0.000051 df H 22.333442 33.650344 6.511343 -0.000073 -0.000096 -0.000100 df H 23.850543 30.608703 6.557369 0.000024 -0.000011 -0.000000 df H 24.971844 33.116397 8.563488 -0.000042 0.000015 -0.000026 df H 10.112633 28.247158 5.551440 0.000052 0.000005 -0.000034 df H 12.008554 31.040374 5.108237 0.000070 0.000073 0.000094 df H 11.422061 29.841390 8.235213 0.000065 0.000055 -0.000018 df H 23.297416 22.983480 1.312344 -0.000000 0.000043 -0.000009 df H 20.401869 21.338175 1.939946 0.000013 0.000081 -0.000055 df H 23.262312 20.433405 3.549612 0.000034 0.000058 0.000009 df H 29.916484 29.509753 5.977905 0.000051 0.000061 0.000043 df H 31.753340 29.899296 8.805472 0.000136 0.000084 -0.000031 df H 28.467984 30.725545 8.799355 0.000117 0.000028 0.000337 df H 32.100003 29.385669 17.862967 0.000076 0.000154 0.000008 df H 32.381139 26.007432 17.856867 0.000032 0.000135 -0.000189 df H 31.371976 27.619009 20.667319 -0.000037 0.000009 -0.000039 df H 21.359164 19.852574 24.421714 0.000089 0.000028 -0.000009 df H 21.366831 22.934136 22.981755 0.000114 0.000124 0.000021 df H 23.722945 22.122859 25.289887 0.000038 0.000130 -0.000088 df H 34.003823 22.064995 17.935853 0.000035 -0.000059 0.000005 df H 34.122925 19.397161 20.017809 0.000067 0.000001 0.000060 df H 31.372903 21.398861 19.988373 -0.000004 -0.000130 0.000097 df H 28.286813 9.392482 18.026819 -0.000042 -0.000013 -0.000027 df H 26.419837 8.250950 20.608362 -0.000060 0.000031 -0.000144 df H 29.500709 9.570865 21.199103 -0.000032 0.000041 0.000002 df H 28.183317 6.463458 8.647475 0.000033 -0.000057 -0.000064 df H 29.976190 8.445310 6.570630 -0.000043 0.000060 -0.000097 df H 26.586060 8.674876 6.612635 -0.000114 -0.000091 -0.000032 df H 31.528455 21.836241 5.905764 0.000149 0.000075 -0.000070 df H 32.979376 18.808658 5.371806 0.000053 0.000002 -0.000058 df H 32.160838 19.790445 8.523155 0.000008 0.000032 -0.000010 df H 20.333396 13.195416 1.244569 -0.000022 -0.000109 0.000132 df H 20.117992 16.481387 2.055349 -0.000020 -0.000017 0.000114 df H 18.063567 14.222882 3.551602 -0.000024 -0.000145 0.000001 df H 22.412629 3.962589 5.877392 0.000010 0.000009 0.000037 df H 21.882219 2.267712 8.773333 0.000083 -0.000019 0.000062 df H 24.309218 4.628729 8.611954 0.000013 -0.000022 0.000117 df H 20.293109 3.484391 20.468689 -0.000129 -0.000087 0.000036 df H 21.212947 2.126829 17.495863 -0.000096 0.000006 -0.000012 df H 18.227679 3.707892 17.787019 -0.000131 0.000064 0.000053 df H 21.081506 14.690855 22.949576 -0.000056 0.000060 -0.000054 df H 19.286611 12.908478 25.219843 -0.000102 0.000031 0.000017 df H 18.362338 16.079005 24.449632 -0.000020 -0.000060 -0.000057 df binding energy -20.8655186Ha -567.77989eV -13093.572kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.5170124Ha Electrostatic = -1.6269307Ha Exchange-correlation = 7.3712915Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3987893Ha ===================== Total DFT-D energy = -18979.0479286Ha Total Energy Binding E Time Iter Ef -18979.047929Ha -20.8655186Ha 21.2m 15 Df binding energy extrapolated to T=0K -20.8655186 Ha -567.77989 eV Evaluating last optimization step: Predicted energy change = -0.364E-04 Ha Actual energy change = -0.577E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.913925 11.218062 9.375497 2 S 7.889167 12.323092 11.267495 3 Au 8.396582 9.799444 4.630442 4 S 6.889122 9.660676 2.741478 5 Au 9.528235 12.871716 7.019044 6 Au 11.379926 13.585972 8.994029 7 Au 7.592956 12.954049 4.999084 8 Au 7.721101 8.142302 6.999255 9 Au 6.188093 9.411365 8.960927 10 Au 8.674973 6.421313 5.022510 11 Au 12.320311 11.869880 7.039886 12 Au 14.731393 10.857554 7.751301 13 Au 11.789522 14.406262 6.266561 14 Au 13.779713 10.615117 5.045687 15 Au 7.197973 11.066972 6.990826 16 S 5.250936 8.186251 10.812090 17 S 15.070109 9.768407 3.187893 18 Au 12.743657 8.952324 7.035748 19 Au 11.565328 10.284092 9.392506 20 S 13.041098 10.630865 11.271892 21 Au 10.646029 11.487396 4.647726 22 S 11.295129 12.871938 2.765911 23 Au 12.418502 6.993568 9.001614 24 S 11.193293 16.583350 5.434783 25 S 10.790712 15.040849 10.828501 26 Au 10.473649 7.048036 7.032103 27 S 13.943723 6.771774 10.862031 28 Au 12.935712 6.225470 6.274226 29 S 15.121480 5.648483 5.453203 30 S 16.719002 9.832768 8.626328 31 Au 8.390443 5.469237 7.727910 32 S 6.511355 4.238723 8.594661 33 S 7.309926 5.765056 3.140605 34 S 7.701475 14.467221 3.116630 35 Au 9.426371 8.455115 9.389002 36 S 9.015241 6.959777 11.243256 37 Au 10.988061 8.696602 4.657069 38 S 11.860150 7.487210 2.752285 39 Au 6.890109 13.663290 7.703730 40 Au 5.265306 9.343498 6.231026 41 S 3.685435 7.720916 5.400565 42 S 6.769486 15.908835 8.555435 43 Au 5.864394 6.221184 9.678766 44 Au 5.495132 6.713533 4.292734 45 Au 8.787961 15.479852 9.676867 46 Au 9.413372 15.532392 4.319018 47 Au 15.330502 8.294099 9.731020 48 Au 15.117886 7.716414 4.334617 49 Au 11.275150 5.461520 3.797765 50 S 10.601890 3.397475 4.706181 51 Au 11.040140 3.749525 6.993629 52 Au 10.256900 5.267031 10.182324 53 S 11.549307 3.510452 9.284327 54 Au 13.345023 13.318937 3.828327 55 S 15.449616 13.836756 4.752382 56 Au 14.910065 14.013877 7.035369 57 Au 13.936564 12.538346 10.221794 58 S 14.805858 14.535600 9.326862 59 Au 5.442628 11.185725 3.796833 60 S 3.994393 12.806008 4.703176 61 Au 4.102498 12.274441 6.995612 62 Au 5.807472 12.148542 10.184593 63 S 3.640708 11.941463 9.282994 64 Au 9.994460 9.987238 7.012287 65 C 2.695958 8.464590 4.041968 66 C 7.131794 3.948747 3.352296 67 C 3.437733 8.356561 10.561191 68 C 7.059368 3.145312 9.966109 69 C 2.726874 13.460630 9.763324 70 C 2.289529 12.296855 4.239566 71 C 7.721429 10.677423 1.453430 72 C 7.818502 11.004751 12.548148 73 C 5.519484 16.004059 9.898022 74 C 11.840943 16.523167 10.542963 75 C 12.329152 17.065630 4.073270 76 C 6.208706 15.522314 3.308624 77 C 11.736692 11.649460 1.463213 78 C 15.812826 15.568846 4.259061 79 C 16.568678 14.611647 9.840293 80 C 11.930423 11.329028 12.562279 81 C 17.401750 10.885320 9.967917 82 C 14.710944 5.122892 10.593319 83 C 14.965149 4.410773 4.105868 84 C 16.730054 10.509667 3.454155 85 C 10.560002 7.696764 1.467501 86 C 11.869343 2.163908 4.205276 87 C 10.688337 1.952031 9.740482 88 C 10.155039 7.582088 12.547176 89 H 2.295092 7.650297 3.424876 90 H 3.305604 9.139041 3.427956 91 H 1.868150 9.016558 4.504892 92 H 6.948016 3.685550 4.399793 93 H 8.068482 3.485232 3.018747 94 H 6.297109 3.613922 2.723644 95 H 2.937823 7.611004 11.192718 96 H 3.167473 8.202817 9.510451 97 H 3.156129 9.370771 10.869794 98 H 7.429125 2.214766 9.517278 99 H 6.188098 2.925811 10.596348 100 H 7.846340 3.621441 10.563800 101 H 2.660006 13.487338 10.858319 102 H 1.721558 13.392070 9.327963 103 H 3.229295 14.359142 9.396442 104 H 2.069882 11.283632 4.584722 105 H 2.204596 12.354702 3.146988 106 H 1.595883 13.009873 4.703225 107 H 7.002313 10.864971 0.645895 108 H 8.562505 10.085510 1.072257 109 H 8.079672 11.627387 1.865864 110 H 8.833578 10.888522 12.946358 111 H 7.467606 10.056334 12.126128 112 H 7.142453 11.335747 13.346140 113 H 5.524061 15.095477 10.512421 114 H 4.539469 16.141332 9.424349 115 H 5.750377 16.879819 10.517925 116 H 11.841333 16.811121 9.485942 117 H 12.861397 16.269634 10.854556 118 H 11.446630 17.342224 11.158066 119 H 11.818348 17.806995 3.445654 120 H 12.621164 16.197428 3.470010 121 H 13.214531 17.524442 4.531603 122 H 5.351375 14.947752 2.937696 123 H 6.354653 16.425859 2.703163 124 H 6.044294 15.791383 4.357887 125 H 12.328462 12.162334 0.694462 126 H 10.796204 11.291676 1.026575 127 H 12.309886 10.812892 1.878374 128 H 15.831121 15.615889 3.163371 129 H 16.803144 15.822026 4.659655 130 H 15.064608 16.259258 4.656418 131 H 16.986590 15.550226 9.452675 132 H 17.135361 13.762540 9.449447 133 H 16.601335 14.615350 10.936674 134 H 11.302783 10.505530 12.923415 135 H 11.306840 12.136222 12.161421 136 H 12.553642 11.706913 13.382832 137 H 17.994048 11.676293 9.491245 138 H 18.057074 10.264535 10.592968 139 H 16.601825 11.323790 10.577391 140 H 14.968737 4.970287 9.539382 141 H 13.980775 4.366215 10.905475 142 H 15.611103 5.064684 11.218082 143 H 14.913969 3.420315 4.576047 144 H 15.862717 4.469066 3.477028 145 H 14.068737 4.590546 3.499256 146 H 16.684140 11.555241 3.125196 147 H 17.451934 9.953113 2.842637 148 H 17.018783 10.472653 4.510260 149 H 10.759970 6.982713 0.658597 150 H 10.645983 8.721574 1.087644 151 H 9.558828 7.526425 1.879427 152 H 11.860252 2.096912 3.110182 153 H 11.579572 1.200021 4.642648 154 H 12.863884 2.449418 4.557250 155 H 10.738651 1.843861 10.831564 156 H 11.225408 1.125469 9.258412 157 H 9.645672 1.962132 9.412485 158 H 11.155853 7.774066 12.144393 159 H 10.206035 6.830872 13.345766 160 H 9.716931 8.508643 12.938188 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.485E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.362770 Norm of Displacement of Cartesian Coordinates: 0.245923 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 49 -18979.0479286 -0.0000577 0.000437 0.064007 Step 49 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.577428E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.436623E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.640069E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.648314Ha -20.4659042Ha 1.52E-02 21.3m 1 Ef -18978.641872Ha -20.4594623Ha 1.18E-02 21.3m 2 Ef -18978.650049Ha -20.4676391Ha 2.45E-03 21.3m 3 Ef -18978.649396Ha -20.4669858Ha 1.17E-03 21.3m 4 Ef -18978.649308Ha -20.4668980Ha 8.23E-04 21.3m 5 Ef -18978.649270Ha -20.4668600Ha 5.45E-04 21.4m 6 Ef -18978.649272Ha -20.4668621Ha 9.06E-05 21.4m 7 Ef -18978.649292Ha -20.4668821Ha 3.90E-05 21.4m 8 Ef -18978.649297Ha -20.4668865Ha 1.85E-05 21.4m 9 Ef -18978.649298Ha -20.4668879Ha 1.10E-05 21.4m 10 Ef -18978.649299Ha -20.4668887Ha 6.64E-06 21.5m 11 Ef -18978.649300Ha -20.4668897Ha 2.38E-06 21.5m 12 Ef -18978.649300Ha -20.4668901Ha 1.07E-06 21.5m 13 Ef -18978.649300Ha -20.4668903Ha 6.40E-07 21.5m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16631Ha -4.526eV Energy of Lowest Unoccupied Molecular Orbital: -0.11440Ha -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 16.845491 21.204270 17.712428 -0.001162 -0.000995 0.000764 df S 14.907676 23.290107 21.289010 0.000607 0.000756 -0.000350 df Au 15.862978 18.520406 8.748765 -0.000038 0.001625 -0.000376 df S 13.012161 18.264855 5.180048 0.000239 -0.000861 0.000794 df Au 18.005496 24.329587 13.261077 -0.000113 0.000017 0.000315 df Au 21.509152 25.673949 16.991130 0.001343 0.002933 0.000922 df Au 14.347094 24.497396 9.446308 -0.001144 0.002442 -0.001383 df Au 14.586741 15.391202 13.223537 0.000256 -0.000058 0.000145 df Au 11.694779 17.798242 16.928362 -0.003158 -0.000824 0.001567 df Au 16.391167 12.133271 9.492110 -0.001747 -0.002611 -0.001396 df Au 23.280467 22.434185 13.297775 -0.000281 0.000950 -0.000034 df Au 27.835454 20.512075 14.648933 -0.002642 -0.000789 0.001438 df Au 22.283502 27.229497 11.841479 -0.001315 -0.003905 -0.001316 df Au 26.041789 20.058454 9.537473 0.002990 -0.000006 -0.001310 df Au 13.601172 20.925320 13.203873 -0.001101 -0.000318 -0.000317 df S 9.941553 15.472888 20.432844 -0.000224 -0.000229 -0.000281 df S 28.482930 18.455942 6.026550 0.000146 0.000491 0.000052 df Au 24.079008 16.915364 13.292746 0.000094 0.000105 -0.000081 df Au 21.855215 19.431163 17.743850 -0.000339 0.001655 0.000279 df S 24.647220 20.094454 21.293934 -0.000054 -0.001157 -0.000336 df Au 20.112598 21.712011 8.779194 0.001399 -0.001006 -0.000634 df S 21.344185 24.328249 5.225425 -0.001132 0.001462 0.000681 df Au 23.466678 13.214191 17.009097 0.001881 -0.002160 0.001051 df S 21.158079 31.342873 10.267661 -0.000299 0.000022 -0.000350 df S 20.385254 28.419313 20.462993 -0.000022 0.000044 0.000159 df Au 19.790856 13.319207 13.287927 0.000204 -0.000734 -0.000261 df S 26.338494 12.802445 20.537492 0.000535 0.000357 -0.000006 df Au 24.442300 11.759461 11.859201 -0.002412 0.002898 -0.001291 df S 28.569653 10.665967 10.305999 -0.000264 -0.000570 0.000162 df S 31.588213 18.578806 16.312703 -0.000032 0.000020 0.000275 df Au 15.852640 10.339038 14.603202 0.001516 0.003152 0.001273 df S 12.307054 8.007714 16.244144 -0.000005 -0.000198 0.000044 df S 13.809443 10.897907 5.933761 0.000276 -0.000363 0.000019 df S 14.553923 27.356702 5.889515 0.000026 0.000504 0.000149 df Au 17.805237 15.981121 17.740854 0.001355 -0.000267 0.001039 df S 17.042342 13.149584 21.242451 -0.001049 -0.000005 -0.000720 df Au 20.763998 16.438481 8.798899 -0.001738 -0.000901 -0.000260 df S 22.409680 14.147200 5.202268 0.000551 0.000641 0.000787 df Au 13.020273 25.831575 14.556671 0.001965 -0.001881 0.001050 df Au 9.949413 17.669964 11.770904 0.004241 0.001216 -0.001441 df S 6.962715 14.605295 10.202916 -0.000243 0.000341 0.000186 df S 12.787371 30.073177 16.170026 -0.000196 -0.000195 0.000183 df Au 11.093093 11.757645 18.294961 0.000141 0.000234 0.000065 df Au 10.384832 12.694553 8.114369 -0.000005 -0.000292 -0.000122 df Au 16.601716 29.254852 18.290582 0.000043 0.000123 0.000038 df Au 17.792360 29.364934 8.161010 0.000133 -0.000617 0.000310 df Au 28.960996 15.673983 18.400335 -0.000517 -0.000138 0.000061 df Au 28.565898 14.574889 8.190876 0.000467 0.000000 -0.000209 df Au 21.298129 10.322134 7.180426 0.000799 -0.000402 -0.000285 df S 20.026718 6.417773 8.888047 -0.000527 0.000071 -0.000015 df Au 20.858453 7.081488 13.211700 0.000084 0.000239 -0.000013 df Au 19.387261 9.950929 19.232822 0.000020 -0.000108 -0.000125 df S 21.828312 6.630377 17.538850 -0.000057 -0.000092 0.000398 df Au 25.212810 25.170258 7.244394 0.000621 -0.001335 -0.000533 df S 29.195140 26.137621 8.979520 -0.000412 0.000512 0.000530 df Au 28.192860 26.484346 13.296797 -0.000117 0.000176 -0.000234 df Au 26.334762 23.700137 19.303963 0.001159 0.000057 0.000109 df S 27.985639 27.477709 17.626146 -0.000313 0.000277 0.000017 df Au 10.282639 21.153359 7.171187 -0.000654 -0.000382 -0.000257 df S 7.540522 24.211514 8.882046 0.000554 0.000429 -0.000144 df Au 7.747896 23.191849 13.212847 0.000016 -0.000113 0.000062 df Au 10.975044 22.964061 19.237854 -0.000142 0.000023 -0.000094 df S 6.881855 22.557578 17.537734 -0.000126 0.000191 0.000179 df Au 18.884645 18.875565 13.247674 0.000112 -0.000146 -0.000410 df C 5.097254 16.000621 7.628407 0.000070 -0.000293 0.000229 df C 13.469914 7.467312 6.330695 -0.000358 0.000606 0.000194 df C 6.513451 15.787907 19.968512 -0.000019 0.000250 0.000188 df C 13.346216 5.946589 18.838216 0.000149 -0.000106 -0.000138 df C 5.138466 25.416166 18.447622 0.000243 -0.000363 -0.000018 df C 4.323773 23.234493 8.004481 0.000023 -0.000829 -0.000105 df C 14.595551 20.181248 2.747949 -0.000003 0.000175 -0.000262 df C 14.774021 20.794278 23.704632 0.000236 0.000002 -0.000067 df C 10.422649 30.240226 18.704403 -0.000056 0.000054 -0.000025 df C 22.366414 31.221785 19.922626 0.000112 0.000083 0.000095 df C 23.307011 32.251316 7.695982 -0.000210 0.000244 0.000021 df C 11.737144 29.355826 6.254331 -0.000113 0.000081 -0.000143 df C 22.184098 22.013533 2.769816 -0.000024 -0.000289 -0.000066 df C 29.890296 29.408085 8.041746 -0.000719 -0.000099 -0.000607 df C 31.310727 27.607268 18.615050 -0.000209 -0.000452 -0.000065 df C 22.546001 21.412696 23.729784 -0.000301 -0.000206 0.000082 df C 32.876299 20.569062 18.846802 -0.000118 -0.000120 -0.000219 df C 27.790249 9.685077 20.038297 0.000263 -0.000329 0.000167 df C 28.272620 8.328528 7.760722 0.000160 0.000506 0.000431 df C 31.620453 19.849802 6.532427 -0.000331 -0.000500 0.000006 df C 19.952689 14.545018 2.774726 0.000015 0.000058 -0.000552 df C 22.424127 4.091702 7.935963 0.000115 0.000048 -0.000128 df C 20.204884 3.685519 18.406256 0.000116 -0.000131 -0.000349 df C 19.205818 14.319383 23.702138 0.000334 0.000163 0.000131 df H 4.358249 14.457972 6.455753 0.000121 -0.000023 -0.000099 df H 6.246030 17.284966 6.475504 -0.000003 0.000088 -0.000077 df H 3.520062 17.031882 8.494774 -0.000026 0.000028 -0.000009 df H 13.121458 6.967518 8.309485 0.000077 -0.000089 0.000009 df H 15.240663 6.590379 5.702760 0.000107 -0.000160 0.000028 df H 11.894965 6.834408 5.139686 0.000105 -0.000106 -0.000114 df H 5.573254 14.378326 21.164588 -0.000019 -0.000114 -0.000116 df H 5.997735 15.495861 17.984264 -0.000040 -0.000116 -0.000002 df H 5.979310 17.704548 20.550279 0.000026 -0.000042 -0.000049 df H 14.025991 4.178092 17.995058 -0.000004 -0.000025 0.000022 df H 11.705908 5.550736 20.043719 -0.000044 0.000020 0.000057 df H 14.848207 6.841373 19.952027 -0.000049 0.000061 0.000095 df H 5.052270 25.488544 20.518072 0.000043 0.000151 0.000053 df H 3.223989 25.249428 17.666417 -0.000154 0.000119 -0.000159 df H 6.049812 27.119866 17.717672 0.000097 0.000103 0.000047 df H 3.918309 21.316053 8.651920 -0.000018 0.000093 0.000145 df H 4.161050 23.349075 5.940212 -0.000169 0.000353 0.000050 df H 3.004897 24.572017 8.884019 -0.000104 0.000080 0.000009 df H 13.244144 20.532757 1.214504 -0.000033 0.000017 0.000018 df H 16.187258 19.060032 2.036651 0.000004 -0.000034 -0.000026 df H 15.271798 21.976812 3.527016 0.000038 -0.000039 0.000051 df H 16.692841 20.571184 24.454929 0.000010 -0.000067 -0.000038 df H 14.106207 19.004008 22.906387 -0.000167 -0.000008 0.000067 df H 13.499433 21.419373 25.215682 -0.000017 0.000007 0.000069 df H 10.442767 28.526149 19.869589 0.000041 0.000019 0.000073 df H 8.568382 30.480410 17.807785 -0.000014 -0.000096 0.000006 df H 10.841820 31.902734 19.871421 -0.000006 0.000052 -0.000080 df H 22.368191 31.765043 17.924651 -0.000041 0.000061 -0.000018 df H 24.295930 30.744990 20.510372 -0.000001 -0.000029 -0.000053 df H 21.620591 32.770936 21.082839 -0.000095 0.000050 -0.000102 df H 22.345478 33.654603 6.509971 -0.000054 -0.000111 -0.000064 df H 23.857472 30.609451 6.556974 0.000104 -0.000035 0.000053 df H 24.982542 33.113159 8.563019 0.000037 -0.000034 -0.000028 df H 10.114767 28.273448 5.552676 -0.000007 -0.000020 -0.000010 df H 12.014904 31.063687 5.111380 0.000038 0.000046 0.000057 df H 11.426108 29.861472 8.237783 -0.000003 -0.000041 -0.000015 df H 23.305393 22.980204 1.317724 0.000037 0.000047 0.000015 df H 20.408550 21.334813 1.943018 0.000003 0.000032 -0.000022 df H 23.265899 20.434021 3.558949 0.000025 0.000033 -0.000027 df H 29.877951 29.504615 5.971402 0.000216 0.000015 0.000045 df H 31.784645 29.862312 8.755505 0.000220 0.000097 0.000049 df H 28.509268 30.723998 8.833904 0.000110 0.000079 0.000473 df H 32.104920 29.396532 17.926974 0.000205 0.000246 0.000126 df H 32.388474 26.017995 17.853334 0.000059 0.000085 -0.000064 df H 31.361184 27.571205 20.686983 -0.000048 -0.000010 -0.000038 df H 21.365068 19.854173 24.416445 0.000108 -0.000006 0.000043 df H 21.362524 22.933260 22.970451 0.000110 0.000164 0.000052 df H 23.721215 22.133390 25.279554 0.000022 0.000132 -0.000017 df H 33.989075 22.068684 17.945877 0.000001 0.000027 0.000015 df H 34.120055 19.399118 20.025135 0.000087 0.000028 0.000013 df H 31.364051 21.394396 20.000283 -0.000023 -0.000033 0.000054 df H 28.285585 9.395375 18.048773 -0.000003 -0.000014 -0.000031 df H 26.407434 8.256102 20.622854 -0.000043 0.000056 -0.000188 df H 29.486648 9.575588 21.225782 -0.000015 0.000033 -0.000026 df H 28.188650 6.454649 8.646179 0.000078 -0.000138 -0.000114 df H 29.962565 8.446030 6.563924 -0.000054 0.000043 -0.000111 df H 26.572209 8.661888 6.621716 -0.000125 -0.000111 -0.000047 df H 31.536896 21.828209 5.917372 0.000157 0.000175 0.000006 df H 32.983823 18.800263 5.374246 0.000019 0.000056 -0.000054 df H 32.166008 19.776076 8.528182 -0.000010 0.000136 0.000015 df H 20.326284 13.193238 1.247288 -0.000019 -0.000079 0.000121 df H 20.119200 16.480578 2.054716 -0.000040 0.000010 0.000132 df H 18.060272 14.229893 3.554944 -0.000060 -0.000070 0.000029 df H 22.424085 3.986069 5.865427 0.000019 0.000056 0.000011 df H 21.866334 2.263280 8.739809 0.000081 -0.000027 0.000037 df H 24.298916 4.621257 8.621329 -0.000023 -0.000028 0.000105 df H 20.303703 3.483689 20.468253 -0.000117 -0.000089 0.000052 df H 21.220767 2.123994 17.495929 -0.000057 0.000062 0.000028 df H 18.233181 3.701866 17.790301 -0.000163 0.000074 0.000106 df H 21.088650 14.703506 22.930207 -0.000007 0.000001 -0.000018 df H 19.328679 12.883537 25.194188 -0.000041 -0.000091 0.000088 df H 18.369744 16.055288 24.467602 -0.000058 -0.000006 -0.000030 df binding energy -20.8655898Ha -567.78183eV -13093.617kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.5070763Ha Electrostatic = -1.6369815Ha Exchange-correlation = 7.3712452Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3986995Ha ===================== Total DFT-D energy = -18979.0479999Ha Total Energy Binding E Time Iter Ef -18979.048000Ha -20.8655898Ha 21.6m 15 Df binding energy extrapolated to T=0K -20.8655898 Ha -567.78183 eV Evaluating last optimization step: Predicted energy change = -0.485E-04 Ha Actual energy change = -0.712E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.914250 11.220817 9.373013 2 S 7.888802 12.324594 11.265659 3 Au 8.394326 9.800577 4.629647 4 S 6.885739 9.665345 2.741163 5 Au 9.528098 12.874663 7.017460 6 Au 11.382153 13.586069 8.991319 7 Au 7.592155 12.963464 4.998771 8 Au 7.718971 8.144673 6.997595 9 Au 6.188610 9.418424 8.958103 10 Au 8.673832 6.420650 5.023008 11 Au 12.319492 11.871660 7.036880 12 Au 14.729888 10.854522 7.751881 13 Au 11.791921 14.409230 6.266241 14 Au 13.780721 10.614477 5.047013 15 Au 7.197430 11.073202 6.987189 16 S 5.260843 8.187900 10.812595 17 S 15.072518 9.766464 3.189113 18 Au 12.742062 8.951225 7.034218 19 Au 11.565282 10.282529 9.389641 20 S 13.042747 10.633527 11.268265 21 Au 10.643129 11.489501 4.645749 22 S 11.294856 12.873955 2.765176 23 Au 12.418031 6.992649 9.000826 24 S 11.196373 16.585934 5.433412 25 S 10.787412 15.038853 10.828550 26 Au 10.472870 7.048221 7.031668 27 S 13.937731 6.774762 10.867973 28 Au 12.934308 6.222839 6.275619 29 S 15.118409 5.644187 5.453700 30 S 16.715763 9.831481 8.632310 31 Au 8.388856 5.471183 7.727681 32 S 6.512612 4.237500 8.596031 33 S 7.307642 5.766924 3.140011 34 S 7.701605 14.476543 3.116597 35 Au 9.422126 8.456845 9.388056 36 S 9.018419 6.958460 11.241021 37 Au 10.987835 8.698869 4.656177 38 S 11.858692 7.486376 2.752922 39 Au 6.890032 13.669481 7.703058 40 Au 5.265002 9.350542 6.228894 41 S 3.684510 7.728789 5.399151 42 S 6.766785 15.914040 8.556809 43 Au 5.870212 6.221878 9.681277 44 Au 5.495416 6.717668 4.293939 45 Au 8.785250 15.481001 9.678959 46 Au 9.415311 15.539254 4.318620 47 Au 15.325499 8.294315 9.737038 48 Au 15.116422 7.712699 4.334425 49 Au 11.270484 5.462238 3.799718 50 S 10.597683 3.396139 4.703352 51 Au 11.037818 3.747362 6.991331 52 Au 10.259297 5.265805 10.177571 53 S 11.551046 3.508645 9.281160 54 Au 13.342044 13.319527 3.833568 55 S 15.449403 13.831433 4.751757 56 Au 14.919019 14.014912 7.036362 57 Au 13.935756 12.541572 10.215217 58 S 14.809362 14.540578 9.327355 59 Au 5.441338 11.193876 3.794829 60 S 3.990272 12.812181 4.700176 61 Au 4.100010 12.272598 6.991938 62 Au 5.807743 12.152058 10.180234 63 S 3.641721 11.936956 9.280569 64 Au 9.993324 9.988519 7.010367 65 C 2.697350 8.467164 4.036779 66 C 7.127971 3.951531 3.350060 67 C 3.446770 8.354601 10.566881 68 C 7.062513 3.146800 9.968754 69 C 2.719159 13.449656 9.762061 70 C 2.288042 12.295164 4.235789 71 C 7.723633 10.679457 1.454152 72 C 7.818075 11.003858 12.543951 73 C 5.515428 16.002439 9.897944 74 C 11.835796 16.521857 10.542600 75 C 12.333539 17.066661 4.072538 76 C 6.211029 15.534434 3.309650 77 C 11.739319 11.649060 1.465724 78 C 15.817263 15.562089 4.255509 79 C 16.568923 14.609137 9.850660 80 C 11.930830 11.331111 12.557261 81 C 17.397388 10.884679 9.973298 82 C 14.705966 5.125122 10.603810 83 C 14.961226 4.407267 4.106797 84 C 16.732823 10.504063 3.456811 85 C 10.558508 7.696892 1.468322 86 C 11.866337 2.165236 4.199531 87 C 10.691964 1.950293 9.740171 88 C 10.163281 7.577491 12.542632 89 H 2.306286 7.650829 3.416238 90 H 3.305257 9.146810 3.426689 91 H 1.862737 9.012884 4.495241 92 H 6.943577 3.687052 4.397190 93 H 8.065012 3.487478 3.017771 94 H 6.294544 3.616613 2.719804 95 H 2.949239 7.608683 11.199818 96 H 3.173865 8.200056 9.516863 97 H 3.164115 9.368843 10.874739 98 H 7.422235 2.210951 9.522574 99 H 6.194500 2.937323 10.606679 100 H 7.857333 3.620299 10.558158 101 H 2.673546 13.487957 10.857696 102 H 1.706062 13.361422 9.348665 103 H 3.201423 14.351215 9.375788 104 H 2.073480 11.279969 4.578399 105 H 2.201933 12.355798 3.143425 106 H 1.590123 13.002952 4.701220 107 H 7.008499 10.865467 0.642688 108 H 8.565928 10.086135 1.077749 109 H 8.081487 11.629628 1.866416 110 H 8.833471 10.885802 12.940991 111 H 7.464683 10.056488 12.121538 112 H 7.143593 11.334644 13.343565 113 H 5.526074 15.095388 10.514534 114 H 4.534193 16.129538 9.423474 115 H 5.737244 16.882200 10.515503 116 H 11.836737 16.809337 9.485317 117 H 12.856853 16.269548 10.853621 118 H 11.441124 17.341632 11.156558 119 H 11.824718 17.809249 3.444928 120 H 12.624830 16.197824 3.469801 121 H 13.220192 17.522729 4.531354 122 H 5.352504 14.961664 2.938350 123 H 6.358013 16.438195 2.704826 124 H 6.046436 15.802010 4.359247 125 H 12.332683 12.160600 0.697310 126 H 10.799740 11.289897 1.028201 127 H 12.311784 10.813218 1.883315 128 H 15.810731 15.613170 3.159930 129 H 16.819710 15.802455 4.633214 130 H 15.086455 16.258440 4.674701 131 H 16.989192 15.555975 9.486546 132 H 17.139242 13.768130 9.447577 133 H 16.595624 14.590053 10.947080 134 H 11.305907 10.506376 12.920626 135 H 11.304561 12.135759 12.155439 136 H 12.552726 11.712485 13.377364 137 H 17.986244 11.678245 9.496549 138 H 18.055556 10.265571 10.596845 139 H 16.597141 11.321427 10.583694 140 H 14.968087 4.971819 9.550999 141 H 13.974212 4.368941 10.913144 142 H 15.603662 5.067183 11.232200 143 H 14.916791 3.415653 4.575361 144 H 15.855507 4.469447 3.473479 145 H 14.061407 4.583674 3.504061 146 H 16.688606 11.550991 3.131338 147 H 17.454287 9.948671 2.843929 148 H 17.021519 10.465049 4.512920 149 H 10.756206 6.981561 0.660036 150 H 10.646622 8.721147 1.087309 151 H 9.557084 7.530135 1.881195 152 H 11.866315 2.109337 3.103850 153 H 11.571166 1.197676 4.624908 154 H 12.858432 2.445464 4.562211 155 H 10.744257 1.843489 10.831333 156 H 11.229546 1.123969 9.258447 157 H 9.648584 1.958943 9.414222 158 H 11.159633 7.780761 12.134143 159 H 10.228296 6.817674 13.332190 160 H 9.720850 8.496092 12.947697 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.371E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.279864 Norm of Displacement of Cartesian Coordinates: 0.174425 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 50 -18979.0479999 -0.0000712 0.000510 0.040663 Step 50 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.712269E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.510081E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.406627E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.648924Ha -20.4665137Ha 1.51E-02 21.7m 1 Ef -18978.641946Ha -20.4595363Ha 1.18E-02 21.7m 2 Ef -18978.650111Ha -20.4677008Ha 2.44E-03 21.7m 3 Ef -18978.649464Ha -20.4670542Ha 1.17E-03 21.8m 4 Ef -18978.649376Ha -20.4669664Ha 8.23E-04 21.8m 5 Ef -18978.649339Ha -20.4669291Ha 5.51E-04 21.8m 6 Ef -18978.649340Ha -20.4669301Ha 9.05E-05 21.8m 7 Ef -18978.649360Ha -20.4669504Ha 3.87E-05 21.8m 8 Ef -18978.649365Ha -20.4669546Ha 1.81E-05 21.9m 9 Ef -18978.649366Ha -20.4669559Ha 1.09E-05 21.9m 10 Ef -18978.649367Ha -20.4669568Ha 6.37E-06 21.9m 11 Ef -18978.649368Ha -20.4669580Ha 2.20E-06 21.9m 12 Ef -18978.649368Ha -20.4669585Ha 9.49E-07 21.9m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16638Ha -4.527eV Energy of Lowest Unoccupied Molecular Orbital: -0.11445Ha -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 16.845506 21.206835 17.709018 -0.001141 -0.000984 0.000681 df S 14.906067 23.290237 21.287358 0.000513 0.000696 -0.000248 df Au 15.861707 18.522040 8.746629 -0.000075 0.001646 -0.000357 df S 13.009016 18.272452 5.177857 0.000196 -0.000880 0.000675 df Au 18.005622 24.332537 13.259789 -0.000130 -0.000022 0.000308 df Au 21.512057 25.674533 16.988664 0.001490 0.002853 0.000815 df Au 14.346544 24.507737 9.446540 -0.001156 0.002471 -0.001276 df Au 14.583584 15.394380 13.221362 0.000172 0.000026 0.000174 df Au 11.693484 17.806169 16.924601 -0.003179 -0.000667 0.001389 df Au 16.389220 12.132787 9.492683 -0.001718 -0.002616 -0.001344 df Au 23.279102 22.435992 13.294397 -0.000379 0.001053 -0.000152 df Au 27.833761 20.508551 14.647290 -0.002608 -0.000887 0.001358 df Au 22.285831 27.232781 11.840924 -0.001258 -0.003903 -0.001382 df Au 26.041665 20.058102 9.539070 0.002875 0.000078 -0.001095 df Au 13.600894 20.931909 13.199701 -0.001124 -0.000351 -0.000348 df S 9.950715 15.476596 20.434507 -0.000241 -0.000351 -0.000166 df S 28.483425 18.452158 6.027513 0.000458 0.000525 0.000007 df Au 24.076701 16.913415 13.291441 0.000078 0.000104 -0.000117 df Au 21.853772 19.427539 17.741479 -0.000377 0.001612 0.000274 df S 24.647145 20.097196 21.291122 -0.000024 -0.001069 -0.000115 df Au 20.110723 21.714714 8.777484 0.001425 -0.000980 -0.000597 df S 21.348231 24.331245 5.225772 -0.001007 0.001380 0.000534 df Au 23.466383 13.211810 17.008727 0.001828 -0.002271 0.000992 df S 21.163698 31.347150 10.267756 -0.000388 -0.000001 -0.000404 df S 20.380064 28.417213 20.462957 -0.000050 0.000205 0.000237 df Au 19.789134 13.319626 13.288356 0.000270 -0.000786 -0.000214 df S 26.331663 12.806599 20.544672 0.000583 0.000387 0.000096 df Au 24.439026 11.755868 11.861405 -0.002363 0.002913 -0.001267 df S 28.563451 10.660404 10.305088 -0.000308 -0.000585 0.000083 df S 31.585209 18.578479 16.318038 -0.000003 0.000124 0.000303 df Au 15.849874 10.340363 14.602369 0.001516 0.003103 0.001268 df S 12.309048 8.006685 16.249969 0.000083 -0.000296 -0.000005 df S 13.806878 10.901433 5.931381 0.000103 -0.000563 0.000026 df S 14.556136 27.366711 5.890016 -0.000067 0.000459 0.000081 df Au 17.798520 15.982678 17.739001 0.001297 -0.000263 0.001045 df S 17.046076 13.146998 21.239622 -0.001080 -0.000042 -0.000757 df Au 20.765737 16.441823 8.797393 -0.001647 -0.000868 -0.000281 df S 22.410676 14.146697 5.202200 0.000598 0.000628 0.000661 df Au 13.019375 25.838331 14.553745 0.001908 -0.001871 0.001020 df Au 9.949371 17.676783 11.768830 0.004333 0.001175 -0.001395 df S 6.962351 14.612779 10.201328 -0.000318 0.000445 0.000090 df S 12.782838 30.078433 16.170810 -0.000312 -0.000098 0.000154 df Au 11.098822 11.759523 18.300366 0.000068 0.000326 0.000216 df Au 10.387118 12.701029 8.116030 0.000157 -0.000243 -0.000109 df Au 16.597246 29.255852 18.292713 0.000185 0.000096 0.000147 df Au 17.797687 29.373157 8.160466 0.000239 -0.000515 0.000407 df Au 28.955885 15.675456 18.406509 -0.000583 -0.000162 0.000078 df Au 28.556686 14.569994 8.191026 0.000272 -0.000019 -0.000151 df Au 21.293913 10.323066 7.180643 0.000685 -0.000380 -0.000236 df S 20.024740 6.415467 8.882211 -0.000428 0.000027 -0.000072 df Au 20.857311 7.076781 13.206458 0.000095 0.000239 0.000029 df Au 19.391010 9.950045 19.225877 0.000129 -0.000151 -0.000168 df S 21.830129 6.628529 17.532675 -0.000108 -0.000092 0.000409 df Au 25.212360 25.173021 7.254171 0.000609 -0.001203 -0.000307 df S 29.200037 26.133614 8.977835 -0.000484 0.000390 0.000356 df Au 28.206573 26.484075 13.297094 -0.000057 0.000139 -0.000289 df Au 26.331268 23.701714 19.295999 0.001072 0.000043 -0.000015 df S 27.990385 27.479834 17.626135 -0.000188 0.000336 0.000192 df Au 10.281563 21.162481 7.171130 -0.000725 -0.000372 -0.000174 df S 7.533900 24.217209 8.880076 0.000460 0.000485 -0.000327 df Au 7.741029 23.191300 13.210725 0.000018 -0.000199 0.000091 df Au 10.974809 22.971845 19.231968 -0.000180 0.000130 -0.000222 df S 6.881201 22.556032 17.537790 -0.000133 0.000212 0.000392 df Au 18.883352 18.876805 13.245401 0.000157 -0.000152 -0.000399 df C 5.096160 16.003326 7.625432 0.000087 -0.000360 0.000269 df C 13.469220 7.470553 6.320559 -0.000344 0.000650 0.000072 df C 6.521889 15.786954 19.975582 0.000085 0.000017 0.000199 df C 13.353116 5.951570 18.846449 0.000067 0.000058 -0.000116 df C 5.126257 25.406479 18.449974 0.000338 -0.000279 -0.000224 df C 4.321914 23.230499 7.998584 0.000107 -0.000608 -0.000000 df C 14.597974 20.186550 2.747866 -0.000050 0.000212 -0.000182 df C 14.768676 20.792194 23.700301 0.000253 -0.000064 -0.000155 df C 10.415218 30.232243 18.702230 0.000251 -0.000042 -0.000025 df C 22.360621 31.218818 19.922448 -0.000160 -0.000054 0.000158 df C 23.317588 32.252231 7.699072 -0.000333 0.000232 -0.000041 df C 11.742060 29.368452 6.257990 0.000120 0.000212 -0.000092 df C 22.193492 22.016268 2.773086 -0.000041 -0.000170 -0.000033 df C 29.899464 29.402832 8.036774 -0.000663 0.000056 -0.000492 df C 31.311821 27.602992 18.625453 -0.000353 -0.000171 -0.000416 df C 22.542373 21.414372 23.722798 -0.000143 -0.000152 -0.000159 df C 32.872770 20.570154 18.850848 -0.000021 -0.000327 -0.000127 df C 27.783076 9.688101 20.052866 0.000145 -0.000312 0.000111 df C 28.263782 8.319760 7.763545 0.000076 0.000483 0.000462 df C 31.621537 19.842943 6.532049 -0.000318 -0.000567 -0.000155 df C 19.952945 14.549078 2.777147 0.000031 -0.000091 -0.000340 df C 22.422645 4.090766 7.928955 0.000065 0.000029 -0.000038 df C 20.206986 3.685428 18.405492 0.000063 -0.000076 -0.000297 df C 19.215954 14.313650 23.695035 0.000174 0.000251 0.000071 df H 4.368497 14.459063 6.448103 0.000130 -0.000008 -0.000069 df H 6.240965 17.295880 6.477969 -0.000029 0.000098 -0.000034 df H 3.510816 17.024479 8.489260 -0.000039 0.000055 -0.000023 df H 13.122344 6.966265 8.298562 0.000108 -0.000088 0.000031 df H 15.240638 6.596742 5.690450 0.000101 -0.000128 0.000048 df H 11.894499 6.838833 5.128721 0.000119 -0.000100 -0.000114 df H 5.584128 14.378114 21.174329 -0.000027 -0.000072 -0.000099 df H 6.003295 15.494308 17.992122 -0.000054 -0.000038 -0.000018 df H 5.986664 17.703979 20.555940 0.000009 0.000014 -0.000080 df H 14.017125 4.175020 18.007387 -0.000010 -0.000063 0.000034 df H 11.719406 5.570615 20.065151 -0.000036 0.000013 0.000039 df H 14.868409 6.842444 19.945275 -0.000006 0.000027 0.000047 df H 5.069002 25.493698 20.520650 0.000082 0.000167 -0.000003 df H 3.202224 25.213063 17.700426 -0.000143 -0.000052 0.000021 df H 6.009149 27.113827 17.693867 -0.000036 0.000122 0.000071 df H 3.923275 21.308618 8.640683 -0.000028 0.000021 0.000075 df H 4.160919 23.346678 5.934215 -0.000148 0.000256 0.000040 df H 2.995814 24.559796 8.879415 -0.000103 0.000015 0.000017 df H 13.250720 20.537093 1.210470 -0.000002 -0.000026 -0.000040 df H 16.190345 19.063668 2.040599 -0.000002 -0.000038 -0.000040 df H 15.274604 21.982013 3.526789 0.000074 -0.000055 0.000050 df H 16.687252 20.565992 24.450639 0.000033 -0.000042 0.000006 df H 14.097573 19.003484 22.901372 -0.000203 0.000007 0.000087 df H 13.495571 21.418677 25.212168 -0.000016 0.000037 0.000094 df H 10.442020 28.517583 19.866335 -0.000002 0.000012 0.000029 df H 8.560096 30.461367 17.803666 -0.000093 -0.000078 0.000012 df H 10.821168 31.897219 19.870433 -0.000081 0.000094 -0.000096 df H 22.365330 31.760697 17.923955 0.000040 0.000055 -0.000050 df H 24.290223 30.742482 20.510996 0.000051 -0.000027 -0.000092 df H 21.615515 32.769771 21.080747 -0.000066 0.000074 -0.000110 df H 22.361059 33.658117 6.512265 -0.000018 -0.000098 -0.000030 df H 23.867448 30.609399 6.561164 0.000150 -0.000051 0.000085 df H 24.993749 33.110162 8.568997 0.000062 -0.000034 -0.000020 df H 10.118419 28.288239 5.555373 -0.000044 -0.000032 -0.000007 df H 12.020016 31.077023 5.116266 0.000004 0.000003 0.000015 df H 11.430355 29.871124 8.242094 -0.000079 -0.000114 -0.000002 df H 23.316578 22.982587 1.322175 0.000053 0.000040 0.000031 df H 20.419551 21.335320 1.944508 0.000000 -0.000009 0.000009 df H 23.274728 20.437357 3.564261 0.000005 0.000006 -0.000043 df H 29.852902 29.503811 5.967094 0.000171 -0.000018 0.000036 df H 31.807815 29.842753 8.719862 0.000156 0.000006 0.000008 df H 28.539451 30.725769 8.852949 0.000167 0.000089 0.000451 df H 32.104584 29.402191 17.964067 0.000164 0.000178 0.000296 df H 32.394717 26.024639 17.848080 0.000073 -0.000008 0.000058 df H 31.358074 27.538929 20.696977 -0.000003 -0.000136 -0.000025 df H 21.365055 19.853740 24.411633 0.000088 -0.000035 0.000070 df H 21.354008 22.929476 22.960340 0.000068 0.000126 0.000055 df H 23.713706 22.140295 25.273208 0.000005 0.000080 0.000046 df H 33.982412 22.071621 17.949033 -0.000050 0.000090 0.000023 df H 34.118598 19.401767 20.028086 0.000073 0.000046 -0.000051 df H 31.360419 21.395556 20.004223 -0.000027 0.000051 0.000006 df H 28.283985 9.396039 18.065072 0.000045 0.000004 -0.000020 df H 26.398502 8.260231 20.635868 -0.000016 0.000051 -0.000158 df H 29.476439 9.578866 21.244939 -0.000003 0.000009 -0.000022 df H 28.188746 6.446771 8.651459 0.000131 -0.000138 -0.000105 df H 29.949200 8.440081 6.560491 -0.000051 0.000027 -0.000098 df H 26.558476 8.647941 6.630432 -0.000093 -0.000094 -0.000019 df H 31.537086 21.821757 5.918598 0.000084 0.000165 0.000053 df H 32.983949 18.793622 5.372857 -0.000016 0.000067 -0.000021 df H 32.168040 19.768881 8.527599 -0.000019 0.000165 0.000028 df H 20.320695 13.196100 1.249251 0.000005 -0.000021 0.000057 df H 20.124690 16.483470 2.054768 -0.000033 0.000018 0.000085 df H 18.060174 14.241648 3.559353 -0.000056 0.000009 0.000035 df H 22.437248 3.998580 5.857918 0.000063 0.000072 0.000007 df H 21.854450 2.258569 8.716442 0.000051 -0.000015 -0.000001 df H 24.294224 4.611115 8.629874 -0.000022 -0.000014 0.000056 df H 20.307418 3.487319 20.467687 -0.000083 -0.000070 0.000031 df H 21.222935 2.122700 17.497197 -0.000039 0.000070 0.000024 df H 18.235090 3.700234 17.790158 -0.000144 0.000062 0.000092 df H 21.092735 14.712270 22.915347 0.000055 -0.000076 0.000017 df H 19.358293 12.867644 25.175296 0.000079 -0.000156 0.000058 df H 18.375400 16.039297 24.478994 -0.000050 0.000041 0.000008 df binding energy -20.8656386Ha -567.78316eV -13093.647kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.4968270Ha Electrostatic = -1.6475982Ha Exchange-correlation = 7.3715445Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3986801Ha ===================== Total DFT-D energy = -18979.0480486Ha Total Energy Binding E Time Iter Ef -18979.048049Ha -20.8656386Ha 22.0m 14 Df binding energy extrapolated to T=0K -20.8656386 Ha -567.78316 eV Evaluating last optimization step: Predicted energy change = -0.371E-04 Ha Actual energy change = -0.488E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.914258 11.222174 9.371209 2 S 7.887951 12.324663 11.264785 3 Au 8.393654 9.801442 4.628517 4 S 6.884075 9.669365 2.740004 5 Au 9.528165 12.876224 7.016778 6 Au 11.383691 13.586378 8.990014 7 Au 7.591864 12.968936 4.998894 8 Au 7.717300 8.146355 6.996443 9 Au 6.187925 9.422619 8.956113 10 Au 8.672802 6.420394 5.023311 11 Au 12.318770 11.872616 7.035092 12 Au 14.728992 10.852658 7.751012 13 Au 11.793154 14.410967 6.265947 14 Au 13.780656 10.614290 5.047858 15 Au 7.197283 11.076689 6.984981 16 S 5.265692 8.189862 10.813475 17 S 15.072779 9.764462 3.189622 18 Au 12.740841 8.950194 7.033528 19 Au 11.564518 10.280611 9.388386 20 S 13.042708 10.634978 11.266777 21 Au 10.642136 11.490932 4.644845 22 S 11.296997 12.875540 2.765359 23 Au 12.417875 6.991389 9.000631 24 S 11.199347 16.588198 5.433463 25 S 10.784666 15.037742 10.828531 26 Au 10.471959 7.048443 7.031895 27 S 13.934116 6.776960 10.871772 28 Au 12.932576 6.220937 6.276785 29 S 15.115127 5.641243 5.453218 30 S 16.714173 9.831308 8.635134 31 Au 8.387392 5.471885 7.727241 32 S 6.513668 4.236955 8.599113 33 S 7.306285 5.768790 3.138752 34 S 7.702776 14.481840 3.116862 35 Au 9.418571 8.457669 9.387075 36 S 9.020395 6.957092 11.239524 37 Au 10.988755 8.700638 4.655380 38 S 11.859219 7.486110 2.752886 39 Au 6.889556 13.673056 7.701510 40 Au 5.264980 9.354150 6.227797 41 S 3.684318 7.732750 5.398310 42 S 6.764386 15.916821 8.557224 43 Au 5.873244 6.222871 9.684137 44 Au 5.496626 6.721095 4.294818 45 Au 8.782884 15.481530 9.680087 46 Au 9.418131 15.543605 4.318333 47 Au 15.322794 8.295094 9.740305 48 Au 15.111548 7.710109 4.334504 49 Au 11.268254 5.462731 3.799833 50 S 10.596636 3.394919 4.700263 51 Au 11.037214 3.744871 6.988557 52 Au 10.261280 5.265337 10.173896 53 S 11.552007 3.507666 9.277892 54 Au 13.341807 13.320989 3.838742 55 S 15.451994 13.829313 4.750865 56 Au 14.926276 14.014769 7.036519 57 Au 13.933907 12.542407 10.211003 58 S 14.811874 14.541702 9.327349 59 Au 5.440769 11.198703 3.794799 60 S 3.986768 12.815195 4.699134 61 Au 4.096376 12.272308 6.990815 62 Au 5.807619 12.156177 10.177119 63 S 3.641375 11.936138 9.280599 64 Au 9.992639 9.989175 7.009164 65 C 2.696772 8.468595 4.035205 66 C 7.127605 3.953246 3.344696 67 C 3.451235 8.354096 10.570623 68 C 7.066165 3.149435 9.973111 69 C 2.712698 13.444529 9.763306 70 C 2.287058 12.293050 4.232668 71 C 7.724915 10.682262 1.454108 72 C 7.815247 11.002755 12.541659 73 C 5.511496 15.998214 9.896794 74 C 11.832731 16.520287 10.542506 75 C 12.339136 17.067146 4.074174 76 C 6.213631 15.541116 3.311586 77 C 11.744290 11.650507 1.467454 78 C 15.822115 15.559309 4.252877 79 C 16.569502 14.606874 9.856165 80 C 11.928910 11.331998 12.553564 81 C 17.395521 10.885257 9.975439 82 C 14.702170 5.126722 10.611520 83 C 14.956549 4.402628 4.108291 84 C 16.733397 10.500433 3.456611 85 C 10.558644 7.699041 1.469603 86 C 11.865553 2.164740 4.195822 87 C 10.693077 1.950245 9.739767 88 C 10.168645 7.574458 12.538873 89 H 2.311709 7.651407 3.412189 90 H 3.302577 9.152586 3.427993 91 H 1.857844 9.008966 4.492323 92 H 6.944046 3.686389 4.391410 93 H 8.064998 3.490846 3.011256 94 H 6.294298 3.618955 2.714002 95 H 2.954994 7.608570 11.204973 96 H 3.176807 8.199235 9.521021 97 H 3.168006 9.368542 10.877735 98 H 7.417543 2.209325 9.529099 99 H 6.201643 2.947842 10.618021 100 H 7.868023 3.620866 10.554585 101 H 2.682400 13.490684 10.859061 102 H 1.694544 13.342178 9.366662 103 H 3.179905 14.348020 9.363191 104 H 2.076108 11.276035 4.572452 105 H 2.201863 12.354530 3.140251 106 H 1.585317 12.996484 4.698784 107 H 7.011979 10.867762 0.640553 108 H 8.567562 10.088059 1.079838 109 H 8.082972 11.632380 1.866296 110 H 8.830513 10.883054 12.938721 111 H 7.460114 10.056211 12.118884 112 H 7.141549 11.334276 13.341705 113 H 5.525679 15.090855 10.512812 114 H 4.529807 16.119461 9.421294 115 H 5.726315 16.879281 10.514980 116 H 11.835223 16.807037 9.484948 117 H 12.853833 16.268221 10.853952 118 H 11.438438 17.341016 11.155451 119 H 11.832963 17.811109 3.446142 120 H 12.630110 16.197796 3.472019 121 H 13.226122 17.521143 4.534518 122 H 5.354437 14.969492 2.939777 123 H 6.360719 16.445253 2.707412 124 H 6.048683 15.807118 4.361528 125 H 12.338602 12.161861 0.699665 126 H 10.805561 11.290165 1.028990 127 H 12.316456 10.814983 1.886126 128 H 15.797475 15.612744 3.157650 129 H 16.831971 15.792105 4.614352 130 H 15.102427 16.259377 4.684779 131 H 16.989014 15.558969 9.506175 132 H 17.142546 13.771646 9.444797 133 H 16.593978 14.572974 10.952369 134 H 11.305900 10.506147 12.918080 135 H 11.300054 12.133756 12.150089 136 H 12.548753 11.716139 13.374006 137 H 17.982718 11.679799 9.498219 138 H 18.054784 10.266973 10.598406 139 H 16.595219 11.322041 10.585779 140 H 14.967240 4.972170 9.559625 141 H 13.969485 4.371126 10.920031 142 H 15.598260 5.068917 11.242338 143 H 14.916842 3.411484 4.578155 144 H 15.848434 4.466298 3.471662 145 H 14.054140 4.576293 3.508674 146 H 16.688707 11.547577 3.131987 147 H 17.454354 9.945156 2.843193 148 H 17.022594 10.461241 4.512611 149 H 10.753249 6.983075 0.661075 150 H 10.649527 8.722676 1.087336 151 H 9.557033 7.536356 1.883529 152 H 11.873280 2.115957 3.099877 153 H 11.564877 1.195183 4.612542 154 H 12.855950 2.440097 4.566733 155 H 10.746223 1.845410 10.831034 156 H 11.230694 1.123284 9.259118 157 H 9.649594 1.958079 9.414146 158 H 11.161794 7.785398 12.126279 159 H 10.243967 6.809264 13.322193 160 H 9.723843 8.487630 12.953726 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.437E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.086909 Norm of Displacement of Cartesian Coordinates: 0.125944 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 51 -18979.0480486 -0.0000488 0.000508 0.021181 Step 51 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.487959E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.507870E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.211809E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.649300Ha -20.4668895Ha 1.51E-02 22.1m 1 Ef -18978.641978Ha -20.4595678Ha 1.18E-02 22.1m 2 Ef -18978.650131Ha -20.4677208Ha 2.44E-03 22.1m 3 Ef -18978.649490Ha -20.4670800Ha 1.17E-03 22.2m 4 Ef -18978.649402Ha -20.4669922Ha 8.19E-04 22.2m 5 Ef -18978.649366Ha -20.4669558Ha 5.52E-04 22.2m 6 Ef -18978.649367Ha -20.4669566Ha 9.03E-05 22.2m 7 Ef -18978.649387Ha -20.4669770Ha 3.85E-05 22.2m 8 Ef -18978.649391Ha -20.4669810Ha 1.78E-05 22.3m 9 Ef -18978.649392Ha -20.4669823Ha 1.08E-05 22.3m 10 Ef -18978.649394Ha -20.4669835Ha 5.65E-06 22.3m 11 Ef -18978.649395Ha -20.4669846Ha 2.07E-06 22.3m 12 Ef -18978.649395Ha -20.4669851Ha 9.08E-07 22.3m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16638Ha -4.527eV Energy of Lowest Unoccupied Molecular Orbital: -0.11448Ha -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 16.843720 21.205311 17.707712 -0.001045 -0.001093 0.000454 df S 14.902140 23.286877 21.288421 0.000414 0.000619 -0.000056 df Au 15.865057 18.523333 8.745880 -0.000060 0.001631 -0.000297 df S 13.010431 18.276452 5.175687 0.000205 -0.000778 0.000350 df Au 18.005570 24.332290 13.260450 -0.000119 -0.000052 0.000237 df Au 21.512002 25.676846 16.990130 0.001555 0.002914 0.000881 df Au 14.344896 24.504379 9.448813 -0.001236 0.002468 -0.001137 df Au 14.581273 15.394350 13.220616 0.000022 0.000109 0.000178 df Au 11.687968 17.803848 16.924667 -0.003158 -0.000615 0.001243 df Au 16.390751 12.133283 9.491951 -0.001716 -0.002595 -0.001317 df Au 23.279561 22.436045 13.296926 -0.000292 0.000946 -0.000315 df Au 27.835526 20.510277 14.643444 -0.002689 -0.000860 0.001233 df Au 22.284946 27.231857 11.840554 -0.001297 -0.003921 -0.001435 df Au 26.038699 20.060709 9.540098 0.002764 0.000227 -0.000931 df Au 13.600640 20.930001 13.201969 -0.001049 -0.000257 -0.000293 df S 9.941331 15.477707 20.437763 -0.000381 -0.000389 -0.000029 df S 28.477673 18.449065 6.026515 0.000740 0.000367 -0.000001 df Au 24.076917 16.913344 13.294743 0.000044 0.000094 -0.000138 df Au 21.850847 19.425304 17.744258 -0.000513 0.001577 0.000280 df S 24.644733 20.097566 21.294038 -0.000041 -0.000844 0.000051 df Au 20.115594 21.715884 8.781241 0.001444 -0.000982 -0.000426 df S 21.357055 24.331451 5.228151 -0.000936 0.001214 0.000309 df Au 23.467897 13.209076 17.011248 0.001836 -0.002379 0.001078 df S 21.168055 31.349772 10.271447 -0.000366 0.000107 -0.000358 df S 20.376117 28.421165 20.461874 -0.000021 0.000378 0.000213 df Au 19.787796 13.320909 13.291728 0.000327 -0.000802 -0.000112 df S 26.336350 12.805251 20.544209 0.000567 0.000105 0.000152 df Au 24.435232 11.755655 11.863995 -0.002374 0.002958 -0.001238 df S 28.557521 10.660072 10.304205 -0.000270 -0.000373 -0.000058 df S 31.588003 18.581165 16.313778 0.000051 0.000195 0.000236 df Au 15.850044 10.336895 14.599517 0.001520 0.002963 0.001254 df S 12.311676 8.008344 16.257312 0.000197 -0.000370 -0.000003 df S 13.805856 10.905578 5.928760 -0.000206 -0.000683 0.000072 df S 14.559948 27.364593 5.893872 -0.000266 0.000394 -0.000056 df Au 17.795956 15.982172 17.737343 0.001377 -0.000166 0.000918 df S 17.044432 13.144630 21.238020 -0.001042 -0.000086 -0.000649 df Au 20.770286 16.443017 8.797761 -0.001626 -0.000799 -0.000331 df S 22.417522 14.148228 5.201092 0.000678 0.000651 0.000432 df Au 13.015836 25.836974 14.549699 0.001847 -0.001947 0.000930 df Au 9.948876 17.674806 11.770859 0.004421 0.001098 -0.001333 df S 6.962256 14.611334 10.202366 -0.000268 0.000387 -0.000057 df S 12.778795 30.077572 16.167034 -0.000415 -0.000020 0.000115 df Au 11.095709 11.760839 18.306302 0.000031 0.000360 0.000263 df Au 10.390005 12.705680 8.117452 0.000315 -0.000067 -0.000023 df Au 16.593982 29.257296 18.290552 0.000265 0.000075 0.000230 df Au 17.804235 29.373485 8.161957 0.000356 -0.000434 0.000463 df Au 28.960012 15.676582 18.403860 -0.000501 -0.000087 0.000029 df Au 28.540906 14.568674 8.191791 -0.000111 -0.000018 -0.000002 df Au 21.297313 10.323589 7.176634 0.000626 -0.000390 -0.000274 df S 20.029391 6.415535 8.878419 -0.000321 0.000035 -0.000036 df Au 20.860322 7.072908 13.202894 0.000121 0.000151 0.000042 df Au 19.393071 9.951059 19.222629 0.000186 -0.000164 -0.000160 df S 21.831381 6.629313 17.528835 -0.000130 -0.000058 0.000297 df Au 25.220861 25.175658 7.257176 0.000635 -0.001193 -0.000181 df S 29.210642 26.136854 8.975789 -0.000481 0.000361 0.000198 df Au 28.210418 26.480777 13.294511 -0.000064 0.000070 -0.000240 df Au 26.327385 23.699553 19.296866 0.000907 -0.000098 0.000020 df S 27.989043 27.475374 17.623849 -0.000109 0.000330 0.000188 df Au 10.281664 21.161835 7.175583 -0.000740 -0.000389 -0.000058 df S 7.530109 24.214866 8.882699 0.000262 0.000396 -0.000425 df Au 7.732422 23.193782 13.214677 0.000040 -0.000190 0.000101 df Au 10.971812 22.975140 19.230581 -0.000166 0.000246 -0.000288 df S 6.875790 22.559963 17.542652 -0.000094 0.000137 0.000482 df Au 18.883644 18.877122 13.246623 0.000157 -0.000088 -0.000275 df C 5.089406 16.005247 7.633238 0.000104 -0.000263 0.000196 df C 13.475286 7.472524 6.306607 -0.000119 0.000368 -0.000117 df C 6.513623 15.785899 19.972721 0.000161 -0.000286 0.000100 df C 13.361466 5.958153 18.854671 -0.000117 0.000238 -0.000002 df C 5.121935 25.410644 18.458548 0.000106 -0.000093 -0.000381 df C 4.321463 23.227964 7.994398 0.000103 -0.000006 0.000157 df C 14.598787 20.191142 2.747459 -0.000098 0.000142 -0.000021 df C 14.759134 20.789335 23.700919 0.000135 -0.000105 -0.000165 df C 10.410429 30.222369 18.697521 0.000494 -0.000126 -0.000044 df C 22.358940 31.219194 19.919106 -0.000412 -0.000192 0.000142 df C 23.327029 32.252920 7.706367 -0.000320 0.000089 -0.000092 df C 11.747359 29.366671 6.265820 0.000333 0.000266 0.000010 df C 22.203838 22.019766 2.774833 -0.000001 0.000067 0.000004 df C 29.907626 29.407146 8.036232 -0.000080 0.000135 0.000088 df C 31.311314 27.603138 18.619121 -0.000242 0.000249 -0.000520 df C 22.536013 21.412332 23.721431 0.000145 -0.000013 -0.000366 df C 32.878903 20.572331 18.845786 0.000148 -0.000409 0.000031 df C 27.784818 9.686902 20.051208 -0.000059 -0.000173 -0.000019 df C 28.255059 8.310053 7.770806 -0.000059 0.000185 0.000299 df C 31.616423 19.840785 6.524581 -0.000160 -0.000337 -0.000280 df C 19.958999 14.556777 2.779877 0.000026 -0.000233 0.000105 df C 22.423588 4.086206 7.928550 -0.000034 0.000043 0.000085 df C 20.206399 3.688911 18.407427 -0.000084 0.000012 -0.000074 df C 19.214221 14.311934 23.691966 -0.000052 0.000134 0.000054 df H 4.355337 14.462540 6.458108 0.000084 0.000042 0.000019 df H 6.231822 17.297356 6.483427 -0.000052 0.000060 0.000043 df H 3.507561 17.026601 8.503157 -0.000083 0.000013 -0.000056 df H 13.133529 6.962230 8.283999 0.000081 -0.000043 0.000043 df H 15.247101 6.605839 5.669269 0.000043 -0.000014 0.000058 df H 11.898131 6.842840 5.117048 0.000082 -0.000044 -0.000059 df H 5.573767 14.380158 21.173345 -0.000019 0.000021 -0.000016 df H 5.997822 15.492397 17.988736 -0.000037 0.000077 -0.000027 df H 5.977470 17.704081 20.549524 -0.000016 0.000072 -0.000071 df H 14.018218 4.178285 18.016839 -0.000002 -0.000050 0.000041 df H 11.733463 5.582482 20.082014 0.000042 -0.000033 -0.000019 df H 14.885088 6.847299 19.943276 0.000059 -0.000040 -0.000042 df H 5.069416 25.495368 20.529410 0.000021 0.000054 -0.000004 df H 3.196433 25.216755 17.715525 0.000105 -0.000020 0.000230 df H 6.002834 27.117987 17.700342 -0.000025 0.000109 0.000028 df H 3.924364 21.303127 8.629790 -0.000018 -0.000122 -0.000061 df H 4.166469 23.343148 5.929466 -0.000060 0.000009 0.000018 df H 2.990615 24.552120 8.874883 -0.000056 -0.000111 0.000062 df H 13.252885 20.538826 1.208145 0.000015 -0.000063 -0.000074 df H 16.192582 19.069486 2.041549 -0.000037 -0.000028 -0.000051 df H 15.273480 21.987914 3.524998 0.000083 -0.000057 0.000024 df H 16.677329 20.559522 24.451472 0.000055 -0.000030 0.000015 df H 14.084724 19.001921 22.902140 -0.000183 0.000047 0.000086 df H 13.487941 21.419375 25.212811 0.000032 0.000092 0.000093 df H 10.434160 28.501703 19.852567 -0.000036 0.000016 -0.000030 df H 8.555982 30.457053 17.798393 -0.000174 -0.000070 -0.000006 df H 10.814538 31.881246 19.874986 -0.000144 0.000090 -0.000046 df H 22.367310 31.758173 17.919794 0.000119 0.000012 -0.000065 df H 24.287833 30.741601 20.509536 0.000081 -0.000004 -0.000086 df H 21.616715 32.772997 21.075441 -0.000002 0.000066 -0.000068 df H 22.373874 33.658919 6.516967 0.000028 -0.000060 -0.000005 df H 23.879754 30.609510 6.570758 0.000169 -0.000059 0.000101 df H 25.000465 33.112392 8.580133 0.000026 0.000022 0.000000 df H 10.123539 28.288388 5.560304 -0.000057 -0.000027 -0.000032 df H 12.024896 31.077005 5.126721 -0.000028 -0.000051 -0.000025 df H 11.433849 29.865009 8.250755 -0.000156 -0.000168 0.000018 df H 23.323851 22.987736 1.322706 0.000043 0.000025 0.000035 df H 20.430051 21.335657 1.948287 -0.000007 -0.000042 0.000051 df H 23.287835 20.441630 3.564005 -0.000021 -0.000018 -0.000042 df H 29.869393 29.504031 5.965906 -0.000051 0.000048 -0.000000 df H 31.809813 29.855479 8.728092 -0.000104 -0.000004 -0.000119 df H 28.536656 30.727969 8.836571 0.000116 0.000073 0.000067 df H 32.101314 29.397081 17.943464 -0.000098 -0.000129 0.000278 df H 32.391931 26.019066 17.849980 0.000053 -0.000072 0.000073 df H 31.363173 27.551351 20.691224 0.000128 -0.000183 0.000094 df H 21.359086 19.850120 24.408126 0.000020 -0.000051 0.000069 df H 21.344531 22.923644 22.956610 -0.000015 0.000004 0.000029 df H 23.702668 22.138823 25.275053 -0.000012 -0.000020 0.000095 df H 33.994367 22.068792 17.942681 -0.000108 0.000124 0.000026 df H 34.118762 19.401291 20.026194 0.000013 0.000054 -0.000122 df H 31.367808 21.405889 19.994876 -0.000019 0.000122 -0.000047 df H 28.282756 9.393675 18.062943 0.000075 0.000045 0.000005 df H 26.402022 8.259191 20.639152 0.000025 0.000023 -0.000056 df H 29.480442 9.577035 21.240253 0.000006 -0.000028 0.000012 df H 28.174039 6.442245 8.668352 0.000152 -0.000028 -0.000066 df H 29.942808 8.421118 6.570207 -0.000012 0.000001 -0.000071 df H 26.551858 8.639201 6.635345 -0.000048 -0.000039 0.000058 df H 31.526884 21.818167 5.908611 -0.000058 0.000056 0.000069 df H 32.977246 18.790279 5.364851 -0.000045 0.000037 0.000033 df H 32.165876 19.768965 8.519396 -0.000018 0.000114 0.000026 df H 20.317886 13.200947 1.252141 0.000043 0.000056 -0.000053 df H 20.139226 16.488546 2.051884 0.000004 0.000007 -0.000034 df H 18.065688 14.261004 3.564651 -0.000012 0.000088 0.000018 df H 22.444293 3.993990 5.857538 0.000127 -0.000001 0.000027 df H 21.847435 2.255143 8.712578 0.000004 0.000008 -0.000059 df H 24.295569 4.600142 8.633645 0.000067 0.000015 0.000012 df H 20.304401 3.497042 20.470086 -0.000042 -0.000029 -0.000023 df H 21.223440 2.123545 17.504383 -0.000038 0.000027 -0.000021 df H 18.236064 3.701803 17.787578 -0.000064 0.000029 0.000002 df H 21.091151 14.709547 22.911879 0.000086 -0.000112 0.000040 df H 19.358372 12.866699 25.172099 0.000128 -0.000024 -0.000073 df H 18.375901 16.038168 24.477009 0.000022 0.000045 0.000045 df binding energy -20.8657005Ha -567.78484eV -13093.686kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.4981224Ha Electrostatic = -1.6467546Ha Exchange-correlation = 7.3719696Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3987154Ha ===================== Total DFT-D energy = -18979.0481105Ha Total Energy Binding E Time Iter Ef -18979.048111Ha -20.8657005Ha 22.5m 14 Df binding energy extrapolated to T=0K -20.8657005 Ha -567.78484 eV Evaluating last optimization step: Predicted energy change = -0.437E-04 Ha Actual energy change = -0.619E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.913313 11.221367 9.370517 2 S 7.885873 12.322885 11.265347 3 Au 8.395426 9.802126 4.628120 4 S 6.884824 9.671482 2.738856 5 Au 9.528137 12.876094 7.017128 6 Au 11.383661 13.587602 8.990790 7 Au 7.590992 12.967159 5.000096 8 Au 7.716077 8.146339 6.996049 9 Au 6.185006 9.421391 8.956148 10 Au 8.673612 6.420657 5.022924 11 Au 12.319013 11.872643 7.036430 12 Au 14.729926 10.853571 7.748977 13 Au 11.792685 14.410478 6.265751 14 Au 13.779086 10.615670 5.048402 15 Au 7.197149 11.075679 6.986181 16 S 5.260726 8.190450 10.815198 17 S 15.069736 9.762825 3.189094 18 Au 12.740956 8.950156 7.035275 19 Au 11.562970 10.279428 9.389857 20 S 13.041431 10.635174 11.268320 21 Au 10.644714 11.491551 4.646833 22 S 11.301667 12.875649 2.766618 23 Au 12.418676 6.989942 9.001965 24 S 11.201653 16.589585 5.435416 25 S 10.782577 15.039833 10.827958 26 Au 10.471251 7.049121 7.033680 27 S 13.936596 6.776247 10.871527 28 Au 12.930568 6.220825 6.278156 29 S 15.111989 5.641067 5.452750 30 S 16.715652 9.832729 8.632879 31 Au 8.387482 5.470049 7.725732 32 S 6.515059 4.237833 8.602999 33 S 7.305744 5.770983 3.137365 34 S 7.704793 14.480719 3.118903 35 Au 9.417214 8.457401 9.386198 36 S 9.019525 6.955839 11.238676 37 Au 10.991162 8.701270 4.655575 38 S 11.862842 7.486920 2.752299 39 Au 6.887684 13.672338 7.699369 40 Au 5.264718 9.353104 6.228870 41 S 3.684267 7.731985 5.398859 42 S 6.762247 15.916366 8.555226 43 Au 5.871596 6.223568 9.687278 44 Au 5.498154 6.723556 4.295570 45 Au 8.781157 15.482294 9.678943 46 Au 9.421595 15.543779 4.319122 47 Au 15.324978 8.295690 9.738903 48 Au 15.103197 7.709410 4.334909 49 Au 11.270053 5.463008 3.797711 50 S 10.599097 3.394955 4.698257 51 Au 11.038807 3.742822 6.986670 52 Au 10.262371 5.265874 10.172177 53 S 11.552669 3.508081 9.275860 54 Au 13.346305 13.322384 3.840332 55 S 15.457606 13.831027 4.749783 56 Au 14.928310 14.013024 7.035152 57 Au 13.931852 12.541263 10.211462 58 S 14.811164 14.539342 9.326139 59 Au 5.440822 11.198361 3.797155 60 S 3.984762 12.813955 4.700522 61 Au 4.091822 12.273621 6.992906 62 Au 5.806033 12.157921 10.176385 63 S 3.638511 11.938219 9.283172 64 Au 9.992794 9.989343 7.009811 65 C 2.693198 8.469612 4.039336 66 C 7.130814 3.954289 3.337313 67 C 3.446861 8.353538 10.569109 68 C 7.070583 3.152919 9.977462 69 C 2.710411 13.446734 9.767843 70 C 2.286820 12.291709 4.230453 71 C 7.725346 10.684692 1.453893 72 C 7.810197 11.001242 12.541986 73 C 5.508962 15.992989 9.894302 74 C 11.831841 16.520486 10.540737 75 C 12.344132 17.067510 4.078034 76 C 6.216435 15.540173 3.315729 77 C 11.749765 11.652359 1.468378 78 C 15.826434 15.561592 4.252591 79 C 16.569234 14.606952 9.852814 80 C 11.925544 11.330918 12.552841 81 C 17.398766 10.886409 9.972760 82 C 14.703092 5.126088 10.610642 83 C 14.951933 4.397491 4.112133 84 C 16.730691 10.499291 3.452660 85 C 10.561847 7.703115 1.471048 86 C 11.866052 2.162327 4.195608 87 C 10.692766 1.952088 9.740791 88 C 10.167728 7.573549 12.537248 89 H 2.304745 7.653247 3.417484 90 H 3.297738 9.153367 3.430882 91 H 1.856121 9.010089 4.499677 92 H 6.949964 3.684254 4.383703 93 H 8.068418 3.495660 3.000048 94 H 6.296220 3.621075 2.707825 95 H 2.949510 7.609652 11.204452 96 H 3.173911 8.198224 9.519229 97 H 3.163141 9.368596 10.874340 98 H 7.418121 2.211053 9.534101 99 H 6.209081 2.954122 10.626944 100 H 7.876849 3.623435 10.553527 101 H 2.682620 13.491568 10.863696 102 H 1.691480 13.344132 9.374652 103 H 3.176563 14.350221 9.366618 104 H 2.076684 11.273129 4.566688 105 H 2.204800 12.352662 3.137738 106 H 1.582565 12.992423 4.696386 107 H 7.013125 10.868679 0.639323 108 H 8.568745 10.091137 1.080341 109 H 8.082377 11.635503 1.865348 110 H 8.825262 10.879631 12.939162 111 H 7.453315 10.055384 12.119291 112 H 7.137511 11.334645 13.342045 113 H 5.521520 15.082452 10.505526 114 H 4.527631 16.117178 9.418504 115 H 5.722807 16.870829 10.517390 116 H 11.836271 16.805701 9.482747 117 H 12.852568 16.267755 10.853179 118 H 11.439073 17.342723 11.152643 119 H 11.839744 17.811533 3.448631 120 H 12.636621 16.197855 3.477095 121 H 13.229676 17.522323 4.540411 122 H 5.357146 14.969570 2.942386 123 H 6.363301 16.445243 2.712944 124 H 6.050533 15.803882 4.366112 125 H 12.342451 12.164586 0.699946 126 H 10.811117 11.290344 1.030989 127 H 12.323392 10.817245 1.885990 128 H 15.806202 15.612861 3.157021 129 H 16.833028 15.798839 4.618707 130 H 15.100948 16.260541 4.676112 131 H 16.987284 15.556265 9.495272 132 H 17.141072 13.768697 9.445803 133 H 16.596676 14.579547 10.949324 134 H 11.302742 10.504231 12.916224 135 H 11.295040 12.130670 12.148115 136 H 12.542912 11.715361 13.374982 137 H 17.989045 11.678302 9.494858 138 H 18.054871 10.266721 10.597405 139 H 16.599129 11.327509 10.580833 140 H 14.966590 4.970919 9.558498 141 H 13.971348 4.370576 10.921769 142 H 15.600378 5.067948 11.239858 143 H 14.909059 3.409089 4.587095 144 H 15.845051 4.456264 3.476804 145 H 14.050638 4.571668 3.511273 146 H 16.683308 11.545677 3.126702 147 H 17.450807 9.943388 2.838957 148 H 17.021449 10.461286 4.508270 149 H 10.751762 6.985640 0.662604 150 H 10.657219 8.725363 1.085810 151 H 9.559951 7.546598 1.886332 152 H 11.877009 2.113528 3.099676 153 H 11.561165 1.193370 4.610498 154 H 12.856662 2.434290 4.568728 155 H 10.744626 1.850555 10.832303 156 H 11.230961 1.123732 9.262921 157 H 9.650109 1.958910 9.412781 158 H 11.160956 7.783957 12.124444 159 H 10.244010 6.808764 13.320501 160 H 9.724108 8.487033 12.952675 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.298E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.109123 Norm of Displacement of Cartesian Coordinates: 0.091981 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 52 -18979.0481105 -0.0000619 0.000421 0.012511 Step 52 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.618593E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.420821E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.125105E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.649374Ha -20.4669637Ha 1.51E-02 22.5m 1 Ef -18978.642027Ha -20.4596165Ha 1.18E-02 22.5m 2 Ef -18978.650179Ha -20.4677687Ha 2.44E-03 22.6m 3 Ef -18978.649537Ha -20.4671266Ha 1.17E-03 22.6m 4 Ef -18978.649450Ha -20.4670397Ha 8.26E-04 22.6m 5 Ef -18978.649413Ha -20.4670026Ha 5.58E-04 22.6m 6 Ef -18978.649412Ha -20.4670024Ha 9.04E-05 22.6m 7 Ef -18978.649433Ha -20.4670228Ha 3.85E-05 22.7m 8 Ef -18978.649437Ha -20.4670270Ha 1.79E-05 22.7m 9 Ef -18978.649438Ha -20.4670283Ha 1.09E-05 22.7m 10 Ef -18978.649439Ha -20.4670293Ha 6.25E-06 22.7m 11 Ef -18978.649441Ha -20.4670305Ha 2.17E-06 22.7m 12 Ef -18978.649441Ha -20.4670310Ha 9.31E-07 22.8m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16637Ha -4.527eV 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 16.842647 21.203159 17.705322 -0.000938 -0.001208 0.000279 df S 14.899900 23.282286 21.289170 0.000448 0.000588 0.000065 df Au 15.867387 18.523393 8.745352 -0.000047 0.001625 -0.000232 df S 13.011920 18.279378 5.173607 0.000174 -0.000671 0.000122 df Au 18.005386 24.332279 13.260233 -0.000132 -0.000042 0.000180 df Au 21.512542 25.676751 16.990459 0.001626 0.002940 0.000954 df Au 14.343022 24.502183 9.451087 -0.001308 0.002445 -0.001024 df Au 14.578232 15.393511 13.219395 -0.000066 0.000112 0.000192 df Au 11.682651 17.801723 16.923891 -0.003177 -0.000577 0.001164 df Au 16.391688 12.133548 9.490748 -0.001699 -0.002609 -0.001313 df Au 23.280185 22.435742 13.297491 -0.000221 0.000887 -0.000425 df Au 27.836980 20.511327 14.641447 -0.002708 -0.000818 0.001204 df Au 22.284955 27.231162 11.839522 -0.001322 -0.003894 -0.001482 df Au 26.037610 20.062863 9.540665 0.002704 0.000360 -0.000793 df Au 13.599776 20.927655 13.202595 -0.001016 -0.000210 -0.000288 df S 9.935359 15.479757 20.440932 -0.000461 -0.000425 0.000051 df S 28.474732 18.444893 6.026930 0.000796 0.000161 -0.000046 df Au 24.077723 16.912451 13.295599 0.000012 0.000076 -0.000148 df Au 21.849037 19.422895 17.744647 -0.000605 0.001546 0.000258 df S 24.642028 20.098124 21.295595 0.000002 -0.000663 0.000081 df Au 20.118565 21.716424 8.783209 0.001430 -0.000986 -0.000280 df S 21.363079 24.331157 5.228645 -0.000917 0.001087 0.000154 df Au 23.470484 13.206887 17.011814 0.001868 -0.002437 0.001143 df S 21.172617 31.351856 10.274372 -0.000367 0.000201 -0.000270 df S 20.371272 28.420361 20.460449 -0.000049 0.000475 0.000155 df Au 19.788149 13.320313 13.292546 0.000393 -0.000810 -0.000064 df S 26.339119 12.806834 20.544312 0.000550 -0.000143 0.000180 df Au 24.434041 11.753942 11.864668 -0.002394 0.002972 -0.001213 df S 28.555245 10.657671 10.302980 -0.000234 -0.000200 -0.000117 df S 31.590979 18.584914 16.312138 0.000101 0.000178 0.000168 df Au 15.849497 10.335452 14.597378 0.001506 0.002880 0.001238 df S 12.312209 8.010949 16.262357 0.000240 -0.000395 0.000042 df S 13.802523 10.911195 5.927220 -0.000410 -0.000653 0.000075 df S 14.562357 27.363762 5.897809 -0.000392 0.000368 -0.000134 df Au 17.794085 15.980855 17.734170 0.001422 -0.000058 0.000783 df S 17.044642 13.143456 21.237377 -0.000946 -0.000076 -0.000499 df Au 20.773731 16.443405 8.797280 -0.001604 -0.000751 -0.000331 df S 22.422294 14.147762 5.199847 0.000732 0.000616 0.000274 df Au 13.013384 25.834784 14.548456 0.001830 -0.001982 0.000839 df Au 9.946176 17.674092 11.771243 0.004425 0.001083 -0.001314 df S 6.958520 14.612231 10.201552 -0.000208 0.000323 -0.000074 df S 12.774062 30.076376 16.164565 -0.000461 0.000062 0.000092 df Au 11.092429 11.763327 18.309690 0.000023 0.000392 0.000230 df Au 10.387896 12.709842 8.117608 0.000362 0.000009 0.000019 df Au 16.589656 29.256170 18.288954 0.000313 0.000014 0.000274 df Au 17.810143 29.374063 8.162647 0.000453 -0.000394 0.000473 df Au 28.963345 15.679915 18.403121 -0.000433 0.000019 -0.000024 df Au 28.533522 14.566066 8.193052 -0.000276 -0.000003 0.000097 df Au 21.297222 10.323691 7.174057 0.000552 -0.000381 -0.000279 df S 20.028617 6.415412 8.874740 -0.000241 0.000081 -0.000012 df Au 20.860489 7.068359 13.198829 0.000140 0.000044 0.000039 df Au 19.394796 9.951736 19.220522 0.000197 -0.000184 -0.000131 df S 21.832850 6.631129 17.523772 -0.000160 0.000013 0.000171 df Au 25.227656 25.177930 7.256264 0.000654 -0.001160 -0.000156 df S 29.219675 26.136388 8.972255 -0.000440 0.000425 0.000137 df Au 28.214326 26.474528 13.290574 -0.000078 0.000011 -0.000191 df Au 26.322463 23.698313 19.297177 0.000705 -0.000193 0.000068 df S 27.987461 27.470413 17.619150 -0.000092 0.000251 0.000139 df Au 10.283604 21.162567 7.177170 -0.000667 -0.000367 -0.000009 df S 7.529193 24.212729 8.885496 0.000187 0.000287 -0.000383 df Au 7.728308 23.191212 13.216634 0.000024 -0.000201 0.000081 df Au 10.967377 22.973153 19.235518 -0.000226 0.000227 -0.000150 df S 6.872667 22.557856 17.544249 -0.000017 0.000088 0.000355 df Au 18.883878 18.876413 13.246353 0.000161 -0.000053 -0.000191 df C 5.084375 16.010339 7.635097 0.000109 -0.000107 0.000084 df C 13.475743 7.476402 6.298259 0.000134 0.000097 -0.000204 df C 6.507919 15.789503 19.976065 0.000149 -0.000359 -0.000020 df C 13.366335 5.962004 18.858778 -0.000194 0.000240 0.000066 df C 5.115773 25.407479 18.460687 0.000070 0.000069 -0.000327 df C 4.321795 23.227973 7.992374 0.000068 0.000402 0.000208 df C 14.600738 20.193479 2.746607 -0.000073 0.000003 0.000052 df C 14.755968 20.784744 23.701077 -0.000010 -0.000062 -0.000098 df C 10.403065 30.218749 18.692762 0.000420 -0.000125 -0.000053 df C 22.358256 31.215827 19.921647 -0.000407 -0.000216 0.000047 df C 23.335323 32.253529 7.711632 -0.000184 -0.000072 -0.000095 df C 11.750580 29.365776 6.273873 0.000307 0.000136 0.000069 df C 22.211821 22.023062 2.773760 0.000031 0.000197 0.000023 df C 29.918247 29.407134 8.035595 0.000268 0.000160 0.000293 df C 31.309860 27.604439 18.614608 -0.000133 0.000368 -0.000377 df C 22.531100 21.410866 23.721416 0.000298 0.000052 -0.000350 df C 32.880475 20.579878 18.842440 0.000138 -0.000273 0.000097 df C 27.786958 9.688607 20.055832 -0.000146 -0.000060 -0.000112 df C 28.250975 8.303381 7.772619 -0.000074 -0.000018 0.000083 df C 31.614316 19.836580 6.523733 -0.000087 -0.000063 -0.000238 df C 19.964702 14.561251 2.779638 0.000018 -0.000220 0.000354 df C 22.419074 4.082291 7.925400 -0.000077 0.000029 0.000169 df C 20.211335 3.690427 18.408427 -0.000164 0.000088 0.000076 df C 19.212470 14.312239 23.691092 -0.000163 0.000039 0.000045 df H 4.347752 14.469639 6.458774 0.000027 0.000029 0.000026 df H 6.226612 17.303560 6.486685 -0.000048 0.000030 0.000083 df H 3.503791 17.030017 8.509080 -0.000082 -0.000056 -0.000024 df H 13.135086 6.963293 8.275076 0.000007 0.000007 0.000035 df H 15.247629 6.613430 5.657270 -0.000012 0.000067 0.000056 df H 11.896928 6.848772 5.109833 0.000028 0.000002 -0.000004 df H 5.567602 14.386333 21.179330 -0.000004 0.000078 0.000056 df H 5.991629 15.495129 17.992444 -0.000005 0.000116 -0.000020 df H 5.973504 17.708599 20.551735 -0.000025 0.000085 -0.000032 df H 14.018603 4.181028 18.019911 -0.000002 -0.000017 0.000025 df H 11.742036 5.589287 20.091615 0.000078 -0.000023 -0.000038 df H 14.895011 6.849674 19.941485 0.000086 -0.000076 -0.000084 df H 5.071242 25.496583 20.531444 -0.000005 0.000020 -0.000021 df H 3.187813 25.207107 17.726206 0.000121 -0.000042 0.000291 df H 5.990323 27.113846 17.693295 -0.000057 0.000045 -0.000033 df H 3.922809 21.303635 8.628715 -0.000010 -0.000197 -0.000125 df H 4.171968 23.337146 5.926749 -0.000013 -0.000173 0.000005 df H 2.989549 24.553080 8.868715 -0.000033 -0.000188 0.000104 df H 13.257219 20.533421 1.203439 -0.000001 -0.000066 -0.000057 df H 16.199654 19.075498 2.046811 -0.000043 -0.000007 -0.000021 df H 15.267557 21.994483 3.521073 0.000031 -0.000028 -0.000002 df H 16.673857 20.556574 24.452784 0.000036 -0.000004 -0.000014 df H 14.084440 18.996957 22.900782 -0.000129 0.000042 0.000034 df H 13.483637 21.413803 25.212186 0.000087 0.000100 0.000080 df H 10.424309 28.495996 19.844665 -0.000032 0.000025 -0.000037 df H 8.550372 30.456168 17.791217 -0.000106 -0.000068 -0.000008 df H 10.806596 31.875166 19.873794 -0.000145 0.000070 -0.000035 df H 22.369473 31.756183 17.922846 0.000125 -0.000028 -0.000048 df H 24.285678 30.735037 20.514293 0.000063 0.000021 -0.000036 df H 21.617954 32.769418 21.079481 0.000040 0.000034 -0.000015 df H 22.385360 33.663189 6.523803 0.000022 -0.000016 0.000004 df H 23.884869 30.610735 6.573786 0.000112 -0.000031 0.000078 df H 25.009313 33.109642 8.587551 -0.000000 0.000072 0.000008 df H 10.125489 28.287896 5.570919 -0.000040 0.000007 -0.000050 df H 12.026276 31.075798 5.133757 -0.000035 -0.000050 -0.000036 df H 11.440707 29.865218 8.259093 -0.000119 -0.000139 0.000010 df H 23.329064 22.993346 1.321059 0.000015 0.000012 0.000018 df H 20.438591 21.336674 1.947767 0.000000 -0.000039 0.000047 df H 23.298628 20.445884 3.561162 -0.000022 -0.000018 -0.000023 df H 29.878934 29.504502 5.965229 -0.000202 0.000076 0.000001 df H 31.819650 29.855846 8.728504 -0.000143 -0.000035 -0.000147 df H 28.544378 30.726862 8.832786 0.000015 0.000042 -0.000091 df H 32.095831 29.397607 17.932491 -0.000172 -0.000174 0.000190 df H 32.391860 26.020064 17.847912 0.000042 -0.000086 0.000033 df H 31.363073 27.557344 20.686745 0.000151 -0.000213 0.000096 df H 21.353801 19.848058 24.406226 -0.000034 -0.000029 0.000039 df H 21.338200 22.920208 22.955124 -0.000060 -0.000086 0.000001 df H 23.695699 22.137373 25.276405 -0.000012 -0.000075 0.000083 df H 33.997794 22.073750 17.937317 -0.000105 0.000120 -0.000006 df H 34.118287 19.409709 20.025942 0.000002 0.000025 -0.000116 df H 31.368808 21.415894 19.988742 0.000010 0.000095 -0.000053 df H 28.282411 9.390824 18.067715 0.000071 0.000053 0.000023 df H 26.405741 8.261740 20.650078 0.000028 0.000005 0.000025 df H 29.484126 9.581400 21.243026 0.000007 -0.000030 0.000045 df H 28.166099 6.438586 8.675796 0.000139 0.000039 0.000010 df H 29.939847 8.410013 6.573427 -0.000018 0.000015 -0.000049 df H 26.548767 8.633521 6.636311 -0.000019 -0.000017 0.000106 df H 31.522913 21.813860 5.908879 -0.000118 -0.000044 0.000050 df H 32.974086 18.786632 5.362139 -0.000032 0.000007 0.000041 df H 32.165489 19.761729 8.517895 0.000002 0.000027 0.000008 df H 20.320209 13.205012 1.251239 0.000054 0.000068 -0.000111 df H 20.148987 16.492200 2.050269 0.000020 -0.000007 -0.000096 df H 18.070885 14.269648 3.564270 0.000040 0.000096 -0.000008 df H 22.442799 3.991143 5.854326 0.000156 -0.000026 0.000020 df H 21.837474 2.251937 8.706932 -0.000018 0.000016 -0.000077 df H 24.291589 4.591048 8.633033 0.000089 0.000022 -0.000004 df H 20.309705 3.503364 20.471347 -0.000010 -0.000009 -0.000058 df H 21.230073 2.124139 17.508448 -0.000054 -0.000032 -0.000059 df H 18.241479 3.698982 17.787238 0.000001 -0.000019 -0.000060 df H 21.087749 14.716094 22.910212 0.000074 -0.000094 0.000034 df H 19.361777 12.865787 25.169139 0.000130 0.000033 -0.000114 df H 18.370829 16.035235 24.479558 0.000041 0.000034 0.000045 df binding energy -20.8657463Ha -567.78609eV -13093.715kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.4863160Ha Electrostatic = -1.6584516Ha Exchange-correlation = 7.3718143Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3987154Ha ===================== Total DFT-D energy = -18979.0481564Ha Total Energy Binding E Time Iter Ef -18979.048156Ha -20.8657463Ha 22.9m 14 Df binding energy extrapolated to T=0K -20.8657463 Ha -567.78609 eV Evaluating last optimization step: Predicted energy change = -0.298E-04 Ha Actual energy change = -0.459E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.912745 11.220228 9.369253 2 S 7.884687 12.320455 11.265743 3 Au 8.396660 9.802157 4.627841 4 S 6.885611 9.673030 2.737755 5 Au 9.528040 12.876088 7.017013 6 Au 11.383947 13.587552 8.990964 7 Au 7.590001 12.965997 5.001300 8 Au 7.714468 8.145895 6.995402 9 Au 6.182192 9.420266 8.955738 10 Au 8.674108 6.420797 5.022288 11 Au 12.319343 11.872484 7.036729 12 Au 14.730695 10.854127 7.747920 13 Au 11.792690 14.410111 6.265205 14 Au 13.778510 10.616810 5.048703 15 Au 7.196691 11.074438 6.986513 16 S 5.257566 8.191535 10.816875 17 S 15.068179 9.760617 3.189314 18 Au 12.741382 8.949684 7.035728 19 Au 11.562013 10.278153 9.390063 20 S 13.040000 10.635469 11.269144 21 Au 10.646286 11.491837 4.647874 22 S 11.304855 12.875494 2.766880 23 Au 12.420045 6.988784 9.002264 24 S 11.204067 16.590688 5.436963 25 S 10.780013 15.039408 10.827203 26 Au 10.471438 7.048806 7.034112 27 S 13.938062 6.777085 10.871582 28 Au 12.929938 6.219918 6.278512 29 S 15.110785 5.639796 5.452102 30 S 16.717226 9.834713 8.632011 31 Au 8.387192 5.469285 7.724600 32 S 6.515341 4.239212 8.605669 33 S 7.303980 5.773956 3.136550 34 S 7.706068 14.480279 3.120986 35 Au 9.416224 8.456705 9.384519 36 S 9.019636 6.955217 11.238336 37 Au 10.992985 8.701475 4.655320 38 S 11.865367 7.486673 2.751641 39 Au 6.886386 13.671179 7.698712 40 Au 5.263290 9.352727 6.229074 41 S 3.682290 7.732460 5.398429 42 S 6.759743 15.915733 8.553920 43 Au 5.869861 6.224884 9.689071 44 Au 5.497038 6.725759 4.295653 45 Au 8.778868 15.481698 9.678097 46 Au 9.424722 15.544085 4.319487 47 Au 15.326742 8.297454 9.738512 48 Au 15.099290 7.708030 4.335576 49 Au 11.270004 5.463062 3.796347 50 S 10.598687 3.394890 4.696310 51 Au 11.038896 3.740415 6.984520 52 Au 10.263284 5.266232 10.171062 53 S 11.553446 3.509043 9.273181 54 Au 13.349901 13.323587 3.839850 55 S 15.462386 13.830781 4.747913 56 Au 14.930379 14.009717 7.033069 57 Au 13.929248 12.540607 10.211626 58 S 14.810326 14.536717 9.323652 59 Au 5.441849 11.198748 3.797995 60 S 3.984277 12.812824 4.702002 61 Au 4.089645 12.272261 6.993941 62 Au 5.803686 12.156869 10.178998 63 S 3.636859 11.937103 9.284017 64 Au 9.992918 9.988967 7.009668 65 C 2.690535 8.472306 4.040319 66 C 7.131056 3.956342 3.332895 67 C 3.443843 8.355445 10.570878 68 C 7.073160 3.154957 9.979635 69 C 2.707150 13.445059 9.768975 70 C 2.286995 12.291714 4.229382 71 C 7.726378 10.685929 1.453442 72 C 7.808522 10.998813 12.542070 73 C 5.505065 15.991073 9.891784 74 C 11.831479 16.518704 10.542082 75 C 12.348521 17.067832 4.080820 76 C 6.218139 15.539699 3.319991 77 C 11.753989 11.654102 1.467811 78 C 15.832055 15.561585 4.252254 79 C 16.568464 14.607640 9.850427 80 C 11.922945 11.330143 12.552833 81 C 17.399598 10.890402 9.970990 82 C 14.704225 5.126990 10.613089 83 C 14.949772 4.393960 4.113093 84 C 16.729576 10.497066 3.452211 85 C 10.564865 7.705482 1.470921 86 C 11.863663 2.160256 4.193941 87 C 10.695378 1.952890 9.741320 88 C 10.166801 7.573711 12.536786 89 H 2.300731 7.657003 3.417836 90 H 3.294981 9.156649 3.432606 91 H 1.854126 9.011897 4.502811 92 H 6.950788 3.684816 4.378982 93 H 8.068698 3.499676 2.993699 94 H 6.295583 3.624214 2.704007 95 H 2.946248 7.612919 11.207619 96 H 3.170633 8.199669 9.521191 97 H 3.161042 9.370987 10.875510 98 H 7.418325 2.212504 9.535727 99 H 6.213618 2.957724 10.632025 100 H 7.882100 3.624692 10.552579 101 H 2.683585 13.492211 10.864772 102 H 1.686918 13.339027 9.380304 103 H 3.169942 14.348029 9.362888 104 H 2.075861 11.273398 4.566119 105 H 2.207711 12.349486 3.136301 106 H 1.582001 12.992931 4.693122 107 H 7.015418 10.865818 0.636833 108 H 8.572488 10.094319 1.083126 109 H 8.079243 11.638979 1.863272 110 H 8.823425 10.878071 12.939856 111 H 7.453165 10.052757 12.118572 112 H 7.135233 11.331697 13.341714 113 H 5.516307 15.079432 10.501344 114 H 4.524662 16.116710 9.414706 115 H 5.718604 16.867612 10.516759 116 H 11.837415 16.804648 9.484362 117 H 12.851427 16.264281 10.855696 118 H 11.439729 17.340829 11.154781 119 H 11.845822 17.813793 3.452248 120 H 12.639328 16.198504 3.478698 121 H 13.234358 17.520868 4.544336 122 H 5.358178 14.969310 2.948003 123 H 6.364031 16.444604 2.716667 124 H 6.054162 15.803993 4.370524 125 H 12.345209 12.167555 0.699074 126 H 10.815637 11.290881 1.030714 127 H 12.329103 10.819496 1.884486 128 H 15.811251 15.613110 3.156663 129 H 16.838234 15.799033 4.618925 130 H 15.105034 16.259955 4.674109 131 H 16.984382 15.556544 9.489466 132 H 17.141034 13.769225 9.444708 133 H 16.596623 14.582719 10.946954 134 H 11.299945 10.503140 12.915219 135 H 11.291689 12.128852 12.147329 136 H 12.539224 11.714593 13.375697 137 H 17.990858 11.680926 9.492019 138 H 18.054620 10.271176 10.597272 139 H 16.599658 11.332803 10.577587 140 H 14.966407 4.969410 9.561023 141 H 13.973317 4.371925 10.927551 142 H 15.602328 5.070258 11.241325 143 H 14.904858 3.407153 4.591034 144 H 15.843485 4.450387 3.478508 145 H 14.049002 4.568662 3.511784 146 H 16.681207 11.543398 3.126844 147 H 17.449135 9.941457 2.837521 148 H 17.021244 10.457457 4.507476 149 H 10.752991 6.987792 0.662127 150 H 10.662385 8.727296 1.084956 151 H 9.562701 7.551172 1.886130 152 H 11.876218 2.112022 3.097976 153 H 11.555894 1.191674 4.607510 154 H 12.854555 2.429478 4.568404 155 H 10.747433 1.853900 10.832970 156 H 11.234471 1.124046 9.265072 157 H 9.652975 1.957417 9.412601 158 H 11.159156 7.787421 12.123562 159 H 10.245811 6.808281 13.318935 160 H 9.721424 8.485481 12.954024 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.449E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.196905 Norm of Displacement of Cartesian Coordinates: 0.133508 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 53 -18979.0481564 -0.0000459 0.000435 0.019152 Step 53 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.458887E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.435271E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.191522E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.649303Ha -20.4668930Ha 1.51E-02 22.9m 1 Ef -18978.642072Ha -20.4596616Ha 1.18E-02 23.0m 2 Ef -18978.650229Ha -20.4678189Ha 2.44E-03 23.0m 3 Ef -18978.649583Ha -20.4671731Ha 1.17E-03 23.0m 4 Ef -18978.649496Ha -20.4670856Ha 8.28E-04 23.0m 5 Ef -18978.649457Ha -20.4670474Ha 5.54E-04 23.0m 6 Ef -18978.649457Ha -20.4670473Ha 9.05E-05 23.1m 7 Ef -18978.649478Ha -20.4670676Ha 3.86E-05 23.1m 8 Ef -18978.649482Ha -20.4670719Ha 1.80E-05 23.1m 9 Ef -18978.649483Ha -20.4670732Ha 1.09E-05 23.1m 10 Ef -18978.649484Ha -20.4670741Ha 6.39E-06 23.1m 11 Ef -18978.649485Ha -20.4670753Ha 2.20E-06 23.2m 12 Ef -18978.649486Ha -20.4670758Ha 9.44E-07 23.2m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16637Ha -4.527eV 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 16.841855 21.200427 17.702271 -0.000797 -0.001365 0.000072 df S 14.898228 23.275605 21.290440 0.000453 0.000531 0.000169 df Au 15.870289 18.522122 8.745019 -0.000054 0.001599 -0.000153 df S 13.014048 18.282261 5.171218 0.000106 -0.000531 -0.000128 df Au 18.004438 24.331711 13.259907 -0.000177 -0.000035 0.000087 df Au 21.512114 25.675640 16.992129 0.001682 0.002994 0.001155 df Au 14.340310 24.494798 9.453629 -0.001394 0.002394 -0.000977 df Au 14.573227 15.391502 13.217382 -0.000147 0.000037 0.000187 df Au 11.672812 17.795289 16.923804 -0.003224 -0.000593 0.001162 df Au 16.394208 12.135837 9.487750 -0.001683 -0.002652 -0.001367 df Au 23.281901 22.434042 13.300128 -0.000064 0.000748 -0.000503 df Au 27.840055 20.512028 14.638559 -0.002742 -0.000759 0.001184 df Au 22.285247 27.228800 11.838690 -0.001349 -0.003823 -0.001555 df Au 26.035955 20.066175 9.540481 0.002664 0.000527 -0.000680 df Au 13.597691 20.921731 13.204862 -0.000948 -0.000129 -0.000278 df S 9.924923 15.484158 20.448558 -0.000551 -0.000439 0.000145 df S 28.468104 18.440595 6.025023 0.000643 -0.000186 -0.000132 df Au 24.079602 16.912017 13.297258 -0.000004 0.000100 -0.000115 df Au 21.846732 19.418352 17.745939 -0.000692 0.001495 0.000205 df S 24.638599 20.099112 21.297482 0.000103 -0.000456 -0.000022 df Au 20.121537 21.717237 8.786451 0.001385 -0.000971 -0.000108 df S 21.369592 24.329829 5.228792 -0.000874 0.000943 -0.000043 df Au 23.476195 13.204358 17.012562 0.001976 -0.002482 0.001258 df S 21.178515 31.352389 10.276887 -0.000313 0.000327 -0.000107 df S 20.366303 28.416154 20.460994 -0.000087 0.000504 0.000033 df Au 19.789051 13.320589 13.294481 0.000435 -0.000794 0.000012 df S 26.341762 12.807859 20.546167 0.000478 -0.000500 0.000188 df Au 24.432824 11.751781 11.865386 -0.002425 0.002949 -0.001151 df S 28.551838 10.656005 10.297533 -0.000208 0.000080 -0.000150 df S 31.594214 18.589220 16.313332 0.000120 0.000112 0.000075 df Au 15.848655 10.334651 14.593217 0.001457 0.002809 0.001168 df S 12.313715 8.017376 16.271904 0.000304 -0.000350 0.000159 df S 13.801294 10.922646 5.922205 -0.000580 -0.000426 0.000038 df S 14.567681 27.355951 5.900995 -0.000519 0.000315 -0.000217 df Au 17.790549 15.979097 17.730413 0.001486 0.000103 0.000601 df S 17.045672 13.142354 21.237942 -0.000752 -0.000056 -0.000252 df Au 20.778540 16.443400 8.796774 -0.001555 -0.000734 -0.000309 df S 22.427991 14.146863 5.197658 0.000770 0.000528 0.000113 df Au 13.009135 25.828762 14.549092 0.001802 -0.002013 0.000771 df Au 9.940163 17.671854 11.771420 0.004363 0.001086 -0.001306 df S 6.953490 14.612221 10.194769 -0.000060 0.000196 -0.000032 df S 12.767287 30.070217 16.167228 -0.000469 0.000092 0.000132 df Au 11.086139 11.768959 18.315297 0.000039 0.000378 0.000091 df Au 10.383894 12.714489 8.111819 0.000289 0.000022 0.000045 df Au 16.584560 29.251264 18.289743 0.000333 -0.000060 0.000258 df Au 17.818068 29.370368 8.162122 0.000538 -0.000381 0.000438 df Au 28.967173 15.683787 18.404567 -0.000296 0.000204 -0.000118 df Au 28.527591 14.563799 8.191119 -0.000290 0.000021 0.000184 df Au 21.296266 10.324960 7.172026 0.000469 -0.000364 -0.000252 df S 20.027175 6.416032 8.870272 -0.000130 0.000161 0.000060 df Au 20.859832 7.063595 13.193458 0.000123 -0.000109 0.000046 df Au 19.397321 9.952852 19.219496 0.000156 -0.000206 -0.000065 df S 21.834668 6.634093 17.516601 -0.000151 0.000129 -0.000042 df Au 25.234797 25.182459 7.254324 0.000597 -0.001069 -0.000115 df S 29.230640 26.137105 8.966636 -0.000316 0.000553 0.000102 df Au 28.219331 26.465702 13.284718 -0.000127 -0.000031 -0.000120 df Au 26.315499 23.697475 19.298774 0.000400 -0.000292 0.000193 df S 27.986923 27.462484 17.612001 -0.000123 0.000057 0.000009 df Au 10.286802 21.163228 7.178144 -0.000476 -0.000298 0.000020 df S 7.527077 24.207805 8.888620 0.000098 0.000087 -0.000214 df Au 7.724747 23.186832 13.217771 -0.000004 -0.000172 0.000036 df Au 10.963039 22.971222 19.242373 -0.000269 0.000308 0.000051 df S 6.870912 22.554691 17.544354 0.000122 -0.000037 0.000029 df Au 18.884014 18.875163 13.246600 0.000164 0.000006 -0.000054 df C 5.081686 16.017506 7.629381 0.000106 0.000116 -0.000098 df C 13.476241 7.485630 6.286193 0.000423 -0.000219 -0.000210 df C 6.497328 15.797613 19.987090 0.000077 -0.000262 -0.000173 df C 13.373759 5.970994 18.868115 -0.000174 0.000131 0.000090 df C 5.112054 25.405160 18.459865 0.000067 0.000239 -0.000057 df C 4.320541 23.225284 7.991373 -0.000023 0.000686 0.000224 df C 14.602790 20.195909 2.745580 0.000003 -0.000200 0.000140 df C 14.754341 20.776806 23.700319 -0.000184 0.000045 0.000032 df C 10.393858 30.213422 18.693784 0.000140 -0.000066 -0.000070 df C 22.358873 31.209715 19.931312 -0.000218 -0.000169 -0.000108 df C 23.344723 32.252513 7.715997 0.000079 -0.000246 -0.000036 df C 11.755690 29.357563 6.276730 0.000127 -0.000114 0.000107 df C 22.220474 22.025173 2.772660 0.000035 0.000295 0.000060 df C 29.929727 29.409518 8.037331 0.000584 0.000116 0.000398 df C 31.309352 27.603436 18.609908 0.000053 0.000297 -0.000030 df C 22.527125 21.410304 23.723792 0.000400 0.000086 -0.000174 df C 32.878134 20.590434 18.842344 0.000078 0.000044 0.000080 df C 27.790210 9.690248 20.065461 -0.000178 0.000116 -0.000187 df C 28.243775 8.299802 7.767632 -0.000042 -0.000258 -0.000186 df C 31.610117 19.830183 6.521656 -0.000036 0.000278 -0.000049 df C 19.973770 14.564252 2.775515 0.000022 -0.000085 0.000498 df C 22.414407 4.080612 7.918922 -0.000072 0.000028 0.000223 df C 20.216916 3.691979 18.405304 -0.000193 0.000137 0.000219 df C 19.208280 14.316534 23.691803 -0.000220 -0.000065 0.000015 df H 4.339875 14.479772 6.452094 -0.000038 -0.000007 0.000010 df H 6.226795 17.309192 6.482363 -0.000026 -0.000009 0.000099 df H 3.504282 17.038525 8.507158 -0.000066 -0.000143 0.000043 df H 13.135545 6.969961 8.262233 -0.000108 0.000051 0.000002 df H 15.247204 6.624477 5.641296 -0.000072 0.000124 0.000040 df H 11.894845 6.861659 5.099192 -0.000054 0.000048 0.000069 df H 5.557542 14.397874 21.194869 0.000017 0.000116 0.000133 df H 5.978562 15.500401 18.004707 0.000038 0.000098 0.000004 df H 5.966376 17.717947 20.561486 -0.000023 0.000054 0.000032 df H 14.016416 4.186603 18.029355 -0.000032 0.000014 0.000001 df H 11.754838 5.606888 20.110481 0.000064 0.000036 -0.000007 df H 14.910825 6.856534 19.940792 0.000102 -0.000087 -0.000116 df H 5.075157 25.500977 20.530370 -0.000010 0.000015 -0.000021 df H 3.181855 25.200049 17.731827 0.000033 -0.000042 0.000233 df H 5.982781 27.108186 17.681047 -0.000054 -0.000041 -0.000140 df H 3.919992 21.301756 8.629154 0.000029 -0.000218 -0.000172 df H 4.174821 23.329525 5.925221 0.000021 -0.000309 -0.000009 df H 2.988124 24.551956 8.864595 0.000004 -0.000236 0.000149 df H 13.261843 20.524857 1.197787 -0.000034 -0.000047 -0.000004 df H 16.209258 19.083986 2.053912 -0.000041 0.000019 0.000023 df H 15.257437 22.003203 3.515619 -0.000091 0.000022 -0.000049 df H 16.672245 20.549186 24.451787 -0.000006 -0.000024 -0.000077 df H 14.086092 18.989130 22.897252 -0.000017 0.000043 -0.000025 df H 13.481453 21.403549 25.211509 0.000157 0.000093 0.000036 df H 10.407800 28.486666 19.839832 0.000005 0.000035 -0.000009 df H 8.544035 30.462132 17.790378 -0.000002 -0.000055 -0.000018 df H 10.804296 31.863483 19.881158 -0.000097 0.000008 -0.000021 df H 22.372706 31.754837 17.934085 0.000076 -0.000068 -0.000008 df H 24.284091 30.724265 20.526878 0.000001 0.000055 0.000058 df H 21.619721 32.760658 21.093389 0.000072 -0.000018 0.000055 df H 22.396299 33.663696 6.528394 -0.000001 0.000013 -0.000021 df H 23.891832 30.610100 6.576601 0.000017 0.000006 0.000021 df H 25.018201 33.107951 8.593221 -0.000064 0.000138 0.000004 df H 10.130477 28.279885 5.574397 0.000014 0.000052 -0.000085 df H 12.031730 31.067149 5.135847 -0.000009 -0.000016 -0.000003 df H 11.447800 29.859913 8.261545 -0.000042 -0.000040 -0.000001 df H 23.332175 22.998535 1.317716 -0.000034 -0.000000 -0.000020 df H 20.447900 21.334530 1.948607 0.000012 -0.000018 0.000009 df H 23.312898 20.450699 3.557936 0.000005 -0.000003 0.000009 df H 29.897550 29.509069 5.966882 -0.000323 0.000115 0.000009 df H 31.827065 29.861197 8.739408 -0.000113 -0.000048 -0.000148 df H 28.547465 30.724666 8.827934 -0.000143 -0.000008 -0.000193 df H 32.094901 29.391728 17.913341 -0.000136 -0.000122 0.000051 df H 32.391339 26.014508 17.852973 0.000017 -0.000035 -0.000074 df H 31.360760 27.571403 20.682100 0.000117 -0.000185 0.000048 df H 21.349292 19.847551 24.407542 -0.000090 0.000017 -0.000022 df H 21.333297 22.918358 22.956509 -0.000091 -0.000155 -0.000035 df H 23.691705 22.137044 25.278386 -0.000002 -0.000104 0.000024 df H 34.003998 22.076924 17.935882 -0.000076 0.000045 -0.000029 df H 34.107704 19.421118 20.035649 -0.000001 -0.000007 -0.000065 df H 31.363748 21.432868 19.980057 0.000030 0.000003 -0.000012 df H 28.283149 9.385686 18.077841 0.000046 0.000044 0.000039 df H 26.410849 8.264415 20.667379 0.000004 -0.000020 0.000114 df H 29.488722 9.587513 21.251100 -0.000013 -0.000020 0.000070 df H 28.146947 6.437776 8.675122 0.000079 0.000112 0.000093 df H 29.936671 8.398308 6.573789 -0.000028 0.000041 -0.000030 df H 26.545975 8.636311 6.626863 -0.000011 -0.000002 0.000122 df H 31.520083 21.808072 5.909661 -0.000118 -0.000144 -0.000002 df H 32.967685 18.780469 5.356863 0.000014 -0.000034 0.000015 df H 32.163262 19.748671 8.514884 0.000039 -0.000099 -0.000025 df H 20.324194 13.202016 1.251122 0.000044 0.000040 -0.000123 df H 20.166369 16.492010 2.039874 0.000050 -0.000040 -0.000144 df H 18.078496 14.281376 3.559446 0.000085 0.000049 -0.000036 df H 22.441858 3.994409 5.847645 0.000158 -0.000016 -0.000008 df H 21.827259 2.249630 8.694864 -0.000020 0.000013 -0.000071 df H 24.286910 4.582648 8.631396 0.000087 0.000002 0.000002 df H 20.311738 3.509535 20.468675 -0.000011 -0.000001 -0.000082 df H 21.239455 2.125244 17.510008 -0.000076 -0.000101 -0.000093 df H 18.248574 3.695460 17.779228 0.000055 -0.000062 -0.000147 df H 21.081701 14.728900 22.911064 0.000021 -0.000023 0.000001 df H 19.361951 12.870765 25.169862 0.000067 0.000073 -0.000102 df H 18.360072 16.035980 24.480580 0.000039 -0.000004 0.000017 df binding energy -20.8658110Ha -567.78785eV -13093.756kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.4743012Ha Electrostatic = -1.6701008Ha Exchange-correlation = 7.3714040Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3987351Ha ===================== Total DFT-D energy = -18979.0482210Ha Total Energy Binding E Time Iter Ef -18979.048221Ha -20.8658110Ha 23.3m 14 Df binding energy extrapolated to T=0K -20.8658110 Ha -567.78785 eV Evaluating last optimization step: Predicted energy change = -0.449E-04 Ha Actual energy change = -0.646E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.912326 11.218783 9.367638 2 S 7.883803 12.316920 11.266416 3 Au 8.398195 9.801485 4.627665 4 S 6.886737 9.674556 2.736491 5 Au 9.527538 12.875787 7.016840 6 Au 11.383721 13.586964 8.991847 7 Au 7.588565 12.962089 5.002645 8 Au 7.711820 8.144832 6.994338 9 Au 6.176986 9.416861 8.955691 10 Au 8.675441 6.422008 5.020701 11 Au 12.320251 11.871584 7.038125 12 Au 14.732322 10.854498 7.746392 13 Au 11.792845 14.408861 6.264765 14 Au 13.777634 10.618562 5.048605 15 Au 7.195588 11.071303 6.987712 16 S 5.252043 8.193863 10.820911 17 S 15.064672 9.758342 3.188305 18 Au 12.742376 8.949454 7.036606 19 Au 11.560793 10.275749 9.390746 20 S 13.038185 10.635992 11.270142 21 Au 10.647859 11.492267 4.649590 22 S 11.308301 12.874791 2.766958 23 Au 12.423068 6.987445 9.002660 24 S 11.207187 16.590970 5.438294 25 S 10.777384 15.037181 10.827492 26 Au 10.471915 7.048952 7.035136 27 S 13.939460 6.777627 10.872563 28 Au 12.929294 6.218775 6.278892 29 S 15.108982 5.638915 5.449220 30 S 16.718938 9.836992 8.632644 31 Au 8.386747 5.468862 7.722398 32 S 6.516137 4.242613 8.610721 33 S 7.303330 5.780016 3.133896 34 S 7.708885 14.476146 3.122672 35 Au 9.414353 8.455774 9.382530 36 S 9.020181 6.954634 11.238635 37 Au 10.995530 8.701473 4.655052 38 S 11.868382 7.486198 2.750482 39 Au 6.884138 13.667992 7.699048 40 Au 5.260108 9.351542 6.229167 41 S 3.679628 7.732455 5.394839 42 S 6.756157 15.912473 8.555329 43 Au 5.866532 6.227865 9.692038 44 Au 5.494920 6.728218 4.292590 45 Au 8.776171 15.479102 9.678515 46 Au 9.428916 15.542129 4.319209 47 Au 15.328768 8.299503 9.739277 48 Au 15.096151 7.706830 4.334553 49 Au 11.269499 5.463734 3.795273 50 S 10.597924 3.395218 4.693946 51 Au 11.038548 3.737893 6.981677 52 Au 10.264620 5.266823 10.170519 53 S 11.554409 3.510611 9.269386 54 Au 13.353680 13.325983 3.838823 55 S 15.468188 13.831161 4.744939 56 Au 14.933027 14.005046 7.029970 57 Au 13.925563 12.540163 10.212471 58 S 14.810042 14.532521 9.319870 59 Au 5.443541 11.199098 3.798510 60 S 3.983158 12.810219 4.703655 61 Au 4.087760 12.269943 6.994543 62 Au 5.801390 12.155847 10.182625 63 S 3.635930 11.935429 9.284072 64 Au 9.992990 9.988306 7.009799 65 C 2.689112 8.476099 4.037295 66 C 7.131320 3.961225 3.326510 67 C 3.438238 8.359737 10.576713 68 C 7.077089 3.159714 9.984576 69 C 2.705182 13.443831 9.768540 70 C 2.286332 12.290291 4.228853 71 C 7.727463 10.687215 1.452899 72 C 7.807661 10.994612 12.541669 73 C 5.500193 15.988254 9.892325 74 C 11.831806 16.515470 10.547196 75 C 12.353496 17.067295 4.083130 76 C 6.220843 15.535353 3.321502 77 C 11.758568 11.655220 1.467228 78 C 15.838129 15.562847 4.253172 79 C 16.568195 14.607109 9.847939 80 C 11.920841 11.329845 12.554090 81 C 17.398359 10.895989 9.970939 82 C 14.705946 5.127858 10.618185 83 C 14.945962 4.392066 4.110454 84 C 16.727353 10.493681 3.451112 85 C 10.569664 7.707070 1.468739 86 C 11.861194 2.159367 4.190513 87 C 10.698331 1.953711 9.739668 88 C 10.164584 7.575984 12.537162 89 H 2.296563 7.662366 3.414301 90 H 3.295078 9.159630 3.430319 91 H 1.854386 9.016399 4.501794 92 H 6.951031 3.688345 4.372185 93 H 8.068473 3.505522 2.985245 94 H 6.294481 3.631034 2.698376 95 H 2.940925 7.619027 11.215842 96 H 3.163719 8.202459 9.527680 97 H 3.157270 9.375934 10.880670 98 H 7.417168 2.215455 9.540724 99 H 6.220392 2.967037 10.642008 100 H 7.890469 3.628322 10.552213 101 H 2.685657 13.494536 10.864204 102 H 1.683765 13.335291 9.383279 103 H 3.165952 14.345034 9.356407 104 H 2.074370 11.272404 4.566352 105 H 2.209220 12.345453 3.135492 106 H 1.581247 12.992336 4.690942 107 H 7.017865 10.861287 0.633842 108 H 8.577570 10.098810 1.086883 109 H 8.073888 11.643593 1.860386 110 H 8.822572 10.874161 12.939329 111 H 7.454039 10.048615 12.116704 112 H 7.134078 11.326270 13.341356 113 H 5.507571 15.074494 10.498787 114 H 4.521309 16.119866 9.414263 115 H 5.717387 16.861429 10.520656 116 H 11.839126 16.803936 9.490309 117 H 12.850588 16.258581 10.862356 118 H 11.440664 17.336194 11.162141 119 H 11.851611 17.814061 3.454677 120 H 12.643013 16.198167 3.480187 121 H 13.239062 17.519973 4.547337 122 H 5.360818 14.965071 2.949844 123 H 6.366917 16.440027 2.717773 124 H 6.057915 15.801185 4.371821 125 H 12.346855 12.170300 0.697305 126 H 10.820563 11.289747 1.031158 127 H 12.336655 10.822044 1.882779 128 H 15.821102 15.615527 3.157538 129 H 16.842157 15.801865 4.624696 130 H 15.106668 16.258793 4.671542 131 H 16.983890 15.553432 9.479332 132 H 17.140759 13.766285 9.447387 133 H 16.595400 14.590158 10.944496 134 H 11.297559 10.502872 12.915915 135 H 11.289094 12.127873 12.148061 136 H 12.537110 11.714419 13.376746 137 H 17.994141 11.682605 9.491260 138 H 18.049020 10.277213 10.602409 139 H 16.596981 11.341785 10.572991 140 H 14.966798 4.966691 9.566381 141 H 13.976019 4.373340 10.936706 142 H 15.604760 5.073493 11.245598 143 H 14.894723 3.406725 4.590677 144 H 15.841804 4.444193 3.478699 145 H 14.047525 4.570139 3.506785 146 H 16.679709 11.540335 3.127258 147 H 17.445748 9.938196 2.834730 148 H 17.020065 10.450547 4.505883 149 H 10.755100 6.986206 0.662065 150 H 10.671583 8.727196 1.079455 151 H 9.566728 7.557379 1.883578 152 H 11.875720 2.113750 3.094440 153 H 11.550488 1.190453 4.601124 154 H 12.852079 2.425033 4.567538 155 H 10.748509 1.857166 10.831556 156 H 11.239436 1.124631 9.265897 157 H 9.656730 1.955553 9.408362 158 H 11.155956 7.794198 12.124013 159 H 10.245903 6.810915 13.319318 160 H 9.715732 8.485875 12.954565 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.374E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.184589 Norm of Displacement of Cartesian Coordinates: 0.130114 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 54 -18979.0482210 -0.0000646 0.000461 0.021269 Step 54 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.646155E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.460798E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.212695E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.649335Ha -20.4669246Ha 1.51E-02 23.4m 1 Ef -18978.642131Ha -20.4597210Ha 1.18E-02 23.4m 2 Ef -18978.650275Ha -20.4678648Ha 2.44E-03 23.4m 3 Ef -18978.649641Ha -20.4672310Ha 1.17E-03 23.4m 4 Ef -18978.649554Ha -20.4671439Ha 8.27E-04 23.4m 5 Ef -18978.649517Ha -20.4671070Ha 5.58E-04 23.5m 6 Ef -18978.649517Ha -20.4671070Ha 9.06E-05 23.5m 7 Ef -18978.649537Ha -20.4671274Ha 3.85E-05 23.5m 8 Ef -18978.649542Ha -20.4671316Ha 1.80E-05 23.5m 9 Ef -18978.649543Ha -20.4671329Ha 1.09E-05 23.5m 10 Ef -18978.649544Ha -20.4671339Ha 6.23E-06 23.6m 11 Ef -18978.649545Ha -20.4671351Ha 2.17E-06 23.6m 12 Ef -18978.649546Ha -20.4671356Ha 9.32E-07 23.6m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16634Ha -4.526eV Energy of Lowest Unoccupied Molecular Orbital: -0.11460Ha -3.118eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.841358 21.198789 17.699940 -0.000707 -0.001508 -0.000079 df S 14.896655 23.270940 21.291015 0.000461 0.000545 0.000184 df Au 15.871824 18.521176 8.745809 -0.000072 0.001577 -0.000077 df S 13.015648 18.284583 5.169840 0.000006 -0.000488 -0.000244 df Au 18.003368 24.331881 13.259489 -0.000232 -0.000031 -0.000002 df Au 21.511510 25.673770 16.994026 0.001718 0.003043 0.001359 df Au 14.336969 24.486175 9.456582 -0.001462 0.002317 -0.000991 df Au 14.568389 15.390046 13.215558 -0.000163 -0.000065 0.000168 df Au 11.663541 17.787334 16.925161 -0.003285 -0.000621 0.001252 df Au 16.397574 12.139942 9.484781 -0.001634 -0.002723 -0.001455 df Au 23.283545 22.431828 13.303023 0.000055 0.000608 -0.000535 df Au 27.842729 20.511743 14.637372 -0.002798 -0.000733 0.001185 df Au 22.287197 27.226231 11.838987 -0.001361 -0.003755 -0.001583 df Au 26.035255 20.069364 9.540404 0.002649 0.000697 -0.000629 df Au 13.595576 20.914945 13.208086 -0.000852 -0.000068 -0.000304 df S 9.916280 15.484660 20.455840 -0.000582 -0.000421 0.000214 df S 28.462906 18.435956 6.024545 0.000376 -0.000448 -0.000208 df Au 24.081335 16.912380 13.298937 -0.000004 0.000127 -0.000046 df Au 21.845278 19.415327 17.747140 -0.000742 0.001452 0.000109 df S 24.637572 20.102307 21.298097 0.000246 -0.000365 -0.000178 df Au 20.123135 21.718434 8.789782 0.001352 -0.000941 -0.000006 df S 21.373219 24.328396 5.228898 -0.000867 0.000906 -0.000157 df Au 23.481697 13.203862 17.013922 0.002103 -0.002511 0.001376 df S 21.184927 31.351714 10.279010 -0.000241 0.000401 0.000034 df S 20.360467 28.411383 20.461065 -0.000130 0.000418 -0.000073 df Au 19.790234 13.322493 13.296573 0.000450 -0.000747 0.000050 df S 26.344169 12.810854 20.548281 0.000360 -0.000718 0.000160 df Au 24.432241 11.750869 11.866737 -0.002464 0.002942 -0.001071 df S 28.549891 10.653719 10.295470 -0.000186 0.000276 -0.000111 df S 31.598231 18.592045 16.313610 0.000135 0.000049 0.000009 df Au 15.848160 10.336210 14.590141 0.001408 0.002794 0.001152 df S 12.313951 8.022604 16.274652 0.000316 -0.000270 0.000198 df S 13.799885 10.936587 5.918628 -0.000586 -0.000133 -0.000033 df S 14.573152 27.347708 5.905353 -0.000564 0.000228 -0.000251 df Au 17.787538 15.978324 17.727723 0.001546 0.000241 0.000434 df S 17.046706 13.142725 21.239850 -0.000614 -0.000046 -0.000040 df Au 20.781607 16.443180 8.796636 -0.001511 -0.000768 -0.000262 df S 22.430776 14.145916 5.195546 0.000801 0.000442 0.000032 df Au 13.005473 25.821377 14.552825 0.001787 -0.002024 0.000782 df Au 9.932774 17.670441 11.771701 0.004247 0.001105 -0.001324 df S 6.946011 14.614217 10.187537 0.000080 0.000085 0.000052 df S 12.760234 30.063895 16.169130 -0.000427 0.000084 0.000167 df Au 11.080164 11.771954 18.317270 0.000064 0.000328 -0.000050 df Au 10.377088 12.720134 8.105222 0.000140 -0.000051 0.000031 df Au 16.578856 29.246153 18.289416 0.000319 -0.000100 0.000213 df Au 17.825262 29.365850 8.162809 0.000554 -0.000385 0.000378 df Au 28.971095 15.687644 18.405675 -0.000170 0.000348 -0.000189 df Au 28.527217 14.560204 8.189618 -0.000143 0.000022 0.000180 df Au 21.292013 10.327359 7.171937 0.000389 -0.000345 -0.000212 df S 20.020105 6.418293 8.867530 -0.000072 0.000217 0.000155 df Au 20.856182 7.061986 13.189461 0.000075 -0.000185 0.000056 df Au 19.399264 9.955480 19.219025 0.000100 -0.000195 -0.000004 df S 21.837808 6.639530 17.510087 -0.000128 0.000183 -0.000238 df Au 25.239794 25.184743 7.251338 0.000516 -0.000994 -0.000127 df S 29.239720 26.133373 8.960997 -0.000160 0.000629 0.000101 df Au 28.225754 26.458365 13.279186 -0.000153 -0.000037 -0.000074 df Au 26.310634 23.699997 19.299091 0.000175 -0.000324 0.000314 df S 27.986391 27.459304 17.604320 -0.000184 -0.000092 -0.000116 df Au 10.289280 21.164823 7.177454 -0.000288 -0.000224 0.000008 df S 7.525174 24.204886 8.889910 0.000072 -0.000033 -0.000006 df Au 7.721245 23.180653 13.216228 -0.000037 -0.000139 -0.000012 df Au 10.959686 22.966108 19.247456 -0.000279 0.000344 0.000246 df S 6.870601 22.545799 17.541484 0.000231 -0.000136 -0.000286 df Au 18.883866 18.874673 13.247351 0.000160 0.000068 0.000073 df C 5.079685 16.025773 7.620605 0.000080 0.000223 -0.000212 df C 13.472115 7.498374 6.279583 0.000497 -0.000351 -0.000125 df C 6.488143 15.801058 19.998776 -0.000001 -0.000068 -0.000231 df C 13.377696 5.976973 18.870491 -0.000140 -0.000014 0.000061 df C 5.106868 25.394203 18.458344 0.000073 0.000322 0.000192 df C 4.319237 23.225194 7.987026 -0.000070 0.000623 0.000158 df C 14.606573 20.198489 2.746559 0.000067 -0.000312 0.000195 df C 14.755437 20.770870 23.699492 -0.000254 0.000126 0.000092 df C 10.386438 30.211999 18.695986 -0.000133 0.000013 -0.000077 df C 22.355850 31.205332 19.939474 0.000003 -0.000086 -0.000194 df C 23.352168 32.251216 7.718267 0.000265 -0.000283 0.000016 df C 11.761870 29.351125 6.278919 -0.000058 -0.000287 0.000100 df C 22.223799 22.022866 2.773945 0.000009 0.000276 0.000105 df C 29.941772 29.406321 8.036959 0.000606 0.000058 0.000346 df C 31.307266 27.605569 18.609840 0.000194 0.000127 0.000257 df C 22.527286 21.413550 23.726537 0.000359 0.000064 0.000027 df C 32.877649 20.597182 18.842303 -0.000003 0.000282 0.000018 df C 27.794788 9.694176 20.073978 -0.000152 0.000240 -0.000163 df C 28.238957 8.298780 7.763549 0.000016 -0.000347 -0.000305 df C 31.608358 19.820543 6.522318 -0.000005 0.000401 0.000139 df C 19.980239 14.564607 2.769701 0.000053 0.000055 0.000407 df C 22.404247 4.082434 7.909315 -0.000039 0.000026 0.000158 df C 20.228418 3.694121 18.404628 -0.000137 0.000121 0.000237 df C 19.205875 14.321190 23.693488 -0.000218 -0.000084 -0.000029 df H 4.333279 14.490411 6.442923 -0.000059 -0.000025 -0.000009 df H 6.229591 17.313885 6.474342 -0.000004 -0.000022 0.000080 df H 3.505389 17.051221 8.498482 -0.000050 -0.000170 0.000071 df H 13.130790 6.982017 8.255258 -0.000167 0.000060 -0.000023 df H 15.241506 6.635374 5.632865 -0.000082 0.000103 0.000020 df H 11.888779 6.877602 5.093385 -0.000098 0.000055 0.000101 df H 5.549529 14.402837 21.209342 0.000025 0.000105 0.000148 df H 5.966643 15.501408 18.017573 0.000057 0.000037 0.000026 df H 5.959754 17.722015 20.572739 -0.000012 0.000010 0.000067 df H 14.013254 4.190034 18.031931 -0.000069 0.000025 -0.000005 df H 11.762530 5.619711 20.119721 0.000059 0.000108 0.000041 df H 14.920330 6.861015 19.936638 0.000103 -0.000070 -0.000104 df H 5.078737 25.495831 20.528625 0.000021 0.000037 -0.000020 df H 3.174500 25.182366 17.737062 -0.000060 -0.000050 0.000138 df H 5.970804 27.096088 17.669489 -0.000089 -0.000107 -0.000216 df H 3.915044 21.303396 8.627116 0.000044 -0.000178 -0.000147 df H 4.177696 23.327235 5.920526 0.000015 -0.000292 -0.000010 df H 2.987533 24.555257 8.856211 0.000008 -0.000215 0.000158 df H 13.269671 20.518241 1.193358 -0.000046 -0.000033 0.000020 df H 16.220336 19.092051 2.063351 -0.000016 0.000042 0.000053 df H 15.250315 22.010787 3.513916 -0.000187 0.000064 -0.000083 df H 16.672977 20.547023 24.452862 -0.000029 -0.000044 -0.000103 df H 14.093272 18.982039 22.894099 0.000059 0.000029 -0.000053 df H 13.479063 21.393402 25.209323 0.000165 0.000066 0.000011 df H 10.395298 28.483916 19.840204 0.000042 0.000032 0.000028 df H 8.538161 30.468742 17.792466 0.000091 -0.000037 -0.000018 df H 10.804688 31.858788 19.885156 -0.000029 -0.000023 -0.000020 df H 22.370391 31.755235 17.943746 0.000011 -0.000071 0.000024 df H 24.279797 30.717188 20.536495 -0.000048 0.000065 0.000117 df H 21.616018 32.753157 21.105260 0.000067 -0.000042 0.000080 df H 22.404926 33.665397 6.533076 -0.000029 0.000021 -0.000044 df H 23.894298 30.609486 6.575557 -0.000066 0.000031 -0.000032 df H 25.027527 33.102778 8.595324 -0.000088 0.000147 -0.000008 df H 10.135786 28.273615 5.578859 0.000052 0.000073 -0.000095 df H 12.039174 31.059123 5.135791 0.000015 0.000035 0.000034 df H 11.456578 29.858012 8.263008 0.000035 0.000051 -0.000016 df H 23.330656 22.996864 1.315649 -0.000060 0.000003 -0.000048 df H 20.451103 21.328653 1.953069 0.000018 0.000004 -0.000024 df H 23.320780 20.451265 3.558704 0.000040 0.000015 0.000022 df H 29.918074 29.507543 5.966455 -0.000331 0.000121 0.000005 df H 31.836088 29.858231 8.747814 -0.000042 -0.000042 -0.000113 df H 28.555020 30.719492 8.823322 -0.000207 -0.000033 -0.000160 df H 32.095716 29.388540 17.901295 -0.000045 -0.000019 -0.000036 df H 32.390193 26.011478 17.865604 0.000001 0.000037 -0.000155 df H 31.352156 27.589213 20.682068 0.000053 -0.000145 -0.000014 df H 21.349527 19.851329 24.411220 -0.000103 0.000052 -0.000059 df H 21.333384 22.921638 22.959334 -0.000081 -0.000144 -0.000045 df H 23.693774 22.141141 25.279132 0.000009 -0.000081 -0.000032 df H 34.011281 22.077627 17.935766 -0.000030 -0.000034 -0.000037 df H 34.100082 19.428226 20.043695 0.000015 -0.000023 -0.000002 df H 31.360959 21.444467 19.973113 0.000032 -0.000090 0.000032 df H 28.285237 9.384425 18.086561 0.000008 0.000019 0.000034 df H 26.417473 8.268483 20.681362 -0.000011 -0.000029 0.000136 df H 29.494723 9.595762 21.257824 -0.000021 -0.000010 0.000068 df H 28.125677 6.437620 8.671068 0.000020 0.000128 0.000113 df H 29.938114 8.388059 6.578201 -0.000031 0.000055 -0.000023 df H 26.548487 8.644875 6.614844 -0.000029 -0.000003 0.000079 df H 31.523177 21.800072 5.914967 -0.000054 -0.000146 -0.000037 df H 32.963046 18.770732 5.353962 0.000045 -0.000044 -0.000028 df H 32.162550 19.731365 8.514841 0.000057 -0.000167 -0.000046 df H 20.326633 13.194812 1.251236 0.000013 -0.000009 -0.000079 df H 20.180341 16.489056 2.027542 0.000058 -0.000051 -0.000131 df H 18.083389 14.290024 3.552845 0.000080 -0.000009 -0.000046 df H 22.432959 4.003819 5.837824 0.000143 0.000012 -0.000019 df H 21.813899 2.249530 8.678444 -0.000001 -0.000001 -0.000056 df H 24.276857 4.578404 8.625700 0.000058 -0.000017 0.000037 df H 20.321911 3.516485 20.468490 -0.000034 -0.000009 -0.000068 df H 21.256342 2.128628 17.513388 -0.000073 -0.000114 -0.000084 df H 18.260490 3.690371 17.776777 0.000051 -0.000076 -0.000181 df H 21.076413 14.744183 22.911721 -0.000022 0.000033 -0.000024 df H 19.366108 12.874184 25.169684 0.000012 0.000050 -0.000047 df H 18.350336 16.035419 24.485395 0.000016 -0.000035 -0.000010 df binding energy -20.8658660Ha -567.78934eV -13093.790kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.4639468Ha Electrostatic = -1.6798783Ha Exchange-correlation = 7.3707673Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3987304Ha ===================== Total DFT-D energy = -18979.0482760Ha Total Energy Binding E Time Iter Ef -18979.048276Ha -20.8658660Ha 23.7m 14 Df binding energy extrapolated to T=0K -20.8658660 Ha -567.78934 eV Evaluating last optimization step: Predicted energy change = -0.374E-04 Ha Actual energy change = -0.550E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.912063 11.217916 9.366405 2 S 7.882970 12.314451 11.266720 3 Au 8.399007 9.800984 4.628083 4 S 6.887585 9.675785 2.735761 5 Au 9.526972 12.875877 7.016620 6 Au 11.383401 13.585974 8.992851 7 Au 7.586797 12.957526 5.004208 8 Au 7.709259 8.144061 6.993372 9 Au 6.172080 9.412652 8.956409 10 Au 8.677223 6.424180 5.019130 11 Au 12.321121 11.870412 7.039657 12 Au 14.733738 10.854347 7.745763 13 Au 11.793877 14.407501 6.264922 14 Au 13.777264 10.620250 5.048564 15 Au 7.194469 11.067712 6.989418 16 S 5.247469 8.194129 10.824765 17 S 15.061921 9.755888 3.188052 18 Au 12.743294 8.949646 7.037495 19 Au 11.560023 10.274149 9.391382 20 S 13.037642 10.637683 11.270467 21 Au 10.648705 11.492900 4.651353 22 S 11.310221 12.874033 2.767014 23 Au 12.425979 6.987183 9.003380 24 S 11.210581 16.590613 5.439418 25 S 10.774295 15.034656 10.827529 26 Au 10.472541 7.049960 7.036243 27 S 13.940734 6.779212 10.873682 28 Au 12.928985 6.218292 6.279607 29 S 15.107952 5.637705 5.448128 30 S 16.721064 9.838486 8.632791 31 Au 8.386485 5.469687 7.720770 32 S 6.516262 4.245379 8.612175 33 S 7.302585 5.787393 3.132003 34 S 7.711780 14.471784 3.124978 35 Au 9.412760 8.455365 9.381107 36 S 9.020729 6.954831 11.239645 37 Au 10.997153 8.701356 4.654979 38 S 11.869856 7.485696 2.749365 39 Au 6.882200 13.664084 7.701023 40 Au 5.256198 9.350794 6.229316 41 S 3.675671 7.733510 5.391012 42 S 6.752425 15.909128 8.556335 43 Au 5.863370 6.229450 9.693082 44 Au 5.491319 6.731205 4.289099 45 Au 8.773153 15.476397 9.678342 46 Au 9.432723 15.539739 4.319572 47 Au 15.330843 8.301544 9.739864 48 Au 15.095953 7.704928 4.333759 49 Au 11.267248 5.465003 3.795225 50 S 10.594184 3.396414 4.692495 51 Au 11.036616 3.737042 6.979562 52 Au 10.265648 5.268213 10.170270 53 S 11.556070 3.513488 9.265939 54 Au 13.356324 13.327192 3.837243 55 S 15.472994 13.829186 4.741955 56 Au 14.936426 14.001164 7.027042 57 Au 13.922988 12.541498 10.212639 58 S 14.809760 14.530838 9.315805 59 Au 5.444852 11.199942 3.798145 60 S 3.982151 12.808674 4.704338 61 Au 4.085907 12.266674 6.993727 62 Au 5.799616 12.153141 10.185315 63 S 3.635765 11.930723 9.282554 64 Au 9.992911 9.988047 7.010196 65 C 2.688053 8.480474 4.032651 66 C 7.129136 3.967968 3.323012 67 C 3.433377 8.361560 10.582896 68 C 7.079172 3.162878 9.985834 69 C 2.702438 13.438034 9.767735 70 C 2.285642 12.290244 4.226552 71 C 7.729465 10.688580 1.453416 72 C 7.808241 10.991471 12.541231 73 C 5.496266 15.987501 9.893490 74 C 11.830206 16.513150 10.551515 75 C 12.357435 17.066609 4.084331 76 C 6.224113 15.531946 3.322661 77 C 11.760328 11.653999 1.467909 78 C 15.844504 15.561155 4.252976 79 C 16.567092 14.608238 9.847903 80 C 11.920927 11.331563 12.555543 81 C 17.398103 10.899559 9.970917 82 C 14.708369 5.129937 10.622692 83 C 14.943412 4.391525 4.108293 84 C 16.726423 10.488580 3.451462 85 C 10.573087 7.707258 1.465663 86 C 11.855817 2.160331 4.185429 87 C 10.704418 1.954845 9.739310 88 C 10.163311 7.578447 12.538054 89 H 2.293072 7.667995 3.409448 90 H 3.296558 9.162113 3.426074 91 H 1.854972 9.023118 4.497203 92 H 6.948515 3.694724 4.368494 93 H 8.065458 3.511289 2.980784 94 H 6.291271 3.639470 2.695303 95 H 2.936684 7.621653 11.223501 96 H 3.157412 8.202992 9.534489 97 H 3.153766 9.378086 10.886625 98 H 7.415495 2.217271 9.542087 99 H 6.224463 2.973823 10.646898 100 H 7.895499 3.630693 10.550015 101 H 2.687552 13.491813 10.863280 102 H 1.679873 13.325934 9.386049 103 H 3.159613 14.338632 9.350291 104 H 2.071752 11.273272 4.565273 105 H 2.210741 12.344241 3.133007 106 H 1.580934 12.994083 4.686505 107 H 7.022008 10.857786 0.631498 108 H 8.583432 10.103078 1.091879 109 H 8.070119 11.647607 1.859484 110 H 8.822960 10.873016 12.939897 111 H 7.457838 10.044863 12.115035 112 H 7.132813 11.320901 13.340199 113 H 5.500955 15.073039 10.498984 114 H 4.518200 16.123364 9.415368 115 H 5.717595 16.858945 10.522771 116 H 11.837901 16.804147 9.495421 117 H 12.848315 16.254836 10.867445 118 H 11.438704 17.332224 11.168423 119 H 11.856176 17.814961 3.457155 120 H 12.644318 16.197842 3.479635 121 H 13.243997 17.517236 4.548449 122 H 5.363627 14.961753 2.952205 123 H 6.370857 16.435780 2.717744 124 H 6.062560 15.800180 4.372596 125 H 12.346051 12.169416 0.696211 126 H 10.822258 11.286637 1.033520 127 H 12.340825 10.822343 1.883185 128 H 15.831963 15.614719 3.157312 129 H 16.846932 15.800296 4.629144 130 H 15.110666 16.256055 4.669101 131 H 16.984321 15.551746 9.472957 132 H 17.140152 13.764681 9.454070 133 H 16.590846 14.599583 10.944479 134 H 11.297683 10.504871 12.917861 135 H 11.289141 12.129608 12.149556 136 H 12.538205 11.716587 13.377141 137 H 17.997995 11.682977 9.491199 138 H 18.044986 10.280974 10.606666 139 H 16.595505 11.347923 10.569316 140 H 14.967903 4.966024 9.570996 141 H 13.979525 4.375493 10.944105 142 H 15.607935 5.077858 11.249156 143 H 14.883467 3.406642 4.588532 144 H 15.842568 4.438769 3.481034 145 H 14.048854 4.574671 3.500425 146 H 16.681347 11.536102 3.130066 147 H 17.443293 9.933044 2.833195 148 H 17.019688 10.441389 4.505860 149 H 10.756391 6.982394 0.662126 150 H 10.678977 8.725632 1.072929 151 H 9.569318 7.561955 1.880085 152 H 11.871011 2.118730 3.089243 153 H 11.543418 1.190400 4.592435 154 H 12.846760 2.422787 4.564524 155 H 10.753892 1.860844 10.831458 156 H 11.248372 1.126421 9.267686 157 H 9.663035 1.952860 9.407065 158 H 11.153158 7.802285 12.124361 159 H 10.248103 6.812725 13.319223 160 H 9.710580 8.485578 12.957113 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.395E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.220737 Norm of Displacement of Cartesian Coordinates: 0.144263 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 55 -18979.0482760 -0.0000550 0.000446 0.026825 Step 55 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.549974E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.445811E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.268251E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.649324Ha -20.4669135Ha 1.51E-02 23.8m 1 Ef -18978.642177Ha -20.4597673Ha 1.18E-02 23.8m 2 Ef -18978.650312Ha -20.4679024Ha 2.43E-03 23.8m 3 Ef -18978.649687Ha -20.4672772Ha 1.17E-03 23.8m 4 Ef -18978.649600Ha -20.4671898Ha 8.25E-04 23.9m 5 Ef -18978.649564Ha -20.4671536Ha 5.59E-04 23.9m 6 Ef -18978.649564Ha -20.4671540Ha 9.07E-05 23.9m 7 Ef -18978.649584Ha -20.4671744Ha 3.86E-05 23.9m 8 Ef -18978.649589Ha -20.4671786Ha 1.81E-05 23.9m 9 Ef -18978.649590Ha -20.4671799Ha 1.09E-05 24.0m 10 Ef -18978.649591Ha -20.4671808Ha 6.39E-06 24.0m 11 Ef -18978.649592Ha -20.4671820Ha 2.22E-06 24.0m 12 Ef -18978.649593Ha -20.4671825Ha 9.48E-07 24.0m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16633Ha -4.526eV Energy of Lowest Unoccupied Molecular Orbital: -0.11465Ha -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 16.841513 21.198356 17.698515 -0.000669 -0.001617 -0.000177 df S 14.895396 23.267657 21.290858 0.000408 0.000559 0.000123 df Au 15.872608 18.520141 8.746946 -0.000110 0.001545 -0.000025 df S 13.016380 18.287294 5.169379 -0.000124 -0.000531 -0.000237 df Au 18.002383 24.332228 13.259332 -0.000301 -0.000025 -0.000100 df Au 21.510192 25.672317 16.996704 0.001717 0.003122 0.001567 df Au 14.334212 24.475641 9.459406 -0.001496 0.002235 -0.001063 df Au 14.563432 15.389201 13.213787 -0.000134 -0.000190 0.000140 df Au 11.653556 17.777323 16.927687 -0.003350 -0.000695 0.001414 df Au 16.401385 12.146439 9.481426 -0.001594 -0.002793 -0.001577 df Au 23.285507 22.428685 13.307732 0.000157 0.000453 -0.000505 df Au 27.845747 20.510026 14.637011 -0.002875 -0.000731 0.001181 df Au 22.290160 27.223053 11.841838 -0.001376 -0.003717 -0.001550 df Au 26.034618 20.072260 9.540042 0.002653 0.000827 -0.000690 df Au 13.593452 20.907159 13.212724 -0.000719 -0.000002 -0.000327 df S 9.908362 15.484571 20.465013 -0.000570 -0.000345 0.000268 df S 28.456102 18.433065 6.022654 0.000072 -0.000597 -0.000244 df Au 24.082947 16.913397 13.301092 0.000014 0.000152 0.000058 df Au 21.844146 19.411758 17.749295 -0.000756 0.001418 -0.000000 df S 24.638702 20.107231 21.297536 0.000421 -0.000375 -0.000354 df Au 20.123409 21.720401 8.793646 0.001327 -0.000878 0.000026 df S 21.375228 24.327260 5.229867 -0.000814 0.000955 -0.000203 df Au 23.487352 13.204546 17.015605 0.002276 -0.002530 0.001502 df S 21.190978 31.349410 10.281520 -0.000122 0.000424 0.000130 df S 20.355433 28.406759 20.462001 -0.000146 0.000210 -0.000166 df Au 19.790806 13.326420 13.299534 0.000407 -0.000662 0.000094 df S 26.343095 12.813201 20.552862 0.000162 -0.000781 0.000108 df Au 24.431261 11.751312 11.868595 -0.002495 0.002948 -0.000967 df S 28.547296 10.652342 10.293190 -0.000169 0.000382 -0.000050 df S 31.600637 18.592256 16.318098 0.000126 0.000014 -0.000012 df Au 15.847231 10.339583 14.586692 0.001346 0.002827 0.001131 df S 12.314463 8.028350 16.276546 0.000323 -0.000152 0.000182 df S 13.801572 10.953584 5.913424 -0.000449 0.000169 -0.000103 df S 14.581324 27.336448 5.908838 -0.000528 0.000107 -0.000240 df Au 17.783117 15.978389 17.726027 0.001589 0.000354 0.000283 df S 17.048106 13.142866 21.241839 -0.000547 -0.000089 0.000092 df Au 20.783906 16.443125 8.796689 -0.001458 -0.000856 -0.000218 df S 22.431485 14.145145 5.193415 0.000836 0.000360 0.000029 df Au 13.002716 25.812895 14.557754 0.001791 -0.002031 0.000853 df Au 9.924452 17.669078 11.772414 0.004116 0.001113 -0.001336 df S 6.938803 14.616526 10.177668 0.000207 -0.000008 0.000124 df S 12.754195 30.056438 16.171609 -0.000338 0.000011 0.000195 df Au 11.074935 11.774529 18.319934 0.000100 0.000224 -0.000188 df Au 10.370884 12.727500 8.095024 -0.000057 -0.000155 -0.000009 df Au 16.573953 29.240798 18.289064 0.000252 -0.000080 0.000137 df Au 17.831535 29.359325 8.165027 0.000478 -0.000414 0.000301 df Au 28.972355 15.689696 18.410132 -0.000053 0.000433 -0.000236 df Au 28.528211 14.557036 8.185487 0.000078 0.000001 0.000104 df Au 21.286132 10.330807 7.173421 0.000309 -0.000299 -0.000149 df S 20.012052 6.420675 8.865064 -0.000035 0.000226 0.000264 df Au 20.851465 7.063198 13.185727 -0.000007 -0.000178 0.000073 df Au 19.401398 9.958502 19.217866 0.000038 -0.000133 0.000065 df S 21.841355 6.644788 17.503710 -0.000064 0.000172 -0.000395 df Au 25.241436 25.187328 7.251709 0.000351 -0.000880 -0.000085 df S 29.246655 26.129153 8.956452 0.000033 0.000608 0.000094 df Au 28.234420 26.454601 13.275509 -0.000157 0.000003 -0.000035 df Au 26.307567 23.705003 19.297284 0.000028 -0.000304 0.000384 df S 27.988296 27.460109 17.598248 -0.000238 -0.000185 -0.000209 df Au 10.291200 21.167673 7.176913 -0.000099 -0.000147 -0.000009 df S 7.521877 24.203478 8.889920 0.000067 -0.000083 0.000199 df Au 7.716965 23.175379 13.213431 -0.000063 -0.000079 -0.000054 df Au 10.958490 22.963038 19.248166 -0.000224 0.000490 0.000350 df S 6.871210 22.535646 17.537563 0.000286 -0.000271 -0.000529 df Au 18.883374 18.874735 13.248808 0.000147 0.000127 0.000206 df C 5.078535 16.033163 7.608519 0.000019 0.000213 -0.000248 df C 13.467861 7.514880 6.272205 0.000350 -0.000323 0.000012 df C 6.479295 15.801454 20.012748 -0.000064 0.000156 -0.000184 df C 13.381920 5.984696 18.873231 -0.000073 -0.000134 0.000018 df C 5.103260 25.381649 18.456918 0.000033 0.000295 0.000382 df C 4.317238 23.223571 7.981056 -0.000087 0.000257 0.000056 df C 14.611262 20.202207 2.749161 0.000074 -0.000302 0.000208 df C 14.755839 20.765934 23.697870 -0.000198 0.000156 0.000094 df C 10.383282 30.210288 18.701891 -0.000305 0.000067 -0.000065 df C 22.350486 31.203104 19.945518 0.000198 0.000018 -0.000184 df C 23.356983 32.249475 7.719623 0.000335 -0.000182 0.000043 df C 11.770541 29.342827 6.274422 -0.000184 -0.000310 0.000050 df C 22.224628 22.016828 2.778887 -0.000055 0.000152 0.000140 df C 29.950620 29.402649 8.036621 0.000372 0.000007 0.000176 df C 31.306530 27.606295 18.614437 0.000268 -0.000067 0.000408 df C 22.530390 21.420072 23.728657 0.000189 0.000015 0.000195 df C 32.875636 20.598561 18.848248 -0.000058 0.000385 -0.000057 df C 27.797465 9.697800 20.082787 -0.000086 0.000306 -0.000058 df C 28.233118 8.300527 7.758356 0.000028 -0.000299 -0.000304 df C 31.605797 19.811118 6.519188 0.000037 0.000326 0.000261 df C 19.984283 14.562593 2.762958 0.000094 0.000174 0.000133 df C 22.395149 4.087210 7.897699 0.000026 0.000036 -0.000001 df C 20.239176 3.696327 18.402651 -0.000041 0.000027 0.000151 df C 19.207001 14.324988 23.693510 -0.000167 -0.000060 -0.000084 df H 4.327187 14.499379 6.431873 -0.000036 -0.000029 -0.000022 df H 6.233831 17.315811 6.461312 0.000010 -0.000013 0.000038 df H 3.508038 17.065918 8.484343 -0.000028 -0.000134 0.000059 df H 13.126561 6.997818 8.247667 -0.000151 0.000036 -0.000029 df H 15.235242 6.648106 5.624229 -0.000052 0.000031 -0.000003 df H 11.883082 6.897399 5.086142 -0.000098 0.000032 0.000088 df H 5.542654 14.403530 21.225273 0.000019 0.000056 0.000104 df H 5.954995 15.498608 18.032783 0.000043 -0.000048 0.000042 df H 5.951906 17.722781 20.585583 0.000007 -0.000033 0.000062 df H 14.009935 4.194236 18.036546 -0.000118 0.000002 0.000003 df H 11.770475 5.635426 20.129616 0.000049 0.000180 0.000102 df H 14.929980 6.867924 19.932469 0.000094 -0.000037 -0.000075 df H 5.083015 25.487198 20.527055 0.000087 0.000077 -0.000015 df H 3.169224 25.165074 17.740862 -0.000115 -0.000045 0.000035 df H 5.961582 27.083520 17.661422 -0.000107 -0.000107 -0.000260 df H 3.910155 21.303561 8.623546 0.000046 -0.000087 -0.000079 df H 4.179329 23.326173 5.914410 -0.000017 -0.000145 0.000000 df H 2.985617 24.556721 8.846055 -0.000007 -0.000137 0.000126 df H 13.279119 20.516131 1.190727 -0.000030 -0.000041 0.000007 df H 16.230614 19.099503 2.073134 0.000022 0.000061 0.000063 df H 15.247687 22.017267 3.516054 -0.000217 0.000086 -0.000093 df H 16.672406 20.545958 24.454970 -0.000028 -0.000068 -0.000091 df H 14.099403 18.975903 22.890562 0.000086 0.000017 -0.000036 df H 13.474289 21.384352 25.205080 0.000112 0.000033 -0.000007 df H 10.386532 28.479981 19.842890 0.000066 0.000022 0.000053 df H 8.535176 30.477833 17.801477 0.000118 0.000000 -0.000014 df H 10.813001 31.852455 19.893441 0.000039 -0.000039 -0.000015 df H 22.363372 31.756892 17.950908 -0.000049 -0.000042 0.000037 df H 24.274485 30.714472 20.541670 -0.000072 0.000049 0.000125 df H 21.608897 32.748025 21.114030 0.000031 -0.000037 0.000058 df H 22.409676 33.665410 6.536584 -0.000046 -0.000000 -0.000064 df H 23.895468 30.608198 6.574415 -0.000101 0.000030 -0.000064 df H 25.034439 33.097716 8.595591 -0.000088 0.000105 -0.000021 df H 10.144535 28.264914 5.574981 0.000068 0.000061 -0.000083 df H 12.051237 31.048398 5.128470 0.000040 0.000078 0.000068 df H 11.464216 29.854608 8.257141 0.000070 0.000104 -0.000019 df H 23.327440 22.989283 1.316401 -0.000065 0.000019 -0.000063 df H 20.451411 21.319033 1.962179 0.000020 0.000016 -0.000048 df H 23.325292 20.448542 3.565005 0.000072 0.000035 0.000013 df H 29.941185 29.504554 5.966061 -0.000239 0.000106 0.000002 df H 31.840390 29.855871 8.759904 0.000020 -0.000016 -0.000064 df H 28.559203 30.714469 8.817162 -0.000169 -0.000026 -0.000036 df H 32.103568 29.380820 17.892851 0.000060 0.000086 -0.000057 df H 32.388216 26.003217 17.888328 0.000002 0.000084 -0.000176 df H 31.341836 27.609800 20.686695 -0.000009 -0.000094 -0.000068 df H 21.354102 19.858330 24.416562 -0.000069 0.000064 -0.000067 df H 21.336446 22.928444 22.961848 -0.000034 -0.000058 -0.000031 df H 23.699817 22.149994 25.277938 0.000019 -0.000024 -0.000065 df H 34.021336 22.071015 17.943802 0.000011 -0.000094 -0.000023 df H 34.086841 19.427876 20.059588 0.000035 -0.000017 0.000046 df H 31.356635 21.454177 19.969574 0.000011 -0.000146 0.000070 df H 28.286841 9.385524 18.095454 -0.000025 -0.000013 0.000017 df H 26.422031 8.271055 20.691999 -0.000016 -0.000031 0.000091 df H 29.498220 9.602804 21.265525 -0.000022 -0.000005 0.000033 df H 28.098852 6.439017 8.662820 -0.000023 0.000069 0.000088 df H 29.940461 8.378261 6.584296 -0.000036 0.000056 -0.000007 df H 26.552784 8.659354 6.598800 -0.000027 -0.000009 -0.000003 df H 31.526595 21.792666 5.916825 0.000040 -0.000070 -0.000040 df H 32.956422 18.760623 5.346686 0.000050 -0.000027 -0.000074 df H 32.161729 19.715340 8.510885 0.000055 -0.000174 -0.000049 df H 20.325422 13.182096 1.253282 -0.000027 -0.000067 -0.000001 df H 20.193029 16.482544 2.011761 0.000050 -0.000059 -0.000068 df H 18.085843 14.299076 3.546459 0.000036 -0.000055 -0.000028 df H 22.424955 4.018511 5.826040 0.000112 0.000048 -0.000010 df H 21.803366 2.251055 8.658215 0.000030 -0.000022 -0.000035 df H 24.267259 4.578056 8.618812 0.000025 -0.000040 0.000088 df H 20.329939 3.523235 20.467125 -0.000083 -0.000019 -0.000032 df H 21.273194 2.132470 17.516061 -0.000045 -0.000068 -0.000039 df H 18.271701 3.686326 17.772773 0.000003 -0.000056 -0.000170 df H 21.074342 14.756988 22.909239 -0.000050 0.000073 -0.000037 df H 19.374023 12.876645 25.167781 -0.000036 0.000007 0.000017 df H 18.346030 16.034669 24.489175 0.000000 -0.000059 -0.000025 df binding energy -20.8659252Ha -567.79096eV -13093.827kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.4631937Ha Electrostatic = -1.6801573Ha Exchange-correlation = 7.3702462Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3987427Ha ===================== Total DFT-D energy = -18979.0483353Ha Total Energy Binding E Time Iter Ef -18979.048335Ha -20.8659252Ha 24.1m 14 Df binding energy extrapolated to T=0K -20.8659252 Ha -567.79096 eV Evaluating last optimization step: Predicted energy change = -0.395E-04 Ha Actual energy change = -0.593E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.912145 11.217687 9.365651 2 S 7.882304 12.312714 11.266637 3 Au 8.399423 9.800436 4.628684 4 S 6.887972 9.677219 2.735517 5 Au 9.526451 12.876061 7.016536 6 Au 11.382703 13.585205 8.994268 7 Au 7.585338 12.951952 5.005702 8 Au 7.706636 8.143615 6.992435 9 Au 6.166796 9.407354 8.957746 10 Au 8.679239 6.427619 5.017355 11 Au 12.322160 11.868749 7.042149 12 Au 14.735335 10.853438 7.745573 13 Au 11.795445 14.405819 6.266431 14 Au 13.776926 10.621782 5.048373 15 Au 7.193345 11.063592 6.991873 16 S 5.243279 8.194082 10.829619 17 S 15.058321 9.754358 3.187051 18 Au 12.744147 8.950184 7.038635 19 Au 11.559424 10.272260 9.392523 20 S 13.038239 10.640289 11.270171 21 Au 10.648849 11.493941 4.653397 22 S 11.311284 12.873432 2.767526 23 Au 12.428972 6.987545 9.004270 24 S 11.213783 16.589393 5.440746 25 S 10.771631 15.032210 10.828024 26 Au 10.472844 7.052038 7.037810 27 S 13.940166 6.780454 10.876106 28 Au 12.928466 6.218526 6.280590 29 S 15.106579 5.636977 5.446921 30 S 16.722337 9.838598 8.635165 31 Au 8.385994 5.471472 7.718945 32 S 6.516533 4.248420 8.613177 33 S 7.303477 5.796387 3.129249 34 S 7.716104 14.465825 3.126822 35 Au 9.410420 8.455400 9.380209 36 S 9.021469 6.954905 11.240697 37 Au 10.998369 8.701327 4.655007 38 S 11.870231 7.485289 2.748237 39 Au 6.880741 13.659596 7.703631 40 Au 5.251794 9.350074 6.229693 41 S 3.671856 7.734733 5.385790 42 S 6.749229 15.905182 8.557647 43 Au 5.860603 6.230812 9.694492 44 Au 5.488035 6.735103 4.283702 45 Au 8.770558 15.473564 9.678156 46 Au 9.436042 15.536286 4.320746 47 Au 15.331510 8.302630 9.742223 48 Au 15.096479 7.703252 4.331573 49 Au 11.264136 5.466828 3.796011 50 S 10.589922 3.397675 4.691190 51 Au 11.034120 3.737683 6.977586 52 Au 10.266778 5.269812 10.169656 53 S 11.557948 3.516270 9.262564 54 Au 13.357193 13.328560 3.837439 55 S 15.476663 13.826952 4.739550 56 Au 14.941012 13.999172 7.025097 57 Au 13.921365 12.544147 10.211683 58 S 14.810768 14.531264 9.312592 59 Au 5.445868 11.201450 3.797859 60 S 3.980406 12.807929 4.704343 61 Au 4.083642 12.263883 6.992246 62 Au 5.798983 12.151516 10.185691 63 S 3.636088 11.925350 9.280478 64 Au 9.992651 9.988079 7.010967 65 C 2.687445 8.484385 4.026255 66 C 7.126885 3.976703 3.319108 67 C 3.428695 8.361770 10.590290 68 C 7.081407 3.166965 9.987284 69 C 2.700529 13.431390 9.766980 70 C 2.284584 12.289384 4.223393 71 C 7.731947 10.690547 1.454793 72 C 7.808454 10.988859 12.540373 73 C 5.494596 15.986596 9.896615 74 C 11.827368 16.511971 10.554714 75 C 12.359983 17.065687 4.085048 76 C 6.228702 15.527556 3.320281 77 C 11.760767 11.650803 1.470524 78 C 15.849186 15.559212 4.252797 79 C 16.566702 14.608622 9.850336 80 C 11.922569 11.335014 12.556665 81 C 17.397037 10.900289 9.974064 82 C 14.709785 5.131855 10.627353 83 C 14.940323 4.392450 4.105545 84 C 16.725068 10.483592 3.449806 85 C 10.575227 7.706192 1.462094 86 C 11.851002 2.162859 4.179282 87 C 10.710111 1.956012 9.738264 88 C 10.163907 7.580457 12.538065 89 H 2.289849 7.672741 3.403601 90 H 3.298801 9.163133 3.419179 91 H 1.856374 9.030895 4.489721 92 H 6.946277 3.703086 4.364478 93 H 8.062143 3.518026 2.976214 94 H 6.288256 3.649946 2.691471 95 H 2.933046 7.622020 11.231931 96 H 3.151248 8.201510 9.542538 97 H 3.149613 9.378492 10.893421 98 H 7.413738 2.219494 9.544529 99 H 6.228667 2.982139 10.652134 100 H 7.900605 3.634349 10.547809 101 H 2.689816 13.487244 10.862450 102 H 1.677081 13.316784 9.388060 103 H 3.154733 14.331982 9.346022 104 H 2.069165 11.273359 4.563384 105 H 2.211605 12.343679 3.129771 106 H 1.579921 12.994857 4.681131 107 H 7.027007 10.856669 0.630106 108 H 8.588871 10.107022 1.097055 109 H 8.068729 11.651036 1.860616 110 H 8.822657 10.872453 12.941013 111 H 7.461083 10.041615 12.113164 112 H 7.130287 11.316112 13.337954 113 H 5.496316 15.070957 10.500405 114 H 4.516620 16.128175 9.420136 115 H 5.721994 16.855593 10.527156 116 H 11.834187 16.805024 9.499212 117 H 12.845504 16.253398 10.870184 118 H 11.434936 17.329508 11.173064 119 H 11.858690 17.814968 3.459011 120 H 12.644937 16.197161 3.479030 121 H 13.247655 17.514557 4.548591 122 H 5.368257 14.957148 2.950153 123 H 6.377240 16.430105 2.713869 124 H 6.066602 15.798378 4.369491 125 H 12.344350 12.165404 0.696609 126 H 10.822421 11.281547 1.038340 127 H 12.343213 10.820902 1.886519 128 H 15.844193 15.613137 3.157103 129 H 16.849209 15.799046 4.635541 130 H 15.112880 16.253397 4.665841 131 H 16.988477 15.547660 9.468489 132 H 17.139106 13.760310 9.466096 133 H 16.585385 14.610477 10.946928 134 H 11.300104 10.508576 12.920688 135 H 11.290761 12.133210 12.150886 136 H 12.541403 11.721272 13.376509 137 H 18.003316 11.679478 9.495451 138 H 18.037980 10.280789 10.615077 139 H 16.593217 11.353062 10.567443 140 H 14.968752 4.966605 9.575702 141 H 13.981936 4.376854 10.949734 142 H 15.609786 5.081585 11.253231 143 H 14.869272 3.407381 4.584167 144 H 15.843810 4.433585 3.484259 145 H 14.051128 4.582333 3.491935 146 H 16.683156 11.532182 3.131049 147 H 17.439787 9.927694 2.829344 148 H 17.019254 10.432909 4.503766 149 H 10.755750 6.975665 0.663208 150 H 10.685691 8.722187 1.064578 151 H 9.570616 7.566745 1.876705 152 H 11.866775 2.126504 3.083007 153 H 11.537844 1.191207 4.581730 154 H 12.841681 2.422603 4.560879 155 H 10.758141 1.864416 10.830736 156 H 11.257290 1.128454 9.269100 157 H 9.668968 1.950720 9.404946 158 H 11.152062 7.809062 12.123047 159 H 10.252292 6.814027 13.318216 160 H 9.708301 8.485181 12.959113 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.370E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.196386 Norm of Displacement of Cartesian Coordinates: 0.144744 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 56 -18979.0483353 -0.0000593 0.000540 0.027948 Step 56 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.592785E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.540392E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.279482E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.649348Ha -20.4669377Ha 1.51E-02 24.2m 1 Ef -18978.642216Ha -20.4598062Ha 1.18E-02 24.2m 2 Ef -18978.650337Ha -20.4679268Ha 2.43E-03 24.2m 3 Ef -18978.649722Ha -20.4673121Ha 1.17E-03 24.3m 4 Ef -18978.649635Ha -20.4672249Ha 8.20E-04 24.3m 5 Ef -18978.649600Ha -20.4671901Ha 5.59E-04 24.3m 6 Ef -18978.649601Ha -20.4671911Ha 9.08E-05 24.3m 7 Ef -18978.649622Ha -20.4672115Ha 3.87E-05 24.3m 8 Ef -18978.649626Ha -20.4672158Ha 1.83E-05 24.4m 9 Ef -18978.649627Ha -20.4672171Ha 1.10E-05 24.4m 10 Ef -18978.649628Ha -20.4672180Ha 6.59E-06 24.4m 11 Ef -18978.649629Ha -20.4672191Ha 2.30E-06 24.4m 12 Ef -18978.649630Ha -20.4672196Ha 9.86E-07 24.4m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16631Ha -4.525eV 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 16.841830 21.198843 17.698315 -0.000682 -0.001701 -0.000210 df S 14.893444 23.266005 21.289872 0.000369 0.000591 0.000001 df Au 15.873548 18.520284 8.748305 -0.000121 0.001512 0.000008 df S 13.017422 18.290861 5.169601 -0.000253 -0.000642 -0.000133 df Au 18.002322 24.333383 13.259565 -0.000342 0.000009 -0.000183 df Au 21.508742 25.671959 16.999195 0.001691 0.003216 0.001692 df Au 14.332246 24.465678 9.462889 -0.001514 0.002151 -0.001121 df Au 14.559660 15.389363 13.212306 -0.000086 -0.000291 0.000117 df Au 11.645708 17.766799 16.930637 -0.003414 -0.000800 0.001588 df Au 16.404943 12.153694 9.479080 -0.001560 -0.002845 -0.001684 df Au 23.287591 22.425597 13.313176 0.000195 0.000338 -0.000446 df Au 27.848712 20.507932 14.638421 -0.002964 -0.000744 0.001180 df Au 22.294128 27.220265 11.846967 -0.001409 -0.003725 -0.001429 df Au 26.035117 20.074812 9.540127 0.002684 0.000903 -0.000848 df Au 13.592332 20.899860 13.218112 -0.000567 0.000050 -0.000344 df S 9.903158 15.480964 20.471815 -0.000515 -0.000213 0.000268 df S 28.450733 18.431330 6.022112 -0.000143 -0.000571 -0.000203 df Au 24.084516 16.915011 13.303050 0.000042 0.000132 0.000162 df Au 21.843342 19.409445 17.752239 -0.000766 0.001410 -0.000087 df S 24.641501 20.113884 21.296554 0.000582 -0.000472 -0.000465 df Au 20.123860 21.722804 8.797712 0.001314 -0.000820 -0.000002 df S 21.376817 24.326278 5.231731 -0.000774 0.001065 -0.000149 df Au 23.491271 13.207294 17.017076 0.002444 -0.002535 0.001605 df S 21.196728 31.346923 10.285825 0.000004 0.000400 0.000150 df S 20.349908 28.404900 20.461267 -0.000131 -0.000057 -0.000227 df Au 19.790538 13.331778 13.302363 0.000315 -0.000548 0.000114 df S 26.340406 12.817002 20.556894 -0.000062 -0.000659 0.000025 df Au 24.430092 11.753579 11.870226 -0.002508 0.002984 -0.000888 df S 28.545451 10.650677 10.293878 -0.000122 0.000346 -0.000008 df S 31.603544 18.590714 16.322620 0.000140 0.000001 0.000015 df Au 15.846131 10.344150 14.584603 0.001298 0.002899 0.001153 df S 12.313497 8.031227 16.272367 0.000278 -0.000055 0.000080 df S 13.803250 10.970046 5.910642 -0.000227 0.000346 -0.000125 df S 14.590562 27.327006 5.913844 -0.000410 0.000001 -0.000176 df Au 17.778921 15.979505 17.725245 0.001616 0.000441 0.000158 df S 17.048908 13.143036 21.243155 -0.000591 -0.000169 0.000108 df Au 20.785072 16.443576 8.797034 -0.001441 -0.000947 -0.000193 df S 22.430359 14.144925 5.191934 0.000898 0.000302 0.000088 df Au 13.001805 25.804902 14.563200 0.001816 -0.002029 0.000964 df Au 9.917457 17.667790 11.773924 0.004015 0.001089 -0.001332 df S 6.931021 14.619416 10.171080 0.000261 -0.000074 0.000143 df S 12.749388 30.051089 16.169354 -0.000199 -0.000068 0.000163 df Au 11.071308 11.773525 18.319761 0.000148 0.000097 -0.000279 df Au 10.365400 12.737270 8.087162 -0.000207 -0.000205 -0.000043 df Au 16.569056 29.237864 18.285511 0.000130 -0.000016 0.000054 df Au 17.836644 29.353762 8.170335 0.000319 -0.000464 0.000225 df Au 28.972681 15.691079 18.414387 0.000010 0.000431 -0.000241 df Au 28.529165 14.553829 8.182440 0.000228 -0.000029 -0.000003 df Au 21.279106 10.334625 7.175567 0.000221 -0.000218 -0.000092 df S 20.002082 6.423223 8.863066 -0.000028 0.000180 0.000334 df Au 20.846152 7.066580 13.182604 -0.000098 -0.000092 0.000074 df Au 19.403285 9.962380 19.215377 -0.000003 -0.000019 0.000131 df S 21.846237 6.650855 17.498195 0.000011 0.000086 -0.000460 df Au 25.242461 25.188421 7.252895 0.000180 -0.000796 -0.000081 df S 29.252240 26.122737 8.953955 0.000205 0.000504 0.000098 df Au 28.243422 26.453731 13.273855 -0.000114 0.000044 0.000022 df Au 26.306138 23.712514 19.293575 -0.000021 -0.000234 0.000364 df S 27.989714 27.466143 17.593608 -0.000259 -0.000175 -0.000249 df Au 10.293113 21.171541 7.176855 0.000047 -0.000086 -0.000024 df S 7.519570 24.204754 8.889314 0.000094 -0.000040 0.000337 df Au 7.712028 23.170302 13.210291 -0.000078 -0.000024 -0.000080 df Au 10.957500 22.958447 19.246381 -0.000143 0.000613 0.000413 df S 6.871063 22.522244 17.533361 0.000261 -0.000379 -0.000634 df Au 18.883048 18.875728 13.250697 0.000119 0.000170 0.000306 df C 5.074155 16.040116 7.601689 -0.000068 0.000103 -0.000204 df C 13.462488 7.531592 6.267827 0.000059 -0.000196 0.000129 df C 6.473214 15.796363 20.022869 -0.000091 0.000300 -0.000055 df C 13.383182 5.988018 18.869340 -0.000043 -0.000179 -0.000010 df C 5.098001 25.363814 18.457483 -0.000060 0.000184 0.000410 df C 4.316694 23.224405 7.972496 -0.000063 -0.000216 -0.000056 df C 14.617592 20.207416 2.752829 0.000030 -0.000175 0.000156 df C 14.755506 20.763670 23.696904 -0.000055 0.000118 0.000045 df C 10.382942 30.209935 18.704481 -0.000322 0.000086 -0.000032 df C 22.342164 31.204394 19.945008 0.000289 0.000111 -0.000084 df C 23.360365 32.248608 7.722554 0.000261 -0.000001 0.000020 df C 11.780443 29.336908 6.270129 -0.000202 -0.000173 -0.000013 df C 22.224296 22.008403 2.786233 -0.000099 -0.000025 0.000139 df C 29.959984 29.395483 8.034518 -0.000021 -0.000008 -0.000042 df C 31.304784 27.609960 18.620348 0.000246 -0.000185 0.000356 df C 22.534101 21.428336 23.729466 -0.000056 -0.000028 0.000264 df C 32.877009 20.595015 18.854978 -0.000087 0.000301 -0.000080 df C 27.798482 9.702400 20.088621 -0.000014 0.000272 0.000072 df C 28.227605 8.301181 7.757905 -0.000011 -0.000159 -0.000202 df C 31.604127 19.803723 6.514360 0.000112 0.000130 0.000252 df C 19.984520 14.560507 2.758287 0.000115 0.000189 -0.000190 df C 22.383471 4.091702 7.885925 0.000091 0.000030 -0.000185 df C 20.252633 3.699585 18.403833 0.000044 -0.000092 0.000005 df C 19.211388 14.325715 23.691904 -0.000091 -0.000028 -0.000128 df H 4.316926 14.507517 6.427377 0.000018 -0.000019 -0.000020 df H 6.233542 17.316832 6.451685 0.000011 0.000014 -0.000002 df H 3.508475 17.081375 8.475884 -0.000007 -0.000047 0.000017 df H 13.122034 7.013795 8.243263 -0.000068 0.000002 -0.000012 df H 15.228204 6.661013 5.619262 -0.000001 -0.000048 -0.000017 df H 11.877191 6.916730 5.081130 -0.000050 -0.000005 0.000039 df H 5.538239 14.397445 21.235535 0.000004 -0.000003 0.000023 df H 5.947214 15.491549 18.043583 0.000009 -0.000111 0.000045 df H 5.945344 17.717729 20.594647 0.000024 -0.000045 0.000021 df H 14.009252 4.196422 18.033503 -0.000144 -0.000029 0.000017 df H 11.773311 5.640970 20.128499 0.000047 0.000207 0.000151 df H 14.932536 6.871738 19.926488 0.000090 -0.000008 -0.000031 df H 5.083499 25.469105 20.527676 0.000170 0.000114 -0.000012 df H 3.163074 25.143664 17.744931 -0.000108 -0.000043 -0.000016 df H 5.951132 27.068249 17.661137 -0.000121 -0.000062 -0.000251 df H 3.905287 21.306704 8.618073 0.000019 0.000000 0.000015 df H 4.183953 23.327536 5.905627 -0.000061 0.000054 0.000021 df H 2.984597 24.561580 8.831076 -0.000038 -0.000044 0.000060 df H 13.290613 20.518674 1.189527 0.000009 -0.000073 -0.000042 df H 16.240621 19.106351 2.082740 0.000067 0.000071 0.000068 df H 15.250472 22.023041 3.521334 -0.000174 0.000084 -0.000073 df H 16.670507 20.549862 24.460029 -0.000011 -0.000052 -0.000043 df H 14.105733 18.971547 22.888842 0.000052 -0.000000 0.000003 df H 13.466694 21.378306 25.199753 0.000015 -0.000003 -0.000011 df H 10.383116 28.478277 19.843475 0.000060 0.000007 0.000049 df H 8.533601 30.484493 17.808502 0.000093 0.000027 -0.000000 df H 10.821896 31.849275 19.896724 0.000090 -0.000021 -0.000006 df H 22.351893 31.759604 17.950683 -0.000076 0.000002 0.000025 df H 24.267446 30.717236 20.538224 -0.000058 0.000014 0.000073 df H 21.598800 32.747879 21.114275 -0.000022 -0.000008 -0.000000 df H 22.413689 33.667768 6.543092 -0.000045 -0.000026 -0.000057 df H 23.894849 30.608167 6.574091 -0.000089 0.000017 -0.000061 df H 25.041082 33.091159 8.597656 -0.000049 0.000021 -0.000028 df H 10.154462 28.257880 5.572129 0.000051 0.000028 -0.000045 df H 12.064172 31.039169 5.120153 0.000045 0.000091 0.000071 df H 11.472226 29.853342 8.251376 0.000064 0.000091 -0.000014 df H 23.324774 22.977499 1.319724 -0.000050 0.000038 -0.000057 df H 20.450100 21.308003 1.974010 0.000015 0.000017 -0.000038 df H 23.326734 20.442917 3.575157 0.000085 0.000050 -0.000015 df H 29.967857 29.495120 5.963915 -0.000098 0.000069 0.000001 df H 31.844796 29.849657 8.771336 0.000059 0.000016 -0.000013 df H 28.565456 30.708857 8.806796 -0.000036 0.000014 0.000121 df H 32.111989 29.374789 17.885732 0.000117 0.000132 -0.000018 df H 32.384191 25.996479 17.914352 0.000018 0.000088 -0.000129 df H 31.330746 27.634391 20.692570 -0.000042 -0.000046 -0.000090 df H 21.360449 19.866344 24.421115 -0.000004 0.000046 -0.000043 df H 21.339789 22.936642 22.962921 0.000033 0.000055 0.000001 df H 23.705723 22.161316 25.275808 0.000025 0.000037 -0.000060 df H 34.034268 22.060456 17.953434 0.000042 -0.000098 -0.000009 df H 34.077355 19.420911 20.073834 0.000050 -0.000005 0.000054 df H 31.357227 21.459596 19.968299 -0.000007 -0.000139 0.000073 df H 28.286711 9.389547 18.101017 -0.000048 -0.000043 -0.000008 df H 26.424790 8.274241 20.698050 -0.000005 -0.000018 0.000011 df H 29.500317 9.609863 21.269807 -0.000005 -0.000002 -0.000016 df H 28.070904 6.439439 8.658896 -0.000038 -0.000029 0.000029 df H 29.943358 8.365113 6.595510 -0.000037 0.000041 0.000018 df H 26.558151 8.673366 6.587071 0.000004 -0.000011 -0.000061 df H 31.528682 21.786927 5.915890 0.000096 0.000036 -0.000007 df H 32.950528 18.752523 5.337901 0.000021 0.000009 -0.000094 df H 32.162657 19.704403 8.505177 0.000032 -0.000132 -0.000034 df H 20.320385 13.170660 1.256404 -0.000061 -0.000104 0.000082 df H 20.200264 16.476633 1.999329 0.000023 -0.000039 0.000010 df H 18.085090 14.307312 3.543285 -0.000022 -0.000057 0.000001 df H 22.411899 4.031177 5.814173 0.000083 0.000071 0.000012 df H 21.791299 2.252892 8.639948 0.000051 -0.000039 -0.000022 df H 24.255841 4.578598 8.608995 0.000006 -0.000045 0.000139 df H 20.343697 3.531984 20.468868 -0.000121 -0.000016 0.000007 df H 21.292063 2.137411 17.521241 -0.000000 0.000007 0.000025 df H 18.284606 3.683113 17.775294 -0.000053 -0.000023 -0.000115 df H 21.075245 14.765294 22.903689 -0.000045 0.000079 -0.000029 df H 19.386129 12.874480 25.162522 -0.000044 -0.000034 0.000060 df H 18.347553 16.030962 24.494109 -0.000009 -0.000053 -0.000013 df binding energy -20.8659809Ha -567.79247eV -13093.862kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.4674769Ha Electrostatic = -1.6757157Ha Exchange-correlation = 7.3700506Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3987613Ha ===================== Total DFT-D energy = -18979.0483910Ha Total Energy Binding E Time Iter Ef -18979.048391Ha -20.8659809Ha 24.5m 14 Df binding energy extrapolated to T=0K -20.8659809 Ha -567.79247 eV Evaluating last optimization step: Predicted energy change = -0.370E-04 Ha Actual energy change = -0.557E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.912312 11.217945 9.365545 2 S 7.881271 12.311839 11.266115 3 Au 8.399920 9.800512 4.629404 4 S 6.888523 9.679107 2.735635 5 Au 9.526418 12.876672 7.016660 6 Au 11.381936 13.585015 8.995586 7 Au 7.584298 12.946679 5.007545 8 Au 7.704640 8.143700 6.991651 9 Au 6.162643 9.401785 8.959307 10 Au 8.681122 6.431458 5.016113 11 Au 12.323262 11.867115 7.045029 12 Au 14.736904 10.852331 7.746319 13 Au 11.797545 14.404344 6.269145 14 Au 13.777191 10.623133 5.048418 15 Au 7.192752 11.059730 6.994723 16 S 5.240526 8.192174 10.833218 17 S 15.055479 9.753440 3.186765 18 Au 12.744977 8.951039 7.039671 19 Au 11.558999 10.271036 9.394080 20 S 13.039721 10.643809 11.269651 21 Au 10.649088 11.495213 4.655549 22 S 11.312125 12.872912 2.768513 23 Au 12.431045 6.988999 9.005049 24 S 11.216825 16.588078 5.443024 25 S 10.768708 15.031226 10.827636 26 Au 10.472702 7.054873 7.039307 27 S 13.938742 6.782465 10.878240 28 Au 12.927848 6.219726 6.281453 29 S 15.105602 5.636095 5.447286 30 S 16.723875 9.837782 8.637559 31 Au 8.385412 5.473888 7.717840 32 S 6.516022 4.249942 8.610966 33 S 7.304365 5.805099 3.127777 34 S 7.720993 14.460829 3.129472 35 Au 9.408200 8.455990 9.379796 36 S 9.021893 6.954995 11.241393 37 Au 10.998986 8.701566 4.655190 38 S 11.869635 7.485172 2.747453 39 Au 6.880259 13.655366 7.706513 40 Au 5.248092 9.349392 6.230492 41 S 3.667738 7.736262 5.382304 42 S 6.746686 15.902352 8.556454 43 Au 5.858684 6.230281 9.694400 44 Au 5.485133 6.740273 4.279542 45 Au 8.767967 15.472012 9.676275 46 Au 9.438746 15.533342 4.323555 47 Au 15.331683 8.303361 9.744474 48 Au 15.096984 7.701555 4.329961 49 Au 11.260418 5.468848 3.797147 50 S 10.584646 3.399023 4.690132 51 Au 11.031308 3.739473 6.975934 52 Au 10.267776 5.271864 10.168339 53 S 11.560531 3.519481 9.259646 54 Au 13.357735 13.329139 3.838067 55 S 15.479619 13.823557 4.738229 56 Au 14.945776 13.998711 7.024222 57 Au 13.920609 12.548122 10.209720 58 S 14.811519 14.534457 9.310136 59 Au 5.446881 11.203497 3.797828 60 S 3.979185 12.808604 4.704023 61 Au 4.081030 12.261196 6.990585 62 Au 5.798459 12.149087 10.184746 63 S 3.636010 11.918258 9.278255 64 Au 9.992479 9.988605 7.011967 65 C 2.685127 8.488064 4.022641 66 C 7.124042 3.985547 3.316791 67 C 3.425477 8.359075 10.595646 68 C 7.082075 3.168723 9.985225 69 C 2.697746 13.421952 9.767279 70 C 2.284296 12.289826 4.218863 71 C 7.735296 10.693304 1.456734 72 C 7.808278 10.987661 12.539861 73 C 5.494416 15.986409 9.897985 74 C 11.822964 16.512654 10.554444 75 C 12.361773 17.065228 4.086599 76 C 6.233942 15.524423 3.318010 77 C 11.760591 11.646345 1.474411 78 C 15.854141 15.555420 4.251684 79 C 16.565778 14.610561 9.853464 80 C 11.924533 11.339387 12.557093 81 C 17.397764 10.898412 9.977625 82 C 14.710323 5.134289 10.630440 83 C 14.937405 4.392796 4.105307 84 C 16.724184 10.479679 3.447251 85 C 10.575352 7.705089 1.459623 86 C 11.844823 2.165235 4.173052 87 C 10.717232 1.957736 9.738889 88 C 10.166229 7.580842 12.537216 89 H 2.284419 7.677047 3.401221 90 H 3.298648 9.163673 3.414085 91 H 1.856605 9.039074 4.485244 92 H 6.943881 3.711540 4.362147 93 H 8.058419 3.524856 2.973585 94 H 6.285139 3.660176 2.688818 95 H 2.930710 7.618800 11.237361 96 H 3.147130 8.197775 9.548253 97 H 3.146140 9.375818 10.898218 98 H 7.413377 2.220651 9.542919 99 H 6.230168 2.985073 10.651543 100 H 7.901958 3.636367 10.544644 101 H 2.690072 13.477670 10.862778 102 H 1.673827 13.305454 9.390213 103 H 3.149203 14.323901 9.345871 104 H 2.066589 11.275022 4.560488 105 H 2.214053 12.344401 3.125123 106 H 1.579381 12.997428 4.673204 107 H 7.033089 10.858015 0.629470 108 H 8.594166 10.110646 1.102139 109 H 8.070202 11.654091 1.863410 110 H 8.821652 10.874519 12.943690 111 H 7.464433 10.039310 12.112254 112 H 7.126268 11.312912 13.335135 113 H 5.494508 15.070055 10.500715 114 H 4.515787 16.131699 9.423853 115 H 5.726701 16.853911 10.528893 116 H 11.828112 16.806458 9.499093 117 H 12.841779 16.254861 10.868360 118 H 11.429593 17.329431 11.173193 119 H 11.860814 17.816215 3.462455 120 H 12.644609 16.197144 3.478859 121 H 13.251170 17.511087 4.549683 122 H 5.373510 14.953426 2.948644 123 H 6.384085 16.425221 2.709468 124 H 6.070841 15.797708 4.366440 125 H 12.342939 12.159169 0.698368 126 H 10.821727 11.275710 1.044601 127 H 12.343976 10.817926 1.891892 128 H 15.858307 15.608146 3.155968 129 H 16.851541 15.795758 4.641591 130 H 15.116188 16.250428 4.660356 131 H 16.992933 15.544469 9.464722 132 H 17.136976 13.756744 9.479867 133 H 16.579517 14.623490 10.950037 134 H 11.303463 10.512817 12.923098 135 H 11.292530 12.137548 12.151454 136 H 12.544528 11.727263 13.375382 137 H 18.010159 11.673891 9.500548 138 H 18.032960 10.277103 10.622616 139 H 16.593530 11.355929 10.566769 140 H 14.968683 4.968734 9.578646 141 H 13.983397 4.378540 10.952936 142 H 15.610895 5.085320 11.255497 143 H 14.854483 3.407604 4.582091 144 H 15.845343 4.426627 3.490194 145 H 14.053968 4.589748 3.485728 146 H 16.684260 11.529145 3.130554 147 H 17.436669 9.923408 2.824695 148 H 17.019745 10.427121 4.500746 149 H 10.753085 6.969613 0.664861 150 H 10.689519 8.719059 1.057999 151 H 9.570218 7.571104 1.875025 152 H 11.859866 2.133207 3.076728 153 H 11.531459 1.192179 4.572064 154 H 12.835638 2.422889 4.555684 155 H 10.765421 1.869046 10.831658 156 H 11.267274 1.131069 9.271842 157 H 9.675797 1.949019 9.406281 158 H 11.152539 7.813457 12.120110 159 H 10.258698 6.812881 13.315433 160 H 9.709107 8.483220 12.961724 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.361E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.206522 Norm of Displacement of Cartesian Coordinates: 0.135256 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 57 -18979.0483910 -0.0000557 0.000621 0.027169 Step 57 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.556913E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.621074E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.271690E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.649384Ha -20.4669737Ha 1.51E-02 24.6m 1 Ef -18978.642219Ha -20.4598088Ha 1.18E-02 24.6m 2 Ef -18978.650335Ha -20.4679249Ha 2.43E-03 24.6m 3 Ef -18978.649721Ha -20.4673109Ha 1.17E-03 24.7m 4 Ef -18978.649633Ha -20.4672232Ha 8.19E-04 24.7m 5 Ef -18978.649599Ha -20.4671886Ha 5.58E-04 24.7m 6 Ef -18978.649600Ha -20.4671899Ha 9.09E-05 24.7m 7 Ef -18978.649620Ha -20.4672103Ha 3.89E-05 24.7m 8 Ef -18978.649625Ha -20.4672147Ha 1.85E-05 24.8m 9 Ef -18978.649626Ha -20.4672161Ha 1.10E-05 24.8m 10 Ef -18978.649627Ha -20.4672168Ha 6.69E-06 24.8m 11 Ef -18978.649628Ha -20.4672179Ha 2.38E-06 24.8m 12 Ef -18978.649628Ha -20.4672183Ha 1.05E-06 24.8m 13 Ef -18978.649628Ha -20.4672185Ha 6.30E-07 24.9m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16632Ha -4.526eV Energy of Lowest Unoccupied Molecular Orbital: -0.11465Ha -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 16.842647 21.200159 17.699062 -0.000738 -0.001727 -0.000167 df S 14.891816 23.264938 21.288323 0.000338 0.000560 -0.000157 df Au 15.875240 18.520829 8.748238 -0.000102 0.001464 -0.000003 df S 13.018519 18.295934 5.169646 -0.000354 -0.000759 0.000018 df Au 18.003360 24.334638 13.260210 -0.000354 0.000070 -0.000237 df Au 21.506882 25.673246 17.001260 0.001636 0.003324 0.001725 df Au 14.332383 24.458335 9.465895 -0.001515 0.002095 -0.001148 df Au 14.557137 15.390530 13.210647 -0.000048 -0.000357 0.000108 df Au 11.640333 17.757553 16.932470 -0.003471 -0.000953 0.001729 df Au 16.406858 12.160592 9.477702 -0.001574 -0.002842 -0.001754 df Au 23.289712 22.422621 13.319286 0.000191 0.000272 -0.000357 df Au 27.851760 20.505089 14.640474 -0.003028 -0.000759 0.001174 df Au 22.298097 27.218198 11.854021 -0.001457 -0.003760 -0.001257 df Au 26.036354 20.076485 9.540197 0.002750 0.000868 -0.001105 df Au 13.592460 20.894604 13.223010 -0.000422 0.000098 -0.000315 df S 9.902679 15.478336 20.477183 -0.000443 -0.000034 0.000210 df S 28.445527 18.432573 6.020735 -0.000202 -0.000388 -0.000080 df Au 24.085806 16.916529 13.303995 0.000082 0.000060 0.000240 df Au 21.842332 19.405910 17.756043 -0.000770 0.001422 -0.000099 df S 24.644384 20.120191 21.295483 0.000693 -0.000605 -0.000473 df Au 20.124251 21.725475 8.800994 0.001293 -0.000766 -0.000078 df S 21.379062 24.325590 5.234140 -0.000684 0.001155 -0.000026 df Au 23.493437 13.210674 17.016802 0.002596 -0.002517 0.001644 df S 21.201239 31.344498 10.291155 0.000119 0.000342 0.000084 df S 20.345885 28.405140 20.460652 -0.000070 -0.000312 -0.000260 df Au 19.788696 13.337570 13.304583 0.000167 -0.000416 0.000139 df S 26.333085 12.820484 20.561691 -0.000263 -0.000392 -0.000074 df Au 24.428300 11.756868 11.870561 -0.002478 0.003035 -0.000841 df S 28.543065 10.649828 10.293224 -0.000065 0.000180 -0.000032 df S 31.604437 18.587346 16.331558 0.000157 0.000002 0.000100 df Au 15.843855 10.348581 14.582997 0.001258 0.002981 0.001167 df S 12.312666 8.031936 16.269583 0.000221 -0.000001 -0.000019 df S 13.806813 10.983944 5.908005 0.000011 0.000340 -0.000069 df S 14.601513 27.319577 5.917526 -0.000228 -0.000034 -0.000072 df Au 17.772967 15.981139 17.725053 0.001595 0.000495 0.000087 df S 17.049470 13.141714 21.242612 -0.000696 -0.000283 -0.000001 df Au 20.786071 16.444927 8.796928 -0.001446 -0.001012 -0.000212 df S 22.428442 14.145133 5.190981 0.000978 0.000266 0.000183 df Au 13.003103 25.799497 14.566840 0.001859 -0.002017 0.001074 df Au 9.913228 17.666645 11.775324 0.003977 0.001021 -0.001303 df S 6.925778 14.621776 10.166020 0.000235 -0.000108 0.000079 df S 12.747218 30.048067 16.165234 -0.000039 -0.000149 0.000094 df Au 11.071015 11.771535 18.321018 0.000200 -0.000026 -0.000329 df Au 10.363774 12.748404 8.080368 -0.000276 -0.000154 -0.000040 df Au 16.565733 29.237057 18.281359 -0.000037 0.000074 -0.000034 df Au 17.840348 29.349621 8.177121 0.000106 -0.000538 0.000165 df Au 28.969361 15.690902 18.421286 -0.000000 0.000353 -0.000210 df Au 28.527361 14.552710 8.178696 0.000239 -0.000046 -0.000089 df Au 21.272583 10.338051 7.177270 0.000117 -0.000092 -0.000044 df S 19.994940 6.424049 8.859746 -0.000006 0.000084 0.000324 df Au 20.842206 7.070091 13.178743 -0.000180 0.000029 0.000056 df Au 19.404775 9.965184 19.210663 -0.000039 0.000108 0.000185 df S 21.850686 6.654862 17.493006 0.000097 -0.000028 -0.000416 df Au 25.241940 25.190868 7.257177 -0.000010 -0.000683 -0.000046 df S 29.255454 26.118139 8.954433 0.000310 0.000354 0.000100 df Au 28.251746 26.455555 13.275279 -0.000038 0.000067 0.000105 df Au 26.304835 23.720150 19.288257 -0.000016 -0.000127 0.000229 df S 27.992259 27.474139 17.592245 -0.000204 -0.000098 -0.000228 df Au 10.295773 21.176852 7.178139 0.000158 -0.000037 -0.000010 df S 7.517807 24.207787 8.888854 0.000109 0.000031 0.000369 df Au 7.708054 23.167257 13.208256 -0.000074 0.000021 -0.000085 df Au 10.957240 22.956903 19.242542 -0.000052 0.000791 0.000411 df S 6.870365 22.511014 17.530716 0.000161 -0.000478 -0.000601 df Au 18.882808 18.877008 13.252281 0.000083 0.000178 0.000358 df C 5.068385 16.045896 7.599547 -0.000156 -0.000038 -0.000102 df C 13.459912 7.546105 6.261714 -0.000244 -0.000037 0.000177 df C 6.471775 15.789952 20.031907 -0.000078 0.000323 0.000100 df C 13.385723 5.989957 18.866759 -0.000001 -0.000136 0.000012 df C 5.093385 25.348499 18.458740 -0.000158 0.000025 0.000300 df C 4.317344 23.224347 7.965126 -0.000033 -0.000609 -0.000119 df C 14.623102 20.214090 2.755260 -0.000038 0.000022 0.000036 df C 14.752934 20.762422 23.695735 0.000118 0.000037 -0.000006 df C 10.385208 30.207788 18.705155 -0.000189 0.000059 0.000027 df C 22.334664 31.207166 19.940999 0.000266 0.000169 0.000059 df C 23.362877 32.247785 7.727238 0.000079 0.000181 -0.000028 df C 11.790540 29.331001 6.261927 -0.000124 0.000065 -0.000076 df C 22.226833 22.000706 2.794231 -0.000119 -0.000186 0.000079 df C 29.966915 29.389744 8.033381 -0.000429 0.000008 -0.000270 df C 31.304725 27.611631 18.625939 0.000132 -0.000245 0.000169 df C 22.535944 21.435357 23.728367 -0.000294 -0.000047 0.000226 df C 32.876251 20.588841 18.866559 -0.000094 0.000097 -0.000062 df C 27.794100 9.705662 20.095632 0.000049 0.000148 0.000165 df C 28.220173 8.301081 7.758595 -0.000054 0.000020 -0.000052 df C 31.601162 19.802305 6.504396 0.000188 -0.000071 0.000130 df C 19.981967 14.559213 2.756325 0.000087 0.000113 -0.000429 df C 22.375547 4.094222 7.876117 0.000155 0.000003 -0.000293 df C 20.262074 3.702585 18.404081 0.000075 -0.000186 -0.000129 df C 19.218323 14.322912 23.687628 0.000005 -0.000015 -0.000139 df H 4.305050 14.514465 6.427808 0.000076 -0.000008 -0.000010 df H 6.229369 17.318113 6.445934 0.000004 0.000038 -0.000025 df H 3.507780 17.094127 8.474379 0.000014 0.000052 -0.000025 df H 13.120948 7.026273 8.236923 0.000047 -0.000026 0.000018 df H 15.224577 6.673368 5.612272 0.000042 -0.000094 -0.000018 df H 11.874710 6.933719 5.073740 0.000019 -0.000035 -0.000020 df H 5.539024 14.389781 21.244762 -0.000012 -0.000047 -0.000056 df H 5.944071 15.483652 18.053183 -0.000032 -0.000134 0.000030 df H 5.942397 17.711277 20.602375 0.000037 -0.000026 -0.000038 df H 14.012124 4.198064 18.031602 -0.000159 -0.000067 0.000033 df H 11.776923 5.642381 20.127270 0.000037 0.000197 0.000166 df H 14.935040 6.875214 19.922669 0.000080 0.000003 -0.000013 df H 5.080242 25.450757 20.529125 0.000240 0.000148 -0.000014 df H 3.158634 25.127557 17.746473 -0.000060 -0.000043 -0.000004 df H 5.944488 27.056278 17.666615 -0.000104 0.000013 -0.000202 df H 3.903478 21.308503 8.613871 -0.000009 0.000056 0.000089 df H 4.189479 23.326864 5.897987 -0.000097 0.000222 0.000037 df H 2.983491 24.564262 8.817084 -0.000063 0.000031 -0.000014 df H 13.299118 20.526921 1.189839 0.000051 -0.000118 -0.000086 df H 16.246250 19.111812 2.087162 0.000100 0.000068 0.000072 df H 15.257618 22.027880 3.526746 -0.000087 0.000057 -0.000034 df H 16.666118 20.553237 24.465039 0.000009 -0.000013 0.000013 df H 14.107494 18.968831 22.887411 -0.000018 -0.000009 0.000043 df H 13.457627 21.375235 25.194072 -0.000082 -0.000023 -0.000012 df H 10.382598 28.473256 19.839721 0.000027 -0.000005 0.000017 df H 8.534369 30.489086 17.813720 0.000020 0.000055 0.000012 df H 10.831020 31.843135 19.900452 0.000102 -0.000004 0.000006 df H 22.340786 31.761933 17.946361 -0.000065 0.000041 -0.000004 df H 24.261834 30.722027 20.529999 -0.000020 -0.000025 -0.000013 df H 21.590681 32.750638 21.109843 -0.000067 0.000023 -0.000066 df H 22.417096 33.669118 6.550006 -0.000025 -0.000050 -0.000032 df H 23.896039 30.607841 6.577227 -0.000028 -0.000010 -0.000029 df H 25.045755 33.086154 8.602317 0.000006 -0.000065 -0.000024 df H 10.166127 28.249549 5.563504 0.000014 -0.000013 -0.000001 df H 12.076871 31.030017 5.108132 0.000039 0.000059 0.000052 df H 11.477173 29.850684 8.241521 0.000013 0.000023 0.000001 df H 23.326874 22.966465 1.325230 -0.000027 0.000049 -0.000037 df H 20.452201 21.298079 1.985041 0.000010 0.000008 -0.000005 df H 23.329633 20.437542 3.586907 0.000078 0.000058 -0.000043 df H 29.992603 29.485571 5.962870 0.000050 0.000030 0.000020 df H 31.846404 29.845748 8.783609 0.000074 0.000047 0.000022 df H 28.569214 30.705425 8.795787 0.000120 0.000065 0.000265 df H 32.122510 29.366232 17.878792 0.000122 0.000120 0.000046 df H 32.379404 25.987175 17.938120 0.000043 0.000060 -0.000064 df H 31.324653 27.655323 20.698069 -0.000044 0.000009 -0.000070 df H 21.366345 19.872025 24.423902 0.000069 0.000008 -0.000003 df H 21.339858 22.941852 22.961015 0.000099 0.000149 0.000033 df H 23.708001 22.172738 25.272532 0.000029 0.000071 -0.000026 df H 34.046501 22.046553 17.968635 0.000049 -0.000056 0.000003 df H 34.063644 19.410455 20.093742 0.000062 0.000002 0.000033 df H 31.355885 21.464889 19.970083 -0.000018 -0.000065 0.000042 df H 28.283526 9.393093 18.108215 -0.000047 -0.000059 -0.000025 df H 26.420753 8.276666 20.703340 0.000008 -0.000003 -0.000064 df H 29.495623 9.614681 21.277247 0.000015 0.000002 -0.000067 df H 28.043735 6.439973 8.657640 -0.000044 -0.000120 -0.000038 df H 29.942355 8.350671 6.605053 -0.000030 0.000004 0.000042 df H 26.559453 8.684797 6.579252 0.000032 -0.000008 -0.000060 df H 31.525353 21.785925 5.906630 0.000087 0.000110 0.000044 df H 32.943793 18.750139 5.324942 -0.000025 0.000045 -0.000086 df H 32.163824 19.704261 8.494165 0.000005 -0.000067 -0.000011 df H 20.311984 13.161709 1.260610 -0.000077 -0.000107 0.000135 df H 20.203853 16.471924 1.990366 0.000002 -0.000018 0.000068 df H 18.082197 14.316087 3.543982 -0.000065 -0.000018 0.000033 df H 22.403215 4.039469 5.804317 0.000064 0.000085 0.000031 df H 21.782791 2.253630 8.625414 0.000052 -0.000041 -0.000020 df H 24.248058 4.578380 8.600513 -0.000005 -0.000044 0.000157 df H 20.353826 3.539697 20.469538 -0.000143 0.000001 0.000029 df H 21.304624 2.140936 17.524726 0.000043 0.000071 0.000080 df H 18.293476 3.682407 17.777328 -0.000086 0.000016 -0.000047 df H 21.079028 14.767187 22.894652 -0.000018 0.000060 -0.000011 df H 19.400104 12.868514 25.154225 -0.000025 -0.000050 0.000065 df H 18.354354 16.024949 24.496864 -0.000014 -0.000025 0.000015 df binding energy -20.8660373Ha -567.79401eV -13093.898kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.4764603Ha Electrostatic = -1.6671862Ha Exchange-correlation = 7.3705057Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3988189Ha ===================== Total DFT-D energy = -18979.0484474Ha Total Energy Binding E Time Iter Ef -18979.048447Ha -20.8660373Ha 25.0m 15 Df binding energy extrapolated to T=0K -20.8660373 Ha -567.79401 eV Evaluating last optimization step: Predicted energy change = -0.361E-04 Ha Actual energy change = -0.564E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.912745 11.218641 9.365940 2 S 7.880410 12.311275 11.265296 3 Au 8.400815 9.800801 4.629368 4 S 6.889103 9.681792 2.735659 5 Au 9.526968 12.877336 7.017001 6 Au 11.380952 13.585697 8.996679 7 Au 7.584370 12.942794 5.009136 8 Au 7.703305 8.144318 6.990773 9 Au 6.159799 9.396892 8.960277 10 Au 8.682135 6.435108 5.015384 11 Au 12.324385 11.865540 7.048263 12 Au 14.738517 10.850826 7.747405 13 Au 11.799645 14.403250 6.272878 14 Au 13.777845 10.624018 5.048455 15 Au 7.192820 11.056948 6.997316 16 S 5.240272 8.190783 10.836059 17 S 15.052725 9.754098 3.186036 18 Au 12.745659 8.951842 7.040171 19 Au 11.558464 10.269165 9.396093 20 S 13.041246 10.647147 11.269084 21 Au 10.649295 11.496626 4.657286 22 S 11.313312 12.872548 2.769787 23 Au 12.432191 6.990788 9.004904 24 S 11.219213 16.586794 5.445845 25 S 10.766579 15.031353 10.827311 26 Au 10.471727 7.057938 7.040482 27 S 13.934868 6.784308 10.880779 28 Au 12.926900 6.221467 6.281630 29 S 15.104340 5.635646 5.446940 30 S 16.724348 9.836000 8.642288 31 Au 8.384207 5.476233 7.716990 32 S 6.515582 4.250317 8.609493 33 S 7.306251 5.812453 3.126381 34 S 7.726788 14.456898 3.131420 35 Au 9.405049 8.456855 9.379694 36 S 9.022191 6.954296 11.241106 37 Au 10.999515 8.702281 4.655134 38 S 11.868620 7.485282 2.746949 39 Au 6.880946 13.652506 7.708440 40 Au 5.245855 9.348786 6.231233 41 S 3.664964 7.737510 5.379626 42 S 6.745538 15.900753 8.554273 43 Au 5.858529 6.229228 9.695065 44 Au 5.484273 6.746165 4.275946 45 Au 8.766209 15.471584 9.674079 46 Au 9.440705 15.531151 4.327146 47 Au 15.329926 8.303268 9.748125 48 Au 15.096029 7.700962 4.327979 49 Au 11.256966 5.470661 3.798048 50 S 10.580867 3.399461 4.688375 51 Au 11.029220 3.741331 6.973890 52 Au 10.268565 5.273348 10.165845 53 S 11.562885 3.521601 9.256900 54 Au 13.357459 13.330433 3.840332 55 S 15.481320 13.821124 4.738482 56 Au 14.950180 13.999677 7.024975 57 Au 13.919919 12.552163 10.206906 58 S 14.812866 14.538688 9.309415 59 Au 5.448289 11.206308 3.798507 60 S 3.978252 12.810209 4.703779 61 Au 4.078926 12.259585 6.989508 62 Au 5.798321 12.148270 10.182714 63 S 3.635641 11.912316 9.276855 64 Au 9.992352 9.989283 7.012805 65 C 2.682074 8.491123 4.021507 66 C 7.122679 3.993227 3.313556 67 C 3.424716 8.355683 10.600429 68 C 7.083420 3.169749 9.983859 69 C 2.695303 13.413848 9.767945 70 C 2.284640 12.289795 4.214963 71 C 7.738212 10.696836 1.458021 72 C 7.806916 10.987001 12.539243 73 C 5.495615 15.985273 9.898342 74 C 11.818995 16.514121 10.552322 75 C 12.363102 17.064793 4.089078 76 C 6.239285 15.521298 3.313669 77 C 11.761934 11.642272 1.478644 78 C 15.857808 15.552383 4.251082 79 C 16.565747 14.611446 9.856423 80 C 11.925508 11.343102 12.556511 81 C 17.397363 10.895146 9.983753 82 C 14.708004 5.136015 10.634150 83 C 14.933473 4.392743 4.105672 84 C 16.722615 10.478929 3.441978 85 C 10.574002 7.704404 1.458585 86 C 11.840629 2.166569 4.167862 87 C 10.722228 1.959324 9.739020 88 C 10.169898 7.579359 12.534953 89 H 2.278134 7.680724 3.401450 90 H 3.296440 9.164351 3.411041 91 H 1.856237 9.045822 4.484448 92 H 6.943307 3.718143 4.358792 93 H 8.056499 3.531394 2.969887 94 H 6.283826 3.669166 2.684907 95 H 2.931125 7.614744 11.242244 96 H 3.145467 8.193596 9.553333 97 H 3.144581 9.372404 10.902307 98 H 7.414897 2.221520 9.541913 99 H 6.232079 2.985820 10.650892 100 H 7.903283 3.638207 10.542622 101 H 2.688348 13.467960 10.863545 102 H 1.671477 13.296930 9.391029 103 H 3.145688 14.317566 9.348770 104 H 2.065631 11.275974 4.558264 105 H 2.216977 12.344045 3.121080 106 H 1.578796 12.998847 4.665800 107 H 7.037590 10.862379 0.629636 108 H 8.597145 10.113536 1.104478 109 H 8.073984 11.656652 1.866273 110 H 8.819330 10.876305 12.946341 111 H 7.465364 10.037873 12.111496 112 H 7.121469 11.311287 13.332129 113 H 5.494234 15.067398 10.498728 114 H 4.516194 16.134129 9.426615 115 H 5.731529 16.850661 10.530866 116 H 11.822235 16.807691 9.496805 117 H 12.838809 16.257397 10.864008 118 H 11.425296 17.330891 11.170848 119 H 11.862616 17.816930 3.466114 120 H 12.645239 16.196972 3.480518 121 H 13.253643 17.508439 4.552150 122 H 5.379683 14.949017 2.944079 123 H 6.390805 16.420378 2.703107 124 H 6.073458 15.796302 4.361225 125 H 12.344050 12.153330 0.701282 126 H 10.822838 11.270458 1.050438 127 H 12.345510 10.815081 1.898110 128 H 15.871402 15.603092 3.155415 129 H 16.852391 15.793690 4.648086 130 H 15.118177 16.248611 4.654530 131 H 16.998500 15.539941 9.461049 132 H 17.134442 13.751821 9.492444 133 H 16.576293 14.634567 10.952946 134 H 11.306583 10.515823 12.924572 135 H 11.292567 12.140305 12.150446 136 H 12.545734 11.733307 13.373648 137 H 18.016633 11.666534 9.508592 138 H 18.025704 10.271571 10.633150 139 H 16.592820 11.358730 10.567713 140 H 14.966998 4.970611 9.582455 141 H 13.981261 4.379823 10.955736 142 H 15.608412 5.087870 11.259434 143 H 14.840105 3.407887 4.581426 144 H 15.844812 4.418985 3.495244 145 H 14.054657 4.595796 3.481590 146 H 16.682498 11.528615 3.125654 147 H 17.433105 9.922146 2.817838 148 H 17.020363 10.427046 4.494919 149 H 10.748639 6.964876 0.667086 150 H 10.691418 8.716567 1.053256 151 H 9.568687 7.575747 1.875394 152 H 11.855271 2.137595 3.071513 153 H 11.526956 1.192569 4.564372 154 H 12.831520 2.422774 4.551195 155 H 10.770781 1.873127 10.832013 156 H 11.273922 1.132935 9.273685 157 H 9.680491 1.948646 9.407357 158 H 11.154541 7.814459 12.115328 159 H 10.266093 6.809724 13.311043 160 H 9.712706 8.480038 12.963182 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.394E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.187920 Norm of Displacement of Cartesian Coordinates: 0.144511 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 58 -18979.0484474 -0.0000564 0.000608 0.029547 Step 58 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.564168E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.608227E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.295470E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.649328Ha -20.4669179Ha 1.51E-02 25.0m 1 Ef -18978.642212Ha -20.4598015Ha 1.18E-02 25.1m 2 Ef -18978.650319Ha -20.4679094Ha 2.43E-03 25.1m 3 Ef -18978.649707Ha -20.4672965Ha 1.17E-03 25.1m 4 Ef -18978.649619Ha -20.4672086Ha 8.15E-04 25.1m 5 Ef -18978.649585Ha -20.4671745Ha 5.55E-04 25.1m 6 Ef -18978.649586Ha -20.4671762Ha 9.09E-05 25.2m 7 Ef -18978.649607Ha -20.4671967Ha 3.90E-05 25.2m 8 Ef -18978.649611Ha -20.4672012Ha 1.88E-05 25.2m 9 Ef -18978.649613Ha -20.4672026Ha 1.11E-05 25.2m 10 Ef -18978.649613Ha -20.4672033Ha 6.68E-06 25.2m 11 Ef -18978.649614Ha -20.4672043Ha 2.45E-06 25.3m 12 Ef -18978.649615Ha -20.4672047Ha 1.13E-06 25.3m 13 Ef -18978.649615Ha -20.4672048Ha 6.73E-07 25.3m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16633Ha -4.526eV Energy of Lowest Unoccupied Molecular Orbital: -0.11460Ha -3.118eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.843570 21.201657 17.700932 -0.000822 -0.001732 -0.000056 df S 14.889766 23.263978 21.286539 0.000390 0.000497 -0.000346 df Au 15.878594 18.522232 8.746831 -0.000010 0.001399 -0.000041 df S 13.020854 18.302358 5.169154 -0.000417 -0.000849 0.000169 df Au 18.005630 24.336098 13.261244 -0.000316 0.000162 -0.000249 df Au 21.504353 25.676031 17.002662 0.001552 0.003432 0.001661 df Au 14.333657 24.453225 9.469372 -0.001537 0.002039 -0.001115 df Au 14.556243 15.392625 13.208722 -0.000035 -0.000369 0.000109 df Au 11.638372 17.749164 16.933185 -0.003520 -0.001145 0.001834 df Au 16.407259 12.166372 9.477885 -0.001614 -0.002788 -0.001764 df Au 23.291866 22.420033 13.325720 0.000151 0.000235 -0.000266 df Au 27.855042 20.502740 14.643524 -0.003071 -0.000761 0.001181 df Au 22.302208 27.217071 11.861759 -0.001529 -0.003782 -0.001051 df Au 26.039124 20.078209 9.540686 0.002867 0.000758 -0.001429 df Au 13.594322 20.890999 13.227655 -0.000273 0.000132 -0.000247 df S 9.906527 15.474338 20.479062 -0.000359 0.000184 0.000064 df S 28.442408 18.435285 6.021019 -0.000125 -0.000086 0.000121 df Au 24.087208 16.918275 13.303571 0.000125 -0.000078 0.000280 df Au 21.841071 19.402234 17.760971 -0.000800 0.001456 -0.000025 df S 24.646936 20.126173 21.295321 0.000731 -0.000745 -0.000374 df Au 20.126032 21.727927 8.803632 0.001261 -0.000748 -0.000180 df S 21.382800 24.324033 5.236374 -0.000621 0.001190 0.000172 df Au 23.493499 13.215389 17.014410 0.002709 -0.002463 0.001611 df S 21.205668 31.342922 10.297556 0.000188 0.000278 -0.000053 df S 20.341355 28.408252 20.458705 0.000028 -0.000501 -0.000274 df Au 19.785514 13.343482 13.305600 -0.000018 -0.000262 0.000134 df S 26.324962 12.825960 20.563856 -0.000388 -0.000047 -0.000211 df Au 24.426235 11.761451 11.868878 -0.002411 0.003109 -0.000836 df S 28.541449 10.648616 10.293420 0.000017 -0.000110 -0.000118 df S 31.606506 18.583904 16.339477 0.000206 -0.000017 0.000215 df Au 15.840613 10.352369 14.582835 0.001237 0.003050 0.001208 df S 12.310022 8.028973 16.264137 0.000102 -0.000022 -0.000103 df S 13.809184 10.994437 5.908452 0.000230 0.000161 0.000068 df S 14.612933 27.315874 5.922357 0.000007 0.000042 0.000061 df Au 17.766620 15.983216 17.725367 0.001541 0.000544 0.000058 df S 17.048856 13.139924 21.240979 -0.000824 -0.000387 -0.000185 df Au 20.786898 16.447035 8.796363 -0.001506 -0.001017 -0.000275 df S 22.426122 14.145718 5.190530 0.001068 0.000252 0.000287 df Au 13.005951 25.796225 14.569599 0.001902 -0.001981 0.001182 df Au 9.912188 17.665336 11.776456 0.003994 0.000909 -0.001273 df S 6.920825 14.624346 10.165246 0.000125 -0.000128 -0.000047 df S 12.745948 30.048205 16.157007 0.000136 -0.000184 -0.000016 df Au 11.073046 11.766723 18.320870 0.000265 -0.000117 -0.000343 df Au 10.363567 12.760843 8.077677 -0.000251 -0.000005 0.000008 df Au 16.562164 29.239081 18.275024 -0.000231 0.000158 -0.000127 df Au 17.843790 29.347835 8.185435 -0.000125 -0.000633 0.000114 df Au 28.965849 15.691013 18.426181 -0.000081 0.000227 -0.000148 df Au 28.524145 14.552826 8.177407 0.000114 -0.000033 -0.000125 df Au 21.265936 10.340935 7.177891 -0.000006 0.000067 -0.000025 df S 19.987722 6.424503 8.856247 0.000033 -0.000036 0.000231 df Au 20.839153 7.073144 13.174988 -0.000248 0.000142 0.000019 df Au 19.405415 9.968097 19.204520 -0.000076 0.000227 0.000217 df S 21.856160 6.659605 17.488619 0.000177 -0.000147 -0.000265 df Au 25.243362 25.192520 7.259321 -0.000137 -0.000621 -0.000098 df S 29.257944 26.112883 8.957094 0.000306 0.000238 0.000133 df Au 28.257380 26.456893 13.278127 0.000072 0.000035 0.000221 df Au 26.302969 23.728248 19.283241 0.000023 0.000019 0.000029 df S 27.992668 27.483639 17.591854 -0.000091 0.000023 -0.000184 df Au 10.299748 21.183078 7.179919 0.000241 0.000017 0.000019 df S 7.518453 24.212362 8.889006 0.000108 0.000094 0.000310 df Au 7.705520 23.164244 13.207269 -0.000050 0.000036 -0.000080 df Au 10.955678 22.953293 19.240026 0.000009 0.000879 0.000439 df S 6.868479 22.498777 17.529000 0.000010 -0.000505 -0.000479 df Au 18.883070 18.878626 13.253583 0.000030 0.000156 0.000350 df C 5.059545 16.053574 7.605639 -0.000215 -0.000159 0.000024 df C 13.457293 7.557551 6.257925 -0.000453 0.000102 0.000146 df C 6.474801 15.781704 20.037732 -0.000037 0.000225 0.000225 df C 13.386742 5.985777 18.859097 0.000005 -0.000039 0.000070 df C 5.086340 25.330656 18.461196 -0.000233 -0.000120 0.000085 df C 4.320337 23.227658 7.957594 -0.000004 -0.000787 -0.000134 df C 14.628438 20.222069 2.756163 -0.000080 0.000231 -0.000123 df C 14.749754 20.762725 23.695768 0.000242 -0.000060 -0.000041 df C 10.386239 30.205807 18.699696 0.000018 0.000027 0.000098 df C 22.327624 31.211194 19.933715 0.000156 0.000183 0.000185 df C 23.366605 32.247096 7.734212 -0.000144 0.000290 -0.000076 df C 11.799885 29.326360 6.256405 0.000001 0.000302 -0.000111 df C 22.232436 21.994127 2.800723 -0.000075 -0.000280 -0.000032 df C 29.976554 29.381937 8.032178 -0.000740 0.000044 -0.000450 df C 31.303459 27.616080 18.627905 -0.000027 -0.000243 -0.000063 df C 22.535404 21.440010 23.726600 -0.000461 -0.000043 0.000109 df C 32.877278 20.582226 18.877074 -0.000082 -0.000164 -0.000007 df C 27.786981 9.709453 20.101924 0.000097 -0.000053 0.000187 df C 28.213815 8.298524 7.762593 -0.000056 0.000179 0.000129 df C 31.598639 19.805284 6.493497 0.000229 -0.000205 -0.000058 df C 19.977335 14.560242 2.757318 0.000003 -0.000036 -0.000502 df C 22.365136 4.093407 7.868194 0.000179 -0.000048 -0.000300 df C 20.273658 3.706613 18.406956 0.000055 -0.000203 -0.000222 df C 19.224618 14.317312 23.683302 0.000109 -0.000024 -0.000099 df H 4.287373 14.524607 6.436564 0.000114 0.000003 0.000005 df H 6.220425 17.321961 6.447614 -0.000005 0.000051 -0.000028 df H 3.505706 17.108072 8.484885 0.000028 0.000135 -0.000046 df H 13.119695 7.035352 8.232800 0.000149 -0.000035 0.000047 df H 15.221382 6.684025 5.607588 0.000061 -0.000095 -0.000008 df H 11.872361 6.947516 5.068560 0.000085 -0.000045 -0.000066 df H 5.544367 14.380087 21.250562 -0.000020 -0.000061 -0.000105 df H 5.945414 15.475756 18.059290 -0.000057 -0.000104 0.000008 df H 5.943797 17.702752 20.607984 0.000039 0.000015 -0.000092 df H 14.020340 4.197436 18.021544 -0.000143 -0.000081 0.000043 df H 11.777073 5.629503 20.116164 0.000028 0.000137 0.000140 df H 14.931522 6.873981 19.918945 0.000072 -0.000000 -0.000006 df H 5.067750 25.424944 20.531982 0.000281 0.000160 -0.000009 df H 3.153598 25.111037 17.743803 -0.000006 -0.000051 0.000058 df H 5.938275 27.043493 17.680429 -0.000075 0.000066 -0.000132 df H 3.902614 21.314266 8.610829 -0.000040 0.000062 0.000134 df H 4.199180 23.325616 5.889889 -0.000113 0.000296 0.000041 df H 2.984750 24.571526 8.800654 -0.000077 0.000065 -0.000080 df H 13.305025 20.539626 1.191340 0.000080 -0.000161 -0.000104 df H 16.248884 19.116655 2.086494 0.000110 0.000051 0.000080 df H 15.268013 22.032486 3.531324 0.000001 0.000015 0.000007 df H 16.660865 20.559620 24.472124 0.000013 0.000056 0.000068 df H 14.109688 18.967073 22.887709 -0.000079 -0.000013 0.000062 df H 13.447522 21.374340 25.188861 -0.000154 -0.000036 -0.000013 df H 10.382182 28.468559 19.829998 -0.000026 -0.000018 -0.000030 df H 8.534350 30.490134 17.810642 -0.000056 0.000061 0.000020 df H 10.833839 31.838230 19.898390 0.000087 0.000012 0.000020 df H 22.330665 31.764356 17.938445 -0.000024 0.000062 -0.000035 df H 24.256622 30.727394 20.518266 0.000027 -0.000056 -0.000103 df H 21.584797 32.755808 21.101723 -0.000090 0.000045 -0.000115 df H 22.423522 33.672287 6.559789 0.000007 -0.000050 0.000010 df H 23.897889 30.607910 6.582085 0.000044 -0.000029 0.000014 df H 25.051893 33.079702 8.610406 0.000067 -0.000136 -0.000013 df H 10.177447 28.240996 5.558849 -0.000031 -0.000045 0.000041 df H 12.086216 31.021932 5.097953 0.000013 -0.000003 0.000011 df H 11.482004 29.849077 8.234446 -0.000042 -0.000072 0.000012 df H 23.333460 22.957359 1.330918 -0.000004 0.000049 -0.000007 df H 20.457818 21.289985 1.992960 0.000002 -0.000007 0.000049 df H 23.334422 20.432428 3.597126 0.000053 0.000056 -0.000058 df H 30.022150 29.471240 5.961841 0.000162 -0.000009 0.000048 df H 31.849621 29.840237 8.797621 0.000075 0.000069 0.000035 df H 28.574425 30.701268 8.779822 0.000261 0.000103 0.000359 df H 32.129443 29.359940 17.865554 0.000067 0.000063 0.000104 df H 32.372375 25.980552 17.957364 0.000062 0.000024 -0.000013 df H 31.321547 27.679551 20.699821 -0.000022 0.000055 -0.000029 df H 21.370514 19.874318 24.424976 0.000125 -0.000032 0.000039 df H 21.336109 22.942983 22.957545 0.000145 0.000191 0.000054 df H 23.705841 22.182287 25.269880 0.000031 0.000069 0.000022 df H 34.059084 22.033303 17.982820 0.000044 0.000018 0.000008 df H 34.052347 19.399438 20.111426 0.000048 0.000000 -0.000010 df H 31.356725 21.469211 19.971494 -0.000006 0.000043 -0.000022 df H 28.277845 9.396007 18.114989 -0.000038 -0.000054 -0.000033 df H 26.412908 8.281145 20.709123 0.000018 0.000017 -0.000097 df H 29.487820 9.619990 21.284597 0.000036 0.000013 -0.000095 df H 28.018749 6.439793 8.662669 -0.000045 -0.000156 -0.000087 df H 29.941612 8.332424 6.616751 -0.000004 -0.000051 0.000050 df H 26.560825 8.691897 6.575652 0.000030 0.000003 -0.000026 df H 31.519057 21.787943 5.892950 0.000020 0.000128 0.000097 df H 32.938476 18.751604 5.312694 -0.000071 0.000070 -0.000054 df H 32.166145 19.712831 8.482218 -0.000016 -0.000003 0.000011 df H 20.302195 13.158902 1.264279 -0.000070 -0.000075 0.000148 df H 20.203411 16.470946 1.987171 -0.000008 0.000014 0.000079 df H 18.077815 14.324605 3.547839 -0.000077 0.000047 0.000047 df H 22.389174 4.039660 5.796335 0.000061 0.000085 0.000034 df H 21.771666 2.253072 8.617458 0.000036 -0.000031 -0.000032 df H 24.239318 4.575557 8.589439 -0.000004 -0.000030 0.000151 df H 20.369615 3.548335 20.472584 -0.000132 0.000031 0.000029 df H 21.317411 2.145038 17.529066 0.000075 0.000095 0.000111 df H 18.303730 3.682716 17.784808 -0.000082 0.000035 0.000017 df H 21.082434 14.765620 22.885860 0.000015 0.000026 0.000011 df H 19.413008 12.858662 25.144658 0.000011 -0.000043 0.000039 df H 18.361382 16.016075 24.500659 -0.000020 0.000014 0.000050 df binding energy -20.8660962Ha -567.79561eV -13093.935kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.4824146Ha Electrostatic = -1.6622248Ha Exchange-correlation = 7.3715122Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3988914Ha ===================== Total DFT-D energy = -18979.0485063Ha Total Energy Binding E Time Iter Ef -18979.048506Ha -20.8660962Ha 25.4m 15 Df binding energy extrapolated to T=0K -20.8660962 Ha -567.79561 eV Evaluating last optimization step: Predicted energy change = -0.394E-04 Ha Actual energy change = -0.589E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.913233 11.219434 9.366930 2 S 7.879325 12.310767 11.264351 3 Au 8.402590 9.801543 4.628624 4 S 6.890339 9.685191 2.735399 5 Au 9.528169 12.878108 7.017548 6 Au 11.379614 13.587171 8.997421 7 Au 7.585045 12.940089 5.010976 8 Au 7.702832 8.145427 6.989755 9 Au 6.158761 9.392453 8.960656 10 Au 8.682348 6.438167 5.015481 11 Au 12.325525 11.864171 7.051667 12 Au 14.740253 10.849583 7.749019 13 Au 11.801820 14.402654 6.276972 14 Au 13.779311 10.624930 5.048713 15 Au 7.193805 11.055041 6.999773 16 S 5.242308 8.188667 10.837053 17 S 15.051074 9.755532 3.186186 18 Au 12.746402 8.952766 7.039947 19 Au 11.557797 10.267220 9.398701 20 S 13.042597 10.650312 11.268998 21 Au 10.650238 11.497924 4.658681 22 S 11.315290 12.871724 2.770970 23 Au 12.432224 6.993283 9.003638 24 S 11.221556 16.585960 5.449232 25 S 10.764182 15.032999 10.826280 26 Au 10.470043 7.061066 7.041020 27 S 13.930570 6.787206 10.881924 28 Au 12.925807 6.223892 6.280740 29 S 15.103484 5.635005 5.447044 30 S 16.725443 9.834179 8.646479 31 Au 8.382491 5.478238 7.716904 32 S 6.514183 4.248749 8.606611 33 S 7.307506 5.818006 3.126618 34 S 7.732831 14.454938 3.133977 35 Au 9.401690 8.457953 9.379860 36 S 9.021866 6.953348 11.240242 37 Au 10.999952 8.703396 4.654835 38 S 11.867392 7.485592 2.746710 39 Au 6.882453 13.650774 7.709900 40 Au 5.245304 9.348093 6.231832 41 S 3.662343 7.738871 5.379216 42 S 6.744865 15.900825 8.549920 43 Au 5.859604 6.226682 9.694987 44 Au 5.484163 6.752748 4.274523 45 Au 8.764320 15.472655 9.670726 46 Au 9.442527 15.530205 4.331545 47 Au 15.328067 8.303327 9.750715 48 Au 15.094327 7.701024 4.327297 49 Au 11.253449 5.472187 3.798376 50 S 10.577047 3.399700 4.686524 51 Au 11.027605 3.742946 6.971903 52 Au 10.268903 5.274890 10.162594 53 S 11.565782 3.524111 9.254579 54 Au 13.358212 13.331308 3.841467 55 S 15.482637 13.818342 4.739890 56 Au 14.953161 14.000385 7.026482 57 Au 13.918932 12.556448 10.204252 58 S 14.813082 14.543715 9.309208 59 Au 5.450392 11.209602 3.799449 60 S 3.978594 12.812630 4.703859 61 Au 4.077586 12.257990 6.988986 62 Au 5.797495 12.146359 10.181383 63 S 3.634643 11.905840 9.275947 64 Au 9.992490 9.990139 7.013494 65 C 2.677396 8.495186 4.024731 66 C 7.121293 3.999284 3.311551 67 C 3.426317 8.351318 10.603511 68 C 7.083959 3.167537 9.979804 69 C 2.691575 13.404406 9.769244 70 C 2.286224 12.291547 4.210977 71 C 7.741036 10.701058 1.458499 72 C 7.805234 10.987161 12.539260 73 C 5.496161 15.984225 9.895453 74 C 11.815270 16.516253 10.548467 75 C 12.365075 17.064428 4.092769 76 C 6.244230 15.518841 3.310747 77 C 11.764898 11.638791 1.482079 78 C 15.862909 15.548252 4.250445 79 C 16.565077 14.613800 9.857463 80 C 11.925222 11.345565 12.555576 81 C 17.397906 10.891645 9.989317 82 C 14.704237 5.138021 10.637480 83 C 14.930108 4.391390 4.107787 84 C 16.721280 10.480505 3.436211 85 C 10.571551 7.704948 1.459110 86 C 11.835120 2.166138 4.163669 87 C 10.728358 1.961455 9.740542 88 C 10.173230 7.576395 12.532664 89 H 2.268780 7.686091 3.406083 90 H 3.291707 9.166387 3.411930 91 H 1.855140 9.053202 4.490008 92 H 6.942644 3.722948 4.356610 93 H 8.054808 3.537034 2.967408 94 H 6.282583 3.676467 2.682166 95 H 2.933953 7.609614 11.245313 96 H 3.146178 8.189417 9.556565 97 H 3.145322 9.367893 10.905276 98 H 7.419245 2.221187 9.536590 99 H 6.232159 2.979005 10.645016 100 H 7.901421 3.637554 10.540652 101 H 2.681738 13.454301 10.865057 102 H 1.668812 13.288189 9.389616 103 H 3.142400 14.310800 9.356080 104 H 2.065175 11.279024 4.556655 105 H 2.222110 12.343385 3.116795 106 H 1.579462 13.002691 4.657105 107 H 7.040716 10.869102 0.630430 108 H 8.598539 10.116098 1.104125 109 H 8.079485 11.659090 1.868696 110 H 8.816550 10.879682 12.950091 111 H 7.466525 10.036943 12.111654 112 H 7.116122 11.310814 13.329371 113 H 5.494014 15.064913 10.493583 114 H 4.516184 16.134684 9.424986 115 H 5.733021 16.848066 10.529775 116 H 11.816879 16.808973 9.492616 117 H 12.836051 16.260237 10.857799 118 H 11.422183 17.333627 11.166551 119 H 11.866017 17.818607 3.471291 120 H 12.646218 16.197009 3.483090 121 H 13.256891 17.505024 4.556431 122 H 5.385673 14.944492 2.941616 123 H 6.395750 16.416099 2.697721 124 H 6.076015 15.795451 4.357481 125 H 12.347535 12.148511 0.704292 126 H 10.825811 11.266175 1.054629 127 H 12.348045 10.812375 1.903517 128 H 15.887037 15.595509 3.154870 129 H 16.854094 15.790773 4.655501 130 H 15.120934 16.246411 4.646082 131 H 17.002169 15.536611 9.454044 132 H 17.130723 13.748316 9.502628 133 H 16.574649 14.647388 10.953873 134 H 11.308789 10.517036 12.925141 135 H 11.290583 12.140904 12.148610 136 H 12.544591 11.738361 13.372245 137 H 18.023291 11.659522 9.516099 138 H 18.019726 10.265741 10.642508 139 H 16.593264 11.361017 10.568459 140 H 14.963991 4.972153 9.586039 141 H 13.977109 4.382193 10.958796 142 H 15.604283 5.090680 11.263323 143 H 14.826883 3.407792 4.584087 144 H 15.844419 4.409329 3.501434 145 H 14.055383 4.599554 3.479685 146 H 16.679167 11.529683 3.118415 147 H 17.430291 9.922921 2.811356 148 H 17.021591 10.431581 4.488597 149 H 10.743459 6.963391 0.669028 150 H 10.691185 8.716050 1.051566 151 H 9.566368 7.580255 1.877436 152 H 11.847840 2.137696 3.067288 153 H 11.521069 1.192274 4.560162 154 H 12.826895 2.421281 4.545336 155 H 10.779136 1.877698 10.833625 156 H 11.280688 1.135105 9.275982 157 H 9.685917 1.948810 9.411315 158 H 11.156344 7.813630 12.110676 159 H 10.272921 6.804511 13.305980 160 H 9.716425 8.475342 12.965190 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.394E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.204020 Norm of Displacement of Cartesian Coordinates: 0.134970 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 59 -18979.0485063 -0.0000589 0.000480 0.026100 Step 59 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.588913E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.479503E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.261000E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.649317Ha -20.4669071Ha 1.51E-02 25.5m 1 Ef -18978.642187Ha -20.4597774Ha 1.18E-02 25.5m 2 Ef -18978.650304Ha -20.4678936Ha 2.43E-03 25.5m 3 Ef -18978.649679Ha -20.4672691Ha 1.17E-03 25.5m 4 Ef -18978.649591Ha -20.4671805Ha 8.17E-04 25.6m 5 Ef -18978.649555Ha -20.4671453Ha 5.53E-04 25.6m 6 Ef -18978.649557Ha -20.4671466Ha 9.09E-05 25.6m 7 Ef -18978.649577Ha -20.4671672Ha 3.89E-05 25.6m 8 Ef -18978.649582Ha -20.4671717Ha 1.88E-05 25.6m 9 Ef -18978.649583Ha -20.4671731Ha 1.11E-05 25.7m 10 Ef -18978.649584Ha -20.4671738Ha 6.66E-06 25.7m 11 Ef -18978.649585Ha -20.4671748Ha 2.44E-06 25.7m 12 Ef -18978.649585Ha -20.4671751Ha 1.13E-06 25.7m 13 Ef -18978.649585Ha -20.4671753Ha 6.77E-07 25.7m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16638Ha -4.527eV 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 16.844965 21.203317 17.703383 -0.000913 -0.001684 0.000107 df S 14.888736 23.262686 21.285221 0.000477 0.000347 -0.000509 df Au 15.883068 18.522917 8.743196 0.000128 0.001313 -0.000117 df S 13.022990 18.309536 5.167779 -0.000427 -0.000863 0.000254 df Au 18.008290 24.336637 13.262386 -0.000248 0.000241 -0.000216 df Au 21.500633 25.679902 17.003564 0.001451 0.003503 0.001546 df Au 14.336211 24.451865 9.471570 -0.001581 0.001995 -0.001048 df Au 14.556205 15.395239 13.206127 -0.000060 -0.000325 0.000114 df Au 11.638842 17.744066 16.931617 -0.003549 -0.001332 0.001868 df Au 16.405364 12.169656 9.479052 -0.001688 -0.002687 -0.001707 df Au 23.293577 22.417922 13.332162 0.000130 0.000200 -0.000176 df Au 27.858254 20.500552 14.645848 -0.003050 -0.000750 0.001187 df Au 22.305006 27.216918 11.868116 -0.001599 -0.003743 -0.000915 df Au 26.042081 20.079635 9.541248 0.003012 0.000581 -0.001746 df Au 13.597210 20.890512 13.230582 -0.000158 0.000158 -0.000131 df S 9.915102 15.474275 20.480048 -0.000297 0.000369 -0.000114 df S 28.439549 18.440112 6.020492 0.000055 0.000226 0.000325 df Au 24.088054 16.919443 13.301647 0.000160 -0.000231 0.000269 df Au 21.839278 19.395774 17.766536 -0.000829 0.001483 0.000143 df S 24.647912 20.129363 21.296022 0.000680 -0.000838 -0.000198 df Au 20.127965 21.729786 8.804808 0.001204 -0.000753 -0.000282 df S 21.387511 24.321674 5.237620 -0.000517 0.001101 0.000356 df Au 23.492267 13.218806 17.009346 0.002755 -0.002384 0.001476 df S 21.209221 31.342213 10.302013 0.000193 0.000233 -0.000221 df S 20.338468 28.411762 20.458963 0.000145 -0.000536 -0.000268 df Au 19.780839 13.347861 13.305476 -0.000212 -0.000119 0.000128 df S 26.314988 12.830909 20.565318 -0.000386 0.000245 -0.000324 df Au 24.423390 11.765290 11.864998 -0.002299 0.003167 -0.000858 df S 28.538642 10.647951 10.289701 0.000077 -0.000427 -0.000255 df S 31.607079 18.581184 16.349397 0.000234 -0.000043 0.000324 df Au 15.835747 10.353768 14.582582 0.001218 0.003056 0.001209 df S 12.307789 8.024621 16.265190 -0.000005 -0.000113 -0.000077 df S 13.812233 10.999925 5.908458 0.000362 -0.000120 0.000245 df S 14.623805 27.314902 5.924430 0.000217 0.000231 0.000168 df Au 17.758146 15.984821 17.726111 0.001440 0.000570 0.000103 df S 17.048011 13.136460 21.238192 -0.000893 -0.000457 -0.000382 df Au 20.788421 16.449765 8.794946 -0.001580 -0.000956 -0.000382 df S 22.424543 14.146225 5.190337 0.001126 0.000252 0.000354 df Au 13.009069 25.796942 14.569689 0.001913 -0.001923 0.001248 df Au 9.914353 17.664915 11.775706 0.004061 0.000781 -0.001251 df S 6.919210 14.627007 10.164093 -0.000038 -0.000117 -0.000195 df S 12.746087 30.050643 16.151094 0.000242 -0.000176 -0.000103 df Au 11.078226 11.763130 18.324759 0.000321 -0.000139 -0.000331 df Au 10.366296 12.771198 8.075554 -0.000153 0.000182 0.000079 df Au 16.559862 29.242168 18.271873 -0.000383 0.000198 -0.000201 df Au 17.847019 29.348060 8.191261 -0.000287 -0.000719 0.000091 df Au 28.960522 15.690812 18.431444 -0.000204 0.000104 -0.000082 df Au 28.518905 14.555361 8.175996 -0.000083 0.000016 -0.000087 df Au 21.260497 10.342643 7.177061 -0.000140 0.000220 -0.000022 df S 19.984473 6.423419 8.852015 0.000124 -0.000153 0.000069 df Au 20.838420 7.073587 13.171027 -0.000296 0.000191 -0.000011 df Au 19.405504 9.968774 19.197452 -0.000116 0.000275 0.000202 df S 21.860513 6.661648 17.484973 0.000237 -0.000205 -0.000063 df Au 25.244498 25.195852 7.261653 -0.000214 -0.000535 -0.000116 df S 29.258341 26.110652 8.961151 0.000169 0.000196 0.000152 df Au 28.259518 26.456859 13.282012 0.000170 -0.000047 0.000319 df Au 26.299442 23.733975 19.279712 0.000038 0.000172 -0.000175 df S 27.992998 27.490096 17.593340 0.000067 0.000114 -0.000134 df Au 10.304333 21.190329 7.181831 0.000308 0.000090 0.000069 df S 7.519510 24.217063 8.889603 0.000042 0.000073 0.000171 df Au 7.705999 23.163364 13.207655 -0.000003 0.000025 -0.000064 df Au 10.954323 22.953379 19.238510 0.000027 0.000973 0.000439 df S 6.866895 22.492024 17.529028 -0.000138 -0.000496 -0.000320 df Au 18.883349 18.879630 13.254103 -0.000021 0.000109 0.000286 df C 5.053289 16.062302 7.612790 -0.000198 -0.000187 0.000128 df C 13.457605 7.563914 6.252585 -0.000451 0.000183 0.000049 df C 6.482449 15.776923 20.044979 0.000019 0.000047 0.000251 df C 13.391203 5.980411 18.856234 0.000022 0.000073 0.000159 df C 5.079938 25.319287 18.462324 -0.000225 -0.000194 -0.000122 df C 4.323509 23.230361 7.953885 -0.000008 -0.000641 -0.000080 df C 14.630779 20.229897 2.754475 -0.000063 0.000362 -0.000239 df C 14.745467 20.762663 23.695658 0.000253 -0.000121 -0.000035 df C 10.385087 30.202065 18.693054 0.000208 -0.000027 0.000160 df C 22.325007 31.213198 19.930077 0.000006 0.000138 0.000222 df C 23.371551 32.245183 7.740378 -0.000308 0.000264 -0.000084 df C 11.807003 29.321179 6.249156 0.000107 0.000412 -0.000112 df C 22.242301 21.991012 2.803936 -0.000008 -0.000261 -0.000157 df C 29.984378 29.377350 8.033729 -0.000762 0.000072 -0.000518 df C 31.303675 27.617243 18.626695 -0.000178 -0.000175 -0.000244 df C 22.532345 21.440252 23.724499 -0.000448 -0.000015 -0.000041 df C 32.874038 20.578352 18.889539 -0.000056 -0.000340 0.000033 df C 27.776385 9.711743 20.111542 0.000121 -0.000249 0.000116 df C 28.207008 8.295816 7.763140 -0.000029 0.000244 0.000269 df C 31.594860 19.812683 6.481562 0.000159 -0.000218 -0.000219 df C 19.973393 14.563335 2.759984 -0.000106 -0.000161 -0.000354 df C 22.358953 4.090169 7.863579 0.000160 -0.000085 -0.000179 df C 20.280424 3.708983 18.407250 -0.000007 -0.000127 -0.000209 df C 19.228887 14.310723 23.678779 0.000184 -0.000032 -0.000010 df H 4.271398 14.536779 6.445599 0.000103 0.000009 0.000014 df H 6.213118 17.328108 6.451005 -0.000012 0.000036 -0.000013 df H 3.506124 17.120824 8.498783 0.000039 0.000150 -0.000026 df H 13.120355 7.038892 8.226801 0.000183 -0.000026 0.000059 df H 15.221447 6.691010 5.601078 0.000043 -0.000050 0.000008 df H 11.872583 6.956383 5.062173 0.000106 -0.000031 -0.000071 df H 5.555516 14.374710 21.259679 -0.000016 -0.000035 -0.000091 df H 5.950067 15.471492 18.067219 -0.000058 -0.000037 -0.000014 df H 5.950194 17.697663 20.615686 0.000028 0.000054 -0.000112 df H 14.032471 4.196531 18.014902 -0.000122 -0.000076 0.000042 df H 11.781532 5.613759 20.110346 0.000024 0.000070 0.000071 df H 14.931775 6.871828 19.919103 0.000052 -0.000019 -0.000037 df H 5.048253 25.403680 20.533446 0.000251 0.000150 -0.000010 df H 3.151122 25.103275 17.733902 0.000037 -0.000058 0.000143 df H 5.936496 27.036749 17.696861 -0.000031 0.000077 -0.000070 df H 3.904443 21.318715 8.611514 -0.000039 0.000020 0.000112 df H 4.207627 23.320687 5.885555 -0.000095 0.000221 0.000028 df H 2.985938 24.576598 8.789673 -0.000064 0.000043 -0.000095 df H 13.304117 20.555634 1.194173 0.000077 -0.000178 -0.000080 df H 16.245171 19.119699 2.078136 0.000079 0.000024 0.000077 df H 15.278734 22.035860 3.532951 0.000044 -0.000029 0.000029 df H 16.654999 20.561966 24.476686 0.000006 0.000104 0.000096 df H 14.107857 18.966237 22.887425 -0.000096 -0.000002 0.000047 df H 13.439598 21.374923 25.185360 -0.000159 -0.000024 -0.000014 df H 10.377894 28.460389 19.816415 -0.000078 -0.000025 -0.000079 df H 8.533973 30.490663 17.803257 -0.000100 0.000079 0.000016 df H 10.831428 31.829670 19.898706 0.000044 0.000003 0.000029 df H 22.326517 31.765462 17.934478 0.000024 0.000054 -0.000053 df H 24.254935 30.728549 20.511315 0.000058 -0.000061 -0.000147 df H 21.585556 32.759123 21.098434 -0.000070 0.000043 -0.000115 df H 22.431301 33.672224 6.566052 0.000039 -0.000031 0.000044 df H 23.903202 30.605937 6.588407 0.000102 -0.000040 0.000047 df H 25.057143 33.075561 8.618373 0.000099 -0.000151 -0.000000 df H 10.187754 28.231152 5.551043 -0.000056 -0.000057 0.000054 df H 12.091965 31.014344 5.087164 -0.000009 -0.000070 -0.000023 df H 11.483844 29.846091 8.225722 -0.000084 -0.000139 0.000021 df H 23.345231 22.954095 1.335604 0.000000 0.000041 0.000013 df H 20.468987 21.285341 1.994635 -0.000000 -0.000025 0.000086 df H 23.343335 20.430161 3.603225 0.000024 0.000046 -0.000047 df H 30.048250 29.460381 5.963652 0.000184 -0.000019 0.000078 df H 31.850192 29.839532 8.814408 0.000064 0.000069 0.000014 df H 28.574797 30.698398 8.764175 0.000282 0.000108 0.000375 df H 32.135806 29.350706 17.848359 -0.000002 0.000005 0.000121 df H 32.365124 25.971303 17.969751 0.000062 -0.000019 0.000018 df H 31.324513 27.697826 20.698303 0.000016 0.000066 0.000020 df H 21.372255 19.871775 24.425011 0.000131 -0.000050 0.000055 df H 21.328014 22.937562 22.952595 0.000146 0.000157 0.000050 df H 23.699513 22.188200 25.267604 0.000026 0.000024 0.000060 df H 34.067509 22.022459 17.999034 0.000029 0.000069 0.000006 df H 34.035707 19.392329 20.132937 0.000013 -0.000010 -0.000028 df H 31.351979 21.476064 19.973006 0.000015 0.000144 -0.000091 df H 28.271009 9.395541 18.126045 -0.000019 -0.000025 -0.000021 df H 26.399971 8.285743 20.718728 0.000014 0.000028 -0.000070 df H 29.474744 9.623929 21.297962 0.000040 0.000028 -0.000092 df H 27.998507 6.440562 8.666851 -0.000044 -0.000109 -0.000085 df H 29.938407 8.316762 6.622224 0.000025 -0.000101 0.000040 df H 26.559067 8.695173 6.571129 0.000008 0.000018 0.000005 df H 31.510238 21.792990 5.874598 -0.000059 0.000077 0.000129 df H 32.933353 18.756424 5.301764 -0.000086 0.000068 -0.000017 df H 32.166865 19.728940 8.469413 -0.000018 0.000034 0.000018 df H 20.293534 13.160674 1.267106 -0.000041 -0.000030 0.000097 df H 20.203204 16.472628 1.987032 0.000006 0.000013 0.000036 df H 18.074306 14.333583 3.552896 -0.000046 0.000106 0.000046 df H 22.380010 4.033940 5.791669 0.000081 0.000075 0.000025 df H 21.764413 2.251331 8.615408 0.000005 -0.000007 -0.000054 df H 24.234965 4.571214 8.580541 0.000004 -0.000023 0.000106 df H 20.379879 3.552320 20.472767 -0.000102 0.000048 0.000007 df H 21.322966 2.146714 17.528897 0.000076 0.000065 0.000100 df H 18.309710 3.684170 17.788191 -0.000040 0.000036 0.000031 df H 21.084616 14.761502 22.877926 0.000034 -0.000007 0.000019 df H 19.421900 12.848785 25.135991 0.000040 -0.000019 -0.000009 df H 18.366435 16.007233 24.501886 -0.000021 0.000037 0.000064 df binding energy -20.8661550Ha -567.79721eV -13093.971kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.4839369Ha Electrostatic = -1.6620538Ha Exchange-correlation = 7.3728930Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3989796Ha ===================== Total DFT-D energy = -18979.0485650Ha Total Energy Binding E Time Iter Ef -18979.048565Ha -20.8661550Ha 25.9m 15 Df binding energy extrapolated to T=0K -20.8661550 Ha -567.79721 eV Evaluating last optimization step: Predicted energy change = -0.394E-04 Ha Actual energy change = -0.588E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.913971 11.220312 9.368227 2 S 7.878780 12.310083 11.263654 3 Au 8.404958 9.801906 4.626700 4 S 6.891469 9.688989 2.734671 5 Au 9.529576 12.878394 7.018152 6 Au 11.377645 13.589219 8.997899 7 Au 7.586396 12.939370 5.012139 8 Au 7.702812 8.146810 6.988382 9 Au 6.159010 9.389756 8.959826 10 Au 8.681345 6.439905 5.016098 11 Au 12.326430 11.863054 7.055077 12 Au 14.741953 10.848425 7.750249 13 Au 11.803301 14.402573 6.280337 14 Au 13.780876 10.625685 5.049011 15 Au 7.195334 11.054783 7.001322 16 S 5.246846 8.188634 10.837575 17 S 15.049561 9.758087 3.185907 18 Au 12.746849 8.953384 7.038929 19 Au 11.556848 10.263801 9.401646 20 S 13.043114 10.652000 11.269370 21 Au 10.651260 11.498908 4.659304 22 S 11.317783 12.870476 2.771629 23 Au 12.431573 6.995091 9.000958 24 S 11.223437 16.585585 5.451591 25 S 10.762654 15.034857 10.826417 26 Au 10.467569 7.063384 7.040955 27 S 13.925292 6.789825 10.882698 28 Au 12.924301 6.225923 6.278686 29 S 15.101999 5.634653 5.445075 30 S 16.725746 9.832739 8.651728 31 Au 8.379917 5.478978 7.716770 32 S 6.513002 4.246447 8.607168 33 S 7.309119 5.820910 3.126621 34 S 7.738584 14.454423 3.135073 35 Au 9.397206 8.458803 9.380254 36 S 9.021419 6.951515 11.238767 37 Au 11.000759 8.704841 4.654085 38 S 11.866557 7.485860 2.746608 39 Au 6.884103 13.651154 7.709947 40 Au 5.246450 9.347870 6.231435 41 S 3.661488 7.740279 5.378606 42 S 6.744939 15.902116 8.546791 43 Au 5.862345 6.224780 9.697045 44 Au 5.485607 6.758227 4.273399 45 Au 8.763101 15.474289 9.669059 46 Au 9.444236 15.530325 4.334629 47 Au 15.325248 8.303220 9.753500 48 Au 15.091555 7.702365 4.326551 49 Au 11.250570 5.473091 3.797937 50 S 10.575328 3.399127 4.684285 51 Au 11.027217 3.743181 6.969807 52 Au 10.268951 5.275248 10.158854 53 S 11.568085 3.525192 9.252649 54 Au 13.358813 13.333071 3.842702 55 S 15.482847 13.817162 4.742037 56 Au 14.954293 14.000367 7.028538 57 Au 13.917066 12.559478 10.202384 58 S 14.813257 14.547132 9.309995 59 Au 5.452818 11.213439 3.800461 60 S 3.979153 12.815118 4.704176 61 Au 4.077839 12.257524 6.989190 62 Au 5.796778 12.146405 10.180581 63 S 3.633805 11.902266 9.275962 64 Au 9.992638 9.990670 7.013769 65 C 2.674085 8.499804 4.028515 66 C 7.121458 4.002651 3.308726 67 C 3.430364 8.348788 10.607346 68 C 7.086319 3.164697 9.978289 69 C 2.688187 13.398390 9.769841 70 C 2.287903 12.292978 4.209014 71 C 7.742275 10.705201 1.457606 72 C 7.802965 10.987128 12.539202 73 C 5.495551 15.982244 9.891938 74 C 11.813885 16.517313 10.546543 75 C 12.367692 17.063416 4.096032 76 C 6.247997 15.516100 3.306911 77 C 11.770119 11.637142 1.483779 78 C 15.867050 15.545824 4.251266 79 C 16.565192 14.614416 9.856823 80 C 11.923604 11.345693 12.554464 81 C 17.396192 10.889595 9.995914 82 C 14.698630 5.139233 10.642570 83 C 14.926506 4.389957 4.108077 84 C 16.719280 10.484420 3.429895 85 C 10.569464 7.706585 1.460521 86 C 11.831848 2.164424 4.161227 87 C 10.731938 1.962709 9.740697 88 C 10.175489 7.572908 12.530270 89 H 2.260326 7.692532 3.410864 90 H 3.287840 9.169640 3.413725 91 H 1.855361 9.059950 4.497362 92 H 6.942993 3.724821 4.353435 93 H 8.054843 3.540730 2.963963 94 H 6.282700 3.681159 2.678787 95 H 2.939853 7.606769 11.250138 96 H 3.148640 8.187161 9.560761 97 H 3.148707 9.365200 10.909351 98 H 7.425664 2.220709 9.533075 99 H 6.234518 2.970673 10.641937 100 H 7.901555 3.636415 10.540735 101 H 2.671421 13.443048 10.865831 102 H 1.667502 13.284081 9.384377 103 H 3.141459 14.307231 9.364775 104 H 2.066142 11.281378 4.557017 105 H 2.226580 12.340776 3.114502 106 H 1.580090 13.005376 4.651295 107 H 7.040236 10.877573 0.631929 108 H 8.596574 10.117709 1.099702 109 H 8.085158 11.660875 1.869557 110 H 8.813446 10.880924 12.952504 111 H 7.465556 10.036501 12.111504 112 H 7.111929 11.311122 13.327519 113 H 5.491745 15.060589 10.486395 114 H 4.515984 16.134964 9.421078 115 H 5.731745 16.843536 10.529942 116 H 11.814684 16.809559 9.490517 117 H 12.835159 16.260848 10.854120 118 H 11.422584 17.335382 11.164810 119 H 11.870133 17.818574 3.474605 120 H 12.649030 16.195965 3.486435 121 H 13.259669 17.502833 4.560647 122 H 5.391127 14.939282 2.937486 123 H 6.398792 16.412084 2.692011 124 H 6.076989 15.793871 4.352865 125 H 12.353764 12.146784 0.706771 126 H 10.831722 11.263717 1.055516 127 H 12.352761 10.811176 1.906745 128 H 15.900849 15.589762 3.155829 129 H 16.854396 15.790400 4.664384 130 H 15.121131 16.244893 4.637802 131 H 17.005536 15.531724 9.444945 132 H 17.126886 13.743422 9.509183 133 H 16.576219 14.657058 10.953070 134 H 11.309710 10.515691 12.925159 135 H 11.286299 12.138035 12.145990 136 H 12.541242 11.741490 13.371040 137 H 18.027750 11.653783 9.524679 138 H 18.010920 10.261979 10.653891 139 H 16.590753 11.364644 10.569260 140 H 14.960374 4.971906 9.591890 141 H 13.970263 4.384626 10.963879 142 H 15.597363 5.092764 11.270396 143 H 14.816172 3.408199 4.586300 144 H 15.842722 4.401041 3.504330 145 H 14.054453 4.601287 3.477292 146 H 16.674500 11.532354 3.108703 147 H 17.427580 9.925472 2.805573 148 H 17.021972 10.440106 4.481820 149 H 10.738876 6.964329 0.670524 150 H 10.691075 8.716939 1.051492 151 H 9.564511 7.585006 1.880112 152 H 11.842991 2.134669 3.064819 153 H 11.517231 1.191353 4.559077 154 H 12.824591 2.418982 4.540627 155 H 10.784567 1.879807 10.833722 156 H 11.283628 1.135992 9.275893 157 H 9.689081 1.949579 9.413106 158 H 11.157498 7.811451 12.106477 159 H 10.277627 6.799284 13.301394 160 H 9.719099 8.470663 12.965840 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.387E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.179606 Norm of Displacement of Cartesian Coordinates: 0.135273 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 60 -18979.0485650 -0.0000588 0.000433 0.027591 Step 60 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.587616E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.433010E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.275908E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.649303Ha -20.4668927Ha 1.51E-02 25.9m 1 Ef -18978.642200Ha -20.4597899Ha 1.18E-02 25.9m 2 Ef -18978.650322Ha -20.4679117Ha 2.44E-03 26.0m 3 Ef -18978.649688Ha -20.4672782Ha 1.17E-03 26.0m 4 Ef -18978.649600Ha -20.4671900Ha 8.18E-04 26.0m 5 Ef -18978.649564Ha -20.4671542Ha 5.53E-04 26.0m 6 Ef -18978.649565Ha -20.4671549Ha 9.08E-05 26.0m 7 Ef -18978.649586Ha -20.4671755Ha 3.88E-05 26.1m 8 Ef -18978.649590Ha -20.4671800Ha 1.86E-05 26.1m 9 Ef -18978.649591Ha -20.4671814Ha 1.10E-05 26.1m 10 Ef -18978.649592Ha -20.4671821Ha 6.66E-06 26.1m 11 Ef -18978.649593Ha -20.4671831Ha 2.37E-06 26.1m 12 Ef -18978.649594Ha -20.4671836Ha 1.06E-06 26.2m 13 Ef -18978.649594Ha -20.4671837Ha 6.37E-07 26.2m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16641Ha -4.528eV Energy of Lowest Unoccupied Molecular Orbital: -0.11451Ha -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 16.846418 21.204811 17.706376 -0.000991 -0.001623 0.000279 df S 14.888042 23.261771 21.284942 0.000645 0.000207 -0.000618 df Au 15.888293 18.523095 8.738941 0.000313 0.001224 -0.000191 df S 13.025427 18.315948 5.165969 -0.000398 -0.000818 0.000246 df Au 18.010701 24.336531 13.263332 -0.000142 0.000284 -0.000145 df Au 21.495755 25.683909 17.004154 0.001358 0.003495 0.001402 df Au 14.337913 24.453180 9.473273 -0.001672 0.001924 -0.000948 df Au 14.556819 15.398120 13.203119 -0.000111 -0.000225 0.000103 df Au 11.641516 17.742216 16.928558 -0.003559 -0.001440 0.001825 df Au 16.402654 12.169942 9.481472 -0.001719 -0.002591 -0.001577 df Au 23.294353 22.416928 13.337973 0.000133 0.000144 -0.000125 df Au 27.860734 20.500004 14.648248 -0.002987 -0.000734 0.001219 df Au 22.306504 27.217899 11.871252 -0.001659 -0.003614 -0.000875 df Au 26.045140 20.081906 9.542954 0.003156 0.000452 -0.001953 df Au 13.600892 20.892318 13.231995 -0.000079 0.000156 -0.000025 df S 9.925651 15.474631 20.478814 -0.000263 0.000463 -0.000288 df S 28.438871 18.443886 6.022434 0.000229 0.000457 0.000464 df Au 24.088416 16.920360 13.299106 0.000164 -0.000356 0.000216 df Au 21.837534 19.388702 17.772321 -0.000864 0.001492 0.000350 df S 24.647958 20.130241 21.298104 0.000565 -0.000875 -0.000007 df Au 20.130759 21.730667 8.805272 0.001141 -0.000796 -0.000358 df S 21.392455 24.317729 5.237294 -0.000487 0.000917 0.000491 df Au 23.490174 13.221089 17.003338 0.002703 -0.002305 0.001270 df S 21.212965 31.343158 10.303864 0.000110 0.000224 -0.000363 df S 20.334301 28.415715 20.460467 0.000230 -0.000395 -0.000240 df Au 19.776070 13.350193 13.304494 -0.000354 -0.000008 0.000078 df S 26.310076 12.837529 20.563322 -0.000234 0.000387 -0.000385 df Au 24.420384 11.767493 11.860138 -0.002181 0.003184 -0.000911 df S 28.535834 10.645976 10.285916 0.000125 -0.000678 -0.000375 df S 31.609939 18.581686 16.353229 0.000261 -0.000081 0.000368 df Au 15.830384 10.352991 14.583082 0.001210 0.002988 0.001218 df S 12.303911 8.018861 16.266288 -0.000130 -0.000269 0.000019 df S 13.812098 11.000808 5.910945 0.000396 -0.000371 0.000393 df S 14.631282 27.317716 5.926356 0.000346 0.000479 0.000217 df Au 17.750042 15.985863 17.727485 0.001333 0.000585 0.000201 df S 17.046459 13.133041 21.236094 -0.000891 -0.000437 -0.000497 df Au 20.790427 16.452479 8.793480 -0.001671 -0.000831 -0.000495 df S 22.424196 14.146321 5.190699 0.001141 0.000267 0.000357 df Au 13.010830 25.800307 14.569052 0.001866 -0.001841 0.001290 df Au 9.918450 17.666341 11.772993 0.004135 0.000673 -0.001268 df S 6.917601 14.632144 10.164052 -0.000212 -0.000081 -0.000285 df S 12.744762 30.055395 16.146178 0.000254 -0.000087 -0.000165 df Au 11.083882 11.759377 18.328430 0.000362 -0.000067 -0.000288 df Au 10.367490 12.778510 8.076239 -0.000021 0.000314 0.000134 df Au 16.556319 29.246238 18.271036 -0.000431 0.000166 -0.000228 df Au 17.851255 29.350692 8.193723 -0.000315 -0.000760 0.000094 df Au 28.958776 15.692565 18.431293 -0.000330 0.000028 -0.000026 df Au 28.514832 14.557584 8.177496 -0.000249 0.000081 0.000003 df Au 21.255065 10.343327 7.175406 -0.000269 0.000314 -0.000036 df S 19.979944 6.423097 8.849418 0.000240 -0.000228 -0.000108 df Au 20.838416 7.071583 13.168618 -0.000324 0.000161 -0.000022 df Au 19.405455 9.968821 19.191484 -0.000134 0.000234 0.000134 df S 21.865751 6.664257 17.482683 0.000264 -0.000193 0.000135 df Au 25.248340 25.197059 7.258896 -0.000147 -0.000520 -0.000205 df S 29.258901 26.106656 8.964434 -0.000079 0.000265 0.000171 df Au 28.257664 26.452308 13.284165 0.000251 -0.000189 0.000362 df Au 26.294522 23.737859 19.279294 0.000018 0.000299 -0.000293 df S 27.989534 27.493746 17.593341 0.000183 0.000166 -0.000115 df Au 10.308671 21.197561 7.181721 0.000350 0.000188 0.000097 df S 7.521737 24.221767 8.889852 -0.000067 -0.000021 0.000011 df Au 7.708886 23.161821 13.207713 0.000057 -0.000030 -0.000044 df Au 10.952086 22.951199 19.240149 -0.000036 0.000918 0.000482 df S 6.866172 22.485732 17.528616 -0.000232 -0.000410 -0.000186 df Au 18.883877 18.880156 13.254378 -0.000064 0.000066 0.000174 df C 5.049790 16.074425 7.619466 -0.000094 -0.000113 0.000179 df C 13.455856 7.565585 6.251960 -0.000243 0.000193 -0.000062 df C 6.492217 15.774544 20.051034 0.000059 -0.000134 0.000160 df C 13.394454 5.970539 18.850263 -0.000005 0.000134 0.000216 df C 5.071115 25.306484 18.462492 -0.000103 -0.000159 -0.000259 df C 4.326837 23.236734 7.950853 -0.000030 -0.000227 -0.000005 df C 14.632368 20.236001 2.752050 0.000027 0.000346 -0.000244 df C 14.743066 20.763585 23.696936 0.000124 -0.000120 -0.000001 df C 10.377876 30.199673 18.682861 0.000275 -0.000044 0.000172 df C 22.323964 31.213842 19.931436 -0.000122 0.000048 0.000147 df C 23.378698 32.243209 7.744789 -0.000333 0.000102 -0.000042 df C 11.811414 29.319257 6.247865 0.000136 0.000316 -0.000070 df C 22.252706 21.989351 2.803641 0.000084 -0.000133 -0.000225 df C 29.995744 29.370215 8.035320 -0.000464 0.000082 -0.000400 df C 31.301036 27.621006 18.622098 -0.000248 -0.000038 -0.000307 df C 22.529042 21.436855 23.724234 -0.000242 0.000017 -0.000154 df C 32.872891 20.578691 18.895652 0.000018 -0.000373 0.000049 df C 27.769183 9.715406 20.120416 0.000114 -0.000372 -0.000008 df C 28.201273 8.292453 7.762140 0.000007 0.000213 0.000308 df C 31.592896 19.818549 6.476034 -0.000013 -0.000133 -0.000278 df C 19.972112 14.568704 2.763157 -0.000187 -0.000225 -0.000053 df C 22.348601 4.085471 7.860135 0.000074 -0.000089 -0.000009 df C 20.290864 3.710653 18.409562 -0.000068 0.000025 -0.000118 df C 19.228670 14.305123 23.677162 0.000194 -0.000022 0.000101 df H 4.257094 14.553163 6.453765 0.000039 0.000015 0.000019 df H 6.209903 17.337033 6.454737 -0.000017 -0.000005 0.000008 df H 3.509143 17.136847 8.511894 0.000038 0.000097 0.000015 df H 13.117282 7.039328 8.225618 0.000129 -0.000001 0.000047 df H 15.219355 6.692950 5.599962 0.000001 0.000013 0.000021 df H 11.870087 6.960187 5.061432 0.000072 -0.000004 -0.000031 df H 5.568793 14.372106 21.268080 -0.000001 0.000022 -0.000021 df H 5.956203 15.471031 18.074022 -0.000027 0.000043 -0.000022 df H 5.959933 17.694723 20.624168 0.000006 0.000078 -0.000086 df H 14.046787 4.193958 18.002007 -0.000087 -0.000038 0.000027 df H 11.784283 5.588985 20.099344 0.000033 0.000013 -0.000011 df H 14.928799 6.865075 19.919136 0.000038 -0.000036 -0.000061 df H 5.021239 25.378742 20.533766 0.000140 0.000104 -0.000016 df H 3.147796 25.092606 17.719036 0.000048 -0.000073 0.000213 df H 5.931610 27.029578 17.714730 -0.000020 0.000029 -0.000033 df H 3.905058 21.327254 8.613559 -0.000028 -0.000052 0.000051 df H 4.216553 23.316090 5.881797 -0.000045 0.000021 0.000005 df H 2.988576 24.586413 8.779355 -0.000038 -0.000025 -0.000065 df H 13.301078 20.570971 1.197613 0.000044 -0.000152 -0.000037 df H 16.240004 19.121287 2.067323 0.000022 -0.000003 0.000059 df H 15.288513 22.037907 3.533008 0.000021 -0.000046 0.000024 df H 16.651549 20.565564 24.481235 -0.000019 0.000135 0.000096 df H 14.109065 18.966050 22.888475 -0.000039 0.000007 0.000006 df H 13.434823 21.376116 25.184282 -0.000107 -0.000010 -0.000021 df H 10.368598 28.454971 19.801487 -0.000109 -0.000035 -0.000106 df H 8.529202 30.488384 17.788063 -0.000083 0.000074 0.000005 df H 10.817928 31.824525 19.894481 0.000011 -0.000005 0.000044 df H 22.325928 31.766988 17.936148 0.000058 0.000019 -0.000046 df H 24.253600 30.726174 20.511467 0.000063 -0.000036 -0.000124 df H 21.589064 32.760362 21.101867 -0.000013 0.000019 -0.000061 df H 22.442341 33.673209 6.570808 0.000057 0.000017 0.000062 df H 23.908653 30.603993 6.592041 0.000099 -0.000024 0.000045 df H 25.064625 33.070763 8.624924 0.000093 -0.000113 0.000006 df H 10.193860 28.225174 5.552162 -0.000056 -0.000037 0.000046 df H 12.092791 31.010360 5.082034 -0.000027 -0.000101 -0.000048 df H 11.487773 29.847542 8.223417 -0.000072 -0.000141 0.000012 df H 23.357797 22.953650 1.337854 -0.000011 0.000027 0.000017 df H 20.481180 21.282843 1.991006 -0.000003 -0.000038 0.000095 df H 23.352660 20.428497 3.604526 0.000002 0.000028 -0.000016 df H 30.075841 29.446558 5.965412 0.000081 -0.000005 0.000075 df H 31.854103 29.835896 8.830925 0.000045 0.000045 -0.000027 df H 28.577217 30.692743 8.745628 0.000194 0.000070 0.000287 df H 32.135496 29.345491 17.827211 -0.000065 -0.000044 0.000086 df H 32.356635 25.966819 17.976467 0.000038 -0.000050 0.000032 df H 31.326620 27.716707 20.693248 0.000059 0.000025 0.000055 df H 21.372794 19.865867 24.425920 0.000074 -0.000036 0.000037 df H 21.318728 22.927732 22.949536 0.000094 0.000058 0.000027 df H 23.692597 22.190059 25.267412 0.000016 -0.000043 0.000073 df H 34.073109 22.019118 18.008147 0.000016 0.000086 0.000003 df H 34.025801 19.391008 20.145105 -0.000062 -0.000007 -0.000037 df H 31.348845 21.481406 19.972060 0.000028 0.000167 -0.000126 df H 28.266482 9.393847 18.136575 -0.000016 0.000014 -0.000002 df H 26.390296 8.292967 20.730530 0.000007 0.000036 0.000009 df H 29.465287 9.629854 21.310389 0.000034 0.000043 -0.000049 df H 27.982227 6.440969 8.670350 -0.000049 -0.000009 -0.000029 df H 29.935468 8.303415 6.625233 0.000043 -0.000116 0.000025 df H 26.557296 8.695998 6.566030 -0.000005 0.000021 0.000020 df H 31.505447 21.796028 5.861190 -0.000108 -0.000003 0.000122 df H 32.931384 18.758615 5.299408 -0.000061 0.000044 0.000008 df H 32.167204 19.743222 8.463554 -0.000002 0.000032 0.000007 df H 20.289785 13.168137 1.267516 -0.000005 0.000013 0.000017 df H 20.204229 16.478045 1.990638 0.000036 0.000009 -0.000045 df H 18.073163 14.341072 3.556464 0.000005 0.000133 0.000023 df H 22.363435 4.023708 5.788170 0.000115 0.000053 0.000006 df H 21.753473 2.249365 8.617858 -0.000026 0.000017 -0.000078 df H 24.228002 4.565435 8.568732 0.000019 -0.000014 0.000057 df H 20.396453 3.553968 20.474672 -0.000051 0.000048 -0.000024 df H 21.331486 2.148525 17.528181 0.000048 -0.000000 0.000052 df H 18.318897 3.683677 17.795108 0.000016 0.000001 0.000003 df H 21.082432 14.760685 22.874554 0.000033 -0.000034 0.000015 df H 19.426374 12.839646 25.129926 0.000057 0.000006 -0.000058 df H 18.364476 15.998134 24.505564 -0.000019 0.000030 0.000057 df binding energy -20.8662095Ha -567.79869eV -13094.006kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.4739579Ha Electrostatic = -1.6731339Ha Exchange-correlation = 7.3739857Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3990257Ha ===================== Total DFT-D energy = -18979.0486195Ha Total Energy Binding E Time Iter Ef -18979.048620Ha -20.8662095Ha 26.3m 15 Df binding energy extrapolated to T=0K -20.8662095 Ha -567.79869 eV Evaluating last optimization step: Predicted energy change = -0.387E-04 Ha Actual energy change = -0.545E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.914740 11.221103 9.369810 2 S 7.878413 12.309599 11.263506 3 Au 8.407722 9.802000 4.624448 4 S 6.892759 9.692383 2.733713 5 Au 9.530852 12.878338 7.018653 6 Au 11.375063 13.591340 8.998211 7 Au 7.587297 12.940066 5.013040 8 Au 7.703137 8.148334 6.986789 9 Au 6.160425 9.388776 8.958207 10 Au 8.679911 6.440056 5.017379 11 Au 12.326841 11.862527 7.058151 12 Au 14.743265 10.848135 7.751519 13 Au 11.804094 14.403092 6.281996 14 Au 13.782494 10.626887 5.049914 15 Au 7.197282 11.055739 7.002070 16 S 5.252428 8.188822 10.836921 17 S 15.049202 9.760084 3.186935 18 Au 12.747041 8.953869 7.037584 19 Au 11.555925 10.260059 9.404707 20 S 13.043138 10.652465 11.270471 21 Au 10.652739 11.499374 4.659549 22 S 11.320399 12.868388 2.771457 23 Au 12.430465 6.996299 8.997779 24 S 11.225418 16.586085 5.452570 25 S 10.760449 15.036949 10.827213 26 Au 10.465045 7.064618 7.040435 27 S 13.922693 6.793328 10.881641 28 Au 12.922711 6.227089 6.276115 29 S 15.100513 5.633608 5.443072 30 S 16.727259 9.833005 8.653756 31 Au 8.377078 5.478567 7.717035 32 S 6.510949 4.243398 8.607749 33 S 7.309047 5.821377 3.127937 34 S 7.742541 14.455913 3.136092 35 Au 9.392918 8.459354 9.380981 36 S 9.020598 6.949706 11.237657 37 Au 11.001820 8.706277 4.653309 38 S 11.866374 7.485911 2.746799 39 Au 6.885035 13.652934 7.709610 40 Au 5.248618 9.348625 6.230000 41 S 3.660637 7.742997 5.378585 42 S 6.744238 15.904630 8.544190 43 Au 5.865338 6.222795 9.698987 44 Au 5.486240 6.762096 4.273762 45 Au 8.761227 15.476443 9.668616 46 Au 9.446477 15.531717 4.335931 47 Au 15.324324 8.304148 9.753420 48 Au 15.089399 7.703541 4.327344 49 Au 11.247696 5.473453 3.797061 50 S 10.572931 3.398957 4.682910 51 Au 11.027215 3.742121 6.968532 52 Au 10.268925 5.275273 10.155696 53 S 11.570857 3.526573 9.251438 54 Au 13.360846 13.333709 3.841242 55 S 15.483144 13.815047 4.743774 56 Au 14.953312 13.997959 7.029677 57 Au 13.914462 12.561534 10.202163 58 S 14.811423 14.549064 9.309995 59 Au 5.455114 11.217266 3.800403 60 S 3.980332 12.817607 4.704307 61 Au 4.079367 12.256708 6.989221 62 Au 5.795594 12.145252 10.181449 63 S 3.633422 11.898937 9.275744 64 Au 9.992917 9.990948 7.013915 65 C 2.672234 8.506219 4.032048 66 C 7.120532 4.003535 3.308395 67 C 3.435533 8.347529 10.610550 68 C 7.088040 3.159473 9.975129 69 C 2.683518 13.391614 9.769930 70 C 2.289663 12.296350 4.207410 71 C 7.743115 10.708431 1.456322 72 C 7.801694 10.987616 12.539878 73 C 5.491736 15.980979 9.886544 74 C 11.813333 16.517654 10.547261 75 C 12.371474 17.062371 4.098366 76 C 6.250331 15.515083 3.306228 77 C 11.775625 11.636263 1.483623 78 C 15.873064 15.542049 4.252108 79 C 16.563795 14.616407 9.854390 80 C 11.921856 11.343895 12.554324 81 C 17.395585 10.889774 9.999148 82 C 14.694819 5.141172 10.647265 83 C 14.923471 4.388177 4.107547 84 C 16.718241 10.487524 3.426969 85 C 10.568786 7.709426 1.462200 86 C 11.826370 2.161938 4.159404 87 C 10.737463 1.963593 9.741921 88 C 10.175374 7.569945 12.529414 89 H 2.252757 7.701202 3.415185 90 H 3.286139 9.174363 3.415700 91 H 1.856958 9.068429 4.504300 92 H 6.941367 3.725052 4.352809 93 H 8.053736 3.541756 2.963372 94 H 6.281380 3.683172 2.678395 95 H 2.946878 7.605391 11.254583 96 H 3.151887 8.186917 9.564361 97 H 3.153861 9.363644 10.913840 98 H 7.433240 2.219347 9.526252 99 H 6.235974 2.957563 10.636115 100 H 7.899980 3.632841 10.540753 101 H 2.657125 13.429852 10.866001 102 H 1.665742 13.278435 9.376510 103 H 3.138873 14.303437 9.374231 104 H 2.066468 11.285897 4.558099 105 H 2.231304 12.338343 3.112513 106 H 1.581486 13.010569 4.645835 107 H 7.038628 10.885689 0.633750 108 H 8.593840 10.118549 1.093980 109 H 8.090333 11.661958 1.869588 110 H 8.811620 10.882828 12.954912 111 H 7.466196 10.036401 12.112059 112 H 7.109402 11.311753 13.326948 113 H 5.486826 15.057722 10.478495 114 H 4.513459 16.133758 9.413037 115 H 5.724601 16.840813 10.527706 116 H 11.814373 16.810366 9.491401 117 H 12.834452 16.259591 10.854201 118 H 11.424440 17.336037 11.166627 119 H 11.875976 17.819095 3.477122 120 H 12.651914 16.194935 3.488358 121 H 13.263628 17.500294 4.564113 122 H 5.394359 14.936119 2.938077 123 H 6.399229 16.409976 2.689297 124 H 6.079068 15.794639 4.351645 125 H 12.360414 12.146548 0.707962 126 H 10.838174 11.262395 1.053595 127 H 12.357696 10.810295 1.907433 128 H 15.915449 15.582448 3.156760 129 H 16.856465 15.788476 4.673124 130 H 15.122412 16.241900 4.627987 131 H 17.005372 15.528965 9.433754 132 H 17.122394 13.741049 9.512737 133 H 16.577333 14.667050 10.950395 134 H 11.309996 10.512564 12.925640 135 H 11.281385 12.132833 12.144372 136 H 12.537582 11.742474 13.370938 137 H 18.030713 11.652016 9.529501 138 H 18.005679 10.261280 10.660331 139 H 16.589094 11.367470 10.568759 140 H 14.957978 4.971010 9.597462 141 H 13.965143 4.388449 10.970124 142 H 15.592358 5.095899 11.276972 143 H 14.807557 3.408414 4.588151 144 H 15.841167 4.393978 3.505922 145 H 14.053516 4.601724 3.474593 146 H 16.671964 11.533961 3.101608 147 H 17.426538 9.926631 2.804326 148 H 17.022151 10.447663 4.478720 149 H 10.736892 6.968278 0.670741 150 H 10.691617 8.719806 1.053400 151 H 9.563906 7.588968 1.882000 152 H 11.834220 2.129254 3.062967 153 H 11.511442 1.190312 4.560374 154 H 12.820906 2.415924 4.534378 155 H 10.793338 1.880679 10.834730 156 H 11.288136 1.136950 9.275514 157 H 9.693943 1.949318 9.416765 158 H 11.156343 7.811018 12.104693 159 H 10.279994 6.794448 13.298184 160 H 9.718062 8.465848 12.967786 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.353E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.230541 Norm of Displacement of Cartesian Coordinates: 0.124341 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 61 -18979.0486195 -0.0000545 0.000522 0.024144 Step 61 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.544546E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.521861E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.241438E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.649429Ha -20.4670185Ha 1.51E-02 26.4m 1 Ef -18978.642243Ha -20.4598329Ha 1.18E-02 26.4m 2 Ef -18978.650380Ha -20.4679704Ha 2.44E-03 26.4m 3 Ef -18978.649733Ha -20.4673230Ha 1.17E-03 26.4m 4 Ef -18978.649644Ha -20.4672343Ha 8.23E-04 26.4m 5 Ef -18978.649607Ha -20.4671970Ha 5.55E-04 26.5m 6 Ef -18978.649607Ha -20.4671967Ha 9.06E-05 26.5m 7 Ef -18978.649627Ha -20.4672172Ha 3.85E-05 26.5m 8 Ef -18978.649631Ha -20.4672214Ha 1.82E-05 26.5m 9 Ef -18978.649633Ha -20.4672228Ha 1.09E-05 26.5m 10 Ef -18978.649634Ha -20.4672236Ha 6.49E-06 26.6m 11 Ef -18978.649635Ha -20.4672248Ha 2.23E-06 26.6m 12 Ef -18978.649635Ha -20.4672253Ha 9.62E-07 26.6m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16648Ha -4.530eV Energy of Lowest Unoccupied Molecular Orbital: -0.11453Ha -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 16.848335 21.206468 17.708970 -0.001041 -0.001525 0.000424 df S 14.888295 23.261219 21.285572 0.000757 0.000051 -0.000641 df Au 15.892485 18.521352 8.734415 0.000468 0.001137 -0.000260 df S 13.025800 18.321809 5.164324 -0.000361 -0.000740 0.000164 df Au 18.011742 24.335211 13.263778 -0.000049 0.000263 -0.000072 df Au 21.489700 25.687145 17.005117 0.001299 0.003394 0.001291 df Au 14.338827 24.456806 9.473077 -0.001771 0.001851 -0.000878 df Au 14.555967 15.400737 13.199495 -0.000166 -0.000115 0.000076 df Au 11.642736 17.744214 16.923907 -0.003552 -0.001434 0.001706 df Au 16.399404 12.168115 9.483672 -0.001706 -0.002525 -0.001425 df Au 23.293938 22.416427 13.343764 0.000191 0.000067 -0.000084 df Au 27.862002 20.499205 14.649654 -0.002882 -0.000743 0.001242 df Au 22.306092 27.219138 11.871560 -0.001691 -0.003421 -0.000967 df Au 26.046437 20.084050 9.545782 0.003241 0.000378 -0.001987 df Au 13.603611 20.896303 13.231327 -0.000055 0.000144 0.000051 df S 9.936890 15.479624 20.480123 -0.000257 0.000417 -0.000354 df S 28.436950 18.446772 6.023684 0.000319 0.000521 0.000475 df Au 24.087564 16.920049 13.297105 0.000145 -0.000390 0.000145 df Au 21.835641 19.378422 17.777460 -0.000854 0.001457 0.000535 df S 24.647043 20.128954 21.299911 0.000462 -0.000852 0.000112 df Au 20.131940 21.731015 8.805283 0.001069 -0.000831 -0.000400 df S 21.396406 24.313663 5.236169 -0.000414 0.000672 0.000484 df Au 23.488824 13.219733 16.997647 0.002583 -0.002275 0.001026 df S 21.216247 31.344555 10.302022 -0.000007 0.000236 -0.000433 df S 20.330822 28.416538 20.466735 0.000257 -0.000138 -0.000187 df Au 19.771388 13.349949 13.303973 -0.000427 0.000039 0.000039 df S 26.306241 12.842886 20.563540 -0.000013 0.000343 -0.000330 df Au 24.416563 11.766125 11.856156 -0.002068 0.003134 -0.000947 df S 28.530484 10.643637 10.278459 0.000111 -0.000746 -0.000425 df S 31.610926 18.584307 16.357562 0.000234 -0.000087 0.000328 df Au 15.824159 10.350252 14.582287 0.001184 0.002853 0.001169 df S 12.301508 8.015407 16.275332 -0.000179 -0.000408 0.000192 df S 13.812015 11.000173 5.910542 0.000344 -0.000467 0.000444 df S 14.636207 27.320529 5.924416 0.000344 0.000671 0.000175 df Au 17.739956 15.985598 17.729116 0.001222 0.000565 0.000356 df S 17.046798 13.128037 21.234569 -0.000809 -0.000362 -0.000508 df Au 20.793321 16.454893 8.792176 -0.001703 -0.000695 -0.000586 df S 22.425052 14.145040 5.191522 0.001107 0.000277 0.000297 df Au 13.010681 25.806153 14.566842 0.001776 -0.001761 0.001295 df Au 9.921700 17.670885 11.767877 0.004189 0.000621 -0.001302 df S 6.917821 14.639953 10.158221 -0.000327 -0.000016 -0.000288 df S 12.743171 30.059932 16.148013 0.000149 0.000018 -0.000157 df Au 11.089928 11.759653 18.336820 0.000372 0.000069 -0.000234 df Au 10.368178 12.781881 8.073535 0.000073 0.000319 0.000131 df Au 16.553363 29.248345 18.276878 -0.000348 0.000083 -0.000194 df Au 17.856185 29.353613 8.190880 -0.000204 -0.000731 0.000132 df Au 28.956899 15.695006 18.432322 -0.000411 0.000016 -0.000004 df Au 28.511215 14.559284 8.177355 -0.000286 0.000119 0.000092 df Au 21.249461 10.342738 7.173980 -0.000393 0.000329 -0.000031 df S 19.976858 6.421582 8.847083 0.000388 -0.000250 -0.000241 df Au 20.839246 7.066274 13.166346 -0.000344 0.000073 0.000006 df Au 19.407168 9.966122 19.186473 -0.000114 0.000116 0.000030 df S 21.870140 6.663268 17.480037 0.000262 -0.000105 0.000241 df Au 25.250151 25.200249 7.258254 -0.000061 -0.000416 -0.000159 df S 29.258970 26.104338 8.965887 -0.000338 0.000349 0.000122 df Au 28.256019 26.446388 13.284854 0.000290 -0.000325 0.000310 df Au 26.287750 23.739108 19.279667 -0.000088 0.000367 -0.000315 df S 27.986845 27.493169 17.593259 0.000232 0.000150 -0.000094 df Au 10.311265 21.205992 7.179870 0.000391 0.000307 0.000111 df S 7.520999 24.226236 8.888836 -0.000216 -0.000172 -0.000125 df Au 7.712213 23.161888 13.206632 0.000111 -0.000095 -0.000017 df Au 10.951276 22.954168 19.240891 -0.000138 0.000932 0.000455 df S 6.867644 22.483940 17.527616 -0.000231 -0.000356 -0.000092 df Au 18.883678 18.879506 13.254451 -0.000074 0.000044 0.000063 df C 5.053576 16.086638 7.614382 0.000066 0.000014 0.000191 df C 13.454430 7.565251 6.249574 0.000049 0.000160 -0.000128 df C 6.502324 15.777335 20.062441 0.000076 -0.000228 0.000007 df C 13.401639 5.965178 18.852697 -0.000010 0.000134 0.000201 df C 5.063427 25.298656 18.460200 0.000115 -0.000058 -0.000253 df C 4.327109 23.240645 7.949910 -0.000058 0.000228 0.000061 df C 14.632122 20.240073 2.749847 0.000124 0.000192 -0.000132 df C 14.740621 20.763014 23.696776 -0.000051 -0.000056 0.000038 df C 10.368178 30.196892 18.677037 0.000219 -0.000054 0.000144 df C 22.325156 31.211097 19.942330 -0.000182 -0.000056 0.000001 df C 23.386370 32.240628 7.745404 -0.000217 -0.000100 0.000028 df C 11.814547 29.318699 6.244437 0.000092 0.000073 -0.000021 df C 22.263022 21.988593 2.802762 0.000107 0.000030 -0.000200 df C 30.005258 29.365778 8.037944 0.000052 0.000067 -0.000118 df C 31.299201 27.619703 18.619850 -0.000230 0.000093 -0.000232 df C 22.527130 21.432555 23.724982 0.000075 0.000047 -0.000197 df C 32.867990 20.583198 18.901930 0.000067 -0.000231 0.000020 df C 27.763967 9.719003 20.133375 0.000083 -0.000349 -0.000119 df C 28.192662 8.292173 7.753180 0.000027 0.000125 0.000239 df C 31.590796 19.820786 6.474411 -0.000224 -0.000014 -0.000212 df C 19.975051 14.573268 2.764375 -0.000189 -0.000180 0.000240 df C 22.341582 4.082136 7.855843 -0.000019 -0.000036 0.000143 df C 20.297852 3.708704 18.408070 -0.000094 0.000158 0.000018 df C 19.227711 14.301902 23.675573 0.000135 0.000019 0.000177 df H 4.253600 14.568222 6.449626 -0.000057 0.000019 0.000018 df H 6.216164 17.345699 6.448504 -0.000017 -0.000053 0.000018 df H 3.516304 17.152334 8.508486 0.000024 0.000009 0.000040 df H 13.112952 7.038530 8.222582 0.000019 0.000015 0.000020 df H 15.217405 6.691997 5.597773 -0.000043 0.000056 0.000025 df H 11.867638 6.961996 5.059155 -0.000004 0.000019 0.000031 df H 5.583550 14.375285 21.283468 0.000015 0.000076 0.000066 df H 5.960906 15.474427 18.086934 0.000011 0.000090 -0.000017 df H 5.970812 17.696999 20.638261 -0.000015 0.000071 -0.000030 df H 14.059782 4.193329 17.999106 -0.000055 -0.000008 0.000010 df H 11.793587 5.574511 20.101877 0.000018 0.000000 -0.000050 df H 14.933971 6.862078 19.922325 0.000030 -0.000041 -0.000087 df H 4.997095 25.361908 20.531342 -0.000006 0.000049 -0.000031 df H 3.145249 25.084135 17.703105 0.000014 -0.000089 0.000229 df H 5.925415 27.026347 17.725380 -0.000041 -0.000028 -0.000038 df H 3.905593 21.332444 8.616871 0.000002 -0.000111 -0.000033 df H 4.219622 23.309922 5.880376 0.000012 -0.000205 -0.000012 df H 2.987962 24.591653 8.774230 -0.000008 -0.000098 0.000001 df H 13.296451 20.583927 1.200965 -0.000005 -0.000089 0.000003 df H 16.233607 19.121607 2.057117 -0.000036 -0.000015 0.000030 df H 15.295342 22.038855 3.532099 -0.000043 -0.000034 -0.000000 df H 16.648979 20.562912 24.480850 -0.000035 0.000113 0.000075 df H 14.106638 18.966081 22.887122 0.000050 0.000017 -0.000038 df H 13.433591 21.376362 25.184565 -0.000028 0.000011 -0.000029 df H 10.355318 28.448778 19.790352 -0.000109 -0.000036 -0.000110 df H 8.523228 30.487731 17.775721 -0.000022 0.000088 -0.000004 df H 10.802524 31.817905 19.895731 -0.000007 -0.000031 0.000047 df H 22.328573 31.767890 17.948236 0.000060 -0.000018 -0.000021 df H 24.253656 30.718985 20.522568 0.000042 0.000004 -0.000049 df H 21.594670 32.756602 21.116895 0.000054 -0.000012 0.000021 df H 22.452297 33.670554 6.569199 0.000053 0.000055 0.000050 df H 23.916247 30.600570 6.593901 0.000054 -0.000004 0.000015 df H 25.070824 33.069414 8.627142 0.000048 -0.000037 0.000003 df H 10.197941 28.222320 5.550473 -0.000026 -0.000004 0.000016 df H 12.093634 31.008547 5.076025 -0.000024 -0.000082 -0.000047 df H 11.491570 29.850792 8.219090 -0.000032 -0.000070 0.000003 df H 23.370223 22.954671 1.339768 -0.000033 0.000014 0.000002 df H 20.493948 21.280993 1.985474 0.000002 -0.000044 0.000057 df H 23.362441 20.427867 3.604841 -0.000003 0.000013 0.000018 df H 30.096352 29.438013 5.968078 -0.000105 0.000042 0.000042 df H 31.857436 29.834347 8.845120 0.000013 0.000006 -0.000078 df H 28.578015 30.688216 8.731001 0.000011 0.000017 0.000109 df H 32.136433 29.337053 17.812780 -0.000066 -0.000069 0.000013 df H 32.349631 25.959251 17.982123 0.000006 -0.000060 0.000029 df H 31.327819 27.725651 20.690555 0.000090 -0.000034 0.000065 df H 21.374330 19.860012 24.429275 -0.000019 0.000001 -0.000008 df H 21.310310 22.916687 22.947643 0.000015 -0.000047 -0.000003 df H 23.688492 22.191812 25.266616 0.000003 -0.000102 0.000060 df H 34.074016 22.019999 18.016698 0.000016 0.000035 -0.000007 df H 34.013471 19.395366 20.157881 -0.000112 -0.000009 0.000004 df H 31.341117 21.489007 19.971709 0.000026 0.000136 -0.000111 df H 28.265278 9.391140 18.151702 -0.000018 0.000043 0.000018 df H 26.382778 8.299687 20.746003 -0.000002 0.000030 0.000090 df H 29.456943 9.636061 21.328151 0.000014 0.000048 0.000002 df H 27.967214 6.442495 8.662925 -0.000070 0.000078 0.000042 df H 29.928148 8.298643 6.618281 0.000034 -0.000096 0.000018 df H 26.550801 8.699671 6.555476 0.000002 0.000006 0.000013 df H 31.504830 21.795963 5.852656 -0.000095 -0.000071 0.000074 df H 32.929414 18.756366 5.301586 -0.000005 0.000010 0.000006 df H 32.165249 19.750810 8.462061 0.000026 -0.000003 -0.000009 df H 20.291211 13.173951 1.266904 0.000017 0.000024 -0.000058 df H 20.210598 16.482287 1.992018 0.000067 -0.000025 -0.000115 df H 18.075412 14.347679 3.556158 0.000054 0.000118 0.000002 df H 22.351581 4.017151 5.783819 0.000144 0.000037 -0.000010 df H 21.746855 2.247415 8.617097 -0.000041 0.000028 -0.000094 df H 24.223545 4.561235 8.558046 0.000031 -0.000019 0.000013 df H 20.407202 3.549377 20.472709 -0.000017 0.000021 -0.000044 df H 21.336261 2.147069 17.522741 0.000002 -0.000061 -0.000011 df H 18.325298 3.681326 17.795719 0.000055 -0.000034 -0.000065 df H 21.079037 14.764393 22.871412 0.000020 -0.000042 -0.000006 df H 19.431304 12.834257 25.125176 0.000055 0.000018 -0.000086 df H 18.359296 15.990783 24.507587 -0.000010 -0.000010 0.000027 df binding energy -20.8662611Ha -567.80010eV -13094.038kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.4599764Ha Electrostatic = -1.6875946Ha Exchange-correlation = 7.3744234Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3990358Ha ===================== Total DFT-D energy = -18979.0486712Ha Total Energy Binding E Time Iter Ef -18979.048671Ha -20.8662611Ha 26.7m 14 Df binding energy extrapolated to T=0K -20.8662611 Ha -567.80010 eV Evaluating last optimization step: Predicted energy change = -0.353E-04 Ha Actual energy change = -0.517E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.915755 11.221979 9.371183 2 S 7.878546 12.309307 11.263840 3 Au 8.409941 9.801078 4.622053 4 S 6.892956 9.695484 2.732843 5 Au 9.531403 12.877639 7.018889 6 Au 11.371860 13.593052 8.998720 7 Au 7.587780 12.941985 5.012936 8 Au 7.702686 8.149719 6.984872 9 Au 6.161071 9.389834 8.955746 10 Au 8.678191 6.439089 5.018543 11 Au 12.326621 11.862262 7.061216 12 Au 14.743937 10.847712 7.752263 13 Au 11.803876 14.403748 6.282159 14 Au 13.783181 10.628022 5.051410 15 Au 7.198721 11.057847 7.001717 16 S 5.258376 8.191464 10.837614 17 S 15.048186 9.761611 3.187597 18 Au 12.746590 8.953705 7.036525 19 Au 11.554923 10.254619 9.407426 20 S 13.042654 10.651784 11.271427 21 Au 10.653364 11.499558 4.659555 22 S 11.322491 12.866236 2.770861 23 Au 12.429750 6.995581 8.994768 24 S 11.227155 16.586824 5.451595 25 S 10.758608 15.037384 10.830530 26 Au 10.462568 7.064489 7.040159 27 S 13.920663 6.796163 10.881757 28 Au 12.920688 6.226365 6.274008 29 S 15.097682 5.632370 5.439126 30 S 16.727782 9.834392 8.656049 31 Au 8.373784 5.477117 7.716614 32 S 6.509678 4.241571 8.612535 33 S 7.309004 5.821041 3.127724 34 S 7.745147 14.457401 3.135066 35 Au 9.387581 8.459214 9.381844 36 S 9.020777 6.947058 11.236850 37 Au 11.003352 8.707554 4.652619 38 S 11.866826 7.485233 2.747235 39 Au 6.884956 13.656028 7.708441 40 Au 5.250338 9.351030 6.227293 41 S 3.660753 7.747129 5.375499 42 S 6.743396 15.907031 8.545160 43 Au 5.868537 6.222940 9.703427 44 Au 5.486603 6.763880 4.272331 45 Au 8.759663 15.477558 9.671708 46 Au 9.449086 15.533263 4.334427 47 Au 15.323331 8.305439 9.753965 48 Au 15.087485 7.704441 4.327270 49 Au 11.244730 5.473141 3.796307 50 S 10.571298 3.398155 4.681675 51 Au 11.027654 3.739311 6.967330 52 Au 10.269831 5.273845 10.153044 53 S 11.573180 3.526049 9.250037 54 Au 13.361805 13.335397 3.840903 55 S 15.483180 13.813821 4.744543 56 Au 14.952441 13.994826 7.030042 57 Au 13.910878 12.562195 10.202360 58 S 14.810001 14.548758 9.309952 59 Au 5.456486 11.221728 3.799424 60 S 3.979942 12.819972 4.703769 61 Au 4.081127 12.256743 6.988649 62 Au 5.795166 12.146823 10.181841 63 S 3.634201 11.897988 9.275215 64 Au 9.992812 9.990605 7.013953 65 C 2.674237 8.512682 4.029357 66 C 7.119777 4.003358 3.307132 67 C 3.440882 8.349006 10.616587 68 C 7.091842 3.156636 9.976418 69 C 2.679450 13.387472 9.768717 70 C 2.289808 12.298420 4.206911 71 C 7.742985 10.710585 1.455157 72 C 7.800401 10.987314 12.539794 73 C 5.486603 15.979507 9.883462 74 C 11.813964 16.516201 10.553026 75 C 12.375534 17.061006 4.098691 76 C 6.251989 15.514787 3.304414 77 C 11.781084 11.635862 1.483158 78 C 15.878099 15.539700 4.253497 79 C 16.562824 14.615718 9.853201 80 C 11.920844 11.341619 12.554720 81 C 17.392991 10.892159 10.002471 82 C 14.692059 5.143075 10.654123 83 C 14.918914 4.388029 4.102806 84 C 16.717129 10.488708 3.426110 85 C 10.570342 7.711841 1.462844 86 C 11.822656 2.160173 4.157133 87 C 10.741161 1.962561 9.741131 88 C 10.174866 7.568240 12.528574 89 H 2.250908 7.709171 3.412995 90 H 3.289452 9.178949 3.412401 91 H 1.860748 9.076624 4.502497 92 H 6.939075 3.724630 4.351203 93 H 8.052704 3.541252 2.962214 94 H 6.280084 3.684130 2.677189 95 H 2.954687 7.607073 11.262726 96 H 3.154376 8.188714 9.571193 97 H 3.159617 9.364849 10.921297 98 H 7.440116 2.219014 9.524717 99 H 6.240897 2.949904 10.637455 100 H 7.902717 3.631255 10.542440 101 H 2.644349 13.420944 10.864719 102 H 1.664394 13.273952 9.368080 103 H 3.135595 14.301727 9.379867 104 H 2.066751 11.288643 4.559852 105 H 2.232928 12.335080 3.111761 106 H 1.581162 13.013342 4.643123 107 H 7.036179 10.892545 0.635523 108 H 8.590455 10.118719 1.088579 109 H 8.093947 11.662460 1.869106 110 H 8.810260 10.881424 12.954708 111 H 7.464911 10.036418 12.111343 112 H 7.108750 11.311884 13.327098 113 H 5.479798 15.054445 10.472603 114 H 4.510298 16.133412 9.406506 115 H 5.716449 16.837310 10.528367 116 H 11.815772 16.810843 9.497797 117 H 12.834482 16.255787 10.860075 118 H 11.427407 17.334048 11.174580 119 H 11.881244 17.817690 3.476270 120 H 12.655933 16.193124 3.489342 121 H 13.266908 17.499581 4.565287 122 H 5.396518 14.934608 2.937184 123 H 6.399676 16.409016 2.686117 124 H 6.081077 15.796359 4.349355 125 H 12.366989 12.147089 0.708975 126 H 10.844930 11.261416 1.050668 127 H 12.362871 10.809961 1.907600 128 H 15.926303 15.577926 3.158171 129 H 16.858229 15.787656 4.680636 130 H 15.122834 16.239505 4.620247 131 H 17.005868 15.524500 9.426117 132 H 17.118687 13.737044 9.515730 133 H 16.577968 14.671783 10.948970 134 H 11.310808 10.509466 12.927416 135 H 11.276931 12.126988 12.143369 136 H 12.535410 11.743401 13.370517 137 H 18.031193 11.652481 9.534026 138 H 17.999154 10.263585 10.667091 139 H 16.585005 11.371493 10.568573 140 H 14.957341 4.969577 9.605467 141 H 13.961165 4.392005 10.978312 142 H 15.587943 5.099184 11.286371 143 H 14.799613 3.409222 4.584223 144 H 15.837294 4.391453 3.502243 145 H 14.050079 4.603668 3.469009 146 H 16.671638 11.533927 3.097092 147 H 17.425496 9.925442 2.805478 148 H 17.021117 10.451678 4.477930 149 H 10.737646 6.971355 0.670417 150 H 10.694988 8.722051 1.054130 151 H 9.565096 7.592465 1.881838 152 H 11.827948 2.125785 3.060665 153 H 11.507940 1.189281 4.559971 154 H 12.818548 2.413702 4.528723 155 H 10.799026 1.878249 10.833691 156 H 11.290663 1.136180 9.272635 157 H 9.697330 1.948074 9.417089 158 H 11.154546 7.812980 12.103030 159 H 10.282603 6.791596 13.295670 160 H 9.715321 8.461958 12.968857 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.356E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.215025 Norm of Displacement of Cartesian Coordinates: 0.146471 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 62 -18979.0486712 -0.0000517 0.000567 0.025848 Step 62 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.516869E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.566595E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.258479E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.649484Ha -20.4670736Ha 1.51E-02 26.8m 1 Ef -18978.642349Ha -20.4599393Ha 1.18E-02 26.8m 2 Ef -18978.650485Ha -20.4680746Ha 2.44E-03 26.8m 3 Ef -18978.649838Ha -20.4674275Ha 1.17E-03 26.8m 4 Ef -18978.649750Ha -20.4673396Ha 8.22E-04 26.9m 5 Ef -18978.649713Ha -20.4673025Ha 5.56E-04 26.9m 6 Ef -18978.649712Ha -20.4673019Ha 9.04E-05 26.9m 7 Ef -18978.649732Ha -20.4673224Ha 3.84E-05 26.9m 8 Ef -18978.649737Ha -20.4673265Ha 1.80E-05 26.9m 9 Ef -18978.649738Ha -20.4673278Ha 1.09E-05 27.0m 10 Ef -18978.649739Ha -20.4673289Ha 6.05E-06 27.0m 11 Ef -18978.649740Ha -20.4673301Ha 2.13E-06 27.0m 12 Ef -18978.649741Ha -20.4673306Ha 9.25E-07 27.0m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16651Ha -4.531eV Energy of Lowest Unoccupied Molecular Orbital: -0.11456Ha -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 16.850347 21.208314 17.711999 -0.001071 -0.001428 0.000534 df S 14.888223 23.262388 21.287188 0.000888 -0.000007 -0.000610 df Au 15.895651 18.518862 8.731350 0.000598 0.001066 -0.000292 df S 13.025796 18.325864 5.163241 -0.000321 -0.000689 0.000060 df Au 18.011549 24.333418 13.263783 0.000054 0.000195 0.000001 df Au 21.482289 25.689635 17.006721 0.001275 0.003202 0.001167 df Au 14.337509 24.460489 9.472484 -0.001896 0.001743 -0.000826 df Au 14.554508 15.403373 13.195714 -0.000201 0.000016 0.000021 df Au 11.643551 17.748032 16.919227 -0.003539 -0.001304 0.001534 df Au 16.397331 12.165018 9.486251 -0.001594 -0.002515 -0.001248 df Au 23.291883 22.416805 13.349868 0.000258 -0.000031 -0.000062 df Au 27.861414 20.499847 14.652295 -0.002789 -0.000779 0.001291 df Au 22.304307 27.220630 11.870043 -0.001725 -0.003197 -0.001098 df Au 26.046577 20.087236 9.550991 0.003264 0.000425 -0.001840 df Au 13.606071 20.900679 13.229902 -0.000058 0.000101 0.000054 df S 9.946391 15.482332 20.480721 -0.000257 0.000253 -0.000336 df S 28.436215 18.446852 6.028423 0.000272 0.000439 0.000375 df Au 24.085860 16.919633 13.296667 0.000090 -0.000332 0.000078 df Au 21.834333 19.368249 17.782284 -0.000813 0.001402 0.000654 df S 24.646894 20.127001 21.301802 0.000412 -0.000812 0.000121 df Au 20.132708 21.730865 8.805997 0.001010 -0.000874 -0.000415 df S 21.398536 24.308874 5.234392 -0.000455 0.000448 0.000385 df Au 23.487672 13.217130 16.994263 0.002393 -0.002301 0.000782 df S 21.219476 31.346692 10.298907 -0.000158 0.000257 -0.000424 df S 20.324748 28.416818 20.474778 0.000197 0.000166 -0.000104 df Au 19.767898 13.348161 13.304251 -0.000416 0.000035 -0.000037 df S 26.309614 12.850176 20.562346 0.000259 0.000157 -0.000180 df Au 24.412839 11.762530 11.854392 -0.001993 0.003037 -0.000973 df S 28.525125 10.639929 10.273941 0.000073 -0.000636 -0.000364 df S 31.614515 18.590313 16.353966 0.000196 -0.000071 0.000196 df Au 15.818644 10.347127 14.582108 0.001160 0.002686 0.001154 df S 12.297401 8.012510 16.279958 -0.000235 -0.000521 0.000329 df S 13.808054 10.999375 5.911873 0.000256 -0.000372 0.000379 df S 14.637299 27.324298 5.922903 0.000239 0.000757 0.000063 df Au 17.730825 15.984628 17.731598 0.001144 0.000519 0.000536 df S 17.047263 13.123443 21.234953 -0.000706 -0.000212 -0.000411 df Au 20.796246 16.456685 8.791997 -0.001713 -0.000556 -0.000630 df S 22.426638 14.142564 5.193387 0.001058 0.000292 0.000206 df Au 13.008956 25.812046 14.565413 0.001666 -0.001685 0.001300 df Au 9.923476 17.678351 11.761959 0.004204 0.000628 -0.001355 df S 6.915787 14.651913 10.151554 -0.000376 0.000061 -0.000187 df S 12.739859 30.064768 16.150214 -0.000010 0.000155 -0.000133 df Au 11.093486 11.759770 18.341817 0.000372 0.000242 -0.000167 df Au 10.364575 12.783375 8.071837 0.000118 0.000194 0.000065 df Au 16.548749 29.250086 18.284455 -0.000153 -0.000041 -0.000105 df Au 17.861998 29.356891 8.185333 0.000006 -0.000635 0.000191 df Au 28.960013 15.699979 18.428147 -0.000440 0.000058 -0.000009 df Au 28.510471 14.558475 8.179666 -0.000186 0.000108 0.000133 df Au 21.242064 10.341381 7.173490 -0.000503 0.000258 -0.000024 df S 19.968560 6.421423 8.847444 0.000510 -0.000218 -0.000300 df Au 20.838902 7.059966 13.165939 -0.000369 -0.000028 0.000061 df Au 19.410429 9.963605 19.183778 -0.000046 -0.000037 -0.000089 df S 21.876819 6.663768 17.477825 0.000244 0.000001 0.000259 df Au 25.253475 25.200387 7.253645 0.000130 -0.000365 -0.000162 df S 29.260701 26.097538 8.964449 -0.000555 0.000444 0.000060 df Au 28.254219 26.437783 13.282286 0.000331 -0.000464 0.000176 df Au 26.280339 23.739599 19.280923 -0.000214 0.000369 -0.000227 df S 27.980141 27.491794 17.590015 0.000163 0.000127 -0.000076 df Au 10.312369 21.214320 7.174839 0.000408 0.000430 0.000072 df S 7.520182 24.231634 8.885763 -0.000341 -0.000289 -0.000205 df Au 7.714875 23.160110 13.202629 0.000141 -0.000184 0.000006 df Au 10.950491 22.953241 19.242392 -0.000300 0.000829 0.000454 df S 6.871165 22.477712 17.523487 -0.000140 -0.000280 -0.000037 df Au 18.883280 18.878468 13.255244 -0.000060 0.000059 -0.000050 df C 5.060161 16.100615 7.602728 0.000226 0.000124 0.000163 df C 13.447772 7.564545 6.252677 0.000299 0.000094 -0.000119 df C 6.510723 15.780700 20.073556 0.000052 -0.000215 -0.000152 df C 13.404724 5.958606 18.850359 -0.000059 0.000066 0.000088 df C 5.053812 25.283130 18.457944 0.000331 0.000063 -0.000143 df C 4.326661 23.248216 7.945777 -0.000060 0.000555 0.000082 df C 14.633674 20.241311 2.749278 0.000177 -0.000052 0.000040 df C 14.740876 20.764081 23.697763 -0.000229 0.000041 0.000058 df C 10.355293 30.197607 18.669910 0.000061 0.000019 0.000042 df C 22.323608 31.208746 19.957820 -0.000163 -0.000141 -0.000150 df C 23.394785 32.239621 7.745109 -0.000008 -0.000264 0.000095 df C 11.817059 29.323123 6.246633 -0.000003 -0.000226 0.000026 df C 22.268671 21.985208 2.802448 0.000101 0.000174 -0.000071 df C 30.019328 29.356015 8.037636 0.000528 0.000045 0.000255 df C 31.292527 27.621654 18.619146 -0.000123 0.000180 -0.000044 df C 22.528546 21.428600 23.728179 0.000379 0.000054 -0.000157 df C 32.868492 20.589875 18.900193 0.000113 -0.000015 -0.000021 df C 27.766154 9.725672 20.143227 0.000036 -0.000198 -0.000165 df C 28.184450 8.293888 7.742904 0.000044 0.000038 0.000092 df C 31.591770 19.816131 6.481620 -0.000380 0.000087 -0.000054 df C 19.981527 14.577258 2.763813 -0.000106 -0.000083 0.000415 df C 22.326755 4.079971 7.848227 -0.000125 0.000042 0.000197 df C 20.312618 3.706194 18.410340 -0.000075 0.000242 0.000120 df C 19.224214 14.300774 23.676791 0.000042 0.000067 0.000185 df H 4.254918 14.583485 6.439653 -0.000148 0.000022 0.000019 df H 6.227954 17.354154 6.436144 -0.000011 -0.000087 0.000008 df H 3.524801 17.171604 8.493651 0.000000 -0.000061 0.000038 df H 13.102747 7.039593 8.225507 -0.000102 0.000020 -0.000011 df H 15.209838 6.688744 5.602232 -0.000065 0.000061 0.000019 df H 11.859847 6.962786 5.062772 -0.000086 0.000027 0.000089 df H 5.595788 14.378137 21.296952 0.000024 0.000107 0.000130 df H 5.963568 15.479956 18.099450 0.000046 0.000098 0.000003 df H 5.981296 17.699481 20.654104 -0.000029 0.000048 0.000038 df H 14.071297 4.192722 17.991045 -0.000016 0.000027 -0.000002 df H 11.797652 5.557131 20.097691 0.000013 0.000011 -0.000042 df H 14.932799 6.858074 19.924001 0.000028 -0.000022 -0.000061 df H 4.973752 25.336060 20.528948 -0.000115 -0.000018 -0.000027 df H 3.140645 25.064919 17.688124 -0.000064 -0.000110 0.000175 df H 5.913485 27.016952 17.735252 -0.000094 -0.000082 -0.000088 df H 3.902789 21.342113 8.617520 0.000012 -0.000138 -0.000078 df H 4.222368 23.308396 5.875858 0.000060 -0.000369 -0.000019 df H 2.987972 24.602360 8.765327 0.000012 -0.000149 0.000053 df H 13.295880 20.593122 1.203826 -0.000048 -0.000001 0.000027 df H 16.230776 19.120006 2.051173 -0.000060 -0.000007 0.000002 df H 15.302315 22.037818 3.532406 -0.000101 0.000004 -0.000032 df H 16.649509 20.563556 24.481059 -0.000045 0.000078 0.000044 df H 14.108593 18.966964 22.887294 0.000152 0.000011 -0.000061 df H 13.434572 21.376658 25.186257 0.000034 0.000012 -0.000040 df H 10.341914 28.449574 19.783499 -0.000082 -0.000045 -0.000081 df H 8.513917 30.484569 17.760747 0.000059 0.000063 -0.000006 df H 10.781585 31.819127 19.890721 0.000010 -0.000046 0.000069 df H 22.328748 31.770617 17.965368 0.000032 -0.000039 0.000015 df H 24.250682 30.712302 20.539128 0.000010 0.000043 0.000042 df H 21.596057 32.752097 21.137113 0.000103 -0.000036 0.000097 df H 22.463396 33.671056 6.568251 0.000033 0.000086 0.000023 df H 23.922055 30.599333 6.592870 -0.000035 0.000030 -0.000038 df H 25.078763 33.067236 8.628625 -0.000008 0.000039 -0.000007 df H 10.198333 28.226554 5.558465 0.000011 0.000032 -0.000006 df H 12.093880 31.011107 5.074605 -0.000016 -0.000021 -0.000035 df H 11.500251 29.860963 8.220773 0.000042 0.000043 -0.000017 df H 23.378113 22.951480 1.341239 -0.000046 0.000006 -0.000020 df H 20.501289 21.277692 1.981199 0.000002 -0.000035 0.000006 df H 23.366990 20.424229 3.605705 0.000006 0.000001 0.000035 df H 30.121546 29.423844 5.967794 -0.000292 0.000085 -0.000016 df H 31.865949 29.825105 8.856165 -0.000013 -0.000039 -0.000115 df H 28.585449 30.680323 8.713263 -0.000137 -0.000038 -0.000121 df H 32.131717 29.333530 17.802468 -0.000029 -0.000077 -0.000070 df H 32.341108 25.956969 17.989715 -0.000013 -0.000048 0.000004 df H 31.320077 27.736851 20.689313 0.000093 -0.000084 0.000037 df H 21.379201 19.855218 24.436566 -0.000118 0.000042 -0.000058 df H 21.305377 22.906831 22.949448 -0.000063 -0.000117 -0.000023 df H 23.689910 22.194178 25.266433 -0.000008 -0.000127 0.000028 df H 34.074436 22.027263 18.016217 0.000029 -0.000031 -0.000006 df H 34.013583 19.402354 20.156825 -0.000146 0.000005 0.000038 df H 31.339875 21.492466 19.970164 0.000007 0.000042 -0.000048 df H 28.269017 9.391230 18.163125 -0.000041 0.000049 0.000029 df H 26.383922 8.308719 20.759437 0.000000 0.000021 0.000145 df H 29.457564 9.645109 21.340521 -0.000003 0.000040 0.000045 df H 27.952269 6.443883 8.650002 -0.000096 0.000114 0.000088 df H 29.921645 8.298570 6.610803 0.000012 -0.000053 0.000024 df H 26.545345 8.707797 6.543598 0.000021 -0.000017 -0.000003 df H 31.512272 21.789956 5.854851 -0.000032 -0.000097 -0.000003 df H 32.930124 18.746198 5.313053 0.000053 -0.000017 -0.000013 df H 32.163528 19.747942 8.470086 0.000047 -0.000053 -0.000021 df H 20.298804 13.180010 1.264428 0.000015 0.000013 -0.000081 df H 20.219659 16.486911 1.993912 0.000084 -0.000036 -0.000154 df H 18.080329 14.351220 3.551592 0.000067 0.000069 -0.000023 df H 22.326850 4.012896 5.776157 0.000157 0.000030 -0.000026 df H 21.734550 2.246118 8.613609 -0.000032 0.000015 -0.000096 df H 24.212688 4.558001 8.540402 0.000036 -0.000025 0.000010 df H 20.429200 3.544869 20.474404 0.000016 -0.000015 -0.000048 df H 21.349858 2.146658 17.519748 -0.000039 -0.000090 -0.000069 df H 18.338371 3.675595 17.803454 0.000066 -0.000073 -0.000113 df H 21.072082 14.775186 22.871794 -0.000002 -0.000033 -0.000022 df H 19.436513 12.830183 25.122137 0.000039 0.000015 -0.000081 df H 18.348108 15.982884 24.514027 -0.000005 -0.000064 0.000000 df binding energy -20.8663108Ha -567.80145eV -13094.069kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.4380610Ha Electrostatic = -1.7091184Ha Exchange-correlation = 7.3739265Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3989802Ha ===================== Total DFT-D energy = -18979.0487209Ha Total Energy Binding E Time Iter Ef -18979.048721Ha -20.8663108Ha 27.1m 14 Df binding energy extrapolated to T=0K -20.8663108 Ha -567.80145 eV Evaluating last optimization step: Predicted energy change = -0.356E-04 Ha Actual energy change = -0.497E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.916820 11.222956 9.372786 2 S 7.878508 12.309926 11.264695 3 Au 8.411616 9.799760 4.620431 4 S 6.892955 9.697629 2.732270 5 Au 9.531301 12.876690 7.018892 6 Au 11.367938 13.594369 8.999569 7 Au 7.587083 12.943934 5.012623 8 Au 7.701914 8.151114 6.982871 9 Au 6.161502 9.391854 8.953270 10 Au 8.677094 6.437450 5.019908 11 Au 12.325534 11.862462 7.064446 12 Au 14.743625 10.848052 7.753661 13 Au 11.802931 14.404537 6.281356 14 Au 13.783255 10.629707 5.054167 15 Au 7.200023 11.060163 7.000962 16 S 5.263403 8.192897 10.837931 17 S 15.047797 9.761654 3.190104 18 Au 12.745688 8.953484 7.036293 19 Au 11.554232 10.249236 9.409979 20 S 13.042575 10.650750 11.272428 21 Au 10.653770 11.499478 4.659933 22 S 11.323617 12.863702 2.769921 23 Au 12.429141 6.994204 8.992977 24 S 11.228863 16.587955 5.449947 25 S 10.755394 15.037533 10.834786 26 Au 10.460721 7.063543 7.040307 27 S 13.922448 6.800020 10.881125 28 Au 12.918718 6.224463 6.273074 29 S 15.094846 5.630408 5.436735 30 S 16.729681 9.837570 8.654146 31 Au 8.370866 5.475464 7.716519 32 S 6.507504 4.240038 8.614983 33 S 7.306908 5.820619 3.128428 34 S 7.745725 14.459396 3.134265 35 Au 9.382749 8.458701 9.383157 36 S 9.021023 6.944627 11.237053 37 Au 11.004899 8.708502 4.652525 38 S 11.867666 7.483923 2.748222 39 Au 6.884043 13.659146 7.707685 40 Au 5.251277 9.354980 6.224161 41 S 3.659677 7.753458 5.371971 42 S 6.741643 15.909590 8.546325 43 Au 5.870420 6.223002 9.706072 44 Au 5.484697 6.764671 4.271432 45 Au 8.757221 15.478479 9.675717 46 Au 9.452162 15.534998 4.331492 47 Au 15.324979 8.308071 9.751756 48 Au 15.087092 7.704013 4.328493 49 Au 11.240816 5.472423 3.796047 50 S 10.566907 3.398071 4.681866 51 Au 11.027472 3.735973 6.967115 52 Au 10.271557 5.272513 10.151618 53 S 11.576714 3.526314 9.248867 54 Au 13.363564 13.335471 3.838464 55 S 15.484096 13.810222 4.743782 56 Au 14.951489 13.990272 7.028683 57 Au 13.906956 12.562455 10.203025 58 S 14.806453 14.548031 9.308235 59 Au 5.457071 11.226135 3.796761 60 S 3.979509 12.822829 4.702143 61 Au 4.082536 12.255802 6.986530 62 Au 5.794750 12.146332 10.182636 63 S 3.636064 11.894693 9.273030 64 Au 9.992601 9.990055 7.014373 65 C 2.677722 8.520079 4.023190 66 C 7.116254 4.002985 3.308774 67 C 3.445326 8.350787 10.622469 68 C 7.093475 3.153159 9.975180 69 C 2.674362 13.379256 9.767523 70 C 2.289571 12.302426 4.204724 71 C 7.743807 10.711241 1.454855 72 C 7.800536 10.987878 12.540316 73 C 5.479785 15.979885 9.879691 74 C 11.813145 16.514957 10.561223 75 C 12.379987 17.060473 4.098535 76 C 6.253318 15.517128 3.305576 77 C 11.784073 11.634071 1.482992 78 C 15.885544 15.534534 4.253334 79 C 16.559292 14.616750 9.852828 80 C 11.921593 11.339527 12.556412 81 C 17.393257 10.895693 10.001552 82 C 14.693216 5.146604 10.659336 83 C 14.914568 4.388936 4.097368 84 C 16.717645 10.486245 3.429926 85 C 10.573769 7.713953 1.462547 86 C 11.814810 2.159028 4.153103 87 C 10.748975 1.961234 9.742332 88 C 10.173016 7.567643 12.529218 89 H 2.251606 7.717248 3.407718 90 H 3.295691 9.183423 3.405861 91 H 1.865244 9.086821 4.494646 92 H 6.933675 3.725192 4.352751 93 H 8.048700 3.539531 2.964574 94 H 6.275961 3.684548 2.679104 95 H 2.961164 7.608583 11.269862 96 H 3.155784 8.191640 9.577817 97 H 3.165166 9.366162 10.929681 98 H 7.446210 2.218693 9.520451 99 H 6.243049 2.940707 10.635240 100 H 7.902097 3.629136 10.543327 101 H 2.631996 13.407266 10.863452 102 H 1.661958 13.263784 9.360152 103 H 3.129282 14.296755 9.385091 104 H 2.065267 11.293760 4.560195 105 H 2.234381 12.334272 3.109370 106 H 1.581167 13.019008 4.638411 107 H 7.035877 10.897411 0.637037 108 H 8.588957 10.117871 1.085434 109 H 8.097637 11.661911 1.869269 110 H 8.810541 10.881765 12.954819 111 H 7.465946 10.036885 12.111434 112 H 7.109269 11.312040 13.327993 113 H 5.472705 15.054866 10.468977 114 H 4.505371 16.131739 9.398583 115 H 5.705369 16.837957 10.525716 116 H 11.815864 16.812287 9.506863 117 H 12.832909 16.252250 10.868838 118 H 11.428141 17.331663 11.185279 119 H 11.887117 17.817955 3.475769 120 H 12.659006 16.192470 3.488797 121 H 13.271110 17.498428 4.566072 122 H 5.396725 14.936849 2.941413 123 H 6.399806 16.410371 2.685365 124 H 6.085671 15.801741 4.350246 125 H 12.371165 12.145400 0.709753 126 H 10.848815 11.259670 1.048405 127 H 12.365278 10.808036 1.908057 128 H 15.939636 15.570428 3.158021 129 H 16.862734 15.782766 4.686480 130 H 15.126768 16.235328 4.610860 131 H 17.003372 15.522636 9.420661 132 H 17.114177 13.735836 9.519747 133 H 16.573871 14.677709 10.948313 134 H 11.313386 10.506929 12.931274 135 H 11.274320 12.121773 12.144325 136 H 12.536161 11.744653 13.370420 137 H 18.031415 11.656325 9.533772 138 H 17.999213 10.267283 10.666533 139 H 16.584348 11.373323 10.567756 140 H 14.959319 4.969625 9.611512 141 H 13.961770 4.396785 10.985421 142 H 15.588271 5.103972 11.292917 143 H 14.791704 3.409956 4.577384 144 H 15.833852 4.391414 3.498286 145 H 14.047192 4.607968 3.462723 146 H 16.675576 11.530748 3.098254 147 H 17.425871 9.920061 2.811547 148 H 17.020206 10.450161 4.482177 149 H 10.741664 6.974561 0.669106 150 H 10.699783 8.724497 1.055133 151 H 9.567698 7.594339 1.879422 152 H 11.814860 2.123533 3.056611 153 H 11.501429 1.188594 4.558126 154 H 12.812802 2.411990 4.519386 155 H 10.810667 1.875864 10.834588 156 H 11.297858 1.135962 9.271051 157 H 9.704248 1.945041 9.421182 158 H 11.150865 7.818692 12.103232 159 H 10.285360 6.789440 13.294062 160 H 9.709401 8.457778 12.972265 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.322E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.270884 Norm of Displacement of Cartesian Coordinates: 0.143239 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 63 -18979.0487209 -0.0000497 0.000469 0.028865 Step 63 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.497003E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.468606E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.288647E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.649642Ha -20.4672322Ha 1.51E-02 27.2m 1 Ef -18978.642448Ha -20.4600380Ha 1.18E-02 27.2m 2 Ef -18978.650583Ha -20.4681730Ha 2.44E-03 27.2m 3 Ef -18978.649937Ha -20.4675270Ha 1.17E-03 27.2m 4 Ef -18978.649849Ha -20.4674387Ha 8.24E-04 27.3m 5 Ef -18978.649811Ha -20.4674011Ha 5.57E-04 27.3m 6 Ef -18978.649810Ha -20.4674003Ha 9.04E-05 27.3m 7 Ef -18978.649831Ha -20.4674205Ha 3.83E-05 27.3m 8 Ef -18978.649835Ha -20.4674246Ha 1.78E-05 27.3m 9 Ef -18978.649836Ha -20.4674259Ha 1.08E-05 27.4m 10 Ef -18978.649837Ha -20.4674272Ha 5.33E-06 27.4m 11 Ef -18978.649838Ha -20.4674283Ha 2.04E-06 27.4m 12 Ef -18978.649839Ha -20.4674288Ha 9.05E-07 27.4m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16658Ha -4.533eV Energy of Lowest Unoccupied Molecular Orbital: -0.11464Ha -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 16.852895 21.210359 17.714550 -0.001073 -0.001301 0.000599 df S 14.888131 23.264175 21.288793 0.000895 -0.000046 -0.000544 df Au 15.896611 18.514950 8.728815 0.000641 0.001007 -0.000309 df S 13.023602 18.329745 5.162554 -0.000300 -0.000682 -0.000001 df Au 18.010146 24.330702 13.263578 0.000108 0.000094 0.000045 df Au 21.474316 25.691475 17.009159 0.001276 0.002997 0.001076 df Au 14.336234 24.463768 9.470321 -0.001985 0.001659 -0.000832 df Au 14.551335 15.405609 13.191959 -0.000203 0.000112 -0.000039 df Au 11.641364 17.752824 16.914666 -0.003530 -0.001116 0.001343 df Au 16.395465 12.162748 9.487542 -0.001472 -0.002528 -0.001107 df Au 23.288604 22.416862 13.356826 0.000335 -0.000115 -0.000003 df Au 27.859094 20.499057 14.654779 -0.002723 -0.000849 0.001309 df Au 22.301502 27.221377 11.869605 -0.001755 -0.003022 -0.001225 df Au 26.044360 20.089577 9.557015 0.003215 0.000478 -0.001600 df Au 13.607022 20.904863 13.227709 -0.000083 0.000066 0.000019 df S 9.954837 15.487441 20.485107 -0.000249 0.000033 -0.000204 df S 28.432512 18.446826 6.031310 0.000135 0.000260 0.000205 df Au 24.083004 16.918248 13.297708 0.000033 -0.000198 0.000034 df Au 21.833045 19.355713 17.785921 -0.000714 0.001324 0.000695 df S 24.647011 20.125516 21.301629 0.000475 -0.000777 0.000005 df Au 20.130631 21.731004 8.806961 0.000945 -0.000884 -0.000419 df S 21.398725 24.306044 5.233661 -0.000412 0.000291 0.000196 df Au 23.487476 13.212131 16.992843 0.002226 -0.002395 0.000588 df S 21.221471 31.347600 10.295440 -0.000233 0.000258 -0.000359 df S 20.320366 28.414114 20.486410 0.000089 0.000369 -0.000008 df Au 19.764971 13.345400 13.305739 -0.000361 -0.000016 -0.000065 df S 26.309731 12.855320 20.566419 0.000429 -0.000051 0.000047 df Au 24.408699 11.757060 11.855125 -0.001946 0.002926 -0.000953 df S 28.517921 10.637374 10.267795 -0.000013 -0.000386 -0.000232 df S 31.614157 18.595674 16.354900 0.000124 0.000004 0.000045 df Au 15.813248 10.344593 14.580480 0.001107 0.002537 0.001096 df S 12.295903 8.012825 16.289141 -0.000212 -0.000541 0.000428 df S 13.806420 11.001471 5.908291 0.000165 -0.000147 0.000236 df S 14.638249 27.324443 5.917741 0.000070 0.000682 -0.000090 df Au 17.719973 15.982488 17.733820 0.001073 0.000432 0.000717 df S 17.050698 13.117154 21.235558 -0.000615 -0.000092 -0.000299 df Au 20.799165 16.458125 8.792297 -0.001653 -0.000459 -0.000629 df S 22.427829 14.138725 5.195555 0.001025 0.000289 0.000137 df Au 13.007394 25.817609 14.562938 0.001603 -0.001640 0.001274 df Au 9.922501 17.687199 11.756278 0.004201 0.000672 -0.001366 df S 6.915492 14.663904 10.139419 -0.000344 0.000134 -0.000057 df S 12.738701 30.067319 16.156396 -0.000181 0.000227 -0.000081 df Au 11.096498 11.763101 18.349137 0.000359 0.000374 -0.000125 df Au 10.361845 12.784094 8.065201 0.000096 0.000005 -0.000035 df Au 16.546319 29.249282 18.295549 0.000069 -0.000136 0.000005 df Au 17.866981 29.357974 8.178040 0.000204 -0.000511 0.000262 df Au 28.959877 15.704353 18.429400 -0.000414 0.000124 -0.000033 df Au 28.508885 14.557314 8.178806 -0.000005 0.000045 0.000112 df Au 21.234295 10.339118 7.174067 -0.000599 0.000154 0.000005 df S 19.962038 6.419254 8.847422 0.000611 -0.000167 -0.000269 df Au 20.838968 7.053036 13.164679 -0.000402 -0.000091 0.000129 df Au 19.416299 9.958983 19.181660 0.000052 -0.000166 -0.000172 df S 21.882587 6.660235 17.474234 0.000225 0.000098 0.000173 df Au 25.252015 25.204239 7.255905 0.000202 -0.000157 0.000017 df S 29.262298 26.092848 8.961353 -0.000628 0.000424 -0.000057 df Au 28.256778 26.433171 13.279244 0.000361 -0.000512 -0.000005 df Au 26.272505 23.739480 19.279179 -0.000381 0.000317 -0.000123 df S 27.976903 27.489791 17.587446 0.000057 0.000096 -0.000010 df Au 10.312147 21.223700 7.169698 0.000436 0.000541 0.000031 df S 7.516555 24.237965 8.881277 -0.000418 -0.000332 -0.000223 df Au 7.715158 23.160842 13.197066 0.000135 -0.000250 0.000018 df Au 10.951411 22.958104 19.240237 -0.000434 0.000906 0.000375 df S 6.875919 22.474037 17.518153 0.000008 -0.000308 -0.000007 df Au 18.881867 18.876544 13.256172 -0.000011 0.000094 -0.000123 df C 5.069949 16.109863 7.581266 0.000298 0.000145 0.000106 df C 13.443176 7.566178 6.249798 0.000357 0.000036 -0.000045 df C 6.517621 15.785762 20.090311 0.000013 -0.000102 -0.000213 df C 13.410659 5.960025 18.856675 -0.000056 0.000003 -0.000058 df C 5.047349 25.271688 18.455265 0.000396 0.000111 0.000012 df C 4.324125 23.251328 7.941961 -0.000028 0.000565 0.000067 df C 14.634488 20.241826 2.749263 0.000136 -0.000237 0.000181 df C 14.739254 20.763535 23.696514 -0.000274 0.000123 0.000050 df C 10.347485 30.198392 18.669395 -0.000070 0.000068 -0.000032 df C 22.321715 31.205450 19.976556 -0.000093 -0.000172 -0.000217 df C 23.401256 32.238911 7.744013 0.000176 -0.000286 0.000112 df C 11.820734 29.326829 6.242142 -0.000071 -0.000393 0.000039 df C 22.272338 21.981029 2.805537 0.000000 0.000214 0.000080 df C 30.029000 29.349886 8.037053 0.000735 0.000007 0.000479 df C 31.288190 27.617131 18.624053 0.000003 0.000150 0.000135 df C 22.531530 21.428005 23.730114 0.000514 0.000050 -0.000090 df C 32.865010 20.595578 18.903108 0.000073 0.000191 -0.000050 df C 27.767550 9.731787 20.155711 -0.000010 0.000031 -0.000120 df C 28.173412 8.299402 7.728200 0.000040 -0.000024 -0.000043 df C 31.591539 19.808879 6.487724 -0.000400 0.000101 0.000101 df C 19.988901 14.577951 2.761209 0.000022 0.000035 0.000381 df C 22.317640 4.079980 7.838333 -0.000154 0.000119 0.000141 df C 20.321708 3.701023 18.408595 -0.000027 0.000199 0.000156 df C 19.225053 14.300753 23.675407 -0.000031 0.000093 0.000113 df H 4.265679 14.590939 6.419764 -0.000191 0.000017 0.000024 df H 6.242918 17.359157 6.415138 0.000001 -0.000084 -0.000023 df H 3.532998 17.184690 8.464786 -0.000010 -0.000080 0.000024 df H 13.095385 7.042165 8.222368 -0.000160 0.000007 -0.000024 df H 15.204621 6.687966 5.600745 -0.000057 0.000030 0.000007 df H 11.854993 6.965763 5.059396 -0.000127 0.000018 0.000105 df H 5.607256 14.381986 21.315803 0.000019 0.000091 0.000132 df H 5.963647 15.485949 18.118043 0.000049 0.000055 0.000018 df H 5.990103 17.703660 20.675008 -0.000025 0.000012 0.000078 df H 14.080786 4.196134 17.996095 0.000015 0.000031 0.000006 df H 11.805901 5.554790 20.106148 -0.000012 0.000032 0.000008 df H 14.937614 6.862423 19.929654 0.000019 0.000011 -0.000022 df H 4.959457 25.317024 20.526191 -0.000129 -0.000046 -0.000009 df H 3.137861 25.050523 17.676291 -0.000120 -0.000106 0.000077 df H 5.904602 27.010261 17.740952 -0.000115 -0.000086 -0.000139 df H 3.901022 21.346652 8.618045 0.000014 -0.000111 -0.000078 df H 4.220263 23.306554 5.871940 0.000062 -0.000392 -0.000013 df H 2.984739 24.606601 8.758592 0.000012 -0.000143 0.000068 df H 13.296297 20.600695 1.205654 -0.000060 0.000070 0.000031 df H 16.228048 19.117537 2.047740 -0.000053 0.000006 -0.000023 df H 15.308625 22.036052 3.533248 -0.000117 0.000037 -0.000052 df H 16.648457 20.558643 24.477385 -0.000030 0.000023 0.000022 df H 14.104343 18.967950 22.884658 0.000185 0.000001 -0.000057 df H 13.435323 21.375966 25.187069 0.000045 0.000008 -0.000045 df H 10.332958 28.450548 19.783374 -0.000046 -0.000036 -0.000050 df H 8.508560 30.484413 17.755399 0.000103 0.000067 -0.000004 df H 10.770328 31.819834 19.891402 0.000040 -0.000074 0.000065 df H 22.327073 31.772491 17.985698 -0.000011 -0.000029 0.000037 df H 24.248063 30.706067 20.557722 -0.000013 0.000056 0.000095 df H 21.595280 32.746190 21.160004 0.000109 -0.000038 0.000122 df H 22.470389 33.668622 6.564476 0.000007 0.000072 -0.000011 df H 23.929244 30.597765 6.593347 -0.000094 0.000038 -0.000073 df H 25.083366 33.068507 8.629013 -0.000049 0.000080 -0.000017 df H 10.199843 28.231298 5.557750 0.000041 0.000039 -0.000017 df H 12.098309 31.012901 5.067280 -0.000002 0.000041 -0.000016 df H 11.507838 29.869815 8.215571 0.000083 0.000136 -0.000020 df H 23.384819 22.945989 1.345672 -0.000044 0.000005 -0.000038 df H 20.506513 21.273800 1.980594 0.000010 -0.000021 -0.000049 df H 23.369032 20.420180 3.611236 0.000021 0.000000 0.000025 df H 30.140266 29.416303 5.967381 -0.000361 0.000113 -0.000055 df H 31.871666 29.818508 8.864210 -0.000031 -0.000064 -0.000121 df H 28.591390 30.675488 8.702276 -0.000218 -0.000049 -0.000253 df H 32.132844 29.325003 17.804276 0.000046 -0.000059 -0.000119 df H 32.334749 25.948918 18.001059 -0.000012 -0.000027 -0.000024 df H 31.310249 27.737492 20.693877 0.000069 -0.000088 -0.000001 df H 21.387098 19.854283 24.445845 -0.000163 0.000060 -0.000090 df H 21.302424 22.900651 22.949921 -0.000095 -0.000106 -0.000023 df H 23.694850 22.201969 25.262562 -0.000013 -0.000115 0.000006 df H 34.072028 22.032616 18.020367 0.000052 -0.000102 -0.000011 df H 34.009404 19.407953 20.160598 -0.000118 -0.000008 0.000092 df H 31.335096 21.496360 19.972726 -0.000002 -0.000019 0.000007 df H 28.273971 9.393313 18.177179 -0.000048 0.000026 0.000027 df H 26.384660 8.315145 20.771513 -0.000000 0.000002 0.000135 df H 29.456689 9.652659 21.356344 -0.000017 0.000019 0.000047 df H 27.937803 6.446494 8.628520 -0.000118 0.000082 0.000078 df H 29.910932 8.306108 6.596781 -0.000008 -0.000019 0.000036 df H 26.535317 8.720620 6.529939 0.000030 -0.000028 -0.000027 df H 31.520429 21.782262 5.858160 0.000050 -0.000075 -0.000065 df H 32.928248 18.733251 5.322248 0.000081 -0.000031 -0.000035 df H 32.160220 19.740393 8.477044 0.000052 -0.000077 -0.000024 df H 20.307714 13.180569 1.262252 -0.000009 -0.000020 -0.000055 df H 20.230050 16.487687 1.992820 0.000078 -0.000053 -0.000133 df H 18.085782 14.352382 3.544699 0.000045 0.000013 -0.000026 df H 22.308957 4.014234 5.766261 0.000141 0.000042 -0.000026 df H 21.730054 2.245042 8.604930 -0.000006 -0.000012 -0.000083 df H 24.206075 4.558581 8.523175 0.000037 -0.000038 0.000033 df H 20.442536 3.537286 20.472263 0.000016 -0.000049 -0.000035 df H 21.357403 2.142937 17.513830 -0.000060 -0.000069 -0.000093 df H 18.346207 3.670498 17.805391 0.000037 -0.000065 -0.000133 df H 21.068779 14.787106 22.868210 -0.000018 -0.000003 -0.000037 df H 19.447306 12.828835 25.118039 0.000015 -0.000006 -0.000049 df H 18.341457 15.976767 24.516827 -0.000002 -0.000098 -0.000013 df binding energy -20.8663593Ha -567.80277eV -13094.100kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.4234450Ha Electrostatic = -1.7228515Ha Exchange-correlation = 7.3729454Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3989305Ha ===================== Total DFT-D energy = -18979.0487693Ha Total Energy Binding E Time Iter Ef -18979.048769Ha -20.8663593Ha 27.5m 14 Df binding energy extrapolated to T=0K -20.8663593 Ha -567.80277 eV Evaluating last optimization step: Predicted energy change = -0.322E-04 Ha Actual energy change = -0.484E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.918168 11.224039 9.374136 2 S 7.878460 12.310871 11.265544 3 Au 8.412125 9.797690 4.619090 4 S 6.891793 9.699683 2.731906 5 Au 9.530559 12.875253 7.018783 6 Au 11.363719 13.595343 9.000859 7 Au 7.586408 12.945668 5.011478 8 Au 7.700235 8.152297 6.980884 9 Au 6.160344 9.394390 8.950856 10 Au 8.676107 6.436249 5.020591 11 Au 12.323798 11.862492 7.068128 12 Au 14.742398 10.847634 7.754975 13 Au 11.801447 14.404932 6.281125 14 Au 13.782082 10.630947 5.057355 15 Au 7.200526 11.062377 6.999802 16 S 5.267873 8.195601 10.840252 17 S 15.045838 9.761640 3.191632 18 Au 12.744177 8.952751 7.036844 19 Au 11.553550 10.242602 9.411904 20 S 13.042636 10.649965 11.272337 21 Au 10.652671 11.499552 4.660443 22 S 11.323718 12.862205 2.769534 23 Au 12.429037 6.991559 8.992225 24 S 11.229919 16.588436 5.448112 25 S 10.753075 15.036102 10.840941 26 Au 10.459172 7.062082 7.041094 27 S 13.922510 6.802743 10.883280 28 Au 12.916527 6.221568 6.273462 29 S 15.091034 5.629056 5.433483 30 S 16.729491 9.840407 8.654640 31 Au 8.368010 5.474123 7.715658 32 S 6.506712 4.240204 8.619842 33 S 7.306043 5.821728 3.126533 34 S 7.746228 14.459473 3.131534 35 Au 9.377006 8.457569 9.384333 36 S 9.022841 6.941299 11.237374 37 Au 11.006444 8.709265 4.652683 38 S 11.868296 7.481891 2.749369 39 Au 6.883216 13.662090 7.706375 40 Au 5.250761 9.359662 6.221154 41 S 3.659521 7.759804 5.365549 42 S 6.741030 15.910940 8.549596 43 Au 5.872014 6.224765 9.709945 44 Au 5.483252 6.765051 4.267921 45 Au 8.755935 15.478054 9.681587 46 Au 9.454799 15.535571 4.327632 47 Au 15.324907 8.310386 9.752419 48 Au 15.086252 7.703399 4.328038 49 Au 11.236705 5.471226 3.796353 50 S 10.563456 3.396923 4.681854 51 Au 11.027507 3.732306 6.966448 52 Au 10.274663 5.270067 10.150497 53 S 11.579767 3.524444 9.246966 54 Au 13.362791 13.337509 3.839659 55 S 15.484941 13.807741 4.742144 56 Au 14.952843 13.987831 7.027073 57 Au 13.902811 12.562392 10.202102 58 S 14.804740 14.546971 9.306875 59 Au 5.456953 11.231098 3.794041 60 S 3.977589 12.826178 4.699769 61 Au 4.082686 12.256190 6.983587 62 Au 5.795237 12.148905 10.181495 63 S 3.638579 11.892748 9.270208 64 Au 9.991854 9.989037 7.014864 65 C 2.682901 8.524972 4.011833 66 C 7.113822 4.003849 3.307250 67 C 3.448976 8.353465 10.631335 68 C 7.096615 3.153909 9.978523 69 C 2.670942 13.373201 9.766106 70 C 2.288228 12.304073 4.202705 71 C 7.744238 10.711513 1.454847 72 C 7.799677 10.987589 12.539655 73 C 5.475653 15.980301 9.879418 74 C 11.812143 16.513213 10.571138 75 C 12.383411 17.060097 4.097955 76 C 6.255263 15.519089 3.303199 77 C 11.786014 11.631859 1.484626 78 C 15.890663 15.531291 4.253025 79 C 16.556997 14.614356 9.855425 80 C 11.923172 11.339212 12.557436 81 C 17.391414 10.898711 10.003094 82 C 14.693954 5.149840 10.665943 83 C 14.908728 4.391855 4.089587 84 C 16.717523 10.482407 3.433156 85 C 10.577671 7.714319 1.461169 86 C 11.809987 2.159032 4.147867 87 C 10.753785 1.958497 9.741409 88 C 10.173460 7.567633 12.528486 89 H 2.257300 7.721192 3.397193 90 H 3.303610 9.186070 3.394745 91 H 1.869582 9.093747 4.479372 92 H 6.929779 3.726553 4.351090 93 H 8.045939 3.539119 2.963787 94 H 6.273392 3.686123 2.677317 95 H 2.967232 7.610619 11.279837 96 H 3.155826 8.194811 9.587656 97 H 3.169826 9.368374 10.940743 98 H 7.451231 2.220498 9.523123 99 H 6.247414 2.939468 10.639715 100 H 7.904645 3.631438 10.546319 101 H 2.624432 13.397192 10.861992 102 H 1.660484 13.256166 9.353891 103 H 3.124581 14.293215 9.388107 104 H 2.064332 11.296162 4.560473 105 H 2.233267 12.333297 3.107297 106 H 1.579456 13.021253 4.634848 107 H 7.036097 10.901419 0.638005 108 H 8.587513 10.116565 1.083617 109 H 8.100975 11.660977 1.869714 110 H 8.809984 10.879165 12.952874 111 H 7.463697 10.037407 12.110040 112 H 7.109667 11.311674 13.328423 113 H 5.467966 15.055382 10.468911 114 H 4.502536 16.131657 9.395752 115 H 5.699412 16.838331 10.526076 116 H 11.814978 16.813278 9.517621 117 H 12.831522 16.248951 10.878678 118 H 11.427730 17.328537 11.197392 119 H 11.890818 17.816668 3.473771 120 H 12.662811 16.191640 3.489049 121 H 13.273546 17.499101 4.566277 122 H 5.397524 14.939360 2.941035 123 H 6.402149 16.411321 2.681489 124 H 6.089686 15.806425 4.347493 125 H 12.374713 12.142494 0.712099 126 H 10.851579 11.257610 1.048085 127 H 12.366359 10.805894 1.910984 128 H 15.949542 15.566437 3.157802 129 H 16.865759 15.779275 4.690738 130 H 15.129912 16.232769 4.605046 131 H 17.003969 15.518123 9.421617 132 H 17.110812 13.731576 9.525750 133 H 16.568670 14.678049 10.950728 134 H 11.317565 10.506434 12.936184 135 H 11.272757 12.118503 12.144575 136 H 12.538774 11.748776 13.368372 137 H 18.030141 11.659158 9.535968 138 H 17.997001 10.270246 10.668529 139 H 16.581819 11.375384 10.569112 140 H 14.961941 4.970727 9.618949 141 H 13.962161 4.400185 10.991811 142 H 15.587808 5.107967 11.301290 143 H 14.784049 3.411338 4.566016 144 H 15.828184 4.395403 3.490866 145 H 14.041885 4.614754 3.455495 146 H 16.679893 11.526677 3.100005 147 H 17.424878 9.913209 2.816412 148 H 17.018455 10.446166 4.485858 149 H 10.746380 6.974857 0.667955 150 H 10.705281 8.724908 1.054555 151 H 9.570584 7.594953 1.875774 152 H 11.805392 2.124241 3.051374 153 H 11.499049 1.188025 4.553533 154 H 12.809303 2.412297 4.510270 155 H 10.817724 1.871851 10.833455 156 H 11.301851 1.133993 9.267920 157 H 9.708395 1.942344 9.422207 158 H 11.149118 7.824999 12.101336 159 H 10.291071 6.788727 13.291894 160 H 9.705881 8.454541 12.973746 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.290E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.204232 Norm of Displacement of Cartesian Coordinates: 0.150196 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 64 -18979.0487693 -0.0000484 0.000360 0.031931 Step 64 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.484100E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.360460E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.319312E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.649665Ha -20.4672553Ha 1.51E-02 27.6m 1 Ef -18978.642549Ha -20.4601394Ha 1.18E-02 27.6m 2 Ef -18978.650661Ha -20.4682505Ha 2.43E-03 27.6m 3 Ef -18978.650032Ha -20.4676216Ha 1.17E-03 27.7m 4 Ef -18978.649945Ha -20.4675347Ha 8.20E-04 27.7m 5 Ef -18978.649909Ha -20.4674988Ha 5.59E-04 27.7m 6 Ef -18978.649909Ha -20.4674986Ha 9.04E-05 27.7m 7 Ef -18978.649929Ha -20.4675189Ha 3.83E-05 27.7m 8 Ef -18978.649933Ha -20.4675230Ha 1.78E-05 27.8m 9 Ef -18978.649934Ha -20.4675242Ha 1.08E-05 27.8m 10 Ef -18978.649936Ha -20.4675258Ha 4.79E-06 27.8m 11 Ef -18978.649937Ha -20.4675267Ha 1.98E-06 27.8m 12 Ef -18978.649937Ha -20.4675272Ha 8.98E-07 27.8m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16659Ha -4.533eV Energy of Lowest Unoccupied Molecular Orbital: -0.11468Ha -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 16.855321 21.212371 17.717719 -0.001055 -0.001208 0.000619 df S 14.886517 23.267783 21.290470 0.000908 0.000047 -0.000490 df Au 15.896465 18.512051 8.728168 0.000637 0.000973 -0.000293 df S 13.022191 18.332106 5.162318 -0.000288 -0.000737 0.000006 df Au 18.008547 24.328301 13.263416 0.000162 -0.000002 0.000075 df Au 21.466469 25.693251 17.012088 0.001292 0.002805 0.000947 df Au 14.333923 24.464607 9.468781 -0.002072 0.001567 -0.000858 df Au 14.548985 15.407723 13.189029 -0.000168 0.000202 -0.000106 df Au 11.640002 17.756105 16.912237 -0.003523 -0.000913 0.001178 df Au 16.395644 12.161761 9.488695 -0.001304 -0.002567 -0.000986 df Au 23.284155 22.417463 13.363992 0.000361 -0.000165 0.000049 df Au 27.855032 20.499680 14.659120 -0.002739 -0.000924 0.001342 df Au 22.298788 27.221839 11.870839 -0.001811 -0.002925 -0.001245 df Au 26.041234 20.092712 9.564156 0.003134 0.000593 -0.001321 df Au 13.608253 20.907225 13.226544 -0.000087 0.000025 -0.000072 df S 9.960467 15.486325 20.487539 -0.000232 -0.000180 -0.000056 df S 28.429586 18.445493 6.036890 -0.000051 0.000063 0.000044 df Au 24.080140 16.917753 13.300366 -0.000039 -0.000031 0.000020 df Au 21.832576 19.346174 17.789068 -0.000617 0.001266 0.000667 df S 24.648670 20.125002 21.301139 0.000629 -0.000776 -0.000205 df Au 20.128622 21.731360 8.809077 0.000902 -0.000896 -0.000411 df S 21.397176 24.304096 5.233735 -0.000518 0.000257 0.000045 df Au 23.487130 13.208780 16.994526 0.002080 -0.002514 0.000470 df S 21.223103 31.348210 10.294626 -0.000250 0.000249 -0.000265 df S 20.314823 28.413345 20.496042 -0.000065 0.000446 0.000091 df Au 19.763842 13.343361 13.308014 -0.000271 -0.000088 -0.000108 df S 26.314695 12.861776 20.568648 0.000523 -0.000207 0.000268 df Au 24.405609 11.752706 11.858295 -0.001959 0.002842 -0.000923 df S 28.512925 10.635428 10.267590 -0.000074 -0.000095 -0.000073 df S 31.616111 18.601588 16.348870 0.000085 0.000093 -0.000100 df Au 15.810603 10.343964 14.580251 0.001078 0.002451 0.001111 df S 12.293005 8.012960 16.287000 -0.000230 -0.000509 0.000392 df S 13.802670 11.005418 5.906887 0.000079 0.000122 0.000069 df S 14.637651 27.323961 5.915214 -0.000096 0.000480 -0.000235 df Au 17.712143 15.980424 17.736359 0.001044 0.000332 0.000850 df S 17.052912 13.112232 21.237232 -0.000580 0.000028 -0.000206 df Au 20.801100 16.459236 8.793812 -0.001603 -0.000385 -0.000592 df S 22.428631 14.134869 5.198570 0.001047 0.000276 0.000125 df Au 13.006780 25.820524 14.561997 0.001590 -0.001607 0.001271 df Au 9.920528 17.695553 11.753150 0.004186 0.000729 -0.001354 df S 6.913443 14.675477 10.131224 -0.000247 0.000158 0.000063 df S 12.738432 30.069163 16.157510 -0.000263 0.000273 -0.000075 df Au 11.096582 11.763570 18.348402 0.000371 0.000449 -0.000100 df Au 10.357701 12.786455 8.061783 0.000058 -0.000159 -0.000124 df Au 16.543889 29.249259 18.302519 0.000266 -0.000200 0.000100 df Au 17.871261 29.358122 8.173015 0.000339 -0.000392 0.000322 df Au 28.963305 15.709671 18.426126 -0.000360 0.000191 -0.000065 df Au 28.507604 14.555046 8.180604 0.000151 -0.000042 0.000044 df Au 21.226170 10.337034 7.175767 -0.000670 0.000047 0.000021 df S 19.951367 6.418835 8.850012 0.000640 -0.000101 -0.000164 df Au 20.838173 7.048391 13.165123 -0.000439 -0.000097 0.000182 df Au 19.422435 9.956343 19.181738 0.000149 -0.000233 -0.000197 df S 21.890557 6.659978 17.471540 0.000222 0.000129 0.000042 df Au 25.252607 25.204044 7.254419 0.000310 -0.000057 0.000054 df S 29.266165 26.083205 8.956822 -0.000569 0.000358 -0.000120 df Au 28.259859 26.428746 13.274369 0.000425 -0.000524 -0.000156 df Au 26.266165 23.740252 19.277143 -0.000483 0.000230 0.000008 df S 27.970172 27.490102 17.582142 -0.000093 0.000121 0.000049 df Au 10.311795 21.231263 7.164232 0.000452 0.000606 -0.000024 df S 7.514884 24.245516 8.875695 -0.000404 -0.000249 -0.000181 df Au 7.712707 23.160290 13.189542 0.000088 -0.000316 0.000006 df Au 10.951450 22.956565 19.238413 -0.000553 0.000864 0.000367 df S 6.880466 22.464130 17.510157 0.000173 -0.000330 -0.000006 df Au 18.880716 18.875088 13.257975 0.000049 0.000146 -0.000176 df C 5.076189 16.117391 7.563863 0.000235 0.000087 0.000015 df C 13.436555 7.569485 6.249860 0.000221 -0.000037 0.000057 df C 6.522088 15.787351 20.102963 -0.000043 0.000047 -0.000170 df C 13.409076 5.959137 18.853141 -0.000068 -0.000051 -0.000183 df C 5.039612 25.251468 18.455684 0.000259 0.000070 0.000134 df C 4.323217 23.258597 7.933161 0.000027 0.000297 0.000015 df C 14.637640 20.241268 2.750165 0.000029 -0.000311 0.000231 df C 14.739491 20.765896 23.697238 -0.000215 0.000150 0.000008 df C 10.342522 30.202398 18.665688 -0.000153 0.000141 -0.000104 df C 22.316169 31.205940 19.989958 0.000003 -0.000132 -0.000171 df C 23.407047 32.240352 7.746108 0.000269 -0.000168 0.000068 df C 11.824937 29.333230 6.242391 -0.000095 -0.000367 0.000036 df C 22.270646 21.974492 2.810469 -0.000064 0.000168 0.000212 df C 30.041603 29.337966 8.032583 0.000560 -0.000030 0.000465 df C 31.279340 27.618070 18.628833 0.000130 0.000053 0.000248 df C 22.535749 21.428461 23.732701 0.000411 0.000016 -0.000012 df C 32.868829 20.598494 18.899039 0.000038 0.000251 -0.000026 df C 27.773728 9.739541 20.160866 -0.000052 0.000239 -0.000004 df C 28.165533 8.304138 7.720588 0.000030 -0.000054 -0.000139 df C 31.592919 19.799599 6.496903 -0.000242 0.000047 0.000188 df C 19.995138 14.578281 2.759165 0.000142 0.000099 0.000177 df C 22.301274 4.079879 7.826673 -0.000122 0.000138 -0.000009 df C 20.337939 3.698247 18.412944 0.000019 0.000085 0.000093 df C 19.224491 14.300310 23.676386 -0.000062 0.000065 -0.000011 df H 4.274997 14.595457 6.404326 -0.000165 0.000006 0.000044 df H 6.253715 17.363020 6.398095 0.000012 -0.000050 -0.000051 df H 3.537460 17.196261 8.439483 -0.000005 -0.000032 0.000005 df H 13.088040 7.046651 8.222597 -0.000135 -0.000007 -0.000019 df H 15.197745 6.689422 5.602018 -0.000021 -0.000016 -0.000005 df H 11.848845 6.969386 5.058669 -0.000107 -0.000003 0.000077 df H 5.614074 14.380656 21.326876 0.000004 0.000043 0.000072 df H 5.962529 15.491481 18.131682 0.000032 0.000000 0.000036 df H 5.997259 17.704014 20.693464 -0.000010 -0.000008 0.000080 df H 14.087812 4.199181 17.991259 0.000029 0.000034 0.000019 df H 11.802846 5.546303 20.098564 -0.000005 0.000051 0.000063 df H 14.929909 6.864739 19.932232 -0.000002 0.000039 0.000052 df H 4.946043 25.285093 20.526606 -0.000061 -0.000035 0.000002 df H 3.133821 25.029133 17.667690 -0.000121 -0.000077 -0.000023 df H 5.894389 26.996597 17.753926 -0.000109 -0.000061 -0.000156 df H 3.897191 21.356010 8.613008 -0.000016 -0.000056 -0.000002 df H 4.221528 23.312444 5.863062 0.000035 -0.000272 -0.000005 df H 2.984088 24.617057 8.745369 -0.000006 -0.000088 0.000023 df H 13.300925 20.606335 1.206724 -0.000040 0.000106 0.000016 df H 16.228467 19.113703 2.047378 -0.000015 0.000016 -0.000037 df H 15.317421 22.032812 3.535795 -0.000072 0.000054 -0.000048 df H 16.649230 20.560407 24.476728 -0.000009 0.000003 0.000017 df H 14.103783 18.970441 22.885543 0.000158 -0.000019 -0.000021 df H 13.435986 21.377266 25.188744 -0.000001 -0.000014 -0.000042 df H 10.331673 28.459028 19.786748 -0.000014 -0.000029 -0.000013 df H 8.504016 30.479800 17.748179 0.000100 0.000035 0.000004 df H 10.759915 31.829601 19.881894 0.000082 -0.000071 0.000076 df H 22.320674 31.775692 17.999871 -0.000048 0.000001 0.000038 df H 24.242611 30.705983 20.570218 -0.000018 0.000039 0.000085 df H 21.588693 32.745028 21.174944 0.000070 -0.000018 0.000093 df H 22.477691 33.670858 6.566402 -0.000012 0.000040 -0.000027 df H 23.934343 30.599343 6.594908 -0.000123 0.000037 -0.000082 df H 25.088889 33.067771 8.633497 -0.000052 0.000064 -0.000017 df H 10.200078 28.239828 5.564071 0.000042 0.000023 0.000002 df H 12.103592 31.016600 5.063863 -0.000001 0.000074 -0.000009 df H 11.518053 29.880985 8.215489 0.000101 0.000170 -0.000024 df H 23.386607 22.935844 1.350817 -0.000018 0.000005 -0.000037 df H 20.504826 21.269193 1.983972 0.000003 0.000006 -0.000058 df H 23.364372 20.413246 3.619216 0.000032 0.000004 -0.000007 df H 30.166354 29.401453 5.963461 -0.000281 0.000090 -0.000063 df H 31.880009 29.805131 8.870230 -0.000016 -0.000062 -0.000073 df H 28.602731 30.667054 8.688032 -0.000164 -0.000027 -0.000252 df H 32.128388 29.322972 17.807182 0.000093 -0.000036 -0.000121 df H 32.326594 25.947255 18.014322 0.000009 -0.000010 -0.000049 df H 31.292929 27.744934 20.698237 0.000024 -0.000059 -0.000050 df H 21.397697 19.853940 24.456795 -0.000146 0.000048 -0.000085 df H 21.301478 22.896504 22.951796 -0.000067 -0.000027 0.000001 df H 23.701996 22.211226 25.258489 -0.000008 -0.000067 -0.000000 df H 34.071444 22.039564 18.016915 0.000069 -0.000113 0.000003 df H 34.018997 19.409947 20.150621 -0.000081 -0.000008 0.000083 df H 31.339771 21.493238 19.974837 -0.000011 -0.000062 0.000042 df H 28.281256 9.399439 18.182797 -0.000056 -0.000015 0.000013 df H 26.391103 8.322106 20.775489 0.000007 -0.000010 0.000074 df H 29.462454 9.660454 21.362071 -0.000011 -0.000007 0.000020 df H 27.926266 6.448094 8.613696 -0.000115 0.000015 0.000023 df H 29.903820 8.312265 6.590433 -0.000010 -0.000006 0.000053 df H 26.528915 8.732954 6.522856 0.000022 -0.000013 -0.000040 df H 31.529749 21.772969 5.865748 0.000103 -0.000010 -0.000091 df H 32.927452 18.718356 5.334244 0.000062 -0.000029 -0.000037 df H 32.157763 19.730675 8.487297 0.000032 -0.000065 -0.000014 df H 20.316838 13.182225 1.259775 -0.000044 -0.000047 0.000017 df H 20.237119 16.489427 1.994935 0.000049 -0.000027 -0.000075 df H 18.090339 14.350994 3.538553 -0.000007 -0.000021 -0.000021 df H 22.277841 4.014488 5.754770 0.000107 0.000060 -0.000017 df H 21.719736 2.244577 8.597239 0.000016 -0.000036 -0.000065 df H 24.193865 4.559371 8.499215 0.000017 -0.000045 0.000078 df H 20.467038 3.535402 20.476244 0.000018 -0.000060 -0.000018 df H 21.372917 2.142049 17.514507 -0.000048 -0.000012 -0.000084 df H 18.359850 3.665243 17.818002 -0.000003 -0.000037 -0.000081 df H 21.064165 14.799619 22.868046 -0.000033 0.000033 -0.000022 df H 19.456841 12.826052 25.115247 0.000003 -0.000029 -0.000003 df H 18.333332 15.969584 24.523535 -0.000011 -0.000094 0.000007 df binding energy -20.8663998Ha -567.80387eV -13094.125kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.4097640Ha Electrostatic = -1.7353943Ha Exchange-correlation = 7.3717089Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3988726Ha ===================== Total DFT-D energy = -18979.0488099Ha Total Energy Binding E Time Iter Ef -18979.048810Ha -20.8663998Ha 28.0m 14 Df binding energy extrapolated to T=0K -20.8663998 Ha -567.80387 eV Evaluating last optimization step: Predicted energy change = -0.290E-04 Ha Actual energy change = -0.406E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.919452 11.225103 9.375813 2 S 7.877606 12.312780 11.266431 3 Au 8.412047 9.796156 4.618747 4 S 6.891047 9.700933 2.731781 5 Au 9.529713 12.873983 7.018697 6 Au 11.359566 13.596283 9.002409 7 Au 7.585186 12.946113 5.010663 8 Au 7.698991 8.153416 6.979334 9 Au 6.159624 9.396126 8.949570 10 Au 8.676201 6.435727 5.021201 11 Au 12.321444 11.862810 7.071920 12 Au 14.740248 10.847964 7.757272 13 Au 11.800010 14.405177 6.281777 14 Au 13.780427 10.632605 5.061133 15 Au 7.201178 11.063627 6.999185 16 S 5.270852 8.195010 10.841539 17 S 15.044289 9.760935 3.194585 18 Au 12.742661 8.952490 7.038250 19 Au 11.553302 10.237555 9.413569 20 S 13.043515 10.649692 11.272077 21 Au 10.651608 11.499741 4.661563 22 S 11.322898 12.861174 2.769573 23 Au 12.428854 6.989785 8.993116 24 S 11.230782 16.588758 5.447681 25 S 10.750141 15.035694 10.846038 26 Au 10.458575 7.061002 7.042298 27 S 13.925137 6.806159 10.884460 28 Au 12.914892 6.219264 6.275140 29 S 15.088390 5.628026 5.433374 30 S 16.730525 9.843537 8.651450 31 Au 8.366611 5.473790 7.715536 32 S 6.505178 4.240276 8.618709 33 S 7.304058 5.823817 3.125790 34 S 7.745912 14.459218 3.130197 35 Au 9.372863 8.456476 9.385677 36 S 9.024013 6.938694 11.238259 37 Au 11.007468 8.709852 4.653485 38 S 11.868720 7.479851 2.750965 39 Au 6.882892 13.663633 7.705877 40 Au 5.249717 9.364083 6.219499 41 S 3.658436 7.765928 5.361213 42 S 6.740888 15.911916 8.550186 43 Au 5.872058 6.225013 9.709556 44 Au 5.481059 6.766301 4.266112 45 Au 8.754649 15.478042 9.685276 46 Au 9.457064 15.535649 4.324974 47 Au 15.326721 8.313200 9.750686 48 Au 15.085574 7.702198 4.328989 49 Au 11.232405 5.470123 3.797252 50 S 10.557809 3.396701 4.683225 51 Au 11.027086 3.729848 6.966683 52 Au 10.277910 5.268670 10.150539 53 S 11.583984 3.524309 9.245541 54 Au 13.363104 13.337405 3.838873 55 S 15.486988 13.802638 4.739746 56 Au 14.954473 13.985490 7.024494 57 Au 13.899456 12.562800 10.201025 58 S 14.801177 14.547135 9.304069 59 Au 5.456767 11.235101 3.791149 60 S 3.976705 12.830174 4.696815 61 Au 4.081389 12.255898 6.979605 62 Au 5.795258 12.148091 10.180530 63 S 3.640986 11.887505 9.265976 64 Au 9.991245 9.988267 7.015818 65 C 2.686203 8.528956 4.002624 66 C 7.110319 4.005599 3.307283 67 C 3.451340 8.354307 10.638030 68 C 7.095777 3.153440 9.976653 69 C 2.666848 13.362501 9.766328 70 C 2.287748 12.307919 4.198048 71 C 7.745906 10.711218 1.455324 72 C 7.799803 10.988839 12.540038 73 C 5.473027 15.982421 9.877457 74 C 11.809208 16.513472 10.578230 75 C 12.386476 17.060860 4.099064 76 C 6.257487 15.522477 3.303331 77 C 11.785118 11.628400 1.487236 78 C 15.897332 15.524983 4.250660 79 C 16.552314 14.614853 9.857954 80 C 11.925405 11.339453 12.558805 81 C 17.393435 10.900253 10.000941 82 C 14.697224 5.153943 10.668671 83 C 14.904558 4.394360 4.085559 84 C 16.718253 10.477497 3.438013 85 C 10.580971 7.714494 1.460087 86 C 11.801326 2.158979 4.141697 87 C 10.762374 1.957028 9.743710 88 C 10.173163 7.567398 12.529004 89 H 2.262231 7.723583 3.389023 90 H 3.309324 9.188114 3.385726 91 H 1.871943 9.099869 4.465982 92 H 6.925893 3.728927 4.351211 93 H 8.042300 3.539890 2.964460 94 H 6.270139 3.688040 2.676933 95 H 2.970840 7.609915 11.285696 96 H 3.155235 8.197738 9.594873 97 H 3.173613 9.368561 10.950509 98 H 7.454949 2.222111 9.520564 99 H 6.245797 2.934977 10.635702 100 H 7.900568 3.632663 10.547683 101 H 2.617333 13.380295 10.862212 102 H 1.658347 13.244847 9.349339 103 H 3.119177 14.285984 9.394973 104 H 2.062304 11.301114 4.557808 105 H 2.233936 12.336414 3.102599 106 H 1.579111 13.026786 4.627850 107 H 7.038547 10.904403 0.638571 108 H 8.587735 10.114536 1.083426 109 H 8.105630 11.659262 1.871062 110 H 8.810393 10.880099 12.952527 111 H 7.463400 10.038725 12.110508 112 H 7.110017 11.312362 13.329309 113 H 5.467286 15.059869 10.470696 114 H 4.500132 16.129215 9.391932 115 H 5.693902 16.843499 10.521045 116 H 11.811592 16.814972 9.525121 117 H 12.828637 16.248906 10.885291 118 H 11.424244 17.327922 11.205298 119 H 11.894682 17.817851 3.474790 120 H 12.665509 16.192475 3.489875 121 H 13.276468 17.498711 4.568650 122 H 5.397649 14.943874 2.944380 123 H 6.404945 16.413278 2.679681 124 H 6.095091 15.812336 4.347449 125 H 12.375659 12.137126 0.714822 126 H 10.850687 11.255172 1.049873 127 H 12.363893 10.802225 1.915207 128 H 15.963347 15.558579 3.155728 129 H 16.870174 15.772196 4.693924 130 H 15.135914 16.228306 4.597509 131 H 17.001611 15.517048 9.423155 132 H 17.106497 13.730696 9.532769 133 H 16.559505 14.681987 10.953036 134 H 11.323174 10.506253 12.941979 135 H 11.272257 12.116308 12.145567 136 H 12.542556 11.753675 13.366217 137 H 18.029832 11.662835 9.534141 138 H 18.002078 10.271302 10.663249 139 H 16.584293 11.373732 10.570229 140 H 14.965796 4.973969 9.621922 141 H 13.965570 4.403869 10.993915 142 H 15.590859 5.112092 11.304321 143 H 14.777943 3.412184 4.558172 144 H 15.824420 4.398661 3.487507 145 H 14.038497 4.621280 3.451747 146 H 16.684825 11.521759 3.104020 147 H 17.424457 9.905327 2.822760 148 H 17.017155 10.441023 4.491284 149 H 10.751208 6.975733 0.666644 150 H 10.709022 8.725829 1.055674 151 H 9.572995 7.594219 1.872522 152 H 11.788926 2.124376 3.045293 153 H 11.493589 1.187779 4.549463 154 H 12.802842 2.412715 4.497591 155 H 10.830690 1.870854 10.835562 156 H 11.310061 1.133524 9.268278 157 H 9.715614 1.939563 9.428881 158 H 11.146676 7.831621 12.101249 159 H 10.296117 6.787255 13.290416 160 H 9.701582 8.450740 12.977296 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.224E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.213273 Norm of Displacement of Cartesian Coordinates: 0.111937 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 65 -18979.0488099 -0.0000406 0.000362 0.022712 Step 65 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.405771E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.362092E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.227123E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.649788Ha -20.4673778Ha 1.51E-02 28.0m 1 Ef -18978.642577Ha -20.4601667Ha 1.18E-02 28.0m 2 Ef -18978.650679Ha -20.4682692Ha 2.43E-03 28.1m 3 Ef -18978.650056Ha -20.4676460Ha 1.17E-03 28.1m 4 Ef -18978.649969Ha -20.4675585Ha 8.21E-04 28.1m 5 Ef -18978.649933Ha -20.4675228Ha 5.60E-04 28.1m 6 Ef -18978.649933Ha -20.4675227Ha 9.04E-05 28.1m 7 Ef -18978.649953Ha -20.4675430Ha 3.83E-05 28.2m 8 Ef -18978.649957Ha -20.4675470Ha 1.78E-05 28.2m 9 Ef -18978.649958Ha -20.4675483Ha 1.08E-05 28.2m 10 Ef -18978.649960Ha -20.4675496Ha 5.39E-06 28.2m 11 Ef -18978.649961Ha -20.4675507Ha 2.06E-06 28.2m 12 Ef -18978.649961Ha -20.4675512Ha 9.05E-07 28.3m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16664Ha -4.534eV Energy of Lowest Unoccupied Molecular Orbital: -0.11471Ha -3.122eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.857950 21.213809 17.719738 -0.001002 -0.001129 0.000599 df S 14.884013 23.270383 21.290716 0.000799 0.000101 -0.000458 df Au 15.895434 18.509627 8.726936 0.000601 0.000944 -0.000290 df S 13.019760 18.336169 5.161722 -0.000306 -0.000797 0.000061 df Au 18.007467 24.326007 13.263514 0.000169 -0.000068 0.000084 df Au 21.460447 25.694943 17.014615 0.001304 0.002705 0.000848 df Au 14.333440 24.464829 9.467211 -0.002110 0.001534 -0.000899 df Au 14.546290 15.409208 13.186838 -0.000133 0.000235 -0.000135 df Au 11.637686 17.758147 16.910824 -0.003532 -0.000796 0.001061 df Au 16.395230 12.162919 9.488518 -0.001221 -0.002566 -0.000918 df Au 23.280224 22.417366 13.370478 0.000354 -0.000145 0.000125 df Au 27.850946 20.498325 14.662540 -0.002796 -0.000988 0.001340 df Au 22.297315 27.221551 11.874603 -0.001860 -0.002920 -0.001202 df Au 26.037366 20.094445 9.569322 0.003046 0.000621 -0.001140 df Au 13.608698 20.908589 13.225811 -0.000071 0.000021 -0.000130 df S 9.966750 15.486989 20.492412 -0.000208 -0.000308 0.000086 df S 28.424032 18.445458 6.038700 -0.000136 -0.000070 -0.000052 df Au 24.077589 16.916613 13.302283 -0.000081 0.000084 0.000020 df Au 21.831819 19.336514 17.790706 -0.000544 0.001216 0.000617 df S 24.649702 20.126232 21.298996 0.000830 -0.000781 -0.000400 df Au 20.125358 21.732305 8.810797 0.000847 -0.000886 -0.000394 df S 21.396262 24.304955 5.235600 -0.000489 0.000278 -0.000047 df Au 23.487283 13.205399 16.995794 0.002041 -0.002627 0.000427 df S 21.224752 31.347426 10.295871 -0.000155 0.000220 -0.000197 df S 20.312675 28.411269 20.504647 -0.000175 0.000373 0.000153 df Au 19.762988 13.341960 13.309863 -0.000205 -0.000160 -0.000091 df S 26.311535 12.865251 20.574601 0.000457 -0.000221 0.000416 df Au 24.402912 11.749665 11.861208 -0.001988 0.002823 -0.000868 df S 28.508230 10.635157 10.265974 -0.000117 0.000103 0.000001 df S 31.613800 18.603491 16.351019 0.000076 0.000188 -0.000157 df Au 15.808729 10.344773 14.579041 0.001041 0.002432 0.001095 df S 12.293340 8.014677 16.288114 -0.000199 -0.000425 0.000327 df S 13.803128 11.012028 5.901394 -0.000005 0.000262 -0.000026 df S 14.639897 27.321028 5.911708 -0.000200 0.000252 -0.000332 df Au 17.703973 15.978064 17.736993 0.001004 0.000247 0.000906 df S 17.056806 13.106638 21.237310 -0.000571 0.000036 -0.000210 df Au 20.802424 16.460567 8.794764 -0.001542 -0.000338 -0.000549 df S 22.428020 14.131072 5.200847 0.001114 0.000225 0.000173 df Au 13.008105 25.822330 14.560222 0.001636 -0.001590 0.001258 df Au 9.918031 17.701189 11.752232 0.004196 0.000749 -0.001299 df S 6.914129 14.681819 10.123069 -0.000134 0.000126 0.000084 df S 12.741422 30.069027 16.159029 -0.000253 0.000243 -0.000081 df Au 11.098313 11.765390 18.349743 0.000391 0.000447 -0.000115 df Au 10.358154 12.790610 8.056481 0.000034 -0.000203 -0.000150 df Au 16.544365 29.247916 18.308274 0.000354 -0.000206 0.000138 df Au 17.874222 29.356827 8.170755 0.000355 -0.000324 0.000362 df Au 28.960712 15.712283 18.429818 -0.000321 0.000226 -0.000082 df Au 28.502501 14.554145 8.179535 0.000180 -0.000101 -0.000002 df Au 21.219592 10.334803 7.177172 -0.000735 0.000013 0.000037 df S 19.945729 6.416209 8.850679 0.000653 -0.000059 -0.000045 df Au 20.838786 7.044404 13.163735 -0.000469 -0.000067 0.000202 df Au 19.428423 9.952876 19.180717 0.000201 -0.000224 -0.000163 df S 21.896015 6.656893 17.467922 0.000227 0.000128 -0.000086 df Au 25.249894 25.208298 7.260129 0.000236 0.000166 0.000199 df S 29.269737 26.077472 8.953953 -0.000420 0.000200 -0.000173 df Au 28.265890 26.429208 13.271937 0.000476 -0.000467 -0.000219 df Au 26.260818 23.742162 19.272941 -0.000585 0.000176 0.000061 df S 27.968713 27.491477 17.579284 -0.000142 0.000141 0.000103 df Au 10.311634 21.238985 7.161931 0.000493 0.000639 -0.000039 df S 7.511811 24.252996 8.871297 -0.000353 -0.000130 -0.000113 df Au 7.707252 23.163131 13.183532 0.000020 -0.000343 -0.000024 df Au 10.951397 22.960271 19.233962 -0.000582 0.001008 0.000326 df S 6.882785 22.458856 17.503701 0.000292 -0.000429 -0.000021 df Au 18.879261 18.873427 13.258959 0.000112 0.000176 -0.000189 df C 5.080255 16.119856 7.550241 0.000088 -0.000004 -0.000049 df C 13.436663 7.575110 6.240376 -0.000004 -0.000089 0.000110 df C 6.527173 15.788629 20.117989 -0.000066 0.000145 -0.000035 df C 13.411266 5.962980 18.855517 -0.000021 -0.000037 -0.000191 df C 5.034252 25.238943 18.457609 0.000010 -0.000021 0.000154 df C 4.321872 23.261685 7.925505 0.000067 -0.000076 -0.000027 df C 14.639008 20.243342 2.750016 -0.000073 -0.000230 0.000174 df C 14.736411 20.766502 23.695829 -0.000058 0.000112 -0.000028 df C 10.343764 30.202979 18.665422 -0.000106 0.000106 -0.000080 df C 22.312581 31.205756 19.998626 0.000059 -0.000058 -0.000049 df C 23.411345 32.240785 7.749575 0.000226 0.000005 -0.000017 df C 11.830110 29.335598 6.236580 -0.000048 -0.000172 0.000013 df C 22.271787 21.971220 2.816655 -0.000136 0.000063 0.000224 df C 30.049162 29.331235 8.029167 0.000212 -0.000062 0.000223 df C 31.275585 27.614903 18.634816 0.000188 -0.000063 0.000214 df C 22.536774 21.430947 23.731631 0.000153 -0.000004 0.000017 df C 32.866712 20.598450 18.902578 -0.000024 0.000191 0.000034 df C 27.773294 9.744188 20.168885 -0.000078 0.000331 0.000099 df C 28.157959 8.306530 7.716068 -0.000001 -0.000087 -0.000155 df C 31.590730 19.794843 6.497359 -0.000006 -0.000025 0.000154 df C 19.996902 14.577636 2.758689 0.000181 0.000101 -0.000050 df C 22.293566 4.078989 7.817187 -0.000028 0.000103 -0.000137 df C 20.345176 3.695193 18.413510 0.000033 -0.000057 -0.000001 df C 19.228897 14.298889 23.673526 -0.000054 -0.000004 -0.000107 df H 4.285886 14.594914 6.390235 -0.000097 -0.000007 0.000064 df H 6.259128 17.366418 6.386626 0.000020 -0.000009 -0.000060 df H 3.537969 17.198110 8.420502 0.000012 0.000038 -0.000012 df H 13.088701 7.050162 8.212635 -0.000049 -0.000014 0.000003 df H 15.198710 6.696276 5.592690 0.000012 -0.000042 -0.000005 df H 11.850648 6.975503 5.046860 -0.000040 -0.000015 0.000023 df H 5.621934 14.379254 21.340835 -0.000011 -0.000013 -0.000009 df H 5.962147 15.495492 18.147763 -0.000002 -0.000040 0.000027 df H 6.004065 17.704397 20.712382 0.000010 -0.000017 0.000044 df H 14.095343 4.204646 17.994492 0.000031 0.000019 0.000033 df H 11.804098 5.546097 20.098574 -0.000009 0.000049 0.000084 df H 14.928205 6.871762 19.937351 -0.000029 0.000049 0.000083 df H 4.937623 25.262381 20.528532 0.000033 0.000014 -0.000001 df H 3.131022 25.018546 17.663349 -0.000054 -0.000032 -0.000066 df H 5.888999 26.989036 17.767626 -0.000062 -0.000012 -0.000113 df H 3.895529 21.360327 8.608186 -0.000040 0.000005 0.000076 df H 4.221799 23.316012 5.855386 -0.000010 -0.000108 0.000004 df H 2.981332 24.621382 8.733869 -0.000029 -0.000015 -0.000043 df H 13.303625 20.612647 1.206514 -0.000011 0.000089 -0.000006 df H 16.227325 19.112341 2.046772 0.000010 0.000010 -0.000038 df H 15.324145 22.032167 3.537388 -0.000007 0.000039 -0.000022 df H 16.646597 20.557970 24.473456 0.000012 -0.000001 0.000029 df H 14.096501 18.972468 22.884076 0.000070 -0.000025 0.000012 df H 13.434562 21.378390 25.188792 -0.000058 -0.000024 -0.000029 df H 10.335568 28.462352 19.790688 -0.000006 -0.000008 -0.000007 df H 8.504696 30.475461 17.747093 0.000042 0.000048 0.000009 df H 10.758251 31.833949 19.877510 0.000092 -0.000060 0.000050 df H 22.315100 31.776189 18.008623 -0.000058 0.000035 0.000017 df H 24.239910 30.706386 20.576412 -0.000007 0.000005 0.000023 df H 21.584006 32.744316 21.183574 0.000016 0.000008 0.000030 df H 22.482408 33.669992 6.568212 -0.000017 -0.000005 -0.000025 df H 23.941222 30.599329 6.600090 -0.000085 0.000015 -0.000051 df H 25.092024 33.068354 8.639064 -0.000028 0.000016 -0.000010 df H 10.203474 28.243400 5.560252 0.000017 -0.000010 0.000031 df H 12.111166 31.016743 5.055702 -0.000004 0.000050 -0.000016 df H 11.523842 29.885485 8.209188 0.000068 0.000134 -0.000013 df H 23.391824 22.929710 1.358236 0.000008 0.000006 -0.000021 df H 20.506434 21.267440 1.988059 0.000006 0.000019 -0.000051 df H 23.362309 20.409779 3.629054 0.000028 0.000010 -0.000032 df H 30.184702 29.393392 5.960720 -0.000112 0.000054 -0.000037 df H 31.884579 29.797836 8.874195 -0.000006 -0.000028 -0.000015 df H 28.610569 30.662526 8.680870 -0.000071 0.000021 -0.000109 df H 32.130002 29.317692 17.814349 0.000103 -0.000019 -0.000084 df H 32.321973 25.941514 18.026210 0.000023 -0.000008 -0.000046 df H 31.281797 27.745213 20.704070 -0.000007 -0.000018 -0.000058 df H 21.406293 19.855087 24.464454 -0.000076 0.000020 -0.000057 df H 21.297693 22.893752 22.948555 0.000003 0.000066 0.000023 df H 23.704780 22.223567 25.251145 0.000006 -0.000027 0.000016 df H 34.067822 22.041331 18.021173 0.000072 -0.000088 0.000006 df H 34.019278 19.409193 20.151442 -0.000028 -0.000024 0.000065 df H 31.338025 21.491474 19.980263 -0.000008 -0.000036 0.000021 df H 28.284758 9.404661 18.191611 -0.000033 -0.000048 -0.000004 df H 26.390384 8.325279 20.779326 0.000007 -0.000021 -0.000001 df H 29.460185 9.665088 21.372637 0.000002 -0.000021 -0.000022 df H 27.920235 6.448422 8.605512 -0.000089 -0.000038 -0.000028 df H 29.894947 8.316762 6.583891 -0.000001 -0.000019 0.000059 df H 26.519923 8.738275 6.521211 0.000003 0.000027 -0.000038 df H 31.530491 21.767963 5.864785 0.000091 0.000036 -0.000068 df H 32.922827 18.709731 5.335879 0.000017 -0.000022 -0.000019 df H 32.154484 19.727368 8.488116 0.000003 -0.000022 -0.000002 df H 20.320234 13.183192 1.258329 -0.000063 -0.000059 0.000067 df H 20.238720 16.490257 1.998477 0.000017 -0.000015 -0.000011 df H 18.091470 14.348985 3.536491 -0.000042 -0.000017 0.000001 df H 22.258201 4.012731 5.745553 0.000070 0.000075 0.000002 df H 21.718229 2.243498 8.592027 0.000024 -0.000039 -0.000054 df H 24.188954 4.561412 8.479550 0.000006 -0.000046 0.000102 df H 20.478870 3.533685 20.476674 0.000011 -0.000048 -0.000005 df H 21.378394 2.138890 17.513621 -0.000025 0.000040 -0.000053 df H 18.365407 3.663271 17.823951 -0.000040 0.000019 -0.000014 df H 21.065209 14.806362 22.862705 -0.000028 0.000062 -0.000008 df H 19.469370 12.823865 25.110391 0.000005 -0.000040 0.000021 df H 18.333714 15.964387 24.524429 -0.000018 -0.000052 0.000035 df binding energy -20.8664341Ha -567.80480eV -13094.147kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.4074126Ha Electrostatic = -1.7371732Ha Exchange-correlation = 7.3711123Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3988830Ha ===================== Total DFT-D energy = -18979.0488442Ha Total Energy Binding E Time Iter Ef -18979.048844Ha -20.8664341Ha 28.4m 14 Df binding energy extrapolated to T=0K -20.8664341 Ha -567.80480 eV Evaluating last optimization step: Predicted energy change = -0.224E-04 Ha Actual energy change = -0.343E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.920843 11.225864 9.376882 2 S 7.876281 12.314156 11.266562 3 Au 8.411501 9.794873 4.618096 4 S 6.889760 9.703083 2.731466 5 Au 9.529141 12.872769 7.018749 6 Au 11.356380 13.597178 9.003746 7 Au 7.584930 12.946230 5.009832 8 Au 7.697565 8.154202 6.978174 9 Au 6.158398 9.397207 8.948823 10 Au 8.675982 6.436339 5.021108 11 Au 12.319364 11.862759 7.075352 12 Au 14.738086 10.847246 7.759082 13 Au 11.799231 14.405024 6.283769 14 Au 13.778381 10.633523 5.063867 15 Au 7.201413 11.064349 6.998798 16 S 5.274177 8.195362 10.844117 17 S 15.041350 9.760916 3.195543 18 Au 12.741311 8.951886 7.039265 19 Au 11.552901 10.232442 9.414436 20 S 13.044060 10.650343 11.270943 21 Au 10.649881 11.500241 4.662473 22 S 11.322414 12.861628 2.770560 23 Au 12.428935 6.987996 8.993787 24 S 11.231655 16.588344 5.448340 25 S 10.749005 15.034596 10.850592 26 Au 10.458123 7.060261 7.043276 27 S 13.923464 6.807997 10.887610 28 Au 12.913465 6.217655 6.276681 29 S 15.085906 5.627883 5.432519 30 S 16.729303 9.844544 8.652587 31 Au 8.365619 5.474218 7.714896 32 S 6.505356 4.241185 8.619299 33 S 7.304301 5.827314 3.122883 34 S 7.747100 14.457665 3.128341 35 Au 9.368539 8.455227 9.386012 36 S 9.026073 6.935734 11.238300 37 Au 11.008168 8.710557 4.653988 38 S 11.868397 7.477841 2.752170 39 Au 6.883593 13.664589 7.704937 40 Au 5.248396 9.367066 6.219014 41 S 3.658799 7.769284 5.356898 42 S 6.742470 15.911844 8.550990 43 Au 5.872974 6.225976 9.710266 44 Au 5.481299 6.768500 4.263306 45 Au 8.754901 15.477330 9.688321 46 Au 9.458631 15.534964 4.323777 47 Au 15.325349 8.314582 9.752640 48 Au 15.082874 7.701722 4.328423 49 Au 11.228924 5.468942 3.797996 50 S 10.554825 3.395312 4.683578 51 Au 11.027411 3.727738 6.965948 52 Au 10.281079 5.266835 10.149999 53 S 11.586872 3.522676 9.243626 54 Au 13.361668 13.339657 3.841895 55 S 15.488878 13.799604 4.738228 56 Au 14.957665 13.985735 7.023207 57 Au 13.896627 12.563811 10.198801 58 S 14.800406 14.547863 9.302557 59 Au 5.456682 11.239187 3.789931 60 S 3.975079 12.834133 4.694488 61 Au 4.078502 12.257401 6.976425 62 Au 5.795230 12.150052 10.178174 63 S 3.642213 11.884715 9.262560 64 Au 9.990475 9.987387 7.016339 65 C 2.688355 8.530260 3.995415 66 C 7.110376 4.008576 3.302265 67 C 3.454031 8.354983 10.645981 68 C 7.096936 3.155473 9.977910 69 C 2.664011 13.355874 9.767346 70 C 2.287036 12.309553 4.193997 71 C 7.746629 10.712315 1.455246 72 C 7.798173 10.989160 12.539293 73 C 5.473684 15.982728 9.877316 74 C 11.807310 16.513375 10.582817 75 C 12.388750 17.061089 4.100898 76 C 6.260225 15.523730 3.300256 77 C 11.785722 11.626669 1.490509 78 C 15.901332 15.521421 4.248852 79 C 16.550327 14.613177 9.861120 80 C 11.925947 11.340769 12.558238 81 C 17.392315 10.900231 10.002814 82 C 14.696994 5.156402 10.672915 83 C 14.900550 4.395627 4.083167 84 C 16.717095 10.474980 3.438254 85 C 10.581905 7.714153 1.459835 86 C 11.797247 2.158508 4.136677 87 C 10.766203 1.955412 9.744010 88 C 10.175494 7.566646 12.527490 89 H 2.267993 7.723296 3.381567 90 H 3.312188 9.189913 3.379657 91 H 1.872212 9.100848 4.455938 92 H 6.926242 3.730785 4.345939 93 H 8.042811 3.543517 2.959524 94 H 6.271093 3.691277 2.670683 95 H 2.974999 7.609173 11.293084 96 H 3.155033 8.199862 9.603382 97 H 3.177214 9.368763 10.960521 98 H 7.458934 2.225003 9.522275 99 H 6.246460 2.934868 10.635707 100 H 7.899666 3.636380 10.550392 101 H 2.612877 13.368276 10.863231 102 H 1.656865 13.239244 9.347042 103 H 3.116324 14.281983 9.402223 104 H 2.061425 11.303398 4.555256 105 H 2.234080 12.338302 3.098537 106 H 1.577653 13.029074 4.621764 107 H 7.039975 10.907743 0.638460 108 H 8.587131 10.113815 1.083105 109 H 8.109188 11.658921 1.871905 110 H 8.809000 10.878809 12.950795 111 H 7.459547 10.039798 12.109732 112 H 7.109264 11.312957 13.329335 113 H 5.469347 15.061628 10.472781 114 H 4.500491 16.126919 9.391357 115 H 5.693021 16.845800 10.518725 116 H 11.808642 16.815235 9.529753 117 H 12.827208 16.249120 10.888568 118 H 11.421764 17.327546 11.209865 119 H 11.897178 17.817392 3.475748 120 H 12.669149 16.192468 3.492617 121 H 13.278127 17.499019 4.571596 122 H 5.399446 14.945764 2.942359 123 H 6.408953 16.413354 2.675362 124 H 6.098154 15.814718 4.344115 125 H 12.378420 12.133880 0.718747 126 H 10.851537 11.254244 1.052036 127 H 12.362802 10.800390 1.920413 128 H 15.973056 15.554313 3.154277 129 H 16.872592 15.768336 4.696022 130 H 15.140061 16.225910 4.593719 131 H 17.002465 15.514254 9.426948 132 H 17.104051 13.727658 9.539060 133 H 16.553614 14.682134 10.956122 134 H 11.327723 10.506860 12.946032 135 H 11.270254 12.114852 12.143852 136 H 12.544029 11.760205 13.362331 137 H 18.027915 11.663770 9.536394 138 H 18.002227 10.270902 10.663684 139 H 16.583369 11.372798 10.573100 140 H 14.967649 4.976733 9.626586 141 H 13.965190 4.405548 10.995946 142 H 15.589658 5.114544 11.309912 143 H 14.774752 3.412358 4.553841 144 H 15.819725 4.401041 3.484045 145 H 14.033739 4.624096 3.450876 146 H 16.685217 11.519110 3.103511 147 H 17.422010 9.900764 2.823625 148 H 17.015420 10.439274 4.491718 149 H 10.753004 6.976245 0.665879 150 H 10.709869 8.726268 1.057549 151 H 9.573593 7.593156 1.871430 152 H 11.778533 2.123446 3.040416 153 H 11.492792 1.187208 4.546705 154 H 12.800243 2.413795 4.487184 155 H 10.836951 1.869946 10.835789 156 H 11.312959 1.131852 9.267809 157 H 9.718555 1.938520 9.432029 158 H 11.147228 7.835189 12.098422 159 H 10.302747 6.786097 13.287847 160 H 9.701784 8.447990 12.977769 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.206E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.138597 Norm of Displacement of Cartesian Coordinates: 0.123107 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 66 -18979.0488442 -0.0000343 0.000300 0.033430 Step 66 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.342976E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.300333E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.334303E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.649698Ha -20.4672876Ha 1.51E-02 28.4m 1 Ef -18978.642577Ha -20.4601670Ha 1.18E-02 28.5m 2 Ef -18978.650660Ha -20.4682498Ha 2.42E-03 28.5m 3 Ef -18978.650048Ha -20.4676378Ha 1.16E-03 28.5m 4 Ef -18978.649961Ha -20.4675513Ha 8.16E-04 28.5m 5 Ef -18978.649927Ha -20.4675170Ha 5.59E-04 28.5m 6 Ef -18978.649928Ha -20.4675177Ha 9.04E-05 28.6m 7 Ef -18978.649948Ha -20.4675382Ha 3.83E-05 28.6m 8 Ef -18978.649952Ha -20.4675422Ha 1.77E-05 28.6m 9 Ef -18978.649954Ha -20.4675435Ha 1.08E-05 28.6m 10 Ef -18978.649955Ha -20.4675449Ha 5.09E-06 28.6m 11 Ef -18978.649956Ha -20.4675459Ha 2.03E-06 28.7m 12 Ef -18978.649956Ha -20.4675464Ha 9.00E-07 28.7m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16661Ha -4.534eV Energy of Lowest Unoccupied Molecular Orbital: -0.11469Ha -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 16.860590 21.214911 17.722087 -0.000928 -0.001103 0.000544 df S 14.880378 23.274061 21.290489 0.000707 0.000213 -0.000450 df Au 15.894607 18.509119 8.726443 0.000566 0.000930 -0.000283 df S 13.018749 18.339821 5.161077 -0.000333 -0.000853 0.000138 df Au 18.007230 24.324453 13.263795 0.000192 -0.000105 0.000091 df Au 21.455777 25.696875 17.016871 0.001309 0.002660 0.000720 df Au 14.332790 24.463243 9.466868 -0.002155 0.001510 -0.000932 df Au 14.545301 15.410382 13.185584 -0.000105 0.000260 -0.000151 df Au 11.637865 17.758370 16.911512 -0.003545 -0.000728 0.000995 df Au 16.396282 12.165248 9.488308 -0.001144 -0.002556 -0.000869 df Au 23.276567 22.417746 13.376188 0.000301 -0.000072 0.000176 df Au 27.846885 20.498525 14.666586 -0.002904 -0.001011 0.001357 df Au 22.296870 27.221020 11.879279 -0.001930 -0.002978 -0.001072 df Au 26.033591 20.096908 9.573549 0.002978 0.000674 -0.001030 df Au 13.610134 20.908633 13.226593 -0.000024 0.000032 -0.000188 df S 9.971439 15.482853 20.494507 -0.000204 -0.000370 0.000167 df S 28.419165 18.445052 6.041408 -0.000150 -0.000149 -0.000080 df Au 24.076183 16.916486 13.304118 -0.000119 0.000160 0.000023 df Au 21.831670 19.330494 17.792138 -0.000525 0.001201 0.000557 df S 24.651201 20.127236 21.297847 0.001012 -0.000790 -0.000576 df Au 20.123726 21.733340 8.813134 0.000805 -0.000888 -0.000355 df S 21.395423 24.306128 5.237864 -0.000607 0.000359 -0.000017 df Au 23.487228 13.204510 16.998068 0.002045 -0.002703 0.000450 df S 21.227060 31.346614 10.299883 -0.000018 0.000206 -0.000154 df S 20.311066 28.411903 20.509437 -0.000259 0.000244 0.000187 df Au 19.763557 13.341792 13.311383 -0.000146 -0.000233 -0.000088 df S 26.311494 12.868841 20.576959 0.000352 -0.000151 0.000473 df Au 24.401453 11.749149 11.863949 -0.002060 0.002862 -0.000832 df S 28.506412 10.635681 10.268594 -0.000112 0.000199 -0.000008 df S 31.613815 18.604549 16.348213 0.000125 0.000238 -0.000163 df Au 15.809814 10.346817 14.579075 0.001042 0.002469 0.001144 df S 12.292825 8.015593 16.279709 -0.000208 -0.000329 0.000201 df S 13.802851 11.018864 5.898482 -0.000108 0.000284 -0.000061 df S 14.642049 27.319086 5.912037 -0.000239 0.000045 -0.000375 df Au 17.699258 15.976347 17.737122 0.000986 0.000187 0.000895 df S 17.057558 13.103039 21.237225 -0.000570 0.000014 -0.000266 df Au 20.802836 16.461892 8.796192 -0.001528 -0.000292 -0.000510 df S 22.427092 14.128242 5.203386 0.001216 0.000155 0.000268 df Au 13.010388 25.822251 14.559610 0.001691 -0.001561 0.001283 df Au 9.916885 17.704307 11.754207 0.004222 0.000739 -0.001243 df S 6.914742 14.684969 10.121604 -0.000013 0.000035 0.000039 df S 12.745534 30.068665 16.155668 -0.000127 0.000194 -0.000124 df Au 11.098913 11.764291 18.344660 0.000439 0.000412 -0.000156 df Au 10.359736 12.796439 8.056010 0.000046 -0.000141 -0.000113 df Au 16.545184 29.247953 18.309257 0.000355 -0.000198 0.000116 df Au 17.876717 29.355695 8.172170 0.000302 -0.000302 0.000375 df Au 28.960727 15.714361 18.429120 -0.000306 0.000237 -0.000104 df Au 28.496205 14.553536 8.180851 0.000089 -0.000117 -0.000019 df Au 21.214336 10.333253 7.178644 -0.000780 0.000034 0.000027 df S 19.938592 6.415642 8.853467 0.000629 -0.000015 0.000070 df Au 20.839716 7.042293 13.164141 -0.000491 -0.000032 0.000188 df Au 19.431980 9.951787 19.181177 0.000188 -0.000162 -0.000084 df S 21.902322 6.657835 17.466473 0.000248 0.000086 -0.000179 df Au 25.251404 25.207633 7.259722 0.000217 0.000195 0.000120 df S 29.274700 26.068648 8.952331 -0.000248 0.000100 -0.000133 df Au 28.268575 26.427751 13.269705 0.000533 -0.000435 -0.000167 df Au 26.257534 23.744468 19.271329 -0.000599 0.000140 0.000117 df S 27.963670 27.493990 17.575086 -0.000160 0.000178 0.000081 df Au 10.311879 21.244339 7.160650 0.000534 0.000628 -0.000050 df S 7.510976 24.260184 8.867474 -0.000275 0.000008 -0.000011 df Au 7.700071 23.165489 13.177729 -0.000059 -0.000361 -0.000066 df Au 10.950161 22.957900 19.230989 -0.000565 0.001015 0.000371 df S 6.883741 22.450530 17.496620 0.000369 -0.000472 -0.000064 df Au 18.878685 18.872480 13.260188 0.000161 0.000195 -0.000194 df C 5.080240 16.122372 7.548096 -0.000094 -0.000076 -0.000092 df C 13.437872 7.581054 6.232130 -0.000212 -0.000148 0.000115 df C 6.531374 15.787317 20.127133 -0.000075 0.000178 0.000111 df C 13.408202 5.961653 18.847003 0.000016 -0.000010 -0.000117 df C 5.027691 25.221776 18.462811 -0.000258 -0.000122 0.000088 df C 4.322197 23.269697 7.914425 0.000067 -0.000405 -0.000079 df C 14.641137 20.245979 2.749571 -0.000132 -0.000074 0.000044 df C 14.735221 20.770513 23.696803 0.000093 0.000030 -0.000049 df C 10.345419 30.203240 18.659765 -0.000032 0.000039 -0.000041 df C 22.309097 31.208130 20.000579 0.000098 0.000037 0.000092 df C 23.415913 32.241697 7.756163 0.000103 0.000172 -0.000099 df C 11.834487 29.337841 6.236274 0.000014 0.000087 0.000001 df C 22.270936 21.969136 2.820978 -0.000091 -0.000034 0.000158 df C 30.059602 29.320287 8.024363 -0.000186 -0.000074 -0.000095 df C 31.268612 27.619006 18.636158 0.000211 -0.000135 0.000104 df C 22.536603 21.430712 23.731509 -0.000182 -0.000042 0.000044 df C 32.869541 20.597346 18.899813 -0.000045 0.000030 0.000112 df C 27.774744 9.747983 20.171294 -0.000085 0.000294 0.000162 df C 28.155531 8.304245 7.721157 -0.000034 -0.000125 -0.000139 df C 31.588050 19.792449 6.496797 0.000255 -0.000057 0.000048 df C 19.995634 14.579212 2.761108 0.000144 0.000054 -0.000230 df C 22.280208 4.075937 7.809749 0.000094 0.000007 -0.000207 df C 20.357516 3.695368 18.419767 0.000014 -0.000150 -0.000100 df C 19.228878 14.296958 23.673311 -0.000033 -0.000098 -0.000156 df H 4.291371 14.596337 6.386087 -0.000007 -0.000016 0.000078 df H 6.258815 17.371704 6.387113 0.000018 0.000017 -0.000043 df H 3.535780 17.198629 8.417106 0.000030 0.000115 -0.000028 df H 13.091421 7.053154 8.203844 0.000055 -0.000006 0.000024 df H 15.201301 6.705163 5.583976 0.000035 -0.000039 0.000003 df H 11.853829 6.981506 5.036232 0.000042 -0.000017 -0.000032 df H 5.626785 14.375024 21.347008 -0.000021 -0.000054 -0.000081 df H 5.962606 15.499457 18.157091 -0.000027 -0.000044 0.000013 df H 6.010567 17.702117 20.726308 0.000026 -0.000006 -0.000002 df H 14.102789 4.208311 17.984101 0.000015 0.000011 0.000034 df H 11.796789 5.534574 20.081201 0.000006 0.000042 0.000078 df H 14.916801 6.872984 19.938075 -0.000051 0.000032 0.000092 df H 4.924650 25.228950 20.533561 0.000114 0.000074 -0.000022 df H 3.128029 25.006486 17.659273 0.000031 0.000015 -0.000071 df H 5.884365 26.978403 17.791632 -0.000002 0.000028 -0.000021 df H 3.892239 21.369359 8.597495 -0.000063 0.000042 0.000159 df H 4.226243 23.326412 5.844220 -0.000042 0.000049 0.000008 df H 2.981289 24.631733 8.718727 -0.000046 0.000056 -0.000113 df H 13.306727 20.618448 1.206147 0.000017 0.000043 -0.000018 df H 16.227096 19.111673 2.046142 0.000025 -0.000002 -0.000027 df H 15.331181 22.032083 3.538911 0.000066 0.000006 0.000014 df H 16.646156 20.561901 24.472421 0.000016 0.000026 0.000042 df H 14.092447 18.976645 22.886767 -0.000024 -0.000021 0.000041 df H 13.434923 21.383423 25.190905 -0.000103 -0.000028 -0.000011 df H 10.343071 28.467573 19.792591 -0.000011 0.000007 -0.000006 df H 8.505443 30.464714 17.739416 -0.000017 0.000050 0.000017 df H 10.752274 31.841571 19.864470 0.000079 -0.000021 0.000031 df H 22.309989 31.776873 18.009955 -0.000047 0.000056 -0.000010 df H 24.237406 30.710251 20.576287 0.000008 -0.000029 -0.000061 df H 21.579143 32.747405 21.183665 -0.000037 0.000028 -0.000036 df H 22.488558 33.671723 6.574837 -0.000014 -0.000034 -0.000002 df H 23.947278 30.600469 6.606936 -0.000024 -0.000007 -0.000005 df H 25.096452 33.066881 8.648251 0.000012 -0.000048 0.000002 df H 10.206346 28.246618 5.561591 -0.000019 -0.000037 0.000065 df H 12.116919 31.017407 5.053853 -0.000020 -0.000008 -0.000034 df H 11.528734 29.887801 8.208905 0.000025 0.000056 -0.000007 df H 23.394451 22.925163 1.363708 0.000034 0.000003 0.000005 df H 20.505149 21.267794 1.991460 -0.000006 0.000032 -0.000008 df H 23.357966 20.406776 3.636030 0.000013 0.000011 -0.000045 df H 30.211744 29.377769 5.957021 0.000074 -0.000007 0.000011 df H 31.889793 29.787997 8.880761 0.000018 0.000019 0.000062 df H 28.619794 30.654497 8.667231 0.000048 0.000057 0.000040 df H 32.124991 29.319359 17.813007 0.000060 -0.000016 -0.000027 df H 32.315797 25.943155 18.035916 0.000031 -0.000020 -0.000030 df H 31.269639 27.756714 20.705051 -0.000024 0.000015 -0.000060 df H 21.414369 19.852549 24.471717 0.000009 -0.000005 -0.000014 df H 21.292597 22.888162 22.946502 0.000088 0.000136 0.000042 df H 23.705402 22.232590 25.245733 0.000026 0.000005 0.000033 df H 34.065113 22.044562 18.017673 0.000058 -0.000025 0.000018 df H 34.028499 19.408297 20.142926 -0.000002 -0.000017 0.000004 df H 31.342264 21.486485 19.982629 -0.000003 0.000006 -0.000014 df H 28.288564 9.409842 18.194316 -0.000011 -0.000060 -0.000015 df H 26.391465 8.328189 20.778550 0.000007 -0.000019 -0.000056 df H 29.460621 9.668612 21.376452 0.000020 -0.000024 -0.000051 df H 27.920276 6.446485 8.612110 -0.000044 -0.000052 -0.000052 df H 29.891496 8.314507 6.587303 0.000016 -0.000039 0.000059 df H 26.516165 8.734788 6.527721 -0.000005 0.000067 -0.000020 df H 31.527352 21.764807 5.861965 0.000030 0.000055 -0.000022 df H 32.918446 18.704367 5.336626 -0.000036 -0.000013 0.000019 df H 32.151475 19.728341 8.487777 -0.000032 0.000027 0.000013 df H 20.320659 13.189428 1.256910 -0.000067 -0.000050 0.000095 df H 20.235114 16.494700 2.007662 -0.000013 0.000013 0.000035 df H 18.090471 14.346918 3.538659 -0.000059 0.000016 0.000020 df H 22.227690 4.004007 5.738648 0.000032 0.000082 0.000014 df H 21.711341 2.242629 8.594373 0.000010 -0.000020 -0.000055 df H 24.180428 4.561531 8.455634 -0.000026 -0.000039 0.000091 df H 20.498184 3.537624 20.482782 0.000018 -0.000019 -0.000002 df H 21.389908 2.139081 17.519140 0.000007 0.000070 -0.000025 df H 18.375609 3.661546 17.837641 -0.000045 0.000061 0.000065 df H 21.063436 14.810090 22.862128 -0.000025 0.000082 0.000019 df H 19.474105 12.820869 25.108333 0.000023 -0.000044 0.000031 df H 18.330792 15.959872 24.526865 -0.000030 0.000009 0.000063 df binding energy -20.8664625Ha -567.80558eV -13094.164kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.4034980Ha Electrostatic = -1.7409829Ha Exchange-correlation = 7.3710122Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3989161Ha ===================== Total DFT-D energy = -18979.0488725Ha Total Energy Binding E Time Iter Ef -18979.048873Ha -20.8664625Ha 28.8m 14 Df binding energy extrapolated to T=0K -20.8664625 Ha -567.80558 eV Evaluating last optimization step: Predicted energy change = -0.206E-04 Ha Actual energy change = -0.284E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.922240 11.226448 9.378124 2 S 7.874357 12.316103 11.266441 3 Au 8.411064 9.794604 4.617835 4 S 6.889225 9.705015 2.731125 5 Au 9.529016 12.871946 7.018898 6 Au 11.353908 13.598201 9.004940 7 Au 7.584586 12.945391 5.009651 8 Au 7.697042 8.154823 6.977510 9 Au 6.158493 9.397325 8.949187 10 Au 8.676539 6.437572 5.020996 11 Au 12.317429 11.862960 7.078374 12 Au 14.735937 10.847352 7.761223 13 Au 11.798995 14.404743 6.286244 14 Au 13.776383 10.634826 5.066104 15 Au 7.202173 11.064372 6.999211 16 S 5.276658 8.193173 10.845226 17 S 15.038774 9.760701 3.196976 18 Au 12.740567 8.951819 7.040236 19 Au 11.552822 10.229257 9.415194 20 S 13.044854 10.650875 11.270335 21 Au 10.649017 11.500788 4.663709 22 S 11.321970 12.862249 2.771758 23 Au 12.428906 6.987526 8.994990 24 S 11.232876 16.587914 5.450463 25 S 10.748153 15.034932 10.853127 26 Au 10.458424 7.060172 7.044080 27 S 13.923443 6.809897 10.888858 28 Au 12.912693 6.217382 6.278132 29 S 15.084944 5.628160 5.433906 30 S 16.729310 9.845103 8.651102 31 Au 8.366193 5.475300 7.714914 32 S 6.505083 4.241669 8.614851 33 S 7.304154 5.830932 3.121342 34 S 7.748238 14.456638 3.128515 35 Au 9.366044 8.454319 9.386080 36 S 9.026471 6.933830 11.238255 37 Au 11.008387 8.711258 4.654744 38 S 11.867906 7.476344 2.753513 39 Au 6.884801 13.664547 7.704614 40 Au 5.247790 9.368716 6.220059 41 S 3.659124 7.770951 5.356122 42 S 6.744646 15.911653 8.549211 43 Au 5.873292 6.225395 9.707576 44 Au 5.482136 6.771584 4.263057 45 Au 8.755334 15.477350 9.688842 46 Au 9.459951 15.534365 4.324526 47 Au 15.325357 8.315682 9.752270 48 Au 15.079542 7.701400 4.329120 49 Au 11.226143 5.468122 3.798775 50 S 10.551048 3.395012 4.685053 51 Au 11.027903 3.726621 6.966163 52 Au 10.282961 5.266259 10.150242 53 S 11.590210 3.523175 9.242859 54 Au 13.362468 13.339305 3.841679 55 S 15.491504 13.794935 4.737369 56 Au 14.959086 13.984963 7.022025 57 Au 13.894889 12.565031 10.197948 58 S 14.797737 14.549193 9.300335 59 Au 5.456812 11.242020 3.789253 60 S 3.974637 12.837936 4.692465 61 Au 4.074702 12.258649 6.973354 62 Au 5.794575 12.148798 10.176601 63 S 3.642719 11.880309 9.258812 64 Au 9.990170 9.986886 7.016989 65 C 2.688347 8.531592 3.994280 66 C 7.111016 4.011721 3.297901 67 C 3.456254 8.354288 10.650820 68 C 7.095315 3.154771 9.973404 69 C 2.660540 13.346789 9.770099 70 C 2.287208 12.313793 4.188133 71 C 7.747756 10.713711 1.455011 72 C 7.797543 10.991282 12.539808 73 C 5.474560 15.982866 9.874322 74 C 11.805466 16.514631 10.583850 75 C 12.391168 17.061571 4.104385 76 C 6.262541 15.524917 3.300094 77 C 11.785272 11.625566 1.492797 78 C 15.906856 15.515627 4.246310 79 C 16.546637 14.615348 9.861830 80 C 11.925856 11.340645 12.558174 81 C 17.393812 10.899646 10.001350 82 C 14.697762 5.158410 10.674189 83 C 14.899265 4.394417 4.085860 84 C 16.715676 10.473713 3.437957 85 C 10.581234 7.714987 1.461115 86 C 11.790178 2.156893 4.132741 87 C 10.772734 1.955504 9.747321 88 C 10.175484 7.565625 12.527376 89 H 2.270896 7.724049 3.379372 90 H 3.312022 9.192710 3.379915 91 H 1.871054 9.101123 4.454141 92 H 6.927682 3.732368 4.341287 93 H 8.044182 3.548220 2.954913 94 H 6.272776 3.694454 2.665059 95 H 2.977566 7.606935 11.296350 96 H 3.155275 8.201959 9.608319 97 H 3.180655 9.367557 10.967890 98 H 7.462874 2.226942 9.516777 99 H 6.242592 2.928770 10.626514 100 H 7.893631 3.637027 10.550775 101 H 2.606013 13.350586 10.865893 102 H 1.655282 13.232862 9.344885 103 H 3.113872 14.276356 9.414926 104 H 2.059684 11.308178 4.549598 105 H 2.236432 12.343806 3.092628 106 H 1.577630 13.034552 4.613752 107 H 7.041617 10.910813 0.638265 108 H 8.587009 10.113462 1.082772 109 H 8.112911 11.658876 1.872711 110 H 8.808766 10.880889 12.950248 111 H 7.457402 10.042008 12.111156 112 H 7.109455 11.315620 13.330453 113 H 5.473317 15.064391 10.473788 114 H 4.500887 16.121232 9.387294 115 H 5.689859 16.849834 10.511825 116 H 11.805938 16.815597 9.530458 117 H 12.825883 16.251165 10.888502 118 H 11.419190 17.329180 11.209913 119 H 11.900432 17.818308 3.479254 120 H 12.672354 16.193071 3.496240 121 H 13.280470 17.498240 4.576458 122 H 5.400966 14.947467 2.943067 123 H 6.411998 16.413705 2.674384 124 H 6.100743 15.815943 4.343965 125 H 12.379810 12.131474 0.721643 126 H 10.850857 11.254432 1.053835 127 H 12.360503 10.798801 1.924104 128 H 15.987366 15.546046 3.152320 129 H 16.875352 15.763129 4.699496 130 H 15.144943 16.221661 4.586501 131 H 16.999813 15.515137 9.426237 132 H 17.100783 13.728527 9.544196 133 H 16.547181 14.688221 10.956641 134 H 11.331996 10.505517 12.949875 135 H 11.267557 12.111894 12.142766 136 H 12.544358 11.764980 13.359467 137 H 18.026481 11.665480 9.534542 138 H 18.007106 10.270429 10.659178 139 H 16.585612 11.370158 10.574352 140 H 14.969664 4.979474 9.628017 141 H 13.965762 4.407088 10.995535 142 H 15.589889 5.116409 11.311931 143 H 14.774774 3.411333 4.557332 144 H 15.817898 4.399848 3.485850 145 H 14.031750 4.622251 3.454321 146 H 16.683556 11.517440 3.102018 147 H 17.419691 9.897925 2.824021 148 H 17.013828 10.439788 4.491538 149 H 10.753230 6.979545 0.665128 150 H 10.707961 8.728619 1.062409 151 H 9.573065 7.592062 1.872578 152 H 11.762387 2.118829 3.036762 153 H 11.489147 1.186748 4.547946 154 H 12.795731 2.413858 4.474529 155 H 10.847172 1.872030 10.839021 156 H 11.319052 1.131953 9.270730 157 H 9.723954 1.937607 9.439273 158 H 11.146290 7.837162 12.098117 159 H 10.305252 6.784511 13.286758 160 H 9.700237 8.445600 12.979058 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.187E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.142217 Norm of Displacement of Cartesian Coordinates: 0.110931 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 67 -18979.0488725 -0.0000284 0.000311 0.023974 Step 67 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.283581E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.311323E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.239736E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.649699Ha -20.4672887Ha 1.51E-02 28.8m 1 Ef -18978.642531Ha -20.4601211Ha 1.18E-02 28.9m 2 Ef -18978.650618Ha -20.4682084Ha 2.42E-03 28.9m 3 Ef -18978.650002Ha -20.4675917Ha 1.17E-03 28.9m 4 Ef -18978.649914Ha -20.4675044Ha 8.17E-04 28.9m 5 Ef -18978.649880Ha -20.4674695Ha 5.57E-04 29.0m 6 Ef -18978.649880Ha -20.4674701Ha 9.04E-05 29.0m 7 Ef -18978.649901Ha -20.4674906Ha 3.83E-05 29.0m 8 Ef -18978.649905Ha -20.4674946Ha 1.78E-05 29.0m 9 Ef -18978.649906Ha -20.4674959Ha 1.08E-05 29.0m 10 Ef -18978.649907Ha -20.4674971Ha 5.71E-06 29.1m 11 Ef -18978.649908Ha -20.4674982Ha 2.10E-06 29.1m 12 Ef -18978.649909Ha -20.4674987Ha 9.08E-07 29.1m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16662Ha -4.534eV Energy of Lowest Unoccupied Molecular Orbital: -0.11468Ha -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 16.863564 21.215166 17.723177 -0.000805 -0.001105 0.000465 df S 14.876585 23.276055 21.289204 0.000555 0.000252 -0.000443 df Au 15.893413 18.508891 8.724678 0.000553 0.000920 -0.000303 df S 13.016995 18.345146 5.159388 -0.000386 -0.000866 0.000190 df Au 18.007616 24.323088 13.264309 0.000185 -0.000128 0.000097 df Au 21.453273 25.698379 17.018317 0.001325 0.002666 0.000640 df Au 14.333514 24.463179 9.466799 -0.002180 0.001532 -0.000947 df Au 14.544036 15.411173 13.184970 -0.000091 0.000245 -0.000130 df Au 11.637929 17.759506 16.912313 -0.003576 -0.000710 0.000958 df Au 16.395951 12.168301 9.487618 -0.001134 -0.002513 -0.000837 df Au 23.273634 22.417858 13.379953 0.000229 0.000065 0.000211 df Au 27.843382 20.497251 14.668938 -0.003004 -0.001006 0.001354 df Au 22.297849 27.220417 11.883907 -0.001962 -0.003056 -0.000973 df Au 26.029818 20.098330 9.575411 0.002925 0.000673 -0.000995 df Au 13.611080 20.909234 13.227042 0.000021 0.000066 -0.000202 df S 9.978051 15.481997 20.497905 -0.000218 -0.000370 0.000224 df S 28.413120 18.444847 6.041179 -0.000042 -0.000170 -0.000078 df Au 24.075247 16.915318 13.303916 -0.000134 0.000169 0.000006 df Au 21.831110 19.324303 17.792004 -0.000567 0.001184 0.000499 df S 24.651179 20.129287 21.296140 0.001138 -0.000769 -0.000647 df Au 20.121344 21.734317 8.814235 0.000747 -0.000889 -0.000300 df S 21.395843 24.308753 5.240681 -0.000577 0.000412 0.000064 df Au 23.487693 13.202988 16.998533 0.002116 -0.002752 0.000518 df S 21.230618 31.345462 10.303840 0.000144 0.000189 -0.000149 df S 20.311904 28.410777 20.513199 -0.000271 0.000113 0.000185 df Au 19.764372 13.341271 13.311508 -0.000100 -0.000308 -0.000062 df S 26.305273 12.870362 20.581001 0.000192 -0.000009 0.000439 df Au 24.400448 11.748934 11.864745 -0.002133 0.002945 -0.000795 df S 28.505026 10.635807 10.268925 -0.000098 0.000154 -0.000103 df S 31.610936 18.602777 16.351753 0.000215 0.000244 -0.000099 df Au 15.810900 10.349311 14.578331 0.001039 0.002533 0.001152 df S 12.294434 8.017476 16.275728 -0.000168 -0.000244 0.000123 df S 13.805603 11.026178 5.892871 -0.000218 0.000160 -0.000040 df S 14.646097 27.317976 5.912224 -0.000224 -0.000071 -0.000370 df Au 17.694259 15.974423 17.735210 0.000947 0.000170 0.000822 df S 17.059483 13.099565 21.235993 -0.000534 -0.000087 -0.000358 df Au 20.802591 16.463459 8.796572 -0.001523 -0.000236 -0.000476 df S 22.424540 14.125644 5.204728 0.001311 0.000051 0.000359 df Au 13.013169 25.822951 14.558139 0.001743 -0.001524 0.001296 df Au 9.916343 17.705640 11.756802 0.004256 0.000693 -0.001188 df S 6.917738 14.684535 10.120579 0.000067 -0.000058 -0.000054 df S 12.750613 30.067921 16.154312 0.000023 0.000126 -0.000147 df Au 11.102009 11.764918 18.342998 0.000481 0.000376 -0.000215 df Au 10.364724 12.802414 8.054629 0.000082 -0.000018 -0.000029 df Au 16.546986 29.246910 18.310846 0.000274 -0.000188 0.000052 df Au 17.879126 29.355208 8.174852 0.000216 -0.000323 0.000370 df Au 28.956289 15.714453 18.433176 -0.000335 0.000225 -0.000117 df Au 28.488175 14.553270 8.180244 -0.000060 -0.000079 0.000010 df Au 21.209835 10.331789 7.179276 -0.000839 0.000130 0.000019 df S 19.935296 6.413652 8.854504 0.000629 0.000015 0.000137 df Au 20.841845 7.039279 13.163240 -0.000490 -0.000026 0.000148 df Au 19.434011 9.949940 19.180397 0.000121 -0.000073 0.000002 df S 21.905722 6.656683 17.464952 0.000257 0.000059 -0.000222 df Au 25.250636 25.210352 7.264106 0.000072 0.000294 0.000131 df S 29.278298 26.063194 8.953149 -0.000115 0.000006 -0.000100 df Au 28.271244 26.428183 13.270249 0.000536 -0.000397 -0.000044 df Au 26.254641 23.747617 19.269544 -0.000649 0.000158 0.000115 df S 27.962863 27.496619 17.573541 -0.000059 0.000167 0.000021 df Au 10.312276 21.249945 7.161037 0.000597 0.000608 -0.000042 df S 7.509268 24.266233 8.865403 -0.000228 0.000076 0.000101 df Au 7.692565 23.169641 13.173991 -0.000128 -0.000358 -0.000105 df Au 10.948439 22.959237 19.227850 -0.000495 0.001108 0.000413 df S 6.882933 22.447289 17.491586 0.000386 -0.000508 -0.000129 df Au 18.877966 18.871090 13.260075 0.000205 0.000177 -0.000181 df C 5.080295 16.123496 7.549711 -0.000218 -0.000091 -0.000086 df C 13.443891 7.587649 6.217799 -0.000289 -0.000156 0.000060 df C 6.537538 15.787230 20.137952 -0.000050 0.000134 0.000210 df C 13.409087 5.961258 18.841966 0.000066 0.000030 0.000024 df C 5.021949 25.211949 18.467551 -0.000384 -0.000152 -0.000042 df C 4.321973 23.275583 7.905720 0.000028 -0.000544 -0.000106 df C 14.641344 20.251185 2.747993 -0.000123 0.000091 -0.000099 df C 14.732144 20.772710 23.696243 0.000184 -0.000052 -0.000031 df C 10.347066 30.199365 18.655268 0.000064 -0.000068 0.000022 df C 22.309046 31.207731 20.001782 0.000095 0.000104 0.000172 df C 23.421098 32.240150 7.761921 -0.000043 0.000230 -0.000138 df C 11.838185 29.337293 6.233562 0.000062 0.000282 -0.000003 df C 22.274152 21.971884 2.823357 -0.000043 -0.000103 0.000010 df C 30.068149 29.313006 8.021927 -0.000421 -0.000062 -0.000332 df C 31.266372 27.621831 18.637116 0.000181 -0.000156 -0.000066 df C 22.533593 21.431077 23.729103 -0.000412 -0.000054 0.000053 df C 32.866166 20.597468 18.901516 -0.000052 -0.000113 0.000152 df C 27.770619 9.748978 20.179023 -0.000065 0.000145 0.000143 df C 28.154625 8.298506 7.727464 -0.000053 -0.000163 -0.000081 df C 31.582610 19.792791 6.491174 0.000390 -0.000037 -0.000075 df C 19.990232 14.581484 2.765264 0.000041 -0.000003 -0.000275 df C 22.272945 4.071634 7.805873 0.000179 -0.000100 -0.000175 df C 20.362952 3.694511 18.422309 -0.000024 -0.000169 -0.000145 df C 19.231932 14.295333 23.670423 -0.000023 -0.000156 -0.000116 df H 4.299286 14.598226 6.381573 0.000057 -0.000017 0.000063 df H 6.256190 17.380457 6.394424 0.000013 0.000023 -0.000015 df H 3.531605 17.192022 8.420739 0.000044 0.000130 -0.000027 df H 13.097549 7.054933 8.188212 0.000117 0.000010 0.000039 df H 15.209243 6.716042 5.569290 0.000034 -0.000010 0.000019 df H 11.862228 6.988695 5.018671 0.000098 -0.000005 -0.000063 df H 5.634676 14.373134 21.356934 -0.000019 -0.000066 -0.000107 df H 5.964837 15.503174 18.168407 -0.000035 -0.000018 -0.000014 df H 6.018169 17.701318 20.740556 0.000030 0.000004 -0.000037 df H 14.111644 4.212337 17.976437 -0.000006 -0.000001 0.000024 df H 11.794544 5.525050 20.068919 0.000002 0.000023 0.000041 df H 14.911681 6.874273 19.939632 -0.000053 0.000011 0.000058 df H 4.912865 25.204977 20.538079 0.000145 0.000098 -0.000022 df H 3.124994 25.001317 17.656870 0.000087 0.000032 -0.000037 df H 5.880584 26.973649 17.812227 0.000038 0.000053 0.000066 df H 3.890358 21.375321 8.587874 -0.000064 0.000061 0.000187 df H 4.229945 23.333758 5.835414 -0.000054 0.000109 0.000010 df H 2.979826 24.638141 8.707255 -0.000049 0.000090 -0.000145 df H 13.307120 20.624881 1.204850 0.000023 -0.000013 -0.000013 df H 16.225752 19.114678 2.044668 0.000016 -0.000014 -0.000008 df H 15.334169 22.035515 3.538792 0.000104 -0.000033 0.000045 df H 16.643994 20.562054 24.468777 0.000004 0.000050 0.000045 df H 14.084948 18.979856 22.887397 -0.000091 -0.000002 0.000040 df H 13.435171 21.387775 25.192395 -0.000100 -0.000014 0.000005 df H 10.349890 28.466798 19.792743 -0.000020 0.000014 -0.000018 df H 8.507010 30.451005 17.731804 -0.000058 0.000072 0.000019 df H 10.744575 31.843235 19.855444 0.000031 0.000012 0.000002 df H 22.309180 31.774834 18.010610 -0.000022 0.000058 -0.000028 df H 24.237962 30.710580 20.576060 0.000020 -0.000048 -0.000120 df H 21.578787 32.747846 21.183477 -0.000059 0.000032 -0.000075 df H 22.495233 33.670100 6.579518 -0.000003 -0.000043 0.000020 df H 23.954497 30.598517 6.614135 0.000042 -0.000021 0.000040 df H 25.101178 33.064628 8.655721 0.000042 -0.000084 0.000012 df H 10.210764 28.245827 5.557225 -0.000046 -0.000049 0.000085 df H 12.121671 31.016505 5.051228 -0.000033 -0.000073 -0.000055 df H 11.529683 29.885535 8.206192 -0.000016 -0.000024 0.000003 df H 23.401440 22.927823 1.369071 0.000040 0.000002 0.000028 df H 20.509008 21.272606 1.990848 -0.000003 0.000025 0.000010 df H 23.357859 20.408289 3.640323 -0.000015 0.000007 -0.000030 df H 30.229354 29.367297 5.955260 0.000214 -0.000040 0.000041 df H 31.895891 29.780765 8.883780 0.000004 0.000066 0.000081 df H 28.628882 30.649625 8.660850 0.000132 0.000058 0.000171 df H 32.123023 29.322020 17.814255 0.000004 -0.000019 0.000023 df H 32.314154 25.945416 18.039732 0.000012 -0.000028 0.000002 df H 31.265598 27.761373 20.706071 -0.000010 0.000032 -0.000019 df H 21.419605 19.850457 24.476190 0.000071 -0.000010 0.000014 df H 21.283851 22.881617 22.940779 0.000145 0.000148 0.000039 df H 23.701564 22.242882 25.238757 0.000042 0.000005 0.000048 df H 34.056780 22.047713 18.017449 0.000028 0.000031 0.000018 df H 34.030034 19.411109 20.142586 0.000014 -0.000011 -0.000032 df H 31.338850 21.484474 19.986042 0.000000 0.000054 -0.000053 df H 28.289435 9.411473 18.203244 0.000019 -0.000043 -0.000017 df H 26.385986 8.329152 20.782875 -0.000000 -0.000011 -0.000070 df H 29.453572 9.670717 21.388389 0.000029 -0.000010 -0.000053 df H 27.928478 6.442179 8.623817 -0.000004 -0.000016 -0.000037 df H 29.887188 8.311431 6.588326 0.000024 -0.000052 0.000046 df H 26.510574 8.721328 6.537853 -0.000006 0.000087 -0.000001 df H 31.518899 21.764112 5.853979 -0.000043 0.000023 0.000027 df H 32.911978 18.703327 5.331419 -0.000064 -0.000013 0.000051 df H 32.147595 19.732533 8.481852 -0.000050 0.000062 0.000022 df H 20.317136 13.198927 1.254744 -0.000049 -0.000031 0.000075 df H 20.225379 16.500682 2.020155 -0.000026 0.000022 0.000049 df H 18.086230 14.343165 3.543693 -0.000040 0.000056 0.000032 df H 22.206013 3.990704 5.735403 0.000017 0.000071 0.000016 df H 21.710772 2.241377 8.602187 -0.000015 0.000010 -0.000062 df H 24.177134 4.562289 8.436199 -0.000041 -0.000020 0.000043 df H 20.507302 3.539148 20.485240 0.000032 0.000005 -0.000008 df H 21.394114 2.137379 17.521691 0.000020 0.000060 -0.000012 df H 18.379986 3.660313 17.844049 -0.000035 0.000080 0.000104 df H 21.065202 14.810484 22.857550 -0.000011 0.000084 0.000019 df H 19.480364 12.819289 25.104822 0.000039 -0.000029 0.000005 df H 18.333125 15.957545 24.524885 -0.000029 0.000044 0.000072 df binding energy -20.8664898Ha -567.80632eV -13094.182kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.4019555Ha Electrostatic = -1.7430438Ha Exchange-correlation = 7.3715783Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3989910Ha ===================== Total DFT-D energy = -18979.0488998Ha Total Energy Binding E Time Iter Ef -18979.048900Ha -20.8664898Ha 29.2m 14 Df binding energy extrapolated to T=0K -20.8664898 Ha -567.80632 eV Evaluating last optimization step: Predicted energy change = -0.187E-04 Ha Actual energy change = -0.273E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.923814 11.226582 9.378701 2 S 7.872350 12.317158 11.265762 3 Au 8.410432 9.794483 4.616901 4 S 6.888297 9.707833 2.730231 5 Au 9.529220 12.871224 7.019170 6 Au 11.352583 13.598996 9.005706 7 Au 7.584969 12.945357 5.009614 8 Au 7.696372 8.155242 6.977186 9 Au 6.158527 9.397926 8.949611 10 Au 8.676364 6.439188 5.020631 11 Au 12.315877 11.863020 7.080366 12 Au 14.734083 10.846678 7.762468 13 Au 11.799514 14.404424 6.288693 14 Au 13.774386 10.635578 5.067089 15 Au 7.202673 11.064690 6.999449 16 S 5.280157 8.192720 10.847024 17 S 15.035576 9.760592 3.196854 18 Au 12.740072 8.951201 7.040129 19 Au 11.552526 10.225981 9.415123 20 S 13.044842 10.651960 11.269432 21 Au 10.647757 11.501305 4.664292 22 S 11.322192 12.863638 2.773249 23 Au 12.429152 6.986720 8.995236 24 S 11.234759 16.587304 5.452557 25 S 10.748597 15.034336 10.855117 26 Au 10.458855 7.059897 7.044147 27 S 13.920151 6.810702 10.890996 28 Au 12.912161 6.217268 6.278552 29 S 15.084210 5.628227 5.434081 30 S 16.727787 9.844165 8.652975 31 Au 8.366768 5.476620 7.714520 32 S 6.505934 4.242666 8.612744 33 S 7.305611 5.834802 3.118373 34 S 7.750381 14.456050 3.128614 35 Au 9.363398 8.453301 9.385069 36 S 9.027490 6.931991 11.237603 37 Au 11.008257 8.712088 4.654945 38 S 11.866556 7.474969 2.754223 39 Au 6.886273 13.664917 7.703835 40 Au 5.247503 9.369421 6.221432 41 S 3.660709 7.770721 5.355580 42 S 6.747334 15.911259 8.548494 43 Au 5.874930 6.225727 9.706696 44 Au 5.484776 6.774746 4.262326 45 Au 8.756288 15.476798 9.689683 46 Au 9.461226 15.534107 4.325945 47 Au 15.323008 8.315731 9.754417 48 Au 15.075293 7.701259 4.328799 49 Au 11.223762 5.467348 3.799109 50 S 10.549304 3.393958 4.685602 51 Au 11.029029 3.725026 6.965687 52 Au 10.284036 5.265281 10.149829 53 S 11.592009 3.522565 9.242054 54 Au 13.362061 13.340744 3.843999 55 S 15.493408 13.792049 4.737802 56 Au 14.960498 13.985192 7.022314 57 Au 13.893358 12.566698 10.197004 58 S 14.797310 14.550584 9.299517 59 Au 5.457022 11.244987 3.789457 60 S 3.973734 12.841137 4.691369 61 Au 4.070730 12.260846 6.971376 62 Au 5.793664 12.149505 10.174940 63 S 3.642291 11.878594 9.256149 64 Au 9.989790 9.986151 7.016929 65 C 2.688376 8.532187 3.995135 66 C 7.114201 4.015211 3.290318 67 C 3.459516 8.354242 10.656545 68 C 7.095783 3.154562 9.970739 69 C 2.657501 13.341589 9.772607 70 C 2.287090 12.316908 4.183527 71 C 7.747865 10.716465 1.454175 72 C 7.795915 10.992445 12.539512 73 C 5.475431 15.980816 9.871943 74 C 11.805439 16.514420 10.584487 75 C 12.393911 17.060753 4.107432 76 C 6.264498 15.524627 3.298659 77 C 11.786974 11.627021 1.494056 78 C 15.911379 15.511775 4.245021 79 C 16.545452 14.616843 9.862337 80 C 11.924264 11.340838 12.556901 81 C 17.392026 10.899711 10.002251 82 C 14.695579 5.158937 10.678279 83 C 14.898786 4.391380 4.089198 84 C 16.712797 10.473894 3.434981 85 C 10.578375 7.716189 1.463315 86 C 11.786335 2.154616 4.130690 87 C 10.775610 1.955051 9.748666 88 C 10.177100 7.564764 12.525848 89 H 2.275084 7.725048 3.376983 90 H 3.310633 9.197342 3.383783 91 H 1.868845 9.097627 4.456063 92 H 6.930924 3.733310 4.333015 93 H 8.048385 3.553976 2.947141 94 H 6.277221 3.698258 2.655766 95 H 2.981742 7.605935 11.301603 96 H 3.156456 8.203926 9.614307 97 H 3.184678 9.367134 10.975429 98 H 7.467560 2.229073 9.512721 99 H 6.241404 2.923731 10.620015 100 H 7.890922 3.637709 10.551599 101 H 2.599776 13.337899 10.868283 102 H 1.653676 13.230127 9.343613 103 H 3.111871 14.273840 9.425824 104 H 2.058689 11.311333 4.544507 105 H 2.238390 12.347693 3.087968 106 H 1.576856 13.037943 4.607681 107 H 7.041825 10.914217 0.637579 108 H 8.586298 10.115052 1.081992 109 H 8.114493 11.660692 1.872648 110 H 8.807622 10.880970 12.948319 111 H 7.453433 10.043707 12.111489 112 H 7.109586 11.317923 13.331241 113 H 5.476926 15.063981 10.473869 114 H 4.501716 16.113978 9.383266 115 H 5.685784 16.850714 10.507049 116 H 11.805510 16.814518 9.530805 117 H 12.826177 16.251339 10.888382 118 H 11.419002 17.329414 11.209814 119 H 11.903965 17.817449 3.481731 120 H 12.676174 16.192038 3.500050 121 H 13.282971 17.497048 4.580410 122 H 5.403304 14.947048 2.940757 123 H 6.414512 16.413228 2.672995 124 H 6.101246 15.814744 4.342530 125 H 12.383509 12.132882 0.724481 126 H 10.852900 11.256978 1.053511 127 H 12.360446 10.799601 1.926376 128 H 15.996685 15.540504 3.151388 129 H 16.878578 15.759302 4.701094 130 H 15.149752 16.219083 4.583125 131 H 16.998772 15.516545 9.426898 132 H 17.099914 13.729723 9.546215 133 H 16.545042 14.690686 10.957181 134 H 11.334767 10.504410 12.952242 135 H 11.262929 12.108430 12.139738 136 H 12.542327 11.770426 13.355775 137 H 18.022072 11.667147 9.534423 138 H 18.007918 10.271917 10.658998 139 H 16.583805 11.369094 10.576158 140 H 14.970124 4.980337 9.632742 141 H 13.962862 4.407597 10.997824 142 H 15.586159 5.117523 11.318248 143 H 14.779114 3.409055 4.563527 144 H 15.815619 4.398220 3.486392 145 H 14.028792 4.615128 3.459683 146 H 16.679083 11.517072 3.097792 147 H 17.416269 9.897374 2.821265 148 H 17.011775 10.442007 4.488403 149 H 10.751366 6.984571 0.663982 150 H 10.702809 8.731785 1.069020 151 H 9.570821 7.590076 1.875242 152 H 11.750916 2.111790 3.035044 153 H 11.488846 1.186086 4.552081 154 H 12.793988 2.414260 4.464244 155 H 10.851997 1.872836 10.840322 156 H 11.321277 1.131052 9.272079 157 H 9.726270 1.936954 9.442664 158 H 11.147225 7.837371 12.095694 159 H 10.308565 6.783675 13.284900 160 H 9.701472 8.444369 12.978010 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.193E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.105749 Norm of Displacement of Cartesian Coordinates: 0.125725 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 68 -18979.0488998 -0.0000273 0.000300 0.027042 Step 68 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.272982E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.300166E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.270422E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.649573Ha -20.4671626Ha 1.51E-02 29.3m 1 Ef -18978.642474Ha -20.4600642Ha 1.18E-02 29.3m 2 Ef -18978.650561Ha -20.4681506Ha 2.42E-03 29.3m 3 Ef -18978.649942Ha -20.4675324Ha 1.17E-03 29.3m 4 Ef -18978.649855Ha -20.4674454Ha 8.16E-04 29.3m 5 Ef -18978.649821Ha -20.4674106Ha 5.56E-04 29.4m 6 Ef -18978.649822Ha -20.4674115Ha 9.04E-05 29.4m 7 Ef -18978.649842Ha -20.4674320Ha 3.83E-05 29.4m 8 Ef -18978.649846Ha -20.4674361Ha 1.78E-05 29.4m 9 Ef -18978.649847Ha -20.4674374Ha 1.08E-05 29.4m 10 Ef -18978.649849Ha -20.4674386Ha 5.62E-06 29.5m 11 Ef -18978.649850Ha -20.4674397Ha 2.09E-06 29.5m 12 Ef -18978.649850Ha -20.4674402Ha 9.05E-07 29.5m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16658Ha -4.533eV Energy of Lowest Unoccupied Molecular Orbital: -0.11464Ha -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 16.866925 21.214863 17.724440 -0.000653 -0.001153 0.000373 df S 14.873460 23.278108 21.288050 0.000422 0.000288 -0.000436 df Au 15.892475 18.509278 8.723226 0.000548 0.000915 -0.000337 df S 13.016423 18.349489 5.157331 -0.000442 -0.000843 0.000215 df Au 18.008520 24.321980 13.265115 0.000186 -0.000144 0.000101 df Au 21.452127 25.699575 17.019945 0.001346 0.002702 0.000606 df Au 14.334237 24.462295 9.467364 -0.002218 0.001563 -0.000962 df Au 14.543732 15.411452 13.185290 -0.000082 0.000211 -0.000102 df Au 11.639104 17.760399 16.914398 -0.003615 -0.000703 0.000974 df Au 16.396423 12.171611 9.487021 -0.001133 -0.002479 -0.000820 df Au 23.271471 22.418112 13.382762 0.000160 0.000219 0.000212 df Au 27.840862 20.496904 14.670403 -0.003107 -0.000957 0.001354 df Au 22.299497 27.219434 11.887660 -0.001989 -0.003140 -0.000881 df Au 26.026167 20.100054 9.575915 0.002906 0.000700 -0.001015 df Au 13.612519 20.909410 13.228417 0.000074 0.000112 -0.000203 df S 9.982750 15.480172 20.499871 -0.000267 -0.000320 0.000243 df S 28.407059 18.444481 6.040530 0.000093 -0.000145 -0.000053 df Au 24.075513 16.914286 13.303380 -0.000137 0.000152 -0.000020 df Au 21.830933 19.320150 17.791824 -0.000662 0.001186 0.000436 df S 24.650775 20.130414 21.295943 0.001163 -0.000733 -0.000641 df Au 20.120174 21.734749 8.815511 0.000698 -0.000898 -0.000235 df S 21.396108 24.310444 5.242974 -0.000626 0.000458 0.000210 df Au 23.488727 13.202097 16.999431 0.002214 -0.002767 0.000655 df S 21.234817 31.344227 10.308041 0.000283 0.000194 -0.000169 df S 20.313550 28.410484 20.515235 -0.000214 0.000030 0.000152 df Au 19.766353 13.340886 13.311319 -0.000062 -0.000385 -0.000060 df S 26.301484 12.870477 20.582727 0.000058 0.000138 0.000317 df Au 24.400329 11.749508 11.864350 -0.002227 0.003038 -0.000786 df S 28.505197 10.635776 10.269792 -0.000068 0.000010 -0.000233 df S 31.609172 18.600056 16.353240 0.000331 0.000179 0.000000 df Au 15.813673 10.351725 14.577719 0.001060 0.002611 0.001173 df S 12.295817 8.019556 16.268491 -0.000124 -0.000174 0.000074 df S 13.809150 11.032787 5.888291 -0.000302 -0.000018 -0.000008 df S 14.650416 27.317795 5.914535 -0.000160 -0.000084 -0.000307 df Au 17.691413 15.972842 17.732858 0.000918 0.000193 0.000705 df S 17.058672 13.098144 21.235152 -0.000466 -0.000202 -0.000441 df Au 20.801855 16.464584 8.797200 -0.001551 -0.000180 -0.000449 df S 22.421809 14.124269 5.205554 0.001380 -0.000061 0.000435 df Au 13.015412 25.823165 14.557108 0.001764 -0.001472 0.001323 df Au 9.917002 17.705369 11.760414 0.004275 0.000634 -0.001162 df S 6.921522 14.682087 10.122630 0.000114 -0.000134 -0.000144 df S 12.755415 30.066968 16.152354 0.000200 0.000053 -0.000153 df Au 11.104579 11.764896 18.339494 0.000527 0.000350 -0.000292 df Au 10.370321 12.807564 8.054828 0.000113 0.000107 0.000074 df Au 16.548396 29.246133 18.311449 0.000123 -0.000193 -0.000052 df Au 17.881562 29.354978 8.178932 0.000126 -0.000381 0.000336 df Au 28.953624 15.713502 18.435251 -0.000388 0.000205 -0.000142 df Au 28.481228 14.552957 8.179623 -0.000195 -0.000004 0.000045 df Au 21.206523 10.331297 7.179356 -0.000884 0.000267 -0.000002 df S 19.931845 6.413551 8.856701 0.000632 0.000033 0.000147 df Au 20.844385 7.037239 13.163775 -0.000474 -0.000056 0.000087 df Au 19.432869 9.949706 19.180795 -0.000009 0.000031 0.000082 df S 21.908151 6.658052 17.465846 0.000270 0.000030 -0.000208 df Au 25.252480 25.209483 7.262926 -0.000025 0.000234 -0.000014 df S 29.281110 26.057301 8.955405 -0.000023 0.000020 -0.000032 df Au 28.269003 26.426469 13.271437 0.000499 -0.000390 0.000146 df Au 26.252895 23.750165 19.270491 -0.000669 0.000205 0.000117 df S 27.959926 27.498729 17.571999 0.000076 0.000119 -0.000108 df Au 10.313057 21.253144 7.161449 0.000667 0.000571 -0.000044 df S 7.509468 24.270238 8.864608 -0.000223 0.000064 0.000229 df Au 7.686797 23.173046 13.171592 -0.000174 -0.000338 -0.000128 df Au 10.946956 22.957377 19.226770 -0.000386 0.001099 0.000500 df S 6.882081 22.444264 17.487372 0.000355 -0.000470 -0.000231 df Au 18.877918 18.869687 13.260095 0.000232 0.000138 -0.000154 df C 5.080296 16.125625 7.557061 -0.000259 -0.000037 -0.000069 df C 13.450582 7.594003 6.205364 -0.000219 -0.000118 -0.000010 df C 6.542260 15.786616 20.144870 -0.000012 0.000046 0.000213 df C 13.408499 5.957252 18.830926 0.000094 0.000040 0.000166 df C 5.017026 25.202784 18.472309 -0.000348 -0.000110 -0.000168 df C 4.322785 23.284341 7.897302 -0.000052 -0.000465 -0.000131 df C 14.641735 20.256393 2.746456 -0.000053 0.000199 -0.000210 df C 14.731415 20.776483 23.697271 0.000172 -0.000104 0.000021 df C 10.346391 30.194842 18.648177 0.000107 -0.000151 0.000071 df C 22.310647 31.207374 20.002416 0.000083 0.000143 0.000166 df C 23.426311 32.237311 7.767326 -0.000154 0.000184 -0.000104 df C 11.840655 29.335116 6.233304 0.000056 0.000347 0.000009 df C 22.275554 21.975733 2.822749 0.000076 -0.000117 -0.000146 df C 30.077668 29.304776 8.021231 -0.000440 -0.000030 -0.000409 df C 31.262770 27.629209 18.634598 0.000100 -0.000115 -0.000178 df C 22.530841 21.429503 23.728473 -0.000485 -0.000056 0.000083 df C 32.864461 20.599417 18.898684 -0.000038 -0.000192 0.000138 df C 27.767931 9.747859 20.185271 -0.000013 -0.000071 0.000059 df C 28.156938 8.290957 7.736199 -0.000050 -0.000142 -0.000018 df C 31.576053 19.794009 6.485695 0.000372 0.000024 -0.000149 df C 19.983466 14.585920 2.770730 -0.000083 -0.000038 -0.000205 df C 22.263325 4.066819 7.804908 0.000211 -0.000190 -0.000067 df C 20.369761 3.695017 18.426797 -0.000058 -0.000103 -0.000130 df C 19.230622 14.295137 23.669819 -0.000017 -0.000160 -0.000018 df H 4.305233 14.603368 6.381056 0.000086 -0.000015 0.000026 df H 6.252885 17.391333 6.408298 0.000002 0.000000 0.000018 df H 3.528138 17.184924 8.433116 0.000055 0.000091 -0.000001 df H 13.102780 7.056972 8.174317 0.000117 0.000025 0.000035 df H 15.217536 6.725809 5.557069 0.000017 0.000024 0.000037 df H 11.870792 6.995838 5.003442 0.000109 0.000008 -0.000060 df H 5.640436 14.371450 21.363329 -0.000008 -0.000046 -0.000083 df H 5.966777 15.506524 18.175568 -0.000023 0.000032 -0.000026 df H 6.024133 17.699984 20.750923 0.000019 0.000012 -0.000042 df H 14.121511 4.215188 17.960059 -0.000031 -0.000011 0.000006 df H 11.789881 5.507934 20.047813 -0.000011 0.000010 -0.000000 df H 14.903382 6.871116 19.938174 -0.000028 -0.000010 0.000003 df H 4.896580 25.178796 20.542224 0.000117 0.000080 -0.000019 df H 3.124057 24.998657 17.650611 0.000090 0.000028 -0.000000 df H 5.879776 26.969260 17.835811 0.000055 0.000039 0.000133 df H 3.888255 21.383092 8.574978 -0.000045 0.000047 0.000169 df H 4.235212 23.345441 5.826914 -0.000034 0.000072 0.000008 df H 2.980519 24.646823 8.698630 -0.000036 0.000088 -0.000132 df H 13.307125 20.630384 1.203834 0.000014 -0.000053 0.000012 df H 16.225430 19.119064 2.043066 -0.000003 -0.000021 0.000010 df H 15.335239 22.039880 3.538356 0.000106 -0.000063 0.000057 df H 16.644781 20.564144 24.465195 -0.000016 0.000060 0.000027 df H 14.080227 18.984146 22.890509 -0.000106 0.000023 0.000024 df H 13.439203 21.394311 25.196273 -0.000052 0.000013 0.000014 df H 10.355195 28.466122 19.791427 -0.000023 0.000012 -0.000025 df H 8.507238 30.433750 17.719237 -0.000054 0.000090 0.000014 df H 10.731423 31.845289 19.843234 -0.000032 0.000036 -0.000021 df H 22.311592 31.772829 18.010789 0.000000 0.000036 -0.000029 df H 24.239450 30.710659 20.577381 0.000019 -0.000044 -0.000132 df H 21.580124 32.748168 21.182985 -0.000050 0.000016 -0.000072 df H 22.501960 33.667535 6.584066 0.000005 -0.000028 0.000034 df H 23.960609 30.595322 6.620422 0.000081 -0.000023 0.000060 df H 25.106178 33.061440 8.662011 0.000050 -0.000084 0.000014 df H 10.215210 28.243164 5.552968 -0.000049 -0.000044 0.000081 df H 12.124870 31.015552 5.053034 -0.000038 -0.000111 -0.000068 df H 11.528228 29.880169 8.206150 -0.000036 -0.000073 0.000008 df H 23.405225 22.932677 1.371127 0.000032 -0.000003 0.000042 df H 20.510557 21.278817 1.987967 -0.000010 0.000019 0.000027 df H 23.356663 20.410403 3.639848 -0.000041 -0.000003 0.000003 df H 30.250504 29.354133 5.955382 0.000258 -0.000067 0.000059 df H 31.901238 29.773597 8.891367 0.000004 0.000086 0.000093 df H 28.636146 30.643278 8.650872 0.000133 0.000029 0.000183 df H 32.117300 29.328795 17.808511 -0.000035 -0.000022 0.000051 df H 32.312199 25.952563 18.040803 -0.000008 -0.000038 0.000022 df H 31.262959 27.772938 20.703414 0.000022 0.000028 0.000004 df H 21.424761 19.846349 24.481700 0.000090 0.000001 0.000020 df H 21.274395 22.872406 22.937110 0.000159 0.000108 0.000023 df H 23.697482 22.250978 25.233839 0.000046 -0.000013 0.000043 df H 34.047954 22.052900 18.010370 -0.000004 0.000064 0.000010 df H 34.035235 19.417877 20.137880 0.000011 0.000001 -0.000046 df H 31.337357 21.483456 19.986004 0.000005 0.000081 -0.000063 df H 28.291014 9.410271 18.210737 0.000032 -0.000001 -0.000003 df H 26.381601 8.329000 20.787313 -0.000009 0.000007 -0.000043 df H 29.447882 9.671150 21.398973 0.000024 0.000011 -0.000022 df H 27.941286 6.436957 8.640110 0.000008 0.000031 0.000010 df H 29.886020 8.306949 6.591734 0.000023 -0.000046 0.000032 df H 26.508024 8.702796 6.549736 0.000012 0.000063 0.000017 df H 31.509338 21.764274 5.846203 -0.000092 -0.000028 0.000052 df H 32.905183 18.704020 5.326195 -0.000060 -0.000018 0.000067 df H 32.142981 19.736975 8.475933 -0.000051 0.000068 0.000025 df H 20.313169 13.213288 1.251580 -0.000021 -0.000007 0.000026 df H 20.212475 16.509793 2.036022 -0.000024 0.000026 0.000036 df H 18.081065 14.338626 3.549963 -0.000005 0.000084 0.000030 df H 22.178971 3.972039 5.735417 0.000010 0.000053 -0.000002 df H 21.709209 2.241405 8.617733 -0.000044 0.000038 -0.000065 df H 24.172618 4.563540 8.415288 -0.000054 0.000004 -0.000026 df H 20.516766 3.541806 20.489671 0.000053 0.000016 -0.000018 df H 21.401355 2.137793 17.526591 0.000017 0.000022 -0.000020 df H 18.386295 3.658013 17.850683 -0.000006 0.000066 0.000100 df H 21.064442 14.808475 22.857024 -0.000013 0.000075 0.000014 df H 19.477831 12.820122 25.105344 0.000050 -0.000020 -0.000024 df H 18.332175 15.958652 24.522002 -0.000026 0.000052 0.000053 df binding energy -20.8665153Ha -567.80701eV -13094.198kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.3970723Ha Electrostatic = -1.7488024Ha Exchange-correlation = 7.3725121Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3990751Ha ===================== Total DFT-D energy = -18979.0489254Ha Total Energy Binding E Time Iter Ef -18979.048925Ha -20.8665153Ha 29.6m 14 Df binding energy extrapolated to T=0K -20.8665153 Ha -567.80701 eV Evaluating last optimization step: Predicted energy change = -0.193E-04 Ha Actual energy change = -0.255E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.925592 11.226422 9.379370 2 S 7.870696 12.318244 11.265151 3 Au 8.409935 9.794688 4.616132 4 S 6.887994 9.710132 2.729142 5 Au 9.529698 12.870638 7.019596 6 Au 11.351977 13.599630 9.006567 7 Au 7.585351 12.944889 5.009914 8 Au 7.696212 8.155389 6.977355 9 Au 6.159148 9.398398 8.950714 10 Au 8.676613 6.440939 5.020315 11 Au 12.314732 11.863154 7.081853 12 Au 14.732750 10.846494 7.763243 13 Au 11.800385 14.403904 6.290679 14 Au 13.772454 10.636490 5.067356 15 Au 7.203435 11.064783 7.000177 16 S 5.282644 8.191754 10.848064 17 S 15.032368 9.760399 3.196511 18 Au 12.740213 8.950655 7.039845 19 Au 11.552432 10.223783 9.415028 20 S 13.044628 10.652556 11.269328 21 Au 10.647138 11.501534 4.664967 22 S 11.322333 12.864533 2.774463 23 Au 12.429699 6.986249 8.995711 24 S 11.236981 16.586651 5.454780 25 S 10.749468 15.034181 10.856195 26 Au 10.459903 7.059693 7.044047 27 S 13.918146 6.810763 10.891910 28 Au 12.912098 6.217572 6.278344 29 S 15.084301 5.628210 5.434540 30 S 16.726853 9.842726 8.653762 31 Au 8.368235 5.477897 7.714197 32 S 6.506666 4.243766 8.608915 33 S 7.307487 5.838300 3.115949 34 S 7.752666 14.455955 3.129837 35 Au 9.361893 8.452464 9.383824 36 S 9.027060 6.931239 11.237159 37 Au 11.007867 8.712683 4.655278 38 S 11.865110 7.474241 2.754660 39 Au 6.887459 13.665031 7.703290 40 Au 5.247851 9.369278 6.223343 41 S 3.662712 7.769426 5.356665 42 S 6.749875 15.910754 8.547458 43 Au 5.876290 6.225715 9.704842 44 Au 5.487737 6.777471 4.262432 45 Au 8.757034 15.476387 9.690002 46 Au 9.462515 15.533985 4.328104 47 Au 15.321598 8.315227 9.755515 48 Au 15.071617 7.701093 4.328470 49 Au 11.222008 5.467087 3.799152 50 S 10.547478 3.393905 4.686764 51 Au 11.030373 3.723946 6.965970 52 Au 10.283432 5.265158 10.150040 53 S 11.593294 3.523289 9.242528 54 Au 13.363037 13.340284 3.843375 55 S 15.494896 13.788930 4.738996 56 Au 14.959312 13.984285 7.022942 57 Au 13.892433 12.568046 10.197505 58 S 14.795756 14.551701 9.298701 59 Au 5.457435 11.246679 3.789676 60 S 3.973839 12.843257 4.690948 61 Au 4.067678 12.262648 6.970106 62 Au 5.792880 12.148521 10.174369 63 S 3.641841 11.876993 9.253919 64 Au 9.989764 9.985408 7.016940 65 C 2.688377 8.533313 3.999024 66 C 7.117742 4.018573 3.283737 67 C 3.462015 8.353917 10.660206 68 C 7.095472 3.152442 9.964897 69 C 2.654896 13.336739 9.775125 70 C 2.287519 12.321542 4.179072 71 C 7.748073 10.719221 1.453362 72 C 7.795529 10.994441 12.540056 73 C 5.475075 15.978422 9.868190 74 C 11.806286 16.514231 10.584823 75 C 12.396670 17.059251 4.110292 76 C 6.265805 15.523475 3.298522 77 C 11.787716 11.629057 1.493734 78 C 15.916416 15.507420 4.244653 79 C 16.543545 14.620748 9.861004 80 C 11.922808 11.340004 12.556567 81 C 17.391124 10.900742 10.000753 82 C 14.694156 5.158345 10.681586 83 C 14.900010 4.387386 4.093820 84 C 16.709328 10.474538 3.432082 85 C 10.574795 7.718536 1.466207 86 C 11.781244 2.152068 4.130179 87 C 10.779214 1.955319 9.751041 88 C 10.176407 7.564661 12.525529 89 H 2.278231 7.727770 3.376710 90 H 3.308884 9.203097 3.391125 91 H 1.867010 9.093870 4.462613 92 H 6.933692 3.734389 4.325662 93 H 8.052773 3.559145 2.940674 94 H 6.281753 3.702038 2.647708 95 H 2.984790 7.605044 11.304987 96 H 3.157482 8.205699 9.618096 97 H 3.187834 9.366428 10.980915 98 H 7.472782 2.230581 9.504054 99 H 6.238936 2.914673 10.608846 100 H 7.886530 3.636038 10.550827 101 H 2.591158 13.324045 10.870477 102 H 1.653180 13.228720 9.340301 103 H 3.111444 14.271518 9.438304 104 H 2.057576 11.315445 4.537683 105 H 2.241178 12.353875 3.083470 106 H 1.577223 13.042537 4.603117 107 H 7.041827 10.917129 0.637042 108 H 8.586128 10.117373 1.081144 109 H 8.115059 11.663002 1.872417 110 H 8.808039 10.882076 12.946424 111 H 7.450935 10.045978 12.113136 112 H 7.111720 11.321382 13.333293 113 H 5.479733 15.063623 10.473172 114 H 4.501836 16.104847 9.376616 115 H 5.678824 16.851801 10.500587 116 H 11.806786 16.813457 9.530899 117 H 12.826964 16.251381 10.889081 118 H 11.419710 17.329584 11.209553 119 H 11.907524 17.816092 3.484137 120 H 12.679408 16.190347 3.503377 121 H 13.285617 17.495361 4.583739 122 H 5.405656 14.945639 2.938504 123 H 6.416205 16.412723 2.673951 124 H 6.100476 15.811905 4.342507 125 H 12.385512 12.135450 0.725569 126 H 10.853720 11.260265 1.051987 127 H 12.359814 10.800720 1.926125 128 H 16.007877 15.533538 3.151453 129 H 16.881408 15.755509 4.705109 130 H 15.153596 16.215724 4.577844 131 H 16.995743 15.520130 9.423858 132 H 17.098879 13.733505 9.546782 133 H 16.543645 14.696806 10.955775 134 H 11.337495 10.502236 12.955158 135 H 11.257925 12.103556 12.137796 136 H 12.540168 11.774710 13.353173 137 H 18.017401 11.669892 9.530677 138 H 18.010671 10.275498 10.656507 139 H 16.583015 11.368555 10.576138 140 H 14.970960 4.979701 9.636707 141 H 13.960542 4.407517 11.000172 142 H 15.583148 5.117752 11.323849 143 H 14.785892 3.406291 4.572149 144 H 15.815000 4.395848 3.488196 145 H 14.027442 4.605321 3.465971 146 H 16.674024 11.517158 3.093677 147 H 17.412673 9.897741 2.818501 148 H 17.009333 10.444358 4.485270 149 H 10.749266 6.992171 0.662308 150 H 10.695981 8.736606 1.077417 151 H 9.568088 7.587674 1.878559 152 H 11.736606 2.101912 3.035052 153 H 11.488019 1.186101 4.560308 154 H 12.791598 2.414921 4.453179 155 H 10.857005 1.874243 10.842667 156 H 11.325109 1.131272 9.274673 157 H 9.729609 1.935737 9.446175 158 H 11.146822 7.836308 12.095416 159 H 10.307224 6.784116 13.285176 160 H 9.700969 8.444955 12.976484 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.165E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.105205 Norm of Displacement of Cartesian Coordinates: 0.104221 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 69 -18979.0489254 -0.0000255 0.000299 0.019833 Step 69 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.255322E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.298674E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.198332E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.649612Ha -20.4672020Ha 1.51E-02 29.7m 1 Ef -18978.642430Ha -20.4600201Ha 1.18E-02 29.7m 2 Ef -18978.650534Ha -20.4681245Ha 2.43E-03 29.7m 3 Ef -18978.649905Ha -20.4674953Ha 1.17E-03 29.7m 4 Ef -18978.649818Ha -20.4674077Ha 8.19E-04 29.8m 5 Ef -18978.649782Ha -20.4673719Ha 5.56E-04 29.8m 6 Ef -18978.649782Ha -20.4673719Ha 9.03E-05 29.8m 7 Ef -18978.649802Ha -20.4673923Ha 3.84E-05 29.8m 8 Ef -18978.649807Ha -20.4673965Ha 1.80E-05 29.8m 9 Ef -18978.649808Ha -20.4673978Ha 1.09E-05 29.9m 10 Ef -18978.649809Ha -20.4673988Ha 6.23E-06 29.9m 11 Ef -18978.649810Ha -20.4674000Ha 2.17E-06 29.9m 12 Ef -18978.649811Ha -20.4674005Ha 9.25E-07 29.9m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16657Ha -4.532eV Energy of Lowest Unoccupied Molecular Orbital: -0.11464Ha -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 16.870305 21.213876 17.725167 -0.000493 -0.001214 0.000303 df S 14.871667 23.278381 21.287142 0.000305 0.000274 -0.000415 df Au 15.891157 18.508719 8.721708 0.000550 0.000914 -0.000386 df S 13.015774 18.352804 5.154887 -0.000493 -0.000798 0.000198 df Au 18.009270 24.320886 13.266142 0.000167 -0.000165 0.000099 df Au 21.452396 25.699982 17.021460 0.001385 0.002734 0.000661 df Au 14.335223 24.462911 9.467916 -0.002251 0.001600 -0.000967 df Au 14.542961 15.411438 13.186369 -0.000053 0.000153 -0.000067 df Au 11.639150 17.762967 16.916178 -0.003670 -0.000678 0.001027 df Au 16.395843 12.174066 9.486893 -0.001153 -0.002462 -0.000810 df Au 23.269953 22.418130 13.383822 0.000113 0.000360 0.000179 df Au 27.839385 20.495811 14.669931 -0.003164 -0.000903 0.001325 df Au 22.301358 27.218633 11.889593 -0.001973 -0.003186 -0.000880 df Au 26.023188 20.100855 9.575354 0.002906 0.000721 -0.001044 df Au 13.613268 20.910259 13.229158 0.000102 0.000149 -0.000194 df S 9.986798 15.481251 20.502150 -0.000319 -0.000248 0.000263 df S 28.401682 18.443717 6.038974 0.000215 -0.000086 -0.000049 df Au 24.076034 16.912204 13.302107 -0.000127 0.000120 -0.000058 df Au 21.830745 19.315988 17.791029 -0.000780 0.001172 0.000372 df S 24.649517 20.132076 21.296065 0.001107 -0.000692 -0.000529 df Au 20.118383 21.734401 8.815871 0.000659 -0.000905 -0.000189 df S 21.396385 24.311477 5.244690 -0.000552 0.000448 0.000309 df Au 23.490429 13.199891 16.999880 0.002311 -0.002784 0.000825 df S 21.239014 31.343269 10.310169 0.000353 0.000193 -0.000201 df S 20.315206 28.408664 20.517293 -0.000098 0.000024 0.000109 df Au 19.768447 13.339447 13.310794 -0.000022 -0.000448 -0.000072 df S 26.296643 12.869407 20.585447 -0.000032 0.000239 0.000170 df Au 24.400513 11.748672 11.862929 -0.002301 0.003101 -0.000788 df S 28.505248 10.634154 10.268536 -0.000066 -0.000176 -0.000322 df S 31.606361 18.596683 16.357367 0.000429 0.000078 0.000113 df Au 15.815261 10.353381 14.576682 0.001073 0.002669 0.001150 df S 12.297015 8.021937 16.265475 -0.000056 -0.000154 0.000085 df S 13.813676 11.038075 5.883280 -0.000309 -0.000171 -0.000011 df S 14.654721 27.318778 5.916246 -0.000090 -0.000003 -0.000222 df Au 17.688641 15.971145 17.730260 0.000879 0.000247 0.000581 df S 17.058954 13.097544 21.235167 -0.000390 -0.000317 -0.000472 df Au 20.800898 16.465082 8.797446 -0.001570 -0.000127 -0.000420 df S 22.418398 14.123351 5.205186 0.001388 -0.000153 0.000443 df Au 13.016454 25.824488 14.555764 0.001761 -0.001422 0.001317 df Au 9.917349 17.705392 11.762592 0.004246 0.000591 -0.001175 df S 6.925231 14.680215 10.122859 0.000105 -0.000136 -0.000176 df S 12.758284 30.066545 16.153198 0.000297 0.000007 -0.000109 df Au 11.107489 11.766199 18.339397 0.000551 0.000348 -0.000348 df Au 10.374895 12.810437 8.053065 0.000108 0.000146 0.000140 df Au 16.548694 29.244733 18.313873 -0.000032 -0.000213 -0.000141 df Au 17.883889 29.355611 8.181896 0.000069 -0.000438 0.000296 df Au 28.950004 15.712095 18.439761 -0.000446 0.000198 -0.000162 df Au 28.477294 14.551647 8.177444 -0.000218 0.000063 0.000055 df Au 21.203279 10.331201 7.178918 -0.000931 0.000402 -0.000012 df S 19.929935 6.413180 8.857845 0.000664 0.000019 0.000095 df Au 20.846919 7.034972 13.163989 -0.000442 -0.000107 0.000036 df Au 19.430968 9.949211 19.180944 -0.000117 0.000115 0.000118 df S 21.908292 6.658043 17.467223 0.000263 0.000020 -0.000150 df Au 25.251830 25.210317 7.264351 -0.000163 0.000232 -0.000057 df S 29.281476 26.053885 8.958345 0.000001 0.000042 -0.000026 df Au 28.266516 26.426183 13.273801 0.000413 -0.000372 0.000289 df Au 26.251261 23.752723 19.271175 -0.000738 0.000284 0.000099 df S 27.959981 27.500507 17.572571 0.000251 0.000040 -0.000221 df Au 10.314153 21.255484 7.161553 0.000736 0.000552 -0.000053 df S 7.510268 24.272033 8.865279 -0.000270 -0.000035 0.000324 df Au 7.684347 23.175374 13.171157 -0.000183 -0.000312 -0.000122 df Au 10.945993 22.957162 19.226803 -0.000280 0.001094 0.000565 df S 6.881292 22.443956 17.485432 0.000299 -0.000409 -0.000334 df Au 18.877716 18.867660 13.259720 0.000248 0.000077 -0.000117 df C 5.082522 16.128006 7.561115 -0.000188 0.000046 -0.000031 df C 13.456472 7.599509 6.194775 -0.000048 -0.000012 -0.000061 df C 6.546258 15.786869 20.151152 0.000031 -0.000042 0.000128 df C 13.409664 5.953786 18.822998 0.000083 0.000030 0.000237 df C 5.013540 25.198991 18.473919 -0.000166 -0.000014 -0.000208 df C 4.323937 23.290878 7.892856 -0.000119 -0.000218 -0.000126 df C 14.641770 20.261041 2.745418 0.000032 0.000200 -0.000226 df C 14.730949 20.777606 23.697168 0.000077 -0.000090 0.000075 df C 10.343687 30.190749 18.643550 0.000100 -0.000169 0.000083 df C 22.312882 31.205086 20.006149 0.000048 0.000127 0.000074 df C 23.430882 32.233069 7.769392 -0.000181 0.000045 -0.000018 df C 11.842485 29.332736 6.231818 0.000005 0.000248 0.000024 df C 22.277332 21.979993 2.821357 0.000127 -0.000093 -0.000244 df C 30.084782 29.299384 8.022566 -0.000275 0.000019 -0.000287 df C 31.262255 27.634766 18.634311 0.000001 -0.000056 -0.000208 df C 22.528799 21.430383 23.727472 -0.000340 -0.000027 0.000098 df C 32.860111 20.603252 18.897303 -0.000024 -0.000162 0.000067 df C 27.764361 9.745736 20.194661 0.000046 -0.000240 -0.000041 df C 28.159116 8.285123 7.739865 -0.000011 -0.000054 0.000049 df C 31.569812 19.793900 6.481436 0.000189 0.000062 -0.000131 df C 19.976572 14.589804 2.775011 -0.000158 -0.000036 -0.000066 df C 22.257540 4.063536 7.805416 0.000136 -0.000207 0.000035 df C 20.372194 3.694009 18.427909 -0.000059 0.000001 -0.000068 df C 19.231808 14.296350 23.668455 -0.000025 -0.000091 0.000097 df H 4.314338 14.609071 6.376192 0.000066 -0.000012 -0.000019 df H 6.252026 17.403219 6.420018 -0.000005 -0.000024 0.000036 df H 3.525195 17.176560 8.440929 0.000051 0.000004 0.000027 df H 13.104965 7.059519 8.162247 0.000052 0.000025 0.000020 df H 15.224353 6.732379 5.547964 -0.000004 0.000036 0.000050 df H 11.878010 7.002466 4.990430 0.000070 0.000012 -0.000029 df H 5.646319 14.371561 21.370844 0.000007 -0.000010 -0.000027 df H 5.968407 15.508335 18.182400 0.000001 0.000072 -0.000024 df H 6.028217 17.699668 20.759295 0.000002 0.000010 -0.000015 df H 14.130397 4.217592 17.946810 -0.000048 -0.000015 -0.000003 df H 11.788960 5.493534 20.033032 -0.000020 -0.000005 -0.000034 df H 14.899412 6.867857 19.936967 0.000011 -0.000013 -0.000040 df H 4.882879 25.164223 20.543218 0.000037 0.000015 0.000000 df H 3.123668 24.998297 17.643718 0.000038 0.000001 0.000023 df H 5.879053 26.967926 17.848468 0.000053 0.000013 0.000110 df H 3.888058 21.387774 8.564658 -0.000019 0.000023 0.000106 df H 4.239128 23.354851 5.822441 0.000001 -0.000042 0.000004 df H 2.981480 24.651591 8.696442 -0.000014 0.000046 -0.000084 df H 13.307105 20.634449 1.202706 -0.000005 -0.000053 0.000036 df H 16.226138 19.124557 2.042440 -0.000021 -0.000019 0.000018 df H 15.333346 22.044945 3.537873 0.000067 -0.000065 0.000047 df H 16.645767 20.562562 24.460453 -0.000030 0.000043 -0.000004 df H 14.076378 18.986070 22.891419 -0.000073 0.000039 -0.000004 df H 13.443621 21.397455 25.199309 0.000018 0.000035 0.000014 df H 10.357822 28.465261 19.791674 -0.000017 0.000005 -0.000028 df H 8.505887 30.417697 17.708933 -0.000020 0.000088 0.000001 df H 10.717325 31.846592 19.834584 -0.000079 0.000039 -0.000033 df H 22.316006 31.770471 18.014599 0.000010 0.000005 -0.000016 df H 24.240915 30.708265 20.583599 0.000011 -0.000022 -0.000087 df H 21.582039 32.745620 21.186851 -0.000014 -0.000007 -0.000030 df H 22.507557 33.663165 6.584995 0.000011 -0.000001 0.000027 df H 23.964708 30.590353 6.623307 0.000074 -0.000011 0.000046 df H 25.110788 33.057820 8.663530 0.000036 -0.000043 0.000008 df H 10.219679 28.240390 5.546049 -0.000028 -0.000027 0.000054 df H 12.127707 31.015296 5.054714 -0.000029 -0.000101 -0.000065 df H 11.525574 29.874861 8.204727 -0.000025 -0.000068 0.000008 df H 23.408959 22.938543 1.372404 0.000016 -0.000008 0.000042 df H 20.512907 21.285037 1.983677 -0.000005 0.000007 0.000009 df H 23.356505 20.412954 3.637845 -0.000059 -0.000015 0.000036 df H 30.259285 29.346341 5.956717 0.000223 -0.000062 0.000039 df H 31.908055 29.766407 8.893875 -0.000018 0.000074 0.000054 df H 28.643521 30.639836 8.648574 0.000086 -0.000021 0.000122 df H 32.114125 29.336206 17.809201 -0.000035 -0.000018 0.000042 df H 32.313987 25.960210 18.038655 -0.000027 -0.000031 0.000029 df H 31.263954 27.776348 20.703341 0.000057 0.000013 0.000031 df H 21.429267 19.845730 24.487132 0.000056 0.000017 -0.000004 df H 21.265311 22.865248 22.932801 0.000116 0.000043 -0.000002 df H 23.694065 22.261592 25.228354 0.000035 -0.000040 0.000030 df H 34.036729 22.059128 18.004029 -0.000028 0.000058 -0.000001 df H 34.037296 19.427823 20.136356 0.000004 0.000008 -0.000024 df H 31.332465 21.484256 19.986423 0.000005 0.000069 -0.000044 df H 28.292174 9.406780 18.221760 0.000031 0.000040 0.000012 df H 26.376213 8.328187 20.795538 -0.000016 0.000022 0.000000 df H 29.440736 9.671179 21.413492 0.000006 0.000027 0.000025 df H 27.956695 6.431754 8.648475 -0.000009 0.000059 0.000049 df H 29.883555 8.307753 6.588478 0.000012 -0.000031 0.000018 df H 26.503980 8.685592 6.558372 0.000024 0.000009 0.000026 df H 31.502319 21.763788 5.841181 -0.000085 -0.000066 0.000040 df H 32.898925 18.704257 5.321335 -0.000024 -0.000026 0.000055 df H 32.138753 19.737480 8.471122 -0.000031 0.000047 0.000020 df H 20.310629 13.227817 1.247012 0.000004 0.000011 -0.000028 df H 20.198239 16.518474 2.050908 -0.000014 0.000016 0.000012 df H 18.075652 14.331333 3.553961 0.000026 0.000082 0.000019 df H 22.159137 3.954959 5.736964 0.000020 0.000030 -0.000030 df H 21.712085 2.242349 8.633565 -0.000054 0.000041 -0.000054 df H 24.170724 4.566973 8.398897 -0.000033 0.000026 -0.000061 df H 20.518553 3.540700 20.490792 0.000068 0.000003 -0.000026 df H 21.404998 2.137196 17.528113 -0.000004 -0.000020 -0.000040 df H 18.389193 3.654662 17.850423 0.000015 0.000030 0.000056 df H 21.066157 14.806179 22.854629 -0.000013 0.000051 -0.000009 df H 19.477369 12.823051 25.105868 0.000048 -0.000009 -0.000056 df H 18.334692 15.961779 24.517757 -0.000012 0.000010 0.000024 df binding energy -20.8665386Ha -567.80765eV -13094.212kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.3906957Ha Electrostatic = -1.7559742Ha Exchange-correlation = 7.3733471Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3991381Ha ===================== Total DFT-D energy = -18979.0489486Ha Total Energy Binding E Time Iter Ef -18979.048949Ha -20.8665386Ha 30.0m 14 Df binding energy extrapolated to T=0K -20.8665386 Ha -567.80765 eV Evaluating last optimization step: Predicted energy change = -0.165E-04 Ha Actual energy change = -0.232E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.927381 11.225900 9.379754 2 S 7.869747 12.318389 11.264671 3 Au 8.409238 9.794392 4.615329 4 S 6.887651 9.711886 2.727849 5 Au 9.530095 12.870059 7.020140 6 Au 11.352119 13.599845 9.007369 7 Au 7.585873 12.945215 5.010205 8 Au 7.695804 8.155382 6.977926 9 Au 6.159173 9.399757 8.951656 10 Au 8.676306 6.442238 5.020247 11 Au 12.313929 11.863163 7.082413 12 Au 14.731968 10.845916 7.762993 13 Au 11.801370 14.403480 6.291701 14 Au 13.770878 10.636914 5.067059 15 Au 7.203831 11.065233 7.000569 16 S 5.284786 8.192325 10.849271 17 S 15.029523 9.759995 3.195688 18 Au 12.740488 8.949553 7.039172 19 Au 11.552333 10.221581 9.414607 20 S 13.043963 10.653436 11.269393 21 Au 10.646190 11.501350 4.665158 22 S 11.322480 12.865079 2.775370 23 Au 12.430600 6.985082 8.995949 24 S 11.239202 16.586144 5.455907 25 S 10.750344 15.033218 10.857284 26 Au 10.461012 7.058931 7.043769 27 S 13.915584 6.810197 10.893350 28 Au 12.912196 6.217129 6.277592 29 S 15.084328 5.627352 5.433875 30 S 16.725366 9.840941 8.655946 31 Au 8.369076 5.478773 7.713648 32 S 6.507300 4.245026 8.607319 33 S 7.309883 5.841098 3.113298 34 S 7.754944 14.456475 3.130743 35 Au 9.360426 8.451566 9.382450 36 S 9.027210 6.930922 11.237167 37 Au 11.007361 8.712946 4.655408 38 S 11.863305 7.473756 2.754466 39 Au 6.888011 13.665730 7.702579 40 Au 5.248035 9.369290 6.224496 41 S 3.664674 7.768435 5.356786 42 S 6.751393 15.910530 8.547904 43 Au 5.877830 6.226405 9.704791 44 Au 5.490158 6.778991 4.261499 45 Au 8.757192 15.475646 9.691284 46 Au 9.463746 15.534320 4.329673 47 Au 15.319683 8.314483 9.757901 48 Au 15.069535 7.700400 4.327317 49 Au 11.220292 5.467036 3.798920 50 S 10.546467 3.393709 4.687369 51 Au 11.031714 3.722747 6.966083 52 Au 10.282426 5.264896 10.150118 53 S 11.593369 3.523285 9.243257 54 Au 13.362693 13.340725 3.844129 55 S 15.495090 13.787122 4.740552 56 Au 14.957996 13.984134 7.024193 57 Au 13.891569 12.569400 10.197867 58 S 14.795785 14.552641 9.299004 59 Au 5.458015 11.247917 3.789730 60 S 3.974263 12.844207 4.691303 61 Au 4.066381 12.263880 6.969876 62 Au 5.792370 12.148407 10.174386 63 S 3.641423 11.876830 9.252892 64 Au 9.989657 9.984336 7.016742 65 C 2.689555 8.534573 4.001170 66 C 7.120858 4.021487 3.278134 67 C 3.464131 8.354051 10.663530 68 C 7.096089 3.150608 9.960702 69 C 2.653051 13.334732 9.775977 70 C 2.288129 12.325002 4.176720 71 C 7.748091 10.721681 1.452813 72 C 7.795283 10.995035 12.540001 73 C 5.473643 15.976256 9.865742 74 C 11.807469 16.513020 10.586798 75 C 12.399089 17.057006 4.111385 76 C 6.266773 15.522216 3.297736 77 C 11.788657 11.631311 1.492998 78 C 15.920181 15.504566 4.245359 79 C 16.543273 14.623688 9.860853 80 C 11.921727 11.340470 12.556037 81 C 17.388822 10.902771 10.000022 82 C 14.692267 5.157222 10.686554 83 C 14.901163 4.384298 4.095760 84 C 16.706025 10.474481 3.429828 85 C 10.571147 7.720592 1.468472 86 C 11.778183 2.150331 4.130448 87 C 10.780501 1.954785 9.751629 88 C 10.177034 7.565303 12.524807 89 H 2.283049 7.730788 3.374136 90 H 3.308430 9.209387 3.397327 91 H 1.865453 9.089444 4.466747 92 H 6.934849 3.735736 4.319275 93 H 8.056381 3.562622 2.935856 94 H 6.285572 3.705545 2.640822 95 H 2.987903 7.605102 11.308963 96 H 3.158345 8.206658 9.621712 97 H 3.189995 9.366261 10.985346 98 H 7.477484 2.231854 9.497043 99 H 6.238449 2.907053 10.601024 100 H 7.884429 3.634313 10.550189 101 H 2.583908 13.316333 10.871003 102 H 1.652974 13.228529 9.336654 103 H 3.111061 14.270812 9.445002 104 H 2.057471 11.317923 4.532222 105 H 2.243250 12.358855 3.081103 106 H 1.577731 13.045060 4.601959 107 H 7.041817 10.919280 0.636444 108 H 8.586503 10.120280 1.080813 109 H 8.114057 11.665683 1.872162 110 H 8.808560 10.881239 12.943914 111 H 7.448898 10.046996 12.113617 112 H 7.114058 11.323046 13.334900 113 H 5.481123 15.063167 10.473303 114 H 4.501121 16.096352 9.371164 115 H 5.671364 16.852491 10.496010 116 H 11.809122 16.812209 9.532916 117 H 12.827740 16.250114 10.892371 118 H 11.420723 17.328236 11.211599 119 H 11.910486 17.813780 3.484629 120 H 12.681578 16.187718 3.504903 121 H 13.288057 17.493445 4.584543 122 H 5.408021 14.944171 2.934843 123 H 6.417706 16.412588 2.674839 124 H 6.099071 15.809095 4.341754 125 H 12.387487 12.138554 0.726245 126 H 10.854963 11.263556 1.049717 127 H 12.359730 10.802070 1.925065 128 H 16.012524 15.529415 3.152159 129 H 16.885015 15.751704 4.706436 130 H 15.157499 16.213903 4.576628 131 H 16.994063 15.524052 9.424223 132 H 17.099826 13.737551 9.545645 133 H 16.544172 14.698611 10.955736 134 H 11.339880 10.501908 12.958032 135 H 11.253118 12.099768 12.135516 136 H 12.538359 11.780327 13.350270 137 H 18.011461 11.673188 9.527322 138 H 18.011761 10.280761 10.655701 139 H 16.580427 11.368979 10.576360 140 H 14.971574 4.977854 9.642540 141 H 13.957691 4.407087 11.004525 142 H 15.579366 5.117768 11.331532 143 H 14.794046 3.403538 4.576576 144 H 15.813696 4.396273 3.486472 145 H 14.025302 4.596217 3.470541 146 H 16.670309 11.516901 3.091020 147 H 17.409361 9.897867 2.815929 148 H 17.007096 10.444625 4.482725 149 H 10.747922 6.999859 0.659890 150 H 10.688448 8.741200 1.085294 151 H 9.565223 7.583815 1.880675 152 H 11.726111 2.092874 3.035871 153 H 11.489541 1.186600 4.568686 154 H 12.790596 2.416738 4.444505 155 H 10.857951 1.873658 10.843260 156 H 11.327037 1.130956 9.275478 157 H 9.731142 1.933964 9.446037 158 H 11.147730 7.835092 12.094149 159 H 10.306980 6.785667 13.285453 160 H 9.702301 8.446610 12.974239 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.155E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.092390 Norm of Displacement of Cartesian Coordinates: 0.093706 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 70 -18979.0489486 -0.0000232 0.000277 0.023192 Step 70 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.232442E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.277186E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.231920E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.649635Ha -20.4672252Ha 1.51E-02 30.1m 1 Ef -18978.642423Ha -20.4600132Ha 1.18E-02 30.1m 2 Ef -18978.650538Ha -20.4681283Ha 2.43E-03 30.1m 3 Ef -18978.649903Ha -20.4674933Ha 1.17E-03 30.2m 4 Ef -18978.649816Ha -20.4674059Ha 8.21E-04 30.2m 5 Ef -18978.649780Ha -20.4673696Ha 5.58E-04 30.2m 6 Ef -18978.649779Ha -20.4673691Ha 9.03E-05 30.2m 7 Ef -18978.649799Ha -20.4673894Ha 3.84E-05 30.2m 8 Ef -18978.649804Ha -20.4673936Ha 1.81E-05 30.3m 9 Ef -18978.649805Ha -20.4673950Ha 1.09E-05 30.3m 10 Ef -18978.649806Ha -20.4673959Ha 6.43E-06 30.3m 11 Ef -18978.649807Ha -20.4673971Ha 2.22E-06 30.3m 12 Ef -18978.649808Ha -20.4673976Ha 9.48E-07 30.3m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16653Ha -4.531eV 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 16.873851 21.212721 17.726471 -0.000362 -0.001280 0.000275 df S 14.871235 23.278508 21.286730 0.000226 0.000260 -0.000391 df Au 15.890164 18.507418 8.721277 0.000531 0.000911 -0.000438 df S 13.016096 18.354092 5.153095 -0.000516 -0.000751 0.000160 df Au 18.009888 24.319812 13.267294 0.000153 -0.000180 0.000081 df Au 21.452927 25.700123 17.023752 0.001432 0.002764 0.000785 df Au 14.335874 24.462489 9.468433 -0.002295 0.001615 -0.000990 df Au 14.542323 15.411001 13.188018 -0.000010 0.000096 -0.000050 df Au 11.638351 17.765326 16.918343 -0.003728 -0.000629 0.001126 df Au 16.395887 12.175685 9.487271 -0.001164 -0.002481 -0.000822 df Au 23.269241 22.417812 13.384986 0.000107 0.000440 0.000122 df Au 27.839412 20.495361 14.668566 -0.003185 -0.000845 0.001279 df Au 22.302697 27.217514 11.890400 -0.001958 -0.003202 -0.000910 df Au 26.020987 20.101589 9.574944 0.002935 0.000770 -0.001084 df Au 13.614126 20.910533 13.230437 0.000123 0.000171 -0.000193 df S 9.987454 15.482085 20.503491 -0.000367 -0.000161 0.000276 df S 28.397164 18.443036 6.038047 0.000250 -0.000008 -0.000046 df Au 24.077383 16.909919 13.301905 -0.000110 0.000096 -0.000089 df Au 21.831126 19.312292 17.791198 -0.000883 0.001163 0.000314 df S 24.648463 20.132844 21.297650 0.000993 -0.000666 -0.000376 df Au 20.117586 21.733242 8.816814 0.000645 -0.000899 -0.000171 df S 21.396191 24.310383 5.245614 -0.000515 0.000412 0.000360 df Au 23.492718 13.197288 17.001771 0.002387 -0.002810 0.001027 df S 21.242339 31.342505 10.311607 0.000347 0.000195 -0.000226 df S 20.315812 28.407527 20.519236 0.000052 0.000073 0.000072 df Au 19.770816 13.337697 13.311238 0.000016 -0.000483 -0.000107 df S 26.295688 12.867391 20.587586 -0.000049 0.000259 0.000029 df Au 24.400991 11.747148 11.861712 -0.002357 0.003120 -0.000813 df S 28.505514 10.632142 10.267171 -0.000084 -0.000328 -0.000335 df S 31.604739 18.593650 16.359740 0.000477 -0.000046 0.000210 df Au 15.816588 10.353732 14.575662 0.001086 0.002689 0.001131 df S 12.296706 8.024048 16.262228 -0.000009 -0.000168 0.000117 df S 13.817706 11.042209 5.879962 -0.000224 -0.000229 -0.000059 df S 14.658929 27.319524 5.918263 -0.000015 0.000129 -0.000116 df Au 17.686694 15.969586 17.728602 0.000850 0.000307 0.000468 df S 17.057877 13.098245 21.236563 -0.000335 -0.000391 -0.000446 df Au 20.800406 16.464440 8.798341 -0.001579 -0.000097 -0.000397 df S 22.415884 14.122979 5.204485 0.001348 -0.000200 0.000396 df Au 13.016192 25.825486 14.554781 0.001731 -0.001376 0.001308 df Au 9.917496 17.705673 11.763984 0.004175 0.000564 -0.001218 df S 6.927609 14.679913 10.122738 0.000075 -0.000083 -0.000141 df S 12.759242 30.066317 16.154251 0.000342 -0.000020 -0.000039 df Au 11.108611 11.766995 18.339532 0.000570 0.000346 -0.000385 df Au 10.376759 12.811627 8.050552 0.000047 0.000103 0.000155 df Au 16.547731 29.243803 18.316229 -0.000181 -0.000235 -0.000213 df Au 17.886117 29.356061 8.184319 0.000031 -0.000488 0.000244 df Au 28.948995 15.710710 18.443396 -0.000480 0.000213 -0.000183 df Au 28.476868 14.549868 8.174942 -0.000132 0.000096 0.000015 df Au 21.200484 10.331392 7.178146 -0.000958 0.000496 -0.000026 df S 19.927126 6.413973 8.859819 0.000696 -0.000037 0.000008 df Au 20.849260 7.034116 13.165377 -0.000413 -0.000145 0.000007 df Au 19.428244 9.949760 19.182173 -0.000198 0.000172 0.000119 df S 21.908361 6.659467 17.470117 0.000258 0.000002 -0.000065 df Au 25.252344 25.208822 7.262159 -0.000225 0.000170 -0.000154 df S 29.280857 26.050550 8.960781 -0.000004 0.000087 -0.000044 df Au 28.262155 26.425660 13.275467 0.000317 -0.000347 0.000377 df Au 26.249730 23.754088 19.272512 -0.000800 0.000367 0.000095 df S 27.958564 27.501471 17.573194 0.000385 -0.000043 -0.000307 df Au 10.315663 21.256335 7.160850 0.000795 0.000551 -0.000077 df S 7.512934 24.272597 8.866441 -0.000357 -0.000174 0.000372 df Au 7.684685 23.176502 13.171694 -0.000165 -0.000279 -0.000091 df Au 10.946234 22.955591 19.227218 -0.000176 0.001034 0.000598 df S 6.881353 22.443002 17.484588 0.000241 -0.000340 -0.000419 df Au 18.877918 18.865314 13.260264 0.000245 0.000012 -0.000065 df C 5.085424 16.131270 7.563126 -0.000042 0.000096 0.000003 df C 13.459315 7.604114 6.189413 0.000130 0.000107 -0.000062 df C 6.546954 15.786096 20.153676 0.000066 -0.000097 -0.000003 df C 13.409944 5.949841 18.814003 0.000035 0.000011 0.000215 df C 5.010782 25.195199 18.474541 0.000058 0.000082 -0.000159 df C 4.326391 23.298418 7.889945 -0.000150 0.000080 -0.000100 df C 14.642778 20.263675 2.745675 0.000096 0.000116 -0.000149 df C 14.732259 20.778431 23.697237 -0.000041 -0.000025 0.000104 df C 10.340113 30.189483 18.639937 0.000048 -0.000110 0.000072 df C 22.313736 31.203693 20.011460 0.000004 0.000074 -0.000051 df C 23.434060 32.229283 7.770055 -0.000133 -0.000102 0.000083 df C 11.844813 29.330596 6.230521 -0.000058 0.000051 0.000029 df C 22.276089 21.981034 2.820118 0.000150 -0.000043 -0.000242 df C 30.090804 29.294178 8.024400 0.000007 0.000052 -0.000029 df C 31.260173 27.640374 18.635124 -0.000101 0.000013 -0.000124 df C 22.528867 21.432119 23.728135 -0.000067 0.000008 0.000098 df C 32.858487 20.607249 18.893742 -0.000011 -0.000062 -0.000026 df C 27.764169 9.743278 20.201854 0.000094 -0.000308 -0.000112 df C 28.161058 8.282676 7.739637 0.000024 0.000086 0.000100 df C 31.564732 19.792578 6.479675 -0.000057 0.000054 -0.000039 df C 19.972346 14.593212 2.777477 -0.000160 -0.000007 0.000068 df C 22.250165 4.061991 7.805168 0.000014 -0.000135 0.000077 df C 20.375759 3.693622 18.429914 -0.000032 0.000099 0.000008 df C 19.231136 14.299002 23.668719 -0.000025 0.000013 0.000164 df H 4.321965 14.615271 6.371263 0.000021 -0.000002 -0.000049 df H 6.253088 17.413427 6.428074 -0.000013 -0.000035 0.000038 df H 3.523724 17.171867 8.444868 0.000022 -0.000072 0.000043 df H 13.103372 7.063183 8.155828 -0.000041 0.000008 -0.000003 df H 15.227182 6.735503 5.544679 -0.000016 0.000022 0.000053 df H 11.881312 7.008338 4.983595 0.000006 0.000002 0.000013 df H 5.648437 14.371100 21.374837 0.000014 0.000026 0.000033 df H 5.968104 15.507483 18.185353 0.000019 0.000090 -0.000004 df H 6.028130 17.698452 20.762768 -0.000017 -0.000000 0.000030 df H 14.139549 4.220126 17.932457 -0.000052 -0.000019 -0.000002 df H 11.787848 5.477864 20.017695 -0.000022 -0.000008 -0.000038 df H 14.894034 6.864558 19.935088 0.000049 -0.000005 -0.000065 df H 4.867770 25.150978 20.542953 -0.000056 -0.000049 0.000008 df H 3.124780 24.997762 17.634009 -0.000030 -0.000022 0.000016 df H 5.879372 26.965972 17.859069 0.000028 -0.000026 0.000049 df H 3.888823 21.392698 8.553487 0.000005 -0.000008 0.000028 df H 4.243144 23.367611 5.819603 0.000041 -0.000168 0.000000 df H 2.984490 24.656561 8.698279 0.000011 -0.000010 -0.000026 df H 13.308661 20.636393 1.202236 -0.000020 -0.000021 0.000049 df H 16.228598 19.128930 2.043328 -0.000028 -0.000013 0.000012 df H 15.331179 22.048700 3.538272 0.000011 -0.000042 0.000020 df H 16.648472 20.560901 24.456222 -0.000027 0.000002 -0.000037 df H 14.075386 18.987349 22.892390 -0.000017 0.000040 -0.000020 df H 13.449202 21.399481 25.202332 0.000077 0.000048 0.000012 df H 10.359720 28.468093 19.794234 -0.000006 -0.000002 -0.000023 df H 8.503277 30.404013 17.700598 0.000017 0.000059 -0.000013 df H 10.704593 31.851006 19.825749 -0.000084 0.000023 -0.000041 df H 22.319989 31.769627 18.020199 0.000007 -0.000022 0.000003 df H 24.240639 30.707179 20.592934 -0.000000 0.000008 -0.000011 df H 21.581615 32.743469 21.192434 0.000028 -0.000028 0.000028 df H 22.511053 33.659126 6.584844 0.000009 0.000025 0.000006 df H 23.966480 30.585965 6.624194 0.000033 0.000005 0.000009 df H 25.114125 33.055037 8.662973 0.000005 0.000016 -0.000002 df H 10.224409 28.238825 5.538521 0.000004 -0.000005 0.000015 df H 12.131954 31.015904 5.057544 -0.000010 -0.000051 -0.000040 df H 11.523441 29.870079 8.203429 0.000003 -0.000020 0.000002 df H 23.408068 22.940346 1.371961 0.000005 -0.000013 0.000033 df H 20.511449 21.287690 1.981495 -0.000007 0.000006 -0.000007 df H 23.354483 20.412654 3.635188 -0.000062 -0.000025 0.000053 df H 30.267577 29.338557 5.958535 0.000109 -0.000045 0.000006 df H 31.912984 29.759747 8.898291 -0.000021 0.000029 0.000029 df H 28.648196 30.636212 8.644006 -0.000018 -0.000058 -0.000035 df H 32.110177 29.342712 17.809638 0.000003 -0.000011 0.000003 df H 32.314518 25.967459 18.039208 -0.000018 -0.000025 0.000012 df H 31.262047 27.781474 20.704132 0.000072 -0.000011 0.000022 df H 21.435273 19.846851 24.495317 -0.000013 0.000027 -0.000039 df H 21.257980 22.858927 22.930612 0.000040 -0.000017 -0.000018 df H 23.693480 22.273406 25.223643 0.000013 -0.000057 0.000007 df H 34.028458 22.065014 17.995187 -0.000035 0.000025 -0.000011 df H 34.042245 19.437477 20.132054 -0.000003 0.000014 0.000013 df H 31.330954 21.484964 19.985761 0.000005 0.000034 -0.000004 df H 28.294982 9.402818 18.230149 0.000015 0.000066 0.000030 df H 26.374818 8.326745 20.802355 -0.000016 0.000031 0.000036 df H 29.437980 9.670192 21.424297 -0.000022 0.000030 0.000065 df H 27.969571 6.428268 8.649012 -0.000029 0.000042 0.000069 df H 29.881688 8.312561 6.582703 0.000000 -0.000010 0.000009 df H 26.501029 8.675298 6.562458 0.000033 -0.000049 0.000023 df H 31.498768 21.762777 5.840001 -0.000031 -0.000065 0.000000 df H 32.893607 18.703540 5.318375 0.000021 -0.000027 0.000027 df H 32.135361 19.734625 8.468823 -0.000002 0.000014 0.000008 df H 20.312124 13.241348 1.241626 0.000018 0.000030 -0.000061 df H 20.186659 16.526363 2.063389 -0.000002 0.000003 -0.000009 df H 18.072354 14.322812 3.554568 0.000040 0.000051 0.000004 df H 22.135946 3.939537 5.738085 0.000011 0.000012 -0.000053 df H 21.715036 2.244750 8.648897 -0.000043 0.000024 -0.000029 df H 24.167552 4.572047 8.380388 -0.000000 0.000024 -0.000060 df H 20.519783 3.540127 20.492931 0.000070 -0.000020 -0.000027 df H 21.411605 2.138136 17.531181 -0.000024 -0.000043 -0.000061 df H 18.393716 3.650565 17.849329 0.000028 -0.000009 -0.000004 df H 21.066926 14.803420 22.854826 -0.000022 0.000023 -0.000021 df H 19.472882 12.828238 25.109340 0.000040 -0.000014 -0.000063 df H 18.335934 15.967396 24.513577 -0.000005 -0.000042 -0.000006 df binding energy -20.8665602Ha -567.80823eV -13094.226kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.3808057Ha Electrostatic = -1.7663231Ha Exchange-correlation = 7.3738089Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3991625Ha ===================== Total DFT-D energy = -18979.0489702Ha Total Energy Binding E Time Iter Ef -18979.048970Ha -20.8665602Ha 30.5m 14 Df binding energy extrapolated to T=0K -20.8665602 Ha -567.80823 eV Evaluating last optimization step: Predicted energy change = -0.155E-04 Ha Actual energy change = -0.216E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.929257 11.225289 9.380444 2 S 7.869518 12.318456 11.264453 3 Au 8.408713 9.793704 4.615101 4 S 6.887822 9.712567 2.726901 5 Au 9.530422 12.869490 7.020750 6 Au 11.352400 13.599919 9.008582 7 Au 7.586218 12.944992 5.010479 8 Au 7.695466 8.155150 6.978798 9 Au 6.158750 9.401005 8.952801 10 Au 8.676330 6.443095 5.020448 11 Au 12.313552 11.862995 7.083029 12 Au 14.731982 10.845678 7.762271 13 Au 11.802079 14.402888 6.292129 14 Au 13.769713 10.637303 5.066842 15 Au 7.204285 11.065378 7.001246 16 S 5.285133 8.192766 10.849980 17 S 15.027132 9.759634 3.195197 18 Au 12.741202 8.948344 7.039065 19 Au 11.552534 10.219625 9.414696 20 S 13.043405 10.653842 11.270231 21 Au 10.645768 11.500736 4.665657 22 S 11.322377 12.864501 2.775860 23 Au 12.431811 6.983704 8.996950 24 S 11.240962 16.585740 5.456668 25 S 10.750665 15.032616 10.858312 26 Au 10.462265 7.058005 7.044004 27 S 13.915079 6.809130 10.894482 28 Au 12.912448 6.216323 6.276948 29 S 15.084468 5.626287 5.433153 30 S 16.724507 9.839336 8.657201 31 Au 8.369778 5.478959 7.713108 32 S 6.507137 4.246143 8.605600 33 S 7.312015 5.843286 3.111542 34 S 7.757171 14.456870 3.131810 35 Au 9.359395 8.450741 9.381572 36 S 9.026640 6.931293 11.237905 37 Au 11.007101 8.712607 4.655882 38 S 11.861975 7.473559 2.754095 39 Au 6.887872 13.666259 7.702059 40 Au 5.248113 9.369439 6.225232 41 S 3.665933 7.768276 5.356722 42 S 6.751900 15.910410 8.548462 43 Au 5.878424 6.226825 9.704862 44 Au 5.491144 6.779621 4.260169 45 Au 8.756682 15.475154 9.692531 46 Au 9.464925 15.534559 4.330955 47 Au 15.319148 8.313750 9.759825 48 Au 15.069309 7.699458 4.325993 49 Au 11.218813 5.467137 3.798511 50 S 10.544981 3.394128 4.688414 51 Au 11.032953 3.722294 6.966818 52 Au 10.280984 5.265186 10.150769 53 S 11.593405 3.524038 9.244788 54 Au 13.362965 13.339934 3.842969 55 S 15.494762 13.785357 4.741841 56 Au 14.955688 13.983857 7.025074 57 Au 13.890759 12.570122 10.198574 58 S 14.795035 14.553151 9.299334 59 Au 5.458814 11.248368 3.789359 60 S 3.975673 12.844505 4.691918 61 Au 4.066560 12.264477 6.970160 62 Au 5.792498 12.147576 10.174606 63 S 3.641455 11.876325 9.252445 64 Au 9.989764 9.983094 7.017030 65 C 2.691091 8.536301 4.002234 66 C 7.122363 4.023924 3.275296 67 C 3.464499 8.353642 10.664866 68 C 7.096237 3.148520 9.955942 69 C 2.651591 13.332725 9.776306 70 C 2.289427 12.328992 4.175179 71 C 7.748624 10.723075 1.452948 72 C 7.795976 10.995472 12.540038 73 C 5.471752 15.975586 9.863830 74 C 11.807921 16.512283 10.589608 75 C 12.400771 17.055002 4.111736 76 C 6.268005 15.521083 3.297050 77 C 11.787999 11.631862 1.492342 78 C 15.923368 15.501811 4.246329 79 C 16.542171 14.626656 9.861283 80 C 11.921763 11.341389 12.556388 81 C 17.387962 10.904887 9.998138 82 C 14.692166 5.155921 10.690361 83 C 14.902190 4.383003 4.095639 84 C 16.703337 10.473781 3.428896 85 C 10.568910 7.722395 1.469778 86 C 11.774280 2.149513 4.130317 87 C 10.782387 1.954581 9.752691 88 C 10.176679 7.566706 12.524946 89 H 2.287085 7.734068 3.371527 90 H 3.308992 9.214789 3.401590 91 H 1.864674 9.086960 4.468831 92 H 6.934006 3.737675 4.315878 93 H 8.057878 3.564275 2.934118 94 H 6.287320 3.708653 2.637205 95 H 2.989024 7.604859 11.311076 96 H 3.158185 8.206206 9.623275 97 H 3.189949 9.365617 10.987183 98 H 7.482327 2.233195 9.489448 99 H 6.237860 2.898761 10.592908 100 H 7.881583 3.632568 10.549194 101 H 2.575913 13.309324 10.870863 102 H 1.653563 13.228246 9.331516 103 H 3.111230 14.269778 9.450612 104 H 2.057876 11.320528 4.526310 105 H 2.245375 12.365607 3.079601 106 H 1.579324 13.047690 4.602931 107 H 7.042640 10.920309 0.636196 108 H 8.587804 10.122594 1.081283 109 H 8.112911 11.667669 1.872373 110 H 8.809992 10.880360 12.941675 111 H 7.448374 10.047672 12.114131 112 H 7.117011 11.324118 13.336500 113 H 5.482128 15.064666 10.474658 114 H 4.499740 16.089111 9.366753 115 H 5.664626 16.854826 10.491334 116 H 11.811230 16.811763 9.535879 117 H 12.827594 16.249539 10.897312 118 H 11.420499 17.327097 11.214553 119 H 11.912336 17.811642 3.484550 120 H 12.682515 16.185395 3.505372 121 H 13.289822 17.491972 4.584248 122 H 5.410524 14.943343 2.930859 123 H 6.419954 16.412910 2.676337 124 H 6.097942 15.806565 4.341067 125 H 12.387016 12.139509 0.726010 126 H 10.854191 11.264960 1.048562 127 H 12.358660 10.801911 1.923659 128 H 16.016912 15.525296 3.153121 129 H 16.887624 15.748180 4.708773 130 H 15.159973 16.211985 4.574211 131 H 16.991974 15.527495 9.424455 132 H 17.100107 13.741387 9.545938 133 H 16.543163 14.701323 10.956155 134 H 11.343058 10.502501 12.962363 135 H 11.249238 12.096423 12.134357 136 H 12.538050 11.786579 13.347777 137 H 18.007085 11.676303 9.522643 138 H 18.014380 10.285870 10.653424 139 H 16.579627 11.369353 10.576009 140 H 14.973059 4.975757 9.646979 141 H 13.956953 4.406324 11.008132 142 H 15.577908 5.117245 11.337249 143 H 14.800860 3.401693 4.576860 144 H 15.812708 4.398818 3.483416 145 H 14.023741 4.590770 3.472703 146 H 16.668430 11.516366 3.090396 147 H 17.406547 9.897487 2.814363 148 H 17.005301 10.443114 4.481508 149 H 10.748713 7.007019 0.657040 150 H 10.682320 8.745375 1.091898 151 H 9.563478 7.579306 1.880996 152 H 11.713838 2.084713 3.036464 153 H 11.491102 1.187871 4.576799 154 H 12.788918 2.419423 4.434710 155 H 10.858601 1.873355 10.844392 156 H 11.330533 1.131453 9.277101 157 H 9.733535 1.931796 9.445458 158 H 11.148137 7.833633 12.094253 159 H 10.304605 6.788411 13.287291 160 H 9.702958 8.449582 12.972026 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.134E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.100595 Norm of Displacement of Cartesian Coordinates: 0.080827 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 71 -18979.0489702 -0.0000216 0.000290 0.021683 Step 71 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.215921E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.289965E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.216828E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.649732Ha -20.4673222Ha 1.51E-02 30.5m 1 Ef -18978.642454Ha -20.4600443Ha 1.18E-02 30.5m 2 Ef -18978.650581Ha -20.4681706Ha 2.43E-03 30.6m 3 Ef -18978.649941Ha -20.4675313Ha 1.17E-03 30.6m 4 Ef -18978.649854Ha -20.4674435Ha 8.23E-04 30.6m 5 Ef -18978.649817Ha -20.4674067Ha 5.59E-04 30.6m 6 Ef -18978.649816Ha -20.4674055Ha 9.02E-05 30.6m 7 Ef -18978.649836Ha -20.4674257Ha 3.85E-05 30.7m 8 Ef -18978.649840Ha -20.4674300Ha 1.83E-05 30.7m 9 Ef -18978.649841Ha -20.4674314Ha 1.10E-05 30.7m 10 Ef -18978.649842Ha -20.4674322Ha 6.57E-06 30.7m 11 Ef -18978.649843Ha -20.4674334Ha 2.28E-06 30.7m 12 Ef -18978.649844Ha -20.4674339Ha 9.90E-07 30.8m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16650Ha -4.531eV Energy of Lowest Unoccupied Molecular Orbital: -0.11469Ha -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 16.877278 21.211552 17.728019 -0.000274 -0.001323 0.000297 df S 14.871258 23.277882 21.286315 0.000187 0.000240 -0.000370 df Au 15.889333 18.505115 8.721522 0.000490 0.000900 -0.000482 df S 13.016496 18.354418 5.152059 -0.000513 -0.000723 0.000117 df Au 18.010257 24.318790 13.268438 0.000131 -0.000184 0.000048 df Au 21.453347 25.700341 17.026372 0.001482 0.002788 0.000948 df Au 14.336517 24.461913 9.468759 -0.002339 0.001609 -0.001013 df Au 14.541266 15.410464 13.189663 0.000048 0.000049 -0.000049 df Au 11.636050 17.767568 16.919865 -0.003791 -0.000563 0.001236 df Au 16.395648 12.176323 9.488127 -0.001173 -0.002521 -0.000849 df Au 23.268956 22.417012 13.386406 0.000128 0.000458 0.000057 df Au 27.840508 20.494842 14.666711 -0.003158 -0.000815 0.001214 df Au 22.303504 27.216521 11.890804 -0.001942 -0.003189 -0.000968 df Au 26.019852 20.101977 9.575189 0.002973 0.000814 -0.001122 df Au 13.614831 20.910494 13.231590 0.000137 0.000165 -0.000202 df S 9.986308 15.483228 20.504363 -0.000382 -0.000082 0.000289 df S 28.393970 18.442459 6.037980 0.000216 0.000074 -0.000043 df Au 24.078910 16.907288 13.302489 -0.000089 0.000078 -0.000106 df Au 21.831849 19.307786 17.792079 -0.000948 0.001143 0.000275 df S 24.647669 20.133797 21.299569 0.000893 -0.000662 -0.000217 df Au 20.116967 21.731618 8.817900 0.000650 -0.000876 -0.000188 df S 21.396430 24.308181 5.246427 -0.000416 0.000350 0.000332 df Au 23.495147 13.194065 17.004278 0.002430 -0.002862 0.001212 df S 21.244662 31.342143 10.312323 0.000283 0.000186 -0.000237 df S 20.315035 28.406774 20.521428 0.000189 0.000132 0.000055 df Au 19.772565 13.335700 13.312549 0.000055 -0.000473 -0.000145 df S 26.296221 12.865517 20.590508 -0.000021 0.000216 -0.000057 df Au 24.401285 11.744679 11.861180 -0.002373 0.003101 -0.000844 df S 28.505235 10.629661 10.265524 -0.000122 -0.000400 -0.000271 df S 31.603483 18.591510 16.362423 0.000462 -0.000147 0.000281 df Au 15.816309 10.352919 14.574678 0.001080 0.002663 0.001103 df S 12.294920 8.025281 16.260937 0.000002 -0.000213 0.000154 df S 13.820490 11.045596 5.877884 -0.000074 -0.000201 -0.000131 df S 14.663101 27.319832 5.919428 0.000042 0.000251 -0.000026 df Au 17.684275 15.967979 17.727900 0.000821 0.000357 0.000385 df S 17.057961 13.098830 21.238891 -0.000327 -0.000416 -0.000379 df Au 20.800540 16.463001 8.799413 -0.001560 -0.000087 -0.000377 df S 22.413896 14.122186 5.203559 0.001281 -0.000203 0.000305 df Au 13.015346 25.826545 14.553769 0.001702 -0.001344 0.001282 df Au 9.916809 17.706896 11.764074 0.004076 0.000550 -0.001269 df S 6.927914 14.682128 10.120998 0.000035 0.000008 -0.000066 df S 12.758572 30.066688 16.155409 0.000327 -0.000017 0.000034 df Au 11.108511 11.767381 18.341054 0.000579 0.000338 -0.000388 df Au 10.375818 12.812354 8.046861 -0.000046 0.000012 0.000122 df Au 16.545966 29.243458 18.318442 -0.000278 -0.000246 -0.000246 df Au 17.888331 29.356485 8.185582 0.000005 -0.000510 0.000203 df Au 28.948959 15.710021 18.447721 -0.000479 0.000248 -0.000192 df Au 28.478637 14.547795 8.172736 0.000014 0.000081 -0.000053 df Au 21.197259 10.331121 7.177469 -0.000979 0.000529 -0.000028 df S 19.923746 6.414311 8.861536 0.000725 -0.000125 -0.000077 df Au 20.851306 7.033854 13.166618 -0.000387 -0.000143 0.000007 df Au 19.427004 9.950026 19.183362 -0.000204 0.000192 0.000093 df S 21.908776 6.660161 17.472633 0.000244 -0.000021 0.000012 df Au 25.251926 25.208315 7.262025 -0.000267 0.000178 -0.000158 df S 29.279909 26.048143 8.962327 -0.000034 0.000072 -0.000105 df Au 28.259966 26.427223 13.276633 0.000239 -0.000297 0.000371 df Au 26.247798 23.755175 19.272720 -0.000873 0.000447 0.000090 df S 27.958001 27.502452 17.574520 0.000476 -0.000103 -0.000315 df Au 10.317538 21.257515 7.159931 0.000838 0.000581 -0.000095 df S 7.516323 24.273511 8.867484 -0.000441 -0.000298 0.000348 df Au 7.686150 23.177203 13.172646 -0.000137 -0.000250 -0.000054 df Au 10.946680 22.954687 19.226754 -0.000107 0.000985 0.000582 df S 6.881251 22.441620 17.484649 0.000198 -0.000308 -0.000444 df Au 18.878106 18.862665 13.261368 0.000228 -0.000051 -0.000007 df C 5.087727 16.134838 7.561170 0.000104 0.000073 0.000037 df C 13.459263 7.607864 6.187281 0.000224 0.000191 -0.000028 df C 6.545690 15.784480 20.154095 0.000085 -0.000103 -0.000102 df C 13.410106 5.947220 18.807955 -0.000029 0.000003 0.000120 df C 5.007589 25.191485 18.474545 0.000214 0.000121 -0.000061 df C 4.329613 23.305054 7.888559 -0.000117 0.000285 -0.000054 df C 14.644369 20.264682 2.746808 0.000110 0.000003 -0.000022 df C 14.732775 20.777550 23.696212 -0.000114 0.000051 0.000086 df C 10.337312 30.190365 18.638666 -0.000008 -0.000007 0.000037 df C 22.312463 31.203210 20.017273 -0.000049 0.000001 -0.000141 df C 23.436376 32.226840 7.769905 -0.000051 -0.000189 0.000138 df C 11.848445 29.329828 6.228304 -0.000088 -0.000136 0.000013 df C 22.274697 21.979115 2.820962 0.000092 -0.000003 -0.000158 df C 30.095341 29.290072 8.024972 0.000242 0.000058 0.000220 df C 31.258419 27.643258 18.639482 -0.000157 0.000051 -0.000008 df C 22.529732 21.436153 23.728492 0.000201 0.000032 0.000057 df C 32.857663 20.610084 18.892059 -0.000002 0.000037 -0.000094 df C 27.765767 9.741956 20.207930 0.000104 -0.000251 -0.000119 df C 28.160780 8.283553 7.735161 0.000045 0.000197 0.000138 df C 31.561640 19.790330 6.479392 -0.000252 -0.000007 0.000058 df C 19.970482 14.594577 2.777711 -0.000099 0.000025 0.000137 df C 22.243336 4.062062 7.802760 -0.000104 -0.000001 0.000043 df C 20.378821 3.692790 18.431400 0.000012 0.000139 0.000057 df C 19.233058 14.301571 23.668472 -0.000017 0.000098 0.000160 df H 4.328460 14.620159 6.364904 -0.000020 0.000007 -0.000055 df H 6.254572 17.421539 6.430364 -0.000016 -0.000017 0.000028 df H 3.521894 17.170280 8.442064 -0.000026 -0.000104 0.000035 df H 13.099777 7.067207 8.153143 -0.000111 -0.000012 -0.000016 df H 15.226581 6.736701 5.544334 -0.000012 -0.000007 0.000046 df H 11.881237 7.013354 4.980650 -0.000046 -0.000014 0.000041 df H 5.648401 14.369905 21.376714 0.000012 0.000043 0.000064 df H 5.966862 15.503971 18.186122 0.000024 0.000077 0.000015 df H 6.025294 17.696648 20.762596 -0.000027 -0.000010 0.000067 df H 14.148032 4.223083 17.922560 -0.000043 -0.000019 0.000009 df H 11.787774 5.465249 20.007415 -0.000007 0.000001 -0.000014 df H 14.889104 6.863357 19.934759 0.000068 0.000004 -0.000060 df H 4.854436 25.141255 20.542132 -0.000125 -0.000088 0.000006 df H 3.125039 24.995763 17.625337 -0.000072 -0.000031 -0.000007 df H 5.877922 26.963629 17.865669 -0.000004 -0.000042 -0.000025 df H 3.891027 21.396577 8.543740 0.000012 -0.000034 -0.000032 df H 4.246274 23.380968 5.818390 0.000064 -0.000236 -0.000004 df H 2.988146 24.660073 8.702488 0.000025 -0.000056 0.000010 df H 13.311538 20.636981 1.202016 -0.000022 0.000023 0.000038 df H 16.231707 19.131487 2.045415 -0.000024 -0.000009 -0.000004 df H 15.329927 22.050851 3.539315 -0.000036 -0.000006 -0.000009 df H 16.649735 20.557852 24.452807 -0.000010 -0.000040 -0.000056 df H 14.074566 18.986864 22.891539 0.000021 0.000026 -0.000020 df H 13.452049 21.398773 25.203155 0.000098 0.000047 0.000015 df H 10.362635 28.473193 19.799278 0.000004 -0.000006 -0.000012 df H 8.500315 30.393376 17.697162 0.000033 0.000011 -0.000020 df H 10.695864 31.857094 19.818935 -0.000047 0.000004 -0.000039 df H 22.321850 31.769821 18.026298 0.000001 -0.000032 0.000017 df H 24.238366 30.707604 20.602846 -0.000005 0.000029 0.000054 df H 21.578232 32.742241 21.198027 0.000054 -0.000032 0.000068 df H 22.513354 33.656359 6.584131 0.000005 0.000035 -0.000017 df H 23.967275 30.583003 6.624102 -0.000015 0.000017 -0.000027 df H 25.116625 33.053318 8.661767 -0.000021 0.000064 -0.000010 df H 10.229472 28.239584 5.530820 0.000027 0.000011 -0.000017 df H 12.138258 31.017545 5.059168 0.000007 0.000009 -0.000005 df H 11.523327 29.867439 8.201121 0.000030 0.000035 -0.000005 df H 23.406569 22.938088 1.372433 0.000004 -0.000015 0.000022 df H 20.509746 21.286644 1.982270 -0.000003 0.000008 -0.000027 df H 23.352956 20.410084 3.635028 -0.000054 -0.000028 0.000046 df H 30.270940 29.332925 5.958823 0.000004 -0.000016 -0.000031 df H 31.917978 29.753370 8.898639 -0.000034 -0.000016 0.000004 df H 28.653088 30.634167 8.641197 -0.000100 -0.000070 -0.000173 df H 32.108189 29.346646 17.815615 0.000043 -0.000008 -0.000041 df H 32.315091 25.971900 18.043080 0.000004 -0.000014 -0.000010 df H 31.257878 27.782503 20.708513 0.000061 -0.000029 0.000006 df H 21.442097 19.851067 24.504843 -0.000081 0.000024 -0.000067 df H 21.251612 22.854877 22.927858 -0.000033 -0.000043 -0.000021 df H 23.694171 22.288461 25.217708 -0.000005 -0.000056 -0.000007 df H 34.022477 22.069542 17.989864 -0.000029 -0.000009 -0.000012 df H 34.046754 19.444160 20.129016 -0.000005 0.000017 0.000036 df H 31.330321 21.484533 19.987007 0.000003 -0.000007 0.000030 df H 28.298580 9.400323 18.237012 0.000002 0.000063 0.000037 df H 26.376028 8.325522 20.807822 -0.000012 0.000030 0.000043 df H 29.438001 9.669631 21.432550 -0.000043 0.000020 0.000080 df H 27.978113 6.426375 8.641144 -0.000030 -0.000001 0.000051 df H 29.877929 8.321101 6.573259 -0.000007 0.000002 0.000006 df H 26.496565 8.672896 6.562697 0.000024 -0.000072 0.000013 df H 31.498230 21.761287 5.841233 0.000036 -0.000030 -0.000040 df H 32.889734 18.701836 5.316434 0.000051 -0.000020 -0.000002 df H 32.133694 19.729862 8.468042 0.000021 -0.000010 -0.000003 df H 20.316629 13.250846 1.236152 0.000021 0.000045 -0.000060 df H 20.178220 16.531409 2.071875 0.000003 -0.000004 -0.000015 df H 18.070791 14.313215 3.551818 0.000030 0.000004 -0.000005 df H 22.114263 3.928428 5.737139 -0.000018 -0.000017 -0.000053 df H 21.719114 2.247434 8.659223 -0.000017 -0.000001 -0.000002 df H 24.164203 4.578443 8.361498 0.000033 0.000008 -0.000033 df H 20.519577 3.539503 20.494656 0.000056 -0.000038 -0.000022 df H 21.418136 2.138671 17.534367 -0.000032 -0.000037 -0.000067 df H 18.397849 3.646473 17.847245 0.000026 -0.000032 -0.000048 df H 21.069916 14.800791 22.853818 -0.000020 -0.000002 -0.000024 df H 19.471838 12.833412 25.112297 0.000031 -0.000021 -0.000053 df H 18.340248 15.972841 24.509762 -0.000002 -0.000083 -0.000013 df binding energy -20.8665804Ha -567.80878eV -13094.238kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.3691610Ha Electrostatic = -1.7779164Ha Exchange-correlation = 7.3737213Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3991465Ha ===================== Total DFT-D energy = -18979.0489904Ha Total Energy Binding E Time Iter Ef -18979.048990Ha -20.8665804Ha 30.9m 14 Df binding energy extrapolated to T=0K -20.8665804 Ha -567.80878 eV Evaluating last optimization step: Predicted energy change = -0.134E-04 Ha Actual energy change = -0.202E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.931071 11.224670 9.381263 2 S 7.869531 12.318125 11.264233 3 Au 8.408273 9.792485 4.615231 4 S 6.888033 9.712740 2.726352 5 Au 9.530618 12.868949 7.021355 6 Au 11.352622 13.600035 9.009968 7 Au 7.586558 12.944687 5.010651 8 Au 7.694906 8.154866 6.979669 9 Au 6.157533 9.402192 8.953607 10 Au 8.676203 6.443433 5.020901 11 Au 12.313401 11.862572 7.083781 12 Au 14.732563 10.845403 7.761289 13 Au 11.802506 14.402363 6.292343 14 Au 13.769113 10.637508 5.066972 15 Au 7.204658 11.065357 7.001856 16 S 5.284527 8.193371 10.850442 17 S 15.025442 9.759329 3.195161 18 Au 12.742010 8.946952 7.039374 19 Au 11.552917 10.217240 9.415163 20 S 13.042985 10.654346 11.271246 21 Au 10.645440 11.499877 4.666232 22 S 11.322503 12.863336 2.776289 23 Au 12.433096 6.981998 8.998277 24 S 11.242191 16.585548 5.457046 25 S 10.750254 15.032217 10.859472 26 Au 10.463191 7.056949 7.044698 27 S 13.915361 6.808138 10.896028 28 Au 12.912604 6.215017 6.276666 29 S 15.084321 5.624974 5.432281 30 S 16.723843 9.838203 8.658622 31 Au 8.369630 5.478529 7.712587 32 S 6.506192 4.246796 8.604917 33 S 7.313488 5.845078 3.110442 34 S 7.759379 14.457032 3.132426 35 Au 9.358115 8.449891 9.381201 36 S 9.026684 6.931602 11.239137 37 Au 11.007172 8.711845 4.656449 38 S 11.860923 7.473139 2.753605 39 Au 6.887424 13.666819 7.701523 40 Au 5.247749 9.370086 6.225280 41 S 3.666094 7.769447 5.355802 42 S 6.751546 15.910606 8.549075 43 Au 5.878371 6.227030 9.705668 44 Au 5.490646 6.780006 4.258215 45 Au 8.755748 15.474972 9.693702 46 Au 9.466097 15.534783 4.331623 47 Au 15.319130 8.313385 9.762113 48 Au 15.070245 7.698362 4.324826 49 Au 11.217107 5.466994 3.798153 50 S 10.543192 3.394307 4.689323 51 Au 11.034036 3.722155 6.967474 52 Au 10.280328 5.265327 10.151398 53 S 11.593625 3.524406 9.246119 54 Au 13.362744 13.339666 3.842898 55 S 15.494260 13.784084 4.742659 56 Au 14.954530 13.984684 7.025692 57 Au 13.889737 12.570697 10.198684 58 S 14.794737 14.553671 9.300035 59 Au 5.459806 11.248993 3.788872 60 S 3.977467 12.844989 4.692471 61 Au 4.067335 12.264848 6.970664 62 Au 5.792733 12.147097 10.174360 63 S 3.641401 11.875594 9.252478 64 Au 9.989863 9.981692 7.017614 65 C 2.692309 8.538188 4.001199 66 C 7.122335 4.025908 3.274168 67 C 3.463830 8.352787 10.665088 68 C 7.096322 3.147133 9.952741 69 C 2.649902 13.330760 9.776308 70 C 2.291132 12.332504 4.174446 71 C 7.749466 10.723608 1.453548 72 C 7.796249 10.995006 12.539495 73 C 5.470270 15.976053 9.863157 74 C 11.807247 16.512027 10.592685 75 C 12.401996 17.053710 4.111657 76 C 6.269927 15.520677 3.295876 77 C 11.787262 11.630847 1.492789 78 C 15.925769 15.499638 4.246632 79 C 16.541243 14.628182 9.863589 80 C 11.922221 11.343524 12.556577 81 C 17.387526 10.906387 9.997247 82 C 14.693011 5.155221 10.693576 83 C 14.902043 4.383468 4.093271 84 C 16.701701 10.472592 3.428746 85 C 10.567924 7.723118 1.469901 86 C 11.770666 2.149551 4.129043 87 C 10.784007 1.954140 9.753477 88 C 10.177696 7.568066 12.524816 89 H 2.290522 7.736655 3.368162 90 H 3.309777 9.219081 3.402802 91 H 1.863706 9.086121 4.467348 92 H 6.932103 3.739805 4.314457 93 H 8.057560 3.564909 2.933935 94 H 6.287280 3.711307 2.635646 95 H 2.989005 7.604226 11.312070 96 H 3.157527 8.204348 9.623681 97 H 3.188448 9.364663 10.987093 98 H 7.486816 2.234759 9.484210 99 H 6.237821 2.892085 10.587468 100 H 7.878974 3.631932 10.549020 101 H 2.568857 13.304179 10.870428 102 H 1.653699 13.227188 9.326927 103 H 3.110462 14.268538 9.454105 104 H 2.059043 11.322581 4.521153 105 H 2.247031 12.372676 3.078960 106 H 1.581259 13.049549 4.605158 107 H 7.044163 10.920620 0.636080 108 H 8.589450 10.123947 1.082387 109 H 8.112248 11.668808 1.872925 110 H 8.810661 10.878747 12.939868 111 H 7.447940 10.047416 12.113681 112 H 7.118518 11.323743 13.336936 113 H 5.483670 15.067365 10.477327 114 H 4.498173 16.083482 9.364935 115 H 5.660007 16.858048 10.487729 116 H 11.812214 16.811865 9.539106 117 H 12.826391 16.249764 10.902556 118 H 11.418708 17.326448 11.217513 119 H 11.913554 17.810178 3.484172 120 H 12.682936 16.183828 3.505324 121 H 13.291145 17.491063 4.583610 122 H 5.413203 14.943744 2.926784 123 H 6.423290 16.413778 2.677196 124 H 6.097882 15.805168 4.339846 125 H 12.386223 12.138313 0.726260 126 H 10.853290 11.264407 1.048972 127 H 12.357852 10.800551 1.923574 128 H 16.018692 15.522315 3.153274 129 H 16.890266 15.744805 4.708957 130 H 15.162561 16.210903 4.572724 131 H 16.990922 15.529576 9.427617 132 H 17.100410 13.743738 9.547987 133 H 16.540957 14.701867 10.958473 134 H 11.346669 10.504733 12.967404 135 H 11.245869 12.094280 12.132900 136 H 12.538415 11.794546 13.344636 137 H 18.003920 11.678699 9.519826 138 H 18.016766 10.289406 10.651816 139 H 16.579292 11.369125 10.576668 140 H 14.974964 4.974437 9.650611 141 H 13.957593 4.405676 11.011025 142 H 15.577919 5.116948 11.341617 143 H 14.805380 3.400691 4.572697 144 H 15.810719 4.403337 3.478419 145 H 14.021378 4.589499 3.472830 146 H 16.668146 11.515577 3.091047 147 H 17.404498 9.896586 2.813336 148 H 17.004418 10.440593 4.481095 149 H 10.751097 7.012046 0.654143 150 H 10.677854 8.748045 1.096389 151 H 9.562651 7.574227 1.879541 152 H 11.702364 2.078835 3.035963 153 H 11.493260 1.189291 4.582263 154 H 12.787146 2.422808 4.424714 155 H 10.858493 1.873024 10.845305 156 H 11.333989 1.131736 9.278788 157 H 9.735722 1.929630 9.444356 158 H 11.149719 7.832241 12.093720 159 H 10.304053 6.791149 13.288855 160 H 9.705242 8.452463 12.970007 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.129E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.093859 Norm of Displacement of Cartesian Coordinates: 0.080880 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 72 -18979.0489904 -0.0000202 0.000278 0.022063 Step 72 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.202323E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.277503E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.220629E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.649830Ha -20.4674200Ha 1.51E-02 30.9m 1 Ef -18978.642517Ha -20.4601068Ha 1.18E-02 30.9m 2 Ef -18978.650646Ha -20.4682358Ha 2.43E-03 31.0m 3 Ef -18978.650008Ha -20.4675977Ha 1.17E-03 31.0m 4 Ef -18978.649920Ha -20.4675100Ha 8.23E-04 31.0m 5 Ef -18978.649883Ha -20.4674731Ha 5.60E-04 31.0m 6 Ef -18978.649882Ha -20.4674715Ha 9.02E-05 31.1m 7 Ef -18978.649902Ha -20.4674916Ha 3.85E-05 31.1m 8 Ef -18978.649906Ha -20.4674960Ha 1.84E-05 31.1m 9 Ef -18978.649907Ha -20.4674974Ha 1.10E-05 31.1m 10 Ef -18978.649908Ha -20.4674982Ha 6.59E-06 31.1m 11 Ef -18978.649909Ha -20.4674993Ha 2.30E-06 31.2m 12 Ef -18978.649910Ha -20.4674998Ha 1.01E-06 31.2m 13 Ef -18978.649910Ha -20.4674999Ha 6.08E-07 31.2m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16647Ha -4.530eV Energy of Lowest Unoccupied Molecular Orbital: -0.11473Ha -3.122eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.880398 21.210658 17.729882 -0.000250 -0.001346 0.000361 df S 14.871514 23.277277 21.285624 0.000199 0.000230 -0.000363 df Au 15.889065 18.502512 8.722773 0.000423 0.000881 -0.000506 df S 13.017470 18.353786 5.152041 -0.000483 -0.000718 0.000076 df Au 18.010688 24.318207 13.269572 0.000109 -0.000163 0.000001 df Au 21.453711 25.700966 17.029346 0.001529 0.002823 0.001124 df Au 14.337263 24.460184 9.469146 -0.002381 0.001581 -0.001035 df Au 14.540339 15.409763 13.191053 0.000102 0.000033 -0.000071 df Au 11.632869 17.768383 16.920916 -0.003853 -0.000504 0.001346 df Au 16.395885 12.176259 9.489159 -0.001179 -0.002577 -0.000902 df Au 23.269312 22.415748 13.388480 0.000171 0.000404 -0.000011 df Au 27.842879 20.494910 14.665006 -0.003089 -0.000808 0.001152 df Au 22.303966 27.215601 11.891479 -0.001942 -0.003164 -0.001010 df Au 26.019992 20.102438 9.576134 0.003028 0.000857 -0.001180 df Au 13.615851 20.909525 13.233187 0.000159 0.000130 -0.000217 df S 9.982412 15.482630 20.503511 -0.000360 -0.000016 0.000280 df S 28.392428 18.442193 6.039246 0.000120 0.000149 -0.000015 df Au 24.080935 16.905022 13.304217 -0.000068 0.000053 -0.000099 df Au 21.833114 19.303233 17.793951 -0.000963 0.001127 0.000260 df S 24.647428 20.133919 21.302174 0.000828 -0.000681 -0.000092 df Au 20.117498 21.729810 8.819595 0.000678 -0.000834 -0.000232 df S 21.397466 24.304887 5.247217 -0.000346 0.000284 0.000259 df Au 23.497433 13.191246 17.007593 0.002442 -0.002923 0.001358 df S 21.245871 31.342182 10.313315 0.000176 0.000176 -0.000236 df S 20.312980 28.407820 20.522856 0.000284 0.000172 0.000054 df Au 19.773614 13.334409 13.314910 0.000085 -0.000405 -0.000180 df S 26.300005 12.863762 20.592644 0.000052 0.000124 -0.000089 df Au 24.401497 11.742410 11.861661 -0.002349 0.003061 -0.000883 df S 28.504960 10.627635 10.264970 -0.000152 -0.000379 -0.000154 df S 31.603742 18.590592 16.363416 0.000385 -0.000218 0.000316 df Au 15.815185 10.350954 14.573972 0.001063 0.002595 0.001094 df S 12.291572 8.024889 16.259081 -0.000048 -0.000273 0.000179 df S 13.820972 11.048240 5.878301 0.000106 -0.000107 -0.000193 df S 14.667321 27.319194 5.920450 0.000089 0.000339 0.000043 df Au 17.682006 15.966745 17.728322 0.000802 0.000394 0.000329 df S 17.057688 13.099761 21.241860 -0.000369 -0.000382 -0.000285 df Au 20.801484 16.460855 8.800871 -0.001520 -0.000107 -0.000368 df S 22.413142 14.121307 5.202741 0.001215 -0.000166 0.000196 df Au 13.014339 25.826825 14.553152 0.001674 -0.001330 0.001266 df Au 9.915853 17.708214 11.763683 0.003978 0.000534 -0.001310 df S 6.925738 14.686088 10.119876 -0.000000 0.000104 0.000019 df S 12.756745 30.067472 16.154972 0.000292 0.000014 0.000081 df Au 11.106348 11.766088 18.341541 0.000584 0.000315 -0.000369 df Au 10.372216 12.813520 8.044054 -0.000142 -0.000073 0.000063 df Au 16.543893 29.244424 18.318804 -0.000318 -0.000243 -0.000250 df Au 17.890714 29.356426 8.186296 -0.000022 -0.000511 0.000170 df Au 28.951291 15.709904 18.450598 -0.000441 0.000293 -0.000192 df Au 28.481444 14.546244 8.172251 0.000151 0.000033 -0.000120 df Au 21.194278 10.330720 7.177187 -0.000985 0.000502 -0.000015 df S 19.919139 6.414974 8.863378 0.000730 -0.000223 -0.000154 df Au 20.852893 7.034835 13.167924 -0.000359 -0.000095 0.000022 df Au 19.426500 9.950706 19.184782 -0.000152 0.000166 0.000056 df S 21.909921 6.661626 17.474878 0.000230 -0.000054 0.000072 df Au 25.253009 25.207143 7.261025 -0.000233 0.000189 -0.000163 df S 29.279829 26.046173 8.962848 -0.000074 0.000022 -0.000164 df Au 28.258923 26.429803 13.276671 0.000197 -0.000239 0.000297 df Au 26.245692 23.755187 19.272558 -0.000923 0.000511 0.000087 df S 27.956105 27.502939 17.575608 0.000494 -0.000132 -0.000261 df Au 10.319663 21.258610 7.158995 0.000855 0.000634 -0.000097 df S 7.520618 24.275104 8.867942 -0.000501 -0.000379 0.000246 df Au 7.687795 23.177706 13.173592 -0.000105 -0.000223 -0.000020 df Au 10.947270 22.953098 19.224980 -0.000076 0.000934 0.000520 df S 6.880778 22.438737 17.485181 0.000162 -0.000312 -0.000387 df Au 18.878583 18.860227 13.263298 0.000192 -0.000109 0.000059 df C 5.087321 16.138756 7.559056 0.000199 -0.000003 0.000054 df C 13.456208 7.610553 6.188737 0.000210 0.000192 0.000025 df C 6.541696 15.781132 20.150188 0.000083 -0.000068 -0.000142 df C 13.408925 5.944933 18.802851 -0.000082 0.000011 -0.000011 df C 5.003988 25.186165 18.475659 0.000260 0.000100 0.000040 df C 4.333561 23.312030 7.887476 -0.000034 0.000338 -0.000003 df C 14.646893 20.263884 2.748574 0.000076 -0.000093 0.000114 df C 14.732891 20.776532 23.694838 -0.000118 0.000107 0.000030 df C 10.335643 30.192509 18.638127 -0.000052 0.000103 -0.000015 df C 22.309246 31.204920 20.020990 -0.000093 -0.000069 -0.000162 df C 23.438139 32.226570 7.770659 0.000034 -0.000183 0.000127 df C 11.853499 29.330115 6.226495 -0.000070 -0.000250 -0.000021 df C 22.273012 21.974232 2.823568 0.000006 0.000029 -0.000018 df C 30.099177 29.286464 8.023513 0.000368 0.000035 0.000374 df C 31.255056 27.644758 18.645394 -0.000155 0.000058 0.000106 df C 22.530908 21.440192 23.729290 0.000367 0.000026 -0.000012 df C 32.859556 20.611091 18.890732 0.000008 0.000098 -0.000117 df C 27.770423 9.741598 20.209573 0.000070 -0.000092 -0.000066 df C 28.159195 8.286519 7.729692 0.000039 0.000225 0.000153 df C 31.560689 19.788551 6.479999 -0.000326 -0.000082 0.000118 df C 19.971115 14.594538 2.776412 -0.000003 0.000054 0.000137 df C 22.235368 4.063322 7.798435 -0.000186 0.000153 -0.000024 df C 20.383169 3.692952 18.434502 0.000050 0.000117 0.000068 df C 19.235096 14.303810 23.668652 0.000005 0.000132 0.000085 df H 4.329883 14.624020 6.361769 -0.000037 0.000014 -0.000034 df H 6.254218 17.426738 6.429583 -0.000016 0.000022 0.000015 df H 3.519383 17.173003 8.438068 -0.000078 -0.000089 0.000013 df H 13.095702 7.070810 8.154678 -0.000134 -0.000027 -0.000018 df H 15.222513 6.736923 5.546053 0.000001 -0.000033 0.000032 df H 11.877421 7.017291 4.982379 -0.000066 -0.000029 0.000046 df H 5.644561 14.367048 21.373543 0.000002 0.000038 0.000060 df H 5.964524 15.497670 18.182177 0.000015 0.000044 0.000029 df H 6.019414 17.693478 20.756586 -0.000025 -0.000015 0.000083 df H 14.155741 4.225923 17.915102 -0.000026 -0.000015 0.000022 df H 11.786515 5.453856 19.998579 0.000010 0.000023 0.000031 df H 14.882259 6.863432 19.935278 0.000065 0.000008 -0.000033 df H 4.842631 25.130862 20.542462 -0.000150 -0.000095 -0.000008 df H 3.124684 24.992234 17.618653 -0.000073 -0.000023 -0.000041 df H 5.875684 26.959776 17.872956 -0.000036 -0.000038 -0.000073 df H 3.894184 21.400478 8.533322 0.000006 -0.000051 -0.000062 df H 4.248528 23.397693 5.817647 0.000062 -0.000222 -0.000007 df H 2.992727 24.663416 8.708380 0.000023 -0.000075 0.000020 df H 13.315743 20.636084 1.202171 -0.000013 0.000057 0.000011 df H 16.235294 19.131462 2.048234 -0.000013 -0.000007 -0.000022 df H 15.330854 22.050831 3.540818 -0.000057 0.000026 -0.000032 df H 16.649981 20.555654 24.450981 0.000014 -0.000071 -0.000058 df H 14.074229 18.985936 22.890253 0.000028 0.000007 -0.000002 df H 13.452525 21.397432 25.202291 0.000081 0.000039 0.000022 df H 10.367357 28.479715 19.805197 0.000011 -0.000006 0.000004 df H 8.497327 30.384494 17.696889 0.000023 -0.000046 -0.000015 df H 10.690403 31.864201 19.812608 0.000011 -0.000010 -0.000021 df H 22.321647 31.771141 18.029925 -0.000004 -0.000024 0.000021 df H 24.234375 30.711056 20.610532 -0.000005 0.000037 0.000088 df H 21.572006 32.743947 21.200001 0.000056 -0.000019 0.000076 df H 22.514906 33.655693 6.584524 -0.000001 0.000027 -0.000032 df H 23.968360 30.582474 6.624929 -0.000048 0.000019 -0.000046 df H 25.118233 33.053426 8.662388 -0.000036 0.000083 -0.000011 df H 10.234972 28.242406 5.524134 0.000032 0.000020 -0.000035 df H 12.146637 31.019988 5.061107 0.000019 0.000059 0.000031 df H 11.525166 29.865737 8.199343 0.000041 0.000072 -0.000010 df H 23.403458 22.931895 1.372952 0.000014 -0.000016 0.000012 df H 20.507305 21.281498 1.986735 -0.000002 0.000017 -0.000031 df H 23.352366 20.405533 3.636843 -0.000036 -0.000026 0.000020 df H 30.274458 29.327456 5.957200 -0.000069 0.000009 -0.000055 df H 31.922027 29.748287 8.897280 -0.000039 -0.000048 0.000001 df H 28.657528 30.632774 8.636640 -0.000146 -0.000055 -0.000265 df H 32.105827 29.348180 17.822482 0.000069 -0.000012 -0.000072 df H 32.313604 25.973858 18.050857 0.000034 -0.000007 -0.000032 df H 31.250001 27.784225 20.714284 0.000027 -0.000036 -0.000022 df H 21.449853 19.855546 24.515991 -0.000124 0.000012 -0.000075 df H 21.245860 22.851026 22.925597 -0.000078 -0.000032 -0.000009 df H 23.695493 22.304041 25.211661 -0.000016 -0.000033 -0.000012 df H 34.020700 22.072254 17.986720 -0.000012 -0.000028 -0.000003 df H 34.052779 19.446665 20.125168 -0.000006 0.000018 0.000036 df H 31.332828 21.482492 19.988967 -0.000002 -0.000038 0.000048 df H 28.303305 9.399845 18.238647 -0.000003 0.000037 0.000033 df H 26.381310 8.324267 20.808872 -0.000005 0.000020 0.000022 df H 29.442752 9.668927 21.434010 -0.000049 0.000001 0.000067 df H 27.981391 6.426148 8.630331 -0.000008 -0.000043 0.000011 df H 29.874083 8.329904 6.564616 -0.000007 0.000007 0.000003 df H 26.492493 8.676932 6.560885 0.000002 -0.000058 -0.000005 df H 31.499196 21.760297 5.843476 0.000084 0.000020 -0.000063 df H 32.887621 18.700445 5.315304 0.000056 -0.000007 -0.000018 df H 32.133966 19.725892 8.468214 0.000030 -0.000017 -0.000009 df H 20.322848 13.256004 1.231701 0.000016 0.000054 -0.000028 df H 20.174101 16.533854 2.076133 0.000003 0.000003 -0.000009 df H 18.071195 14.305027 3.547306 0.000000 -0.000044 -0.000010 df H 22.092200 3.921546 5.734271 -0.000060 -0.000050 -0.000032 df H 21.721639 2.250244 8.664762 0.000013 -0.000027 0.000018 df H 24.159222 4.585167 8.342096 0.000047 -0.000013 -0.000013 df H 20.520774 3.541824 20.498134 0.000033 -0.000038 -0.000013 df H 21.426598 2.140000 17.540436 -0.000021 -0.000007 -0.000054 df H 18.403132 3.642899 17.847333 0.000017 -0.000036 -0.000063 df H 21.073248 14.797521 22.853569 -0.000013 -0.000016 -0.000011 df H 19.470501 12.838322 25.115877 0.000024 -0.000033 -0.000024 df H 18.345294 15.978333 24.506608 -0.000009 -0.000091 0.000003 df binding energy -20.8666008Ha -567.80934eV -13094.251kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.3557672Ha Electrostatic = -1.7908160Ha Exchange-correlation = 7.3731610Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3991008Ha ===================== Total DFT-D energy = -18979.0490108Ha Total Energy Binding E Time Iter Ef -18979.049011Ha -20.8666008Ha 31.3m 15 Df binding energy extrapolated to T=0K -20.8666008 Ha -567.80934 eV Evaluating last optimization step: Predicted energy change = -0.129E-04 Ha Actual energy change = -0.204E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.932722 11.224197 9.382249 2 S 7.869666 12.317805 11.263867 3 Au 8.408131 9.791108 4.615892 4 S 6.888548 9.712405 2.726343 5 Au 9.530845 12.868641 7.021955 6 Au 11.352815 13.600366 9.011542 7 Au 7.586953 12.943772 5.010856 8 Au 7.694416 8.154495 6.980405 9 Au 6.155849 9.402624 8.954163 10 Au 8.676329 6.443399 5.021447 11 Au 12.313589 11.861903 7.084878 12 Au 14.733817 10.845439 7.760387 13 Au 11.802750 14.401876 6.292700 14 Au 13.769187 10.637752 5.067472 15 Au 7.205198 11.064844 7.002701 16 S 5.282465 8.193055 10.849991 17 S 15.024626 9.759188 3.195831 18 Au 12.743082 8.945752 7.040288 19 Au 11.553586 10.214831 9.416153 20 S 13.042857 10.654411 11.272625 21 Au 10.645721 11.498920 4.667129 22 S 11.323051 12.861592 2.776708 23 Au 12.434306 6.980507 9.000031 24 S 11.242831 16.585569 5.457571 25 S 10.749166 15.032771 10.860228 26 Au 10.463746 7.056265 7.045947 27 S 13.917363 6.807209 10.897158 28 Au 12.912716 6.213816 6.276921 29 S 15.084175 5.623902 5.431988 30 S 16.723980 9.837718 8.659147 31 Au 8.369036 5.477489 7.712214 32 S 6.504420 4.246589 8.603935 33 S 7.313743 5.846477 3.110663 34 S 7.761612 14.456695 3.132967 35 Au 9.356914 8.449238 9.381424 36 S 9.026540 6.932095 11.240708 37 Au 11.007671 8.710709 4.657220 38 S 11.860524 7.472674 2.753172 39 Au 6.886891 13.666967 7.701196 40 Au 5.247244 9.370783 6.225073 41 S 3.664943 7.771543 5.355208 42 S 6.750579 15.911021 8.548843 43 Au 5.877226 6.226346 9.705925 44 Au 5.488740 6.780623 4.256730 45 Au 8.754651 15.475482 9.693894 46 Au 9.467358 15.534752 4.332001 47 Au 15.320363 8.313323 9.763636 48 Au 15.071731 7.697541 4.324569 49 Au 11.215529 5.466782 3.798004 50 S 10.540754 3.394658 4.690298 51 Au 11.034876 3.722674 6.968165 52 Au 10.280061 5.265687 10.152150 53 S 11.594231 3.525181 9.247307 54 Au 13.363317 13.339046 3.842369 55 S 15.494218 13.783041 4.742935 56 Au 14.953978 13.986049 7.025712 57 Au 13.888622 12.570703 10.198599 58 S 14.793734 14.553928 9.300611 59 Au 5.460930 11.249572 3.788377 60 S 3.979740 12.845832 4.692713 61 Au 4.068206 12.265114 6.971165 62 Au 5.793046 12.146256 10.173421 63 S 3.641151 11.874069 9.252759 64 Au 9.990116 9.980403 7.018635 65 C 2.692094 8.540262 4.000080 66 C 7.120719 4.027331 3.274939 67 C 3.461717 8.351016 10.663020 68 C 7.095697 3.145923 9.950040 69 C 2.647996 13.327945 9.776898 70 C 2.293222 12.336195 4.173873 71 C 7.750802 10.723186 1.454482 72 C 7.796310 10.994467 12.538768 73 C 5.469387 15.977187 9.862872 74 C 11.805545 16.512933 10.594652 75 C 12.402929 17.053566 4.112056 76 C 6.272601 15.520829 3.294919 77 C 11.786370 11.628263 1.494168 78 C 15.927799 15.497729 4.245860 79 C 16.539463 14.628976 9.866718 80 C 11.922843 11.345661 12.557000 81 C 17.388528 10.906920 9.996545 82 C 14.695475 5.155032 10.694445 83 C 14.901204 4.385037 4.090377 84 C 16.701197 10.471650 3.429068 85 C 10.568259 7.723097 1.469214 86 C 11.766450 2.150217 4.126754 87 C 10.786308 1.954226 9.755118 88 C 10.178775 7.569250 12.524911 89 H 2.291276 7.738698 3.366503 90 H 3.309590 9.221833 3.402389 91 H 1.862377 9.087562 4.465234 92 H 6.929947 3.741711 4.315270 93 H 8.055407 3.565026 2.934845 94 H 6.285261 3.713391 2.636561 95 H 2.986973 7.602714 11.310392 96 H 3.156290 8.201014 9.621594 97 H 3.185337 9.362985 10.983912 98 H 7.490895 2.236262 9.480264 99 H 6.237155 2.886056 10.582792 100 H 7.875352 3.631972 10.549295 101 H 2.562610 13.298679 10.870603 102 H 1.653511 13.225321 9.323390 103 H 3.109278 14.266499 9.457961 104 H 2.060714 11.324645 4.515640 105 H 2.248224 12.381526 3.078566 106 H 1.583683 13.051318 4.608276 107 H 7.046388 10.920145 0.636162 108 H 8.591348 10.123934 1.083879 109 H 8.112739 11.668797 1.873720 110 H 8.810791 10.877584 12.938902 111 H 7.447761 10.046925 12.113000 112 H 7.118769 11.323033 13.336478 113 H 5.486169 15.070816 10.480459 114 H 4.496592 16.078782 9.364790 115 H 5.657118 16.861809 10.484380 116 H 11.812107 16.812564 9.541025 117 H 12.824279 16.251591 10.906624 118 H 11.415414 17.327351 11.218557 119 H 11.914375 17.809826 3.484380 120 H 12.683510 16.183548 3.505761 121 H 13.291996 17.491120 4.583938 122 H 5.416114 14.945237 2.923246 123 H 6.427723 16.415071 2.678223 124 H 6.098855 15.804267 4.338905 125 H 12.384577 12.135036 0.726535 126 H 10.851998 11.261684 1.051335 127 H 12.357540 10.798143 1.924534 128 H 16.020553 15.519421 3.152414 129 H 16.892409 15.742116 4.708238 130 H 15.164911 16.210166 4.570313 131 H 16.989672 15.530388 9.431251 132 H 17.099623 13.744774 9.552102 133 H 16.536789 14.702779 10.961527 134 H 11.350773 10.507103 12.973304 135 H 11.242825 12.092242 12.131703 136 H 12.539115 11.802790 13.341437 137 H 18.002979 11.680134 9.518163 138 H 18.019954 10.290732 10.649780 139 H 16.580619 11.368045 10.577706 140 H 14.977464 4.974184 9.651476 141 H 13.960388 4.405012 11.011581 142 H 15.580433 5.116576 11.342390 143 H 14.807114 3.400571 4.566974 144 H 15.808684 4.407996 3.473845 145 H 14.019224 4.591635 3.471871 146 H 16.668657 11.515053 3.092234 147 H 17.403380 9.895849 2.812738 148 H 17.004563 10.438493 4.481186 149 H 10.754388 7.014775 0.651788 150 H 10.675675 8.749339 1.098642 151 H 9.562864 7.569894 1.877154 152 H 11.690689 2.075193 3.034446 153 H 11.494596 1.190778 4.585194 154 H 12.784509 2.426366 4.414447 155 H 10.859126 1.874253 10.847145 156 H 11.338468 1.132439 9.281999 157 H 9.738518 1.927739 9.444402 158 H 11.151482 7.830511 12.093588 159 H 10.303345 6.793747 13.290750 160 H 9.707912 8.455370 12.968338 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.130E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.089521 Norm of Displacement of Cartesian Coordinates: 0.079948 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 73 -18979.0490108 -0.0000204 0.000249 0.017475 Step 73 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.204078E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.248975E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.174754E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.649939Ha -20.4675290Ha 1.51E-02 31.4m 1 Ef -18978.642592Ha -20.4601823Ha 1.18E-02 31.4m 2 Ef -18978.650721Ha -20.4683113Ha 2.43E-03 31.4m 3 Ef -18978.650086Ha -20.4676763Ha 1.17E-03 31.4m 4 Ef -18978.649998Ha -20.4675883Ha 8.23E-04 31.4m 5 Ef -18978.649961Ha -20.4675513Ha 5.60E-04 31.5m 6 Ef -18978.649959Ha -20.4675494Ha 9.02E-05 31.5m 7 Ef -18978.649980Ha -20.4675695Ha 3.85E-05 31.5m 8 Ef -18978.649984Ha -20.4675738Ha 1.84E-05 31.5m 9 Ef -18978.649985Ha -20.4675753Ha 1.10E-05 31.5m 10 Ef -18978.649986Ha -20.4675761Ha 6.60E-06 31.6m 11 Ef -18978.649987Ha -20.4675772Ha 2.31E-06 31.6m 12 Ef -18978.649988Ha -20.4675776Ha 1.01E-06 31.6m 13 Ef -18978.649988Ha -20.4675778Ha 6.12E-07 31.6m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16643Ha -4.529eV Energy of Lowest Unoccupied Molecular Orbital: -0.11476Ha -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 16.882890 21.209762 17.731432 -0.000282 -0.001346 0.000449 df S 14.871392 23.275938 21.284216 0.000265 0.000214 -0.000372 df Au 15.889246 18.499829 8.724516 0.000345 0.000851 -0.000503 df S 13.018351 18.353006 5.152865 -0.000444 -0.000730 0.000039 df Au 18.011231 24.318131 13.270666 0.000065 -0.000114 -0.000050 df Au 21.454203 25.702089 17.032035 0.001566 0.002879 0.001287 df Au 14.338562 24.457985 9.469678 -0.002407 0.001546 -0.001036 df Au 14.539484 15.408802 13.191941 0.000145 0.000039 -0.000100 df Au 11.629073 17.767756 16.920982 -0.003908 -0.000468 0.001432 df Au 16.396031 12.175540 9.490029 -0.001194 -0.002630 -0.000974 df Au 23.270105 22.414068 13.390679 0.000223 0.000296 -0.000072 df Au 27.846041 20.495234 14.663659 -0.002977 -0.000829 0.001106 df Au 22.304513 27.215097 11.892741 -0.001946 -0.003130 -0.001035 df Au 26.021390 20.102965 9.577358 0.003089 0.000878 -0.001261 df Au 13.617005 20.907781 13.234823 0.000191 0.000069 -0.000223 df S 9.977167 15.480861 20.501248 -0.000298 0.000022 0.000243 df S 28.392707 18.442195 6.041438 0.000006 0.000196 0.000036 df Au 24.083199 16.903187 13.306177 -0.000049 0.000012 -0.000070 df Au 21.834709 19.298443 17.796047 -0.000933 0.001106 0.000269 df S 24.647416 20.133364 21.304690 0.000820 -0.000716 -0.000027 df Au 20.118727 21.728072 8.821306 0.000718 -0.000777 -0.000288 df S 21.400006 24.301625 5.248377 -0.000265 0.000220 0.000163 df Au 23.499333 13.188906 17.010310 0.002427 -0.002981 0.001431 df S 21.246345 31.342675 10.314499 0.000051 0.000168 -0.000230 df S 20.310190 28.410410 20.523101 0.000304 0.000175 0.000055 df Au 19.773681 13.333930 13.317500 0.000104 -0.000272 -0.000196 df S 26.304994 12.862100 20.593853 0.000143 0.000020 -0.000066 df Au 24.401641 11.740623 11.862657 -0.002280 0.003019 -0.000918 df S 28.504777 10.626180 10.265108 -0.000163 -0.000278 -0.000027 df S 31.604759 18.591037 16.364145 0.000263 -0.000245 0.000313 df Au 15.812997 10.348126 14.573335 0.001025 0.002495 0.001089 df S 12.287486 8.022892 16.258089 -0.000150 -0.000330 0.000202 df S 13.818872 11.050061 5.880749 0.000260 0.000008 -0.000212 df S 14.671581 27.317678 5.920919 0.000119 0.000378 0.000072 df Au 17.679753 15.965751 17.729185 0.000788 0.000422 0.000293 df S 17.058088 13.100569 21.244702 -0.000442 -0.000299 -0.000180 df Au 20.803014 16.458410 8.802087 -0.001467 -0.000150 -0.000376 df S 22.413136 14.119866 5.202008 0.001170 -0.000107 0.000095 df Au 13.013839 25.826429 14.552753 0.001664 -0.001339 0.001253 df Au 9.914767 17.709208 11.762808 0.003897 0.000507 -0.001335 df S 6.921361 14.690963 10.119497 -0.000027 0.000182 0.000084 df S 12.754313 30.068638 16.153032 0.000244 0.000080 0.000088 df Au 11.102975 11.763531 18.341590 0.000580 0.000289 -0.000338 df Au 10.366908 12.815499 8.042756 -0.000207 -0.000118 0.000002 df Au 16.542101 29.246524 18.317257 -0.000286 -0.000232 -0.000221 df Au 17.893488 29.355978 8.186257 -0.000042 -0.000490 0.000154 df Au 28.954545 15.710219 18.452495 -0.000382 0.000336 -0.000183 df Au 28.483897 14.545697 8.173966 0.000220 -0.000024 -0.000145 df Au 21.191727 10.329787 7.177517 -0.000984 0.000431 0.000022 df S 19.914538 6.414934 8.864589 0.000707 -0.000297 -0.000214 df Au 20.854295 7.035886 13.168450 -0.000316 -0.000021 0.000042 df Au 19.427040 9.951074 19.185719 -0.000050 0.000095 0.000014 df S 21.911106 6.662651 17.475968 0.000204 -0.000078 0.000100 df Au 25.254832 25.207275 7.261867 -0.000160 0.000250 -0.000111 df S 29.280841 26.045964 8.962960 -0.000128 -0.000065 -0.000209 df Au 28.259836 26.433982 13.276265 0.000192 -0.000180 0.000172 df Au 26.243563 23.754424 19.272084 -0.000953 0.000559 0.000083 df S 27.954161 27.502929 17.577087 0.000457 -0.000139 -0.000157 df Au 10.321685 21.260146 7.158677 0.000842 0.000707 -0.000071 df S 7.524846 24.277588 8.867930 -0.000511 -0.000407 0.000083 df Au 7.688600 23.178631 13.174588 -0.000079 -0.000198 -0.000005 df Au 10.946988 22.951555 19.222045 -0.000102 0.000909 0.000429 df S 6.878963 22.435553 17.486283 0.000134 -0.000354 -0.000251 df Au 18.879149 18.858067 13.265366 0.000144 -0.000165 0.000127 df C 5.083769 16.142898 7.557753 0.000203 -0.000085 0.000057 df C 13.451214 7.612001 6.191797 0.000103 0.000101 0.000068 df C 6.536329 15.776789 20.143277 0.000056 -0.000009 -0.000110 df C 13.407487 5.943335 18.800480 -0.000105 0.000024 -0.000130 df C 5.000207 25.181241 18.477996 0.000182 0.000030 0.000105 df C 4.337316 23.318305 7.887123 0.000073 0.000234 0.000043 df C 14.649595 20.261944 2.750353 0.000011 -0.000138 0.000209 df C 14.731176 20.774680 23.692731 -0.000057 0.000122 -0.000037 df C 10.335158 30.194163 18.638033 -0.000072 0.000179 -0.000074 df C 22.305246 31.208186 20.021460 -0.000110 -0.000116 -0.000106 df C 23.440188 32.228197 7.772700 0.000094 -0.000097 0.000048 df C 11.859486 29.330986 6.224950 -0.000009 -0.000254 -0.000059 df C 22.273663 21.968614 2.827584 -0.000097 0.000048 0.000125 df C 30.102031 29.284766 8.020143 0.000331 -0.000009 0.000364 df C 31.251736 27.644286 18.652130 -0.000087 0.000032 0.000163 df C 22.531125 21.443378 23.729722 0.000374 -0.000006 -0.000089 df C 32.861804 20.610848 18.891579 0.000015 0.000108 -0.000090 df C 27.776406 9.741944 20.207250 -0.000003 0.000113 0.000023 df C 28.156743 8.290058 7.724405 0.000017 0.000153 0.000126 df C 31.561649 19.788336 6.480463 -0.000257 -0.000128 0.000112 df C 19.972520 14.592871 2.774666 0.000091 0.000075 0.000092 df C 22.228776 4.064760 7.793446 -0.000207 0.000246 -0.000071 df C 20.386609 3.693476 18.437776 0.000067 0.000046 0.000043 df C 19.238541 14.305333 23.668204 0.000032 0.000099 -0.000024 df H 4.326236 14.627200 6.361877 -0.000022 0.000011 -0.000001 df H 6.251232 17.429768 6.427419 -0.000014 0.000062 0.000010 df H 3.515789 17.178810 8.435005 -0.000106 -0.000044 -0.000013 df H 13.092962 7.072921 8.158336 -0.000101 -0.000026 -0.000008 df H 15.216293 6.737164 5.547125 0.000014 -0.000042 0.000017 df H 11.870943 7.019964 4.986830 -0.000049 -0.000033 0.000030 df H 5.638557 14.363392 21.366979 -0.000010 0.000016 0.000026 df H 5.962013 15.489493 18.174941 -0.000002 0.000001 0.000028 df H 6.012155 17.689772 20.746023 -0.000012 -0.000012 0.000071 df H 14.162761 4.228543 17.911889 -0.000009 -0.000008 0.000033 df H 11.785148 5.444722 19.993238 0.000029 0.000053 0.000077 df H 14.875243 6.865000 19.937643 0.000043 0.000005 0.000007 df H 4.834506 25.122715 20.544300 -0.000130 -0.000074 -0.000026 df H 3.123088 24.989213 17.615968 -0.000033 -0.000001 -0.000069 df H 5.873127 26.955870 17.879793 -0.000048 -0.000018 -0.000086 df H 3.897880 21.403786 8.524166 -0.000010 -0.000055 -0.000058 df H 4.249018 23.415168 5.817780 0.000033 -0.000132 -0.000010 df H 2.997104 24.665901 8.715439 0.000006 -0.000065 0.000004 df H 13.320179 20.633955 1.202328 0.000002 0.000065 -0.000022 df H 16.238480 19.129292 2.051337 0.000000 -0.000007 -0.000035 df H 15.333379 22.049217 3.542159 -0.000047 0.000044 -0.000038 df H 16.647522 20.553902 24.451002 0.000032 -0.000075 -0.000044 df H 14.073204 18.983942 22.887808 0.000000 -0.000009 0.000022 df H 13.448772 21.394894 25.198890 0.000039 0.000024 0.000030 df H 10.373241 28.484884 19.810187 0.000014 -0.000002 0.000023 df H 8.494841 30.377055 17.698872 0.000000 -0.000092 -0.000001 df H 10.687565 31.869691 19.807940 0.000062 -0.000016 0.000012 df H 22.320168 31.772668 18.029847 -0.000002 -0.000003 0.000013 df H 24.229889 30.716396 20.614201 0.000001 0.000030 0.000078 df H 21.564803 32.748231 21.197220 0.000032 0.000007 0.000048 df H 22.517020 33.656970 6.586198 -0.000006 0.000004 -0.000033 df H 23.970966 30.584031 6.627345 -0.000053 0.000012 -0.000039 df H 25.119707 33.054903 8.665576 -0.000035 0.000069 -0.000006 df H 10.240633 28.246080 5.518946 0.000021 0.000021 -0.000036 df H 12.155850 31.022360 5.062503 0.000021 0.000082 0.000055 df H 11.528676 29.864563 8.197957 0.000031 0.000073 -0.000008 df H 23.401866 22.924899 1.374189 0.000027 -0.000015 0.000004 df H 20.507421 21.274175 1.993356 0.000003 0.000024 -0.000029 df H 23.355213 20.401262 3.640530 -0.000013 -0.000019 -0.000012 df H 30.275262 29.324099 5.953622 -0.000071 0.000021 -0.000058 df H 31.926192 29.745351 8.891866 -0.000043 -0.000051 0.000009 df H 28.662676 30.633514 8.633588 -0.000128 -0.000022 -0.000257 df H 32.103927 29.347690 17.830697 0.000065 -0.000019 -0.000079 df H 32.311415 25.973353 18.059740 0.000051 -0.000000 -0.000040 df H 31.241568 27.784141 20.720899 -0.000016 -0.000028 -0.000041 df H 21.457414 19.858996 24.527068 -0.000121 0.000001 -0.000056 df H 21.239767 22.846655 22.922887 -0.000078 0.000005 0.000010 df H 23.695741 22.318652 25.205401 -0.000017 0.000002 -0.000009 df H 34.020969 22.073741 17.987815 0.000006 -0.000025 0.000009 df H 34.057421 19.445994 20.123285 -0.000002 0.000013 0.000016 df H 31.335431 21.479677 19.992316 -0.000007 -0.000050 0.000045 df H 28.307868 9.401195 18.235637 0.000003 -0.000001 0.000019 df H 26.388836 8.322840 20.806029 -0.000001 0.000002 -0.000015 df H 29.450232 9.668334 21.429584 -0.000035 -0.000018 0.000035 df H 27.981278 6.426905 8.619753 0.000023 -0.000065 -0.000032 df H 29.870032 8.337518 6.557099 -0.000004 0.000006 0.000001 df H 26.488427 8.683840 6.558804 -0.000021 -0.000019 -0.000017 df H 31.500021 21.760561 5.845119 0.000091 0.000055 -0.000058 df H 32.887397 18.700631 5.314209 0.000035 0.000006 -0.000017 df H 32.136065 19.724696 8.468308 0.000023 -0.000010 -0.000007 df H 20.327970 13.256737 1.228832 0.000007 0.000048 0.000011 df H 20.172518 16.533520 2.077289 -0.000009 0.000015 0.000007 df H 18.072254 14.298546 3.543254 -0.000032 -0.000079 -0.000013 df H 22.074869 3.918491 5.730406 -0.000091 -0.000067 -0.000005 df H 21.723786 2.252144 8.665938 0.000038 -0.000038 0.000024 df H 24.154437 4.591409 8.325754 0.000024 -0.000019 -0.000018 df H 20.521224 3.546150 20.501880 0.000007 -0.000019 -0.000005 df H 21.433852 2.140894 17.547782 0.000005 0.000028 -0.000024 df H 18.407352 3.640266 17.848198 0.000006 -0.000023 -0.000049 df H 21.077950 14.793395 22.852518 0.000000 -0.000016 0.000007 df H 19.470578 12.842609 25.118893 0.000017 -0.000037 0.000007 df H 18.352431 15.983493 24.503070 -0.000019 -0.000066 0.000032 df binding energy -20.8666222Ha -567.80992eV -13094.265kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.3440223Ha Electrostatic = -1.8017819Ha Exchange-correlation = 7.3723042Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3990444Ha ===================== Total DFT-D energy = -18979.0490323Ha Total Energy Binding E Time Iter Ef -18979.049032Ha -20.8666222Ha 31.7m 15 Df binding energy extrapolated to T=0K -20.8666222 Ha -567.80992 eV Evaluating last optimization step: Predicted energy change = -0.130E-04 Ha Actual energy change = -0.214E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.934041 11.223723 9.383070 2 S 7.869602 12.317096 11.263122 3 Au 8.408227 9.789688 4.616815 4 S 6.889014 9.711992 2.726779 5 Au 9.531133 12.868600 7.022534 6 Au 11.353075 13.600960 9.012965 7 Au 7.587640 12.942608 5.011138 8 Au 7.693963 8.153987 6.980874 9 Au 6.153841 9.402291 8.954198 10 Au 8.676406 6.443019 5.021907 11 Au 12.314009 11.861014 7.086042 12 Au 14.735490 10.845611 7.759674 13 Au 11.803040 14.401609 6.293368 14 Au 13.769927 10.638031 5.068119 15 Au 7.205809 11.063921 7.003567 16 S 5.279689 8.192119 10.848793 17 S 15.024773 9.759189 3.196991 18 Au 12.744280 8.944782 7.041326 19 Au 11.554430 10.212296 9.417263 20 S 13.042851 10.654118 11.273956 21 Au 10.646372 11.498001 4.668034 22 S 11.324395 12.859866 2.777322 23 Au 12.435312 6.979268 9.001468 24 S 11.243082 16.585829 5.458198 25 S 10.747690 15.034142 10.860357 26 Au 10.463781 7.056012 7.047317 27 S 13.920004 6.806330 10.897798 28 Au 12.912792 6.212870 6.277448 29 S 15.084079 5.623132 5.432061 30 S 16.724518 9.837953 8.659532 31 Au 8.367878 5.475993 7.711877 32 S 6.502257 4.245532 8.603410 33 S 7.312632 5.847441 3.111958 34 S 7.763866 14.455893 3.133216 35 Au 9.355722 8.448711 9.381881 36 S 9.026752 6.932523 11.242212 37 Au 11.008481 8.709416 4.657864 38 S 11.860521 7.471911 2.752784 39 Au 6.886627 13.666758 7.700985 40 Au 5.246669 9.371309 6.224610 41 S 3.662626 7.774123 5.355007 42 S 6.749292 15.911638 8.547816 43 Au 5.875442 6.224992 9.705951 44 Au 5.485931 6.781670 4.256043 45 Au 8.753703 15.476594 9.693075 46 Au 9.468826 15.534515 4.331981 47 Au 15.322085 8.313490 9.764640 48 Au 15.073029 7.697251 4.325476 49 Au 11.214179 5.466288 3.798178 50 S 10.538319 3.394637 4.690938 51 Au 11.035618 3.723231 6.968444 52 Au 10.280347 5.265882 10.152645 53 S 11.594858 3.525723 9.247884 54 Au 13.364281 13.339116 3.842814 55 S 15.494754 13.782931 4.742994 56 Au 14.954461 13.988261 7.025497 57 Au 13.887495 12.570300 10.198348 58 S 14.792705 14.553923 9.301394 59 Au 5.462001 11.250385 3.788209 60 S 3.981977 12.847146 4.692706 61 Au 4.068632 12.265603 6.971692 62 Au 5.792896 12.145440 10.171868 63 S 3.640191 11.872383 9.253343 64 Au 9.990415 9.979259 7.019729 65 C 2.690215 8.542454 3.999391 66 C 7.118076 4.028097 3.276558 67 C 3.458876 8.348717 10.659363 68 C 7.094937 3.145077 9.948786 69 C 2.645996 13.325339 9.778135 70 C 2.295209 12.339516 4.173686 71 C 7.752232 10.722159 1.455424 72 C 7.795403 10.993487 12.537653 73 C 5.469130 15.978063 9.862822 74 C 11.803428 16.514661 10.594900 75 C 12.404013 17.054427 4.113136 76 C 6.275770 15.521289 3.294101 77 C 11.786715 11.625290 1.496293 78 C 15.929309 15.496831 4.244077 79 C 16.537707 14.628726 9.870282 80 C 11.922958 11.347347 12.557228 81 C 17.389718 10.906791 9.996993 82 C 14.698641 5.155215 10.693216 83 C 14.899907 4.386910 4.087579 84 C 16.701706 10.471537 3.429313 85 C 10.569003 7.722215 1.468290 86 C 11.762962 2.150978 4.124114 87 C 10.788129 1.954503 9.756851 88 C 10.180597 7.570056 12.524674 89 H 2.289346 7.740381 3.366560 90 H 3.308009 9.223436 3.401244 91 H 1.860475 9.090635 4.463612 92 H 6.928497 3.742828 4.317206 93 H 8.052115 3.565154 2.935412 94 H 6.281833 3.714805 2.638917 95 H 2.983796 7.600780 11.306918 96 H 3.154961 8.196687 9.617765 97 H 3.181496 9.361024 10.978323 98 H 7.494611 2.237649 9.478563 99 H 6.236432 2.881223 10.579966 100 H 7.871640 3.632802 10.550546 101 H 2.558311 13.294368 10.871575 102 H 1.652667 13.223722 9.321969 103 H 3.107925 14.264432 9.461579 104 H 2.062669 11.326396 4.510794 105 H 2.248484 12.390773 3.078636 106 H 1.585999 13.052632 4.612012 107 H 7.048735 10.919019 0.636244 108 H 8.593034 10.122785 1.085521 109 H 8.114075 11.667943 1.874430 110 H 8.809489 10.876656 12.938913 111 H 7.447219 10.045870 12.111706 112 H 7.116784 11.321691 13.334678 113 H 5.489283 15.073552 10.483099 114 H 4.495276 16.074845 9.365840 115 H 5.655616 16.864714 10.481910 116 H 11.811324 16.813372 9.540984 117 H 12.821905 16.254417 10.908565 118 H 11.411602 17.329618 11.217086 119 H 11.915494 17.810502 3.485266 120 H 12.684889 16.184372 3.507040 121 H 13.292776 17.491901 4.585626 122 H 5.419109 14.947182 2.920501 123 H 6.432599 16.416326 2.678961 124 H 6.100713 15.803646 4.338172 125 H 12.383734 12.131334 0.727190 126 H 10.852060 11.257809 1.054839 127 H 12.359047 10.795883 1.926486 128 H 16.020978 15.517645 3.150521 129 H 16.894613 15.740562 4.705373 130 H 15.167635 16.210557 4.568698 131 H 16.988667 15.530129 9.435598 132 H 17.098465 13.744507 9.556803 133 H 16.532326 14.702734 10.965027 134 H 11.354774 10.508928 12.979165 135 H 11.239601 12.089929 12.130270 136 H 12.539246 11.810522 13.338124 137 H 18.003121 11.680921 9.518742 138 H 18.022411 10.290377 10.648784 139 H 16.581996 11.366556 10.579478 140 H 14.979879 4.974898 9.649884 141 H 13.964371 4.404257 11.010076 142 H 15.584391 5.116262 11.340047 143 H 14.807054 3.400972 4.561377 144 H 15.806540 4.412025 3.469867 145 H 14.017072 4.595290 3.470769 146 H 16.669093 11.515193 3.093104 147 H 17.403261 9.895948 2.812158 148 H 17.005673 10.437860 4.481235 149 H 10.757099 7.015163 0.650270 150 H 10.674837 8.749162 1.099254 151 H 9.563425 7.566465 1.875009 152 H 11.681518 2.073576 3.032400 153 H 11.495732 1.191783 4.585817 154 H 12.781978 2.429669 4.405799 155 H 10.859364 1.876542 10.849127 156 H 11.342306 1.132913 9.285886 157 H 9.740751 1.926346 9.444860 158 H 11.153971 7.828327 12.093032 159 H 10.303386 6.796016 13.292346 160 H 9.711688 8.458100 12.966466 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.131E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.079938 Norm of Displacement of Cartesian Coordinates: 0.083956 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 74 -18979.0490323 -0.0000214 0.000235 0.018138 Step 74 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.214295E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.235238E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.181384E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.650003Ha -20.4675934Ha 1.51E-02 31.8m 1 Ef -18978.642660Ha -20.4602504Ha 1.18E-02 31.8m 2 Ef -18978.650783Ha -20.4683725Ha 2.43E-03 31.8m 3 Ef -18978.650154Ha -20.4677438Ha 1.17E-03 31.9m 4 Ef -18978.650066Ha -20.4676558Ha 8.23E-04 31.9m 5 Ef -18978.650029Ha -20.4676189Ha 5.59E-04 31.9m 6 Ef -18978.650027Ha -20.4676172Ha 9.03E-05 31.9m 7 Ef -18978.650047Ha -20.4676373Ha 3.85E-05 31.9m 8 Ef -18978.650052Ha -20.4676416Ha 1.83E-05 32.0m 9 Ef -18978.650053Ha -20.4676430Ha 1.10E-05 32.0m 10 Ef -18978.650054Ha -20.4676438Ha 6.58E-06 32.0m 11 Ef -18978.650055Ha -20.4676450Ha 2.29E-06 32.0m 12 Ef -18978.650055Ha -20.4676454Ha 9.99E-07 32.0m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16640Ha -4.528eV Energy of Lowest Unoccupied Molecular Orbital: -0.11477Ha -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 16.884758 21.208923 17.732517 -0.000356 -0.001331 0.000534 df S 14.870574 23.274349 21.281989 0.000369 0.000195 -0.000401 df Au 15.889916 18.497599 8.726647 0.000278 0.000813 -0.000470 df S 13.018957 18.352485 5.154553 -0.000415 -0.000750 0.000014 df Au 18.011979 24.318621 13.271735 0.000004 -0.000043 -0.000094 df Au 21.454595 25.703772 17.034177 0.001583 0.002953 0.001397 df Au 14.340496 24.455286 9.470503 -0.002415 0.001514 -0.001010 df Au 14.539004 15.407447 13.192265 0.000166 0.000061 -0.000130 df Au 11.625663 17.765512 16.920197 -0.003942 -0.000465 0.001472 df Au 16.396363 12.174451 9.490483 -0.001214 -0.002667 -0.001052 df Au 23.271088 22.412267 13.393041 0.000274 0.000156 -0.000118 df Au 27.849329 20.496047 14.663375 -0.002843 -0.000867 0.001102 df Au 22.305510 27.215085 11.894824 -0.001956 -0.003094 -0.001024 df Au 26.023645 20.104010 9.578707 0.003150 0.000883 -0.001360 df Au 13.618393 20.905363 13.236591 0.000234 -0.000009 -0.000214 df S 9.971425 15.477216 20.497403 -0.000212 0.000017 0.000176 df S 28.394578 18.442328 6.044564 -0.000093 0.000193 0.000103 df Au 24.085665 16.902221 13.307909 -0.000034 -0.000037 -0.000021 df Au 21.836579 19.293811 17.797988 -0.000867 0.001087 0.000297 df S 24.647615 20.131567 21.306894 0.000863 -0.000752 -0.000046 df Au 20.120739 21.726637 8.823047 0.000758 -0.000717 -0.000335 df S 21.403904 24.298854 5.249945 -0.000234 0.000178 0.000092 df Au 23.500604 13.187543 17.011694 0.002392 -0.003018 0.001414 df S 21.246695 31.343470 10.316100 -0.000053 0.000176 -0.000223 df S 20.307101 28.414691 20.521904 0.000236 0.000143 0.000046 df Au 19.772954 13.334523 13.319729 0.000107 -0.000090 -0.000192 df S 26.311059 12.860418 20.592923 0.000230 -0.000064 -0.000003 df Au 24.401781 11.739866 11.863684 -0.002183 0.002991 -0.000948 df S 28.505031 10.625526 10.266180 -0.000142 -0.000133 0.000060 df S 31.606749 18.592842 16.363597 0.000128 -0.000230 0.000271 df Au 15.810536 10.344937 14.572775 0.000971 0.002389 0.001095 df S 12.283311 8.019475 16.256478 -0.000287 -0.000357 0.000224 df S 13.814058 11.051041 5.885282 0.000333 0.000106 -0.000170 df S 14.675710 27.315274 5.921162 0.000127 0.000361 0.000053 df Au 17.677893 15.965091 17.730038 0.000780 0.000441 0.000269 df S 17.058377 13.101473 21.246853 -0.000509 -0.000180 -0.000087 df Au 20.804871 16.456109 8.803001 -0.001418 -0.000203 -0.000400 df S 22.413744 14.117928 5.201712 0.001164 -0.000051 0.000036 df Au 13.014128 25.825209 14.552780 0.001671 -0.001367 0.001259 df Au 9.914231 17.709245 11.761891 0.003852 0.000462 -0.001342 df S 6.915522 14.695513 10.121055 -0.000030 0.000212 0.000112 df S 12.751858 30.069919 16.149349 0.000203 0.000175 0.000055 df Au 11.098856 11.759579 18.339986 0.000572 0.000271 -0.000313 df Au 10.361003 12.818236 8.044398 -0.000211 -0.000100 -0.000036 df Au 16.540821 29.249608 18.313829 -0.000187 -0.000225 -0.000170 df Au 17.897017 29.354964 8.185632 -0.000044 -0.000457 0.000154 df Au 28.958699 15.710673 18.452073 -0.000321 0.000362 -0.000175 df Au 28.484995 14.546430 8.178343 0.000188 -0.000066 -0.000105 df Au 21.190103 10.328258 7.178432 -0.000977 0.000341 0.000075 df S 19.910425 6.414356 8.865613 0.000650 -0.000312 -0.000244 df Au 20.855990 7.036643 13.168418 -0.000256 0.000043 0.000056 df Au 19.427926 9.951521 19.186230 0.000065 -0.000008 -0.000023 df S 21.912387 6.664038 17.476141 0.000166 -0.000079 0.000091 df Au 25.258481 25.207830 7.262830 -0.000038 0.000303 -0.000067 df S 29.283277 26.047207 8.963301 -0.000186 -0.000138 -0.000205 df Au 28.260824 26.438358 13.275579 0.000215 -0.000142 0.000039 df Au 26.241667 23.752692 19.272282 -0.000950 0.000581 0.000087 df S 27.950980 27.502186 17.578497 0.000375 -0.000144 -0.000054 df Au 10.323090 21.262025 7.159053 0.000801 0.000783 -0.000023 df S 7.528505 24.281109 8.867334 -0.000468 -0.000389 -0.000098 df Au 7.687978 23.180448 13.175199 -0.000061 -0.000174 -0.000013 df Au 10.945676 22.949400 19.218210 -0.000175 0.000898 0.000332 df S 6.875935 22.432236 17.487209 0.000114 -0.000411 -0.000067 df Au 18.879841 18.856424 13.267311 0.000088 -0.000218 0.000187 df C 5.077521 16.147381 7.559385 0.000111 -0.000128 0.000040 df C 13.445173 7.612286 6.195946 -0.000051 -0.000059 0.000082 df C 6.530532 15.771677 20.134161 0.000006 0.000050 -0.000025 df C 13.405596 5.940962 18.798528 -0.000073 0.000045 -0.000187 df C 4.996655 25.176525 18.482159 0.000019 -0.000050 0.000097 df C 4.340187 23.324993 7.886573 0.000162 0.000023 0.000068 df C 14.652070 20.259333 2.751869 -0.000057 -0.000120 0.000224 df C 14.727972 20.773250 23.690653 0.000039 0.000092 -0.000081 df C 10.334938 30.194446 18.636709 -0.000063 0.000184 -0.000109 df C 22.301496 31.212790 20.018226 -0.000086 -0.000124 0.000004 df C 23.443262 32.231101 7.776543 0.000112 0.000033 -0.000067 df C 11.865650 29.331639 6.224590 0.000066 -0.000153 -0.000079 df C 22.276903 21.963826 2.831717 -0.000160 0.000060 0.000220 df C 30.104926 29.284568 8.015927 0.000159 -0.000057 0.000193 df C 31.247799 27.643703 18.657041 0.000024 -0.000010 0.000150 df C 22.530305 21.443600 23.730447 0.000216 -0.000056 -0.000141 df C 32.864531 20.610268 18.892860 0.000013 0.000076 -0.000026 df C 27.783350 9.742332 20.200252 -0.000087 0.000285 0.000108 df C 28.154793 8.292709 7.721281 -0.000017 0.000007 0.000044 df C 31.563938 19.790060 6.481033 -0.000069 -0.000107 0.000045 df C 19.973375 14.590722 2.774103 0.000146 0.000087 0.000036 df C 22.223273 4.065019 7.789411 -0.000171 0.000233 -0.000073 df C 20.389629 3.694930 18.441263 0.000053 -0.000038 -0.000004 df C 19.241147 14.306548 23.667793 0.000055 0.000007 -0.000119 df H 4.317239 14.630844 6.366456 0.000018 0.000001 0.000026 df H 6.246088 17.431050 6.426481 -0.000013 0.000081 0.000016 df H 3.512154 17.187386 8.436405 -0.000095 0.000003 -0.000028 df H 13.092331 7.073163 8.163441 -0.000023 -0.000008 0.000007 df H 15.208965 6.738000 5.546931 0.000020 -0.000027 0.000008 df H 11.862683 7.021311 4.993561 -0.000004 -0.000022 0.000002 df H 5.631399 14.359184 21.357881 -0.000017 -0.000015 -0.000019 df H 5.959639 15.480720 18.165284 -0.000015 -0.000033 0.000016 df H 6.005063 17.685651 20.732567 0.000007 -0.000003 0.000036 df H 14.170222 4.230648 17.909434 -0.000002 -0.000007 0.000036 df H 11.782567 5.434272 19.986987 0.000026 0.000072 0.000104 df H 14.866729 6.866345 19.941165 0.000014 -0.000003 0.000040 df H 4.829262 25.114239 20.548165 -0.000066 -0.000035 -0.000035 df H 3.120902 24.987745 17.616848 0.000023 0.000021 -0.000087 df H 5.871579 26.952042 17.889251 -0.000038 0.000003 -0.000049 df H 3.900853 21.407898 8.515795 -0.000023 -0.000044 -0.000029 df H 4.248000 23.433307 5.817811 -0.000013 -0.000004 -0.000015 df H 3.000872 24.669263 8.722100 -0.000020 -0.000031 -0.000025 df H 13.324082 20.630598 1.202449 0.000017 0.000042 -0.000044 df H 16.240977 19.125577 2.054593 0.000012 -0.000007 -0.000034 df H 15.336730 22.046621 3.542984 -0.000011 0.000038 -0.000027 df H 16.642906 20.554181 24.453075 0.000031 -0.000050 -0.000023 df H 14.071947 18.981947 22.885362 -0.000044 -0.000013 0.000040 df H 13.441711 21.392874 25.193918 -0.000008 0.000008 0.000030 df H 10.378791 28.487749 19.812465 0.000017 0.000006 0.000039 df H 8.492772 30.370223 17.699772 -0.000020 -0.000105 0.000016 df H 10.684836 31.872909 19.803340 0.000076 -0.000013 0.000037 df H 22.318275 31.774149 18.025627 0.000005 0.000020 -0.000003 df H 24.225865 30.722905 20.613220 0.000007 0.000014 0.000033 df H 21.558292 32.754823 21.189650 -0.000008 0.000033 -0.000008 df H 22.520706 33.659680 6.589528 -0.000010 -0.000023 -0.000021 df H 23.975915 30.587072 6.631879 -0.000030 0.000000 -0.000009 df H 25.121720 33.057243 8.671872 -0.000021 0.000029 0.000004 df H 10.246001 28.249203 5.516441 -0.000000 0.000015 -0.000025 df H 12.164478 31.023781 5.063986 0.000014 0.000071 0.000058 df H 11.533365 29.863093 8.197925 0.000002 0.000034 -0.000002 df H 23.402022 22.919418 1.375389 0.000035 -0.000015 -0.000003 df H 20.510400 21.266421 2.000530 0.000005 0.000028 -0.000019 df H 23.361639 20.398593 3.644512 0.000007 -0.000010 -0.000036 df H 30.276792 29.321748 5.949357 -0.000013 0.000009 -0.000037 df H 31.930398 29.744680 8.885521 -0.000034 -0.000025 0.000034 df H 28.668349 30.635606 8.630983 -0.000062 0.000009 -0.000166 df H 32.100755 29.346686 17.835757 0.000035 -0.000023 -0.000056 df H 32.307910 25.972105 18.067549 0.000046 0.000000 -0.000034 df H 31.233851 27.785583 20.725645 -0.000048 -0.000008 -0.000049 df H 21.464877 19.858699 24.537661 -0.000071 -0.000002 -0.000017 df H 21.233081 22.839756 22.920898 -0.000035 0.000049 0.000029 df H 23.694771 22.329340 25.200104 -0.000010 0.000036 0.000001 df H 34.022479 22.075044 17.990444 0.000018 -0.000005 0.000016 df H 34.061633 19.444027 20.121789 0.000006 0.000005 -0.000010 df H 31.338332 21.476893 19.995530 -0.000009 -0.000041 0.000026 df H 28.311683 9.403569 18.227307 0.000014 -0.000033 -0.000000 df H 26.398073 8.321069 20.799309 0.000001 -0.000015 -0.000049 df H 29.459983 9.667671 21.418704 -0.000007 -0.000029 -0.000000 df H 27.979728 6.428117 8.613526 0.000051 -0.000055 -0.000051 df H 29.867217 8.342094 6.552768 -0.000000 0.000006 -0.000003 df H 26.485675 8.690090 6.557963 -0.000032 0.000023 -0.000013 df H 31.499786 21.762232 5.845949 0.000052 0.000058 -0.000027 df H 32.888913 18.702774 5.313806 -0.000002 0.000013 -0.000001 df H 32.139233 19.727030 8.468636 0.000003 0.000006 0.000000 df H 20.329961 13.255341 1.227913 -0.000002 0.000033 0.000028 df H 20.171835 16.531974 2.078040 -0.000029 0.000023 0.000030 df H 18.073079 14.294615 3.542147 -0.000052 -0.000086 -0.000013 df H 22.061274 3.916230 5.727194 -0.000106 -0.000061 0.000009 df H 21.724724 2.252768 8.666219 0.000050 -0.000028 0.000023 df H 24.150077 4.595694 8.312955 -0.000016 -0.000010 -0.000047 df H 20.521912 3.552506 20.505850 -0.000011 0.000017 -0.000001 df H 21.440046 2.141953 17.555877 0.000038 0.000052 0.000010 df H 18.410943 3.639048 17.850113 0.000000 -0.000001 -0.000017 df H 21.082216 14.788473 22.852138 0.000007 0.000002 0.000024 df H 19.468770 12.846909 25.122346 0.000010 -0.000031 0.000030 df H 18.359031 15.988995 24.498666 -0.000026 -0.000019 0.000057 df binding energy -20.8666435Ha -567.81050eV -13094.278kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.3353321Ha Electrostatic = -1.8096819Ha Exchange-correlation = 7.3714463Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3989980Ha ===================== Total DFT-D energy = -18979.0490535Ha Total Energy Binding E Time Iter Ef -18979.049054Ha -20.8666435Ha 32.2m 14 Df binding energy extrapolated to T=0K -20.8666435 Ha -567.81050 eV Evaluating last optimization step: Predicted energy change = -0.131E-04 Ha Actual energy change = -0.212E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.935029 11.223279 9.383644 2 S 7.869169 12.316255 11.261943 3 Au 8.408581 9.788508 4.617943 4 S 6.889335 9.711717 2.727672 5 Au 9.531529 12.868860 7.023099 6 Au 11.353283 13.601851 9.014098 7 Au 7.588664 12.941180 5.011574 8 Au 7.693709 8.153270 6.981046 9 Au 6.152036 9.401104 8.953783 10 Au 8.676581 6.442442 5.022147 11 Au 12.314529 11.860061 7.087292 12 Au 14.737230 10.846041 7.759524 13 Au 11.803568 14.401603 6.294470 14 Au 13.771120 10.638584 5.068834 15 Au 7.206543 11.062642 7.004502 16 S 5.276651 8.190190 10.846759 17 S 15.025763 9.759260 3.198645 18 Au 12.745585 8.944270 7.042242 19 Au 11.555420 10.209845 9.418290 20 S 13.042956 10.653167 11.275123 21 Au 10.647437 11.497241 4.668955 22 S 11.326458 12.858400 2.778151 23 Au 12.435984 6.978547 9.002201 24 S 11.243267 16.586250 5.459045 25 S 10.746055 15.036407 10.859724 26 Au 10.463397 7.056326 7.048497 27 S 13.923213 6.805440 10.897306 28 Au 12.912866 6.212469 6.277991 29 S 15.084213 5.622786 5.432629 30 S 16.725571 9.838908 8.659243 31 Au 8.366575 5.474305 7.711581 32 S 6.500048 4.243723 8.602558 33 S 7.310085 5.847959 3.114357 34 S 7.766051 14.454621 3.133344 35 Au 9.354738 8.448362 9.382332 36 S 9.026904 6.933001 11.243350 37 Au 11.009463 8.708198 4.658348 38 S 11.860843 7.470885 2.752628 39 Au 6.886780 13.666112 7.701000 40 Au 5.246385 9.371329 6.224125 41 S 3.659537 7.776531 5.355831 42 S 6.747993 15.912316 8.545867 43 Au 5.873261 6.222901 9.705103 44 Au 5.482807 6.783118 4.256912 45 Au 8.753026 15.478226 9.691261 46 Au 9.470693 15.533978 4.331650 47 Au 15.324283 8.313730 9.764416 48 Au 15.073610 7.697639 4.327793 49 Au 11.213319 5.465479 3.798663 50 S 10.536143 3.394331 4.691480 51 Au 11.036515 3.723631 6.968427 52 Au 10.280816 5.266118 10.152915 53 S 11.595536 3.526457 9.247976 54 Au 13.366213 13.339409 3.843324 55 S 15.496043 13.783588 4.743174 56 Au 14.954984 13.990577 7.025134 57 Au 13.886492 12.569383 10.198452 58 S 14.791022 14.553530 9.302140 59 Au 5.462744 11.251379 3.788408 60 S 3.983913 12.849009 4.692391 61 Au 4.068303 12.266565 6.972015 62 Au 5.792203 12.144300 10.169839 63 S 3.638588 11.870628 9.253833 64 Au 9.990782 9.978390 7.020759 65 C 2.686908 8.544826 4.000254 66 C 7.114879 4.028248 3.278753 67 C 3.455809 8.346012 10.654539 68 C 7.093936 3.143822 9.947752 69 C 2.644116 13.322843 9.780337 70 C 2.296728 12.343055 4.173395 71 C 7.753542 10.720777 1.456226 72 C 7.793707 10.992730 12.536554 73 C 5.469014 15.978213 9.862122 74 C 11.801444 16.517097 10.593189 75 C 12.405640 17.055964 4.115169 76 C 6.279031 15.521635 3.293911 77 C 11.788429 11.622756 1.498480 78 C 15.930841 15.496726 4.241846 79 C 16.535623 14.628418 9.872881 80 C 11.922524 11.347465 12.557612 81 C 17.391161 10.906484 9.997671 82 C 14.702316 5.155420 10.689513 83 C 14.898875 4.388312 4.085926 84 C 16.702917 10.472449 3.429615 85 C 10.569455 7.721078 1.467992 86 C 11.760050 2.151116 4.121979 87 C 10.789727 1.955273 9.758696 88 C 10.181976 7.570699 12.524457 89 H 2.284585 7.742309 3.368983 90 H 3.305287 9.224115 3.400747 91 H 1.858552 9.095173 4.464353 92 H 6.928163 3.742957 4.319907 93 H 8.048237 3.565596 2.935310 94 H 6.277462 3.715518 2.642479 95 H 2.980008 7.598553 11.302104 96 H 3.153705 8.192044 9.612654 97 H 3.177742 9.358843 10.971202 98 H 7.498558 2.238763 9.477264 99 H 6.235066 2.875693 10.576658 100 H 7.867134 3.633513 10.552410 101 H 2.555535 13.289883 10.873621 102 H 1.651510 13.222945 9.322435 103 H 3.107106 14.262406 9.466584 104 H 2.064242 11.328572 4.506364 105 H 2.247945 12.400372 3.078653 106 H 1.587993 13.054412 4.615537 107 H 7.050801 10.917242 0.636309 108 H 8.594355 10.120820 1.087244 109 H 8.115848 11.666570 1.874867 110 H 8.807047 10.876804 12.940010 111 H 7.446554 10.044814 12.110412 112 H 7.113047 11.320621 13.332047 113 H 5.492220 15.075068 10.484305 114 H 4.494181 16.071230 9.366316 115 H 5.654172 16.866417 10.479476 116 H 11.810323 16.814156 9.538751 117 H 12.819775 16.257861 10.908046 118 H 11.408157 17.333106 11.213080 119 H 11.917444 17.811936 3.487028 120 H 12.687508 16.185982 3.509439 121 H 13.293842 17.493140 4.588957 122 H 5.421950 14.948835 2.919175 123 H 6.437164 16.417078 2.679746 124 H 6.103194 15.802868 4.338155 125 H 12.383817 12.128433 0.727824 126 H 10.853636 11.253706 1.058635 127 H 12.362447 10.794471 1.928592 128 H 16.021789 15.516401 3.148264 129 H 16.896839 15.740207 4.702015 130 H 15.170637 16.211665 4.567320 131 H 16.986988 15.529598 9.438276 132 H 17.096610 13.743846 9.560935 133 H 16.528242 14.703497 10.967539 134 H 11.358724 10.508771 12.984771 135 H 11.236062 12.086278 12.129217 136 H 12.538733 11.816178 13.335321 137 H 18.003920 11.681610 9.520133 138 H 18.024640 10.289336 10.647992 139 H 16.583531 11.365082 10.581179 140 H 14.981897 4.976155 9.645475 141 H 13.969258 4.403320 11.006521 142 H 15.589551 5.115911 11.334290 143 H 14.806234 3.401613 4.558082 144 H 15.805051 4.414446 3.467576 145 H 14.015616 4.598598 3.470325 146 H 16.668969 11.516077 3.093543 147 H 17.404063 9.897082 2.811945 148 H 17.007349 10.439095 4.481409 149 H 10.758152 7.014424 0.649784 150 H 10.674475 8.748344 1.099651 151 H 9.563861 7.564385 1.874424 152 H 11.674323 2.072380 3.030701 153 H 11.496229 1.192114 4.585966 154 H 12.779671 2.431937 4.399026 155 H 10.859728 1.879905 10.851229 156 H 11.345584 1.133473 9.290170 157 H 9.742651 1.925702 9.445873 158 H 11.156228 7.825723 12.092831 159 H 10.302429 6.798291 13.294173 160 H 9.715181 8.461012 12.964136 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.123E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.076854 Norm of Displacement of Cartesian Coordinates: 0.078353 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 75 -18979.0490535 -0.0000212 0.000218 0.016407 Step 75 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.212365E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.218494E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.164068E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.650023Ha -20.4676130Ha 1.51E-02 32.2m 1 Ef -18978.642695Ha -20.4602848Ha 1.18E-02 32.2m 2 Ef -18978.650809Ha -20.4683986Ha 2.43E-03 32.3m 3 Ef -18978.650185Ha -20.4677753Ha 1.17E-03 32.3m 4 Ef -18978.650097Ha -20.4676873Ha 8.23E-04 32.3m 5 Ef -18978.650061Ha -20.4676507Ha 5.58E-04 32.3m 6 Ef -18978.650059Ha -20.4676493Ha 9.03E-05 32.3m 7 Ef -18978.650079Ha -20.4676694Ha 3.85E-05 32.4m 8 Ef -18978.650084Ha -20.4676737Ha 1.83E-05 32.4m 9 Ef -18978.650085Ha -20.4676751Ha 1.09E-05 32.4m 10 Ef -18978.650086Ha -20.4676759Ha 6.58E-06 32.4m 11 Ef -18978.650087Ha -20.4676770Ha 2.29E-06 32.4m 12 Ef -18978.650088Ha -20.4676775Ha 9.96E-07 32.5m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16637Ha -4.527eV Energy of Lowest Unoccupied Molecular Orbital: -0.11476Ha -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 16.885998 21.208114 17.732943 -0.000435 -0.001308 0.000589 df S 14.868956 23.272356 21.279402 0.000483 0.000162 -0.000443 df Au 15.890603 18.495900 8.728480 0.000242 0.000772 -0.000419 df S 13.018631 18.352986 5.156566 -0.000416 -0.000763 0.000007 df Au 18.012664 24.319367 13.272758 -0.000074 0.000028 -0.000117 df Au 21.454445 25.705730 17.035501 0.001580 0.003024 0.001431 df Au 14.342984 24.452968 9.471400 -0.002404 0.001496 -0.000960 df Au 14.538618 15.405739 13.192049 0.000171 0.000075 -0.000144 df Au 11.623137 17.762658 16.918570 -0.003950 -0.000483 0.001455 df Au 16.396637 12.173393 9.490388 -0.001235 -0.002678 -0.001110 df Au 23.271529 22.410592 13.395362 0.000310 0.000026 -0.000139 df Au 27.851487 20.496772 14.664341 -0.002717 -0.000918 0.001144 df Au 22.307046 27.215516 11.897608 -0.001962 -0.003057 -0.000993 df Au 26.025592 20.105546 9.579837 0.003193 0.000874 -0.001449 df Au 13.619604 20.903062 13.238059 0.000278 -0.000083 -0.000183 df S 9.967412 15.473049 20.493357 -0.000132 -0.000031 0.000101 df S 28.396631 18.442390 6.047628 -0.000137 0.000137 0.000157 df Au 24.087676 16.901988 13.308610 -0.000023 -0.000076 0.000033 df Au 21.838128 19.288988 17.799161 -0.000789 0.001061 0.000326 df S 24.647493 20.129378 21.308045 0.000928 -0.000769 -0.000135 df Au 20.122440 21.725693 8.824373 0.000780 -0.000670 -0.000357 df S 21.408432 24.297237 5.251865 -0.000234 0.000160 0.000073 df Au 23.501135 13.186835 17.010861 0.002341 -0.003024 0.001307 df S 21.247662 31.344182 10.317693 -0.000097 0.000201 -0.000222 df S 20.304476 28.419225 20.520258 0.000105 0.000093 0.000022 df Au 19.771584 13.335915 13.320949 0.000097 0.000100 -0.000168 df S 26.315719 12.858567 20.590380 0.000279 -0.000090 0.000080 df Au 24.401595 11.739807 11.864079 -0.002080 0.002985 -0.000961 df S 28.505099 10.625262 10.266928 -0.000107 -0.000005 0.000071 df S 31.608458 18.595438 16.363003 0.000022 -0.000177 0.000207 df Au 15.808180 10.342191 14.572092 0.000902 0.002301 0.001100 df S 12.280479 8.015671 16.255313 -0.000407 -0.000338 0.000252 df S 13.808226 11.051550 5.890082 0.000293 0.000150 -0.000078 df S 14.679619 27.312293 5.920733 0.000106 0.000298 -0.000015 df Au 17.675743 15.964574 17.730354 0.000766 0.000455 0.000252 df S 17.059162 13.102042 21.247876 -0.000529 -0.000069 -0.000030 df Au 20.806478 16.454567 8.803322 -0.001383 -0.000245 -0.000433 df S 22.413988 14.115449 5.201909 0.001197 -0.000024 0.000035 df Au 13.015173 25.823823 14.552901 0.001698 -0.001404 0.001273 df Au 9.914390 17.708458 11.760762 0.003843 0.000407 -0.001342 df S 6.910016 14.698785 10.123223 -0.000006 0.000190 0.000103 df S 12.750007 30.070927 16.145530 0.000170 0.000278 0.000003 df Au 11.095721 11.755457 18.337888 0.000565 0.000279 -0.000308 df Au 10.356411 12.821187 8.047990 -0.000152 -0.000035 -0.000039 df Au 16.540104 29.252566 18.310450 -0.000052 -0.000235 -0.000108 df Au 17.901317 29.353510 8.184311 -0.000017 -0.000418 0.000168 df Au 28.961868 15.710874 18.450255 -0.000285 0.000360 -0.000173 df Au 28.483866 14.547988 8.183817 0.000078 -0.000074 -0.000009 df Au 21.189190 10.326069 7.179707 -0.000973 0.000270 0.000135 df S 19.907985 6.412741 8.866346 0.000569 -0.000251 -0.000236 df Au 20.858411 7.036163 13.167710 -0.000182 0.000069 0.000058 df Au 19.428863 9.951597 19.185975 0.000154 -0.000111 -0.000052 df S 21.913244 6.664915 17.475434 0.000115 -0.000046 0.000046 df Au 25.262464 25.209702 7.264966 0.000073 0.000358 -0.000015 df S 29.286305 26.049935 8.964732 -0.000232 -0.000171 -0.000158 df Au 28.260914 26.442522 13.275500 0.000241 -0.000128 -0.000064 df Au 26.239761 23.750945 19.273031 -0.000939 0.000578 0.000096 df S 27.947574 27.501323 17.580159 0.000301 -0.000166 0.000012 df Au 10.323638 21.264593 7.160301 0.000756 0.000843 0.000040 df S 7.530800 24.285521 8.866604 -0.000392 -0.000357 -0.000239 df Au 7.686324 23.183434 13.175370 -0.000051 -0.000151 -0.000038 df Au 10.943259 22.947287 19.214618 -0.000279 0.000909 0.000260 df S 6.872232 22.429970 17.487467 0.000103 -0.000461 0.000097 df Au 18.880201 18.855230 13.268602 0.000042 -0.000268 0.000231 df C 5.071394 16.152080 7.562459 -0.000032 -0.000105 0.000014 df C 13.439906 7.612121 6.199087 -0.000170 -0.000209 0.000059 df C 6.526451 15.767085 20.126626 -0.000049 0.000082 0.000062 df C 13.405138 5.937804 18.797003 0.000003 0.000062 -0.000153 df C 4.994032 25.173539 18.486752 -0.000147 -0.000101 0.000025 df C 4.341513 23.331710 7.886005 0.000186 -0.000185 0.000062 df C 14.653312 20.257373 2.752738 -0.000091 -0.000054 0.000152 df C 14.723346 20.772090 23.688978 0.000110 0.000035 -0.000076 df C 10.334084 30.192740 18.634164 -0.000032 0.000108 -0.000102 df C 22.299135 31.217127 20.013361 -0.000024 -0.000087 0.000109 df C 23.447751 32.233652 7.781415 0.000087 0.000136 -0.000159 df C 11.871106 29.331281 6.224462 0.000111 -0.000001 -0.000067 df C 22.283080 21.961564 2.834977 -0.000162 0.000062 0.000223 df C 30.108150 29.286023 8.013042 -0.000060 -0.000086 -0.000054 df C 31.244512 27.643505 18.659147 0.000130 -0.000047 0.000073 df C 22.528447 21.441290 23.731157 -0.000024 -0.000093 -0.000136 df C 32.865523 20.610596 18.894673 0.000003 0.000028 0.000038 df C 27.789027 9.742005 20.191652 -0.000139 0.000343 0.000141 df C 28.153539 8.293641 7.719913 -0.000043 -0.000145 -0.000071 df C 31.565986 19.792771 6.481547 0.000138 -0.000022 -0.000043 df C 19.972092 14.588720 2.775564 0.000135 0.000082 0.000001 df C 22.220418 4.063268 7.787771 -0.000100 0.000120 -0.000030 df C 20.390877 3.696296 18.443090 0.000019 -0.000092 -0.000045 df C 19.243227 14.307858 23.666911 0.000061 -0.000097 -0.000150 df H 4.306857 14.635729 6.372065 0.000062 -0.000012 0.000029 df H 6.241569 17.431942 6.426973 -0.000011 0.000069 0.000029 df H 3.510117 17.196732 8.440860 -0.000047 0.000028 -0.000022 df H 13.093811 7.071990 8.167490 0.000063 0.000017 0.000021 df H 15.202447 6.739636 5.544403 0.000014 0.000004 0.000005 df H 11.854776 7.022079 4.999946 0.000041 0.000001 -0.000020 df H 5.626225 14.355742 21.350813 -0.000012 -0.000036 -0.000050 df H 5.958009 15.473242 18.157398 -0.000017 -0.000045 0.000000 df H 6.000568 17.682156 20.721095 0.000022 0.000008 -0.000008 df H 14.179455 4.232535 17.906743 -0.000008 -0.000012 0.000028 df H 11.781016 5.421958 19.980008 0.000007 0.000063 0.000093 df H 14.859233 6.867002 19.945405 -0.000013 -0.000006 0.000053 df H 4.826010 25.106761 20.552567 0.000009 -0.000001 -0.000030 df H 3.119024 24.989362 17.619217 0.000064 0.000031 -0.000087 df H 5.872132 26.949563 17.899932 -0.000005 0.000015 0.000016 df H 3.902764 21.412522 8.509017 -0.000025 -0.000024 0.000005 df H 4.245760 23.449713 5.817818 -0.000057 0.000107 -0.000019 df H 3.003105 24.673141 8.727889 -0.000040 0.000002 -0.000045 df H 13.325994 20.627569 1.202590 0.000023 -0.000000 -0.000042 df H 16.241846 19.122062 2.057168 0.000017 -0.000004 -0.000018 df H 15.339355 22.044473 3.543088 0.000027 0.000014 -0.000006 df H 16.636599 20.555429 24.456265 0.000012 -0.000009 -0.000006 df H 14.069880 18.980067 22.883266 -0.000078 -0.000004 0.000043 df H 13.432765 21.391590 25.188656 -0.000035 -0.000001 0.000021 df H 10.381963 28.487337 19.811583 0.000020 0.000016 0.000046 df H 8.491089 30.364052 17.697996 -0.000026 -0.000079 0.000023 df H 10.680724 31.873034 19.799232 0.000047 -0.000003 0.000041 df H 22.316950 31.774989 18.019687 0.000014 0.000031 -0.000017 df H 24.223322 30.728327 20.609575 0.000008 -0.000002 -0.000020 df H 21.554351 32.761373 21.180803 -0.000044 0.000047 -0.000064 df H 22.526380 33.661990 6.593368 -0.000012 -0.000042 -0.000003 df H 23.983239 30.589762 6.637879 0.000011 -0.000011 0.000029 df H 25.124730 33.059438 8.679811 -0.000003 -0.000014 0.000012 df H 10.250774 28.250377 5.515359 -0.000017 0.000008 -0.000013 df H 12.171394 31.023490 5.064519 0.000005 0.000035 0.000040 df H 11.538137 29.860943 8.198142 -0.000032 -0.000025 0.000006 df H 23.405106 22.917781 1.376650 0.000030 -0.000014 -0.000007 df H 20.516977 21.260413 2.006006 0.000006 0.000022 -0.000009 df H 23.371269 20.398770 3.647892 0.000019 -0.000004 -0.000039 df H 30.278526 29.321231 5.946482 0.000077 -0.000020 -0.000001 df H 31.935181 29.745600 8.880134 -0.000018 0.000018 0.000056 df H 28.674688 30.639023 8.631036 0.000022 0.000023 -0.000029 df H 32.097232 29.346071 17.837017 -0.000004 -0.000020 -0.000017 df H 32.304275 25.971096 18.071721 0.000017 -0.000003 -0.000014 df H 31.229699 27.787705 20.727668 -0.000052 0.000016 -0.000037 df H 21.472006 19.854875 24.546812 0.000003 0.000005 0.000024 df H 21.225361 22.830455 22.919420 0.000029 0.000076 0.000032 df H 23.692561 22.336261 25.195586 0.000001 0.000054 0.000010 df H 34.022526 22.077136 17.993764 0.000015 0.000019 0.000013 df H 34.063491 19.443382 20.121819 0.000016 -0.000003 -0.000026 df H 31.338968 21.475512 19.998166 -0.000008 -0.000018 0.000002 df H 28.313851 9.405442 18.217298 0.000026 -0.000043 -0.000014 df H 26.406110 8.318889 20.791826 -0.000002 -0.000024 -0.000061 df H 29.468585 9.667013 21.406091 0.000021 -0.000026 -0.000021 df H 27.979067 6.429000 8.611927 0.000061 -0.000021 -0.000032 df H 29.865220 8.343979 6.550370 -0.000000 0.000011 -0.000006 df H 26.483574 8.692519 6.558415 -0.000024 0.000047 0.000010 df H 31.498130 21.764406 5.845774 -0.000010 0.000024 0.000013 df H 32.890811 18.705786 5.314132 -0.000034 0.000010 0.000019 df H 32.141779 19.731482 8.469055 -0.000018 0.000018 0.000008 df H 20.327523 13.253732 1.228718 -0.000006 0.000018 0.000014 df H 20.169894 16.530319 2.080338 -0.000051 0.000023 0.000053 df H 18.072330 14.292773 3.544947 -0.000046 -0.000066 -0.000010 df H 22.053328 3.912342 5.726091 -0.000104 -0.000042 0.000003 df H 21.725844 2.251828 8.668217 0.000045 -0.000001 0.000024 df H 24.147796 4.597395 8.305179 -0.000043 0.000017 -0.000091 df H 20.521152 3.557938 20.508065 -0.000019 0.000047 -0.000003 df H 21.443213 2.142347 17.561692 0.000061 0.000049 0.000036 df H 18.412698 3.638946 17.850604 0.000002 0.000017 0.000010 df H 21.086160 14.783285 22.851566 0.000004 0.000029 0.000027 df H 19.465752 12.851753 25.125745 -0.000001 -0.000015 0.000031 df H 18.364966 15.995038 24.492521 -0.000023 0.000020 0.000062 df binding energy -20.8666633Ha -567.81104eV -13094.290kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.3315369Ha Electrostatic = -1.8130019Ha Exchange-correlation = 7.3709390Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3989858Ha ===================== Total DFT-D energy = -18979.0490734Ha Total Energy Binding E Time Iter Ef -18979.049073Ha -20.8666633Ha 32.6m 14 Df binding energy extrapolated to T=0K -20.8666633 Ha -567.81104 eV Evaluating last optimization step: Predicted energy change = -0.123E-04 Ha Actual energy change = -0.199E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.935685 11.222850 9.383869 2 S 7.868313 12.315200 11.260574 3 Au 8.408945 9.787609 4.618913 4 S 6.889163 9.711982 2.728737 5 Au 9.531891 12.869255 7.023641 6 Au 11.353203 13.602886 9.014799 7 Au 7.589981 12.939954 5.012049 8 Au 7.693505 8.152366 6.980932 9 Au 6.150699 9.399594 8.952922 10 Au 8.676726 6.441882 5.022097 11 Au 12.314763 11.859175 7.088520 12 Au 14.738372 10.846425 7.760035 13 Au 11.804381 14.401831 6.295943 14 Au 13.772150 10.639397 5.069431 15 Au 7.207184 11.061424 7.005279 16 S 5.274527 8.187985 10.844617 17 S 15.026850 9.759292 3.200267 18 Au 12.746649 8.944147 7.042613 19 Au 11.556240 10.207293 9.418910 20 S 13.042892 10.652008 11.275732 21 Au 10.648337 11.496742 4.669657 22 S 11.328854 12.857544 2.779167 23 Au 12.436265 6.978172 9.001760 24 S 11.243779 16.586627 5.459888 25 S 10.744666 15.038806 10.858853 26 Au 10.462671 7.057063 7.049143 27 S 13.925679 6.804460 10.895960 28 Au 12.912768 6.212439 6.278200 29 S 15.084249 5.622646 5.433024 30 S 16.726476 9.840282 8.658928 31 Au 8.365328 5.472852 7.711219 32 S 6.498549 4.241710 8.601941 33 S 7.306998 5.848228 3.116897 34 S 7.768120 14.453043 3.133117 35 Au 9.353600 8.448089 9.382499 36 S 9.027320 6.933302 11.243892 37 Au 11.010314 8.707382 4.658517 38 S 11.860972 7.469574 2.752731 39 Au 6.887333 13.665379 7.701064 40 Au 5.246469 9.370912 6.223527 41 S 3.656623 7.778262 5.356979 42 S 6.747013 15.912849 8.543847 43 Au 5.871603 6.220720 9.703992 44 Au 5.480376 6.784680 4.258813 45 Au 8.752646 15.479791 9.689473 46 Au 9.472969 15.533209 4.330951 47 Au 15.325960 8.313837 9.763455 48 Au 15.073013 7.698464 4.330690 49 Au 11.212837 5.464320 3.799337 50 S 10.534852 3.393477 4.691868 51 Au 11.037796 3.723377 6.968052 52 Au 10.281312 5.266158 10.152781 53 S 11.595989 3.526921 9.247601 54 Au 13.368320 13.340400 3.844455 55 S 15.497645 13.785032 4.743932 56 Au 14.955031 13.992780 7.025092 57 Au 13.885484 12.568459 10.198849 58 S 14.789219 14.553073 9.303020 59 Au 5.463034 11.252738 3.789068 60 S 3.985128 12.851344 4.692005 61 Au 4.067427 12.268145 6.972105 62 Au 5.790923 12.143181 10.167938 63 S 3.636628 11.869429 9.253969 64 Au 9.990972 9.977758 7.021442 65 C 2.683666 8.547313 4.001881 66 C 7.112092 4.028161 3.280416 67 C 3.453649 8.343582 10.650552 68 C 7.093693 3.142150 9.946946 69 C 2.642728 13.321263 9.782768 70 C 2.297430 12.346609 4.173094 71 C 7.754199 10.719740 1.456686 72 C 7.791259 10.992117 12.535667 73 C 5.468562 15.977310 9.860775 74 C 11.800194 16.519392 10.590615 75 C 12.408015 17.057314 4.117748 76 C 6.281919 15.521446 3.293843 77 C 11.791698 11.621559 1.500205 78 C 15.932547 15.497496 4.240319 79 C 16.533884 14.628313 9.873995 80 C 11.921541 11.346242 12.557988 81 C 17.391686 10.906658 9.998630 82 C 14.705320 5.155247 10.684962 83 C 14.898211 4.388806 4.085202 84 C 16.704000 10.473884 3.429887 85 C 10.568776 7.720018 1.468765 86 C 11.758539 2.150189 4.121111 87 C 10.790387 1.955995 9.759663 88 C 10.183077 7.571392 12.523990 89 H 2.279091 7.744894 3.371952 90 H 3.302896 9.224587 3.401008 91 H 1.857474 9.100119 4.466711 92 H 6.928947 3.742336 4.322049 93 H 8.044789 3.566462 2.933972 94 H 6.273277 3.715924 2.645858 95 H 2.977270 7.596731 11.298364 96 H 3.152842 8.188087 9.608481 97 H 3.175364 9.356994 10.965131 98 H 7.503444 2.239761 9.475841 99 H 6.234245 2.869177 10.572965 100 H 7.863168 3.633861 10.554654 101 H 2.553815 13.285926 10.875950 102 H 1.650517 13.223801 9.323688 103 H 3.107398 14.261095 9.472236 104 H 2.065254 11.331019 4.502778 105 H 2.246759 12.409054 3.078657 106 H 1.589175 13.056464 4.618600 107 H 7.051813 10.915640 0.636383 108 H 8.594815 10.118959 1.088606 109 H 8.117237 11.665433 1.874921 110 H 8.803709 10.877464 12.941698 111 H 7.445460 10.043819 12.109303 112 H 7.108313 11.319942 13.329263 113 H 5.493898 15.074849 10.483838 114 H 4.493291 16.067964 9.365376 115 H 5.651996 16.866483 10.477303 116 H 11.809621 16.814600 9.535608 117 H 12.818430 16.260730 10.906118 118 H 11.406071 17.336572 11.208398 119 H 11.920447 17.813158 3.489060 120 H 12.691383 16.187405 3.512614 121 H 13.295435 17.494301 4.593158 122 H 5.424476 14.949455 2.918602 123 H 6.440824 16.416924 2.680028 124 H 6.105719 15.801731 4.338270 125 H 12.385448 12.127567 0.728492 126 H 10.857117 11.250526 1.061533 127 H 12.367543 10.794564 1.930381 128 H 16.022706 15.516127 3.146743 129 H 16.899370 15.740694 4.699164 130 H 15.173992 16.213473 4.567348 131 H 16.985124 15.529272 9.438943 132 H 17.094686 13.743312 9.563143 133 H 16.526045 14.704620 10.968609 134 H 11.362496 10.506748 12.989613 135 H 11.231977 12.081357 12.128435 136 H 12.537563 11.819840 13.332930 137 H 18.003945 11.682717 9.521890 138 H 18.025623 10.288995 10.648008 139 H 16.583867 11.364352 10.582574 140 H 14.983045 4.977145 9.640179 141 H 13.973512 4.402166 11.002560 142 H 15.594104 5.115563 11.327615 143 H 14.805885 3.402080 4.557236 144 H 15.803994 4.415443 3.466307 145 H 14.014504 4.599883 3.470564 146 H 16.668093 11.517228 3.093450 147 H 17.405068 9.898676 2.812118 148 H 17.008697 10.441450 4.481631 149 H 10.756862 7.013573 0.650210 150 H 10.673448 8.747468 1.100867 151 H 9.563465 7.563410 1.875905 152 H 11.670119 2.070322 3.030117 153 H 11.496822 1.191616 4.587023 154 H 12.778463 2.432836 4.394912 155 H 10.859326 1.882780 10.852401 156 H 11.347260 1.133681 9.293247 157 H 9.743580 1.925647 9.446133 158 H 11.158315 7.822978 12.092528 159 H 10.300832 6.800855 13.295972 160 H 9.718322 8.464210 12.960884 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.114E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.071649 Norm of Displacement of Cartesian Coordinates: 0.070738 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 76 -18979.0490734 -0.0000199 0.000260 0.014749 Step 76 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.198764E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.259690E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.147489E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.649994Ha -20.4675844Ha 1.51E-02 32.6m 1 Ef -18978.642687Ha -20.4602767Ha 1.18E-02 32.7m 2 Ef -18978.650792Ha -20.4683821Ha 2.42E-03 32.7m 3 Ef -18978.650173Ha -20.4677633Ha 1.17E-03 32.7m 4 Ef -18978.650086Ha -20.4676755Ha 8.22E-04 32.7m 5 Ef -18978.650049Ha -20.4676392Ha 5.57E-04 32.7m 6 Ef -18978.650048Ha -20.4676384Ha 9.03E-05 32.8m 7 Ef -18978.650069Ha -20.4676586Ha 3.85E-05 32.8m 8 Ef -18978.650073Ha -20.4676628Ha 1.82E-05 32.8m 9 Ef -18978.650074Ha -20.4676642Ha 1.09E-05 32.8m 10 Ef -18978.650075Ha -20.4676650Ha 6.56E-06 32.8m 11 Ef -18978.650076Ha -20.4676662Ha 2.28E-06 32.9m 12 Ef -18978.650077Ha -20.4676666Ha 9.83E-07 32.9m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16634Ha -4.526eV Energy of Lowest Unoccupied Molecular Orbital: -0.11473Ha -3.122eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.886572 21.207740 17.732881 -0.000504 -0.001282 0.000605 df S 14.867296 23.270696 21.277340 0.000582 0.000125 -0.000491 df Au 15.890850 18.494821 8.729985 0.000234 0.000735 -0.000362 df S 13.017483 18.354083 5.158526 -0.000448 -0.000769 0.000023 df Au 18.013000 24.320295 13.273671 -0.000151 0.000085 -0.000120 df Au 21.453576 25.707517 17.036101 0.001563 0.003073 0.001391 df Au 14.345545 24.451376 9.472127 -0.002380 0.001495 -0.000905 df Au 14.538232 15.403815 13.191576 0.000165 0.000069 -0.000137 df Au 11.621840 17.759986 16.916607 -0.003930 -0.000504 0.001389 df Au 16.397287 12.172720 9.489864 -0.001244 -0.002670 -0.001139 df Au 23.270980 22.409252 13.397443 0.000324 -0.000073 -0.000142 df Au 27.851826 20.497259 14.666397 -0.002626 -0.000972 0.001224 df Au 22.308842 27.216123 11.900584 -0.001964 -0.003023 -0.000949 df Au 26.026331 20.107440 9.580590 0.003208 0.000870 -0.001509 df Au 13.620364 20.901459 13.239154 0.000314 -0.000134 -0.000136 df S 9.965596 15.468855 20.489807 -0.000087 -0.000112 0.000040 df S 28.397829 18.442278 6.050045 -0.000126 0.000046 0.000177 df Au 24.088801 16.902512 13.308356 -0.000016 -0.000083 0.000085 df Au 21.839061 19.284458 17.799512 -0.000709 0.001029 0.000340 df S 24.646926 20.127080 21.308202 0.000978 -0.000763 -0.000263 df Au 20.123239 21.725340 8.825285 0.000784 -0.000639 -0.000351 df S 21.412106 24.296589 5.253622 -0.000287 0.000171 0.000113 df Au 23.500924 13.186830 17.008361 0.002281 -0.002996 0.001144 df S 21.249429 31.344538 10.319033 -0.000072 0.000239 -0.000231 df S 20.302566 28.423177 20.518807 -0.000043 0.000053 -0.000013 df Au 19.769918 13.338119 13.321324 0.000076 0.000267 -0.000138 df S 26.318760 12.856483 20.586597 0.000285 -0.000054 0.000163 df Au 24.400844 11.740183 11.863816 -0.001996 0.002992 -0.000958 df S 28.504497 10.625091 10.266881 -0.000075 0.000062 0.000010 df S 31.609523 18.598211 16.361859 -0.000032 -0.000099 0.000137 df Au 15.806610 10.340494 14.571418 0.000827 0.002248 0.001109 df S 12.279605 8.012263 16.254068 -0.000471 -0.000277 0.000278 df S 13.803030 11.051678 5.894268 0.000160 0.000142 0.000035 df S 14.683012 27.309250 5.919757 0.000060 0.000211 -0.000111 df Au 17.673112 15.964421 17.730359 0.000747 0.000458 0.000248 df S 17.059732 13.102618 21.248067 -0.000490 0.000007 -0.000021 df Au 20.807466 16.454001 8.803283 -0.001363 -0.000272 -0.000464 df S 22.413638 14.113114 5.202589 0.001249 -0.000032 0.000085 df Au 13.016355 25.822714 14.553070 0.001734 -0.001438 0.001289 df Au 9.915320 17.707178 11.759340 0.003864 0.000356 -0.001347 df S 6.906101 14.700388 10.125084 0.000038 0.000128 0.000073 df S 12.748740 30.071459 16.142651 0.000141 0.000363 -0.000042 df Au 11.094218 11.751761 18.335509 0.000566 0.000314 -0.000324 df Au 10.354022 12.823440 8.052455 -0.000052 0.000037 -0.000019 df Au 16.539570 29.254775 18.308314 0.000083 -0.000263 -0.000047 df Au 17.905978 29.351834 8.182572 0.000040 -0.000379 0.000190 df Au 28.963769 15.710604 18.447165 -0.000286 0.000334 -0.000178 df Au 28.481016 14.549623 8.188659 -0.000051 -0.000054 0.000102 df Au 21.188955 10.323818 7.181006 -0.000972 0.000239 0.000186 df S 19.907246 6.410798 8.867082 0.000478 -0.000135 -0.000194 df Au 20.861257 7.034806 13.166853 -0.000102 0.000048 0.000046 df Au 19.428908 9.951734 19.185382 0.000186 -0.000186 -0.000072 df S 21.913211 6.665708 17.474607 0.000057 0.000008 -0.000020 df Au 25.265948 25.211660 7.266860 0.000154 0.000380 0.000008 df S 29.288730 26.052895 8.967572 -0.000250 -0.000152 -0.000073 df Au 28.258500 26.445433 13.276372 0.000248 -0.000133 -0.000117 df Au 26.237912 23.749554 19.274632 -0.000924 0.000556 0.000113 df S 27.943749 27.500715 17.582001 0.000263 -0.000207 0.000018 df Au 10.323383 21.267315 7.161785 0.000721 0.000873 0.000097 df S 7.532046 24.290220 8.865987 -0.000315 -0.000336 -0.000303 df Au 7.685196 23.187062 13.175013 -0.000038 -0.000125 -0.000064 df Au 10.940835 22.945061 19.212297 -0.000384 0.000918 0.000230 df S 6.869432 22.428798 17.486660 0.000103 -0.000485 0.000188 df Au 18.879963 18.854648 13.269312 0.000020 -0.000310 0.000256 df C 5.067819 16.156375 7.565241 -0.000157 -0.000036 -0.000012 df C 13.436184 7.611971 6.201430 -0.000202 -0.000275 0.000017 df C 6.524584 15.763427 20.122141 -0.000091 0.000076 0.000111 df C 13.406619 5.933812 18.794614 0.000085 0.000064 -0.000047 df C 4.993192 25.172130 18.490334 -0.000236 -0.000104 -0.000069 df C 4.341602 23.338567 7.885519 0.000131 -0.000300 0.000025 df C 14.653269 20.256239 2.753093 -0.000076 0.000021 0.000030 df C 14.719194 20.771852 23.688465 0.000117 -0.000019 -0.000029 df C 10.332082 30.190147 18.630825 0.000005 -0.000012 -0.000054 df C 22.298119 31.220567 20.008784 0.000051 -0.000019 0.000158 df C 23.453075 32.234919 7.786350 0.000037 0.000168 -0.000181 df C 11.875368 29.330017 6.224267 0.000103 0.000132 -0.000029 df C 22.289728 21.961446 2.836727 -0.000096 0.000058 0.000142 df C 30.111336 29.288020 8.013130 -0.000225 -0.000084 -0.000255 df C 31.241615 27.644519 18.658202 0.000182 -0.000060 -0.000024 df C 22.526463 21.436866 23.732307 -0.000235 -0.000091 -0.000078 df C 32.865035 20.612067 18.895443 -0.000007 -0.000011 0.000075 df C 27.793000 9.740546 20.183068 -0.000134 0.000268 0.000109 df C 28.152848 8.293291 7.719533 -0.000053 -0.000237 -0.000170 df C 31.566837 19.795020 6.482737 0.000268 0.000082 -0.000102 df C 19.969089 14.587459 2.778543 0.000064 0.000053 -0.000007 df C 22.219890 4.060158 7.788835 -0.000022 -0.000041 0.000031 df C 20.390713 3.697392 18.443237 -0.000017 -0.000091 -0.000061 df C 19.243775 14.309840 23.666114 0.000044 -0.000161 -0.000111 df H 4.298085 14.641353 6.376455 0.000087 -0.000016 0.000008 df H 6.240222 17.432252 6.427707 -0.000007 0.000032 0.000038 df H 3.511104 17.205644 8.445710 0.000013 0.000020 -0.000000 df H 13.096332 7.070391 8.170527 0.000117 0.000033 0.000025 df H 15.197360 6.741211 5.541000 0.000001 0.000033 0.000004 df H 11.848160 7.022688 5.005878 0.000060 0.000022 -0.000022 df H 5.623899 14.353454 21.347508 0.000001 -0.000037 -0.000052 df H 5.956923 15.467812 18.152935 -0.000009 -0.000032 -0.000009 df H 5.999171 17.679470 20.713893 0.000027 0.000015 -0.000040 df H 14.190331 4.234123 17.902088 -0.000022 -0.000015 0.000015 df H 11.781429 5.408035 19.971644 -0.000013 0.000027 0.000046 df H 14.853993 6.866381 19.948634 -0.000029 -0.000003 0.000044 df H 4.823950 25.100392 20.555931 0.000059 0.000015 -0.000015 df H 3.118687 24.993052 17.620808 0.000070 0.000025 -0.000072 df H 5.875050 26.948353 17.909849 0.000033 0.000011 0.000076 df H 3.903973 21.417388 8.502962 -0.000010 -0.000006 0.000021 df H 4.243050 23.464462 5.817878 -0.000077 0.000160 -0.000016 df H 3.004045 24.677122 8.733491 -0.000044 0.000015 -0.000040 df H 13.325804 20.625656 1.203027 0.000020 -0.000038 -0.000018 df H 16.241113 19.119353 2.058653 0.000015 -0.000000 0.000005 df H 15.340750 22.043034 3.542808 0.000050 -0.000017 0.000015 df H 16.631032 20.557685 24.459910 -0.000012 0.000027 0.000002 df H 14.068488 18.979000 22.882494 -0.000080 0.000014 0.000028 df H 13.425054 21.391640 25.184911 -0.000034 0.000001 0.000007 df H 10.381908 28.485198 19.808689 0.000023 0.000026 0.000040 df H 8.489436 30.359178 17.693535 -0.000016 -0.000028 0.000016 df H 10.675040 31.871598 19.795330 -0.000007 0.000013 0.000020 df H 22.316371 31.775446 18.014238 0.000018 0.000024 -0.000025 df H 24.222086 30.732015 20.605667 0.000003 -0.000010 -0.000051 df H 21.552901 32.766526 21.173584 -0.000062 0.000042 -0.000093 df H 22.533168 33.662940 6.596855 -0.000013 -0.000046 0.000009 df H 23.991528 30.591127 6.644042 0.000048 -0.000018 0.000056 df H 25.128453 33.060904 8.687551 0.000009 -0.000038 0.000015 df H 10.254691 28.249882 5.514697 -0.000021 0.000003 -0.000012 df H 12.176451 31.022000 5.064385 0.000002 -0.000008 0.000017 df H 11.542245 29.858376 8.198232 -0.000056 -0.000076 0.000012 df H 23.408750 22.919289 1.377204 0.000013 -0.000013 -0.000010 df H 20.524373 21.256334 2.009342 0.000001 0.000008 -0.000001 df H 23.381256 20.401066 3.649868 0.000020 -0.000003 -0.000023 df H 30.280042 29.321928 5.946567 0.000151 -0.000056 0.000032 df H 31.939967 29.746478 8.877845 0.000001 0.000051 0.000066 df H 28.680629 30.642480 8.634200 0.000085 0.000015 0.000090 df H 32.093090 29.346658 17.834073 -0.000031 -0.000011 0.000022 df H 32.300668 25.971434 18.071746 -0.000019 -0.000008 0.000008 df H 31.229033 27.791057 20.726704 -0.000027 0.000036 -0.000014 df H 21.479077 19.848030 24.554539 0.000069 0.000015 0.000050 df H 21.217183 22.819228 22.919384 0.000080 0.000075 0.000024 df H 23.690237 22.339456 25.192330 0.000011 0.000051 0.000011 df H 34.020873 22.080113 17.995431 0.000002 0.000033 0.000003 df H 34.063835 19.444851 20.121764 0.000023 -0.000004 -0.000029 df H 31.337879 21.475617 19.999181 -0.000003 0.000008 -0.000013 df H 28.314594 9.405869 18.207538 0.000031 -0.000029 -0.000015 df H 26.412002 8.316346 20.785088 -0.000006 -0.000021 -0.000044 df H 29.474920 9.666012 21.394272 0.000034 -0.000011 -0.000022 df H 27.979387 6.429462 8.613236 0.000053 0.000023 0.000013 df H 29.864005 8.344116 6.549282 -0.000003 0.000021 -0.000008 df H 26.482112 8.691359 6.559049 -0.000004 0.000042 0.000035 df H 31.496002 21.765983 5.845862 -0.000061 -0.000023 0.000042 df H 32.892138 18.708155 5.315849 -0.000047 -0.000001 0.000031 df H 32.142518 19.735495 8.470328 -0.000031 0.000022 0.000013 df H 20.321871 13.252600 1.230912 -0.000002 0.000015 -0.000014 df H 20.167220 16.529153 2.083633 -0.000063 0.000024 0.000064 df H 18.070188 14.293122 3.550416 -0.000021 -0.000032 -0.000006 df H 22.050752 3.907153 5.727424 -0.000090 -0.000024 -0.000013 df H 21.726726 2.249931 8.672256 0.000028 0.000029 0.000026 df H 24.147438 4.596650 8.302970 -0.000046 0.000049 -0.000131 df H 20.519159 3.561268 20.508462 -0.000019 0.000059 -0.000006 df H 21.444150 2.142576 17.564541 0.000067 0.000024 0.000048 df H 18.413089 3.639186 17.849251 0.000012 0.000022 0.000018 df H 21.088837 14.778366 22.851499 -0.000007 0.000052 0.000015 df H 19.460576 12.857569 25.129524 -0.000011 0.000005 0.000015 df H 18.368935 16.001940 24.485236 -0.000012 0.000035 0.000045 df binding energy -20.8666813Ha -567.81153eV -13094.302kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.3337864Ha Electrostatic = -1.8107520Ha Exchange-correlation = 7.3709494Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3990147Ha ===================== Total DFT-D energy = -18979.0490914Ha Total Energy Binding E Time Iter Ef -18979.049091Ha -20.8666813Ha 33.0m 14 Df binding energy extrapolated to T=0K -20.8666813 Ha -567.81153 eV Evaluating last optimization step: Predicted energy change = -0.114E-04 Ha Actual energy change = -0.180E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.935989 11.222653 9.383836 2 S 7.867434 12.314322 11.259483 3 Au 8.409076 9.787038 4.619709 4 S 6.888556 9.712563 2.729774 5 Au 9.532069 12.869746 7.024124 6 Au 11.352744 13.603832 9.015117 7 Au 7.591335 12.939111 5.012434 8 Au 7.693301 8.151348 6.980681 9 Au 6.150013 9.398180 8.951883 10 Au 8.677071 6.441526 5.021820 11 Au 12.314472 11.858465 7.089621 12 Au 14.738552 10.846682 7.761123 13 Au 11.805331 14.402152 6.297518 14 Au 13.772541 10.640399 5.069830 15 Au 7.207586 11.060576 7.005859 16 S 5.273566 8.185766 10.842739 17 S 15.027484 9.759233 3.201546 18 Au 12.747245 8.944424 7.042479 19 Au 11.556733 10.204896 9.419096 20 S 13.042591 10.650792 11.275815 21 Au 10.648760 11.496555 4.670140 22 S 11.330799 12.857201 2.780097 23 Au 12.436154 6.978170 9.000437 24 S 11.244713 16.586815 5.460597 25 S 10.743655 15.040897 10.858085 26 Au 10.461790 7.058229 7.049341 27 S 13.927288 6.803358 10.893958 28 Au 12.912370 6.212637 6.278061 29 S 15.083930 5.622556 5.433000 30 S 16.727039 9.841749 8.658323 31 Au 8.364498 5.471954 7.710862 32 S 6.498087 4.239907 8.601282 33 S 7.304249 5.848296 3.119112 34 S 7.769915 14.451433 3.132600 35 Au 9.352208 8.448008 9.382502 36 S 9.027621 6.933607 11.243993 37 Au 11.010837 8.707082 4.658497 38 S 11.860787 7.468338 2.753091 39 Au 6.887959 13.664792 7.701153 40 Au 5.246961 9.370235 6.222775 41 S 3.654551 7.779110 5.357964 42 S 6.746343 15.913131 8.542323 43 Au 5.870807 6.218764 9.702734 44 Au 5.479112 6.785872 4.261176 45 Au 8.752364 15.480960 9.688343 46 Au 9.475435 15.532321 4.330031 47 Au 15.326967 8.313693 9.761819 48 Au 15.071505 7.699329 4.333252 49 Au 11.212712 5.463129 3.800025 50 S 10.534461 3.392448 4.692258 51 Au 11.039302 3.722659 6.967599 52 Au 10.281335 5.266231 10.152467 53 S 11.595972 3.527341 9.247164 54 Au 13.370164 13.341436 3.845457 55 S 15.498928 13.786599 4.745435 56 Au 14.953754 13.994321 7.025553 57 Au 13.884505 12.567723 10.199696 58 S 14.787195 14.552752 9.303994 59 Au 5.462899 11.254179 3.789854 60 S 3.985787 12.853831 4.691678 61 Au 4.066831 12.270065 6.971917 62 Au 5.789641 12.142003 10.166710 63 S 3.635147 11.868809 9.253542 64 Au 9.990846 9.977450 7.021817 65 C 2.681774 8.549586 4.003353 66 C 7.110123 4.028081 3.281656 67 C 3.452661 8.341647 10.648179 68 C 7.094477 3.140038 9.945681 69 C 2.642283 13.320517 9.784663 70 C 2.297477 12.350238 4.172837 71 C 7.754176 10.719140 1.456874 72 C 7.789062 10.991991 12.535396 73 C 5.467503 15.975938 9.859008 74 C 11.799656 16.521212 10.588193 75 C 12.410833 17.057984 4.120359 76 C 6.284174 15.520777 3.293740 77 C 11.795216 11.621497 1.501131 78 C 15.934233 15.498553 4.240366 79 C 16.532351 14.628850 9.873496 80 C 11.920491 11.343901 12.558596 81 C 17.391428 10.907436 9.999038 82 C 14.707422 5.154475 10.680420 83 C 14.897846 4.388621 4.085001 84 C 16.704451 10.475074 3.430517 85 C 10.567187 7.719351 1.470342 86 C 11.758259 2.148543 4.121674 87 C 10.790300 1.956576 9.759741 88 C 10.183367 7.572441 12.523568 89 H 2.274449 7.747870 3.374275 90 H 3.302183 9.224750 3.401396 91 H 1.857996 9.104835 4.469277 92 H 6.930281 3.741490 4.323657 93 H 8.042097 3.567295 2.932171 94 H 6.269776 3.716247 2.648997 95 H 2.976039 7.595521 11.296615 96 H 3.152268 8.185213 9.606120 97 H 3.174625 9.355572 10.961320 98 H 7.509200 2.240602 9.473377 99 H 6.234464 2.861809 10.568539 100 H 7.860394 3.633532 10.556362 101 H 2.552725 13.282555 10.877730 102 H 1.650338 13.225753 9.324530 103 H 3.108942 14.260455 9.477484 104 H 2.065894 11.333594 4.499574 105 H 2.245325 12.416859 3.078688 106 H 1.589672 13.058571 4.621564 107 H 7.051712 10.914627 0.636615 108 H 8.594427 10.117526 1.089392 109 H 8.117975 11.664671 1.874773 110 H 8.800763 10.878658 12.943627 111 H 7.444723 10.043254 12.108894 112 H 7.104232 11.319968 13.327281 113 H 5.493869 15.073718 10.482307 114 H 4.492416 16.065385 9.363015 115 H 5.648988 16.865723 10.475238 116 H 11.809315 16.814842 9.532724 117 H 12.817776 16.262682 10.904049 118 H 11.405304 17.339299 11.204578 119 H 11.924039 17.813661 3.490905 120 H 12.695770 16.188127 3.515876 121 H 13.297404 17.495077 4.597254 122 H 5.426549 14.949194 2.918252 123 H 6.443501 16.416136 2.679957 124 H 6.107893 15.800372 4.338318 125 H 12.387377 12.128366 0.728785 126 H 10.861030 11.248367 1.063298 127 H 12.372828 10.795779 1.931427 128 H 16.023508 15.516496 3.146788 129 H 16.901903 15.741158 4.697953 130 H 15.177135 16.215302 4.569022 131 H 16.982932 15.529583 9.437385 132 H 17.092777 13.743491 9.563156 133 H 16.525693 14.706394 10.968099 134 H 11.366238 10.503125 12.993703 135 H 11.227650 12.075416 12.128416 136 H 12.536334 11.821531 13.331207 137 H 18.003071 11.684292 9.522772 138 H 18.025805 10.289772 10.647979 139 H 16.583291 11.364407 10.583111 140 H 14.983438 4.977372 9.635014 141 H 13.976630 4.400821 10.998995 142 H 15.597456 5.115033 11.321361 143 H 14.806054 3.402325 4.557928 144 H 15.803351 4.415516 3.465731 145 H 14.013730 4.599269 3.470899 146 H 16.666967 11.518062 3.093497 147 H 17.405770 9.899929 2.813026 148 H 17.009088 10.443574 4.482304 149 H 10.753871 7.012974 0.651371 150 H 10.672033 8.746851 1.102611 151 H 9.562332 7.563594 1.878799 152 H 11.668755 2.067577 3.030822 153 H 11.497288 1.190612 4.589160 154 H 12.778274 2.432442 4.393742 155 H 10.858272 1.884542 10.852611 156 H 11.347756 1.133802 9.294755 157 H 9.743787 1.925774 9.445417 158 H 11.159732 7.820375 12.092493 159 H 10.298093 6.803932 13.297971 160 H 9.720422 8.467862 12.957029 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.116E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.079153 Norm of Displacement of Cartesian Coordinates: 0.066314 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 77 -18979.0490914 -0.0000180 0.000232 0.014001 Step 77 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.180111E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.231526E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.140012E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.649930Ha -20.4675198Ha 1.51E-02 33.1m 1 Ef -18978.642641Ha -20.4602313Ha 1.18E-02 33.1m 2 Ef -18978.650742Ha -20.4683323Ha 2.42E-03 33.1m 3 Ef -18978.650126Ha -20.4677157Ha 1.17E-03 33.1m 4 Ef -18978.650038Ha -20.4676278Ha 8.21E-04 33.1m 5 Ef -18978.650002Ha -20.4675919Ha 5.57E-04 33.2m 6 Ef -18978.650002Ha -20.4675915Ha 9.03E-05 33.2m 7 Ef -18978.650022Ha -20.4676117Ha 3.84E-05 33.2m 8 Ef -18978.650026Ha -20.4676159Ha 1.81E-05 33.2m 9 Ef -18978.650027Ha -20.4676173Ha 1.09E-05 33.2m 10 Ef -18978.650028Ha -20.4676182Ha 6.52E-06 33.3m 11 Ef -18978.650029Ha -20.4676193Ha 2.26E-06 33.3m 12 Ef -18978.650030Ha -20.4676198Ha 9.65E-07 33.3m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16632Ha -4.526eV 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 16.886562 21.207987 17.732567 -0.000557 -0.001257 0.000588 df S 14.865916 23.269412 21.276348 0.000647 0.000089 -0.000537 df Au 15.890367 18.494084 8.731269 0.000246 0.000707 -0.000312 df S 13.015600 18.355756 5.160257 -0.000506 -0.000768 0.000062 df Au 18.012804 24.321357 13.274559 -0.000216 0.000121 -0.000107 df Au 21.451940 25.708804 17.036325 0.001544 0.003083 0.001297 df Au 14.347971 24.450721 9.472616 -0.002351 0.001509 -0.000860 df Au 14.537334 15.401759 13.191112 0.000153 0.000033 -0.000108 df Au 11.621142 17.758100 16.914512 -0.003891 -0.000509 0.001290 df Au 16.398486 12.172648 9.489156 -0.001233 -0.002655 -0.001141 df Au 23.269206 22.408074 13.399411 0.000318 -0.000137 -0.000133 df Au 27.850252 20.497199 14.669199 -0.002577 -0.001033 0.001322 df Au 22.310673 27.216586 11.903505 -0.001966 -0.002991 -0.000910 df Au 26.025367 20.109486 9.581099 0.003190 0.000881 -0.001525 df Au 13.620441 20.900877 13.239928 0.000339 -0.000159 -0.000077 df S 9.965806 15.465346 20.487432 -0.000088 -0.000211 0.000011 df S 28.397348 18.442033 6.051479 -0.000071 -0.000052 0.000155 df Au 24.088831 16.903445 13.307450 -0.000013 -0.000050 0.000130 df Au 21.839178 19.279759 17.799335 -0.000632 0.000985 0.000333 df S 24.645774 20.125650 21.307451 0.000993 -0.000732 -0.000392 df Au 20.122723 21.725504 8.825914 0.000774 -0.000623 -0.000326 df S 21.414486 24.296499 5.255077 -0.000362 0.000202 0.000189 df Au 23.500137 13.187133 17.004849 0.002212 -0.002944 0.000950 df S 21.252196 31.344378 10.320072 0.000012 0.000275 -0.000248 df S 20.301129 28.425845 20.518234 -0.000170 0.000037 -0.000050 df Au 19.767977 13.341069 13.321392 0.000045 0.000401 -0.000106 df S 26.319856 12.854059 20.582554 0.000252 0.000028 0.000238 df Au 24.399140 11.740430 11.863104 -0.001936 0.003002 -0.000936 df S 28.502461 10.624533 10.265404 -0.000064 0.000055 -0.000094 df S 31.609528 18.600771 16.360818 -0.000033 -0.000004 0.000073 df Au 15.805677 10.339970 14.570702 0.000748 0.002229 0.001118 df S 12.280692 8.009690 16.253237 -0.000467 -0.000189 0.000295 df S 13.799685 11.051916 5.897151 -0.000018 0.000102 0.000143 df S 14.686273 27.306350 5.918271 -0.000008 0.000111 -0.000216 df Au 17.669234 15.964649 17.730436 0.000716 0.000451 0.000263 df S 17.060535 13.103093 21.247993 -0.000405 0.000034 -0.000061 df Au 20.807810 16.454305 8.803076 -0.001343 -0.000286 -0.000483 df S 22.412423 14.110914 5.203652 0.001300 -0.000066 0.000167 df Au 13.017153 25.822290 14.553166 0.001771 -0.001465 0.001298 df Au 9.916614 17.706130 11.757234 0.003901 0.000323 -0.001363 df S 6.904024 14.701056 10.125051 0.000087 0.000048 0.000040 df S 12.747650 30.071534 16.141576 0.000110 0.000412 -0.000066 df Au 11.094549 11.748926 18.333825 0.000576 0.000368 -0.000349 df Au 10.353709 12.824764 8.056058 0.000057 0.000080 0.000004 df Au 16.538685 29.255864 18.308307 0.000194 -0.000303 0.000011 df Au 17.910912 29.350136 8.180724 0.000121 -0.000339 0.000216 df Au 28.964078 15.709883 18.443971 -0.000320 0.000289 -0.000183 df Au 28.477024 14.550606 8.191360 -0.000144 -0.000022 0.000184 df Au 21.188849 10.321486 7.182062 -0.000975 0.000245 0.000218 df S 19.907908 6.408423 8.867824 0.000392 0.000001 -0.000122 df Au 20.864415 7.032588 13.165981 -0.000019 -0.000006 0.000026 df Au 19.428219 9.951898 19.184668 0.000167 -0.000213 -0.000081 df S 21.912170 6.666084 17.473926 -0.000011 0.000066 -0.000093 df Au 25.268000 25.213764 7.268964 0.000181 0.000385 0.000017 df S 29.289982 26.055479 8.971912 -0.000230 -0.000108 0.000027 df Au 28.253865 26.447664 13.278485 0.000223 -0.000139 -0.000130 df Au 26.235792 23.749259 19.276461 -0.000923 0.000526 0.000133 df S 27.940149 27.501122 17.584331 0.000281 -0.000260 -0.000023 df Au 10.322682 21.270415 7.163186 0.000708 0.000872 0.000136 df S 7.532663 24.295250 8.865716 -0.000256 -0.000340 -0.000285 df Au 7.685403 23.191287 13.174270 -0.000022 -0.000092 -0.000080 df Au 10.939005 22.943171 19.211463 -0.000469 0.000922 0.000237 df S 6.868240 22.428745 17.484793 0.000119 -0.000483 0.000183 df Au 18.878866 18.854564 13.269717 0.000025 -0.000339 0.000270 df C 5.067999 16.160154 7.565121 -0.000214 0.000048 -0.000027 df C 13.434106 7.612486 6.202963 -0.000141 -0.000222 -0.000027 df C 6.524740 15.760672 20.121323 -0.000106 0.000039 0.000108 df C 13.410534 5.929697 18.791674 0.000128 0.000035 0.000085 df C 4.993917 25.172019 18.492054 -0.000219 -0.000068 -0.000146 df C 4.341055 23.345569 7.885390 0.000012 -0.000285 -0.000023 df C 14.652267 20.256224 2.753366 -0.000020 0.000078 -0.000095 df C 14.716057 20.771927 23.688931 0.000057 -0.000048 0.000037 df C 10.328977 30.187657 18.627901 0.000031 -0.000128 0.000015 df C 22.297540 31.222824 20.005968 0.000112 0.000062 0.000134 df C 23.458830 32.234537 7.790619 -0.000019 0.000121 -0.000127 df C 11.879015 29.328231 6.223286 0.000046 0.000206 0.000024 df C 22.295760 21.962195 2.837671 0.000006 0.000040 0.000011 df C 30.114325 29.289982 8.016617 -0.000287 -0.000052 -0.000335 df C 31.239292 27.646449 18.655923 0.000162 -0.000045 -0.000104 df C 22.524743 21.432371 23.733520 -0.000344 -0.000046 0.000016 df C 32.862970 20.614394 18.895548 -0.000011 -0.000034 0.000074 df C 27.795132 9.738023 20.175856 -0.000074 0.000088 0.000026 df C 28.151514 8.292546 7.718432 -0.000042 -0.000234 -0.000215 df C 31.565966 19.795660 6.484666 0.000277 0.000158 -0.000108 df C 19.965191 14.586376 2.781898 -0.000043 0.000008 -0.000000 df C 22.221400 4.056354 7.791680 0.000046 -0.000196 0.000080 df C 20.389328 3.697644 18.441658 -0.000040 -0.000045 -0.000048 df C 19.244163 14.312552 23.665125 0.000007 -0.000162 -0.000026 df H 4.292832 14.647079 6.377241 0.000082 -0.000010 -0.000024 df H 6.243343 17.431902 6.426134 -0.000000 -0.000012 0.000036 df H 3.515390 17.213959 8.446947 0.000060 -0.000012 0.000024 df H 13.098895 7.069474 8.172501 0.000121 0.000033 0.000024 df H 15.193649 6.742354 5.537517 -0.000015 0.000044 -0.000000 df H 11.843077 7.023926 5.011031 0.000045 0.000034 -0.000002 df H 5.624454 14.352335 21.348821 0.000016 -0.000018 -0.000025 df H 5.956129 15.463867 18.152607 0.000006 -0.000006 -0.000010 df H 6.000297 17.677516 20.711434 0.000020 0.000018 -0.000052 df H 14.202826 4.235777 17.896014 -0.000028 -0.000005 0.000002 df H 11.784930 5.394034 19.963428 -0.000016 -0.000021 -0.000018 df H 14.852235 6.865145 19.950365 -0.000032 0.000008 0.000019 df H 4.822654 25.095928 20.557395 0.000059 0.000010 -0.000000 df H 3.119731 24.997160 17.620909 0.000046 0.000011 -0.000044 df H 5.878918 26.948273 17.916709 0.000063 -0.000003 0.000106 df H 3.905362 21.422073 8.496912 0.000016 0.000003 0.000008 df H 4.240367 23.478211 5.818277 -0.000068 0.000145 -0.000008 df H 3.003984 24.680486 8.739792 -0.000032 -0.000001 -0.000008 df H 13.324181 20.625632 1.203954 0.000009 -0.000056 0.000014 df H 16.239224 19.117977 2.059319 0.000007 0.000003 0.000024 df H 15.341004 22.042630 3.542764 0.000049 -0.000039 0.000027 df H 16.626840 20.559989 24.463607 -0.000028 0.000046 0.000003 df H 14.068305 18.978250 22.882574 -0.000047 0.000028 0.000003 df H 13.419210 21.391891 25.182843 -0.000011 0.000009 -0.000008 df H 10.378949 28.482633 19.805496 0.000024 0.000031 0.000022 df H 8.487483 30.356037 17.688225 0.000002 0.000023 -0.000002 df H 10.668686 31.869768 19.792369 -0.000059 0.000033 -0.000016 df H 22.315773 31.775831 18.010927 0.000019 0.000002 -0.000025 df H 24.221280 30.734018 20.603226 -0.000006 -0.000009 -0.000049 df H 21.552701 32.769563 21.169886 -0.000056 0.000021 -0.000086 df H 22.540445 33.662337 6.599614 -0.000011 -0.000034 0.000010 df H 23.999536 30.590809 6.649234 0.000068 -0.000018 0.000061 df H 25.132880 33.061107 8.693779 0.000011 -0.000035 0.000010 df H 10.258307 28.248477 5.513254 -0.000012 0.000003 -0.000022 df H 12.180736 31.019927 5.063264 0.000006 -0.000038 -0.000001 df H 11.545944 29.855979 8.197380 -0.000061 -0.000102 0.000013 df H 23.411912 22.922038 1.377351 -0.000012 -0.000010 -0.000011 df H 20.531339 21.253008 2.011551 -0.000005 -0.000013 0.000005 df H 23.390407 20.404249 3.651331 0.000012 -0.000004 0.000004 df H 30.279372 29.323924 5.949856 0.000182 -0.000080 0.000049 df H 31.945286 29.745909 8.877909 0.000017 0.000060 0.000053 df H 28.686505 30.645694 8.641496 0.000110 -0.000007 0.000153 df H 32.089239 29.348299 17.829646 -0.000036 -0.000000 0.000044 df H 32.297493 25.973027 18.069017 -0.000046 -0.000016 0.000027 df H 31.230869 27.794330 20.724487 0.000014 0.000044 0.000014 df H 21.486665 19.840545 24.561535 0.000104 0.000021 0.000054 df H 21.208223 22.807279 22.920041 0.000097 0.000044 0.000005 df H 23.688203 22.342176 25.189216 0.000019 0.000033 0.000004 df H 34.017607 22.083557 17.995859 -0.000017 0.000033 -0.000008 df H 34.062478 19.448017 20.121954 0.000023 0.000004 -0.000021 df H 31.335048 21.476895 19.999082 0.000001 0.000026 -0.000017 df H 28.314237 9.404793 18.199512 0.000028 0.000001 -0.000003 df H 26.415502 8.313425 20.779983 -0.000007 -0.000007 -0.000004 df H 29.478541 9.664595 21.385023 0.000028 0.000009 -0.000007 df H 27.979424 6.429506 8.613959 0.000032 0.000059 0.000060 df H 29.862283 8.343960 6.547681 -0.000008 0.000030 -0.000007 df H 26.480079 8.688450 6.558365 0.000015 0.000013 0.000051 df H 31.494128 21.766214 5.847052 -0.000082 -0.000061 0.000049 df H 32.891989 18.708803 5.318504 -0.000036 -0.000015 0.000031 df H 32.141116 19.736880 8.472432 -0.000030 0.000014 0.000013 df H 20.314729 13.250895 1.234030 0.000009 0.000026 -0.000039 df H 20.164854 16.527703 2.086257 -0.000059 0.000028 0.000061 df H 18.067085 14.294925 3.556478 0.000010 0.000002 -0.000002 df H 22.053242 3.901957 5.730255 -0.000067 -0.000013 -0.000027 df H 21.727440 2.247204 8.676630 0.000010 0.000053 0.000029 df H 24.148687 4.593879 8.305802 -0.000033 0.000076 -0.000153 df H 20.515746 3.561753 20.507016 -0.000018 0.000049 -0.000008 df H 21.443561 2.142466 17.564348 0.000056 -0.000010 0.000044 df H 18.412417 3.638808 17.845598 0.000024 0.000011 0.000003 df H 21.091441 14.773585 22.851149 -0.000017 0.000059 -0.000006 df H 19.455181 12.864382 25.133341 -0.000016 0.000020 -0.000012 df H 18.372577 16.009679 24.476984 0.000003 0.000021 0.000017 df binding energy -20.8666996Ha -567.81203eV -13094.313kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.3421397Ha Electrostatic = -1.8028243Ha Exchange-correlation = 7.3714219Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3990798Ha ===================== Total DFT-D energy = -18979.0491097Ha Total Energy Binding E Time Iter Ef -18979.049110Ha -20.8666996Ha 33.4m 14 Df binding energy extrapolated to T=0K -20.8666996 Ha -567.81203 eV Evaluating last optimization step: Predicted energy change = -0.116E-04 Ha Actual energy change = -0.183E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.935984 11.222784 9.383670 2 S 7.866704 12.313643 11.258959 3 Au 8.408820 9.786648 4.620389 4 S 6.887559 9.713448 2.730690 5 Au 9.531965 12.870308 7.024594 6 Au 11.351878 13.604513 9.015235 7 Au 7.592619 12.938764 5.012693 8 Au 7.692826 8.150260 6.980436 9 Au 6.149643 9.397182 8.950774 10 Au 8.677705 6.441488 5.021445 11 Au 12.313533 11.857842 7.090663 12 Au 14.737719 10.846651 7.762606 13 Au 11.806300 14.402397 6.299064 14 Au 13.772031 10.641482 5.070099 15 Au 7.207627 11.060268 7.006268 16 S 5.273677 8.183909 10.841482 17 S 15.027229 9.759104 3.202305 18 Au 12.747260 8.944918 7.041999 19 Au 11.556795 10.202409 9.419003 20 S 13.041982 10.650036 11.275417 21 Au 10.648486 11.496642 4.670473 22 S 11.332058 12.857154 2.780867 23 Au 12.435737 6.978330 8.998579 24 S 11.246178 16.586731 5.461147 25 S 10.742895 15.042309 10.857782 26 Au 10.460763 7.059790 7.049377 27 S 13.927868 6.802075 10.891819 28 Au 12.911469 6.212768 6.277684 29 S 15.082853 5.622261 5.432218 30 S 16.727042 9.843104 8.657772 31 Au 8.364004 5.471676 7.710483 32 S 6.498662 4.238546 8.600843 33 S 7.302479 5.848422 3.120638 34 S 7.771641 14.449898 3.131814 35 Au 9.350156 8.448128 9.382543 36 S 9.028046 6.933858 11.243954 37 Au 11.011019 8.707243 4.658387 38 S 11.860144 7.467174 2.753654 39 Au 6.888381 13.664567 7.701204 40 Au 5.247646 9.369681 6.221660 41 S 3.653452 7.779464 5.357946 42 S 6.745766 15.913171 8.541754 43 Au 5.870982 6.217264 9.701843 44 Au 5.478947 6.786573 4.263082 45 Au 8.751895 15.481536 9.688339 46 Au 9.478046 15.531423 4.329053 47 Au 15.327130 8.313312 9.760129 48 Au 15.069392 7.699849 4.334681 49 Au 11.212656 5.461895 3.800584 50 S 10.534811 3.391191 4.692651 51 Au 11.040973 3.721485 6.967137 52 Au 10.280970 5.266318 10.152089 53 S 11.595421 3.527540 9.246804 54 Au 13.371250 13.342549 3.846570 55 S 15.499591 13.787966 4.747732 56 Au 14.951301 13.995501 7.026672 57 Au 13.883383 12.567567 10.200664 58 S 14.785290 14.552967 9.305227 59 Au 5.462528 11.255819 3.790595 60 S 3.986113 12.856493 4.691535 61 Au 4.066940 12.272301 6.971523 62 Au 5.788672 12.141003 10.166268 63 S 3.634516 11.868781 9.252554 64 Au 9.990265 9.977406 7.022032 65 C 2.681870 8.551585 4.003290 66 C 7.109023 4.028354 3.282467 67 C 3.452744 8.340188 10.647745 68 C 7.096549 3.137860 9.944126 69 C 2.642667 13.320459 9.785574 70 C 2.297187 12.353943 4.172769 71 C 7.753646 10.719132 1.457019 72 C 7.787402 10.992030 12.535643 73 C 5.465859 15.974620 9.857461 74 C 11.799350 16.522407 10.586702 75 C 12.413878 17.057783 4.122618 76 C 6.286104 15.519832 3.293221 77 C 11.798408 11.621893 1.501631 78 C 15.935815 15.499591 4.242211 79 C 16.531121 14.629871 9.872289 80 C 11.919581 11.341522 12.559238 81 C 17.390335 10.908668 9.999094 82 C 14.708551 5.153140 10.676603 83 C 14.897140 4.388226 4.084418 84 C 16.703990 10.475412 3.431538 85 C 10.565124 7.718778 1.472117 86 C 11.759059 2.146530 4.123180 87 C 10.789568 1.956709 9.758905 88 C 10.183572 7.573877 12.523045 89 H 2.271669 7.750900 3.374690 90 H 3.303835 9.224565 3.400564 91 H 1.860264 9.109235 4.469932 92 H 6.931637 3.741005 4.324701 93 H 8.040133 3.567900 2.930328 94 H 6.267086 3.716902 2.651723 95 H 2.976333 7.594928 11.297310 96 H 3.151848 8.183126 9.605946 97 H 3.175221 9.354539 10.960019 98 H 7.515812 2.241476 9.470163 99 H 6.236316 2.854400 10.564191 100 H 7.859464 3.632878 10.557278 101 H 2.552039 13.280193 10.878505 102 H 1.650891 13.227928 9.324583 103 H 3.110990 14.260412 9.481114 104 H 2.066628 11.336073 4.496372 105 H 2.243905 12.424134 3.078900 106 H 1.589640 13.060351 4.624899 107 H 7.050853 10.914615 0.637105 108 H 8.593427 10.116798 1.089745 109 H 8.118110 11.664457 1.874750 110 H 8.798545 10.879878 12.945583 111 H 7.444626 10.042857 12.108937 112 H 7.101140 11.320101 13.326186 113 H 5.492303 15.072360 10.480617 114 H 4.491382 16.063723 9.360206 115 H 5.645625 16.864755 10.473671 116 H 11.808998 16.815046 9.530972 117 H 12.817349 16.263742 10.902758 118 H 11.405198 17.340906 11.202621 119 H 11.927890 17.813342 3.492366 120 H 12.700007 16.187959 3.518623 121 H 13.299747 17.495185 4.600550 122 H 5.428462 14.948450 2.917488 123 H 6.445768 16.415038 2.679364 124 H 6.109851 15.799104 4.337867 125 H 12.389051 12.129820 0.728863 126 H 10.864717 11.246607 1.064467 127 H 12.377670 10.797464 1.932201 128 H 16.023154 15.517553 3.148528 129 H 16.904717 15.740857 4.697987 130 H 15.180245 16.217003 4.572883 131 H 16.980894 15.530451 9.435042 132 H 17.091097 13.744334 9.561712 133 H 16.526664 14.708126 10.966926 134 H 11.370253 10.499164 12.997405 135 H 11.222908 12.069093 12.128763 136 H 12.535257 11.822970 13.329559 137 H 18.001342 11.686115 9.522998 138 H 18.025087 10.291447 10.648079 139 H 16.581793 11.365083 10.583058 140 H 14.983249 4.976802 9.630767 141 H 13.978482 4.399275 10.996293 142 H 15.599372 5.114284 11.316467 143 H 14.806073 3.402348 4.558311 144 H 15.802440 4.415433 3.464884 145 H 14.012654 4.597730 3.470537 146 H 16.665975 11.518184 3.094127 147 H 17.405691 9.900272 2.814431 148 H 17.008346 10.444307 4.483418 149 H 10.750092 7.012072 0.653021 150 H 10.670781 8.746084 1.104000 151 H 9.560690 7.564549 1.882007 152 H 11.670073 2.064827 3.032320 153 H 11.497666 1.189169 4.591475 154 H 12.778935 2.430976 4.395241 155 H 10.856465 1.884798 10.851845 156 H 11.347444 1.133744 9.294653 157 H 9.743432 1.925574 9.443484 158 H 11.161110 7.817845 12.092307 159 H 10.295238 6.807538 13.299991 160 H 9.722349 8.471957 12.952662 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.124E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.088082 Norm of Displacement of Cartesian Coordinates: 0.067869 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 78 -18979.0491097 -0.0000183 0.000320 0.014251 Step 78 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.182832E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.319909E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.142513E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.649844Ha -20.4674341Ha 1.51E-02 33.5m 1 Ef -18978.642573Ha -20.4601630Ha 1.18E-02 33.5m 2 Ef -18978.650672Ha -20.4682621Ha 2.42E-03 33.5m 3 Ef -18978.650056Ha -20.4676464Ha 1.17E-03 33.5m 4 Ef -18978.649969Ha -20.4675586Ha 8.19E-04 33.5m 5 Ef -18978.649933Ha -20.4675232Ha 5.57E-04 33.6m 6 Ef -18978.649933Ha -20.4675233Ha 9.02E-05 33.6m 7 Ef -18978.649954Ha -20.4675435Ha 3.84E-05 33.6m 8 Ef -18978.649958Ha -20.4675476Ha 1.80E-05 33.6m 9 Ef -18978.649959Ha -20.4675489Ha 1.09E-05 33.6m 10 Ef -18978.649960Ha -20.4675499Ha 6.32E-06 33.7m 11 Ef -18978.649961Ha -20.4675511Ha 2.19E-06 33.7m 12 Ef -18978.649962Ha -20.4675516Ha 9.31E-07 33.7m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16630Ha -4.525eV Energy of Lowest Unoccupied Molecular Orbital: -0.11467Ha -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 16.886292 21.209128 17.732351 -0.000600 -0.001231 0.000544 df S 14.865386 23.269198 21.276804 0.000661 0.000074 -0.000574 df Au 15.889111 18.493492 8.732841 0.000258 0.000691 -0.000273 df S 13.013560 18.357301 5.161808 -0.000574 -0.000765 0.000116 df Au 18.012088 24.322573 13.275489 -0.000252 0.000136 -0.000087 df Au 21.449611 25.709308 17.036580 0.001526 0.003050 0.001167 df Au 14.350021 24.450817 9.472928 -0.002322 0.001534 -0.000834 df Au 14.535743 15.399598 13.191067 0.000138 -0.000032 -0.000057 df Au 11.620693 17.757239 16.912745 -0.003839 -0.000485 0.001178 df Au 16.400684 12.173289 9.488544 -0.001194 -0.002648 -0.001122 df Au 23.266299 22.406979 13.401451 0.000294 -0.000170 -0.000125 df Au 27.847130 20.496887 14.672475 -0.002577 -0.001091 0.001414 df Au 22.312205 27.216525 11.906004 -0.001981 -0.002967 -0.000882 df Au 26.022682 20.111657 9.581658 0.003137 0.000923 -0.001496 df Au 13.619870 20.901356 13.240678 0.000349 -0.000156 -0.000018 df S 9.966885 15.462246 20.486068 -0.000139 -0.000307 0.000024 df S 28.395085 18.441896 6.052123 -0.000000 -0.000128 0.000095 df Au 24.087997 16.904623 13.306477 -0.000011 0.000022 0.000172 df Au 21.838766 19.274831 17.799042 -0.000550 0.000930 0.000300 df S 24.644410 20.124907 21.306317 0.000961 -0.000684 -0.000492 df Au 20.121032 21.726089 8.826691 0.000764 -0.000615 -0.000294 df S 21.414991 24.296427 5.256093 -0.000454 0.000250 0.000280 df Au 23.498985 13.187756 17.001441 0.002140 -0.002881 0.000764 df S 21.255795 31.343615 10.320978 0.000133 0.000295 -0.000269 df S 20.299725 28.427146 20.518665 -0.000245 0.000047 -0.000076 df Au 19.766066 13.344600 13.321758 0.000008 0.000494 -0.000085 df S 26.320084 12.851382 20.578564 0.000192 0.000128 0.000292 df Au 24.396566 11.740467 11.862252 -0.001910 0.003007 -0.000905 df S 28.499147 10.623559 10.262929 -0.000080 -0.000021 -0.000204 df S 31.608915 18.602954 16.359348 0.000014 0.000092 0.000020 df Au 15.805596 10.340489 14.570073 0.000674 0.002243 0.001131 df S 12.283109 8.008037 16.251684 -0.000400 -0.000101 0.000295 df S 13.798656 11.052593 5.898926 -0.000184 0.000056 0.000218 df S 14.689508 27.303839 5.916760 -0.000085 0.000010 -0.000304 df Au 17.664047 15.965321 17.730948 0.000674 0.000426 0.000293 df S 17.060811 13.103764 21.248238 -0.000302 0.000009 -0.000141 df Au 20.807716 16.455186 8.803103 -0.001311 -0.000293 -0.000481 df S 22.410738 14.109128 5.205018 0.001330 -0.000108 0.000261 df Au 13.017217 25.822671 14.553236 0.001801 -0.001478 0.001298 df Au 9.918043 17.705852 11.754510 0.003947 0.000320 -0.001388 df S 6.903431 14.701554 10.122966 0.000117 -0.000030 0.000017 df S 12.746457 30.071388 16.142007 0.000083 0.000411 -0.000068 df Au 11.096087 11.746728 18.332476 0.000599 0.000428 -0.000371 df Au 10.354728 12.825157 8.058087 0.000147 0.000073 0.000011 df Au 16.537062 29.255974 18.310140 0.000259 -0.000342 0.000058 df Au 17.915717 29.348588 8.179361 0.000206 -0.000299 0.000244 df Au 28.963603 15.708988 18.440945 -0.000375 0.000234 -0.000179 df Au 28.472995 14.550603 8.191329 -0.000162 0.000008 0.000204 df Au 21.188830 10.319186 7.182468 -0.000970 0.000276 0.000213 df S 19.909231 6.406143 8.869012 0.000316 0.000111 -0.000035 df Au 20.867746 7.030293 13.165679 0.000063 -0.000071 0.000004 df Au 19.426469 9.952531 19.184524 0.000104 -0.000182 -0.000072 df S 21.910283 6.666662 17.474165 -0.000085 0.000103 -0.000156 df Au 25.268447 25.214834 7.270502 0.000159 0.000360 -0.000003 df S 29.289636 26.056526 8.977609 -0.000163 -0.000065 0.000129 df Au 28.246816 26.449350 13.281849 0.000162 -0.000131 -0.000110 df Au 26.233611 23.749899 19.278647 -0.000923 0.000492 0.000159 df S 27.936296 27.502782 17.587303 0.000352 -0.000306 -0.000095 df Au 10.322006 21.273465 7.163995 0.000721 0.000838 0.000142 df S 7.533721 24.300559 8.865783 -0.000233 -0.000368 -0.000194 df Au 7.687496 23.196043 13.173253 -0.000003 -0.000051 -0.000078 df Au 10.938830 22.941448 19.211828 -0.000504 0.000906 0.000268 df S 6.869474 22.429255 17.481975 0.000147 -0.000459 0.000086 df Au 18.876995 18.854913 13.270276 0.000056 -0.000349 0.000277 df C 5.071616 16.163222 7.561465 -0.000175 0.000109 -0.000029 df C 13.433412 7.613965 6.204610 -0.000014 -0.000058 -0.000055 df C 6.525870 15.758232 20.122613 -0.000084 -0.000015 0.000057 df C 13.415485 5.925448 18.787107 0.000121 -0.000014 0.000192 df C 4.996018 25.171903 18.492271 -0.000101 -0.000005 -0.000178 df C 4.340981 23.353445 7.885402 -0.000125 -0.000149 -0.000062 df C 14.651262 20.256626 2.754088 0.000056 0.000097 -0.000180 df C 14.715067 20.772703 23.690465 -0.000040 -0.000042 0.000094 df C 10.325318 30.186678 18.625863 0.000041 -0.000190 0.000082 df C 22.296254 31.224194 20.005364 0.000133 0.000131 0.000044 df C 23.464249 32.232692 7.793754 -0.000069 0.000016 -0.000012 df C 11.882558 29.326595 6.221664 -0.000034 0.000198 0.000071 df C 22.298950 21.962214 2.838424 0.000112 0.000005 -0.000124 df C 30.116645 29.290608 8.022817 -0.000222 -0.000002 -0.000259 df C 31.236680 27.649542 18.653704 0.000071 -0.000007 -0.000135 df C 22.523955 21.428298 23.734954 -0.000315 0.000029 0.000116 df C 32.860865 20.616917 18.894353 -0.000012 -0.000039 0.000041 df C 27.796517 9.734952 20.169411 0.000024 -0.000136 -0.000075 df C 28.149307 8.292310 7.716161 -0.000012 -0.000124 -0.000179 df C 31.563495 19.794352 6.487587 0.000167 0.000167 -0.000058 df C 19.962028 14.585244 2.784366 -0.000150 -0.000035 0.000006 df C 22.223365 4.052662 7.795159 0.000088 -0.000285 0.000093 df C 20.387974 3.697388 18.439863 -0.000042 0.000024 -0.000011 df C 19.244018 14.315955 23.664418 -0.000036 -0.000097 0.000064 df H 4.290902 14.651970 6.374702 0.000047 0.000003 -0.000051 df H 6.250465 17.430361 6.421027 0.000005 -0.000047 0.000021 df H 3.522387 17.221993 8.443051 0.000073 -0.000048 0.000039 df H 13.100698 7.070079 8.174405 0.000077 0.000013 0.000020 df H 15.191136 6.742896 5.535574 -0.000027 0.000030 -0.000011 df H 11.839582 7.025987 5.015953 0.000000 0.000028 0.000033 df H 5.626376 14.351674 21.352723 0.000028 0.000015 0.000020 df H 5.955318 15.460534 18.154668 0.000020 0.000022 -0.000002 df H 6.002510 17.675683 20.711905 0.000006 0.000018 -0.000041 df H 14.216428 4.237680 17.887811 -0.000013 0.000019 -0.000005 df H 11.789739 5.379783 19.953782 -0.000009 -0.000065 -0.000077 df H 14.851846 6.863279 19.950481 -0.000024 0.000021 -0.000007 df H 4.821844 25.091946 20.557280 0.000011 -0.000013 0.000009 df H 3.122182 24.999577 17.619595 0.000004 -0.000006 -0.000012 df H 5.882573 26.948504 17.920767 0.000066 -0.000023 0.000099 df H 3.907340 21.427285 8.490184 0.000041 -0.000005 -0.000031 df H 4.238845 23.492248 5.818794 -0.000035 0.000074 0.000001 df H 3.004142 24.684129 8.746529 -0.000009 -0.000044 0.000040 df H 13.322743 20.626543 1.205218 -0.000003 -0.000048 0.000040 df H 16.237557 19.117471 2.060199 -0.000001 0.000006 0.000035 df H 15.340578 22.042820 3.543380 0.000029 -0.000045 0.000027 df H 16.625142 20.563048 24.467628 -0.000030 0.000047 0.000004 df H 14.070785 18.978054 22.883615 0.000012 0.000031 -0.000023 df H 13.415981 21.392178 25.182507 0.000017 0.000017 -0.000019 df H 10.374441 28.481715 19.803467 0.000022 0.000030 -0.000001 df H 8.485149 30.354865 17.683563 0.000017 0.000052 -0.000019 df H 10.662865 31.869453 19.789938 -0.000086 0.000049 -0.000057 df H 22.314117 31.776703 18.010262 0.000017 -0.000027 -0.000016 df H 24.219861 30.735136 20.602821 -0.000017 0.000001 -0.000015 df H 21.552120 32.770649 21.170066 -0.000029 -0.000006 -0.000045 df H 22.547277 33.660867 6.601937 -0.000005 -0.000010 0.000001 df H 24.005507 30.589141 6.652313 0.000060 -0.000011 0.000040 df H 25.137810 33.059474 8.697672 0.000007 -0.000007 -0.000001 df H 10.261828 28.247180 5.511321 0.000006 0.000007 -0.000040 df H 12.184991 31.017979 5.061371 0.000013 -0.000043 -0.000006 df H 11.549808 29.854727 8.195676 -0.000045 -0.000094 0.000009 df H 23.412250 22.923550 1.377006 -0.000038 -0.000005 -0.000010 df H 20.535156 21.249266 2.014010 -0.000013 -0.000035 0.000012 df H 23.396384 20.406597 3.652781 -0.000001 -0.000006 0.000029 df H 30.275894 29.325705 5.955630 0.000151 -0.000080 0.000041 df H 31.950597 29.742725 8.879649 0.000026 0.000036 0.000021 df H 28.691711 30.647593 8.651540 0.000086 -0.000032 0.000135 df H 32.085163 29.351130 17.825262 -0.000018 0.000008 0.000039 df H 32.294325 25.976135 18.065606 -0.000050 -0.000022 0.000034 df H 31.232905 27.797994 20.722329 0.000053 0.000036 0.000034 df H 21.495505 19.833233 24.568760 0.000099 0.000021 0.000035 df H 21.198847 22.794796 22.921474 0.000069 -0.000009 -0.000015 df H 23.687114 22.345657 25.185962 0.000020 0.000010 -0.000014 df H 34.013973 22.087090 17.994457 -0.000031 0.000023 -0.000016 df H 34.061464 19.451757 20.120825 0.000015 0.000016 -0.000008 df H 31.332441 21.478237 19.998156 0.000006 0.000032 -0.000010 df H 28.313413 9.402972 18.192409 0.000015 0.000035 0.000016 df H 26.417975 8.310264 20.775645 -0.000003 0.000014 0.000041 df H 29.480927 9.662825 21.377177 0.000006 0.000027 0.000017 df H 27.978371 6.429338 8.612128 0.000009 0.000067 0.000083 df H 29.859942 8.344524 6.545273 -0.000013 0.000033 -0.000005 df H 26.477492 8.686031 6.555933 0.000023 -0.000028 0.000050 df H 31.493117 21.765140 5.850482 -0.000065 -0.000068 0.000031 df H 32.890126 18.707702 5.321699 -0.000008 -0.000022 0.000016 df H 32.137954 19.734432 8.475521 -0.000016 -0.000000 0.000008 df H 20.308918 13.248288 1.237186 0.000023 0.000045 -0.000049 df H 20.164188 16.525727 2.086926 -0.000040 0.000034 0.000046 df H 18.064256 14.297272 3.560770 0.000034 0.000023 0.000002 df H 22.057674 3.897670 5.733570 -0.000048 -0.000015 -0.000033 df H 21.727247 2.244213 8.680279 -0.000005 0.000060 0.000033 df H 24.150304 4.589697 8.311375 -0.000009 0.000088 -0.000152 df H 20.512429 3.560376 20.505265 -0.000016 0.000025 -0.000007 df H 21.443343 2.142723 17.562843 0.000034 -0.000037 0.000028 df H 18.411853 3.637358 17.841463 0.000034 -0.000012 -0.000030 df H 21.093851 14.768294 22.851251 -0.000022 0.000045 -0.000023 df H 19.448788 12.872166 25.137814 -0.000010 0.000025 -0.000036 df H 18.375957 16.018460 24.468293 0.000015 -0.000012 -0.000012 df binding energy -20.8667192Ha -567.81256eV -13094.326kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.3547788Ha Electrostatic = -1.7908977Ha Exchange-correlation = 7.3722026Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3991676Ha ===================== Total DFT-D energy = -18979.0491293Ha Total Energy Binding E Time Iter Ef -18979.049129Ha -20.8667192Ha 33.8m 14 Df binding energy extrapolated to T=0K -20.8667192 Ha -567.81256 eV Evaluating last optimization step: Predicted energy change = -0.124E-04 Ha Actual energy change = -0.196E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.935841 11.223387 9.383556 2 S 7.866423 12.313529 11.259200 3 Au 8.408155 9.786335 4.621220 4 S 6.886479 9.714265 2.731511 5 Au 9.531586 12.870952 7.025086 6 Au 11.350645 13.604780 9.015370 7 Au 7.593704 12.938815 5.012858 8 Au 7.691984 8.149116 6.980412 9 Au 6.149406 9.396726 8.949839 10 Au 8.678868 6.441827 5.021121 11 Au 12.311995 11.857263 7.091742 12 Au 14.736067 10.846486 7.764340 13 Au 11.807110 14.402365 6.300386 14 Au 13.770610 10.642630 5.070395 15 Au 7.207325 11.060521 7.006665 16 S 5.274248 8.182268 10.840760 17 S 15.026032 9.759031 3.202646 18 Au 12.746819 8.945541 7.041484 19 Au 11.556577 10.199801 9.418847 20 S 13.041260 10.649642 11.274818 21 Au 10.647592 11.496951 4.670884 22 S 11.332325 12.857115 2.781404 23 Au 12.435127 6.978660 8.996775 24 S 11.248082 16.586327 5.461626 25 S 10.742152 15.042998 10.858010 26 Au 10.459752 7.061658 7.049571 27 S 13.927989 6.800659 10.889707 28 Au 12.910107 6.212787 6.277233 29 S 15.081099 5.621745 5.430908 30 S 16.726717 9.844259 8.656994 31 Au 8.363961 5.471951 7.710151 32 S 6.499941 4.237671 8.600021 33 S 7.301934 5.848780 3.121577 34 S 7.773353 14.448569 3.131014 35 Au 9.347411 8.448484 9.382813 36 S 9.028192 6.934213 11.244083 37 Au 11.010969 8.707710 4.658401 38 S 11.859252 7.466229 2.754377 39 Au 6.888414 13.664769 7.701241 40 Au 5.248402 9.369533 6.220219 41 S 3.653138 7.779727 5.356843 42 S 6.745135 15.913093 8.541982 43 Au 5.871796 6.216101 9.701128 44 Au 5.479486 6.786781 4.264156 45 Au 8.751036 15.481595 9.689309 46 Au 9.480589 15.530604 4.328332 47 Au 15.326879 8.312838 9.758528 48 Au 15.067260 7.699848 4.334665 49 Au 11.212646 5.460678 3.800798 50 S 10.535511 3.389985 4.693279 51 Au 11.042735 3.720271 6.966977 52 Au 10.280045 5.266652 10.152013 53 S 11.594422 3.527845 9.246930 54 Au 13.371486 13.343115 3.847384 55 S 15.499408 13.788520 4.750746 56 Au 14.947571 13.996393 7.028452 57 Au 13.882229 12.567905 10.201820 58 S 14.783251 14.553846 9.306800 59 Au 5.462170 11.257433 3.791023 60 S 3.986674 12.859302 4.691571 61 Au 4.068048 12.274817 6.970985 62 Au 5.788579 12.140092 10.166462 63 S 3.635169 11.869050 9.251063 64 Au 9.989276 9.977590 7.022328 65 C 2.683784 8.553209 4.001355 66 C 7.108655 4.029137 3.283338 67 C 3.453342 8.338897 10.648428 68 C 7.099169 3.135612 9.941709 69 C 2.643779 13.320397 9.785688 70 C 2.297148 12.358111 4.172775 71 C 7.753114 10.719345 1.457401 72 C 7.786878 10.992441 12.536454 73 C 5.463923 15.974102 9.856382 74 C 11.798670 16.523132 10.586383 75 C 12.416746 17.056806 4.124277 76 C 6.287979 15.518966 3.292363 77 C 11.800096 11.621903 1.502029 78 C 15.937042 15.499922 4.245492 79 C 16.529739 14.631507 9.871115 80 C 11.919164 11.339367 12.559997 81 C 17.389221 10.910003 9.998461 82 C 14.709284 5.151515 10.673193 83 C 14.895972 4.388102 4.083217 84 C 16.702682 10.474720 3.433083 85 C 10.563450 7.718179 1.473423 86 C 11.760098 2.144576 4.125021 87 C 10.788851 1.956573 9.757955 88 C 10.183496 7.575677 12.522671 89 H 2.270647 7.753488 3.373347 90 H 3.307603 9.223750 3.397861 91 H 1.863967 9.113486 4.467870 92 H 6.932591 3.741325 4.325709 93 H 8.038803 3.568187 2.929299 94 H 6.265237 3.717992 2.654328 95 H 2.977350 7.594579 11.299374 96 H 3.151418 8.181362 9.607037 97 H 3.176392 9.353568 10.960268 98 H 7.523010 2.242484 9.465822 99 H 6.238861 2.846858 10.559087 100 H 7.859258 3.631891 10.557340 101 H 2.551610 13.278086 10.878444 102 H 1.652188 13.229206 9.323888 103 H 3.112923 14.260534 9.483262 104 H 2.067675 11.338831 4.492812 105 H 2.243100 12.431562 3.079173 106 H 1.589724 13.062278 4.628464 107 H 7.050092 10.915097 0.637774 108 H 8.592545 10.116530 1.090210 109 H 8.117884 11.664558 1.875076 110 H 8.797646 10.881497 12.947711 111 H 7.445939 10.042754 12.109488 112 H 7.099431 11.320253 13.326009 113 H 5.489918 15.071874 10.479544 114 H 4.490148 16.063103 9.357739 115 H 5.642545 16.864588 10.472384 116 H 11.808122 16.815507 9.530620 117 H 12.816599 16.264333 10.902544 118 H 11.404891 17.341480 11.202716 119 H 11.931505 17.812564 3.493595 120 H 12.703167 16.187076 3.520252 121 H 13.302356 17.494320 4.602610 122 H 5.430325 14.947764 2.916465 123 H 6.448019 16.414008 2.678362 124 H 6.111895 15.798441 4.336965 125 H 12.389229 12.130620 0.728680 126 H 10.866737 11.244627 1.065768 127 H 12.380833 10.798706 1.932968 128 H 16.021313 15.518495 3.151583 129 H 16.907528 15.739172 4.698908 130 H 15.183000 16.218008 4.578198 131 H 16.978737 15.531949 9.432723 132 H 17.089421 13.745979 9.559907 133 H 16.527742 14.710065 10.965784 134 H 11.374931 10.495295 13.001228 135 H 11.217947 12.062487 12.129522 136 H 12.534681 11.824812 13.327837 137 H 17.999420 11.687985 9.522257 138 H 18.024551 10.293426 10.647482 139 H 16.580414 11.365794 10.582569 140 H 14.982813 4.975839 9.627008 141 H 13.979791 4.397602 10.993998 142 H 15.600635 5.113347 11.312315 143 H 14.805516 3.402259 4.557342 144 H 15.801201 4.415732 3.463609 145 H 14.011285 4.596450 3.469250 146 H 16.665440 11.517616 3.095941 147 H 17.404705 9.899690 2.816122 148 H 17.006673 10.443012 4.485052 149 H 10.747017 7.010692 0.654691 150 H 10.670429 8.745038 1.104354 151 H 9.559193 7.565791 1.884278 152 H 11.672419 2.062558 3.034074 153 H 11.497564 1.187587 4.593406 154 H 12.779791 2.428763 4.398190 155 H 10.854710 1.884070 10.850919 156 H 11.347328 1.133880 9.293856 157 H 9.743133 1.924807 9.441296 158 H 11.162385 7.815045 12.092361 159 H 10.291855 6.811657 13.302358 160 H 9.724138 8.476604 12.948063 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.128E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.099372 Norm of Displacement of Cartesian Coordinates: 0.068571 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 79 -18979.0491293 -0.0000196 0.000301 0.013287 Step 79 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.196155E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.301035E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.132871E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.649774Ha -20.4673638Ha 1.51E-02 33.9m 1 Ef -18978.642498Ha -20.4600878Ha 1.18E-02 33.9m 2 Ef -18978.650601Ha -20.4681915Ha 2.42E-03 33.9m 3 Ef -18978.649984Ha -20.4675736Ha 1.17E-03 33.9m 4 Ef -18978.649896Ha -20.4674858Ha 8.19E-04 34.0m 5 Ef -18978.649861Ha -20.4674505Ha 5.58E-04 34.0m 6 Ef -18978.649861Ha -20.4674506Ha 9.01E-05 34.0m 7 Ef -18978.649881Ha -20.4674708Ha 3.83E-05 34.0m 8 Ef -18978.649885Ha -20.4674749Ha 1.78E-05 34.0m 9 Ef -18978.649886Ha -20.4674762Ha 1.08E-05 34.1m 10 Ef -18978.649887Ha -20.4674773Ha 5.88E-06 34.1m 11 Ef -18978.649889Ha -20.4674785Ha 2.12E-06 34.1m 12 Ef -18978.649889Ha -20.4674790Ha 9.08E-07 34.1m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16628Ha -4.525eV 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 16.885841 21.211007 17.732447 -0.000634 -0.001211 0.000485 df S 14.865732 23.269721 21.278926 0.000615 0.000085 -0.000586 df Au 15.887446 18.493045 8.734630 0.000263 0.000689 -0.000255 df S 13.012095 18.358954 5.162871 -0.000630 -0.000758 0.000168 df Au 18.011031 24.323869 13.276520 -0.000242 0.000139 -0.000068 df Au 21.446998 25.708756 17.037211 0.001523 0.002971 0.001034 df Au 14.351516 24.451675 9.473145 -0.002300 0.001563 -0.000835 df Au 14.533159 15.397661 13.191400 0.000111 -0.000110 0.000006 df Au 11.619689 17.757601 16.911268 -0.003790 -0.000433 0.001067 df Au 16.403808 12.174622 9.488205 -0.001126 -0.002655 -0.001092 df Au 23.262742 22.405796 13.403709 0.000260 -0.000175 -0.000128 df Au 27.843327 20.496327 14.675581 -0.002623 -0.001139 0.001471 df Au 22.313004 27.215597 11.907771 -0.002017 -0.002960 -0.000872 df Au 26.018695 20.113541 9.582618 0.003052 0.000985 -0.001419 df Au 13.618700 20.902941 13.241429 0.000340 -0.000127 0.000030 df S 9.967863 15.460105 20.485683 -0.000226 -0.000374 0.000090 df S 28.391131 18.442303 6.051947 0.000067 -0.000149 0.000013 df Au 24.086510 16.905569 13.306013 -0.000006 0.000110 0.000205 df Au 21.837783 19.269485 17.799186 -0.000473 0.000863 0.000251 df S 24.642858 20.125557 21.305227 0.000889 -0.000623 -0.000530 df Au 20.118576 21.726986 8.827752 0.000756 -0.000614 -0.000268 df S 21.414112 24.296003 5.256594 -0.000516 0.000295 0.000341 df Au 23.497643 13.188305 16.999067 0.002073 -0.002825 0.000621 df S 21.259644 31.342234 10.321838 0.000254 0.000280 -0.000284 df S 20.298233 28.426624 20.520441 -0.000242 0.000078 -0.000073 df Au 19.764138 13.348251 13.322986 -0.000032 0.000531 -0.000072 df S 26.319631 12.848783 20.575567 0.000123 0.000203 0.000320 df Au 24.393108 11.740090 11.861694 -0.001917 0.003005 -0.000866 df S 28.494462 10.622265 10.259593 -0.000123 -0.000142 -0.000280 df S 31.607932 18.604555 16.358340 0.000092 0.000173 -0.000015 df Au 15.806036 10.341593 14.569501 0.000616 0.002277 0.001139 df S 12.286298 8.007154 16.250090 -0.000286 -0.000044 0.000273 df S 13.800470 11.054142 5.899161 -0.000274 0.000028 0.000236 df S 14.692840 27.301962 5.915479 -0.000152 -0.000072 -0.000348 df Au 17.657483 15.966313 17.732282 0.000626 0.000393 0.000348 df S 17.061249 13.104153 21.249214 -0.000217 -0.000063 -0.000244 df Au 20.807492 16.456416 8.803381 -0.001257 -0.000294 -0.000463 df S 22.408814 14.107674 5.206392 0.001316 -0.000143 0.000338 df Au 13.016460 25.824033 14.553189 0.001817 -0.001472 0.001288 df Au 9.919033 17.707112 11.751249 0.003995 0.000354 -0.001410 df S 6.903915 14.703000 10.118135 0.000107 -0.000078 0.000005 df S 12.745100 30.071176 16.144061 0.000068 0.000349 -0.000055 df Au 11.098169 11.745292 18.331872 0.000627 0.000471 -0.000378 df Au 10.356428 12.825354 8.057085 0.000187 0.000017 -0.000008 df Au 16.534756 29.255105 18.313598 0.000261 -0.000359 0.000082 df Au 17.919688 29.347417 8.178958 0.000269 -0.000267 0.000266 df Au 28.962635 15.708243 18.439250 -0.000429 0.000182 -0.000158 df Au 28.469441 14.549586 8.188105 -0.000099 0.000023 0.000146 df Au 21.188686 10.316922 7.182167 -0.000956 0.000320 0.000173 df S 19.910962 6.403796 8.870414 0.000273 0.000140 0.000045 df Au 20.871115 7.028220 13.165977 0.000135 -0.000113 -0.000014 df Au 19.424713 9.953244 19.185159 0.000027 -0.000094 -0.000040 df S 21.908344 6.666877 17.475351 -0.000151 0.000102 -0.000191 df Au 25.267282 25.215260 7.271772 0.000082 0.000341 -0.000035 df S 29.288087 26.056146 8.983633 -0.000052 -0.000065 0.000202 df Au 28.239394 26.451439 13.285978 0.000077 -0.000096 -0.000071 df Au 26.231179 23.751643 19.280095 -0.000936 0.000463 0.000174 df S 27.933039 27.505898 17.590799 0.000458 -0.000328 -0.000156 df Au 10.321974 21.276467 7.164243 0.000764 0.000778 0.000121 df S 7.535299 24.305710 8.866207 -0.000255 -0.000409 -0.000068 df Au 7.690802 23.201095 13.172375 0.000012 -0.000004 -0.000053 df Au 10.940504 22.940635 19.212974 -0.000475 0.000885 0.000307 df S 6.872792 22.430350 17.479016 0.000180 -0.000430 -0.000069 df Au 18.874516 18.855590 13.271235 0.000105 -0.000327 0.000286 df C 5.077304 16.165733 7.553783 -0.000052 0.000118 -0.000023 df C 13.434140 7.616548 6.205950 0.000118 0.000151 -0.000054 df C 6.526997 15.755970 20.124627 -0.000027 -0.000061 -0.000015 df C 13.420546 5.922473 18.782888 0.000050 -0.000077 0.000219 df C 4.998737 25.171738 18.491434 0.000065 0.000052 -0.000146 df C 4.341868 23.360866 7.885675 -0.000222 0.000053 -0.000070 df C 14.651048 20.257949 2.755444 0.000120 0.000073 -0.000190 df C 14.715684 20.773047 23.692413 -0.000125 -0.000006 0.000115 df C 10.322089 30.187241 18.625910 0.000028 -0.000165 0.000107 df C 22.293671 31.224421 20.007334 0.000096 0.000161 -0.000072 df C 23.468330 32.229904 7.795260 -0.000096 -0.000103 0.000117 df C 11.886328 29.325581 6.218915 -0.000097 0.000119 0.000091 df C 22.299100 21.960338 2.839892 0.000169 -0.000047 -0.000210 df C 30.117900 29.290038 8.029980 -0.000056 0.000045 -0.000054 df C 31.234085 27.652503 18.653656 -0.000057 0.000038 -0.000107 df C 22.523787 21.426685 23.735871 -0.000157 0.000116 0.000175 df C 32.859283 20.618714 18.893252 -0.000003 -0.000034 -0.000010 df C 27.797404 9.732226 20.164230 0.000120 -0.000311 -0.000149 df C 28.145193 8.292860 7.712479 0.000023 0.000052 -0.000064 df C 31.559810 19.791455 6.490463 -0.000016 0.000094 0.000023 df C 19.960885 14.583198 2.784622 -0.000214 -0.000055 -0.000003 df C 22.225396 4.049754 7.797710 0.000100 -0.000275 0.000060 df C 20.387049 3.696426 18.438517 -0.000021 0.000077 0.000036 df C 19.245242 14.319194 23.663511 -0.000066 0.000007 0.000116 df H 4.291493 14.655302 6.369166 -0.000007 0.000014 -0.000054 df H 6.259599 17.427938 6.411401 0.000005 -0.000056 0.000002 df H 3.530498 17.229867 8.433275 0.000045 -0.000065 0.000036 df H 13.101540 7.072666 8.175853 0.000007 -0.000016 0.000015 df H 15.190248 6.743239 5.535404 -0.000030 -0.000004 -0.000029 df H 11.838351 7.029004 5.019440 -0.000056 0.000007 0.000068 df H 5.628354 14.351086 21.357302 0.000028 0.000048 0.000063 df H 5.954411 15.457111 18.157525 0.000025 0.000036 0.000010 df H 6.004269 17.673849 20.713325 -0.000008 0.000015 -0.000014 df H 14.228286 4.239440 17.881015 0.000029 0.000052 -0.000005 df H 11.795107 5.369616 19.946398 0.000010 -0.000082 -0.000101 df H 14.853159 6.862078 19.949543 -0.000011 0.000032 -0.000019 df H 4.822789 25.090012 20.556233 -0.000068 -0.000042 0.000006 df H 3.124839 24.998926 17.618662 -0.000033 -0.000015 0.000012 df H 5.884103 26.949006 17.920462 0.000042 -0.000036 0.000053 df H 3.910446 21.431793 8.483237 0.000056 -0.000034 -0.000084 df H 4.238662 23.505535 5.819540 0.000007 -0.000018 0.000006 df H 3.004676 24.686805 8.753301 0.000011 -0.000094 0.000088 df H 13.322652 20.628940 1.206679 -0.000012 -0.000018 0.000045 df H 16.237033 19.118452 2.061490 -0.000006 0.000005 0.000031 df H 15.340297 22.044052 3.544987 -0.000002 -0.000030 0.000016 df H 16.625310 20.564984 24.471330 -0.000018 0.000030 0.000008 df H 14.074528 18.977696 22.884684 0.000070 0.000020 -0.000038 df H 13.414811 21.391223 25.183372 0.000032 0.000019 -0.000024 df H 10.369814 28.482223 19.803481 0.000018 0.000020 -0.000017 df H 8.482790 30.355814 17.681997 0.000021 0.000042 -0.000027 df H 10.659467 31.870136 19.789817 -0.000075 0.000057 -0.000075 df H 22.310768 31.777890 18.012586 0.000015 -0.000049 -0.000005 df H 24.217429 30.735504 20.604555 -0.000022 0.000013 0.000034 df H 21.550203 32.769672 21.174074 0.000007 -0.000027 0.000009 df H 22.552282 33.659042 6.603684 0.000002 0.000015 -0.000015 df H 24.008267 30.586635 6.652723 0.000029 0.000001 0.000003 df H 25.142404 33.056228 8.698662 -0.000002 0.000032 -0.000012 df H 10.265529 28.246627 5.508223 0.000024 0.000014 -0.000057 df H 12.189814 31.016667 5.058356 0.000021 -0.000020 0.000006 df H 11.553635 29.855039 8.192574 -0.000019 -0.000057 0.000002 df H 23.409658 22.921980 1.376651 -0.000054 0.000004 -0.000008 df H 20.535443 21.244122 2.017936 -0.000016 -0.000050 0.000022 df H 23.398983 20.406979 3.655174 -0.000011 -0.000003 0.000040 df H 30.268559 29.327405 5.962123 0.000062 -0.000048 0.000010 df H 31.955699 29.737495 8.880675 0.000024 -0.000011 -0.000025 df H 28.696173 30.648407 8.663169 0.000027 -0.000044 0.000048 df H 32.082204 29.353895 17.824245 0.000013 0.000005 0.000011 df H 32.291396 25.979328 18.063939 -0.000028 -0.000025 0.000029 df H 31.233424 27.800227 20.722341 0.000072 0.000017 0.000037 df H 21.504506 19.828857 24.575943 0.000058 0.000011 0.000007 df H 21.189568 22.784250 22.922341 0.000004 -0.000069 -0.000029 df H 23.686441 22.352164 25.181925 0.000014 -0.000005 -0.000033 df H 34.011625 22.089380 17.993280 -0.000035 0.000010 -0.000015 df H 34.060405 19.454238 20.119840 0.000003 0.000027 0.000004 df H 31.330655 21.479261 19.997409 0.000006 0.000026 0.000001 df H 28.312557 9.401403 18.186686 -0.000003 0.000058 0.000031 df H 26.419791 8.307304 20.771841 0.000005 0.000033 0.000071 df H 29.482471 9.661071 21.371035 -0.000018 0.000036 0.000037 df H 27.974125 6.429030 8.606839 -0.000005 0.000040 0.000067 df H 29.856088 8.345422 6.541966 -0.000013 0.000024 -0.000001 df H 26.473623 8.685987 6.551561 0.000014 -0.000060 0.000031 df H 31.492950 21.763237 5.855532 -0.000016 -0.000040 -0.000001 df H 32.886390 18.705316 5.323795 0.000023 -0.000017 -0.000006 df H 32.133939 19.728369 8.478398 0.000007 -0.000015 -0.000001 df H 20.305771 13.242630 1.240175 0.000034 0.000060 -0.000038 df H 20.167082 16.521815 2.083065 -0.000013 0.000034 0.000023 df H 18.062607 14.300144 3.561471 0.000041 0.000024 0.000005 df H 22.064098 3.896905 5.735659 -0.000035 -0.000023 -0.000026 df H 21.725496 2.240796 8.679798 -0.000008 0.000047 0.000032 df H 24.151751 4.584023 8.319196 0.000004 0.000078 -0.000120 df H 20.509790 3.557663 20.503905 -0.000018 -0.000000 -0.000005 df H 21.443770 2.142923 17.561033 0.000010 -0.000043 0.000007 df H 18.411648 3.635014 17.837910 0.000036 -0.000037 -0.000066 df H 21.097468 14.762442 22.850661 -0.000014 0.000011 -0.000028 df H 19.444468 12.879628 25.141917 0.000007 0.000013 -0.000047 df H 18.381080 16.026967 24.459992 0.000017 -0.000043 -0.000026 df binding energy -20.8667402Ha -567.81313eV -13094.339kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.3694232Ha Electrostatic = -1.7769823Ha Exchange-correlation = 7.3730042Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3992611Ha ===================== Total DFT-D energy = -18979.0491502Ha Total Energy Binding E Time Iter Ef -18979.049150Ha -20.8667402Ha 34.2m 14 Df binding energy extrapolated to T=0K -20.8667402 Ha -567.81313 eV Evaluating last optimization step: Predicted energy change = -0.128E-04 Ha Actual energy change = -0.209E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.935602 11.224382 9.383607 2 S 7.866607 12.313806 11.260323 3 Au 8.407275 9.786098 4.622167 4 S 6.885704 9.715140 2.732074 5 Au 9.531027 12.871637 7.025632 6 Au 11.349262 13.604488 9.015704 7 Au 7.594495 12.939269 5.012973 8 Au 7.690617 8.148092 6.980588 9 Au 6.148874 9.396918 8.949057 10 Au 8.680522 6.442533 5.020942 11 Au 12.310113 11.856637 7.092937 12 Au 14.734054 10.846189 7.765983 13 Au 11.807533 14.401874 6.301321 14 Au 13.768501 10.643628 5.070903 15 Au 7.206706 11.061360 7.007062 16 S 5.274766 8.181135 10.840557 17 S 15.023940 9.759246 3.202552 18 Au 12.746032 8.946042 7.041239 19 Au 11.556057 10.196972 9.418924 20 S 13.040439 10.649986 11.274240 21 Au 10.646292 11.497426 4.671445 22 S 11.331860 12.856891 2.781670 23 Au 12.434417 6.978950 8.995519 24 S 11.250119 16.585596 5.462082 25 S 10.741362 15.042721 10.858950 26 Au 10.458732 7.063590 7.050220 27 S 13.927749 6.799283 10.888121 28 Au 12.908277 6.212588 6.276938 29 S 15.078620 5.621061 5.429143 30 S 16.726198 9.845106 8.656461 31 Au 8.364194 5.472536 7.709848 32 S 6.501629 4.237203 8.599177 33 S 7.302894 5.849600 3.121702 34 S 7.775116 14.447576 3.130337 35 Au 9.343938 8.449009 9.383520 36 S 9.028424 6.934419 11.244600 37 Au 11.010851 8.708360 4.658548 38 S 11.858234 7.465460 2.755104 39 Au 6.888014 13.665490 7.701216 40 Au 5.248926 9.370200 6.218493 41 S 3.653394 7.780492 5.354286 42 S 6.744417 15.912981 8.543069 43 Au 5.872898 6.215341 9.700809 44 Au 5.480386 6.786885 4.263626 45 Au 8.749816 15.481135 9.691139 46 Au 9.482690 15.529984 4.328118 47 Au 15.326366 8.312444 9.757631 48 Au 15.065380 7.699309 4.332958 49 Au 11.212570 5.459480 3.800639 50 S 10.536427 3.388743 4.694021 51 Au 11.044518 3.719174 6.967135 52 Au 10.279115 5.267030 10.152349 53 S 11.593396 3.527960 9.247558 54 Au 13.370870 13.343341 3.848056 55 S 15.498588 13.788318 4.753934 56 Au 14.943644 13.997499 7.030637 57 Au 13.880942 12.568828 10.202587 58 S 14.781528 14.555495 9.308650 59 Au 5.462153 11.259021 3.791154 60 S 3.987509 12.862028 4.691795 61 Au 4.069797 12.277491 6.970521 62 Au 5.789466 12.139661 10.167068 63 S 3.636925 11.869630 9.249497 64 Au 9.987964 9.977949 7.022835 65 C 2.686794 8.554538 3.997290 66 C 7.109041 4.030503 3.284047 67 C 3.453938 8.337700 10.649494 68 C 7.101847 3.134038 9.939476 69 C 2.645218 13.320310 9.785245 70 C 2.297618 12.362038 4.172919 71 C 7.753000 10.720045 1.458118 72 C 7.787205 10.992623 12.537485 73 C 5.462214 15.974400 9.856407 74 C 11.797302 16.523252 10.587425 75 C 12.418905 17.055331 4.125074 76 C 6.289974 15.518429 3.290908 77 C 11.800176 11.620910 1.502806 78 C 15.937707 15.499621 4.249282 79 C 16.528366 14.633075 9.871090 80 C 11.919075 11.338513 12.560482 81 C 17.388384 10.910954 9.997878 82 C 14.709753 5.150072 10.670451 83 C 14.893795 4.388393 4.081268 84 C 16.700732 10.473187 3.434605 85 C 10.562845 7.717096 1.473558 86 C 11.761173 2.143037 4.126371 87 C 10.788362 1.956064 9.757243 88 C 10.184144 7.577391 12.522191 89 H 2.270960 7.755252 3.370417 90 H 3.312437 9.222468 3.392767 91 H 1.868259 9.117653 4.462697 92 H 6.933036 3.742694 4.326475 93 H 8.038333 3.568369 2.929209 94 H 6.264585 3.719589 2.656173 95 H 2.978397 7.594268 11.301797 96 H 3.150939 8.179551 9.608548 97 H 3.177322 9.352598 10.961020 98 H 7.529285 2.243415 9.462226 99 H 6.241702 2.841478 10.555179 100 H 7.859953 3.631255 10.556844 101 H 2.552110 13.277063 10.877890 102 H 1.653594 13.228862 9.323394 103 H 3.113733 14.260800 9.483100 104 H 2.069319 11.341217 4.489136 105 H 2.243003 12.438594 3.079568 106 H 1.590006 13.063695 4.632047 107 H 7.050044 10.916365 0.638547 108 H 8.592268 10.117049 1.090893 109 H 8.117735 11.665210 1.875926 110 H 8.797735 10.882521 12.949670 111 H 7.447919 10.042564 12.110054 112 H 7.098812 11.319748 13.326467 113 H 5.487469 15.072143 10.479551 114 H 4.488899 16.063605 9.356910 115 H 5.640747 16.864950 10.472320 116 H 11.806350 16.816135 9.531850 117 H 12.815311 16.264528 10.903461 118 H 11.403876 17.340963 11.204838 119 H 11.934154 17.811598 3.494519 120 H 12.704628 16.185750 3.520470 121 H 13.304787 17.492602 4.603133 122 H 5.432284 14.947471 2.914826 123 H 6.450572 16.413313 2.676766 124 H 6.113921 15.798606 4.335323 125 H 12.387857 12.129790 0.728492 126 H 10.866888 11.241905 1.067846 127 H 12.382209 10.798908 1.934235 128 H 16.017432 15.519394 3.155020 129 H 16.910228 15.736405 4.699451 130 H 15.185361 16.218438 4.584351 131 H 16.977171 15.533412 9.432184 132 H 17.087871 13.747668 9.559025 133 H 16.528016 14.711246 10.965790 134 H 11.379695 10.492979 13.005029 135 H 11.213036 12.056906 12.129980 136 H 12.534325 11.828256 13.325701 137 H 17.998177 11.689196 9.521634 138 H 18.023990 10.294739 10.646961 139 H 16.579468 11.366336 10.582173 140 H 14.982360 4.975008 9.623980 141 H 13.980751 4.396036 10.991985 142 H 15.601452 5.112419 11.309065 143 H 14.803269 3.402096 4.554543 144 H 15.799161 4.416207 3.461859 145 H 14.009238 4.596426 3.466937 146 H 16.665351 11.516609 3.098614 147 H 17.402728 9.898427 2.817231 148 H 17.004548 10.439803 4.486575 149 H 10.745351 7.007698 0.656273 150 H 10.671960 8.742968 1.102311 151 H 9.558320 7.567310 1.884649 152 H 11.675818 2.062153 3.035180 153 H 11.496638 1.185778 4.593151 154 H 12.780556 2.425761 4.402329 155 H 10.853314 1.882634 10.850199 156 H 11.347554 1.133986 9.292899 157 H 9.743024 1.923567 9.439416 158 H 11.164299 7.811948 12.092049 159 H 10.289570 6.815606 13.304529 160 H 9.726849 8.481105 12.943670 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.124E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.099220 Norm of Displacement of Cartesian Coordinates: 0.067215 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 80 -18979.0491502 -0.0000209 0.000256 0.012351 Step 80 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.209157E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.255885E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.123509E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.649742Ha -20.4673315Ha 1.51E-02 34.3m 1 Ef -18978.642442Ha -20.4600322Ha 1.18E-02 34.3m 2 Ef -18978.650553Ha -20.4681429Ha 2.42E-03 34.3m 3 Ef -18978.649931Ha -20.4675212Ha 1.17E-03 34.4m 4 Ef -18978.649844Ha -20.4674338Ha 8.19E-04 34.4m 5 Ef -18978.649809Ha -20.4673986Ha 5.59E-04 34.4m 6 Ef -18978.649808Ha -20.4673984Ha 9.01E-05 34.4m 7 Ef -18978.649829Ha -20.4674186Ha 3.83E-05 34.4m 8 Ef -18978.649833Ha -20.4674226Ha 1.78E-05 34.5m 9 Ef -18978.649834Ha -20.4674239Ha 1.08E-05 34.5m 10 Ef -18978.649835Ha -20.4674252Ha 5.39E-06 34.5m 11 Ef -18978.649836Ha -20.4674263Ha 2.05E-06 34.5m 12 Ef -18978.649837Ha -20.4674268Ha 8.98E-07 34.5m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16625Ha -4.524eV 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 16.886081 21.213210 17.733051 -0.000657 -0.001196 0.000420 df S 14.867013 23.271292 21.282006 0.000516 0.000133 -0.000564 df Au 15.885965 18.492556 8.736717 0.000254 0.000698 -0.000255 df S 13.011991 18.360015 5.163387 -0.000650 -0.000749 0.000192 df Au 18.010114 24.324911 13.277592 -0.000183 0.000140 -0.000053 df Au 21.444531 25.707347 17.038391 0.001525 0.002871 0.000925 df Au 14.352392 24.452793 9.473405 -0.002289 0.001589 -0.000856 df Au 14.530096 15.396018 13.192220 0.000070 -0.000176 0.000077 df Au 11.618283 17.758858 16.910429 -0.003756 -0.000362 0.000984 df Au 16.407576 12.176248 9.488203 -0.001040 -0.002680 -0.001067 df Au 23.259426 22.404611 13.406244 0.000229 -0.000155 -0.000145 df Au 27.840173 20.496263 14.677985 -0.002703 -0.001155 0.001473 df Au 22.312875 27.213738 11.908474 -0.002075 -0.002974 -0.000880 df Au 26.014641 20.115135 9.584207 0.002959 0.001060 -0.001316 df Au 13.617521 20.905119 13.242378 0.000316 -0.000088 0.000051 df S 9.967567 15.458301 20.485332 -0.000317 -0.000392 0.000187 df S 28.386797 18.443551 6.051699 0.000108 -0.000110 -0.000058 df Au 24.085340 16.905977 13.306350 0.000004 0.000185 0.000230 df Au 21.837129 19.263715 17.799943 -0.000402 0.000801 0.000197 df S 24.641876 20.125800 21.304984 0.000798 -0.000573 -0.000495 df Au 20.116267 21.727928 8.829306 0.000758 -0.000613 -0.000253 df S 21.412208 24.295166 5.256721 -0.000532 0.000321 0.000355 df Au 23.496581 13.188722 16.998533 0.002033 -0.002790 0.000559 df S 21.262932 31.340440 10.322718 0.000330 0.000228 -0.000285 df S 20.296578 28.424902 20.522978 -0.000166 0.000118 -0.000040 df Au 19.762837 13.350939 13.324977 -0.000068 0.000505 -0.000067 df S 26.319978 12.846759 20.573455 0.000072 0.000220 0.000305 df Au 24.389892 11.739705 11.861419 -0.001959 0.003003 -0.000838 df S 28.490289 10.621290 10.256889 -0.000165 -0.000265 -0.000291 df S 31.607579 18.605541 16.357357 0.000180 0.000205 -0.000028 df Au 15.807158 10.342430 14.569112 0.000594 0.002315 0.001146 df S 12.288854 8.006605 16.247253 -0.000174 -0.000045 0.000241 df S 13.804048 11.056597 5.898519 -0.000252 0.000033 0.000194 df S 14.695932 27.301035 5.915034 -0.000182 -0.000114 -0.000327 df Au 17.650697 15.967136 17.733960 0.000578 0.000354 0.000399 df S 17.060526 13.104413 21.250893 -0.000182 -0.000151 -0.000337 df Au 20.807630 16.457514 8.803944 -0.001190 -0.000288 -0.000436 df S 22.407508 14.106649 5.207406 0.001254 -0.000154 0.000372 df Au 13.015417 25.826110 14.552993 0.001817 -0.001444 0.001279 df Au 9.919510 17.709802 11.748404 0.004041 0.000420 -0.001415 df S 6.904536 14.705703 10.112629 0.000047 -0.000088 0.000006 df S 12.744139 30.071416 16.146053 0.000084 0.000244 -0.000038 df Au 11.099523 11.744043 18.330839 0.000652 0.000482 -0.000370 df Au 10.357660 12.826093 8.053924 0.000167 -0.000056 -0.000044 df Au 16.532378 29.254054 18.316852 0.000194 -0.000347 0.000071 df Au 17.922048 29.346815 8.179871 0.000278 -0.000253 0.000276 df Au 28.962496 15.708082 18.438708 -0.000463 0.000146 -0.000120 df Au 28.467432 14.548292 8.183365 0.000012 0.000023 0.000032 df Au 21.188751 10.314857 7.181083 -0.000923 0.000354 0.000099 df S 19.912251 6.402149 8.872543 0.000263 0.000065 0.000092 df Au 20.874562 7.027334 13.167445 0.000193 -0.000111 -0.000023 df Au 19.422841 9.954193 19.187107 -0.000046 0.000018 0.000016 df S 21.907260 6.667570 17.478103 -0.000191 0.000056 -0.000183 df Au 25.265310 25.214343 7.272008 -0.000015 0.000320 -0.000087 df S 29.285737 26.054170 8.988868 0.000078 -0.000114 0.000228 df Au 28.232414 26.453893 13.290055 -0.000015 -0.000039 -0.000020 df Au 26.229125 23.752910 19.281386 -0.000932 0.000445 0.000187 df S 27.929539 27.509213 17.594546 0.000556 -0.000310 -0.000181 df Au 10.322854 21.278690 7.163564 0.000820 0.000705 0.000069 df S 7.538062 24.310213 8.866617 -0.000319 -0.000441 0.000049 df Au 7.694012 23.206147 13.171835 0.000011 0.000044 -0.000015 df Au 10.944160 22.940288 19.213770 -0.000376 0.000853 0.000337 df S 6.877441 22.431229 17.476606 0.000204 -0.000405 -0.000220 df Au 18.872211 18.856158 13.272631 0.000153 -0.000274 0.000295 df C 5.082143 16.168026 7.545484 0.000093 0.000070 -0.000019 df C 13.435859 7.619734 6.206824 0.000185 0.000297 -0.000022 df C 6.526990 15.753417 20.124600 0.000045 -0.000076 -0.000071 df C 13.423024 5.920316 18.778299 -0.000028 -0.000101 0.000151 df C 5.001312 25.170207 18.491752 0.000199 0.000087 -0.000069 df C 4.344302 23.368353 7.885407 -0.000220 0.000219 -0.000045 df C 14.652545 20.259019 2.757267 0.000138 0.000020 -0.000122 df C 14.717781 20.773531 23.694376 -0.000143 0.000037 0.000092 df C 10.320477 30.189601 18.627063 0.000007 -0.000057 0.000084 df C 22.290046 31.223850 20.011034 0.000016 0.000133 -0.000156 df C 23.470465 32.227048 7.795203 -0.000089 -0.000175 0.000198 df C 11.890043 29.325524 6.215819 -0.000107 0.000007 0.000075 df C 22.295477 21.956737 2.841954 0.000154 -0.000095 -0.000207 df C 30.117938 29.287626 8.035063 0.000135 0.000063 0.000169 df C 31.230566 27.655193 18.656258 -0.000162 0.000064 -0.000032 df C 22.524258 21.425770 23.736553 0.000055 0.000155 0.000160 df C 32.859727 20.619304 18.892056 0.000002 -0.000020 -0.000050 df C 27.799184 9.730880 20.159376 0.000176 -0.000357 -0.000156 df C 28.141000 8.293972 7.709075 0.000051 0.000219 0.000080 df C 31.556033 19.788893 6.492658 -0.000183 -0.000029 0.000088 df C 19.962567 14.580691 2.782545 -0.000198 -0.000031 -0.000025 df C 22.225324 4.047918 7.798442 0.000071 -0.000153 -0.000007 df C 20.387964 3.695798 18.439723 0.000011 0.000091 0.000069 df C 19.245880 14.321808 23.663181 -0.000064 0.000099 0.000107 df H 4.291968 14.657216 6.364174 -0.000054 0.000015 -0.000027 df H 6.266978 17.425597 6.400489 0.000001 -0.000038 -0.000015 df H 3.537169 17.237450 8.422155 -0.000005 -0.000049 0.000020 df H 13.101518 7.076528 8.176675 -0.000049 -0.000040 0.000013 df H 15.191213 6.744160 5.537003 -0.000025 -0.000036 -0.000046 df H 11.839660 7.032330 5.020583 -0.000092 -0.000018 0.000084 df H 5.628509 14.349616 21.358688 0.000016 0.000067 0.000083 df H 5.953545 15.453277 18.157982 0.000016 0.000027 0.000022 df H 6.004135 17.671517 20.712656 -0.000014 0.000011 0.000012 df H 14.237287 4.241058 17.875301 0.000087 0.000077 0.000002 df H 11.797165 5.361875 19.938531 0.000012 -0.000080 -0.000089 df H 14.851616 6.861244 19.948966 -0.000008 0.000033 -0.000000 df H 4.824981 25.087084 20.556427 -0.000134 -0.000071 -0.000005 df H 3.127264 24.995084 17.619506 -0.000051 -0.000018 0.000011 df H 5.883496 26.948820 17.920180 0.000000 -0.000034 -0.000004 df H 3.913431 21.437110 8.476955 0.000053 -0.000068 -0.000123 df H 4.240679 23.517886 5.819621 0.000034 -0.000082 0.000004 df H 3.006894 24.691044 8.757545 0.000015 -0.000125 0.000113 df H 13.325356 20.630317 1.207427 -0.000012 0.000016 0.000025 df H 16.239142 19.119843 2.064135 -0.000004 0.000002 0.000017 df H 15.340594 22.045561 3.546919 -0.000027 -0.000003 0.000000 df H 16.627037 20.566684 24.474744 0.000000 0.000011 0.000017 df H 14.079164 18.977697 22.885658 0.000101 -0.000001 -0.000034 df H 13.415171 21.389762 25.184675 0.000021 0.000011 -0.000024 df H 10.367433 28.484926 19.805262 0.000012 0.000007 -0.000018 df H 8.481177 30.357895 17.683114 0.000011 -0.000000 -0.000019 df H 10.659055 31.872556 19.790494 -0.000035 0.000044 -0.000069 df H 22.306169 31.779329 18.016897 0.000015 -0.000049 0.000006 df H 24.214265 30.735517 20.607472 -0.000017 0.000021 0.000071 df H 21.546885 32.767519 21.180132 0.000035 -0.000030 0.000049 df H 22.554881 33.657984 6.605304 0.000008 0.000031 -0.000025 df H 24.007226 30.584206 6.650524 -0.000014 0.000014 -0.000035 df H 25.146154 33.051487 8.697293 -0.000007 0.000059 -0.000019 df H 10.268940 28.246865 5.505516 0.000032 0.000022 -0.000061 df H 12.194462 31.016004 5.054469 0.000022 0.000021 0.000024 df H 11.557345 29.857316 8.188873 0.000006 -0.000008 -0.000003 df H 23.403746 22.917219 1.376221 -0.000054 0.000011 -0.000005 df H 20.531177 21.238648 2.023074 -0.000014 -0.000051 0.000031 df H 23.397080 20.404972 3.657826 -0.000012 0.000006 0.000031 df H 30.260116 29.326620 5.966549 -0.000053 0.000003 -0.000027 df H 31.959252 29.731209 8.879827 0.000017 -0.000062 -0.000059 df H 28.699051 30.647624 8.671490 -0.000043 -0.000035 -0.000066 df H 32.079022 29.356392 17.826626 0.000040 -0.000005 -0.000030 df H 32.288125 25.982323 18.065726 0.000010 -0.000021 0.000014 df H 31.230365 27.802088 20.724918 0.000056 -0.000005 0.000018 df H 21.513103 19.826029 24.583258 0.000008 -0.000001 -0.000010 df H 21.181615 22.774972 22.922786 -0.000071 -0.000106 -0.000029 df H 23.686123 22.359537 25.177783 0.000000 -0.000003 -0.000048 df H 34.011428 22.090510 17.992173 -0.000025 0.000002 -0.000009 df H 34.061574 19.454708 20.117839 -0.000005 0.000027 0.000009 df H 31.331410 21.478855 19.997418 0.000006 0.000010 0.000011 df H 28.312454 9.401181 18.181179 -0.000022 0.000055 0.000033 df H 26.422802 8.305119 20.767670 0.000013 0.000042 0.000069 df H 29.485253 9.660090 21.364710 -0.000032 0.000032 0.000039 df H 27.968824 6.428709 8.600493 -0.000003 -0.000012 0.000018 df H 29.852336 8.346475 6.539145 -0.000008 0.000007 0.000001 df H 26.470061 8.688192 6.547386 -0.000007 -0.000067 0.000007 df H 31.492792 21.762191 5.861331 0.000040 0.000012 -0.000025 df H 32.881887 18.703920 5.323955 0.000040 -0.000001 -0.000025 df H 32.130563 19.721436 8.480340 0.000026 -0.000022 -0.000008 df H 20.306983 13.235935 1.241684 0.000037 0.000060 -0.000019 df H 20.172700 16.517204 2.076412 0.000007 0.000022 0.000006 df H 18.063080 14.301973 3.558104 0.000026 0.000005 0.000008 df H 22.066683 3.898232 5.736019 -0.000043 -0.000039 -0.000013 df H 21.722021 2.237897 8.676712 -0.000002 0.000019 0.000034 df H 24.151656 4.578130 8.324351 0.000013 0.000046 -0.000072 df H 20.510089 3.555905 20.505071 -0.000021 -0.000012 -0.000004 df H 21.446150 2.143767 17.561529 -0.000004 -0.000023 -0.000008 df H 18.412889 3.632715 17.838152 0.000031 -0.000051 -0.000086 df H 21.100642 14.755704 22.850974 0.000001 -0.000025 -0.000014 df H 19.439372 12.886337 25.146563 0.000025 -0.000008 -0.000038 df H 18.386000 16.034884 24.452725 0.000010 -0.000057 -0.000020 df binding energy -20.8667607Ha -567.81369eV -13094.352kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.3795040Ha Electrostatic = -1.7673635Ha Exchange-correlation = 7.3735183Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3993339Ha ===================== Total DFT-D energy = -18979.0491708Ha Total Energy Binding E Time Iter Ef -18979.049171Ha -20.8667607Ha 34.7m 14 Df binding energy extrapolated to T=0K -20.8667607 Ha -567.81369 eV Evaluating last optimization step: Predicted energy change = -0.124E-04 Ha Actual energy change = -0.206E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.935730 11.225547 9.383927 2 S 7.867284 12.314637 11.261953 3 Au 8.406491 9.785839 4.623271 4 S 6.885649 9.715701 2.732347 5 Au 9.530542 12.872188 7.026199 6 Au 11.347957 13.603742 9.016328 7 Au 7.594959 12.939861 5.013110 8 Au 7.688996 8.147222 6.981022 9 Au 6.148131 9.397583 8.948614 10 Au 8.682515 6.443393 5.020941 11 Au 12.308358 11.856010 7.094279 12 Au 14.732385 10.846155 7.767255 13 Au 11.807465 14.400890 6.301693 14 Au 13.766355 10.644471 5.071744 15 Au 7.206082 11.062513 7.007564 16 S 5.274609 8.180181 10.840371 17 S 15.021646 9.759907 3.202421 18 Au 12.745413 8.946258 7.041417 19 Au 11.555711 10.193919 9.419324 20 S 13.039919 10.650115 11.274112 21 Au 10.645070 11.497924 4.672268 22 S 11.330852 12.856448 2.781737 23 Au 12.433855 6.979171 8.995236 24 S 11.251859 16.584647 5.462547 25 S 10.740487 15.041810 10.860292 26 Au 10.458043 7.065013 7.051274 27 S 13.927933 6.798212 10.887004 28 Au 12.906575 6.212385 6.276792 29 S 15.076412 5.620545 5.427712 30 S 16.726011 9.845628 8.655940 31 Au 8.364788 5.472978 7.709642 32 S 6.502982 4.236913 8.597676 33 S 7.304787 5.850899 3.121362 34 S 7.776752 14.447086 3.130101 35 Au 9.340347 8.449445 9.384408 36 S 9.028042 6.934557 11.245488 37 Au 11.010924 8.708941 4.658847 38 S 11.857543 7.464917 2.755640 39 Au 6.887462 13.666589 7.701112 40 Au 5.249179 9.371624 6.216988 41 S 3.653723 7.781923 5.351373 42 S 6.743908 15.913108 8.544123 43 Au 5.873615 6.214680 9.700262 44 Au 5.481038 6.787276 4.261953 45 Au 8.748557 15.480579 9.692861 46 Au 9.483939 15.529666 4.328601 47 Au 15.326293 8.312359 9.757344 48 Au 15.064316 7.698624 4.330450 49 Au 11.212604 5.458387 3.800066 50 S 10.537110 3.387872 4.695147 51 Au 11.046343 3.718705 6.967912 52 Au 10.278125 5.267532 10.153380 53 S 11.592823 3.528326 9.249014 54 Au 13.369826 13.342855 3.848181 55 S 15.497345 13.787273 4.756704 56 Au 14.939950 13.998797 7.032794 57 Au 13.879855 12.569499 10.203270 58 S 14.779676 14.557249 9.310633 59 Au 5.462619 11.260198 3.790795 60 S 3.988970 12.864411 4.692012 61 Au 4.071496 12.280164 6.970235 62 Au 5.791400 12.139478 10.167489 63 S 3.639385 11.870095 9.248222 64 Au 9.986744 9.978249 7.023574 65 C 2.689354 8.555751 3.992898 66 C 7.109950 4.032189 3.284510 67 C 3.453934 8.336349 10.649480 68 C 7.103159 3.132896 9.937048 69 C 2.646581 13.319500 9.785414 70 C 2.298906 12.366000 4.172778 71 C 7.753793 10.720611 1.459083 72 C 7.788314 10.992879 12.538524 73 C 5.461361 15.975649 9.857017 74 C 11.795384 16.522950 10.589383 75 C 12.420035 17.053819 4.125044 76 C 6.291940 15.518399 3.289270 77 C 11.798258 11.619005 1.503897 78 C 15.937726 15.498344 4.251972 79 C 16.526504 14.634498 9.872467 80 C 11.919324 11.338029 12.560843 81 C 17.388618 10.911266 9.997245 82 C 14.710695 5.149360 10.667882 83 C 14.891576 4.388981 4.079467 84 C 16.698734 10.471831 3.435767 85 C 10.563736 7.715770 1.472460 86 C 11.761135 2.142066 4.126758 87 C 10.788846 1.955732 9.757881 88 C 10.184481 7.578775 12.522016 89 H 2.271212 7.756265 3.367776 90 H 3.316342 9.221229 3.386993 91 H 1.871789 9.121666 4.456813 92 H 6.933025 3.744737 4.326910 93 H 8.038844 3.568856 2.930056 94 H 6.265278 3.721349 2.656778 95 H 2.978479 7.593490 11.302531 96 H 3.150480 8.177522 9.608790 97 H 3.177252 9.351364 10.960665 98 H 7.534048 2.244271 9.459202 99 H 6.242791 2.837382 10.551016 100 H 7.859137 3.630814 10.556538 101 H 2.553270 13.275513 10.877993 102 H 1.654877 13.226829 9.323841 103 H 3.113412 14.260702 9.482951 104 H 2.070898 11.344030 4.485811 105 H 2.244071 12.445129 3.079611 106 H 1.591180 13.065938 4.634293 107 H 7.051475 10.917094 0.638943 108 H 8.593384 10.117785 1.092293 109 H 8.117893 11.666009 1.876949 110 H 8.798649 10.883421 12.951477 111 H 7.450373 10.042565 12.110569 112 H 7.099003 11.318975 13.327156 113 H 5.486209 15.073574 10.480493 114 H 4.488045 16.064706 9.357501 115 H 5.640529 16.866230 10.472678 116 H 11.803916 16.816897 9.534131 117 H 12.813637 16.264535 10.905005 118 H 11.402120 17.339825 11.208043 119 H 11.935529 17.811038 3.495377 120 H 12.704077 16.184465 3.519306 121 H 13.306772 17.490094 4.602409 122 H 5.434089 14.947597 2.913393 123 H 6.453032 16.412962 2.674710 124 H 6.115884 15.799811 4.333365 125 H 12.384729 12.127270 0.728265 126 H 10.864631 11.239008 1.070565 127 H 12.381201 10.797846 1.935638 128 H 16.012964 15.518979 3.157362 129 H 16.912108 15.733078 4.699002 130 H 15.186884 16.218024 4.588755 131 H 16.975487 15.534734 9.433444 132 H 17.086140 13.749253 9.559971 133 H 16.526398 14.712232 10.967154 134 H 11.384244 10.491483 13.008900 135 H 11.208828 12.051996 12.130216 136 H 12.534157 11.832158 13.323509 137 H 17.998072 11.689794 9.521048 138 H 18.024609 10.294988 10.645902 139 H 16.579868 11.366120 10.582178 140 H 14.982306 4.974891 9.621065 141 H 13.982345 4.394880 10.989778 142 H 15.602924 5.111899 11.305718 143 H 14.800464 3.401926 4.551185 144 H 15.797176 4.416764 3.460367 145 H 14.007353 4.597593 3.464727 146 H 16.665268 11.516056 3.101683 147 H 17.400345 9.897688 2.817316 148 H 17.002762 10.436135 4.487602 149 H 10.745993 7.004155 0.657071 150 H 10.674933 8.740528 1.098790 151 H 9.558570 7.568278 1.882868 152 H 11.677186 2.062855 3.035371 153 H 11.494798 1.184244 4.591518 154 H 12.780506 2.422642 4.405057 155 H 10.853472 1.881704 10.850816 156 H 11.348814 1.134432 9.293161 157 H 9.743681 1.922350 9.439544 158 H 11.165979 7.808382 12.092215 159 H 10.286873 6.819156 13.306988 160 H 9.729452 8.485295 12.939825 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.123E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.099696 Norm of Displacement of Cartesian Coordinates: 0.066759 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 81 -18979.0491708 -0.0000206 0.000230 0.011314 Step 81 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.205503E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.230165E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.113141E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.649735Ha -20.4673248Ha 1.51E-02 34.7m 1 Ef -18978.642406Ha -20.4599957Ha 1.18E-02 34.7m 2 Ef -18978.650528Ha -20.4681177Ha 2.43E-03 34.8m 3 Ef -18978.649900Ha -20.4674902Ha 1.17E-03 34.8m 4 Ef -18978.649813Ha -20.4674025Ha 8.20E-04 34.8m 5 Ef -18978.649777Ha -20.4673668Ha 5.60E-04 34.8m 6 Ef -18978.649776Ha -20.4673660Ha 9.01E-05 34.8m 7 Ef -18978.649796Ha -20.4673862Ha 3.83E-05 34.9m 8 Ef -18978.649800Ha -20.4673902Ha 1.78E-05 34.9m 9 Ef -18978.649802Ha -20.4673915Ha 1.08E-05 34.9m 10 Ef -18978.649803Ha -20.4673928Ha 5.39E-06 34.9m 11 Ef -18978.649804Ha -20.4673939Ha 2.05E-06 34.9m 12 Ef -18978.649804Ha -20.4673944Ha 8.99E-07 35.0m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16624Ha -4.524eV Energy of Lowest Unoccupied Molecular Orbital: -0.11469Ha -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 16.886576 21.214942 17.733902 -0.000669 -0.001189 0.000356 df S 14.868438 23.272183 21.285680 0.000402 0.000194 -0.000506 df Au 15.885247 18.492253 8.738289 0.000251 0.000713 -0.000274 df S 13.013313 18.361589 5.162922 -0.000629 -0.000726 0.000176 df Au 18.009558 24.325490 13.278744 -0.000089 0.000149 -0.000042 df Au 21.442627 25.705365 17.039913 0.001541 0.002764 0.000848 df Au 14.352893 24.454131 9.473734 -0.002287 0.001604 -0.000886 df Au 14.526630 15.394798 13.192804 0.000001 -0.000211 0.000142 df Au 11.616033 17.760467 16.909361 -0.003742 -0.000297 0.000914 df Au 16.411379 12.177786 9.488229 -0.000945 -0.002708 -0.001055 df Au 23.256766 22.403243 13.408953 0.000206 -0.000119 -0.000168 df Au 27.838242 20.496509 14.679334 -0.002794 -0.001138 0.001424 df Au 22.311806 27.211192 11.908410 -0.002150 -0.003010 -0.000896 df Au 26.011160 20.116113 9.586305 0.002870 0.001107 -0.001200 df Au 13.616427 20.907581 13.243210 0.000280 -0.000045 0.000055 df S 9.965998 15.457634 20.484806 -0.000382 -0.000364 0.000299 df S 28.382621 18.445773 6.051253 0.000130 -0.000031 -0.000105 df Au 24.084511 16.905604 13.307252 0.000024 0.000221 0.000247 df Au 21.836447 19.257259 17.801397 -0.000349 0.000735 0.000160 df S 24.640860 20.125953 21.305576 0.000716 -0.000525 -0.000402 df Au 20.114557 21.728809 8.830768 0.000751 -0.000624 -0.000249 df S 21.410902 24.294125 5.256452 -0.000482 0.000313 0.000307 df Au 23.495698 13.188579 16.999154 0.002014 -0.002782 0.000554 df S 21.264954 31.338404 10.323377 0.000344 0.000151 -0.000272 df S 20.295390 28.422169 20.526163 -0.000046 0.000155 0.000020 df Au 19.761594 13.352435 13.327490 -0.000106 0.000423 -0.000053 df S 26.320597 12.845225 20.572150 0.000049 0.000170 0.000259 df Au 24.386897 11.739272 11.861484 -0.002011 0.003007 -0.000815 df S 28.486518 10.620955 10.254521 -0.000194 -0.000351 -0.000248 df S 31.607729 18.606223 16.357712 0.000255 0.000190 -0.000020 df Au 15.808267 10.342376 14.568700 0.000610 0.002339 0.001138 df S 12.290913 8.005866 16.245700 -0.000084 -0.000104 0.000215 df S 13.809188 11.059569 5.896443 -0.000136 0.000061 0.000105 df S 14.698701 27.300686 5.914951 -0.000170 -0.000106 -0.000251 df Au 17.643894 15.967494 17.735970 0.000538 0.000329 0.000462 df S 17.060266 13.103747 21.253030 -0.000192 -0.000235 -0.000399 df Au 20.808212 16.458519 8.804007 -0.001119 -0.000269 -0.000432 df S 22.406528 14.105491 5.207641 0.001149 -0.000150 0.000357 df Au 13.014508 25.828662 14.552568 0.001808 -0.001401 0.001264 df Au 9.919255 17.713698 11.745962 0.004087 0.000502 -0.001393 df S 6.905347 14.709584 10.106009 -0.000053 -0.000063 0.000004 df S 12.743751 30.071865 16.148483 0.000122 0.000122 -0.000026 df Au 11.099951 11.743225 18.330237 0.000660 0.000464 -0.000349 df Au 10.358822 12.828128 8.048110 0.000104 -0.000107 -0.000080 df Au 16.530722 29.252918 18.319726 0.000084 -0.000305 0.000024 df Au 17.922617 29.346591 8.181487 0.000233 -0.000263 0.000274 df Au 28.962870 15.708340 18.439460 -0.000464 0.000128 -0.000074 df Au 28.465908 14.547452 8.178078 0.000111 0.000017 -0.000090 df Au 21.189151 10.312823 7.179893 -0.000883 0.000376 0.000023 df S 19.914019 6.400395 8.874686 0.000290 -0.000090 0.000095 df Au 20.878293 7.027069 13.169412 0.000235 -0.000068 -0.000027 df Au 19.422366 9.954408 19.189705 -0.000088 0.000122 0.000081 df S 21.907607 6.667403 17.481513 -0.000201 -0.000008 -0.000136 df Au 25.263391 25.214017 7.271886 -0.000121 0.000342 -0.000138 df S 29.283646 26.052997 8.992382 0.000206 -0.000207 0.000203 df Au 28.227782 26.457484 13.293355 -0.000091 0.000030 0.000029 df Au 26.226926 23.753396 19.281504 -0.000932 0.000435 0.000173 df S 27.926798 27.511984 17.598239 0.000612 -0.000265 -0.000151 df Au 10.324561 21.280439 7.162806 0.000885 0.000634 0.000021 df S 7.540652 24.313441 8.867042 -0.000407 -0.000454 0.000110 df Au 7.695634 23.211034 13.172115 -0.000008 0.000087 0.000026 df Au 10.948227 22.940950 19.214284 -0.000247 0.000838 0.000361 df S 6.881457 22.432842 17.475763 0.000212 -0.000406 -0.000324 df Au 18.870188 18.856532 13.274055 0.000188 -0.000188 0.000308 df C 5.084967 16.170892 7.537381 0.000194 -0.000006 -0.000017 df C 13.438925 7.622832 6.205748 0.000160 0.000311 0.000022 df C 6.525701 15.751216 20.122251 0.000107 -0.000055 -0.000089 df C 13.424065 5.920423 18.777211 -0.000102 -0.000094 0.000014 df C 5.003549 25.169782 18.493520 0.000238 0.000075 0.000027 df C 4.347060 23.373632 7.885308 -0.000133 0.000279 0.000004 df C 14.655144 20.261306 2.758867 0.000109 -0.000035 -0.000011 df C 14.718753 20.772228 23.695676 -0.000093 0.000066 0.000039 df C 10.320888 30.191617 18.630183 -0.000023 0.000079 0.000006 df C 22.286788 31.222176 20.015693 -0.000075 0.000057 -0.000172 df C 23.470716 32.224531 7.793948 -0.000052 -0.000171 0.000195 df C 11.893160 29.325588 6.211666 -0.000061 -0.000086 0.000029 df C 22.291416 21.952543 2.844380 0.000074 -0.000121 -0.000127 df C 30.116674 29.286103 8.037281 0.000267 0.000057 0.000310 df C 31.227343 27.655748 18.661180 -0.000202 0.000063 0.000047 df C 22.523844 21.426134 23.736363 0.000232 0.000144 0.000068 df C 32.860745 20.618710 18.893040 0.000012 -0.000005 -0.000067 df C 27.801214 9.730853 20.155075 0.000167 -0.000258 -0.000098 df C 28.136214 8.294584 7.706588 0.000057 0.000297 0.000200 df C 31.552553 19.788148 6.492837 -0.000263 -0.000142 0.000107 df C 19.965809 14.576924 2.778639 -0.000112 0.000020 -0.000049 df C 22.225376 4.046762 7.797986 0.000020 0.000009 -0.000073 df C 20.389072 3.695000 18.441982 0.000046 0.000061 0.000076 df C 19.248011 14.323204 23.662519 -0.000032 0.000144 0.000047 df H 4.290880 14.658939 6.360187 -0.000080 0.000004 0.000023 df H 6.271182 17.424388 6.389174 -0.000005 -0.000006 -0.000021 df H 3.541923 17.245234 8.411849 -0.000051 -0.000005 -0.000002 df H 13.101915 7.080576 8.175404 -0.000066 -0.000046 0.000014 df H 15.194577 6.745906 5.538289 -0.000018 -0.000050 -0.000056 df H 11.843869 7.035457 5.017900 -0.000093 -0.000035 0.000075 df H 5.626800 14.347883 21.356633 -0.000002 0.000063 0.000074 df H 5.952917 15.449373 18.155689 -0.000002 -0.000001 0.000028 df H 6.001866 17.669450 20.709089 -0.000010 0.000008 0.000026 df H 14.240842 4.241583 17.875609 0.000136 0.000080 0.000013 df H 11.797958 5.361629 19.937022 0.000015 -0.000049 -0.000042 df H 14.851059 6.862224 19.949296 -0.000014 0.000033 0.000033 df H 4.830759 25.087831 20.558456 -0.000160 -0.000078 -0.000022 df H 3.128356 24.990895 17.624466 -0.000038 -0.000008 -0.000010 df H 5.881293 26.949407 17.918170 -0.000033 -0.000020 -0.000054 df H 3.915958 21.441092 8.472936 0.000039 -0.000101 -0.000135 df H 4.242981 23.526976 5.819766 0.000035 -0.000085 -0.000002 df H 3.009416 24.694540 8.759869 0.000003 -0.000127 0.000108 df H 13.329413 20.632899 1.207728 -0.000005 0.000039 -0.000007 df H 16.242531 19.122775 2.066327 -0.000001 -0.000003 -0.000003 df H 15.341980 22.048180 3.548911 -0.000039 0.000024 -0.000013 df H 16.627494 20.565141 24.477394 0.000014 0.000000 0.000026 df H 14.080963 18.976702 22.885524 0.000090 -0.000020 -0.000015 df H 13.414640 21.386613 25.185563 -0.000014 -0.000003 -0.000021 df H 10.366895 28.486278 19.807622 0.000009 -0.000003 -0.000000 df H 8.480923 30.361397 17.687835 -0.000004 -0.000059 0.000000 df H 10.662500 31.873074 19.794885 0.000018 0.000020 -0.000026 df H 22.301574 31.780158 18.022243 0.000015 -0.000030 0.000010 df H 24.211762 30.734462 20.610442 -0.000005 0.000022 0.000079 df H 21.543894 32.764402 21.186951 0.000045 -0.000017 0.000059 df H 22.555124 33.657315 6.606288 0.000012 0.000033 -0.000026 df H 24.003953 30.581998 6.647161 -0.000047 0.000021 -0.000058 df H 25.148328 33.046446 8.694648 -0.000012 0.000060 -0.000020 df H 10.271948 28.246586 5.502149 0.000027 0.000024 -0.000050 df H 12.198251 31.015047 5.048908 0.000018 0.000057 0.000042 df H 11.559751 29.860241 8.183868 0.000016 0.000029 -0.000003 df H 23.397781 22.911171 1.375936 -0.000042 0.000015 -0.000005 df H 20.526225 21.233302 2.028585 -0.000007 -0.000038 0.000037 df H 23.394491 20.402025 3.660524 0.000001 0.000018 0.000007 df H 30.250413 29.326349 5.968196 -0.000150 0.000052 -0.000052 df H 31.961336 29.727055 8.875888 0.000007 -0.000089 -0.000078 df H 28.700712 30.647570 8.677451 -0.000085 -0.000011 -0.000145 df H 32.077098 29.356945 17.832812 0.000053 -0.000020 -0.000062 df H 32.284986 25.983071 18.070014 0.000042 -0.000010 -0.000001 df H 31.225347 27.801165 20.729823 0.000017 -0.000016 -0.000010 df H 21.518909 19.825477 24.589228 -0.000026 -0.000015 -0.000003 df H 21.174884 22.768625 22.921694 -0.000125 -0.000112 -0.000025 df H 23.684501 22.367311 25.173762 -0.000015 0.000014 -0.000042 df H 34.013705 22.089602 17.994209 -0.000008 -0.000000 0.000003 df H 34.061562 19.452746 20.118562 -0.000009 0.000020 0.000006 df H 31.332633 21.478324 19.998613 -0.000001 -0.000005 0.000015 df H 28.312962 9.402185 18.176237 -0.000031 0.000029 0.000020 df H 26.426230 8.303660 20.763155 0.000015 0.000034 0.000039 df H 29.488476 9.659818 21.358678 -0.000028 0.000019 0.000023 df H 27.961175 6.428387 8.595624 0.000010 -0.000060 -0.000039 df H 29.848386 8.345398 6.537732 -0.000001 -0.000012 0.000000 df H 26.466536 8.691469 6.543754 -0.000029 -0.000046 -0.000015 df H 31.491422 21.762887 5.865232 0.000072 0.000058 -0.000031 df H 32.877153 18.704598 5.321439 0.000036 0.000020 -0.000034 df H 32.128263 19.716702 8.480042 0.000034 -0.000020 -0.000011 df H 20.308927 13.225601 1.243267 0.000028 0.000044 0.000003 df H 20.181161 16.510271 2.065539 0.000017 0.000001 -0.000005 df H 18.064648 14.304657 3.552626 -0.000001 -0.000023 0.000011 df H 22.071323 3.903597 5.734848 -0.000055 -0.000039 0.000005 df H 21.717012 2.234500 8.669004 0.000010 -0.000010 0.000024 df H 24.151349 4.570937 8.331145 -0.000000 0.000005 -0.000017 df H 20.511288 3.554404 20.507271 -0.000027 -0.000009 -0.000005 df H 21.447764 2.143888 17.562979 -0.000006 0.000006 -0.000010 df H 18.413934 3.631635 17.840518 0.000017 -0.000048 -0.000083 df H 21.104867 14.748503 22.850460 0.000021 -0.000050 0.000007 df H 19.436604 12.891637 25.150597 0.000039 -0.000031 -0.000014 df H 18.392540 16.041291 24.446089 -0.000003 -0.000044 0.000001 df binding energy -20.8667819Ha -567.81427eV -13094.365kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.3850928Ha Electrostatic = -1.7618305Ha Exchange-correlation = 7.3736067Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3993875Ha ===================== Total DFT-D energy = -18979.0491920Ha Total Energy Binding E Time Iter Ef -18979.049192Ha -20.8667819Ha 35.1m 14 Df binding energy extrapolated to T=0K -20.8667819 Ha -567.81427 eV Evaluating last optimization step: Predicted energy change = -0.123E-04 Ha Actual energy change = -0.212E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.935991 11.226464 9.384377 2 S 7.868039 12.315109 11.263897 3 Au 8.406110 9.785679 4.624103 4 S 6.886349 9.716535 2.732100 5 Au 9.530248 12.872495 7.026809 6 Au 11.346950 13.602693 9.017133 7 Au 7.595224 12.940569 5.013284 8 Au 7.687162 8.146576 6.981331 9 Au 6.146940 9.398435 8.948049 10 Au 8.684528 6.444207 5.020955 11 Au 12.306950 11.855285 7.095712 12 Au 14.731363 10.846285 7.767969 13 Au 11.806899 14.399542 6.301659 14 Au 13.764513 10.644988 5.072854 15 Au 7.205503 11.063816 7.008005 16 S 5.273779 8.179827 10.840092 17 S 15.019436 9.761083 3.202185 18 Au 12.744974 8.946060 7.041894 19 Au 11.555350 10.190503 9.420094 20 S 13.039382 10.650196 11.274426 21 Au 10.644165 11.498391 4.673041 22 S 11.330161 12.855897 2.781595 23 Au 12.433388 6.979095 8.995565 24 S 11.252929 16.583569 5.462896 25 S 10.739858 15.040364 10.861978 26 Au 10.457385 7.065804 7.052604 27 S 13.928260 6.797400 10.886313 28 Au 12.904990 6.212155 6.276827 29 S 15.074416 5.620367 5.426459 30 S 16.726090 9.845989 8.656128 31 Au 8.365375 5.472950 7.709424 32 S 6.504071 4.236522 8.596854 33 S 7.307508 5.852472 3.120264 34 S 7.778218 14.446901 3.130057 35 Au 9.336747 8.449634 9.385471 36 S 9.027904 6.934204 11.246619 37 Au 11.011231 8.709473 4.658880 38 S 11.857024 7.464305 2.755765 39 Au 6.886981 13.667939 7.700887 40 Au 5.249044 9.373686 6.215695 41 S 3.654152 7.783977 5.347870 42 S 6.743702 15.913345 8.545409 43 Au 5.873841 6.214247 9.699944 44 Au 5.481652 6.788353 4.258876 45 Au 8.747681 15.479978 9.694382 46 Au 9.484240 15.529547 4.329456 47 Au 15.326491 8.312495 9.757742 48 Au 15.063510 7.698180 4.327652 49 Au 11.212816 5.457311 3.799436 50 S 10.538045 3.386943 4.696282 51 Au 11.048317 3.718565 6.968953 52 Au 10.277874 5.267646 10.154755 53 S 11.593006 3.528238 9.250818 54 Au 13.368811 13.342683 3.848116 55 S 15.496238 13.786653 4.758564 56 Au 14.937499 14.000698 7.034540 57 Au 13.878692 12.569756 10.203333 58 S 14.778225 14.558715 9.312587 59 Au 5.463523 11.261123 3.790394 60 S 3.990341 12.866119 4.692237 61 Au 4.072354 12.282750 6.970383 62 Au 5.793552 12.139828 10.167761 63 S 3.641510 11.870949 9.247775 64 Au 9.985674 9.978447 7.024328 65 C 2.690849 8.557267 3.988610 66 C 7.111573 4.033829 3.283941 67 C 3.453253 8.335185 10.648237 68 C 7.103709 3.132953 9.936472 69 C 2.647764 13.319275 9.786349 70 C 2.300365 12.368793 4.172725 71 C 7.755168 10.721821 1.459930 72 C 7.788829 10.992189 12.539212 73 C 5.461578 15.976716 9.858668 74 C 11.793660 16.522064 10.591849 75 C 12.420168 17.052488 4.124379 76 C 6.293589 15.518433 3.287072 77 C 11.796110 11.616785 1.505181 78 C 15.937058 15.497538 4.253146 79 C 16.524798 14.634791 9.875071 80 C 11.919105 11.338222 12.560742 81 C 17.389157 10.910952 9.997766 82 C 14.711769 5.149346 10.665607 83 C 14.889043 4.389305 4.078151 84 C 16.696892 10.471437 3.435861 85 C 10.565451 7.713776 1.470392 86 C 11.761162 2.141454 4.126516 87 C 10.789432 1.955310 9.759077 88 C 10.185609 7.579513 12.521666 89 H 2.270636 7.757176 3.365666 90 H 3.318567 9.220589 3.381005 91 H 1.874305 9.125785 4.451359 92 H 6.933235 3.746880 4.326237 93 H 8.040624 3.569780 2.930736 94 H 6.267505 3.723003 2.655358 95 H 2.977574 7.592573 11.301443 96 H 3.150148 8.175456 9.607577 97 H 3.176050 9.350270 10.958778 98 H 7.535929 2.244549 9.459365 99 H 6.243211 2.837252 10.550218 100 H 7.858842 3.631332 10.556713 101 H 2.556328 13.275908 10.879066 102 H 1.655455 13.224612 9.326466 103 H 3.112246 14.261012 9.481887 104 H 2.072236 11.346137 4.483684 105 H 2.245289 12.449940 3.079688 106 H 1.592514 13.067788 4.635523 107 H 7.053622 10.918460 0.639102 108 H 8.595177 10.119337 1.093453 109 H 8.118626 11.667395 1.878003 110 H 8.798891 10.882604 12.952879 111 H 7.451324 10.042038 12.110498 112 H 7.098722 11.317308 13.327626 113 H 5.485924 15.074289 10.481742 114 H 4.487911 16.066560 9.359999 115 H 5.642352 16.866505 10.475002 116 H 11.801485 16.817335 9.536961 117 H 12.812313 16.263977 10.906576 118 H 11.400537 17.338175 11.211652 119 H 11.935658 17.810684 3.495897 120 H 12.702345 16.183296 3.517526 121 H 13.307922 17.487426 4.601009 122 H 5.435681 14.947450 2.911612 123 H 6.455036 16.412456 2.671767 124 H 6.117157 15.801359 4.330716 125 H 12.381573 12.124070 0.728114 126 H 10.862011 11.236179 1.073481 127 H 12.379832 10.796287 1.937066 128 H 16.007829 15.518836 3.158233 129 H 16.913211 15.730880 4.696918 130 H 15.187762 16.217996 4.591909 131 H 16.974469 15.535026 9.436718 132 H 17.084479 13.749649 9.562239 133 H 16.523742 14.711743 10.969750 134 H 11.387316 10.491191 13.012059 135 H 11.205266 12.048638 12.129638 136 H 12.533298 11.836271 13.321381 137 H 17.999278 11.689314 9.522125 138 H 18.024602 10.293950 10.646285 139 H 16.580515 11.365840 10.582810 140 H 14.982574 4.975422 9.618450 141 H 13.984159 4.394108 10.987388 142 H 15.604630 5.111756 11.302526 143 H 14.796417 3.401756 4.548608 144 H 15.795086 4.416195 3.459619 145 H 14.005488 4.599327 3.462805 146 H 16.664543 11.516424 3.103747 147 H 17.397840 9.898047 2.815984 148 H 17.001545 10.433629 4.487445 149 H 10.747021 6.998687 0.657909 150 H 10.679411 8.736859 1.093036 151 H 9.559400 7.569698 1.879968 152 H 11.679641 2.065694 3.034751 153 H 11.492148 1.182447 4.587439 154 H 12.780343 2.418836 4.408652 155 H 10.854106 1.880910 10.851981 156 H 11.349668 1.134497 9.293928 157 H 9.744234 1.921779 9.440795 158 H 11.168215 7.804572 12.091943 159 H 10.285408 6.821961 13.309123 160 H 9.732913 8.488686 12.936313 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.130E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.105407 Norm of Displacement of Cartesian Coordinates: 0.070561 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 82 -18979.0491920 -0.0000212 0.000236 0.009262 Step 82 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.212061E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.236128E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.926203E-02 | 0.944863E-02 | au | Yes | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.649746Ha -20.4673364Ha 1.51E-02 35.1m 1 Ef -18978.642397Ha -20.4599872Ha 1.18E-02 35.2m 2 Ef -18978.650525Ha -20.4681147Ha 2.43E-03 35.2m 3 Ef -18978.649894Ha -20.4674835Ha 1.17E-03 35.2m 4 Ef -18978.649806Ha -20.4673962Ha 8.20E-04 35.2m 5 Ef -18978.649770Ha -20.4673601Ha 5.60E-04 35.2m 6 Ef -18978.649769Ha -20.4673591Ha 9.01E-05 35.3m 7 Ef -18978.649789Ha -20.4673793Ha 3.82E-05 35.3m 8 Ef -18978.649793Ha -20.4673833Ha 1.77E-05 35.3m 9 Ef -18978.649795Ha -20.4673846Ha 1.08E-05 35.3m 10 Ef -18978.649796Ha -20.4673860Ha 5.14E-06 35.3m 11 Ef -18978.649797Ha -20.4673870Ha 2.01E-06 35.4m 12 Ef -18978.649798Ha -20.4673875Ha 8.95E-07 35.4m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16621Ha -4.523eV 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 16.888709 21.215956 17.735150 -0.000665 -0.001182 0.000283 df S 14.869849 23.273147 21.288862 0.000283 0.000275 -0.000413 df Au 15.885355 18.491579 8.739677 0.000256 0.000723 -0.000297 df S 13.015846 18.362707 5.161858 -0.000571 -0.000698 0.000112 df Au 18.009609 24.325123 13.280069 0.000025 0.000156 -0.000024 df Au 21.440855 25.703509 17.041835 0.001541 0.002677 0.000792 df Au 14.353289 24.454996 9.474234 -0.002295 0.001610 -0.000912 df Au 14.523473 15.393477 13.193491 -0.000084 -0.000213 0.000214 df Au 11.613882 17.761869 16.908518 -0.003744 -0.000246 0.000865 df Au 16.415108 12.178912 9.488222 -0.000849 -0.002739 -0.001059 df Au 23.254746 22.401893 13.412171 0.000195 -0.000072 -0.000194 df Au 27.837627 20.497902 14.680045 -0.002892 -0.001076 0.001342 df Au 22.310236 27.208264 11.907812 -0.002226 -0.003060 -0.000916 df Au 26.008761 20.117282 9.588920 0.002808 0.001139 -0.001097 df Au 13.616008 20.909716 13.244310 0.000241 -0.000014 0.000039 df S 9.962946 15.456306 20.482897 -0.000405 -0.000310 0.000388 df S 28.379564 18.448603 6.051770 0.000132 0.000051 -0.000115 df Au 24.084884 16.904563 13.308200 0.000055 0.000218 0.000261 df Au 21.836995 19.249152 17.803143 -0.000299 0.000676 0.000136 df S 24.640733 20.122920 21.307405 0.000654 -0.000502 -0.000279 df Au 20.113660 21.729417 8.832350 0.000738 -0.000637 -0.000243 df S 21.410089 24.293256 5.256305 -0.000391 0.000283 0.000236 df Au 23.495409 13.188139 17.000604 0.002028 -0.002787 0.000607 df S 21.265916 31.336273 10.323731 0.000298 0.000068 -0.000252 df S 20.294458 28.419794 20.529279 0.000081 0.000187 0.000085 df Au 19.761210 13.352012 13.329836 -0.000139 0.000291 -0.000033 df S 26.323167 12.844180 20.570101 0.000063 0.000069 0.000167 df Au 24.385246 11.739252 11.861208 -0.002078 0.003027 -0.000812 df S 28.485227 10.621539 10.253875 -0.000184 -0.000388 -0.000175 df S 31.609199 18.606859 16.357481 0.000318 0.000108 0.000007 df Au 15.809864 10.341099 14.568406 0.000672 0.002355 0.001128 df S 12.291256 8.004568 16.242428 -0.000054 -0.000206 0.000210 df S 13.814263 11.062963 5.894076 0.000031 0.000103 -0.000002 df S 14.701042 27.300717 5.915511 -0.000108 -0.000045 -0.000133 df Au 17.637709 15.966790 17.737257 0.000499 0.000310 0.000494 df S 17.057996 13.102909 21.255359 -0.000228 -0.000291 -0.000408 df Au 20.809463 16.459230 8.803582 -0.001059 -0.000232 -0.000455 df S 22.406212 14.104144 5.207021 0.001024 -0.000138 0.000301 df Au 13.014308 25.831296 14.551979 0.001791 -0.001344 0.001263 df Au 9.918933 17.717777 11.744795 0.004133 0.000585 -0.001345 df S 6.905887 14.713666 10.101151 -0.000171 -0.000030 -0.000003 df S 12.744400 30.072937 16.149549 0.000188 0.000014 -0.000017 df Au 11.098753 11.741740 18.327930 0.000656 0.000429 -0.000331 df Au 10.359502 12.831373 8.042250 0.000021 -0.000111 -0.000096 df Au 16.530086 29.252628 18.320838 -0.000055 -0.000249 -0.000059 df Au 17.921834 29.346556 8.183502 0.000138 -0.000303 0.000257 df Au 28.965017 15.709069 18.439595 -0.000438 0.000133 -0.000032 df Au 28.465382 14.547727 8.174825 0.000159 0.000020 -0.000180 df Au 21.190236 10.310792 7.178626 -0.000830 0.000379 -0.000050 df S 19.915351 6.399571 8.878153 0.000321 -0.000276 0.000063 df Au 20.883001 7.028071 13.172687 0.000282 -0.000004 -0.000034 df Au 19.421722 9.954668 19.193452 -0.000118 0.000189 0.000142 df S 21.909412 6.668194 17.486535 -0.000187 -0.000078 -0.000057 df Au 25.262296 25.213182 7.270720 -0.000200 0.000357 -0.000206 df S 29.281653 26.052190 8.994797 0.000304 -0.000302 0.000146 df Au 28.223195 26.461617 13.295911 -0.000151 0.000099 0.000078 df Au 26.225352 23.751066 19.282552 -0.000891 0.000426 0.000170 df S 27.922328 27.512804 17.602157 0.000611 -0.000205 -0.000090 df Au 10.326656 21.281232 7.161523 0.000932 0.000577 -0.000033 df S 7.544152 24.316053 8.867056 -0.000502 -0.000442 0.000118 df Au 7.695042 23.216404 13.172858 -0.000045 0.000125 0.000058 df Au 10.952638 22.941007 19.213412 -0.000101 0.000813 0.000371 df S 6.884415 22.434252 17.475953 0.000199 -0.000414 -0.000361 df Au 18.868972 18.856104 13.275359 0.000194 -0.000081 0.000316 df C 5.084723 16.175034 7.533573 0.000212 -0.000083 -0.000014 df C 13.442889 7.625604 6.202826 0.000055 0.000185 0.000061 df C 6.522980 15.748531 20.116120 0.000140 -0.000004 -0.000060 df C 13.421558 5.919628 18.774784 -0.000105 -0.000025 -0.000141 df C 5.005449 25.168643 18.499199 0.000172 0.000050 0.000096 df C 4.350498 23.380492 7.883927 0.000026 0.000209 0.000053 df C 14.658963 20.262969 2.760035 0.000040 -0.000078 0.000107 df C 14.718925 20.771171 23.696652 0.000010 0.000069 -0.000023 df C 10.322906 30.193516 18.632593 -0.000040 0.000196 -0.000074 df C 22.284669 31.220230 20.020492 -0.000140 -0.000047 -0.000112 df C 23.470192 32.222233 7.792205 0.000003 -0.000093 0.000111 df C 11.895355 29.325313 6.207623 0.000024 -0.000138 -0.000029 df C 22.286555 21.949392 2.846172 -0.000036 -0.000101 0.000005 df C 30.115206 29.284152 8.035773 0.000287 0.000026 0.000301 df C 31.222481 27.656484 18.666594 -0.000157 0.000032 0.000109 df C 22.523384 21.423131 23.736778 0.000307 0.000053 -0.000066 df C 32.863426 20.617739 18.893720 0.000001 0.000016 -0.000051 df C 27.805159 9.732045 20.149564 0.000103 -0.000049 0.000008 df C 28.134205 8.294232 7.706726 0.000048 0.000265 0.000244 df C 31.549823 19.790450 6.491994 -0.000232 -0.000195 0.000072 df C 19.969379 14.573431 2.774625 0.000026 0.000085 -0.000055 df C 22.223068 4.045494 7.797663 -0.000054 0.000191 -0.000117 df C 20.391790 3.695391 18.446883 0.000066 0.000009 0.000047 df C 19.246817 14.324502 23.663079 0.000033 0.000113 -0.000025 df H 4.286580 14.662396 6.360106 -0.000076 -0.000013 0.000074 df H 6.271207 17.425504 6.382179 -0.000009 0.000027 -0.000017 df H 3.544425 17.253513 8.408035 -0.000071 0.000048 -0.000022 df H 13.102832 7.083839 8.172027 -0.000037 -0.000032 0.000013 df H 15.200093 6.749087 5.538855 -0.000008 -0.000042 -0.000051 df H 11.850516 7.038089 5.011574 -0.000058 -0.000036 0.000042 df H 5.622733 14.344773 21.349094 -0.000020 0.000039 0.000040 df H 5.952640 15.445562 18.148959 -0.000022 -0.000037 0.000026 df H 5.997639 17.666710 20.701762 0.000000 0.000006 0.000021 df H 14.242608 4.241883 17.874849 0.000164 0.000071 0.000022 df H 11.793732 5.358818 19.931445 -0.000011 -0.000038 -0.000004 df H 14.844619 6.862267 19.951067 -0.000045 0.000024 0.000090 df H 4.837140 25.085360 20.564378 -0.000128 -0.000076 -0.000028 df H 3.129232 24.988124 17.632812 -0.000010 0.000002 -0.000050 df H 5.880001 26.949623 17.923006 -0.000054 -0.000002 -0.000066 df H 3.915704 21.448540 8.470907 0.000019 -0.000103 -0.000114 df H 4.246977 23.535487 5.818410 0.000009 -0.000026 -0.000009 df H 3.014046 24.703427 8.757514 -0.000024 -0.000094 0.000077 df H 13.335190 20.633431 1.206870 0.000007 0.000038 -0.000039 df H 16.247818 19.125360 2.069165 0.000007 -0.000006 -0.000016 df H 15.343949 22.050581 3.550085 -0.000032 0.000040 -0.000020 df H 16.626828 20.563931 24.480409 0.000014 0.000007 0.000038 df H 14.081557 18.976050 22.885161 0.000049 -0.000033 0.000009 df H 13.412833 21.383957 25.185655 -0.000059 -0.000022 -0.000017 df H 10.368792 28.487646 19.809418 0.000008 -0.000007 0.000027 df H 8.482009 30.364370 17.692283 -0.000019 -0.000103 0.000022 df H 10.667088 31.873542 19.798551 0.000056 -0.000018 0.000016 df H 22.298055 31.780785 18.027698 0.000014 0.000004 0.000007 df H 24.210444 30.732631 20.612899 0.000011 0.000016 0.000052 df H 21.542162 32.761457 21.193387 0.000032 0.000007 0.000037 df H 22.554877 33.657388 6.607341 0.000011 0.000023 -0.000012 df H 23.999479 30.579890 6.643320 -0.000065 0.000021 -0.000059 df H 25.150088 33.040250 8.692029 -0.000006 0.000030 -0.000013 df H 10.274069 28.244678 5.500671 0.000010 0.000021 -0.000022 df H 12.199956 31.012729 5.041777 0.000006 0.000075 0.000046 df H 11.561597 29.863905 8.178736 0.000014 0.000046 -0.000000 df H 23.391803 22.906034 1.375505 -0.000023 0.000011 -0.000008 df H 20.520201 21.230507 2.032754 -0.000001 -0.000020 0.000035 df H 23.390276 20.399005 3.661670 0.000022 0.000029 -0.000022 df H 30.244331 29.323230 5.966413 -0.000192 0.000077 -0.000054 df H 31.961742 29.724425 8.870670 0.000004 -0.000086 -0.000067 df H 28.701493 30.647425 8.677369 -0.000090 0.000019 -0.000160 df H 32.072360 29.357954 17.838944 0.000042 -0.000028 -0.000081 df H 32.280873 25.984154 18.075797 0.000053 0.000005 -0.000009 df H 31.217897 27.801646 20.735141 -0.000034 -0.000014 -0.000038 df H 21.524332 19.821915 24.595825 -0.000028 -0.000020 0.000028 df H 21.169380 22.760020 22.921082 -0.000136 -0.000085 -0.000008 df H 23.682741 22.371514 25.170619 -0.000026 0.000047 -0.000033 df H 34.016824 22.088962 17.995879 0.000014 0.000003 0.000009 df H 34.064171 19.450272 20.117968 -0.000003 0.000002 0.000002 df H 31.335696 21.476614 20.000335 -0.000001 -0.000018 0.000013 df H 28.314697 9.404144 18.169888 -0.000033 -0.000012 -0.000001 df H 26.432258 8.302875 20.757790 0.000012 0.000015 -0.000005 df H 29.494447 9.660751 21.350289 -0.000008 0.000003 -0.000008 df H 27.956820 6.427967 8.595176 0.000027 -0.000088 -0.000076 df H 29.847015 8.343243 6.538672 0.000005 -0.000022 -0.000004 df H 26.465518 8.693204 6.543063 -0.000040 -0.000009 -0.000022 df H 31.488050 21.766190 5.867433 0.000069 0.000079 -0.000017 df H 32.873248 18.708713 5.317788 0.000013 0.000039 -0.000031 df H 32.127258 19.716382 8.478608 0.000030 -0.000015 -0.000008 df H 20.311533 13.216949 1.243564 0.000011 0.000014 0.000014 df H 20.188366 16.504369 2.056276 0.000007 -0.000021 -0.000001 df H 18.066757 14.305928 3.546964 -0.000029 -0.000045 0.000008 df H 22.070083 3.906908 5.734177 -0.000076 -0.000042 0.000011 df H 21.711083 2.231867 8.663980 0.000018 -0.000033 0.000020 df H 24.149639 4.564124 8.334052 -0.000006 -0.000038 0.000024 df H 20.515656 3.554737 20.512074 -0.000029 0.000007 -0.000007 df H 21.450164 2.144775 17.566833 0.000006 0.000033 -0.000001 df H 18.416012 3.632365 17.847409 0.000003 -0.000029 -0.000052 df H 21.106679 14.739748 22.852662 0.000026 -0.000051 0.000030 df H 19.427857 12.898100 25.157322 0.000027 -0.000031 0.000011 df H 18.396288 16.048887 24.438457 -0.000015 -0.000016 0.000028 df binding energy -20.8668035Ha -567.81485eV -13094.378kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.3810434Ha Electrostatic = -1.7655701Ha Exchange-correlation = 7.3733037Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3994160Ha ===================== Total DFT-D energy = -18979.0492135Ha Total Energy Binding E Time Iter Ef -18979.049214Ha -20.8668035Ha 35.5m 14 Df binding energy extrapolated to T=0K -20.8668035 Ha -567.81485 eV Evaluating last optimization step: Predicted energy change = -0.130E-04 Ha Actual energy change = -0.215E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.937120 11.227000 9.385037 2 S 7.868785 12.315619 11.265580 3 Au 8.406168 9.785322 4.624838 4 S 6.887689 9.717126 2.731537 5 Au 9.530274 12.872301 7.027510 6 Au 11.346012 13.601711 9.018151 7 Au 7.595433 12.941026 5.013549 8 Au 7.685491 8.145877 6.981695 9 Au 6.145802 9.399176 8.947602 10 Au 8.686501 6.444803 5.020951 11 Au 12.305882 11.854571 7.097415 12 Au 14.731038 10.847023 7.768345 13 Au 11.806068 14.397993 6.301343 14 Au 13.763244 10.645607 5.074238 15 Au 7.205281 11.064945 7.008587 16 S 5.272164 8.179125 10.839083 17 S 15.017819 9.762580 3.202459 18 Au 12.745172 8.945509 7.042396 19 Au 11.555640 10.186212 9.421018 20 S 13.039315 10.648591 11.275393 21 Au 10.643691 11.498712 4.673878 22 S 11.329731 12.855437 2.781517 23 Au 12.433235 6.978862 8.996332 24 S 11.253438 16.582441 5.463083 25 S 10.739365 15.039107 10.863627 26 Au 10.457182 7.065580 7.053845 27 S 13.929620 6.796847 10.885229 28 Au 12.904116 6.212145 6.276681 29 S 15.073733 5.620676 5.426117 30 S 16.726868 9.846326 8.656006 31 Au 8.366220 5.472274 7.709268 32 S 6.504252 4.235835 8.595123 33 S 7.310193 5.854268 3.119011 34 S 7.779456 14.446918 3.130354 35 Au 9.333473 8.449261 9.386152 36 S 9.026703 6.933761 11.247852 37 Au 11.011894 8.709850 4.658655 38 S 11.856857 7.463591 2.755437 39 Au 6.886875 13.669333 7.700576 40 Au 5.248873 9.375844 6.215078 41 S 3.654438 7.786137 5.345299 42 S 6.744046 15.913913 8.545974 43 Au 5.873207 6.213461 9.698723 44 Au 5.482012 6.790070 4.255775 45 Au 8.747345 15.479824 9.694970 46 Au 9.483826 15.529528 4.330523 47 Au 15.327627 8.312881 9.757814 48 Au 15.063231 7.698326 4.325931 49 Au 11.213390 5.456236 3.798765 50 S 10.538750 3.386507 4.698116 51 Au 11.050808 3.719095 6.970686 52 Au 10.277533 5.267783 10.156738 53 S 11.593962 3.528657 9.253476 54 Au 13.368231 13.342241 3.847499 55 S 15.495184 13.786225 4.759842 56 Au 14.935072 14.002885 7.035893 57 Au 13.877858 12.568523 10.203887 58 S 14.775860 14.559149 9.314660 59 Au 5.464631 11.261543 3.789715 60 S 3.992193 12.867501 4.692244 61 Au 4.072041 12.285592 6.970776 62 Au 5.795886 12.139858 10.167300 63 S 3.643075 11.871695 9.247876 64 Au 9.985030 9.978221 7.025017 65 C 2.690719 8.559459 3.986595 66 C 7.113671 4.035296 3.282394 67 C 3.451812 8.333764 10.644992 68 C 7.102383 3.132532 9.935188 69 C 2.648769 13.318673 9.789355 70 C 2.302184 12.372424 4.171994 71 C 7.757189 10.722701 1.460548 72 C 7.788920 10.991631 12.539728 73 C 5.462647 15.977721 9.859944 74 C 11.792539 16.521034 10.594388 75 C 12.419891 17.051271 4.123457 76 C 6.294751 15.518287 3.284932 77 C 11.793537 11.615118 1.506129 78 C 15.936281 15.496506 4.252348 79 C 16.522226 14.635181 9.877936 80 C 11.918861 11.336633 12.560962 81 C 17.390576 10.910438 9.998126 82 C 14.713856 5.149976 10.662690 83 C 14.887980 4.389118 4.078224 84 C 16.695448 10.472655 3.435416 85 C 10.567340 7.711927 1.468268 86 C 11.759941 2.140783 4.126346 87 C 10.790871 1.955517 9.761670 88 C 10.184977 7.580200 12.521962 89 H 2.268360 7.759006 3.365623 90 H 3.318580 9.221180 3.377303 91 H 1.875629 9.130166 4.449341 92 H 6.933720 3.748606 4.324450 93 H 8.043543 3.571463 2.931036 94 H 6.271023 3.724396 2.652011 95 H 2.975422 7.590927 11.297454 96 H 3.150001 8.173439 9.604016 97 H 3.173814 9.348820 10.954901 98 H 7.536864 2.244708 9.458963 99 H 6.240974 2.835764 10.547266 100 H 7.855434 3.631355 10.557650 101 H 2.559704 13.274601 10.882200 102 H 1.655918 13.223146 9.330883 103 H 3.111563 14.261126 9.484447 104 H 2.072102 11.350079 4.482611 105 H 2.247404 12.454444 3.078970 106 H 1.594965 13.072491 4.634277 107 H 7.056679 10.918742 0.638648 108 H 8.597975 10.120705 1.094955 109 H 8.119668 11.668665 1.878624 110 H 8.798539 10.881964 12.954475 111 H 7.451639 10.041693 12.110306 112 H 7.097766 11.315903 13.327675 113 H 5.486929 15.075013 10.482693 114 H 4.488486 16.068133 9.362353 115 H 5.644780 16.866752 10.476942 116 H 11.799622 16.817667 9.539847 117 H 12.811615 16.263008 10.907877 118 H 11.399621 17.336616 11.215057 119 H 11.935527 17.810723 3.496454 120 H 12.699977 16.182181 3.515494 121 H 13.308853 17.484148 4.599624 122 H 5.436803 14.946440 2.910830 123 H 6.455939 16.411229 2.667993 124 H 6.118133 15.803298 4.328001 125 H 12.378409 12.121351 0.727886 126 H 10.858823 11.234701 1.075687 127 H 12.377601 10.794689 1.937672 128 H 16.004611 15.517185 3.157290 129 H 16.913426 15.729488 4.694156 130 H 15.188176 16.217919 4.591866 131 H 16.971962 15.535560 9.439963 132 H 17.082303 13.750222 9.565300 133 H 16.519800 14.711997 10.972564 134 H 11.390186 10.489305 13.015550 135 H 11.202353 12.044084 12.129314 136 H 12.532367 11.838495 13.319718 137 H 18.000928 11.688975 9.523009 138 H 18.025983 10.292641 10.645970 139 H 16.582136 11.364935 10.583722 140 H 14.983493 4.976459 9.615091 141 H 13.987348 4.393692 10.984550 142 H 15.607789 5.112249 11.298087 143 H 14.794112 3.401534 4.548371 144 H 15.794360 4.415054 3.460116 145 H 14.004949 4.600245 3.462440 146 H 16.662758 11.518171 3.104912 147 H 17.395774 9.900225 2.814052 148 H 17.001013 10.433460 4.486686 149 H 10.748400 6.994108 0.658066 150 H 10.683223 8.733736 1.088135 151 H 9.560516 7.570371 1.876972 152 H 11.678985 2.067447 3.034396 153 H 11.489010 1.181053 4.584781 154 H 12.779439 2.415230 4.410191 155 H 10.856418 1.881086 10.854522 156 H 11.350938 1.134966 9.295968 157 H 9.745334 1.922165 9.444442 158 H 11.169173 7.799938 12.093108 159 H 10.280779 6.825380 13.312681 160 H 9.734896 8.492705 12.932274 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.142E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.111429 Norm of Displacement of Cartesian Coordinates: 0.077907 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 83 -18979.0492135 -0.0000215 0.000331 0.013602 Step 83 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.215405E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.330963E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.136023E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.649740Ha -20.4673296Ha 1.51E-02 35.6m 1 Ef -18978.642390Ha -20.4599798Ha 1.18E-02 35.6m 2 Ef -18978.650527Ha -20.4681173Ha 2.43E-03 35.6m 3 Ef -18978.649890Ha -20.4674801Ha 1.17E-03 35.6m 4 Ef -18978.649802Ha -20.4673920Ha 8.22E-04 35.6m 5 Ef -18978.649765Ha -20.4673549Ha 5.58E-04 35.7m 6 Ef -18978.649763Ha -20.4673533Ha 9.02E-05 35.7m 7 Ef -18978.649784Ha -20.4673735Ha 3.81E-05 35.7m 8 Ef -18978.649788Ha -20.4673775Ha 1.77E-05 35.7m 9 Ef -18978.649789Ha -20.4673788Ha 1.08E-05 35.7m 10 Ef -18978.649790Ha -20.4673801Ha 5.47E-06 35.8m 11 Ef -18978.649791Ha -20.4673812Ha 2.04E-06 35.8m 12 Ef -18978.649792Ha -20.4673817Ha 8.99E-07 35.8m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16621Ha -4.523eV Energy of Lowest Unoccupied Molecular Orbital: -0.11475Ha -3.122eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.890900 21.215576 17.736135 -0.000641 -0.001176 0.000205 df S 14.870416 23.271497 21.291776 0.000210 0.000331 -0.000298 df Au 15.886484 18.490927 8.739493 0.000301 0.000728 -0.000328 df S 13.018952 18.365377 5.159490 -0.000496 -0.000653 0.000017 df Au 18.009969 24.323668 13.281589 0.000131 0.000157 0.000009 df Au 21.439424 25.701956 17.043766 0.001553 0.002601 0.000760 df Au 14.353724 24.455997 9.474620 -0.002313 0.001599 -0.000928 df Au 14.520323 15.392373 13.193090 -0.000197 -0.000185 0.000276 df Au 11.611107 17.762806 16.906458 -0.003760 -0.000231 0.000803 df Au 16.417941 12.179417 9.487703 -0.000765 -0.002748 -0.001074 df Au 23.253039 22.400400 13.415437 0.000192 -0.000015 -0.000207 df Au 27.837679 20.499227 14.679955 -0.002974 -0.000991 0.001246 df Au 22.308217 27.205564 11.907394 -0.002286 -0.003114 -0.000928 df Au 26.007123 20.117965 9.591570 0.002770 0.001108 -0.001003 df Au 13.615737 20.911614 13.244802 0.000202 0.000009 0.000026 df S 9.959871 15.456528 20.480604 -0.000370 -0.000246 0.000450 df S 28.377124 18.451664 6.052340 0.000136 0.000103 -0.000104 df Au 24.085362 16.902663 13.308540 0.000098 0.000172 0.000264 df Au 21.837277 19.239409 17.805026 -0.000271 0.000605 0.000145 df S 24.639652 20.119210 21.309741 0.000632 -0.000475 -0.000154 df Au 20.113214 21.729773 8.832813 0.000690 -0.000679 -0.000237 df S 21.411397 24.292736 5.255829 -0.000250 0.000220 0.000136 df Au 23.495237 13.186717 17.001436 0.002049 -0.002809 0.000663 df S 21.265363 31.334353 10.323486 0.000208 0.000009 -0.000232 df S 20.294567 28.417245 20.532889 0.000187 0.000207 0.000153 df Au 19.760407 13.350116 13.331745 -0.000183 0.000117 0.000015 df S 26.325381 12.843174 20.567834 0.000100 -0.000059 0.000064 df Au 24.383937 11.738845 11.860902 -0.002126 0.003056 -0.000807 df S 28.484471 10.622704 10.253224 -0.000148 -0.000362 -0.000105 df S 31.610620 18.607572 16.358727 0.000355 -0.000006 0.000056 df Au 15.810710 10.338800 14.567891 0.000769 0.002355 0.001099 df S 12.291150 8.002826 16.242280 -0.000065 -0.000325 0.000228 df S 13.820222 11.066105 5.889671 0.000193 0.000124 -0.000113 df S 14.702879 27.300749 5.915449 -0.000013 0.000060 -0.000011 df Au 17.631433 15.965075 17.738264 0.000471 0.000321 0.000544 df S 17.057522 13.100639 21.257616 -0.000259 -0.000320 -0.000365 df Au 20.811029 16.460115 8.801591 -0.001019 -0.000166 -0.000536 df S 22.405422 14.101944 5.205259 0.000893 -0.000138 0.000220 df Au 13.014736 25.833917 14.551097 0.001778 -0.001285 0.001251 df Au 9.918122 17.721840 11.744017 0.004177 0.000657 -0.001273 df S 6.907450 14.717358 10.095240 -0.000273 0.000005 -0.000024 df S 12.745535 30.073732 16.151774 0.000242 -0.000058 -0.000005 df Au 11.097023 11.740896 18.326662 0.000626 0.000393 -0.000315 df Au 10.361443 12.835767 8.034517 -0.000054 -0.000058 -0.000080 df Au 16.530711 29.252377 18.322014 -0.000183 -0.000188 -0.000159 df Au 17.919978 29.346584 8.184739 0.000026 -0.000365 0.000229 df Au 28.967058 15.709547 18.439626 -0.000388 0.000154 -0.000015 df Au 28.463779 14.549109 8.173259 0.000130 0.000036 -0.000199 df Au 21.191813 10.308564 7.178201 -0.000788 0.000378 -0.000082 df S 19.918198 6.397952 8.881148 0.000355 -0.000429 0.000009 df Au 20.888450 7.028729 13.175597 0.000331 0.000061 -0.000052 df Au 19.423273 9.953473 19.196664 -0.000106 0.000206 0.000174 df S 21.912488 6.667103 17.491042 -0.000156 -0.000112 0.000036 df Au 25.262240 25.214918 7.269908 -0.000258 0.000430 -0.000254 df S 29.280621 26.054806 8.995551 0.000356 -0.000385 0.000065 df Au 28.220575 26.466803 13.297173 -0.000180 0.000159 0.000107 df Au 26.222881 23.747101 19.282267 -0.000875 0.000414 0.000129 df S 27.918437 27.511692 17.605663 0.000550 -0.000165 -0.000005 df Au 10.328829 21.281976 7.161183 0.000969 0.000543 -0.000041 df S 7.546184 24.317269 8.867243 -0.000575 -0.000419 0.000057 df Au 7.692169 23.221621 13.174658 -0.000086 0.000156 0.000079 df Au 10.955230 22.941625 19.212635 -0.000001 0.000820 0.000384 df S 6.884581 22.437376 17.478075 0.000168 -0.000450 -0.000336 df Au 18.867941 18.855137 13.275830 0.000177 0.000051 0.000319 df C 5.083161 16.180718 7.531363 0.000135 -0.000117 -0.000001 df C 13.448499 7.627617 6.196269 -0.000088 -0.000045 0.000073 df C 6.519980 15.747091 20.109275 0.000126 0.000057 -0.000002 df C 13.419589 5.920833 18.777261 -0.000091 0.000038 -0.000259 df C 5.007608 25.171586 18.506223 0.000009 -0.000013 0.000131 df C 4.352534 23.384586 7.883322 0.000175 0.000038 0.000088 df C 14.662341 20.267224 2.760020 -0.000039 -0.000092 0.000187 df C 14.715611 20.767074 23.696712 0.000104 0.000039 -0.000068 df C 10.325621 30.192363 18.636540 -0.000059 0.000233 -0.000154 df C 22.285146 31.217194 20.025664 -0.000155 -0.000142 0.000000 df C 23.469203 32.220131 7.790452 0.000058 0.000032 -0.000033 df C 11.895886 29.323673 6.202135 0.000111 -0.000122 -0.000079 df C 22.286024 21.948345 2.846984 -0.000146 -0.000038 0.000136 df C 30.113266 29.286014 8.032898 0.000186 -0.000009 0.000154 df C 31.218598 27.654525 18.671433 -0.000040 -0.000008 0.000115 df C 22.520383 21.420138 23.736363 0.000261 -0.000050 -0.000198 df C 32.864449 20.616697 18.896927 0.000004 0.000034 -0.000015 df C 27.808436 9.733299 20.145124 -0.000009 0.000202 0.000113 df C 28.132449 8.292242 7.708239 0.000016 0.000104 0.000199 df C 31.547471 19.795090 6.489420 -0.000100 -0.000154 -0.000002 df C 19.970689 14.568955 2.771371 0.000162 0.000120 -0.000033 df C 22.223861 4.043653 7.799150 -0.000120 0.000290 -0.000108 df C 20.392376 3.695065 18.450005 0.000074 -0.000049 -0.000003 df C 19.247678 14.325509 23.662485 0.000086 0.000041 -0.000086 df H 4.280906 14.668542 6.360221 -0.000050 -0.000027 0.000106 df H 6.269075 17.429502 6.377445 -0.000006 0.000041 -0.000008 df H 3.546359 17.261931 8.408496 -0.000051 0.000089 -0.000030 df H 13.105235 7.085785 8.164779 0.000022 -0.000000 0.000013 df H 15.208082 6.752911 5.536340 -0.000001 -0.000012 -0.000031 df H 11.859718 7.040148 5.000477 0.000000 -0.000016 0.000002 df H 5.618543 14.342387 21.340318 -0.000028 0.000004 -0.000002 df H 5.952836 15.443187 18.141255 -0.000032 -0.000066 0.000014 df H 5.992805 17.665141 20.693592 0.000013 0.000007 -0.000000 df H 14.238074 4.240085 17.880414 0.000151 0.000042 0.000026 df H 11.791371 5.364326 19.935603 -0.000013 -0.000013 0.000036 df H 14.843563 6.863582 19.952374 -0.000068 0.000028 0.000118 df H 4.848510 25.090512 20.572136 -0.000060 -0.000043 -0.000031 df H 3.128644 24.989877 17.646415 0.000035 0.000023 -0.000082 df H 5.879782 26.952375 17.925588 -0.000034 0.000014 -0.000050 df H 3.913670 21.454421 8.472877 0.000002 -0.000084 -0.000068 df H 4.249532 23.538894 5.817672 -0.000034 0.000076 -0.000012 df H 3.017690 24.711407 8.753754 -0.000046 -0.000046 0.000029 df H 13.339371 20.637936 1.206234 0.000018 0.000018 -0.000050 df H 16.251679 19.130282 2.068984 0.000007 -0.000009 -0.000027 df H 15.347003 22.054555 3.551002 -0.000015 0.000038 -0.000019 df H 16.622449 20.557757 24.482468 0.000005 0.000025 0.000042 df H 14.076730 18.973318 22.883364 -0.000009 -0.000026 0.000027 df H 13.408204 21.379384 25.184908 -0.000096 -0.000034 -0.000015 df H 10.369751 28.483697 19.809426 0.000015 -0.000003 0.000055 df H 8.484226 30.368495 17.698217 -0.000020 -0.000120 0.000033 df H 10.673332 31.868540 19.806956 0.000074 -0.000042 0.000068 df H 22.296849 31.780182 18.033459 0.000009 0.000037 -0.000001 df H 24.211654 30.728595 20.614917 0.000024 0.000006 0.000001 df H 21.543843 32.757905 21.200019 0.000006 0.000032 -0.000006 df H 22.554300 33.656811 6.607339 0.000008 0.000007 0.000010 df H 23.996162 30.577495 6.640901 -0.000054 0.000008 -0.000038 df H 25.150546 33.034895 8.690313 0.000000 -0.000022 -0.000001 df H 10.275311 28.239849 5.498230 -0.000012 0.000010 0.000010 df H 12.199112 31.008306 5.032077 -0.000004 0.000057 0.000036 df H 11.561161 29.866523 8.171935 -0.000003 0.000035 0.000006 df H 23.390848 22.904097 1.375311 -0.000005 0.000005 -0.000017 df H 20.519274 21.229723 2.034316 0.000008 0.000000 0.000028 df H 23.390311 20.397882 3.661666 0.000048 0.000034 -0.000042 df H 30.238057 29.324327 5.963399 -0.000170 0.000070 -0.000034 df H 31.961751 29.726217 8.863789 -0.000001 -0.000044 -0.000047 df H 28.702448 30.650557 8.678231 -0.000037 0.000036 -0.000085 df H 32.068194 29.357248 17.846227 0.000018 -0.000032 -0.000067 df H 32.277259 25.982932 18.079265 0.000036 0.000018 -0.000007 df H 31.212122 27.797719 20.740071 -0.000065 0.000008 -0.000045 df H 21.525152 19.818832 24.599794 0.000006 -0.000026 0.000069 df H 21.164087 22.753589 22.918819 -0.000107 -0.000039 -0.000002 df H 23.678194 22.373692 25.168255 -0.000027 0.000079 -0.000005 df H 34.020472 22.087024 18.000894 0.000026 0.000005 0.000014 df H 34.062709 19.447278 20.121780 0.000004 -0.000012 -0.000005 df H 31.336345 21.476511 20.002251 -0.000007 -0.000022 0.000007 df H 28.316779 9.405633 18.164939 -0.000018 -0.000051 -0.000023 df H 26.437370 8.302287 20.753344 0.000004 -0.000012 -0.000044 df H 29.499371 9.661900 21.343579 0.000022 -0.000011 -0.000040 df H 27.951748 6.427544 8.599024 0.000038 -0.000071 -0.000074 df H 29.846247 8.337854 6.541491 0.000006 -0.000020 -0.000009 df H 26.465111 8.692901 6.543243 -0.000035 0.000032 -0.000021 df H 31.482839 21.770875 5.865670 0.000028 0.000058 0.000011 df H 32.869983 18.714355 5.313510 -0.000017 0.000044 -0.000018 df H 32.126599 19.720971 8.475535 0.000015 -0.000009 -0.000002 df H 20.307904 13.204686 1.246110 -0.000012 -0.000018 0.000018 df H 20.195394 16.496237 2.044921 -0.000009 -0.000035 0.000003 df H 18.067066 14.310392 3.544436 -0.000044 -0.000050 0.000007 df H 22.078012 3.913187 5.734677 -0.000071 -0.000023 0.000014 df H 21.704558 2.227806 8.656485 0.000020 -0.000039 -0.000002 df H 24.149690 4.555101 8.344752 -0.000026 -0.000060 0.000048 df H 20.518294 3.553256 20.515012 -0.000028 0.000025 -0.000009 df H 21.448151 2.143817 17.568068 0.000019 0.000041 0.000014 df H 18.415670 3.635422 17.853193 -0.000013 0.000002 -0.000009 df H 21.109907 14.731487 22.852750 0.000030 -0.000035 0.000034 df H 19.422137 12.904961 25.163329 0.000006 -0.000027 0.000033 df H 18.401824 16.056228 24.429167 -0.000022 0.000026 0.000045 df binding energy -20.8668271Ha -567.81550eV -13094.393kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.3747080Ha Electrostatic = -1.7712961Ha Exchange-correlation = 7.3727001Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3994454Ha ===================== Total DFT-D energy = -18979.0492372Ha Total Energy Binding E Time Iter Ef -18979.049237Ha -20.8668271Ha 35.9m 14 Df binding energy extrapolated to T=0K -20.8668271 Ha -567.81550 eV Evaluating last optimization step: Predicted energy change = -0.142E-04 Ha Actual energy change = -0.237E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.938280 11.226799 9.385558 2 S 7.869085 12.314746 11.267123 3 Au 8.406765 9.784977 4.624741 4 S 6.889333 9.718539 2.730284 5 Au 9.530465 12.871531 7.028314 6 Au 11.345254 13.600890 9.019172 7 Au 7.595664 12.941556 5.013753 8 Au 7.683824 8.145293 6.981483 9 Au 6.144333 9.399672 8.946512 10 Au 8.688000 6.445070 5.020676 11 Au 12.304978 11.853781 7.099144 12 Au 14.731065 10.847724 7.768297 13 Au 11.805000 14.396564 6.301122 14 Au 13.762377 10.645969 5.075640 15 Au 7.205138 11.065950 7.008847 16 S 5.270537 8.179242 10.837869 17 S 15.016527 9.764200 3.202761 18 Au 12.745425 8.944504 7.042576 19 Au 11.555789 10.181057 9.422014 20 S 13.038742 10.646628 11.276629 21 Au 10.643455 11.498901 4.674124 22 S 11.330423 12.855162 2.781265 23 Au 12.433144 6.978110 8.996772 24 S 11.253145 16.581426 5.462953 25 S 10.739423 15.037759 10.865537 26 Au 10.456757 7.064577 7.054855 27 S 13.930792 6.796315 10.884029 28 Au 12.903424 6.211929 6.276519 29 S 15.073333 5.621293 5.425773 30 S 16.727620 9.846703 8.656666 31 Au 8.366667 5.471057 7.708996 32 S 6.504197 4.234913 8.595045 33 S 7.313346 5.855931 3.116680 34 S 7.780428 14.446934 3.130321 35 Au 9.330153 8.448354 9.386685 36 S 9.026452 6.932560 11.249046 37 Au 11.012722 8.710318 4.657602 38 S 11.856439 7.462427 2.754505 39 Au 6.887102 13.670720 7.700109 40 Au 5.248444 9.377994 6.214666 41 S 3.655265 7.788091 5.342171 42 S 6.744647 15.914334 8.547151 43 Au 5.872292 6.213014 9.698052 44 Au 5.483040 6.792395 4.251683 45 Au 8.747675 15.479691 9.695592 46 Au 9.482844 15.529543 4.331178 47 Au 15.328707 8.313134 9.757830 48 Au 15.062383 7.699057 4.325102 49 Au 11.214224 5.455057 3.798540 50 S 10.540256 3.385650 4.699701 51 Au 11.053692 3.719443 6.972226 52 Au 10.278354 5.267151 10.158437 53 S 11.595589 3.528079 9.255861 54 Au 13.368201 13.343160 3.847070 55 S 15.494637 13.787610 4.760241 56 Au 14.933685 14.005629 7.036561 57 Au 13.876551 12.566425 10.203736 58 S 14.773800 14.558560 9.316516 59 Au 5.465781 11.261937 3.789535 60 S 3.993269 12.868145 4.692343 61 Au 4.070521 12.288353 6.971729 62 Au 5.797258 12.140185 10.166888 63 S 3.643163 11.873348 9.248999 64 Au 9.984484 9.977709 7.025267 65 C 2.689893 8.562467 3.985426 66 C 7.116639 4.036361 3.278924 67 C 3.450225 8.333002 10.641370 68 C 7.101341 3.133170 9.936499 69 C 2.649912 13.320230 9.793071 70 C 2.303262 12.374590 4.171675 71 C 7.758977 10.724953 1.460540 72 C 7.787166 10.989462 12.539760 73 C 5.464083 15.977110 9.862032 74 C 11.792791 16.519428 10.597125 75 C 12.419368 17.050159 4.122530 76 C 6.295032 15.517419 3.282029 77 C 11.793256 11.614564 1.506559 78 C 15.935254 15.497491 4.250826 79 C 16.520170 14.634145 9.880497 80 C 11.917274 11.335049 12.560742 81 C 17.391118 10.909886 9.999823 82 C 14.715591 5.150640 10.660341 83 C 14.887051 4.388066 4.079024 84 C 16.694203 10.475110 3.434053 85 C 10.568033 7.709559 1.466546 86 C 11.760361 2.139809 4.127133 87 C 10.791181 1.955344 9.763322 88 C 10.185433 7.580733 12.521648 89 H 2.265358 7.762258 3.365684 90 H 3.317451 9.223295 3.374798 91 H 1.876653 9.134620 4.449584 92 H 6.934992 3.749636 4.320615 93 H 8.047771 3.573487 2.929705 94 H 6.275892 3.725486 2.646139 95 H 2.973205 7.589665 11.292810 96 H 3.150105 8.172182 9.599939 97 H 3.171256 9.347990 10.950577 98 H 7.534464 2.243757 9.461908 99 H 6.239725 2.838679 10.549467 100 H 7.854875 3.632051 10.558342 101 H 2.565721 13.277327 10.886305 102 H 1.655607 13.224073 9.338081 103 H 3.111446 14.262583 9.485813 104 H 2.071025 11.353191 4.483653 105 H 2.248756 12.456246 3.078580 106 H 1.596893 13.076713 4.632287 107 H 7.058891 10.921125 0.638311 108 H 8.600018 10.123309 1.094859 109 H 8.121284 11.670768 1.879109 110 H 8.796221 10.878697 12.955564 111 H 7.449085 10.040248 12.109355 112 H 7.095316 11.313483 13.327279 113 H 5.487436 15.072923 10.482697 114 H 4.489659 16.070316 9.365493 115 H 5.648084 16.864105 10.481390 116 H 11.798984 16.817348 9.542895 117 H 12.812255 16.260872 10.908944 118 H 11.400511 17.334737 11.218567 119 H 11.935222 17.810417 3.496453 120 H 12.698222 16.180913 3.514213 121 H 13.309096 17.481313 4.598715 122 H 5.437460 14.943885 2.909538 123 H 6.455492 16.408889 2.662861 124 H 6.117903 15.804683 4.324402 125 H 12.377904 12.120326 0.727783 126 H 10.858332 11.234285 1.076513 127 H 12.377620 10.794094 1.937670 128 H 16.001291 15.517765 3.155695 129 H 16.913430 15.730437 4.690515 130 H 15.188681 16.219576 4.592322 131 H 16.969758 15.535186 9.443817 132 H 17.080390 13.749575 9.567135 133 H 16.516744 14.709920 10.975173 134 H 11.390620 10.487674 13.017650 135 H 11.199552 12.040681 12.128117 136 H 12.529961 11.839648 13.318467 137 H 18.002858 11.687950 9.525663 138 H 18.025209 10.291056 10.647988 139 H 16.582480 11.364880 10.584735 140 H 14.984594 4.977246 9.612472 141 H 13.990054 4.393381 10.982197 142 H 15.610395 5.112857 11.294536 143 H 14.791428 3.401310 4.550407 144 H 15.793954 4.412202 3.461608 145 H 14.004734 4.600085 3.462535 146 H 16.660001 11.520651 3.103979 147 H 17.394046 9.903210 2.811788 148 H 17.000664 10.435888 4.485060 149 H 10.746480 6.987619 0.659413 150 H 10.686942 8.729433 1.082126 151 H 9.560680 7.572733 1.875635 152 H 11.683181 2.070769 3.034660 153 H 11.485557 1.178904 4.580815 154 H 12.779465 2.410456 4.415853 155 H 10.857813 1.880302 10.856077 156 H 11.349872 1.134459 9.296621 157 H 9.745153 1.923782 9.447503 158 H 11.170882 7.795567 12.093155 159 H 10.277752 6.829012 13.315860 160 H 9.737826 8.496590 12.927359 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.146E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.119760 Norm of Displacement of Cartesian Coordinates: 0.085413 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 84 -18979.0492372 -0.0000237 0.000346 0.015942 Step 84 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.236847E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.346142E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.159423E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.649739Ha -20.4673294Ha 1.51E-02 36.0m 1 Ef -18978.642399Ha -20.4599890Ha 1.18E-02 36.0m 2 Ef -18978.650532Ha -20.4681216Ha 2.43E-03 36.0m 3 Ef -18978.649895Ha -20.4674849Ha 1.17E-03 36.0m 4 Ef -18978.649808Ha -20.4673975Ha 8.23E-04 36.1m 5 Ef -18978.649770Ha -20.4673602Ha 5.57E-04 36.1m 6 Ef -18978.649769Ha -20.4673587Ha 9.02E-05 36.1m 7 Ef -18978.649789Ha -20.4673790Ha 3.82E-05 36.1m 8 Ef -18978.649793Ha -20.4673831Ha 1.79E-05 36.1m 9 Ef -18978.649794Ha -20.4673844Ha 1.09E-05 36.2m 10 Ef -18978.649795Ha -20.4673854Ha 6.16E-06 36.2m 11 Ef -18978.649797Ha -20.4673866Ha 2.14E-06 36.2m 12 Ef -18978.649797Ha -20.4673871Ha 9.22E-07 36.2m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16619Ha -4.522eV Energy of Lowest Unoccupied Molecular Orbital: -0.11477Ha -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 16.895053 21.214350 17.737031 -0.000605 -0.001154 0.000118 df S 14.870722 23.269947 21.292745 0.000176 0.000383 -0.000182 df Au 15.887954 18.489323 8.739143 0.000361 0.000718 -0.000341 df S 13.021697 18.366774 5.157330 -0.000428 -0.000626 -0.000085 df Au 18.010636 24.320903 13.283166 0.000195 0.000125 0.000067 df Au 21.437656 25.701720 17.045772 0.001534 0.002578 0.000739 df Au 14.354280 24.455893 9.474855 -0.002344 0.001577 -0.000934 df Au 14.518520 15.390760 13.192740 -0.000285 -0.000145 0.000343 df Au 11.609578 17.762617 16.904933 -0.003782 -0.000246 0.000775 df Au 16.419973 12.179149 9.486926 -0.000708 -0.002753 -0.001100 df Au 23.251453 22.399432 13.418786 0.000195 0.000052 -0.000212 df Au 27.837968 20.501457 14.679908 -0.003034 -0.000885 0.001178 df Au 22.306708 27.203799 11.907502 -0.002300 -0.003158 -0.000933 df Au 26.006506 20.119430 9.593838 0.002786 0.001068 -0.000966 df Au 13.616200 20.912265 13.245428 0.000175 0.000007 0.000006 df S 9.956760 15.454925 20.476828 -0.000287 -0.000202 0.000437 df S 28.376308 18.453807 6.054464 0.000116 0.000092 -0.000066 df Au 24.087013 16.900549 13.307675 0.000145 0.000120 0.000262 df Au 21.839271 19.228396 17.806109 -0.000232 0.000547 0.000159 df S 24.639460 20.110989 21.312790 0.000641 -0.000490 -0.000074 df Au 20.113074 21.729605 8.832942 0.000639 -0.000712 -0.000220 df S 21.412897 24.292748 5.255802 -0.000136 0.000171 0.000090 df Au 23.496096 13.185311 17.001795 0.002095 -0.002820 0.000739 df S 21.264231 31.333126 10.323043 0.000112 -0.000002 -0.000234 df S 20.294668 28.416799 20.535468 0.000225 0.000217 0.000184 df Au 19.760928 13.346387 13.332372 -0.000221 -0.000063 0.000060 df S 26.329825 12.842310 20.563870 0.000154 -0.000153 -0.000059 df Au 24.384701 11.738560 11.859723 -0.002167 0.003091 -0.000830 df S 28.487113 10.624272 10.254532 -0.000078 -0.000286 -0.000065 df S 31.612883 18.608237 16.357330 0.000372 -0.000161 0.000116 df Au 15.811938 10.336086 14.567642 0.000895 0.002369 0.001084 df S 12.288795 8.000888 16.238845 -0.000157 -0.000412 0.000264 df S 13.824281 11.068771 5.885972 0.000284 0.000125 -0.000183 df S 14.704134 27.300703 5.915487 0.000101 0.000186 0.000081 df Au 17.626500 15.962196 17.737480 0.000434 0.000330 0.000535 df S 17.054012 13.099221 21.259407 -0.000264 -0.000305 -0.000263 df Au 20.812960 16.460688 8.799186 -0.001008 -0.000087 -0.000635 df S 22.405064 14.099776 5.202942 0.000807 -0.000149 0.000140 df Au 13.016050 25.835599 14.550319 0.001772 -0.001240 0.001261 df Au 9.917825 17.723937 11.744840 0.004203 0.000694 -0.001204 df S 6.909158 14.718694 10.093076 -0.000317 0.000003 -0.000046 df S 12.747144 30.074816 16.151915 0.000285 -0.000064 0.000013 df Au 11.094173 11.739004 18.322962 0.000599 0.000376 -0.000319 df Au 10.363403 12.839614 8.029799 -0.000098 0.000032 -0.000027 df Au 16.531971 29.253401 18.321382 -0.000276 -0.000158 -0.000255 df Au 17.918255 29.346583 8.185193 -0.000077 -0.000436 0.000196 df Au 28.970718 15.709846 18.436896 -0.000334 0.000199 -0.000030 df Au 28.463179 14.551464 8.175945 0.000045 0.000063 -0.000143 df Au 21.194049 10.306793 7.178415 -0.000746 0.000362 -0.000078 df S 19.920019 6.397929 8.885381 0.000324 -0.000482 -0.000039 df Au 20.894189 7.030298 13.179269 0.000406 0.000095 -0.000092 df Au 19.423022 9.953041 19.200014 -0.000101 0.000161 0.000161 df S 21.915345 6.667884 17.496380 -0.000131 -0.000117 0.000126 df Au 25.263194 25.215756 7.268370 -0.000248 0.000447 -0.000307 df S 29.279209 26.057788 8.996413 0.000334 -0.000401 0.000002 df Au 28.215273 26.470899 13.297767 -0.000195 0.000199 0.000117 df Au 26.221303 23.739598 19.284310 -0.000809 0.000397 0.000127 df S 27.911443 27.507598 17.609032 0.000454 -0.000158 0.000051 df Au 10.330250 21.281663 7.160678 0.000956 0.000545 -0.000045 df S 7.549367 24.318481 8.867189 -0.000607 -0.000394 -0.000022 df Au 7.688520 23.226818 13.176504 -0.000113 0.000178 0.000082 df Au 10.957056 22.939956 19.210398 0.000053 0.000793 0.000375 df S 6.883187 22.439597 17.480308 0.000120 -0.000468 -0.000260 df Au 18.867776 18.853054 13.275625 0.000123 0.000165 0.000307 df C 5.080583 16.186888 7.535093 -0.000002 -0.000096 0.000019 df C 13.453831 7.629024 6.188993 -0.000202 -0.000270 0.000053 df C 6.516867 15.745117 20.101102 0.000064 0.000095 0.000060 df C 13.414433 5.918356 18.774339 0.000007 0.000122 -0.000278 df C 5.010119 25.173742 18.516160 -0.000171 -0.000046 0.000092 df C 4.354663 23.392500 7.881360 0.000284 -0.000166 0.000086 df C 14.665513 20.269632 2.759545 -0.000100 -0.000078 0.000203 df C 14.712506 20.764785 23.696681 0.000150 -0.000003 -0.000078 df C 10.327734 30.191011 18.637353 -0.000045 0.000169 -0.000146 df C 22.287529 31.215272 20.029721 -0.000100 -0.000189 0.000117 df C 23.469229 32.218337 7.789930 0.000094 0.000146 -0.000170 df C 11.895117 29.321120 6.198091 0.000153 -0.000063 -0.000101 df C 22.286314 21.950012 2.846003 -0.000197 0.000066 0.000219 df C 30.112250 29.287401 8.029176 -0.000003 -0.000045 -0.000094 df C 31.212478 27.654674 18.673077 0.000108 -0.000043 0.000076 df C 22.517889 21.411278 23.737752 0.000098 -0.000168 -0.000259 df C 32.866519 20.616599 18.896601 -0.000020 0.000055 0.000034 df C 27.813539 9.734149 20.139805 -0.000111 0.000384 0.000177 df C 28.135693 8.290033 7.711663 -0.000010 -0.000097 0.000065 df C 31.546091 19.801085 6.488246 0.000068 -0.000035 -0.000075 df C 19.969224 14.566573 2.770949 0.000249 0.000109 0.000015 df C 22.222869 4.041341 7.803219 -0.000168 0.000308 -0.000054 df C 20.393778 3.696235 18.454403 0.000053 -0.000075 -0.000067 df C 19.242167 14.328308 23.663691 0.000108 -0.000055 -0.000080 df H 4.274204 14.677299 6.363499 -0.000014 -0.000027 0.000094 df H 6.265634 17.435721 6.380331 0.000002 0.000026 -0.000002 df H 3.547782 17.269010 8.417647 0.000003 0.000087 -0.000017 df H 13.107433 7.086147 8.156550 0.000082 0.000030 0.000010 df H 15.216231 6.757202 5.532990 0.000007 0.000023 0.000002 df H 11.868906 7.041482 4.988416 0.000055 0.000013 -0.000030 df H 5.614069 14.338820 21.329295 -0.000022 -0.000027 -0.000036 df H 5.953093 15.442151 18.131904 -0.000027 -0.000072 0.000002 df H 5.988360 17.662749 20.685442 0.000020 0.000008 -0.000028 df H 14.233838 4.237866 17.877776 0.000108 0.000024 0.000020 df H 11.784420 5.360588 19.929690 -0.000040 -0.000043 0.000019 df H 14.836151 6.860601 19.952456 -0.000102 0.000020 0.000138 df H 4.858114 25.090483 20.582510 0.000033 -0.000016 -0.000017 df H 3.129001 24.995092 17.660732 0.000062 0.000032 -0.000104 df H 5.883138 26.954494 17.936648 -0.000000 0.000013 0.000014 df H 3.907868 21.466158 8.476798 -0.000014 -0.000020 -0.000015 df H 4.254014 23.542535 5.815272 -0.000075 0.000174 -0.000011 df H 3.023632 24.727349 8.745542 -0.000058 0.000005 -0.000013 df H 13.343291 20.639501 1.204998 0.000023 -0.000017 -0.000043 df H 16.255657 19.133280 2.069340 0.000011 -0.000006 -0.000019 df H 15.349529 22.056938 3.551083 0.000009 0.000020 -0.000012 df H 16.618287 20.554690 24.484702 -0.000013 0.000050 0.000045 df H 14.073097 18.971713 22.882275 -0.000042 -0.000014 0.000030 df H 13.403746 21.377284 25.183657 -0.000102 -0.000039 -0.000014 df H 10.370591 28.480470 19.807442 0.000022 0.000009 0.000062 df H 8.486543 30.371120 17.699358 -0.000013 -0.000084 0.000030 df H 10.676532 31.864985 19.810491 0.000050 -0.000052 0.000063 df H 22.298071 31.780008 18.037939 0.000001 0.000055 -0.000009 df H 24.214282 30.724488 20.616259 0.000028 -0.000005 -0.000052 df H 21.547921 32.755956 21.205148 -0.000024 0.000045 -0.000048 df H 22.555662 33.656576 6.607888 0.000003 -0.000006 0.000037 df H 23.994659 30.575290 6.640271 -0.000030 -0.000006 -0.000005 df H 25.151562 33.029709 8.690844 0.000016 -0.000077 0.000011 df H 10.275309 28.232829 5.499148 -0.000028 -0.000003 0.000042 df H 12.195451 31.002061 5.022232 -0.000015 0.000014 0.000009 df H 11.560875 29.868980 8.166569 -0.000016 0.000008 0.000010 df H 23.392000 22.905902 1.375011 0.000001 -0.000006 -0.000026 df H 20.519472 21.232954 2.032142 0.000009 0.000004 0.000012 df H 23.389842 20.398167 3.659292 0.000063 0.000024 -0.000046 df H 30.237885 29.322929 5.959849 -0.000087 0.000031 0.000002 df H 31.960969 29.728236 8.859689 0.000008 0.000007 -0.000012 df H 28.703368 30.653567 8.675226 0.000035 0.000040 0.000040 df H 32.058429 29.359584 17.848768 -0.000021 -0.000019 -0.000039 df H 32.272798 25.984818 18.079271 -0.000008 0.000024 0.000008 df H 31.206582 27.796914 20.741814 -0.000074 0.000036 -0.000037 df H 21.526358 19.809535 24.604401 0.000064 -0.000014 0.000105 df H 21.160173 22.742442 22.919029 -0.000043 0.000004 0.000014 df H 23.674785 22.368718 25.167958 -0.000020 0.000104 -0.000003 df H 34.022022 22.087598 18.000937 0.000031 0.000004 0.000004 df H 34.065369 19.446796 20.120566 0.000013 -0.000024 -0.000007 df H 31.338328 21.475488 20.002468 0.000000 -0.000019 -0.000001 df H 28.319944 9.406111 18.159087 -0.000005 -0.000069 -0.000034 df H 26.444550 8.301779 20.749679 -0.000001 -0.000033 -0.000053 df H 29.506473 9.663498 21.335525 0.000045 -0.000015 -0.000062 df H 27.954300 6.427435 8.606384 0.000037 -0.000022 -0.000028 df H 29.849868 8.334157 6.545477 0.000001 -0.000000 -0.000012 df H 26.468665 8.689807 6.546142 -0.000012 0.000051 -0.000001 df H 31.477170 21.776131 5.863325 -0.000027 0.000011 0.000041 df H 32.868683 18.720877 5.312125 -0.000041 0.000035 -0.000003 df H 32.126197 19.729076 8.474144 -0.000003 -0.000009 0.000004 df H 20.301714 13.198778 1.247767 -0.000033 -0.000041 0.000017 df H 20.196443 16.492309 2.040951 -0.000028 -0.000019 0.000013 df H 18.065757 14.313123 3.546066 -0.000040 -0.000030 -0.000002 df H 22.079902 3.913489 5.738347 -0.000051 -0.000016 -0.000001 df H 21.699000 2.225472 8.657656 0.000006 -0.000031 -0.000012 df H 24.148907 4.548714 8.351874 -0.000026 -0.000063 0.000039 df H 20.523305 3.552877 20.519127 -0.000017 0.000035 -0.000006 df H 21.446426 2.144418 17.569729 0.000030 0.000030 0.000027 df H 18.415790 3.639706 17.861648 -0.000014 0.000028 0.000042 df H 21.108191 14.722926 22.857068 0.000012 -0.000006 0.000029 df H 19.406302 12.915599 25.173233 -0.000029 0.000006 0.000030 df H 18.401090 16.066974 24.417601 -0.000016 0.000053 0.000040 df binding energy -20.8668490Ha -567.81609eV -13094.407kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.3613161Ha Electrostatic = -1.7840708Ha Exchange-correlation = 7.3720775Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3994619Ha ===================== Total DFT-D energy = -18979.0492591Ha Total Energy Binding E Time Iter Ef -18979.049259Ha -20.8668490Ha 36.3m 14 Df binding energy extrapolated to T=0K -20.8668490 Ha -567.81609 eV Evaluating last optimization step: Predicted energy change = -0.146E-04 Ha Actual energy change = -0.219E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.940477 11.226151 9.386033 2 S 7.869247 12.313925 11.267635 3 Au 8.407543 9.784129 4.624555 4 S 6.890785 9.719278 2.729142 5 Au 9.530818 12.870068 7.029149 6 Au 11.344319 13.600765 9.020234 7 Au 7.595958 12.941501 5.013877 8 Au 7.682870 8.144440 6.981298 9 Au 6.143524 9.399572 8.945705 10 Au 8.689076 6.444928 5.020265 11 Au 12.304139 11.853269 7.100916 12 Au 14.731219 10.848904 7.768273 13 Au 11.804202 14.395630 6.301179 14 Au 13.762050 10.646744 5.076840 15 Au 7.205383 11.066294 7.009178 16 S 5.268890 8.178394 10.835871 17 S 15.016095 9.765334 3.203884 18 Au 12.746298 8.943385 7.042118 19 Au 11.556845 10.175229 9.422587 20 S 13.038641 10.642277 11.278243 21 Au 10.643381 11.498812 4.674191 22 S 11.331217 12.855169 2.781251 23 Au 12.433598 6.977366 8.996962 24 S 11.252547 16.580776 5.462719 25 S 10.739476 15.037523 10.866902 26 Au 10.457032 7.062604 7.055187 27 S 13.933144 6.795858 10.881932 28 Au 12.903828 6.211778 6.275895 29 S 15.074731 5.622123 5.426465 30 S 16.728817 9.847055 8.655926 31 Au 8.367317 5.469621 7.708864 32 S 6.502950 4.233888 8.593227 33 S 7.315494 5.857341 3.114722 34 S 7.781093 14.446910 3.130341 35 Au 9.327542 8.446830 9.386270 36 S 9.024595 6.931809 11.249994 37 Au 11.013744 8.710621 4.656329 38 S 11.856249 7.461280 2.753278 39 Au 6.887797 13.671610 7.699697 40 Au 5.248287 9.379104 6.215102 41 S 3.656169 7.788797 5.341026 42 S 6.745498 15.914908 8.547226 43 Au 5.870784 6.212013 9.696094 44 Au 5.484077 6.794431 4.249187 45 Au 8.748342 15.480233 9.695258 46 Au 9.481932 15.529543 4.331418 47 Au 15.330644 8.313292 9.756385 48 Au 15.062066 7.700303 4.326524 49 Au 11.215408 5.454120 3.798654 50 S 10.541220 3.385638 4.701941 51 Au 11.056729 3.720273 6.974169 52 Au 10.278220 5.266922 10.160210 53 S 11.597101 3.528492 9.258686 54 Au 13.368707 13.343604 3.846256 55 S 15.493890 13.789187 4.760697 56 Au 14.930880 14.007796 7.036875 57 Au 13.875716 12.562454 10.204818 58 S 14.770100 14.556394 9.318298 59 Au 5.466533 11.261771 3.789267 60 S 3.994953 12.868786 4.692314 61 Au 4.068590 12.291103 6.972705 62 Au 5.798224 12.139302 10.165705 63 S 3.642425 11.874523 9.250180 64 Au 9.984397 9.976606 7.025158 65 C 2.688529 8.565732 3.987399 66 C 7.119461 4.037106 3.275074 67 C 3.448578 8.331957 10.637045 68 C 7.098612 3.131859 9.934952 69 C 2.651241 13.321371 9.798330 70 C 2.304388 12.378778 4.170636 71 C 7.760655 10.726227 1.460288 72 C 7.785523 10.988251 12.539743 73 C 5.465201 15.976395 9.862462 74 C 11.794053 16.518411 10.599272 75 C 12.419381 17.049210 4.122253 76 C 6.294625 15.516068 3.279889 77 C 11.793409 11.615446 1.506040 78 C 15.934717 15.498225 4.248857 79 C 16.516932 14.634223 9.881367 80 C 11.915953 11.330360 12.561478 81 C 17.392213 10.909834 9.999651 82 C 14.718291 5.151090 10.657526 83 C 14.888768 4.386896 4.080836 84 C 16.693472 10.478283 3.433432 85 C 10.567258 7.708299 1.466323 86 C 11.759836 2.138585 4.129286 87 C 10.791923 1.955963 9.765649 88 C 10.182516 7.582214 12.522286 89 H 2.261811 7.766892 3.367418 90 H 3.315631 9.226586 3.376326 91 H 1.877406 9.138366 4.454427 92 H 6.936155 3.749827 4.316260 93 H 8.052083 3.575757 2.927932 94 H 6.280754 3.726192 2.639756 95 H 2.970837 7.587777 11.286977 96 H 3.150241 8.171635 9.594990 97 H 3.168904 9.346724 10.946264 98 H 7.532223 2.242582 9.460511 99 H 6.236047 2.836701 10.546338 100 H 7.850953 3.630474 10.558385 101 H 2.570803 13.277312 10.891795 102 H 1.655796 13.226833 9.345657 103 H 3.113223 14.263704 9.491666 104 H 2.067955 11.359402 4.485728 105 H 2.251127 12.458173 3.077309 106 H 1.600037 13.085150 4.627942 107 H 7.060966 10.921954 0.637658 108 H 8.602123 10.124896 1.095048 109 H 8.122621 11.672029 1.879152 110 H 8.794019 10.877074 12.956746 111 H 7.447162 10.039398 12.108778 112 H 7.092957 11.312372 13.326617 113 H 5.487881 15.071216 10.481647 114 H 4.490885 16.071705 9.366097 115 H 5.649777 16.862224 10.483260 116 H 11.799631 16.817256 9.545266 117 H 12.813646 16.258699 10.909655 118 H 11.402669 17.333705 11.221281 119 H 11.935943 17.810293 3.496744 120 H 12.697427 16.179747 3.513880 121 H 13.309634 17.478569 4.598997 122 H 5.437459 14.940170 2.910024 123 H 6.453555 16.405584 2.657651 124 H 6.117752 15.805983 4.321562 125 H 12.378513 12.121281 0.727624 126 H 10.858437 11.235995 1.075363 127 H 12.377371 10.794245 1.936414 128 H 16.001200 15.517026 3.153816 129 H 16.913017 15.731505 4.688345 130 H 15.189168 16.221169 4.590732 131 H 16.964590 15.536423 9.445161 132 H 17.078029 13.750574 9.567138 133 H 16.513812 14.709493 10.976095 134 H 11.391258 10.482755 13.020088 135 H 11.197481 12.034782 12.128228 136 H 12.528157 11.837016 13.318310 137 H 18.003679 11.688254 9.525685 138 H 18.026617 10.290801 10.647345 139 H 16.583529 11.364339 10.584850 140 H 14.986269 4.977500 9.609375 141 H 13.993853 4.393112 10.980257 142 H 15.614153 5.113703 11.290273 143 H 14.792778 3.401252 4.554302 144 H 15.795870 4.410246 3.463717 145 H 14.006615 4.598448 3.464069 146 H 16.657001 11.523432 3.102738 147 H 17.393358 9.906661 2.811055 148 H 17.000451 10.440177 4.484324 149 H 10.743204 6.984493 0.660290 150 H 10.687497 8.727354 1.080025 151 H 9.559987 7.574179 1.876497 152 H 11.684181 2.070929 3.036603 153 H 11.482617 1.177669 4.581434 154 H 12.779051 2.407076 4.419622 155 H 10.860465 1.880102 10.858254 156 H 11.348960 1.134777 9.297500 157 H 9.745216 1.926050 9.451977 158 H 11.169974 7.791037 12.095439 159 H 10.269373 6.834640 13.321101 160 H 9.737437 8.502276 12.921238 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.152E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.133339 Norm of Displacement of Cartesian Coordinates: 0.087215 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 85 -18979.0492591 -0.0000219 0.000285 0.014716 Step 85 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.219047E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.284704E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.147157E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.649698Ha -20.4672875Ha 1.51E-02 36.4m 1 Ef -18978.642391Ha -20.4599807Ha 1.18E-02 36.4m 2 Ef -18978.650526Ha -20.4681164Ha 2.43E-03 36.4m 3 Ef -18978.649887Ha -20.4674771Ha 1.17E-03 36.4m 4 Ef -18978.649799Ha -20.4673885Ha 8.26E-04 36.5m 5 Ef -18978.649760Ha -20.4673503Ha 5.55E-04 36.5m 6 Ef -18978.649758Ha -20.4673484Ha 9.05E-05 36.5m 7 Ef -18978.649779Ha -20.4673686Ha 3.85E-05 36.5m 8 Ef -18978.649783Ha -20.4673730Ha 1.85E-05 36.5m 9 Ef -18978.649784Ha -20.4673744Ha 1.10E-05 36.6m 10 Ef -18978.649785Ha -20.4673752Ha 6.63E-06 36.6m 11 Ef -18978.649786Ha -20.4673762Ha 2.35E-06 36.6m 12 Ef -18978.649787Ha -20.4673766Ha 1.06E-06 36.6m 13 Ef -18978.649787Ha -20.4673768Ha 6.38E-07 36.7m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16620Ha -4.522eV 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 16.898875 21.211855 17.737521 -0.000546 -0.001124 0.000052 df S 14.869339 23.265106 21.292588 0.000209 0.000372 -0.000095 df Au 15.889690 18.487332 8.737355 0.000461 0.000693 -0.000352 df S 13.023011 18.370649 5.155034 -0.000404 -0.000602 -0.000148 df Au 18.011056 24.317104 13.284959 0.000200 0.000061 0.000137 df Au 21.435606 25.702774 17.048044 0.001546 0.002573 0.000753 df Au 14.355022 24.455518 9.474708 -0.002398 0.001528 -0.000942 df Au 14.516831 15.389412 13.191161 -0.000347 -0.000117 0.000378 df Au 11.607320 17.761701 16.902473 -0.003816 -0.000287 0.000753 df Au 16.420405 12.178450 9.485803 -0.000685 -0.002728 -0.001123 df Au 23.249369 22.398536 13.422435 0.000191 0.000121 -0.000196 df Au 27.837438 20.502217 14.679951 -0.003040 -0.000811 0.001149 df Au 22.305729 27.203330 11.909663 -0.002273 -0.003178 -0.000909 df Au 26.005557 20.120630 9.595668 0.002827 0.000979 -0.000970 df Au 13.616423 20.912172 13.245396 0.000170 -0.000001 0.000003 df S 9.955609 15.455053 20.474306 -0.000170 -0.000184 0.000379 df S 28.374708 18.454578 6.056540 0.000097 0.000027 -0.000038 df Au 24.087972 16.897613 13.305630 0.000196 0.000071 0.000236 df Au 21.840353 19.216132 17.806971 -0.000223 0.000470 0.000194 df S 24.637271 20.105707 21.315274 0.000690 -0.000483 -0.000058 df Au 20.112594 21.728886 8.831969 0.000553 -0.000775 -0.000209 df S 21.416662 24.292558 5.255978 -0.000035 0.000126 0.000069 df Au 23.497440 13.182474 17.000778 0.002118 -0.002847 0.000786 df S 21.262764 31.332843 10.323306 0.000043 0.000050 -0.000258 df S 20.295051 28.417032 20.538887 0.000203 0.000206 0.000191 df Au 19.760846 13.341983 13.332436 -0.000264 -0.000221 0.000116 df S 26.332552 12.840632 20.560922 0.000186 -0.000183 -0.000133 df Au 24.385110 11.736499 11.858657 -0.002157 0.003105 -0.000846 df S 28.488583 10.624860 10.254440 -0.000029 -0.000167 -0.000067 df S 31.613445 18.608345 16.357187 0.000355 -0.000284 0.000187 df Au 15.811497 10.333722 14.567147 0.001010 0.002380 0.001055 df S 12.286063 7.999698 16.238858 -0.000270 -0.000431 0.000298 df S 13.828657 11.071257 5.880393 0.000280 0.000087 -0.000216 df S 14.706037 27.300058 5.914401 0.000198 0.000297 0.000106 df Au 17.620911 15.958550 17.736352 0.000402 0.000365 0.000548 df S 17.054995 13.096426 21.260916 -0.000219 -0.000274 -0.000140 df Au 20.814614 16.461376 8.795974 -0.001017 0.000018 -0.000758 df S 22.402858 14.096262 5.200462 0.000770 -0.000185 0.000097 df Au 13.017604 25.836518 14.549545 0.001782 -0.001219 0.001256 df Au 9.916782 17.725083 11.745384 0.004190 0.000690 -0.001155 df S 6.912451 14.718756 10.088612 -0.000272 -0.000021 -0.000068 df S 12.748034 30.074865 16.153950 0.000275 -0.000013 0.000037 df Au 11.092113 11.738341 18.321750 0.000566 0.000381 -0.000329 df Au 10.367077 12.843129 8.023784 -0.000110 0.000122 0.000041 df Au 16.533123 29.254007 18.322829 -0.000294 -0.000155 -0.000308 df Au 17.917747 29.346545 8.184524 -0.000127 -0.000485 0.000163 df Au 28.972689 15.708889 18.434361 -0.000282 0.000250 -0.000087 df Au 28.460810 14.553414 8.179833 -0.000059 0.000079 -0.000029 df Au 21.195223 10.304276 7.179923 -0.000737 0.000346 -0.000023 df S 19.922495 6.395982 8.888195 0.000258 -0.000409 -0.000059 df Au 20.899687 7.029503 13.181162 0.000487 0.000090 -0.000145 df Au 19.425650 9.950954 19.201114 -0.000047 0.000079 0.000093 df S 21.918432 6.665767 17.499205 -0.000131 -0.000059 0.000189 df Au 25.265191 25.219498 7.268590 -0.000198 0.000512 -0.000308 df S 29.279114 26.063440 8.997074 0.000251 -0.000385 -0.000032 df Au 28.211466 26.475465 13.297410 -0.000192 0.000232 0.000079 df Au 26.217947 23.733617 19.284226 -0.000814 0.000388 0.000093 df S 27.905980 27.503533 17.611128 0.000360 -0.000219 0.000075 df Au 10.330858 21.283266 7.161856 0.000927 0.000590 0.000012 df S 7.550661 24.320232 8.867893 -0.000575 -0.000403 -0.000110 df Au 7.684656 23.231501 13.178786 -0.000108 0.000201 0.000081 df Au 10.955546 22.938250 19.208559 0.000012 0.000793 0.000357 df S 6.878849 22.442702 17.482908 0.000070 -0.000497 -0.000179 df Au 18.867286 18.850280 13.274689 0.000054 0.000262 0.000293 df C 5.080837 16.193699 7.536595 -0.000141 -0.000016 0.000048 df C 13.459262 7.630719 6.179148 -0.000228 -0.000397 0.000008 df C 6.515217 15.744603 20.097744 -0.000030 0.000088 0.000090 df C 13.411821 5.917173 18.774663 0.000065 0.000131 -0.000191 df C 5.011940 25.179184 18.523822 -0.000298 -0.000079 0.000021 df C 4.354906 23.398834 7.880471 0.000266 -0.000287 0.000056 df C 14.666896 20.275609 2.758930 -0.000110 -0.000038 0.000143 df C 14.706469 20.759171 23.695332 0.000099 -0.000047 -0.000047 df C 10.327743 30.186559 18.638756 -0.000026 0.000017 -0.000092 df C 22.291076 31.213789 20.034060 -0.000004 -0.000160 0.000184 df C 23.470399 32.217063 7.791751 0.000095 0.000199 -0.000251 df C 11.894211 29.317308 6.193128 0.000125 0.000026 -0.000085 df C 22.293371 21.952567 2.845116 -0.000183 0.000158 0.000218 df C 30.113234 29.292190 8.028404 -0.000185 -0.000055 -0.000307 df C 31.208098 27.653383 18.672934 0.000215 -0.000034 -0.000007 df C 22.512462 21.407170 23.737507 -0.000101 -0.000194 -0.000209 df C 32.865453 20.617035 18.897220 -0.000014 0.000058 0.000064 df C 27.816628 9.732956 20.138095 -0.000181 0.000423 0.000159 df C 28.137490 8.287967 7.712801 -0.000039 -0.000279 -0.000095 df C 31.544107 19.805264 6.487271 0.000200 0.000108 -0.000114 df C 19.962728 14.563115 2.773133 0.000237 0.000051 0.000076 df C 22.225843 4.037877 7.808930 -0.000172 0.000194 0.000030 df C 20.392608 3.695230 18.454535 0.000028 -0.000076 -0.000105 df C 19.242378 14.331874 23.662123 0.000061 -0.000091 -0.000040 df H 4.271685 14.688181 6.361626 0.000013 -0.000015 0.000048 df H 6.265506 17.444182 6.383321 0.000013 -0.000015 -0.000004 df H 3.550998 17.274686 8.425050 0.000068 0.000048 0.000012 df H 13.109135 7.086227 8.145520 0.000108 0.000051 0.000007 df H 15.224011 6.761125 5.526765 0.000008 0.000049 0.000034 df H 11.877639 7.043632 4.974182 0.000081 0.000041 -0.000041 df H 5.612683 14.336793 21.324316 -0.000002 -0.000040 -0.000045 df H 5.952891 15.443167 18.127883 -0.000008 -0.000050 -0.000010 df H 5.985923 17.661693 20.683066 0.000018 0.000011 -0.000050 df H 14.224768 4.233761 17.877741 0.000042 0.000010 0.000010 df H 11.782545 5.363705 19.933019 -0.000026 -0.000057 -0.000010 df H 14.837695 6.857578 19.949049 -0.000094 0.000028 0.000099 df H 4.868458 25.097329 20.590844 0.000093 0.000018 -0.000004 df H 3.127517 25.003149 17.675434 0.000071 0.000038 -0.000090 df H 5.886213 26.958509 17.941804 0.000056 0.000009 0.000071 df H 3.902012 21.476265 8.482862 -0.000013 0.000034 0.000022 df H 4.257086 23.542301 5.813832 -0.000092 0.000219 -0.000006 df H 3.027168 24.741167 8.738047 -0.000042 0.000034 -0.000037 df H 13.343955 20.647625 1.205631 0.000019 -0.000043 -0.000012 df H 16.256204 19.139154 2.067016 0.000003 0.000000 -0.000008 df H 15.352442 22.061354 3.552552 0.000022 -0.000007 -0.000001 df H 16.611583 20.546369 24.484198 -0.000024 0.000062 0.000036 df H 14.065018 18.967465 22.879669 -0.000046 0.000012 0.000014 df H 13.398183 21.373074 25.182049 -0.000071 -0.000027 -0.000016 df H 10.367447 28.472594 19.803689 0.000030 0.000023 0.000048 df H 8.487827 30.373468 17.699543 0.000002 -0.000019 0.000007 df H 10.677223 31.857140 19.816468 0.000004 -0.000028 0.000041 df H 22.300462 31.779650 18.042580 -0.000010 0.000048 -0.000014 df H 24.217770 30.720096 20.618201 0.000020 -0.000012 -0.000084 df H 21.553828 32.754490 21.210850 -0.000038 0.000038 -0.000069 df H 22.558252 33.655152 6.608515 -0.000001 -0.000007 0.000053 df H 23.997109 30.573269 6.643721 0.000006 -0.000021 0.000024 df H 25.152018 33.027763 8.694500 0.000022 -0.000112 0.000017 df H 10.275941 28.224216 5.497987 -0.000032 -0.000020 0.000054 df H 12.191744 30.994812 5.011929 -0.000016 -0.000045 -0.000019 df H 11.559867 29.869446 8.160335 -0.000024 -0.000022 0.000010 df H 23.401070 22.909886 1.376559 -0.000004 -0.000011 -0.000035 df H 20.527783 21.236123 2.027881 0.000012 0.000001 -0.000005 df H 23.395740 20.399770 3.658371 0.000067 0.000007 -0.000029 df H 30.239525 29.326939 5.959273 0.000009 -0.000019 0.000039 df H 31.962554 29.732144 8.858456 0.000015 0.000057 0.000006 df H 28.706729 30.659510 8.676982 0.000110 0.000022 0.000175 df H 32.050640 29.361291 17.851455 -0.000042 -0.000006 0.000009 df H 32.269552 25.985744 18.075064 -0.000054 0.000013 0.000029 df H 31.204552 27.792037 20.742024 -0.000038 0.000068 -0.000003 df H 21.522689 19.805505 24.605945 0.000122 -0.000003 0.000111 df H 21.154955 22.736701 22.916116 0.000023 0.000020 0.000005 df H 23.668372 22.367266 25.166806 -0.000005 0.000110 -0.000005 df H 34.021691 22.087527 18.001698 0.000019 -0.000003 -0.000004 df H 34.063283 19.447584 20.122466 0.000015 -0.000018 -0.000008 df H 31.336541 21.476708 20.001482 -0.000001 -0.000007 -0.000006 df H 28.323046 9.404111 18.157511 0.000013 -0.000058 -0.000030 df H 26.448521 8.300326 20.749425 -0.000001 -0.000039 -0.000027 df H 29.509986 9.663569 21.333372 0.000055 -0.000010 -0.000059 df H 27.955283 6.427552 8.611498 0.000022 0.000048 0.000038 df H 29.852111 8.330742 6.547336 -0.000008 0.000024 -0.000009 df H 26.470746 8.686620 6.546759 0.000018 0.000045 0.000017 df H 31.471976 21.778798 5.858688 -0.000070 -0.000045 0.000057 df H 32.867139 18.723704 5.312906 -0.000045 0.000009 0.000008 df H 32.124272 19.737340 8.473273 -0.000017 -0.000012 0.000004 df H 20.286998 13.190424 1.252568 -0.000046 -0.000047 0.000006 df H 20.193963 16.486455 2.037662 -0.000033 -0.000003 0.000013 df H 18.060337 14.317807 3.553233 -0.000014 0.000011 -0.000005 df H 22.091511 3.914880 5.743185 -0.000003 0.000002 -0.000012 df H 21.695066 2.221358 8.657434 -0.000017 -0.000012 -0.000032 df H 24.150483 4.541352 8.365997 -0.000013 -0.000036 0.000015 df H 20.525391 3.548405 20.518868 0.000001 0.000027 -0.000001 df H 21.440552 2.142355 17.566022 0.000024 0.000002 0.000027 df H 18.413489 3.643805 17.865175 -0.000011 0.000044 0.000071 df H 21.110672 14.717093 22.856156 0.000002 0.000013 0.000000 df H 19.399739 12.927263 25.180076 -0.000043 0.000016 0.000023 df H 18.405174 16.077518 24.403836 0.000000 0.000060 0.000008 df binding energy -20.8668727Ha -567.81674eV -13094.422kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.3530230Ha Electrostatic = -1.7918178Ha Exchange-correlation = 7.3715417Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3994959Ha ===================== Total DFT-D energy = -18979.0492827Ha Total Energy Binding E Time Iter Ef -18979.049283Ha -20.8668727Ha 36.8m 15 Df binding energy extrapolated to T=0K -20.8668727 Ha -567.81674 eV Evaluating last optimization step: Predicted energy change = -0.152E-04 Ha Actual energy change = -0.236E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.942500 11.224830 9.386292 2 S 7.868515 12.311364 11.267552 3 Au 8.408462 9.783075 4.623609 4 S 6.891481 9.721329 2.727927 5 Au 9.531040 12.868057 7.030098 6 Au 11.343234 13.601323 9.021436 7 Au 7.596350 12.941303 5.013800 8 Au 7.681976 8.143726 6.980462 9 Au 6.142329 9.399087 8.944403 10 Au 8.689304 6.444558 5.019671 11 Au 12.303036 11.852795 7.102847 12 Au 14.730938 10.849306 7.768295 13 Au 11.803683 14.395382 6.302322 14 Au 13.761548 10.647379 5.077809 15 Au 7.205501 11.066245 7.009162 16 S 5.268281 8.178462 10.834536 17 S 15.015249 9.765742 3.204983 18 Au 12.746806 8.941832 7.041036 19 Au 11.557417 10.168739 9.423043 20 S 13.037482 10.639482 11.279557 21 Au 10.643126 11.498431 4.673677 22 S 11.333209 12.855068 2.781344 23 Au 12.434310 6.975865 8.996424 24 S 11.251770 16.580627 5.462858 25 S 10.739678 15.037646 10.868711 26 Au 10.456989 7.060274 7.055221 27 S 13.934587 6.794970 10.880372 28 Au 12.904045 6.210688 6.275331 29 S 15.075509 5.622434 5.426416 30 S 16.729115 9.847112 8.655850 31 Au 8.367084 5.468370 7.708602 32 S 6.501505 4.233258 8.593234 33 S 7.317810 5.858657 3.111770 34 S 7.782100 14.446569 3.129766 35 Au 9.324585 8.444901 9.385673 36 S 9.025115 6.930330 11.250792 37 Au 11.014619 8.710985 4.654629 38 S 11.855082 7.459421 2.751966 39 Au 6.888619 13.672096 7.699288 40 Au 5.247735 9.379710 6.215390 41 S 3.657912 7.788830 5.338663 42 S 6.745969 15.914933 8.548302 43 Au 5.869693 6.211663 9.695452 44 Au 5.486021 6.796291 4.246004 45 Au 8.748952 15.480554 9.696023 46 Au 9.481664 15.529523 4.331064 47 Au 15.331687 8.312786 9.755044 48 Au 15.060812 7.701335 4.328581 49 Au 11.216029 5.452788 3.799452 50 S 10.542530 3.384608 4.703430 51 Au 11.059638 3.719853 6.975171 52 Au 10.279611 5.265818 10.160792 53 S 11.598735 3.527372 9.260180 54 Au 13.369763 13.345583 3.846372 55 S 15.493840 13.792179 4.761046 56 Au 14.928865 14.010213 7.036686 57 Au 13.873940 12.559289 10.204773 58 S 14.767209 14.554243 9.319408 59 Au 5.466854 11.262619 3.789891 60 S 3.995638 12.869713 4.692687 61 Au 4.066545 12.293581 6.973913 62 Au 5.797425 12.138399 10.164732 63 S 3.640130 11.876167 9.251557 64 Au 9.984138 9.975139 7.024663 65 C 2.688663 8.569336 3.988194 66 C 7.122334 4.038003 3.269865 67 C 3.447704 8.331685 10.635268 68 C 7.097230 3.131233 9.935124 69 C 2.652204 13.324250 9.802384 70 C 2.304517 12.382130 4.170166 71 C 7.761387 10.729390 1.459963 72 C 7.782328 10.985280 12.539030 73 C 5.465206 15.974039 9.863205 74 C 11.795930 16.517626 10.601568 75 C 12.420000 17.048536 4.123217 76 C 6.294145 15.514051 3.277262 77 C 11.797144 11.616798 1.505570 78 C 15.935237 15.500760 4.248449 79 C 16.514614 14.633540 9.881291 80 C 11.913082 11.328186 12.561348 81 C 17.391649 10.910065 9.999978 82 C 14.719925 5.150459 10.656621 83 C 14.889718 4.385803 4.081438 84 C 16.692422 10.480495 3.432916 85 C 10.563821 7.706468 1.467479 86 C 11.761409 2.136752 4.132308 87 C 10.791303 1.955431 9.765720 88 C 10.182628 7.584101 12.521456 89 H 2.260478 7.772651 3.366428 90 H 3.315563 9.231063 3.377908 91 H 1.879107 9.141370 4.458344 92 H 6.937055 3.749870 4.310424 93 H 8.056199 3.577833 2.924638 94 H 6.285376 3.727329 2.632224 95 H 2.970104 7.586704 11.284342 96 H 3.150134 8.172172 9.592863 97 H 3.167614 9.346166 10.945007 98 H 7.527423 2.240410 9.460493 99 H 6.235054 2.838350 10.548099 100 H 7.851770 3.628874 10.556582 101 H 2.576277 13.280935 10.896206 102 H 1.655010 13.231097 9.353437 103 H 3.114850 14.265829 9.494394 104 H 2.064856 11.364750 4.488938 105 H 2.252753 12.458049 3.076548 106 H 1.601908 13.092462 4.623975 107 H 7.061317 10.926253 0.637992 108 H 8.602412 10.128004 1.093818 109 H 8.124163 11.674366 1.879930 110 H 8.790471 10.872670 12.956479 111 H 7.442887 10.037150 12.107399 112 H 7.090013 11.310144 13.325767 113 H 5.486217 15.067048 10.479661 114 H 4.491564 16.072947 9.366195 115 H 5.650143 16.858072 10.486423 116 H 11.800897 16.817067 9.547722 117 H 12.815492 16.256375 10.910682 118 H 11.405794 17.332929 11.224299 119 H 11.937313 17.809539 3.497076 120 H 12.698723 16.178677 3.515706 121 H 13.309875 17.477539 4.600931 122 H 5.437794 14.935612 2.909409 123 H 6.451593 16.401748 2.652199 124 H 6.117218 15.806230 4.318263 125 H 12.383313 12.123390 0.728444 126 H 10.862835 11.237672 1.073109 127 H 12.380492 10.795093 1.935926 128 H 16.002067 15.519148 3.153511 129 H 16.913855 15.733573 4.687693 130 H 15.190947 16.224314 4.591661 131 H 16.960468 15.537326 9.446583 132 H 17.076312 13.751064 9.564912 133 H 16.512738 14.706912 10.976206 134 H 11.389317 10.480622 13.020905 135 H 11.194720 12.031744 12.126686 136 H 12.524763 11.836248 13.317700 137 H 18.003503 11.688216 9.526089 138 H 18.025513 10.291218 10.648350 139 H 16.582583 11.364984 10.584329 140 H 14.987910 4.976441 9.608541 141 H 13.995954 4.392343 10.980123 142 H 15.616012 5.113740 11.289134 143 H 14.793299 3.401314 4.557009 144 H 15.797057 4.408439 3.464701 145 H 14.007715 4.596761 3.464396 146 H 16.654253 11.524843 3.100284 147 H 17.392541 9.908158 2.811469 148 H 16.999433 10.444551 4.483863 149 H 10.735417 6.980072 0.662830 150 H 10.686185 8.724256 1.078284 151 H 9.557119 7.576657 1.880290 152 H 11.690324 2.071665 3.039162 153 H 11.480535 1.175492 4.581317 154 H 12.779885 2.403180 4.427095 155 H 10.861569 1.877735 10.858117 156 H 11.345851 1.133685 9.295539 157 H 9.743999 1.928219 9.453843 158 H 11.171287 7.787950 12.094957 159 H 10.265900 6.840813 13.324722 160 H 9.739599 8.507856 12.913954 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.165E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.040139 Norm of Displacement of Cartesian Coordinates: 0.027757 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 86 -18979.0492827 -0.0000236 0.000273 0.005684 Step 86 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.236294E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.273215E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.568363E-02 | 0.944863E-02 | au | Yes | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.649776Ha -20.4673655Ha 1.51E-02 36.9m 1 Ef -18978.642393Ha -20.4599827Ha 1.18E-02 36.9m 2 Ef -18978.650511Ha -20.4681013Ha 2.43E-03 36.9m 3 Ef -18978.649884Ha -20.4674737Ha 1.17E-03 36.9m 4 Ef -18978.649796Ha -20.4673863Ha 8.23E-04 36.9m 5 Ef -18978.649760Ha -20.4673497Ha 5.60E-04 37.0m 6 Ef -18978.649758Ha -20.4673483Ha 9.02E-05 37.0m 7 Ef -18978.649779Ha -20.4673685Ha 3.84E-05 37.0m 8 Ef -18978.649783Ha -20.4673728Ha 1.83E-05 37.0m 9 Ef -18978.649784Ha -20.4673742Ha 1.10E-05 37.0m 10 Ef -18978.649785Ha -20.4673750Ha 6.60E-06 37.1m 11 Ef -18978.649786Ha -20.4673761Ha 2.30E-06 37.1m 12 Ef -18978.649787Ha -20.4673766Ha 1.00E-06 37.1m 13 Ef -18978.649787Ha -20.4673767Ha 6.08E-07 37.1m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16619Ha -4.522eV 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 16.900367 21.211259 17.737447 -0.000535 -0.001105 0.000035 df S 14.869486 23.264210 21.291986 0.000230 0.000370 -0.000080 df Au 15.889878 18.486384 8.737158 0.000481 0.000685 -0.000345 df S 13.022964 18.370772 5.154812 -0.000407 -0.000608 -0.000151 df Au 18.011028 24.315796 13.285360 0.000181 0.000027 0.000160 df Au 21.434920 25.703418 17.048729 0.001543 0.002588 0.000762 df Au 14.355220 24.455080 9.474373 -0.002417 0.001514 -0.000950 df Au 14.516830 15.388785 13.190818 -0.000340 -0.000115 0.000389 df Au 11.607144 17.761096 16.902151 -0.003826 -0.000303 0.000768 df Au 16.420493 12.178048 9.485383 -0.000690 -0.002725 -0.001135 df Au 23.248606 22.398538 13.423239 0.000186 0.000145 -0.000192 df Au 27.837012 20.502541 14.679976 -0.003030 -0.000794 0.001157 df Au 22.305581 27.203608 11.910585 -0.002249 -0.003184 -0.000899 df Au 26.005250 20.121184 9.595789 0.002853 0.000962 -0.000992 df Au 13.616448 20.911743 13.245339 0.000173 -0.000006 -0.000001 df S 9.955306 15.454521 20.473439 -0.000135 -0.000189 0.000342 df S 28.374413 18.454417 6.057279 0.000080 -0.000004 -0.000029 df Au 24.088398 16.896861 13.304615 0.000208 0.000070 0.000226 df Au 21.841157 19.212790 17.806681 -0.000207 0.000457 0.000198 df S 24.636865 20.102754 21.316003 0.000702 -0.000498 -0.000071 df Au 20.112186 21.728573 8.831634 0.000539 -0.000781 -0.000207 df S 21.416961 24.292558 5.256080 -0.000030 0.000129 0.000088 df Au 23.498299 13.181856 17.000476 0.002132 -0.002846 0.000805 df S 21.262125 31.333111 10.323694 0.000036 0.000079 -0.000275 df S 20.295009 28.417790 20.539451 0.000176 0.000201 0.000179 df Au 19.761354 13.340499 13.332145 -0.000276 -0.000258 0.000126 df S 26.334019 12.839805 20.559870 0.000191 -0.000166 -0.000147 df Au 24.385832 11.735790 11.858174 -0.002151 0.003101 -0.000861 df S 28.489827 10.625070 10.254731 -0.000018 -0.000126 -0.000076 df S 31.613463 18.608157 16.355941 0.000342 -0.000314 0.000206 df Au 15.811684 10.333247 14.567147 0.001046 0.002392 0.001058 df S 12.284894 7.999647 16.237745 -0.000315 -0.000411 0.000302 df S 13.829424 11.071562 5.879201 0.000250 0.000075 -0.000211 df S 14.706445 27.299875 5.913936 0.000219 0.000318 0.000094 df Au 17.619707 15.957460 17.735478 0.000387 0.000365 0.000532 df S 17.053837 13.096426 21.261155 -0.000203 -0.000256 -0.000101 df Au 20.815064 16.461436 8.795254 -0.001018 0.000040 -0.000781 df S 22.402522 14.095737 5.199754 0.000779 -0.000189 0.000094 df Au 13.018161 25.836347 14.549369 0.001792 -0.001226 0.001258 df Au 9.916541 17.724650 11.745771 0.004170 0.000681 -0.001155 df S 6.913578 14.717785 10.088135 -0.000231 -0.000042 -0.000071 df S 12.748221 30.074848 16.153883 0.000261 0.000014 0.000043 df Au 11.091396 11.737983 18.320812 0.000563 0.000386 -0.000334 df Au 10.368186 12.843257 8.023046 -0.000105 0.000140 0.000060 df Au 16.533374 29.254437 18.322913 -0.000282 -0.000165 -0.000308 df Au 17.917749 29.346596 8.184198 -0.000129 -0.000491 0.000157 df Au 28.973535 15.708333 18.432896 -0.000271 0.000269 -0.000109 df Au 28.460680 14.553990 8.181561 -0.000080 0.000076 0.000007 df Au 21.196056 10.303972 7.180519 -0.000729 0.000334 -0.000001 df S 19.923119 6.396079 8.889154 0.000212 -0.000358 -0.000056 df Au 20.900880 7.029707 13.181896 0.000519 0.000083 -0.000166 df Au 19.425058 9.950976 19.201452 -0.000043 0.000045 0.000061 df S 21.918266 6.665923 17.500336 -0.000141 -0.000043 0.000201 df Au 25.265242 25.219895 7.268728 -0.000165 0.000505 -0.000301 df S 29.278184 26.064772 8.997816 0.000214 -0.000367 -0.000028 df Au 28.208816 26.476170 13.297545 -0.000195 0.000238 0.000058 df Au 26.217433 23.730822 19.285068 -0.000795 0.000384 0.000097 df S 27.903528 27.501569 17.612031 0.000344 -0.000243 0.000071 df Au 10.330743 21.283159 7.162236 0.000900 0.000609 0.000028 df S 7.551873 24.320862 8.868280 -0.000552 -0.000412 -0.000127 df Au 7.684702 23.232677 13.179532 -0.000092 0.000209 0.000080 df Au 10.955477 22.937032 19.207814 -0.000013 0.000775 0.000341 df S 6.877924 22.443328 17.483604 0.000050 -0.000496 -0.000154 df Au 18.867235 18.849298 13.274270 0.000027 0.000278 0.000285 df C 5.081722 16.194871 7.537440 -0.000163 0.000011 0.000057 df C 13.460489 7.630994 6.176987 -0.000209 -0.000385 -0.000004 df C 6.514792 15.744317 20.096974 -0.000059 0.000073 0.000086 df C 13.410330 5.916038 18.773056 0.000084 0.000126 -0.000142 df C 5.013293 25.180784 18.525858 -0.000298 -0.000073 -0.000006 df C 4.355444 23.401794 7.880357 0.000236 -0.000287 0.000039 df C 14.667066 20.276067 2.758942 -0.000101 -0.000023 0.000113 df C 14.706209 20.758601 23.695020 0.000065 -0.000052 -0.000033 df C 10.327547 30.185917 18.638335 -0.000015 -0.000035 -0.000056 df C 22.292003 31.214095 20.034823 0.000029 -0.000132 0.000181 df C 23.470723 32.217138 7.793008 0.000086 0.000191 -0.000246 df C 11.893889 29.316345 6.192186 0.000097 0.000044 -0.000071 df C 22.294510 21.953349 2.844620 -0.000159 0.000176 0.000197 df C 30.112776 29.293247 8.028907 -0.000225 -0.000053 -0.000340 df C 31.206144 27.653475 18.672121 0.000226 -0.000028 -0.000032 df C 22.511404 21.404183 23.738042 -0.000151 -0.000181 -0.000171 df C 32.865558 20.617210 18.895642 -0.000018 0.000056 0.000067 df C 27.818076 9.731980 20.137140 -0.000180 0.000388 0.000136 df C 28.139374 8.288288 7.712669 -0.000041 -0.000298 -0.000136 df C 31.543581 19.806054 6.487823 0.000214 0.000138 -0.000109 df C 19.960555 14.562581 2.774200 0.000210 0.000028 0.000089 df C 22.226929 4.037359 7.811224 -0.000155 0.000140 0.000053 df C 20.391866 3.695464 18.455063 0.000017 -0.000063 -0.000105 df C 19.240075 14.333647 23.662325 0.000030 -0.000087 -0.000014 df H 4.272065 14.690760 6.360979 0.000015 -0.000008 0.000028 df H 6.266554 17.445999 6.385072 0.000016 -0.000029 -0.000006 df H 3.552399 17.275337 8.427270 0.000081 0.000030 0.000018 df H 13.109163 7.085988 8.142998 0.000101 0.000049 0.000005 df H 15.225763 6.761772 5.525565 0.000009 0.000050 0.000041 df H 11.879628 7.043898 4.971018 0.000077 0.000044 -0.000038 df H 5.612333 14.336080 21.323083 0.000005 -0.000037 -0.000040 df H 5.952589 15.443798 18.126946 -0.000001 -0.000038 -0.000011 df H 5.985560 17.661188 20.683063 0.000016 0.000011 -0.000051 df H 14.221705 4.232300 17.875349 0.000025 0.000009 0.000006 df H 11.781079 5.363136 19.931669 -0.000024 -0.000067 -0.000026 df H 14.837223 6.855486 19.946903 -0.000088 0.000026 0.000082 df H 4.871705 25.099144 20.593035 0.000096 0.000021 0.000001 df H 3.127928 25.005762 17.679371 0.000065 0.000035 -0.000079 df H 5.888168 26.959605 17.943297 0.000067 0.000002 0.000086 df H 3.900228 21.480543 8.485088 -0.000010 0.000050 0.000026 df H 4.258885 23.542523 5.813502 -0.000087 0.000211 -0.000005 df H 3.029088 24.746847 8.735734 -0.000033 0.000037 -0.000035 df H 13.344044 20.648383 1.205819 0.000016 -0.000047 -0.000003 df H 16.256300 19.139567 2.066970 0.000004 0.000002 -0.000001 df H 15.352802 22.061544 3.552962 0.000025 -0.000014 0.000001 df H 16.611361 20.545494 24.483711 -0.000023 0.000060 0.000033 df H 14.064514 18.966957 22.879448 -0.000033 0.000015 0.000007 df H 13.398364 21.372979 25.181871 -0.000053 -0.000021 -0.000016 df H 10.366288 28.471360 19.802339 0.000029 0.000026 0.000037 df H 8.488084 30.374433 17.698534 0.000008 0.000004 -0.000000 df H 10.677055 31.856079 19.816613 -0.000012 -0.000014 0.000021 df H 22.301257 31.780093 18.043398 -0.000013 0.000040 -0.000013 df H 24.218556 30.719556 20.618664 0.000016 -0.000012 -0.000084 df H 21.555359 32.754756 21.212011 -0.000037 0.000031 -0.000066 df H 22.558998 33.655020 6.609180 -0.000001 -0.000005 0.000053 df H 23.998157 30.573245 6.645453 0.000013 -0.000022 0.000028 df H 25.151895 33.028095 8.696362 0.000024 -0.000114 0.000017 df H 10.275922 28.222010 5.498315 -0.000028 -0.000022 0.000054 df H 12.190521 30.992915 5.009476 -0.000015 -0.000057 -0.000028 df H 11.559992 29.869718 8.159100 -0.000021 -0.000026 0.000008 df H 23.403086 22.911039 1.376991 -0.000009 -0.000013 -0.000036 df H 20.529233 21.237399 2.026226 0.000009 -0.000006 -0.000011 df H 23.396112 20.400038 3.657978 0.000062 -0.000000 -0.000021 df H 30.239598 29.327710 5.959822 0.000032 -0.000032 0.000044 df H 31.962176 29.732748 8.859102 0.000020 0.000059 0.000007 df H 28.706738 30.660917 8.677706 0.000121 0.000016 0.000201 df H 32.046700 29.362786 17.851497 -0.000046 0.000001 0.000019 df H 32.268555 25.987109 18.072365 -0.000065 0.000009 0.000036 df H 31.204047 27.790596 20.741341 -0.000026 0.000073 0.000007 df H 21.521594 19.802422 24.606138 0.000131 -0.000001 0.000107 df H 21.154259 22.733873 22.916397 0.000034 0.000018 0.000006 df H 23.667322 22.364026 25.167477 -0.000000 0.000103 -0.000012 df H 34.020956 22.088034 17.999607 0.000015 -0.000006 -0.000009 df H 34.064172 19.448310 20.120633 0.000013 -0.000015 -0.000007 df H 31.336721 21.476547 20.000273 0.000002 -0.000002 -0.000007 df H 28.324239 9.403065 18.156532 0.000014 -0.000047 -0.000025 df H 26.450174 8.299446 20.749137 0.000002 -0.000037 -0.000011 df H 29.511573 9.662989 21.332249 0.000051 -0.000006 -0.000053 df H 27.957561 6.428029 8.611724 0.000015 0.000063 0.000054 df H 29.854036 8.331581 6.547318 -0.000010 0.000029 -0.000007 df H 26.472517 8.686371 6.546670 0.000024 0.000035 0.000022 df H 31.470960 21.779156 5.858051 -0.000073 -0.000054 0.000056 df H 32.867036 18.724054 5.314297 -0.000041 0.000002 0.000008 df H 32.123395 19.739322 8.473964 -0.000018 -0.000014 0.000003 df H 20.282951 13.189333 1.253749 -0.000046 -0.000043 0.000004 df H 20.192161 16.485634 2.037961 -0.000030 0.000006 0.000011 df H 18.058675 14.318530 3.555854 -0.000008 0.000023 -0.000007 df H 22.094641 3.914918 5.745306 0.000012 0.000007 -0.000017 df H 21.694694 2.220948 8.658956 -0.000025 -0.000005 -0.000034 df H 24.151161 4.540463 8.370049 -0.000010 -0.000025 0.000004 df H 20.525737 3.547624 20.519275 0.000010 0.000020 0.000003 df H 21.438762 2.142527 17.565375 0.000020 -0.000005 0.000023 df H 18.412453 3.644909 17.866656 -0.000007 0.000042 0.000075 df H 21.109651 14.715078 22.857520 -0.000003 0.000013 -0.000004 df H 19.394055 12.931858 25.183275 -0.000042 0.000022 0.000017 df H 18.404280 16.081858 24.399357 0.000007 0.000055 -0.000005 df binding energy -20.8668816Ha -567.81698eV -13094.427kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.3510532Ha Electrostatic = -1.7937352Ha Exchange-correlation = 7.3714893Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3995048Ha ===================== Total DFT-D energy = -18979.0492916Ha Total Energy Binding E Time Iter Ef -18979.049292Ha -20.8668816Ha 37.2m 15 Df binding energy extrapolated to T=0K -20.8668816 Ha -567.81698 eV Evaluating last optimization step: Predicted energy change = -0.165E-04 Ha Actual energy change = -0.888E-05 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.943289 11.224515 9.386253 2 S 7.868593 12.310890 11.267234 3 Au 8.408561 9.782573 4.623505 4 S 6.891456 9.721394 2.727809 5 Au 9.531025 12.867365 7.030310 6 Au 11.342871 13.601663 9.021799 7 Au 7.596455 12.941071 5.013622 8 Au 7.681976 8.143394 6.980281 9 Au 6.142236 9.398767 8.944233 10 Au 8.689351 6.444346 5.019449 11 Au 12.302633 11.852796 7.103272 12 Au 14.730713 10.849477 7.768309 13 Au 11.803605 14.395530 6.302810 14 Au 13.761386 10.647672 5.077873 15 Au 7.205514 11.066018 7.009131 16 S 5.268121 8.178180 10.834077 17 S 15.015093 9.765657 3.205374 18 Au 12.747031 8.941434 7.040499 19 Au 11.557843 10.166971 9.422890 20 S 13.037267 10.637919 11.279943 21 Au 10.642910 11.498265 4.673500 22 S 11.333368 12.855068 2.781398 23 Au 12.434764 6.975538 8.996265 24 S 11.251432 16.580768 5.463064 25 S 10.739656 15.038047 10.869009 26 Au 10.457258 7.059488 7.055067 27 S 13.935363 6.794532 10.879815 28 Au 12.904426 6.210313 6.275076 29 S 15.076167 5.622545 5.426570 30 S 16.729124 9.847013 8.655191 31 Au 8.367183 5.468119 7.708602 32 S 6.500886 4.233231 8.592645 33 S 7.318216 5.858819 3.111139 34 S 7.782316 14.446472 3.129520 35 Au 9.323947 8.444324 9.385211 36 S 9.024502 6.930330 11.250919 37 Au 11.014857 8.711017 4.654248 38 S 11.854904 7.459143 2.751592 39 Au 6.888914 13.672006 7.699195 40 Au 5.247608 9.379481 6.215594 41 S 3.658508 7.788316 5.338411 42 S 6.746068 15.914924 8.548267 43 Au 5.869314 6.211473 9.694956 44 Au 5.486608 6.796359 4.245613 45 Au 8.749085 15.480782 9.696068 46 Au 9.481664 15.529550 4.330891 47 Au 15.332135 8.312492 9.754268 48 Au 15.060743 7.701640 4.329496 49 Au 11.216470 5.452627 3.799767 50 S 10.542860 3.384659 4.703938 51 Au 11.060269 3.719961 6.975559 52 Au 10.279298 5.265830 10.160971 53 S 11.598647 3.527455 9.260779 54 Au 13.369790 13.345794 3.846445 55 S 15.493348 13.792883 4.761439 56 Au 14.927462 14.010586 7.036758 57 Au 13.873668 12.557810 10.205218 58 S 14.765911 14.553204 9.319885 59 Au 5.466794 11.262563 3.790092 60 S 3.996279 12.870046 4.692892 61 Au 4.066569 12.294203 6.974308 62 Au 5.797389 12.137755 10.164337 63 S 3.639641 11.876498 9.251925 64 Au 9.984111 9.974619 7.024441 65 C 2.689132 8.569957 3.988642 66 C 7.122984 4.038148 3.268721 67 C 3.447480 8.331534 10.634861 68 C 7.096441 3.130633 9.934274 69 C 2.652921 13.325097 9.803462 70 C 2.304802 12.383696 4.170105 71 C 7.761477 10.729632 1.459969 72 C 7.782190 10.984978 12.538864 73 C 5.465102 15.973699 9.862982 74 C 11.796420 16.517788 10.601972 75 C 12.420172 17.048575 4.123882 76 C 6.293975 15.513542 3.276764 77 C 11.797747 11.617212 1.505308 78 C 15.934995 15.501319 4.248715 79 C 16.513580 14.633589 9.880861 80 C 11.912522 11.326606 12.561631 81 C 17.391704 10.910158 9.999143 82 C 14.720692 5.149942 10.656116 83 C 14.890716 4.385973 4.081369 84 C 16.692144 10.480912 3.433208 85 C 10.562671 7.706186 1.468043 86 C 11.761984 2.136478 4.133521 87 C 10.790911 1.955555 9.765999 88 C 10.181409 7.585039 12.521563 89 H 2.260680 7.774015 3.366085 90 H 3.316117 9.232025 3.378834 91 H 1.879849 9.141715 4.459519 92 H 6.937070 3.749743 4.309089 93 H 8.057127 3.578176 2.924003 94 H 6.286428 3.727470 2.630550 95 H 2.969919 7.586327 11.283690 96 H 3.149974 8.172506 9.592367 97 H 3.167422 9.345898 10.945006 98 H 7.525802 2.239637 9.459227 99 H 6.234278 2.838049 10.547385 100 H 7.851520 3.627767 10.555446 101 H 2.577995 13.281895 10.897365 102 H 1.655228 13.232479 9.355520 103 H 3.115884 14.266408 9.495184 104 H 2.063912 11.367014 4.490115 105 H 2.253705 12.458167 3.076373 106 H 1.602924 13.095468 4.622751 107 H 7.061364 10.926654 0.638092 108 H 8.602463 10.128223 1.093793 109 H 8.124353 11.674466 1.880146 110 H 8.790353 10.872207 12.956222 111 H 7.442620 10.036881 12.107282 112 H 7.090109 11.310094 13.325672 113 H 5.485604 15.066395 10.478947 114 H 4.491701 16.073458 9.365661 115 H 5.650054 16.857511 10.486500 116 H 11.801317 16.817301 9.548155 117 H 12.815908 16.256089 10.910927 118 H 11.406605 17.333070 11.224913 119 H 11.937708 17.809470 3.497427 120 H 12.699278 16.178664 3.516622 121 H 13.309810 17.477715 4.601917 122 H 5.437784 14.934444 2.909583 123 H 6.450946 16.400745 2.650901 124 H 6.117284 15.806374 4.317610 125 H 12.384380 12.124000 0.728672 126 H 10.863602 11.238348 1.072232 127 H 12.380689 10.795235 1.935719 128 H 16.002106 15.519556 3.153802 129 H 16.913655 15.733893 4.688035 130 H 15.190951 16.225058 4.592045 131 H 16.958384 15.538117 9.446605 132 H 17.075784 13.751786 9.563484 133 H 16.512471 14.706150 10.975845 134 H 11.388737 10.478990 13.021007 135 H 11.194352 12.030247 12.126835 136 H 12.524207 11.834533 13.318055 137 H 18.003115 11.688484 9.524982 138 H 18.025984 10.291602 10.647381 139 H 16.582678 11.364899 10.583689 140 H 14.988542 4.975888 9.608023 141 H 13.996829 4.391878 10.979971 142 H 15.616852 5.113433 11.288540 143 H 14.794504 3.401566 4.557128 144 H 15.798075 4.408883 3.464691 145 H 14.008653 4.596630 3.464349 146 H 16.653715 11.525033 3.099947 147 H 17.392487 9.908343 2.812205 148 H 16.998969 10.445600 4.484228 149 H 10.733276 6.979495 0.663455 150 H 10.685231 8.723822 1.078442 151 H 9.556239 7.577040 1.881677 152 H 11.691980 2.071685 3.040285 153 H 11.480338 1.175275 4.582122 154 H 12.780244 2.402709 4.429239 155 H 10.861752 1.877322 10.858333 156 H 11.344904 1.133776 9.295196 157 H 9.743451 1.928803 9.454627 158 H 11.170746 7.786884 12.095679 159 H 10.262892 6.843245 13.326415 160 H 9.739126 8.510153 12.911584 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.318E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Warning: Exceeded allowed number of iterative cycles in get_card an internal coordinate may have approached 180 degrees, new set of delocalized internals will be generated Warning: Backtransformation failed Message: New Coordinates will be constructed scale atom vdw radii 1.50000000000000 4 Message: Number degrees of freedom was redefined 477 Schmidt-Orthogonalized Set of 471 Active and 6 Constraint Vectors *** OPTIMIZATION USES DELOCALIZED INTERNALS *** The preliminary size of active space is : 471 There are : 477 degrees of freedom There are likely: 2233 primitive internals Geometry optimization: predicted energy change is -0.617E-05 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.013587 Norm of Displacement of Cartesian Coordinates: 0.024168 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 87 -18979.0492916 -0.0000089 0.000338 0.004353 Step 87 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.887607E-05 | 0.100000E-04 | Ha | Yes | <-- DELOC | |F|max | 0.338367E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.435330E-02 | 0.944863E-02 | au | Yes | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion 30.85 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion -34.88 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion 31.36 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion -34.56 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion 30.97 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion -34.42 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Geometry optimization completed successfully in 87 steps. Final Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.943289 11.224515 9.386253 2 S 7.868593 12.310890 11.267234 3 Au 8.408561 9.782573 4.623505 4 S 6.891456 9.721394 2.727809 5 Au 9.531025 12.867365 7.030310 6 Au 11.342871 13.601663 9.021799 7 Au 7.596455 12.941071 5.013622 8 Au 7.681976 8.143394 6.980281 9 Au 6.142236 9.398767 8.944233 10 Au 8.689351 6.444346 5.019449 11 Au 12.302633 11.852796 7.103272 12 Au 14.730713 10.849477 7.768309 13 Au 11.803605 14.395530 6.302810 14 Au 13.761386 10.647672 5.077873 15 Au 7.205514 11.066018 7.009131 16 S 5.268121 8.178180 10.834077 17 S 15.015093 9.765657 3.205374 18 Au 12.747031 8.941434 7.040499 19 Au 11.557843 10.166971 9.422890 20 S 13.037267 10.637919 11.279943 21 Au 10.642910 11.498265 4.673500 22 S 11.333368 12.855068 2.781398 23 Au 12.434764 6.975538 8.996265 24 S 11.251432 16.580768 5.463064 25 S 10.739656 15.038047 10.869009 26 Au 10.457258 7.059488 7.055067 27 S 13.935363 6.794532 10.879815 28 Au 12.904426 6.210313 6.275076 29 S 15.076167 5.622545 5.426570 30 S 16.729124 9.847013 8.655191 31 Au 8.367183 5.468119 7.708602 32 S 6.500886 4.233231 8.592645 33 S 7.318216 5.858819 3.111139 34 S 7.782316 14.446472 3.129520 35 Au 9.323947 8.444324 9.385211 36 S 9.024502 6.930330 11.250919 37 Au 11.014857 8.711017 4.654248 38 S 11.854904 7.459143 2.751592 39 Au 6.888914 13.672006 7.699195 40 Au 5.247608 9.379481 6.215594 41 S 3.658508 7.788316 5.338411 42 S 6.746068 15.914924 8.548267 43 Au 5.869314 6.211473 9.694956 44 Au 5.486608 6.796359 4.245613 45 Au 8.749085 15.480782 9.696068 46 Au 9.481664 15.529550 4.330891 47 Au 15.332135 8.312492 9.754268 48 Au 15.060743 7.701640 4.329496 49 Au 11.216470 5.452627 3.799767 50 S 10.542860 3.384659 4.703938 51 Au 11.060269 3.719961 6.975559 52 Au 10.279298 5.265830 10.160971 53 S 11.598647 3.527455 9.260779 54 Au 13.369790 13.345794 3.846445 55 S 15.493348 13.792883 4.761439 56 Au 14.927462 14.010586 7.036758 57 Au 13.873668 12.557810 10.205218 58 S 14.765911 14.553204 9.319885 59 Au 5.466794 11.262563 3.790092 60 S 3.996279 12.870046 4.692892 61 Au 4.066569 12.294203 6.974308 62 Au 5.797389 12.137755 10.164337 63 S 3.639641 11.876498 9.251925 64 Au 9.984111 9.974619 7.024441 65 C 2.689132 8.569957 3.988642 66 C 7.122984 4.038148 3.268721 67 C 3.447480 8.331534 10.634861 68 C 7.096441 3.130633 9.934274 69 C 2.652921 13.325097 9.803462 70 C 2.304802 12.383696 4.170105 71 C 7.761477 10.729632 1.459969 72 C 7.782190 10.984978 12.538864 73 C 5.465102 15.973699 9.862982 74 C 11.796420 16.517788 10.601972 75 C 12.420172 17.048575 4.123882 76 C 6.293975 15.513542 3.276764 77 C 11.797747 11.617212 1.505308 78 C 15.934995 15.501319 4.248715 79 C 16.513580 14.633589 9.880861 80 C 11.912522 11.326606 12.561631 81 C 17.391704 10.910158 9.999143 82 C 14.720692 5.149942 10.656116 83 C 14.890716 4.385973 4.081369 84 C 16.692144 10.480912 3.433208 85 C 10.562671 7.706186 1.468043 86 C 11.761984 2.136478 4.133521 87 C 10.790911 1.955555 9.765999 88 C 10.181409 7.585039 12.521563 89 H 2.260680 7.774015 3.366085 90 H 3.316117 9.232025 3.378834 91 H 1.879849 9.141715 4.459519 92 H 6.937070 3.749743 4.309089 93 H 8.057127 3.578176 2.924003 94 H 6.286428 3.727470 2.630550 95 H 2.969919 7.586327 11.283690 96 H 3.149974 8.172506 9.592367 97 H 3.167422 9.345898 10.945006 98 H 7.525802 2.239637 9.459227 99 H 6.234278 2.838049 10.547385 100 H 7.851520 3.627767 10.555446 101 H 2.577995 13.281895 10.897365 102 H 1.655228 13.232479 9.355520 103 H 3.115884 14.266408 9.495184 104 H 2.063912 11.367014 4.490115 105 H 2.253705 12.458167 3.076373 106 H 1.602924 13.095468 4.622751 107 H 7.061364 10.926654 0.638092 108 H 8.602463 10.128223 1.093793 109 H 8.124353 11.674466 1.880146 110 H 8.790353 10.872207 12.956222 111 H 7.442620 10.036881 12.107282 112 H 7.090109 11.310094 13.325672 113 H 5.485604 15.066395 10.478947 114 H 4.491701 16.073458 9.365661 115 H 5.650054 16.857511 10.486500 116 H 11.801317 16.817301 9.548155 117 H 12.815908 16.256089 10.910927 118 H 11.406605 17.333070 11.224913 119 H 11.937708 17.809470 3.497427 120 H 12.699278 16.178664 3.516622 121 H 13.309810 17.477715 4.601917 122 H 5.437784 14.934444 2.909583 123 H 6.450946 16.400745 2.650901 124 H 6.117284 15.806374 4.317610 125 H 12.384380 12.124000 0.728672 126 H 10.863602 11.238348 1.072232 127 H 12.380689 10.795235 1.935719 128 H 16.002106 15.519556 3.153802 129 H 16.913655 15.733893 4.688035 130 H 15.190951 16.225058 4.592045 131 H 16.958384 15.538117 9.446605 132 H 17.075784 13.751786 9.563484 133 H 16.512471 14.706150 10.975845 134 H 11.388737 10.478990 13.021007 135 H 11.194352 12.030247 12.126835 136 H 12.524207 11.834533 13.318055 137 H 18.003115 11.688484 9.524982 138 H 18.025984 10.291602 10.647381 139 H 16.582678 11.364899 10.583689 140 H 14.988542 4.975888 9.608023 141 H 13.996829 4.391878 10.979971 142 H 15.616852 5.113433 11.288540 143 H 14.794504 3.401566 4.557128 144 H 15.798075 4.408883 3.464691 145 H 14.008653 4.596630 3.464349 146 H 16.653715 11.525033 3.099947 147 H 17.392487 9.908343 2.812205 148 H 16.998969 10.445600 4.484228 149 H 10.733276 6.979495 0.663455 150 H 10.685231 8.723822 1.078442 151 H 9.556239 7.577040 1.881677 152 H 11.691980 2.071685 3.040285 153 H 11.480338 1.175275 4.582122 154 H 12.780244 2.402709 4.429239 155 H 10.861752 1.877322 10.858333 156 H 11.344904 1.133776 9.295196 157 H 9.743451 1.928803 9.454627 158 H 11.170746 7.786884 12.095679 159 H 10.262892 6.843245 13.326415 160 H 9.739126 8.510153 12.911584 ---------------------------------------------------------------------- +++ Entering Properties Section +++ Message: License checkin of MS_dmol successful Message: DMol3 job finished successfully time all done 37.30m 2238.02s Peak memory usage: 1627824 kB on current thread (from 1620980 to 1647496 kB on other threads) DMol3.pl message: DMol3 job finished in 0 hr 42 min 12 sec.