Entering Gaussian System, Link 0=g09 Initial command: /cluster/software/VERSIONS/gaussian-g09d01/l1.exe "/work/jobs/25145439.d/Gau-29157.inp" -scrdir="/work/jobs/25145439.d/" Entering Link 1 = /cluster/software/VERSIONS/gaussian-g09d01/l1.exe PID= 29158. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 10-Jan-2019 ****************************************** %chk=/usit/abel/u1/lluisas/Hydrogenation/Amide/dmfHH_urea-9-tz.chk %nproc=16 Will use up to 16 processors via shared memory. %mem=48GB ---------------------------------------------------------------------- #p m06 gen temperature=373.15 pressure=30 SCRF=(SMD,Solvent=TetraHydro Furan) scf=(maxcyc=400,XQC) int=ultrafine ---------------------------------------------------------------------- 1/38=1,112=373150,113=30000/1; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,25=1,30=1,70=32201,72=20,74=-54,75=-5/1,2,3; 4//1; 5/5=2,7=400,8=3,13=1,38=5,53=20/2,8; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Thu Jan 10 15:55:35 2019, MaxMem= 6442450944 cpu: 1.6 (Enter /cluster/software/VERSIONS/gaussian-g09d01/l101.exe) -------------------------------------------- Benchmark H H Intermediate PBE(0) D3 singlet -------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.01904 -0.12039 0.0018 H 0.03634 1.64679 -0.26446 H 0.3293 -0.23855 0.46816 O -1.78386 -0.6469 -1.10393 O 0.92885 1.81595 -0.65537 N 1.39169 -0.35152 0.1536 C 2.14529 -1.0946 1.17633 H 1.80983 -2.13433 1.18125 H 3.21728 -1.0562 0.95026 H 1.95795 -0.64869 2.15782 C 1.47644 -0.98618 -1.17546 H 2.51971 -0.97646 -1.51278 H 1.11823 -2.01538 -1.0984 H 0.83767 -0.44127 -1.87221 N -1.06053 0.42741 0.77622 C 1.80487 1.0909 0.11773 H 2.81658 1.15472 -0.30302 H 1.82352 1.41644 1.17005 H -1.42557 0.73361 1.67557 N -3.33365 -0.13309 0.48051 H -3.59672 0.56941 1.16004 H -4.03202 -0.30041 -0.23262 NAtoms= 22 NQM= 22 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 1 1 16 16 14 12 1 1 1 AtmWgt= 12.0000000 1.0078250 1.0078250 15.9949146 15.9949146 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 0 1 1 0 0 2 0 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 0.0000000 0.0000000 0.4037610 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 1.0000000 1.0000000 8.0000000 8.0000000 7.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 12 1 1 1 14 12 1 1 1 14 AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 NucSpn= 0 1 1 1 2 0 1 1 1 2 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 0.4037610 0.0000000 2.7928460 2.7928460 2.7928460 0.4037610 AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 7.0000000 6.0000000 1.0000000 1.0000000 1.0000000 7.0000000 Atom 21 22 IAtWgt= 1 1 AtmWgt= 1.0078250 1.0078250 NucSpn= 1 1 AtZEff= 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 Leave Link 101 at Thu Jan 10 15:55:35 2019, MaxMem= 6442450944 cpu: 1.8 (Enter /cluster/software/VERSIONS/gaussian-g09d01/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.019043 -0.120390 0.001804 2 1 0 0.036344 1.646791 -0.264463 3 1 0 0.329301 -0.238548 0.468164 4 8 0 -1.783861 -0.646901 -1.103932 5 8 0 0.928852 1.815947 -0.655367 6 7 0 1.391693 -0.351516 0.153603 7 6 0 2.145294 -1.094603 1.176325 8 1 0 1.809834 -2.134328 1.181251 9 1 0 3.217283 -1.056198 0.950258 10 1 0 1.957951 -0.648693 2.157819 11 6 0 1.476440 -0.986176 -1.175460 12 1 0 2.519707 -0.976462 -1.512778 13 1 0 1.118227 -2.015376 -1.098395 14 1 0 0.837670 -0.441265 -1.872211 15 7 0 -1.060531 0.427405 0.776217 16 6 0 1.804869 1.090900 0.117732 17 1 0 2.816581 1.154715 -0.303021 18 1 0 1.823516 1.416440 1.170045 19 1 0 -1.425568 0.733612 1.675568 20 7 0 -3.333648 -0.133094 0.480512 21 1 0 -3.596718 0.569411 1.160038 22 1 0 -4.032016 -0.300413 -0.232624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 2.723682 0.000000 3 H 2.397118 2.043788 0.000000 4 O 1.247067 3.046125 2.665275 0.000000 5 O 3.587668 0.988934 2.417175 3.691293 0.000000 6 N 3.421927 2.450506 1.113727 3.428234 2.359354 7 C 4.435120 3.746836 2.128885 4.564895 3.647757 8 H 4.484121 4.419527 2.508875 4.511003 4.444544 9 H 5.403185 4.347421 3.039968 5.422053 4.008013 10 H 4.554557 3.850879 2.382363 4.963888 3.879112 11 C 3.788659 3.136289 2.139246 3.278687 2.902110 12 H 4.860768 3.821889 3.044097 4.335489 3.326187 13 H 3.826731 3.908629 2.496724 3.208562 3.861499 14 H 3.431574 2.754443 2.403516 2.739519 2.565936 15 N 1.348533 1.942435 1.571631 2.283046 2.816936 16 C 4.012850 1.892820 2.016813 4.170300 1.375057 17 H 5.010197 2.823711 2.953383 5.005132 2.030984 18 H 4.300220 2.303228 2.337584 4.737248 2.071753 19 H 1.970537 2.595150 2.341471 3.124070 3.485398 20 N 1.399110 3.883275 3.664487 2.275148 4.822643 21 H 2.075184 4.048344 4.067568 3.145064 5.032925 22 H 2.034558 4.510451 4.417694 2.435864 5.409982 6 7 8 9 10 6 N 0.000000 7 C 1.471752 0.000000 8 H 2.099838 1.092514 0.000000 9 H 2.112822 1.096240 1.787914 0.000000 10 H 2.103769 1.094195 1.784022 1.791698 0.000000 11 C 1.475257 2.447451 2.642630 2.748475 3.384745 12 H 2.107083 2.717612 3.017013 2.561155 3.727772 13 H 2.100170 2.660271 2.385216 3.085942 3.629861 14 H 2.102122 3.380873 3.624251 3.742597 4.187983 15 N 2.647219 3.571261 3.868530 4.531121 3.489706 16 C 1.500855 2.452128 3.396056 2.701489 2.685437 17 H 2.123098 2.774621 3.746252 2.572821 3.169426 18 H 2.084537 2.531584 3.550812 2.846899 2.293152 19 H 3.380952 4.042607 4.351696 5.028475 3.686670 20 N 4.741669 5.606020 5.563396 6.632306 5.574964 21 H 5.171582 5.978287 6.044953 7.008368 5.773534 22 H 5.437684 6.385533 6.284067 7.383953 6.458732 11 12 13 14 15 11 C 0.000000 12 H 1.096487 0.000000 13 H 1.092478 1.793098 0.000000 14 H 1.091062 1.801354 1.776325 0.000000 15 N 3.499068 4.475315 3.772047 3.372229 0.000000 16 C 2.468695 2.728286 3.405788 2.691259 3.014025 17 H 2.672179 2.468514 3.683273 2.987574 4.089710 18 H 3.375562 3.661721 4.173801 3.698416 3.074251 19 H 4.416750 5.353046 4.660762 4.369132 1.017766 20 N 5.158191 6.240692 5.084793 4.798976 2.359801 21 H 5.797528 6.851593 5.832011 5.466242 2.568994 22 H 5.630479 6.709762 5.496877 5.140226 3.221367 16 17 18 19 20 16 C 0.000000 17 H 1.097573 0.000000 18 H 1.101674 1.795718 0.000000 19 H 3.604196 4.699784 3.358326 0.000000 20 N 5.294726 6.332274 5.428890 2.412490 0.000000 21 H 5.525893 6.604054 5.486027 2.237549 1.012163 22 H 6.010635 7.001831 6.261176 3.391751 1.012065 21 22 21 H 0.000000 22 H 1.698701 0.000000 Stoichiometry C4H13N3O2 Framework group C1[X(C4H13N3O2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.019043 -0.120390 0.001804 2 1 0 0.036344 1.646791 -0.264463 3 1 0 0.329301 -0.238548 0.468164 4 8 0 -1.783861 -0.646901 -1.103932 5 8 0 0.928852 1.815947 -0.655367 6 7 0 1.391693 -0.351516 0.153603 7 6 0 2.145294 -1.094603 1.176325 8 1 0 1.809834 -2.134328 1.181251 9 1 0 3.217283 -1.056198 0.950258 10 1 0 1.957951 -0.648693 2.157819 11 6 0 1.476440 -0.986176 -1.175460 12 1 0 2.519707 -0.976462 -1.512778 13 1 0 1.118227 -2.015376 -1.098395 14 1 0 0.837670 -0.441265 -1.872211 15 7 0 -1.060531 0.427405 0.776217 16 6 0 1.804869 1.090900 0.117732 17 1 0 2.816581 1.154715 -0.303021 18 1 0 1.823516 1.416440 1.170045 19 1 0 -1.425568 0.733612 1.675568 20 7 0 -3.333648 -0.133094 0.480512 21 1 0 -3.596718 0.569411 1.160038 22 1 0 -4.032016 -0.300413 -0.232624 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3572897 0.8524537 0.8096599 Leave Link 202 at Thu Jan 10 15:55:35 2019, MaxMem= 6442450944 cpu: 0.1 (Enter /cluster/software/VERSIONS/gaussian-g09d01/l301.exe) General basis read from cards: (5D, 7F) Centers: 1 7 11 16 6 15 20 4 5 2 Centers: 3 8 9 10 12 13 14 17 18 19 Centers: 21 22 6-311+G** **** Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 285 symmetry adapted cartesian basis functions of A symmetry. There are 276 symmetry adapted basis functions of A symmetry. 276 basis functions, 428 primitive gaussians, 285 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 505.7145626011 Hartrees. IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 22 GePol: Total number of spheres = 22 GePol: Number of exposed spheres = 21 ( 95.45%) GePol: Number of points = 1630 GePol: Average weight of points = 0.12 GePol: Minimum weight of points = 0.18D-08 GePol: Maximum weight of points = 0.17992 GePol: Number of points with low weight = 86 GePol: Fraction of low-weight points (<1% of avg) = 5.28% GePol: Cavity surface area = 198.401 Ang**2 GePol: Cavity volume = 187.005 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0031159841 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 505.7114466170 Hartrees. Leave Link 301 at Thu Jan 10 15:55:35 2019, MaxMem= 6442450944 cpu: 1.8 (Enter /cluster/software/VERSIONS/gaussian-g09d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 276 RedAO= T EigKep= 1.63D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 285 285 285 285 285 MxSgAt= 22 MxSgA2= 22. Leave Link 302 at Thu Jan 10 15:55:36 2019, MaxMem= 6442450944 cpu: 5.9 (Enter /cluster/software/VERSIONS/gaussian-g09d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jan 10 15:55:36 2019, MaxMem= 6442450944 cpu: 0.8 (Enter /cluster/software/VERSIONS/gaussian-g09d01/l401.exe) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -474.700277043440 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Thu Jan 10 15:55:37 2019, MaxMem= 6442450944 cpu: 17.9 (Enter /cluster/software/VERSIONS/gaussian-g09d01/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 ints in memory in canonical form, NReq=742598257. IVT= 268921 IEndB= 268921 NGot= 6442450944 MDV= 5711549373 LenX= 5711549373 LenY= 5711467707 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Cycle 1 Pass 1 IDiag 1: Inv3: Mode=1 IEnd= 7970700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 601 53. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1613. Iteration 1 A^-1*A deviation from orthogonality is 4.68D-13 for 1067 955. E= -474.554033608576 DIIS: error= 2.68D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -474.554033608576 IErMin= 1 ErrMin= 2.68D-02 ErrMax= 2.68D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-01 BMatP= 3.49D-01 IDIUse=3 WtCom= 7.32D-01 WtEn= 2.68D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.277 Goal= None Shift= 0.000 GapD= 0.277 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.37D-02 MaxDP=1.16D+00 OVMax= 2.92D-01 Cycle 2 Pass 1 IDiag 1: E= -474.631652637855 Delta-E= -0.077619029278 Rises=F Damp=T DIIS: error= 8.14D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -474.631652637855 IErMin= 2 ErrMin= 8.14D-03 ErrMax= 8.14D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-02 BMatP= 3.49D-01 IDIUse=3 WtCom= 9.19D-01 WtEn= 8.14D-02 Coeff-Com: 0.175D+00 0.825D+00 Coeff-En: 0.325D+00 0.675D+00 Coeff: 0.187D+00 0.813D+00 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=6.37D-03 MaxDP=5.51D-01 DE=-7.76D-02 OVMax= 2.16D-01 Cycle 3 Pass 1 IDiag 1: E= -474.802483490102 Delta-E= -0.170830852247 Rises=F Damp=F DIIS: error= 8.73D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -474.802483490102 IErMin= 2 ErrMin= 8.14D-03 ErrMax= 8.73D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-02 BMatP= 3.43D-02 IDIUse=3 WtCom= 9.13D-01 WtEn= 8.73D-02 Coeff-Com: 0.478D-01 0.445D+00 0.507D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.436D-01 0.406D+00 0.550D+00 Gap= 0.231 Goal= None Shift= 0.000 RMSDP=7.75D-04 MaxDP=3.39D-02 DE=-1.71D-01 OVMax= 4.86D-02 Cycle 4 Pass 1 IDiag 1: E= -474.815478089946 Delta-E= -0.012994599844 Rises=F Damp=F DIIS: error= 3.69D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -474.815478089946 IErMin= 4 ErrMin= 3.69D-03 ErrMax= 3.69D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-03 BMatP= 2.14D-02 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.69D-02 Coeff-Com: -0.763D-02 0.992D-01 0.326D+00 0.583D+00 Coeff-En: 0.000D+00 0.000D+00 0.179D+00 0.821D+00 Coeff: -0.735D-02 0.956D-01 0.320D+00 0.592D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=2.97D-04 MaxDP=9.44D-03 DE=-1.30D-02 OVMax= 1.77D-02 Cycle 5 Pass 1 IDiag 1: E= -474.818566132914 Delta-E= -0.003088042968 Rises=F Damp=F DIIS: error= 7.91D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -474.818566132914 IErMin= 5 ErrMin= 7.91D-04 ErrMax= 7.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-04 BMatP= 4.42D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.91D-03 Coeff-Com: -0.589D-02 0.298D-01 0.136D+00 0.317D+00 0.523D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.584D-02 0.296D-01 0.135D+00 0.315D+00 0.527D+00 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=7.52D-05 MaxDP=2.46D-03 DE=-3.09D-03 OVMax= 5.52D-03 Cycle 6 Pass 1 IDiag 1: E= -474.818791225969 Delta-E= -0.000225093055 Rises=F Damp=F DIIS: error= 1.95D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -474.818791225969 IErMin= 6 ErrMin= 1.95D-04 ErrMax= 1.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-05 BMatP= 2.85D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.95D-03 Coeff-Com: -0.156D-02 0.324D-02 0.250D-01 0.766D-01 0.249D+00 0.648D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.156D-02 0.323D-02 0.249D-01 0.765D-01 0.249D+00 0.648D+00 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=2.17D-05 MaxDP=5.44D-04 DE=-2.25D-04 OVMax= 1.12D-03 Cycle 7 Pass 1 IDiag 1: E= -474.818805608300 Delta-E= -0.000014382331 Rises=F Damp=F DIIS: error= 9.71D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -474.818805608300 IErMin= 7 ErrMin= 9.71D-05 ErrMax= 9.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-06 BMatP= 1.87D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.317D-03-0.901D-03 0.283D-02 0.154D-01 0.903D-01 0.334D+00 Coeff-Com: 0.558D+00 Coeff: -0.317D-03-0.901D-03 0.283D-02 0.154D-01 0.903D-01 0.334D+00 Coeff: 0.558D+00 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=6.25D-06 MaxDP=2.50D-04 DE=-1.44D-05 OVMax= 3.57D-04 Cycle 8 Pass 1 IDiag 1: E= -474.818807301502 Delta-E= -0.000001693203 Rises=F Damp=F DIIS: error= 1.91D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -474.818807301502 IErMin= 8 ErrMin= 1.91D-05 ErrMax= 1.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-07 BMatP= 2.21D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.160D-03-0.626D-03-0.197D-02-0.485D-02-0.110D-03 0.351D-01 Coeff-Com: 0.215D+00 0.758D+00 Coeff: 0.160D-03-0.626D-03-0.197D-02-0.485D-02-0.110D-03 0.351D-01 Coeff: 0.215D+00 0.758D+00 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=3.08D-06 MaxDP=9.01D-05 DE=-1.69D-06 OVMax= 9.63D-05 Cycle 9 Pass 1 IDiag 1: E= -474.818807414621 Delta-E= -0.000000113119 Rises=F Damp=F DIIS: error= 5.98D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -474.818807414621 IErMin= 9 ErrMin= 5.98D-06 ErrMax= 5.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-08 BMatP= 1.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.707D-04-0.199D-03-0.936D-03-0.258D-02-0.294D-02 0.368D-02 Coeff-Com: 0.715D-01 0.338D+00 0.593D+00 Coeff: 0.707D-04-0.199D-03-0.936D-03-0.258D-02-0.294D-02 0.368D-02 Coeff: 0.715D-01 0.338D+00 0.593D+00 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=6.97D-07 MaxDP=2.05D-05 DE=-1.13D-07 OVMax= 2.83D-05 Cycle 10 Pass 1 IDiag 1: E= -474.818807421817 Delta-E= -0.000000007196 Rises=F Damp=F DIIS: error= 2.43D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -474.818807421817 IErMin=10 ErrMin= 2.43D-06 ErrMax= 2.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-09 BMatP= 1.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.397D-05 0.604D-05-0.142D-03-0.377D-03-0.150D-02-0.567D-02 Coeff-Com: -0.908D-02 0.215D-01 0.322D+00 0.673D+00 Coeff: -0.397D-05 0.604D-05-0.142D-03-0.377D-03-0.150D-02-0.567D-02 Coeff: -0.908D-02 0.215D-01 0.322D+00 0.673D+00 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=3.18D-07 MaxDP=9.44D-06 DE=-7.20D-09 OVMax= 9.71D-06 Cycle 11 Pass 1 IDiag 1: E= -474.818807423668 Delta-E= -0.000000001850 Rises=F Damp=F DIIS: error= 2.86D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -474.818807423668 IErMin=11 ErrMin= 2.86D-07 ErrMax= 2.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D-11 BMatP= 2.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.568D-05 0.139D-04 0.388D-05 0.369D-04-0.260D-03-0.176D-02 Coeff-Com: -0.643D-02-0.112D-01 0.662D-01 0.209D+00 0.745D+00 Coeff: -0.568D-05 0.139D-04 0.388D-05 0.369D-04-0.260D-03-0.176D-02 Coeff: -0.643D-02-0.112D-01 0.662D-01 0.209D+00 0.745D+00 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=6.41D-08 MaxDP=1.63D-06 DE=-1.85D-09 OVMax= 2.53D-06 Cycle 12 Pass 1 IDiag 1: E= -474.818807423707 Delta-E= -0.000000000039 Rises=F Damp=F DIIS: error= 1.40D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -474.818807423707 IErMin=12 ErrMin= 1.40D-07 ErrMax= 1.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.89D-12 BMatP= 5.26D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-05 0.599D-05 0.878D-05 0.332D-04-0.401D-04-0.452D-03 Coeff-Com: -0.228D-02-0.639D-02 0.833D-02 0.504D-01 0.342D+00 0.609D+00 Coeff: -0.184D-05 0.599D-05 0.878D-05 0.332D-04-0.401D-04-0.452D-03 Coeff: -0.228D-02-0.639D-02 0.833D-02 0.504D-01 0.342D+00 0.609D+00 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=1.48D-08 MaxDP=5.78D-07 DE=-3.92D-11 OVMax= 5.39D-07 Cycle 13 Pass 1 IDiag 1: E= -474.818807423695 Delta-E= 0.000000000012 Rises=F Damp=F DIIS: error= 3.75D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -474.818807423707 IErMin=13 ErrMin= 3.75D-08 ErrMax= 3.75D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.06D-13 BMatP= 8.89D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-06 0.375D-06 0.343D-05 0.810D-05 0.112D-04 0.169D-04 Coeff-Com: -0.132D-03-0.115D-02-0.443D-02-0.446D-02 0.402D-01 0.227D+00 Coeff-Com: 0.743D+00 Coeff: 0.112D-06 0.375D-06 0.343D-05 0.810D-05 0.112D-04 0.169D-04 Coeff: -0.132D-03-0.115D-02-0.443D-02-0.446D-02 0.402D-01 0.227D+00 Coeff: 0.743D+00 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=5.63D-09 MaxDP=2.04D-07 DE= 1.16D-11 OVMax= 1.68D-07 Error on total polarization charges = 0.02657 SCF Done: E(RM06) = -474.818807424 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0036 KE= 4.731203926582D+02 PE=-2.123119888371D+03 EE= 6.694692416717D+02 SMD-CDS (non-electrostatic) energy (kcal/mol) = -1.96 (included in total energy above) Leave Link 502 at Thu Jan 10 15:56:30 2019, MaxMem= 6442450944 cpu: 639.8 (Enter /cluster/software/VERSIONS/gaussian-g09d01/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Thu Jan 10 15:56:31 2019, MaxMem= 6442450944 cpu: 0.0 (Enter /cluster/software/VERSIONS/gaussian-g09d01/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21193 -19.13297 -14.46135 -14.36918 -14.32264 Alpha occ. eigenvalues -- -10.32731 -10.32225 -10.27542 -10.26628 -1.07735 Alpha occ. eigenvalues -- -1.02237 -0.98611 -0.89197 -0.83170 -0.74267 Alpha occ. eigenvalues -- -0.72335 -0.65790 -0.56409 -0.55015 -0.54415 Alpha occ. eigenvalues -- -0.51948 -0.50724 -0.49209 -0.47055 -0.45417 Alpha occ. eigenvalues -- -0.42504 -0.41541 -0.41115 -0.40277 -0.39704 Alpha occ. eigenvalues -- -0.39012 -0.37011 -0.31129 -0.28193 -0.26985 Alpha occ. eigenvalues -- -0.24913 -0.23751 Alpha virt. eigenvalues -- -0.02205 -0.01246 -0.00710 -0.00652 0.01254 Alpha virt. eigenvalues -- 0.01854 0.02200 0.02518 0.02800 0.04005 Alpha virt. eigenvalues -- 0.04870 0.05902 0.06354 0.07078 0.07811 Alpha virt. eigenvalues -- 0.08542 0.09594 0.10290 0.11986 0.12569 Alpha virt. eigenvalues -- 0.12934 0.13566 0.13992 0.14997 0.15562 Alpha virt. eigenvalues -- 0.16676 0.17080 0.17731 0.18169 0.18782 Alpha virt. eigenvalues -- 0.19797 0.20084 0.21350 0.21440 0.22124 Alpha virt. eigenvalues -- 0.22333 0.22792 0.23378 0.23498 0.23864 Alpha virt. eigenvalues -- 0.24897 0.25475 0.26229 0.27212 0.28270 Alpha virt. eigenvalues -- 0.29065 0.29457 0.30338 0.30856 0.31474 Alpha virt. eigenvalues -- 0.33085 0.35239 0.36587 0.38006 0.38714 Alpha virt. eigenvalues -- 0.40194 0.42920 0.45679 0.47691 0.49045 Alpha virt. eigenvalues -- 0.49446 0.50539 0.51759 0.52468 0.54225 Alpha virt. eigenvalues -- 0.55327 0.56065 0.56386 0.58381 0.59700 Alpha virt. eigenvalues -- 0.61217 0.62224 0.62825 0.64464 0.65354 Alpha virt. eigenvalues -- 0.67963 0.69026 0.69788 0.70516 0.70705 Alpha virt. eigenvalues -- 0.72173 0.73921 0.78375 0.79120 0.79630 Alpha virt. eigenvalues -- 0.81112 0.81691 0.84889 0.85708 0.87772 Alpha virt. eigenvalues -- 0.91091 0.92576 0.97913 0.98922 0.99528 Alpha virt. eigenvalues -- 1.03501 1.07982 1.11056 1.12614 1.14775 Alpha virt. eigenvalues -- 1.15181 1.16767 1.20155 1.20476 1.21902 Alpha virt. eigenvalues -- 1.24885 1.27856 1.30886 1.31883 1.34603 Alpha virt. eigenvalues -- 1.38197 1.41847 1.42133 1.44656 1.45942 Alpha virt. eigenvalues -- 1.46628 1.48749 1.49962 1.51452 1.53365 Alpha virt. eigenvalues -- 1.54605 1.55581 1.57271 1.58682 1.59603 Alpha virt. eigenvalues -- 1.60640 1.62178 1.63359 1.65076 1.66328 Alpha virt. eigenvalues -- 1.67589 1.70410 1.73227 1.74157 1.75666 Alpha virt. eigenvalues -- 1.79939 1.81302 1.82010 1.82422 1.84837 Alpha virt. eigenvalues -- 1.86081 1.87190 1.88596 1.89720 1.94824 Alpha virt. eigenvalues -- 1.97930 2.02917 2.05398 2.06189 2.07144 Alpha virt. eigenvalues -- 2.09635 2.10452 2.11569 2.14153 2.15640 Alpha virt. eigenvalues -- 2.18400 2.27823 2.31375 2.33290 2.34490 Alpha virt. eigenvalues -- 2.35070 2.37553 2.41809 2.43622 2.43950 Alpha virt. eigenvalues -- 2.45583 2.48058 2.49792 2.53185 2.54268 Alpha virt. eigenvalues -- 2.54778 2.58056 2.58475 2.59101 2.60462 Alpha virt. eigenvalues -- 2.62900 2.64305 2.64955 2.67226 2.70597 Alpha virt. eigenvalues -- 2.72836 2.76386 2.78886 2.80319 2.82184 Alpha virt. eigenvalues -- 2.84446 2.89450 2.90905 2.95212 2.95847 Alpha virt. eigenvalues -- 2.96666 3.01085 3.03821 3.07666 3.09395 Alpha virt. eigenvalues -- 3.15180 3.20914 3.22624 3.31696 3.32956 Alpha virt. eigenvalues -- 3.36478 3.39233 3.45595 3.47760 3.53682 Alpha virt. eigenvalues -- 3.62144 3.64200 3.65165 3.68159 3.70194 Alpha virt. eigenvalues -- 3.73362 3.75515 3.86918 3.95041 4.00324 Alpha virt. eigenvalues -- 4.01653 4.02444 4.42629 4.69785 4.71968 Alpha virt. eigenvalues -- 4.73439 4.79443 4.83440 5.07560 5.09393 Alpha virt. eigenvalues -- 5.12513 5.26954 5.44217 5.69250 5.80929 Alpha virt. eigenvalues -- 23.77995 23.82841 23.88897 23.91827 35.44891 Alpha virt. eigenvalues -- 35.56510 35.68293 49.89991 49.99269 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.884173 0.004793 -0.006469 0.535771 0.010061 0.031940 2 H 0.004793 0.357512 0.002171 0.005195 0.297913 -0.000392 3 H -0.006469 0.002171 0.360739 0.022540 -0.014389 0.291822 4 O 0.535771 0.005195 0.022540 8.407439 -0.008303 0.038032 5 O 0.010061 0.297913 -0.014389 -0.008303 7.963960 -0.054501 6 N 0.031940 -0.000392 0.291822 0.038032 -0.054501 7.153616 7 C 0.002984 -0.001175 -0.028157 0.012577 0.018497 0.155767 8 H 0.000256 0.000010 -0.010854 -0.000392 -0.000646 -0.041673 9 H 0.000523 0.000139 0.004599 0.000004 -0.000095 -0.023078 10 H -0.000071 0.000353 -0.006721 -0.000031 -0.000061 -0.032375 11 C -0.022730 -0.008581 -0.063678 -0.021464 0.014346 0.095949 12 H 0.001179 0.000542 0.004090 0.001815 -0.007118 0.009522 13 H -0.001304 -0.000232 -0.011041 -0.006893 -0.000099 -0.037647 14 H -0.003140 -0.004783 -0.003592 -0.007172 0.021592 -0.058621 15 N 0.105830 0.015301 0.047791 -0.253601 -0.056831 -0.276821 16 C -0.017315 -0.019186 -0.052555 -0.010529 0.241778 0.192839 17 H -0.001471 0.004683 0.005245 0.000095 -0.054055 -0.019350 18 H 0.003208 -0.002220 -0.018420 -0.000580 -0.053860 -0.022649 19 H 0.014373 0.002196 -0.004188 0.014120 0.002286 0.020470 20 N 0.208581 -0.001230 0.012574 -0.209418 -0.001198 -0.008020 21 H 0.009104 -0.000260 -0.000088 0.011111 0.000193 -0.000490 22 H -0.006348 0.000063 -0.000365 0.009981 0.000098 0.000403 7 8 9 10 11 12 1 C 0.002984 0.000256 0.000523 -0.000071 -0.022730 0.001179 2 H -0.001175 0.000010 0.000139 0.000353 -0.008581 0.000542 3 H -0.028157 -0.010854 0.004599 -0.006721 -0.063678 0.004090 4 O 0.012577 -0.000392 0.000004 -0.000031 -0.021464 0.001815 5 O 0.018497 -0.000646 -0.000095 -0.000061 0.014346 -0.007118 6 N 0.155767 -0.041673 -0.023078 -0.032375 0.095949 0.009522 7 C 5.319646 0.403297 0.415497 0.392321 -0.133398 -0.001042 8 H 0.403297 0.456941 -0.025046 -0.015154 -0.005207 -0.000939 9 H 0.415497 -0.025046 0.467278 -0.025047 -0.019966 0.003157 10 H 0.392321 -0.015154 -0.025047 0.467644 0.027020 -0.000411 11 C -0.133398 -0.005207 -0.019966 0.027020 5.445827 0.390636 12 H -0.001042 -0.000939 0.003157 -0.000411 0.390636 0.465218 13 H -0.018863 0.004670 -0.000730 0.000427 0.422047 -0.025725 14 H 0.013392 0.000381 -0.000552 -0.000257 0.400079 -0.024887 15 N 0.002520 0.001885 -0.003311 0.007670 0.073128 -0.005869 16 C -0.197601 0.020240 -0.001537 -0.026170 -0.194655 -0.017448 17 H -0.002137 -0.000755 0.001990 -0.000164 -0.020816 0.000842 18 H 0.013702 0.000746 -0.001423 0.007177 0.030727 0.000017 19 H 0.000492 0.000038 0.000053 -0.000489 -0.004213 0.000029 20 N 0.005180 0.000069 -0.000023 0.000181 -0.002440 0.000016 21 H -0.000097 -0.000002 0.000000 -0.000004 0.000376 0.000000 22 H -0.000206 -0.000001 0.000000 0.000000 -0.000139 0.000000 13 14 15 16 17 18 1 C -0.001304 -0.003140 0.105830 -0.017315 -0.001471 0.003208 2 H -0.000232 -0.004783 0.015301 -0.019186 0.004683 -0.002220 3 H -0.011041 -0.003592 0.047791 -0.052555 0.005245 -0.018420 4 O -0.006893 -0.007172 -0.253601 -0.010529 0.000095 -0.000580 5 O -0.000099 0.021592 -0.056831 0.241778 -0.054055 -0.053860 6 N -0.037647 -0.058621 -0.276821 0.192839 -0.019350 -0.022649 7 C -0.018863 0.013392 0.002520 -0.197601 -0.002137 0.013702 8 H 0.004670 0.000381 0.001885 0.020240 -0.000755 0.000746 9 H -0.000730 -0.000552 -0.003311 -0.001537 0.001990 -0.001423 10 H 0.000427 -0.000257 0.007670 -0.026170 -0.000164 0.007177 11 C 0.422047 0.400079 0.073128 -0.194655 -0.020816 0.030727 12 H -0.025725 -0.024887 -0.005869 -0.017448 0.000842 0.000017 13 H 0.449639 -0.013043 0.003768 0.020554 -0.000399 -0.000214 14 H -0.013043 0.452089 0.012826 -0.006555 -0.001450 0.000399 15 N 0.003768 0.012826 8.293284 -0.017166 0.001143 -0.006174 16 C 0.020554 -0.006555 -0.017166 5.442041 0.423138 0.364929 17 H -0.000399 -0.001450 0.001143 0.423138 0.472278 -0.031682 18 H -0.000214 0.000399 -0.006174 0.364929 -0.031682 0.517650 19 H 0.000010 -0.000020 0.241074 0.006052 -0.000006 -0.000127 20 N -0.000302 -0.000444 -0.335802 -0.006353 -0.000034 -0.000183 21 H 0.000004 0.000010 0.016039 0.000051 0.000001 0.000012 22 H -0.000005 0.000007 0.018391 0.000316 0.000000 -0.000001 19 20 21 22 1 C 0.014373 0.208581 0.009104 -0.006348 2 H 0.002196 -0.001230 -0.000260 0.000063 3 H -0.004188 0.012574 -0.000088 -0.000365 4 O 0.014120 -0.209418 0.011111 0.009981 5 O 0.002286 -0.001198 0.000193 0.000098 6 N 0.020470 -0.008020 -0.000490 0.000403 7 C 0.000492 0.005180 -0.000097 -0.000206 8 H 0.000038 0.000069 -0.000002 -0.000001 9 H 0.000053 -0.000023 0.000000 0.000000 10 H -0.000489 0.000181 -0.000004 0.000000 11 C -0.004213 -0.002440 0.000376 -0.000139 12 H 0.000029 0.000016 0.000000 0.000000 13 H 0.000010 -0.000302 0.000004 -0.000005 14 H -0.000020 -0.000444 0.000010 0.000007 15 N 0.241074 -0.335802 0.016039 0.018391 16 C 0.006052 -0.006353 0.000051 0.000316 17 H -0.000006 -0.000034 0.000001 0.000000 18 H -0.000127 -0.000183 0.000012 -0.000001 19 H 0.471294 -0.006294 -0.000892 0.000470 20 N -0.006294 7.173168 0.305868 0.332748 21 H -0.000892 0.305868 0.412430 -0.023034 22 H 0.000470 0.332748 -0.023034 0.386768 Mulliken charges: 1 1 C 0.246072 2 H 0.347188 3 H 0.468944 4 O -0.540297 5 O -0.319567 6 N -0.414741 7 C -0.373196 8 H 0.212134 9 H 0.207569 10 H 0.204163 11 C -0.402848 12 H 0.206377 13 H 0.215381 14 H 0.223741 15 N -0.885076 16 C -0.144868 17 H 0.222903 18 H 0.198965 19 H 0.243274 20 N -0.466643 21 H 0.269669 22 H 0.280854 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.246072 4 O -0.540297 5 O 0.027621 6 N 0.054203 7 C 0.250670 11 C 0.242651 15 N -0.641801 16 C 0.277000 20 N 0.083880 Electronic spatial extent (au): = 1586.7967 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.0232 Y= -0.6803 Z= 4.5094 Tot= 7.5549 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3613 YY= -60.0526 ZZ= -57.6768 XY= -11.0746 XZ= -2.5151 YZ= 2.6991 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.0022 YY= -6.6890 ZZ= -4.3132 XY= -11.0746 XZ= -2.5151 YZ= 2.6991 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.8183 YYY= -11.8573 ZZZ= 11.2309 XYY= 5.5583 XXY= 15.2046 XXZ= 11.5758 XZZ= 9.2632 YZZ= 3.0806 YYZ= 8.0746 XYZ= -0.9179 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1100.8743 YYYY= -391.6238 ZZZZ= -303.9562 XXXY= -53.1203 XXXZ= -5.0490 YYYX= -24.0824 YYYZ= 8.4536 ZZZX= -12.8335 ZZZY= 6.4147 XXYY= -295.0899 XXZZ= -272.7499 YYZZ= -117.5435 XXYZ= 17.2072 YYXZ= 6.2534 ZZXY= -23.3985 N-N= 5.057114466170D+02 E-N=-2.123119883806D+03 KE= 4.731203926582D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Jan 10 15:56:32 2019, MaxMem= 6442450944 cpu: 4.4 (Enter /cluster/software/VERSIONS/gaussian-g09d01/l9999.exe) 1\1\GINC-COMPUTE-3-6\SP\RM06\Gen\C4H13N3O2\LLUISAS\10-Jan-2019\0\\#p m 06 gen temperature=373.15 pressure=30 SCRF=(SMD,Solvent=TetraHydroFura n) scf=(maxcyc=400,XQC) int=ultrafine\\Benchmark H H Intermediate PBE( 0) D3 singlet\\0,1\C,0,-2.019043,-0.12039,0.001804\H,0,0.036344,1.6467 91,-0.264463\H,0,0.329301,-0.238548,0.468164\O,0,-1.783861,-0.646901,- 1.103932\O,0,0.928852,1.815947,-0.655367\N,0,1.391693,-0.351516,0.1536 03\C,0,2.145294,-1.094603,1.176325\H,0,1.809834,-2.134328,1.181251\H,0 ,3.217283,-1.056198,0.950258\H,0,1.957951,-0.648693,2.157819\C,0,1.476 44,-0.986176,-1.17546\H,0,2.519707,-0.976462,-1.512778\H,0,1.118227,-2 .015376,-1.098395\H,0,0.83767,-0.441265,-1.872211\N,0,-1.060531,0.4274 05,0.776217\C,0,1.804869,1.0909,0.117732\H,0,2.816581,1.154715,-0.3030 21\H,0,1.823516,1.41644,1.170045\H,0,-1.425568,0.733612,1.675568\N,0,- 3.333648,-0.133094,0.480512\H,0,-3.596718,0.569411,1.160038\H,0,-4.032 016,-0.300413,-0.232624\\Version=ES64L-G09RevD.01\State=1-A\HF=-474.81 88074\RMSD=5.630e-09\Dipole=2.3697142,-0.2676523,1.7741306\Quadrupole= 8.179896,-4.973132,-3.206764,-8.2336645,-1.8698936,2.0066965\PG=C01 [X (C4H13N3O2)]\\@ ASKING DUMB QUESTIONS IS EASIER THAN CORECTING DUMB MISTAKES. Job cpu time: 0 days 0 hours 11 minutes 15.8 seconds. File lengths (MBytes): RWF= 121 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 10 15:56:32 2019.