Entering Gaussian System, Link 0=g16 Input=1-DC-MBI-UNIT-ASS.gjf Output=1-DC-MBI-UNIT-ASS.log Initial command: /opt/ohpc/pub/apps/gaussian/16b01/g16/l1.exe "/scratch/local/Gau-17233.inp" -scrdir="/scratch/local/" Entering Link 1 = /opt/ohpc/pub/apps/gaussian/16b01/g16/l1.exe PID= 17234. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 16-Nov-2022 ****************************************** %mem=42GB %Nprocs=20 Will use up to 20 processors via shared memory. ---------------------------------------------------------- #p cam-b3lyp/aug-cc-pVDZ POP=CHELPG density=current NoSymm ---------------------------------------------------------- 1/30=1,38=1,172=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=16,7=10,11=2,25=1,30=1,74=-40/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,15=8,20=3,22=-1,28=1/1,2; 99/5=1,9=1/99; Leave Link 1 at Wed Nov 16 10:43:17 2022, MaxMem= 5637144576 cpu: 1.9 elap: 0.2 (Enter /opt/ohpc/pub/apps/gaussian/16b01/g16/l101.exe) ------------------------- DAST UAEnvolvida passo 15 ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 0.52951 -1.62665 1.24734 Cl 0.36293 -1.51156 4.37537 N 3.70316 2.47026 1.67928 N 3.58214 2.53111 3.90653 C 4.1125 3.08953 2.78251 C 5.073 4.21889 2.80434 C 2.86041 1.45634 2.12431 C 2.79065 1.4916 3.51764 C 2.01966 0.58686 4.23407 C 1.33268 -0.36792 3.53324 C 1.40387 -0.4174 2.12743 C 2.1713 0.49075 1.40373 H 2.22113 0.45152 0.47623 H 1.97054 0.6278 5.16261 H 3.80155 2.76937 4.72069 H 5.68239 4.10686 3.53844 H 4.5946 5.04458 2.90832 H 5.56563 4.23595 1.98082 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 NAtoms= 18 NQM= 18 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= 35 35 14 14 12 12 12 12 12 12 AtmWgt= 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 NucSpn= 3 3 2 2 0 0 0 0 0 0 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= -8.1650000 -8.1650000 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.8218740 0.8218740 0.4037610 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtZNuc= 17.0000000 17.0000000 7.0000000 7.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 Atom 11 12 13 14 15 16 17 18 IAtWgt= 12 12 1 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 1 1 1 1 1 1 AtZEff= -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 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Wed Nov 16 10:43:18 2022, MaxMem= 5637144576 cpu: 1.8 elap: 0.2 (Enter /opt/ohpc/pub/apps/gaussian/16b01/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.529511 -1.626652 1.247344 2 17 0 0.362927 -1.511555 4.375374 3 7 0 3.703161 2.470259 1.679277 4 7 0 3.582138 2.531106 3.906529 5 6 0 4.112504 3.089530 2.782505 6 6 0 5.072999 4.218889 2.804341 7 6 0 2.860414 1.456338 2.124311 8 6 0 2.790648 1.491595 3.517643 9 6 0 2.019660 0.586857 4.234066 10 6 0 1.332677 -0.367923 3.533240 11 6 0 1.403867 -0.417396 2.127431 12 6 0 2.171295 0.490754 1.403730 13 1 0 2.221128 0.451516 0.476228 14 1 0 1.970539 0.627801 5.162607 15 1 0 3.801546 2.769374 4.720692 16 1 0 5.682386 4.106863 3.538439 17 1 0 4.594603 5.044583 2.908321 18 1 0 5.565634 4.235948 1.980819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.134576 0.000000 3 N 5.200317 5.854993 0.000000 4 N 5.803167 5.189050 2.231367 0.000000 5 C 6.118573 6.145449 1.329726 1.362555 0.000000 6 C 7.565572 7.582276 2.489966 2.507209 1.482727 7 C 3.963207 4.484765 1.391515 2.202797 2.160617 8 C 4.471069 3.955811 2.273775 1.363184 2.200256 9 C 4.005081 2.677324 3.592816 2.515695 3.570770 10 C 2.730347 1.719738 4.136623 3.688331 4.499447 11 C 1.732441 2.708134 3.718353 4.074766 4.479327 12 C 2.683900 4.013739 2.518130 3.523850 3.524620 13 H 2.788363 4.744460 2.778322 4.236037 3.981876 14 H 4.742194 2.789444 4.304674 2.792410 4.038937 15 H 6.488097 5.501790 3.057671 0.876227 1.988910 16 H 8.042041 7.782270 3.170534 2.651328 2.017655 17 H 7.986814 7.939916 2.988706 2.887745 2.017543 18 H 7.763414 8.113929 2.584065 3.247938 2.017068 6 7 8 9 10 6 C 0.000000 7 C 3.604117 0.000000 8 C 3.627128 1.395523 0.000000 9 C 4.955668 2.431857 1.387889 0.000000 10 C 5.963233 2.765319 2.362992 1.369200 0.000000 11 C 5.951124 2.373272 2.738631 2.413635 1.408480 12 C 4.927534 1.387975 2.419485 2.836024 2.444467 13 H 5.267483 2.033355 3.264402 3.765668 3.287271 14 H 5.299301 3.272552 2.030917 0.930740 2.013249 15 H 2.718472 3.057938 2.025330 2.859249 4.165092 16 H 0.960626 4.121719 3.899001 5.127368 6.240489 17 H 0.959919 4.061722 4.031036 5.315943 6.350268 18 H 0.959775 3.881370 4.194502 5.564793 6.443878 11 12 13 14 15 11 C 0.000000 12 C 1.391914 0.000000 13 H 2.037006 0.929668 0.000000 14 H 3.259731 3.766728 4.696384 0.000000 15 H 4.757034 4.341896 5.087795 2.852054 0.000000 16 H 6.384793 5.473663 5.892283 5.340375 2.593098 17 H 6.373680 5.373414 5.713556 5.610301 3.014997 18 H 6.244630 5.087342 5.269861 6.005598 3.573479 16 17 18 16 H 0.000000 17 H 1.568324 0.000000 18 H 1.567314 1.567499 0.000000 Symmetry turned off by external request. Stoichiometry C8H6Cl2N2 Framework group C1[X(C8H6Cl2N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7084129 0.4124602 0.3328113 Leave Link 202 at Wed Nov 16 10:43:18 2022, MaxMem= 5637144576 cpu: 1.5 elap: 0.1 (Enter /opt/ohpc/pub/apps/gaussian/16b01/g16/l301.exe) Standard basis: Aug-CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 40 primitive shells out of 398 were deleted. 338 basis functions, 658 primitive gaussians, 362 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 835.4499809625 Hartrees. IExCor=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 HFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 DFx wShort= 0.000000 wLong= 0.330000 cFull= 0.190000 cShort= 0.000000 cLong= 0.460000 NAtoms= 18 NActive= 18 NUniq= 18 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 off. Leave Link 301 at Wed Nov 16 10:43:18 2022, MaxMem= 5637144576 cpu: 1.5 elap: 0.2 (Enter /opt/ohpc/pub/apps/gaussian/16b01/g16/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= 338 RedAO= T EigKep= 1.82D-06 NBF= 338 NBsUse= 337 1.00D-06 EigRej= 8.38D-07 NBFU= 337 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= 361 361 361 361 361 MxSgAt= 18 MxSgA2= 18. Leave Link 302 at Wed Nov 16 10:43:20 2022, MaxMem= 5637144576 cpu: 24.4 elap: 2.3 (Enter /opt/ohpc/pub/apps/gaussian/16b01/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Nov 16 10:43:20 2022, MaxMem= 5637144576 cpu: 2.6 elap: 0.2 (Enter /opt/ohpc/pub/apps/gaussian/16b01/g16/l401.exe) ExpMin= 2.97D-02 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor=20419 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 Symmetry not used in FoFCou. Harris En= -1308.35056237338 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Wed Nov 16 10:43:23 2022, MaxMem= 5637144576 cpu: 40.1 elap: 2.3 (Enter /opt/ohpc/pub/apps/gaussian/16b01/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 5637144576 LenX= 5636872714 LenY= 5636741229 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. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -1337.73360526009 DIIS: error= 2.76D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1337.73360526009 IErMin= 1 ErrMin= 2.76D-02 ErrMax= 2.76D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-01 BMatP= 5.55D-01 IDIUse=3 WtCom= 7.24D-01 WtEn= 2.76D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.388 Goal= None Shift= 0.000 GapD= 0.388 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=8.43D-02 MaxDP=6.78D+00 OVMax= 2.28D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 1.51D-02 CP: 8.60D-01 E= -1337.93790506986 Delta-E= -0.204299809770 Rises=F Damp=T DIIS: error= 7.69D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1337.93790506986 IErMin= 2 ErrMin= 7.69D-03 ErrMax= 7.69D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-02 BMatP= 5.55D-01 IDIUse=3 WtCom= 9.23D-01 WtEn= 7.69D-02 Coeff-Com: -0.162D+00 0.116D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.150D+00 0.115D+01 Gap= 0.388 Goal= None Shift= 0.000 RMSDP=3.72D-02 MaxDP=2.98D+00 DE=-2.04D-01 OVMax= 1.48D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.13D-02 CP: 7.35D-01 9.54D-01 E= -1338.12177874285 Delta-E= -0.183873672995 Rises=F Damp=F DIIS: error= 4.05D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1338.12177874285 IErMin= 3 ErrMin= 4.05D-03 ErrMax= 4.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-02 BMatP= 5.37D-02 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.05D-02 Coeff-Com: -0.128D+00 0.435D+00 0.694D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.123D+00 0.417D+00 0.706D+00 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=5.34D-03 MaxDP=2.22D-01 DE=-1.84D-01 OVMax= 4.17D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.25D-03 CP: 7.24D-01 1.13D+00 7.49D-01 E= -1338.13580118171 Delta-E= -0.014022438855 Rises=F Damp=F DIIS: error= 1.68D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1338.13580118171 IErMin= 4 ErrMin= 1.68D-03 ErrMax= 1.68D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-03 BMatP= 1.66D-02 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.68D-02 Coeff-Com: -0.416D-01 0.886D-01 0.342D+00 0.611D+00 Coeff-En: 0.000D+00 0.000D+00 0.746D-01 0.925D+00 Coeff: -0.409D-01 0.871D-01 0.337D+00 0.616D+00 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=1.11D-03 MaxDP=7.58D-02 DE=-1.40D-02 OVMax= 1.60D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 6.66D-04 CP: 7.23D-01 1.11D+00 7.97D-01 7.61D-01 E= -1338.13846012744 Delta-E= -0.002658945732 Rises=F Damp=F DIIS: error= 5.08D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1338.13846012744 IErMin= 5 ErrMin= 5.08D-04 ErrMax= 5.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-04 BMatP= 2.91D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.08D-03 Coeff-Com: -0.115D-01 0.156D-01 0.128D+00 0.314D+00 0.554D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.114D-01 0.156D-01 0.128D+00 0.312D+00 0.556D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.66D-04 MaxDP=1.78D-02 DE=-2.66D-03 OVMax= 4.84D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.32D-04 CP: 7.23D-01 1.10D+00 8.08D-01 7.88D-01 7.15D-01 E= -1338.13867206928 Delta-E= -0.000211941844 Rises=F Damp=F DIIS: error= 1.59D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1338.13867206928 IErMin= 6 ErrMin= 1.59D-04 ErrMax= 1.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-05 BMatP= 2.21D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.59D-03 Coeff-Com: 0.165D-02-0.712D-02 0.791D-02 0.495D-01 0.222D+00 0.727D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.164D-02-0.711D-02 0.790D-02 0.494D-01 0.221D+00 0.727D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=7.38D-05 MaxDP=3.71D-03 DE=-2.12D-04 OVMax= 1.65D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 5.89D-05 CP: 7.23D-01 1.10D+00 8.09D-01 7.92D-01 7.58D-01 CP: 1.09D+00 E= -1338.13869139904 Delta-E= -0.000019329762 Rises=F Damp=F DIIS: error= 6.34D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1338.13869139904 IErMin= 7 ErrMin= 6.34D-05 ErrMax= 6.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-06 BMatP= 1.54D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.297D-02-0.606D-02-0.195D-01-0.364D-01-0.673D-02 0.283D+00 Coeff-Com: 0.783D+00 Coeff: 0.297D-02-0.606D-02-0.195D-01-0.364D-01-0.673D-02 0.283D+00 Coeff: 0.783D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=6.26D-05 MaxDP=3.76D-03 DE=-1.93D-05 OVMax= 9.18D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.38D-05 CP: 7.23D-01 1.10D+00 8.09D-01 7.94D-01 7.90D-01 CP: 1.13D+00 1.01D+00 E= -1338.13869497382 Delta-E= -0.000003574779 Rises=F Damp=F DIIS: error= 1.71D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1338.13869497382 IErMin= 8 ErrMin= 1.71D-05 ErrMax= 1.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-07 BMatP= 2.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.753D-03-0.120D-02-0.661D-02-0.167D-01-0.197D-01 0.312D-01 Coeff-Com: 0.268D+00 0.744D+00 Coeff: 0.753D-03-0.120D-02-0.661D-02-0.167D-01-0.197D-01 0.312D-01 Coeff: 0.268D+00 0.744D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.12D-05 MaxDP=1.82D-03 DE=-3.57D-06 OVMax= 4.44D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 9.20D-06 CP: 7.23D-01 1.10D+00 8.09D-01 7.96D-01 7.90D-01 CP: 1.14D+00 1.02D+00 8.64D-01 E= -1338.13869539092 Delta-E= -0.000000417093 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1338.13869539092 IErMin= 9 ErrMin= 1.02D-05 ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-08 BMatP= 1.98D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.359D-03 0.862D-03 0.164D-02 0.996D-03-0.462D-02-0.399D-01 Coeff-Com: -0.515D-01 0.226D+00 0.867D+00 Coeff: -0.359D-03 0.862D-03 0.164D-02 0.996D-03-0.462D-02-0.399D-01 Coeff: -0.515D-01 0.226D+00 0.867D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=7.35D-06 MaxDP=2.91D-04 DE=-4.17D-07 OVMax= 2.47D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 4.30D-06 CP: 7.23D-01 1.10D+00 8.09D-01 7.95D-01 7.94D-01 CP: 1.14D+00 1.02D+00 9.57D-01 1.17D+00 E= -1338.13869549752 Delta-E= -0.000000106602 Rises=F Damp=F DIIS: error= 4.99D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1338.13869549752 IErMin=10 ErrMin= 4.99D-06 ErrMax= 4.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.85D-09 BMatP= 3.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.288D-03 0.571D-03 0.188D-02 0.350D-02 0.174D-02-0.222D-01 Coeff-Com: -0.742D-01-0.475D-01 0.360D+00 0.777D+00 Coeff: -0.288D-03 0.571D-03 0.188D-02 0.350D-02 0.174D-02-0.222D-01 Coeff: -0.742D-01-0.475D-01 0.360D+00 0.777D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=2.43D-06 MaxDP=1.46D-04 DE=-1.07D-07 OVMax= 1.42D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 1.66D-06 CP: 7.23D-01 1.10D+00 8.09D-01 7.95D-01 7.94D-01 CP: 1.14D+00 1.01D+00 9.63D-01 1.26D+00 1.03D+00 E= -1338.13869551830 Delta-E= -0.000000020782 Rises=F Damp=F DIIS: error= 1.82D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1338.13869551830 IErMin=11 ErrMin= 1.82D-06 ErrMax= 1.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-09 BMatP= 7.85D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.611D-04 0.102D-03 0.480D-03 0.122D-02 0.121D-02-0.333D-02 Coeff-Com: -0.250D-01-0.529D-01 0.200D-01 0.352D+00 0.707D+00 Coeff: -0.611D-04 0.102D-03 0.480D-03 0.122D-02 0.121D-02-0.333D-02 Coeff: -0.250D-01-0.529D-01 0.200D-01 0.352D+00 0.707D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.47D-06 MaxDP=5.90D-05 DE=-2.08D-08 OVMax= 4.30D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 6.53D-07 CP: 7.23D-01 1.10D+00 8.09D-01 7.95D-01 7.95D-01 CP: 1.14D+00 1.01D+00 9.79D-01 1.29D+00 1.13D+00 CP: 8.56D-01 E= -1338.13869552122 Delta-E= -0.000000002922 Rises=F Damp=F DIIS: error= 5.84D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1338.13869552122 IErMin=12 ErrMin= 5.84D-07 ErrMax= 5.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-10 BMatP= 1.56D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.293D-04-0.656D-04-0.169D-03-0.155D-03 0.156D-03 0.261D-02 Coeff-Com: 0.233D-02-0.112D-01-0.521D-01 0.144D-01 0.297D+00 0.747D+00 Coeff: 0.293D-04-0.656D-04-0.169D-03-0.155D-03 0.156D-03 0.261D-02 Coeff: 0.233D-02-0.112D-01-0.521D-01 0.144D-01 0.297D+00 0.747D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=4.62D-07 MaxDP=2.96D-05 DE=-2.92D-09 OVMax= 1.32D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 2.17D-07 CP: 7.23D-01 1.10D+00 8.09D-01 7.95D-01 7.94D-01 CP: 1.14D+00 1.01D+00 9.76D-01 1.28D+00 1.13D+00 CP: 9.73D-01 9.30D-01 E= -1338.13869552153 Delta-E= -0.000000000303 Rises=F Damp=F DIIS: error= 1.76D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1338.13869552153 IErMin=13 ErrMin= 1.76D-07 ErrMax= 1.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-11 BMatP= 2.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.161D-04-0.330D-04-0.110D-03-0.174D-03-0.404D-04 0.141D-02 Coeff-Com: 0.357D-02 0.188D-02-0.246D-01-0.413D-01 0.291D-01 0.295D+00 Coeff-Com: 0.736D+00 Coeff: 0.161D-04-0.330D-04-0.110D-03-0.174D-03-0.404D-04 0.141D-02 Coeff: 0.357D-02 0.188D-02-0.246D-01-0.413D-01 0.291D-01 0.295D+00 Coeff: 0.736D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.48D-07 MaxDP=1.11D-05 DE=-3.03D-10 OVMax= 3.35D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 8.56D-08 CP: 7.23D-01 1.10D+00 8.09D-01 7.95D-01 7.94D-01 CP: 1.14D+00 1.01D+00 9.75D-01 1.28D+00 1.13D+00 CP: 9.72D-01 9.61D-01 1.19D+00 E= -1338.13869552160 Delta-E= -0.000000000073 Rises=F Damp=F DIIS: error= 4.26D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1338.13869552160 IErMin=14 ErrMin= 4.26D-08 ErrMax= 4.26D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-12 BMatP= 2.30D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.224D-06 0.104D-05-0.458D-05-0.163D-04-0.175D-04 0.700D-04 Coeff-Com: 0.520D-03 0.183D-02-0.455D-04-0.892D-02-0.205D-01-0.160D-01 Coeff-Com: 0.136D+00 0.907D+00 Coeff: -0.224D-06 0.104D-05-0.458D-05-0.163D-04-0.175D-04 0.700D-04 Coeff: 0.520D-03 0.183D-02-0.455D-04-0.892D-02-0.205D-01-0.160D-01 Coeff: 0.136D+00 0.907D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=5.74D-08 MaxDP=2.28D-06 DE=-7.32D-11 OVMax= 7.11D-07 Cycle 15 Pass 1 IDiag 1: RMSU= 1.94D-08 CP: 7.23D-01 1.10D+00 8.09D-01 7.95D-01 7.94D-01 CP: 1.14D+00 1.01D+00 9.75D-01 1.28D+00 1.13D+00 CP: 9.72D-01 9.64D-01 1.31D+00 1.16D+00 E= -1338.13869552161 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 1.38D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1338.13869552161 IErMin=15 ErrMin= 1.38D-08 ErrMax= 1.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-13 BMatP= 1.06D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.911D-06 0.212D-05 0.356D-05 0.217D-05-0.762D-05-0.472D-04 Coeff-Com: 0.146D-04 0.671D-03 0.114D-02-0.165D-02-0.104D-01-0.246D-01 Coeff-Com: 0.158D-01 0.368D+00 0.651D+00 Coeff: -0.911D-06 0.212D-05 0.356D-05 0.217D-05-0.762D-05-0.472D-04 Coeff: 0.146D-04 0.671D-03 0.114D-02-0.165D-02-0.104D-01-0.246D-01 Coeff: 0.158D-01 0.368D+00 0.651D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=1.29D-08 MaxDP=7.38D-07 DE=-7.28D-12 OVMax= 1.98D-07 Cycle 16 Pass 1 IDiag 1: RMSU= 6.75D-09 CP: 7.23D-01 1.10D+00 8.09D-01 7.95D-01 7.94D-01 CP: 1.14D+00 1.01D+00 9.75D-01 1.28D+00 1.13D+00 CP: 9.73D-01 9.62D-01 1.33D+00 1.16D+00 9.53D-01 E= -1338.13869552164 Delta-E= -0.000000000034 Rises=F Damp=F DIIS: error= 3.96D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1338.13869552164 IErMin=16 ErrMin= 3.96D-09 ErrMax= 3.96D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-14 BMatP= 1.67D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.288D-06 0.586D-06 0.198D-05 0.371D-05-0.822D-06-0.278D-04 Coeff-Com: -0.818D-04-0.109D-04 0.413D-03 0.824D-03-0.318D-03-0.607D-02 Coeff-Com: -0.110D-01-0.278D-02 0.198D+00 0.821D+00 Coeff: -0.288D-06 0.586D-06 0.198D-05 0.371D-05-0.822D-06-0.278D-04 Coeff: -0.818D-04-0.109D-04 0.413D-03 0.824D-03-0.318D-03-0.607D-02 Coeff: -0.110D-01-0.278D-02 0.198D+00 0.821D+00 Gap= 0.283 Goal= None Shift= 0.000 RMSDP=3.95D-09 MaxDP=2.32D-07 DE=-3.37D-11 OVMax= 7.13D-08 SCF Done: E(RCAM-B3LYP) = -1338.13869552 A.U. after 16 cycles NFock= 16 Conv=0.40D-08 -V/T= 2.0019 KE= 1.335552096557D+03 PE=-4.830202254705D+03 EE= 1.321061481664D+03 Leave Link 502 at Wed Nov 16 10:45:01 2022, MaxMem= 5637144576 cpu: 1812.2 elap: 98.3 (Enter /opt/ohpc/pub/apps/gaussian/16b01/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -101.62776-101.62288 -14.46638 -14.40015 -10.34827 Alpha occ. eigenvalues -- -10.33240 -10.33029 -10.31287 -10.29476 -10.27361 Alpha occ. eigenvalues -- -10.26661 -10.24720 -9.54544 -9.54038 -7.30914 Alpha occ. eigenvalues -- -7.30409 -7.29927 -7.29881 -7.29424 -7.29378 Alpha occ. eigenvalues -- -1.13462 -1.00824 -0.98819 -0.94637 -0.93079 Alpha occ. eigenvalues -- -0.88139 -0.84829 -0.80006 -0.74918 -0.71095 Alpha occ. eigenvalues -- -0.69188 -0.65003 -0.59483 -0.57671 -0.56713 Alpha occ. eigenvalues -- -0.55763 -0.53516 -0.52046 -0.51645 -0.49524 Alpha occ. eigenvalues -- -0.47807 -0.47056 -0.46517 -0.41783 -0.39463 Alpha occ. eigenvalues -- -0.38815 -0.37620 -0.36888 -0.35330 -0.29664 Alpha occ. eigenvalues -- -0.28575 Alpha virt. eigenvalues -- -0.00241 -0.00034 0.01770 0.02707 0.02916 Alpha virt. eigenvalues -- 0.03771 0.03900 0.04199 0.05572 0.05966 Alpha virt. eigenvalues -- 0.07141 0.07206 0.07932 0.08164 0.09207 Alpha virt. eigenvalues -- 0.09357 0.09520 0.10359 0.10735 0.11107 Alpha virt. eigenvalues -- 0.11154 0.11883 0.12129 0.12989 0.13565 Alpha virt. eigenvalues -- 0.14021 0.14224 0.15039 0.15180 0.15363 Alpha virt. eigenvalues -- 0.15708 0.16762 0.17085 0.17468 0.17750 Alpha virt. eigenvalues -- 0.18896 0.19463 0.19809 0.20400 0.20650 Alpha virt. eigenvalues -- 0.20746 0.21167 0.21821 0.22197 0.22591 Alpha virt. eigenvalues -- 0.22871 0.23425 0.23819 0.24391 0.25374 Alpha virt. eigenvalues -- 0.26333 0.26818 0.26898 0.27340 0.27930 Alpha virt. eigenvalues -- 0.29362 0.29722 0.29981 0.30208 0.30820 Alpha virt. eigenvalues -- 0.32217 0.32513 0.33091 0.33473 0.33874 Alpha virt. eigenvalues -- 0.34342 0.35419 0.36023 0.36512 0.36993 Alpha virt. eigenvalues -- 0.37718 0.38577 0.38811 0.39275 0.39609 Alpha virt. eigenvalues -- 0.39971 0.41551 0.41970 0.43059 0.44251 Alpha virt. eigenvalues -- 0.44598 0.45378 0.45577 0.47200 0.48146 Alpha virt. eigenvalues -- 0.48604 0.49324 0.50697 0.51298 0.51948 Alpha virt. eigenvalues -- 0.52371 0.53250 0.53512 0.54384 0.55123 Alpha virt. eigenvalues -- 0.55558 0.55666 0.55889 0.56571 0.57070 Alpha virt. eigenvalues -- 0.57802 0.58903 0.59238 0.59651 0.60561 Alpha virt. eigenvalues -- 0.61680 0.62285 0.63457 0.64149 0.64397 Alpha virt. eigenvalues -- 0.64567 0.65257 0.65347 0.65712 0.67137 Alpha virt. eigenvalues -- 0.68141 0.68625 0.69355 0.70102 0.70905 Alpha virt. eigenvalues -- 0.71213 0.72286 0.73260 0.73758 0.73986 Alpha virt. eigenvalues -- 0.75906 0.76929 0.77223 0.78008 0.78447 Alpha virt. eigenvalues -- 0.78810 0.79442 0.80267 0.80874 0.82004 Alpha virt. eigenvalues -- 0.83777 0.84770 0.85728 0.86115 0.87060 Alpha virt. eigenvalues -- 0.87566 0.87959 0.89314 0.90893 0.91656 Alpha virt. eigenvalues -- 0.93708 0.94573 0.95088 0.95592 0.96581 Alpha virt. eigenvalues -- 0.96865 1.00749 1.01352 1.02668 1.03219 Alpha virt. eigenvalues -- 1.03452 1.05252 1.06361 1.07065 1.07541 Alpha virt. eigenvalues -- 1.08381 1.10406 1.11274 1.12010 1.13895 Alpha virt. eigenvalues -- 1.15583 1.17665 1.20580 1.21700 1.23399 Alpha virt. eigenvalues -- 1.24158 1.24820 1.25351 1.26367 1.28210 Alpha virt. eigenvalues -- 1.28400 1.29328 1.30480 1.31873 1.32753 Alpha virt. eigenvalues -- 1.32805 1.33157 1.33696 1.34152 1.35536 Alpha virt. eigenvalues -- 1.38535 1.40567 1.41880 1.42806 1.45601 Alpha virt. eigenvalues -- 1.46892 1.47644 1.48322 1.49588 1.49920 Alpha virt. eigenvalues -- 1.50704 1.50964 1.53130 1.54420 1.55408 Alpha virt. eigenvalues -- 1.56417 1.56937 1.57473 1.60097 1.61772 Alpha virt. eigenvalues -- 1.62801 1.64685 1.68366 1.68694 1.70779 Alpha virt. eigenvalues -- 1.71313 1.75203 1.76885 1.77496 1.77930 Alpha virt. eigenvalues -- 1.79239 1.81445 1.83406 1.84244 1.85636 Alpha virt. eigenvalues -- 1.87213 1.88132 1.88858 1.91410 1.92914 Alpha virt. eigenvalues -- 1.94856 1.96642 1.97335 1.98626 1.98812 Alpha virt. eigenvalues -- 2.00317 2.03905 2.04974 2.06776 2.08592 Alpha virt. eigenvalues -- 2.10709 2.11681 2.13564 2.14203 2.15619 Alpha virt. eigenvalues -- 2.19045 2.21279 2.22510 2.23146 2.25738 Alpha virt. eigenvalues -- 2.27039 2.27873 2.29261 2.30579 2.33906 Alpha virt. eigenvalues -- 2.35356 2.36760 2.39967 2.44113 2.46144 Alpha virt. eigenvalues -- 2.50509 2.51317 2.56180 2.58103 2.59891 Alpha virt. eigenvalues -- 2.61141 2.62345 2.67004 2.70992 2.76415 Alpha virt. eigenvalues -- 2.79793 2.80663 2.83959 2.92373 2.96508 Alpha virt. eigenvalues -- 2.99466 3.04709 3.08317 3.09275 3.12512 Alpha virt. eigenvalues -- 3.18326 3.26712 3.28352 3.34398 3.37904 Alpha virt. eigenvalues -- 3.42633 3.45610 3.53938 3.77775 3.85943 Alpha virt. eigenvalues -- 4.47811 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 17.352138 -0.053132 0.007059 -0.004566 -0.006234 -0.001567 2 Cl -0.053132 17.356495 -0.002668 0.009998 -0.007377 -0.000652 3 N 0.007059 -0.002668 7.809975 0.058975 -0.280995 -0.039641 4 N -0.004566 0.009998 0.058975 7.563748 0.414727 -0.304047 5 C -0.006234 -0.007377 -0.280995 0.414727 9.193671 -0.936154 6 C -0.001567 -0.000652 -0.039641 -0.304047 -0.936154 6.533084 7 C -0.574668 0.305915 -1.295831 -0.349191 -0.041876 0.229866 8 C 0.325087 -0.661540 -0.125613 -1.448197 -0.383408 0.136816 9 C -0.438748 0.852357 -0.122049 1.691740 -1.416850 -0.371684 10 C 0.417747 -0.511245 0.123909 -0.379937 0.234053 0.040213 11 C -0.434115 0.457160 -0.197077 0.101391 0.175188 0.077675 12 C 0.729930 -0.413396 1.758349 0.140594 -1.129103 -0.604767 13 H -0.156270 0.013338 -0.228586 -0.028052 0.245165 0.033644 14 H 0.014645 -0.179548 -0.012846 -0.331957 0.282800 0.026370 15 H 0.001168 -0.002888 0.006537 -0.429063 -0.498617 -0.035183 16 H -0.000015 -0.000143 0.149239 -0.160407 0.328685 -0.410977 17 H -0.000054 -0.000106 0.164649 0.115122 -0.184422 -0.110737 18 H -0.000291 0.000160 -0.326526 0.058928 0.971775 -0.709900 7 8 9 10 11 12 1 Cl -0.574668 0.325087 -0.438748 0.417747 -0.434115 0.729930 2 Cl 0.305915 -0.661540 0.852357 -0.511245 0.457160 -0.413396 3 N -1.295831 -0.125613 -0.122049 0.123909 -0.197077 1.758349 4 N -0.349191 -1.448197 1.691740 -0.379937 0.101391 0.140594 5 C -0.041876 -0.383408 -1.416850 0.234053 0.175188 -1.129103 6 C 0.229866 0.136816 -0.371684 0.040213 0.077675 -0.604767 7 C 33.422028 -6.093637 4.286054 -7.399272 7.360157 -27.091466 8 C -6.093637 32.259904 -27.991684 8.192848 -7.477652 4.512126 9 C 4.286054 -27.991684 65.335038 -18.107160 8.799293 -20.518239 10 C -7.399272 8.192848 -18.107160 22.146129 -8.875544 8.853127 11 C 7.360157 -7.477652 8.799293 -8.875544 20.689701 -15.602273 12 C -27.091466 4.512126 -20.518239 8.853127 -15.602273 60.589553 13 H 5.376857 -0.166337 0.634114 -0.828348 2.357289 -9.579742 14 H -0.114052 5.535960 -10.331338 2.815829 -0.846597 0.568474 15 H -0.182344 0.731366 -0.495750 0.062060 -0.043855 0.092292 16 H 0.055674 -0.031639 -0.014148 0.011344 -0.003393 -0.008399 17 H 0.092974 0.085742 -0.058115 0.004475 0.002555 -0.022595 18 H -0.108216 0.030899 0.058430 -0.013297 0.017787 -0.063388 13 14 15 16 17 18 1 Cl -0.156270 0.014645 0.001168 -0.000015 -0.000054 -0.000291 2 Cl 0.013338 -0.179548 -0.002888 -0.000143 -0.000106 0.000160 3 N -0.228586 -0.012846 0.006537 0.149239 0.164649 -0.326526 4 N -0.028052 -0.331957 -0.429063 -0.160407 0.115122 0.058928 5 C 0.245165 0.282800 -0.498617 0.328685 -0.184422 0.971775 6 C 0.033644 0.026370 -0.035183 -0.410977 -0.110737 -0.709900 7 C 5.376857 -0.114052 -0.182344 0.055674 0.092974 -0.108216 8 C -0.166337 5.535960 0.731366 -0.031639 0.085742 0.030899 9 C 0.634114 -10.331338 -0.495750 -0.014148 -0.058115 0.058430 10 C -0.828348 2.815829 0.062060 0.011344 0.004475 -0.013297 11 C 2.357289 -0.846597 -0.043855 -0.003393 0.002555 0.017787 12 C -9.579742 0.568474 0.092292 -0.008399 -0.022595 -0.063388 13 H 4.450086 0.047731 -0.006312 0.002472 0.003221 0.005461 14 H 0.047731 4.623715 0.058799 0.007183 0.002531 0.001767 15 H -0.006312 0.058799 2.280237 -0.021008 0.001801 0.002610 16 H 0.002472 0.007183 -0.021008 2.221590 -0.282179 -0.330050 17 H 0.003221 0.002531 0.001801 -0.282179 1.920840 -0.331467 18 H 0.005461 0.001767 0.002610 -0.330050 -0.331467 2.272343 Mulliken charges: 1 1 Cl -0.178113 2 Cl -0.162727 3 N -0.446862 4 N 0.280194 5 C -0.961027 6 C 2.447638 7 C -1.878973 8 C -1.431042 9 C 4.208739 10 C -0.786929 11 C -0.557689 12 C 3.788922 13 H -1.175731 14 H -1.169465 15 H -0.521850 16 H -0.513827 17 H -0.404234 18 H -0.537022 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.178113 2 Cl -0.162727 3 N -0.446862 4 N -0.241656 5 C -0.961027 6 C 0.992555 7 C -1.878973 8 C -1.431042 9 C 3.039273 10 C -0.786929 11 C -0.557689 12 C 2.613192 Electronic spatial extent (au): = 7763.9825 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7814 Y= 3.6252 Z= 3.3717 Tot= 5.6787 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.5758 YY= -73.5266 ZZ= -61.4118 XY= 14.7606 XZ= 21.1909 YZ= 20.1020 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7378 YY= -5.6885 ZZ= 6.4263 XY= 14.7606 XZ= 21.1909 YZ= 20.1020 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -468.8761 YYY= -106.0164 ZZZ= -584.3883 XYY= -124.0403 XXY= 19.3355 XXZ= -140.7134 XZZ= -75.9117 YZZ= 36.2786 YYZ= -180.4060 XYZ= 79.4989 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3231.7191 YYYY= -1908.7634 ZZZZ= -4125.3312 XXXY= -698.6380 XXXZ= -1098.7817 YYYX= -797.2647 YYYZ= -242.0609 ZZZX= -1006.4236 ZZZY= -55.7408 XXYY= -644.4755 XXZZ= -965.7185 YYZZ= -919.0404 XXYZ= 192.7856 YYXZ= -244.2360 ZZXY= -10.8434 N-N= 8.354499809625D+02 E-N=-4.830202254696D+03 KE= 1.335552096557D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Nov 16 10:45:02 2022, MaxMem= 5637144576 cpu: 11.2 elap: 1.1 (Enter /opt/ohpc/pub/apps/gaussian/16b01/g16/l602.exe) FitSet: NAtFit= 18 NAtPot= 18 NAtFrz= 0 MDM= 22 TotChg= 0.00000 Breneman (CHELPG) radii used. Generate Potential Derived Charges using the Breneman model, NDens= 1. Grid spacing= 0.300 Box extension= 2.800 NStep X,Y,Z= 37 41 36 Total possible points= 54612 Number of Points to Fit= 11818 ********************************************************************** Electrostatic Properties Using The SCF Density. ********************************************************************** Atomic Center 1 is at 0.529511 -1.626652 1.247344 Atomic Center 2 is at 0.362927 -1.511555 4.375374 Atomic Center 3 is at 3.703161 2.470259 1.679277 Atomic Center 4 is at 3.582138 2.531106 3.906529 Atomic Center 5 is at 4.112504 3.089530 2.782505 Atomic Center 6 is at 5.072999 4.218889 2.804341 Atomic Center 7 is at 2.860414 1.456338 2.124311 Atomic Center 8 is at 2.790648 1.491595 3.517643 Atomic Center 9 is at 2.019660 0.586857 4.234066 Atomic Center 10 is at 1.332677 -0.367923 3.533240 Atomic Center 11 is at 1.403867 -0.417396 2.127431 Atomic Center 12 is at 2.171295 0.490754 1.403730 Atomic Center 13 is at 2.221128 0.451516 0.476228 Atomic Center 14 is at 1.970539 0.627801 5.162607 Atomic Center 15 is at 3.801546 2.769374 4.720692 Atomic Center 16 is at 5.682386 4.106863 3.538439 Atomic Center 17 is at 4.594603 5.044583 2.908321 Atomic Center 18 is at 5.565634 4.235948 1.980819 11818 points will be used for fitting atomic charges Fitting point charges to electrostatic potential Charges from ESP fit, RMS= 0.00452 RRMS= 0.21699: ESP charges: 1 1 Cl -0.122653 2 Cl -0.108213 3 N -0.692073 4 N -0.518559 5 C 0.519349 6 C -0.094444 7 C 0.399280 8 C 0.125796 9 C -0.215631 10 C 0.034945 11 C 0.110077 12 C -0.290326 13 H 0.190237 14 H 0.163761 15 H 0.364197 16 H 0.025465 17 H 0.040002 18 H 0.068788 Sum of ESP charges = 0.00000 ESP charges with hydrogens summed into heavy atoms: 1 1 Cl -0.122653 2 Cl -0.108213 3 N -0.692073 4 N -0.154361 5 C 0.519349 6 C 0.039811 7 C 0.399280 8 C 0.125796 9 C -0.051870 10 C 0.034945 11 C 0.110077 12 C -0.100089 Charge= 0.00000 Dipole= 2.8894 3.7629 3.3221 Tot= 5.7917 ----------------------------------------------------------------- Electrostatic Properties (Atomic Units) ----------------------------------------------------------------- Center Electric -------- Electric Field -------- Potential X Y Z ----------------------------------------------------------------- 1 Atom -64.398562 2 Atom -64.393669 3 Atom -18.383446 4 Atom -18.311324 5 Atom -14.669547 6 Atom -14.778941 7 Atom -14.726083 8 Atom -14.707371 9 Atom -14.753011 10 Atom -14.687413 11 Atom -14.688957 12 Atom -14.760543 13 Atom -1.078349 14 Atom -1.065572 15 Atom -0.965594 16 Atom -1.073607 17 Atom -1.075287 18 Atom -1.081172 ----------------------------------------------------------------- Leave Link 602 at Wed Nov 16 10:45:03 2022, MaxMem= 5637144576 cpu: 7.3 elap: 0.7 (Enter /opt/ohpc/pub/apps/gaussian/16b01/g16/l9999.exe) 1\1\GINC-N06\SP\RCAM-B3LYP\Aug-CC-pVDZ\C8H6Cl2N2\TERTIUS\16-Nov-2022\0 \\#p cam-b3lyp/aug-cc-pVDZ POP=CHELPG density=current NoSymm\\DAST UAE nvolvida passo 15\\0,1\Cl,0,0.529511,-1.626652,1.247344\Cl,0,0.362927, -1.511555,4.375374\N,0,3.703161,2.470259,1.679277\N,0,3.582138,2.53110 6,3.906529\C,0,4.112504,3.08953,2.782505\C,0,5.072999,4.218889,2.80434 1\C,0,2.860414,1.456338,2.124311\C,0,2.790648,1.491595,3.517643\C,0,2. 01966,0.586857,4.234066\C,0,1.332677,-0.367923,3.53324\C,0,1.403867,-0 .417396,2.127431\C,0,2.171295,0.490754,1.40373\H,0,2.221128,0.451516,0 .476228\H,0,1.970539,0.627801,5.162607\H,0,3.801546,2.769374,4.720692\ H,0,5.682386,4.106863,3.538439\H,0,4.594603,5.044583,2.908321\H,0,5.56 5634,4.235948,1.980819\\Version=ES64L-G16RevB.01\HF=-1338.1386955\RMSD =3.953e-09\Dipole=1.094298,1.4262771,1.3265347\Quadrupole=-0.5485058,- 4.2292934,4.7777992,10.9741706,15.7548816,14.9453149\PG=C01 [X(C8H6Cl2 N2)]\\@ WE LEARN WISDOM FROM FAILURE MUCH MORE THAN FROM SUCCESS. WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY Job cpu time: 0 days 0 hours 31 minutes 46.5 seconds. Elapsed time: 0 days 0 hours 1 minutes 45.7 seconds. File lengths (MBytes): RWF= 63 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Wed Nov 16 10:45:03 2022.