Entering Gaussian System, Link 0=g16-step1 Input=simfiles/crystal-01/crystal-01.gjf Output=simfiles/crystal-01/crystal-01.log Initial command: /home/hideyoshi/.local/g16/l1.exe "/scratch/Gau-38148.inp" -scrdir="/scratch/" Entering Link 1 = /home/hideyoshi/.local/g16/l1.exe PID= 38149. 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: EM64L-G16RevB.01 20-Dec-2017 23-Feb-2023 ****************************************** %Chk=simfiles/crystal-01/crystal-01.chk %Mem=24Gb %Nprocs=20 Will use up to 20 processors via shared memory. ------------------------------------------------------ #P 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=-5/1,2,3; 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 Thu Feb 23 07:21:23 2023, MaxMem= 3221225472 cpu: 0.3 elap: 0.0 (Enter /home/hideyoshi/.local/g16/l101.exe) ------------------------ Crystal - Cycle number 1 ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 0.52951 -1.62665 1.24734 Cl 0.36293 -1.51155 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 Thu Feb 23 07:21:23 2023, MaxMem= 3221225472 cpu: 1.4 elap: 0.1 (Enter /home/hideyoshi/.local/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.529510 -1.626650 1.247340 2 17 0 0.362930 -1.511550 4.375370 3 7 0 3.703160 2.470260 1.679280 4 7 0 3.582140 2.531110 3.906530 5 6 0 4.112500 3.089530 2.782510 6 6 0 5.073000 4.218890 2.804340 7 6 0 2.860410 1.456340 2.124310 8 6 0 2.790650 1.491600 3.517640 9 6 0 2.019660 0.586860 4.234070 10 6 0 1.332680 -0.367920 3.533240 11 6 0 1.403870 -0.417400 2.127430 12 6 0 2.171300 0.490750 1.403730 13 1 0 2.221130 0.451520 0.476230 14 1 0 1.970540 0.627800 5.162610 15 1 0 3.801550 2.769370 4.720690 16 1 0 5.682390 4.106860 3.538440 17 1 0 4.594600 5.044580 2.908320 18 1 0 5.565630 4.235950 1.980820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.134576 0.000000 3 N 5.200317 5.854985 0.000000 4 N 5.803172 5.189048 2.231365 0.000000 5 C 6.118572 6.145439 1.329726 1.362547 0.000000 6 C 7.565573 7.582271 2.489966 2.507207 1.482731 7 C 3.963206 4.484757 1.391515 2.202801 2.160617 8 C 4.471074 3.955810 2.273767 1.363185 2.200246 9 C 4.005088 2.677320 3.592815 2.515698 3.570765 10 C 2.730352 1.719735 4.136618 3.688332 4.499439 11 C 1.732440 2.708127 3.718354 4.074772 4.479326 12 C 2.683899 4.013733 2.518131 3.523854 3.524620 13 H 2.788365 4.744454 2.778318 4.236036 3.981872 14 H 4.742199 2.789440 4.304674 2.792415 4.038933 15 H 6.488097 5.501784 3.057666 0.876222 1.988903 16 H 8.042043 7.782264 3.170534 2.651326 2.017658 17 H 7.986809 7.939906 2.988700 2.887738 2.017540 18 H 7.763413 8.113921 2.584063 3.247933 2.017070 6 7 8 9 10 6 C 0.000000 7 C 3.604120 0.000000 8 C 3.627124 1.395521 0.000000 9 C 4.955669 2.431860 1.387895 0.000000 10 C 5.963230 2.765315 2.362993 1.369200 0.000000 11 C 5.951127 2.373272 2.738635 2.413642 1.408481 12 C 4.927535 1.387974 2.419486 2.836028 2.444465 13 H 5.267479 2.033349 3.264398 3.765670 3.287269 14 H 5.299304 3.272555 2.030925 0.930739 2.013249 15 H 2.718472 3.057937 2.025326 2.859245 4.165086 16 H 0.960630 4.121722 3.898997 5.127367 6.240486 17 H 0.959918 4.061718 4.031026 5.315938 6.350260 18 H 0.959771 3.881370 4.194495 5.564791 6.443872 11 12 13 14 15 11 C 0.000000 12 C 1.391915 0.000000 13 H 2.037007 0.929666 0.000000 14 H 3.259736 3.766731 4.696385 0.000000 15 H 4.757034 4.341894 5.087789 2.852054 0.000000 16 H 6.384795 5.473663 5.892280 5.340376 2.593097 17 H 6.373678 5.373411 5.713547 5.610299 3.014995 18 H 6.244630 5.087340 5.269856 6.005598 3.573475 16 17 18 16 H 0.000000 17 H 1.568329 0.000000 18 H 1.567315 1.567494 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): 1.7084125 0.4124606 0.3328115 Leave Link 202 at Thu Feb 23 07:21:23 2023, MaxMem= 3221225472 cpu: 0.0 elap: 0.0 (Enter /home/hideyoshi/.local/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 835.4502353694 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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 Thu Feb 23 07:21:23 2023, MaxMem= 3221225472 cpu: 0.3 elap: 0.0 (Enter /home/hideyoshi/.local/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 Thu Feb 23 07:21:23 2023, MaxMem= 3221225472 cpu: 3.5 elap: 0.2 (Enter /home/hideyoshi/.local/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Feb 23 07:21:23 2023, MaxMem= 3221225472 cpu: 0.6 elap: 0.0 (Enter /home/hideyoshi/.local/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= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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= -1338.25918762356 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Thu Feb 23 07:21:24 2023, MaxMem= 3221225472 cpu: 16.3 elap: 0.8 (Enter /home/hideyoshi/.local/g16/l502.exe) Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220953610 LenY= 3220822125 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=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 970000000 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=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -1338.02881581095 DIIS: error= 2.39D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1338.02881581095 IErMin= 1 ErrMin= 2.39D-02 ErrMax= 2.39D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-01 BMatP= 3.23D-01 IDIUse=3 WtCom= 7.61D-01 WtEn= 2.39D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.311 Goal= None Shift= 0.000 GapD= 0.311 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.01D-01 MaxDP=6.39D+00 OVMax= 3.33D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 2.18D-02 CP: 8.49D-01 E= -1338.15214353104 Delta-E= -0.123327720086 Rises=F Damp=T DIIS: error= 5.84D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1338.15214353104 IErMin= 2 ErrMin= 5.84D-03 ErrMax= 5.84D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-02 BMatP= 3.23D-01 IDIUse=3 WtCom= 9.42D-01 WtEn= 5.84D-02 Coeff-Com: 0.116D+00 0.884D+00 Coeff-En: 0.238D+00 0.762D+00 Coeff: 0.124D+00 0.876D+00 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=4.74D-02 MaxDP=3.50D+00 DE=-1.23D-01 OVMax= 2.51D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 8.33D-03 CP: 6.94D-01 1.14D+00 E= -1338.33065781825 Delta-E= -0.178514287219 Rises=F Damp=F DIIS: error= 7.44D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1338.33065781825 IErMin= 2 ErrMin= 5.84D-03 ErrMax= 7.44D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-02 BMatP= 2.60D-02 IDIUse=3 WtCom= 9.26D-01 WtEn= 7.44D-02 Coeff-Com: 0.156D-01 0.511D+00 0.473D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.144D-01 0.473D+00 0.512D+00 Gap= 0.191 Goal= None Shift= 0.000 RMSDP=4.30D-03 MaxDP=3.04D-01 DE=-1.79D-01 OVMax= 6.91D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.43D-03 CP: 7.04D-01 1.15D+00 7.56D-01 E= -1338.35429710968 Delta-E= -0.023639291430 Rises=F Damp=F DIIS: error= 2.79D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1338.35429710968 IErMin= 4 ErrMin= 2.79D-03 ErrMax= 2.79D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.61D-03 BMatP= 2.60D-02 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.79D-02 Coeff-Com: -0.104D-01 0.124D+00 0.322D+00 0.564D+00 Coeff-En: 0.000D+00 0.000D+00 0.184D+00 0.816D+00 Coeff: -0.102D-01 0.121D+00 0.319D+00 0.571D+00 Gap= 0.193 Goal= None Shift= 0.000 RMSDP=1.24D-03 MaxDP=6.68D-02 DE=-2.36D-02 OVMax= 2.69D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 7.54D-04 CP: 7.04D-01 1.16D+00 8.00D-01 6.41D-01 E= -1338.35922929421 Delta-E= -0.004932184527 Rises=F Damp=F DIIS: error= 7.66D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1338.35922929421 IErMin= 5 ErrMin= 7.66D-04 ErrMax= 7.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-04 BMatP= 5.61D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.66D-03 Coeff-Com: -0.731D-02 0.269D-01 0.150D+00 0.353D+00 0.478D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.446D-01 0.955D+00 Coeff: -0.725D-02 0.267D-01 0.148D+00 0.350D+00 0.482D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=4.34D-04 MaxDP=3.38D-02 DE=-4.93D-03 OVMax= 8.17D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.58D-04 CP: 7.04D-01 1.15D+00 8.01D-01 6.82D-01 7.42D-01 E= -1338.35979163466 Delta-E= -0.000562340446 Rises=F Damp=F DIIS: error= 1.76D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1338.35979163466 IErMin= 6 ErrMin= 1.76D-04 ErrMax= 1.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-05 BMatP= 5.62D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.76D-03 Coeff-Com: -0.252D-02 0.106D-02 0.453D-01 0.126D+00 0.248D+00 0.582D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.252D-02 0.106D-02 0.453D-01 0.126D+00 0.247D+00 0.583D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=1.38D-04 MaxDP=1.05D-02 DE=-5.62D-04 OVMax= 2.54D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 8.36D-05 CP: 7.04D-01 1.15D+00 8.05D-01 6.83D-01 7.07D-01 CP: 6.66D-01 E= -1338.35982004176 Delta-E= -0.000028407103 Rises=F Damp=F DIIS: error= 5.89D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1338.35982004176 IErMin= 7 ErrMin= 5.89D-05 ErrMax= 5.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-06 BMatP= 3.04D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.581D-03-0.207D-02 0.101D-01 0.335D-01 0.834D-01 0.313D+00 Coeff-Com: 0.563D+00 Coeff: -0.581D-03-0.207D-02 0.101D-01 0.335D-01 0.834D-01 0.313D+00 Coeff: 0.563D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=7.45D-05 MaxDP=4.14D-03 DE=-2.84D-05 OVMax= 6.44D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.12D-05 CP: 7.03D-01 1.15D+00 8.07D-01 6.79D-01 6.92D-01 CP: 7.36D-01 9.27D-01 E= -1338.35982355953 Delta-E= -0.000003517770 Rises=F Damp=F DIIS: error= 1.51D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1338.35982355953 IErMin= 8 ErrMin= 1.51D-05 ErrMax= 1.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-07 BMatP= 3.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.534D-04-0.104D-02 0.161D-02 0.624D-02 0.190D-01 0.944D-01 Coeff-Com: 0.244D+00 0.636D+00 Coeff: -0.534D-04-0.104D-02 0.161D-02 0.624D-02 0.190D-01 0.944D-01 Coeff: 0.244D+00 0.636D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=1.46D-05 MaxDP=7.03D-04 DE=-3.52D-06 OVMax= 2.89D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.02D-05 CP: 7.03D-01 1.15D+00 8.07D-01 6.80D-01 6.94D-01 CP: 7.35D-01 9.76D-01 9.67D-01 E= -1338.35982368820 Delta-E= -0.000000128671 Rises=F Damp=F DIIS: error= 7.57D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1338.35982368820 IErMin= 9 ErrMin= 7.57D-06 ErrMax= 7.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.79D-08 BMatP= 1.59D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.762D-04-0.337D-03-0.624D-03-0.156D-02-0.158D-02 0.102D-01 Coeff-Com: 0.685D-01 0.411D+00 0.515D+00 Coeff: 0.762D-04-0.337D-03-0.624D-03-0.156D-02-0.158D-02 0.102D-01 Coeff: 0.685D-01 0.411D+00 0.515D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=4.58D-06 MaxDP=2.30D-04 DE=-1.29D-07 OVMax= 1.36D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 2.41D-06 CP: 7.03D-01 1.15D+00 8.08D-01 6.80D-01 6.93D-01 CP: 7.40D-01 9.84D-01 1.01D+00 7.44D-01 E= -1338.35982375070 Delta-E= -0.000000062500 Rises=F Damp=F DIIS: error= 2.10D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1338.35982375070 IErMin=10 ErrMin= 2.10D-06 ErrMax= 2.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-09 BMatP= 5.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.434D-04-0.609D-04-0.451D-03-0.137D-02-0.262D-02-0.467D-02 Coeff-Com: 0.921D-02 0.135D+00 0.252D+00 0.613D+00 Coeff: 0.434D-04-0.609D-04-0.451D-03-0.137D-02-0.262D-02-0.467D-02 Coeff: 0.921D-02 0.135D+00 0.252D+00 0.613D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=2.01D-06 MaxDP=9.53D-05 DE=-6.25D-08 OVMax= 4.45D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 8.51D-07 CP: 7.03D-01 1.15D+00 8.08D-01 6.80D-01 6.93D-01 CP: 7.40D-01 9.80D-01 1.01D+00 7.97D-01 8.86D-01 E= -1338.35982375389 Delta-E= -0.000000003187 Rises=F Damp=F DIIS: error= 9.74D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1338.35982375389 IErMin=11 ErrMin= 9.74D-07 ErrMax= 9.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.04D-10 BMatP= 3.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.164D-04 0.102D-04-0.217D-03-0.709D-03-0.148D-02-0.433D-02 Coeff-Com: -0.329D-02 0.309D-01 0.912D-01 0.378D+00 0.510D+00 Coeff: 0.164D-04 0.102D-04-0.217D-03-0.709D-03-0.148D-02-0.433D-02 Coeff: -0.329D-02 0.309D-01 0.912D-01 0.378D+00 0.510D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=9.13D-07 MaxDP=4.84D-05 DE=-3.19D-09 OVMax= 1.40D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 3.39D-07 CP: 7.03D-01 1.15D+00 8.08D-01 6.80D-01 6.93D-01 CP: 7.40D-01 9.84D-01 1.02D+00 7.92D-01 9.30D-01 CP: 7.03D-01 E= -1338.35982375468 Delta-E= -0.000000000789 Rises=F Damp=F DIIS: error= 3.21D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1338.35982375468 IErMin=12 ErrMin= 3.21D-07 ErrMax= 3.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.46D-11 BMatP= 8.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-05 0.183D-04-0.218D-04-0.965D-04-0.231D-03-0.127D-02 Coeff-Com: -0.335D-02-0.935D-02 0.102D-02 0.933D-01 0.286D+00 0.634D+00 Coeff: -0.127D-05 0.183D-04-0.218D-04-0.965D-04-0.231D-03-0.127D-02 Coeff: -0.335D-02-0.935D-02 0.102D-02 0.933D-01 0.286D+00 0.634D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=2.82D-07 MaxDP=1.50D-05 DE=-7.89D-10 OVMax= 6.90D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.40D-07 CP: 7.03D-01 1.15D+00 8.08D-01 6.80D-01 6.93D-01 CP: 7.40D-01 9.84D-01 1.02D+00 7.97D-01 9.42D-01 CP: 7.22D-01 7.90D-01 E= -1338.35982375479 Delta-E= -0.000000000110 Rises=F Damp=F DIIS: error= 8.57D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1338.35982375479 IErMin=13 ErrMin= 8.57D-08 ErrMax= 8.57D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.38D-12 BMatP= 8.46D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.202D-05 0.873D-05 0.420D-05 0.259D-05-0.227D-05-0.286D-03 Coeff-Com: -0.143D-02-0.720D-02-0.666D-02 0.170D-01 0.968D-01 0.322D+00 Coeff-Com: 0.580D+00 Coeff: -0.202D-05 0.873D-05 0.420D-05 0.259D-05-0.227D-05-0.286D-03 Coeff: -0.143D-02-0.720D-02-0.666D-02 0.170D-01 0.968D-01 0.322D+00 Coeff: 0.580D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=7.11D-08 MaxDP=3.46D-06 DE=-1.10D-10 OVMax= 1.34D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 2.95D-08 CP: 7.03D-01 1.15D+00 8.08D-01 6.80D-01 6.93D-01 CP: 7.40D-01 9.84D-01 1.02D+00 7.97D-01 9.43D-01 CP: 7.35D-01 8.35D-01 8.28D-01 E= -1338.35982375488 Delta-E= -0.000000000095 Rises=F Damp=F DIIS: error= 3.20D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1338.35982375488 IErMin=14 ErrMin= 3.20D-08 ErrMax= 3.20D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-12 BMatP= 8.38D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-05 0.218D-05 0.490D-05 0.145D-04 0.295D-04 0.177D-04 Coeff-Com: -0.357D-03-0.280D-02-0.408D-02-0.430D-02 0.119D-01 0.905D-01 Coeff-Com: 0.301D+00 0.608D+00 Coeff: -0.104D-05 0.218D-05 0.490D-05 0.145D-04 0.295D-04 0.177D-04 Coeff: -0.357D-03-0.280D-02-0.408D-02-0.430D-02 0.119D-01 0.905D-01 Coeff: 0.301D+00 0.608D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=1.90D-08 MaxDP=9.94D-07 DE=-9.46D-11 OVMax= 3.64D-07 Cycle 15 Pass 1 IDiag 1: RMSU= 1.24D-08 CP: 7.03D-01 1.15D+00 8.08D-01 6.80D-01 6.93D-01 CP: 7.40D-01 9.84D-01 1.02D+00 7.97D-01 9.45D-01 CP: 7.37D-01 8.37D-01 8.27D-01 9.59D-01 E= -1338.35982375482 Delta-E= 0.000000000057 Rises=F Damp=F DIIS: error= 6.38D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -1338.35982375488 IErMin=15 ErrMin= 6.38D-09 ErrMax= 6.38D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-14 BMatP= 1.00D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-06-0.947D-09 0.893D-06 0.376D-05 0.841D-05 0.313D-04 Coeff-Com: 0.972D-05-0.220D-03-0.610D-03-0.260D-02-0.387D-02 0.264D-02 Coeff-Com: 0.462D-01 0.212D+00 0.747D+00 Coeff: -0.157D-06-0.947D-09 0.893D-06 0.376D-05 0.841D-05 0.313D-04 Coeff: 0.972D-05-0.220D-03-0.610D-03-0.260D-02-0.387D-02 0.264D-02 Coeff: 0.462D-01 0.212D+00 0.747D+00 Gap= 0.192 Goal= None Shift= 0.000 RMSDP=4.84D-09 MaxDP=2.02D-07 DE= 5.73D-11 OVMax= 9.71D-08 SCF Done: E(RB3LYP) = -1338.35982375 A.U. after 15 cycles NFock= 15 Conv=0.48D-08 -V/T= 2.0019 KE= 1.335786554451D+03 PE=-4.830628979661D+03 EE= 1.321032366085D+03 Leave Link 502 at Thu Feb 23 07:22:08 2023, MaxMem= 3221225472 cpu: 869.7 elap: 43.5 (Enter /home/hideyoshi/.local/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -101.55656-101.55178 -14.39367 -14.32701 -10.27180 Alpha occ. eigenvalues -- -10.25712 -10.25521 -10.23868 -10.22067 -10.19936 Alpha occ. eigenvalues -- -10.19228 -10.17448 -9.47374 -9.46878 -7.23627 Alpha occ. eigenvalues -- -7.23132 -7.22663 -7.22610 -7.22169 -7.22116 Alpha occ. eigenvalues -- -1.05154 -0.92443 -0.90805 -0.86525 -0.84889 Alpha occ. eigenvalues -- -0.80103 -0.76932 -0.72315 -0.67459 -0.63797 Alpha occ. eigenvalues -- -0.61882 -0.57882 -0.52623 -0.50727 -0.49551 Alpha occ. eigenvalues -- -0.48983 -0.47017 -0.45111 -0.45044 -0.43105 Alpha occ. eigenvalues -- -0.40974 -0.40808 -0.40345 -0.35395 -0.33090 Alpha occ. eigenvalues -- -0.32611 -0.31480 -0.30731 -0.28914 -0.24499 Alpha occ. eigenvalues -- -0.23575 Alpha virt. eigenvalues -- -0.04369 -0.02430 -0.00990 -0.00126 0.00038 Alpha virt. eigenvalues -- 0.00938 0.01152 0.02169 0.02863 0.03305 Alpha virt. eigenvalues -- 0.03797 0.04302 0.05550 0.05608 0.06296 Alpha virt. eigenvalues -- 0.06848 0.07244 0.08046 0.08308 0.08574 Alpha virt. eigenvalues -- 0.09015 0.09553 0.09791 0.10875 0.11020 Alpha virt. eigenvalues -- 0.11458 0.11556 0.12399 0.12511 0.12778 Alpha virt. eigenvalues -- 0.13196 0.13821 0.14107 0.14514 0.14925 Alpha virt. eigenvalues -- 0.15616 0.15961 0.16994 0.17241 0.17771 Alpha virt. eigenvalues -- 0.18084 0.18283 0.19013 0.19139 0.19545 Alpha virt. eigenvalues -- 0.19645 0.20082 0.20811 0.21447 0.21841 Alpha virt. eigenvalues -- 0.23052 0.23243 0.23567 0.23898 0.24667 Alpha virt. eigenvalues -- 0.25670 0.25997 0.26574 0.26925 0.27058 Alpha virt. eigenvalues -- 0.27541 0.28620 0.29154 0.29351 0.29935 Alpha virt. eigenvalues -- 0.30395 0.31757 0.32359 0.32713 0.33184 Alpha virt. eigenvalues -- 0.33677 0.34596 0.34774 0.35556 0.35630 Alpha virt. eigenvalues -- 0.35946 0.37471 0.37613 0.38647 0.39077 Alpha virt. eigenvalues -- 0.39843 0.40236 0.40932 0.41909 0.43572 Alpha virt. eigenvalues -- 0.43924 0.44436 0.46077 0.46500 0.46705 Alpha virt. eigenvalues -- 0.47536 0.48335 0.48595 0.49505 0.50439 Alpha virt. eigenvalues -- 0.50806 0.51100 0.51284 0.52108 0.52543 Alpha virt. eigenvalues -- 0.53337 0.54286 0.54747 0.55494 0.55751 Alpha virt. eigenvalues -- 0.57068 0.57823 0.58742 0.59334 0.59580 Alpha virt. eigenvalues -- 0.59882 0.60013 0.60366 0.60905 0.62140 Alpha virt. eigenvalues -- 0.62988 0.63695 0.64258 0.65331 0.65875 Alpha virt. eigenvalues -- 0.66058 0.67265 0.67686 0.68656 0.69138 Alpha virt. eigenvalues -- 0.70904 0.71681 0.72042 0.72624 0.73286 Alpha virt. eigenvalues -- 0.73600 0.74062 0.74738 0.75630 0.76783 Alpha virt. eigenvalues -- 0.78357 0.79230 0.80351 0.80845 0.81497 Alpha virt. eigenvalues -- 0.82192 0.82524 0.83920 0.85294 0.86212 Alpha virt. eigenvalues -- 0.88159 0.89210 0.89596 0.90115 0.91236 Alpha virt. eigenvalues -- 0.91444 0.95248 0.95706 0.96771 0.97593 Alpha virt. eigenvalues -- 0.97842 0.99715 1.00549 1.01604 1.01637 Alpha virt. eigenvalues -- 1.02748 1.04663 1.05699 1.06345 1.08187 Alpha virt. eigenvalues -- 1.09548 1.12001 1.13995 1.15889 1.17383 Alpha virt. eigenvalues -- 1.17953 1.18546 1.18891 1.20126 1.21867 Alpha virt. eigenvalues -- 1.22203 1.23057 1.23941 1.25712 1.26280 Alpha virt. eigenvalues -- 1.26556 1.26912 1.27489 1.27963 1.29611 Alpha virt. eigenvalues -- 1.32415 1.34581 1.35523 1.36582 1.39499 Alpha virt. eigenvalues -- 1.40805 1.41514 1.41986 1.43436 1.43800 Alpha virt. eigenvalues -- 1.44575 1.45016 1.46977 1.48280 1.49100 Alpha virt. eigenvalues -- 1.50411 1.50691 1.51349 1.53879 1.55531 Alpha virt. eigenvalues -- 1.56549 1.58531 1.61824 1.62292 1.64042 Alpha virt. eigenvalues -- 1.65015 1.68931 1.70202 1.70724 1.71645 Alpha virt. eigenvalues -- 1.72660 1.74841 1.76781 1.77814 1.79203 Alpha virt. eigenvalues -- 1.80488 1.81365 1.82373 1.84891 1.86119 Alpha virt. eigenvalues -- 1.88181 1.89865 1.90459 1.91936 1.92027 Alpha virt. eigenvalues -- 1.93713 1.97252 1.98352 2.00046 2.01896 Alpha virt. eigenvalues -- 2.03984 2.05132 2.07048 2.07561 2.08978 Alpha virt. eigenvalues -- 2.12338 2.14306 2.15843 2.16637 2.19132 Alpha virt. eigenvalues -- 2.20040 2.21205 2.22264 2.23773 2.27086 Alpha virt. eigenvalues -- 2.28468 2.29734 2.33122 2.37222 2.39232 Alpha virt. eigenvalues -- 2.43738 2.44337 2.49276 2.51094 2.52818 Alpha virt. eigenvalues -- 2.53997 2.55396 2.59823 2.63745 2.69755 Alpha virt. eigenvalues -- 2.72747 2.73700 2.76824 2.85264 2.89550 Alpha virt. eigenvalues -- 2.92297 2.97450 3.01087 3.02066 3.05422 Alpha virt. eigenvalues -- 3.11372 3.20039 3.21585 3.27848 3.31271 Alpha virt. eigenvalues -- 3.35812 3.38819 3.47012 3.70766 3.78683 Alpha virt. eigenvalues -- 4.41808 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 17.460587 -0.058224 0.007211 -0.004830 -0.006124 -0.001597 2 Cl -0.058224 17.468438 -0.002680 0.010668 -0.007581 -0.000667 3 N 0.007211 -0.002680 7.877346 0.066096 -0.311852 -0.052899 4 N -0.004830 0.010668 0.066096 7.646857 0.400671 -0.321519 5 C -0.006124 -0.007581 -0.311852 0.400671 9.287405 -1.037623 6 C -0.001597 -0.000667 -0.052899 -0.321519 -1.037623 6.741330 7 C -0.616610 0.321522 -1.301582 -0.401572 0.017671 0.242933 8 C 0.340319 -0.720055 -0.109024 -1.487850 -0.396985 0.151199 9 C -0.453169 0.906961 -0.113436 1.745757 -1.464427 -0.394039 10 C 0.444492 -0.603561 0.117421 -0.369642 0.251010 0.043722 11 C -0.513082 0.508273 -0.207968 0.093833 0.185845 0.081374 12 C 0.787062 -0.423889 1.772681 0.159147 -1.157041 -0.642265 13 H -0.170644 0.012815 -0.230671 -0.029578 0.247747 0.032567 14 H 0.013887 -0.195044 -0.013992 -0.327938 0.287100 0.026003 15 H 0.001259 -0.003064 0.007399 -0.431698 -0.503290 -0.037798 16 H -0.000013 -0.000152 0.149086 -0.165299 0.352718 -0.434189 17 H -0.000057 -0.000111 0.166585 0.119506 -0.190147 -0.120671 18 H -0.000309 0.000172 -0.329858 0.058395 0.998175 -0.741703 7 8 9 10 11 12 1 Cl -0.616610 0.340319 -0.453169 0.444492 -0.513082 0.787062 2 Cl 0.321522 -0.720055 0.906961 -0.603561 0.508273 -0.423889 3 N -1.301582 -0.109024 -0.113436 0.117421 -0.207968 1.772681 4 N -0.401572 -1.487850 1.745757 -0.369642 0.093833 0.159147 5 C 0.017671 -0.396985 -1.464427 0.251010 0.185845 -1.157041 6 C 0.242933 0.151199 -0.394039 0.043722 0.081374 -0.642265 7 C 34.262604 -6.320855 4.488747 -7.689231 7.767674 -28.229380 8 C -6.320855 33.299198 -29.226539 8.575620 -7.793211 4.746425 9 C 4.488747 -29.226539 67.460320 -18.861250 9.379325 -21.266058 10 C -7.689231 8.575620 -18.861250 22.627874 -9.309824 9.407473 11 C 7.767674 -7.793211 9.379325 -9.309824 21.100412 -16.293279 12 C -28.229380 4.746425 -21.266058 9.407473 -16.293279 62.558819 13 H 5.511852 -0.162028 0.637234 -0.852390 2.411283 -9.762159 14 H -0.105853 5.686045 -10.517209 2.858589 -0.879856 0.570246 15 H -0.166232 0.749216 -0.526826 0.060944 -0.045291 0.097757 16 H 0.052888 -0.027598 -0.015821 0.011878 -0.003381 -0.008881 17 H 0.093808 0.092024 -0.060875 0.004600 0.002878 -0.023791 18 H -0.102723 0.027318 0.060719 -0.013654 0.018506 -0.067006 13 14 15 16 17 18 1 Cl -0.170644 0.013887 0.001259 -0.000013 -0.000057 -0.000309 2 Cl 0.012815 -0.195044 -0.003064 -0.000152 -0.000111 0.000172 3 N -0.230671 -0.013992 0.007399 0.149086 0.166585 -0.329858 4 N -0.029578 -0.327938 -0.431698 -0.165299 0.119506 0.058395 5 C 0.247747 0.287100 -0.503290 0.352718 -0.190147 0.998175 6 C 0.032567 0.026003 -0.037798 -0.434189 -0.120671 -0.741703 7 C 5.511852 -0.105853 -0.166232 0.052888 0.093808 -0.102723 8 C -0.162028 5.686045 0.749216 -0.027598 0.092024 0.027318 9 C 0.637234 -10.517209 -0.526826 -0.015821 -0.060875 0.060719 10 C -0.852390 2.858589 0.060944 0.011878 0.004600 -0.013654 11 C 2.411283 -0.879856 -0.045291 -0.003381 0.002878 0.018506 12 C -9.762159 0.570246 0.097757 -0.008881 -0.023791 -0.067006 13 H 4.480448 0.049205 -0.006377 0.002481 0.003242 0.005688 14 H 0.049205 4.653638 0.056292 0.007377 0.002540 0.001876 15 H -0.006377 0.056292 2.295320 -0.020471 0.001405 0.002586 16 H 0.002481 0.007377 -0.020471 2.208589 -0.274233 -0.318386 17 H 0.003242 0.002540 0.001405 -0.274233 1.921413 -0.327958 18 H 0.005688 0.001876 0.002586 -0.318386 -0.327958 2.272657 Mulliken charges: 1 1 Cl -0.230158 2 Cl -0.213819 3 N -0.489860 4 N 0.238997 5 C -0.953271 6 C 2.465843 7 C -1.825659 8 C -1.423218 9 C 4.220587 10 C -0.704072 11 C -0.503512 12 C 3.774138 13 H -1.180716 14 H -1.172905 15 H -0.531129 16 H -0.516594 17 H -0.410158 18 H -0.544494 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.230158 2 Cl -0.213819 3 N -0.489860 4 N -0.292132 5 C -0.953271 6 C 0.994597 7 C -1.825659 8 C -1.423218 9 C 3.047682 10 C -0.704072 11 C -0.503512 12 C 2.593422 Electronic spatial extent (au): = 7764.1477 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7395 Y= 3.5706 Z= 3.3308 Tot= 5.5989 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.6170 YY= -73.5165 ZZ= -61.6051 XY= 14.4908 XZ= 20.9241 YZ= 19.8337 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7041 YY= -5.6037 ZZ= 6.3078 XY= 14.4908 XZ= 20.9241 YZ= 19.8337 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -468.9556 YYY= -106.8486 ZZZ= -585.2890 XYY= -124.9307 XXY= 17.9261 XXZ= -141.4541 XZZ= -76.9527 YZZ= 35.3059 YYZ= -180.7234 XYZ= 78.2906 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3231.4788 YYYY= -1910.6363 ZZZZ= -4129.7027 XXXY= -705.1854 XXXZ= -1101.7994 YYYX= -802.0130 YYYZ= -245.4322 ZZZX= -1010.6523 ZZZY= -59.4145 XXYY= -650.1830 XXZZ= -968.4835 YYZZ= -919.6626 XXYZ= 187.0061 YYXZ= -248.0593 ZZXY= -14.7512 N-N= 8.354502353694D+02 E-N=-4.830628981989D+03 KE= 1.335786554451D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Feb 23 07:22:08 2023, MaxMem= 3221225472 cpu: 1.6 elap: 0.1 (Enter /home/hideyoshi/.local/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= 38 42 36 Total possible points= 57456 Number of Points to Fit= 11818 ********************************************************************** Electrostatic Properties Using The SCF Density. ********************************************************************** Atomic Center 1 is at 0.529510 -1.626650 1.247340 Atomic Center 2 is at 0.362930 -1.511550 4.375370 Atomic Center 3 is at 3.703160 2.470260 1.679280 Atomic Center 4 is at 3.582140 2.531110 3.906530 Atomic Center 5 is at 4.112500 3.089530 2.782510 Atomic Center 6 is at 5.073000 4.218890 2.804340 Atomic Center 7 is at 2.860410 1.456340 2.124310 Atomic Center 8 is at 2.790650 1.491600 3.517640 Atomic Center 9 is at 2.019660 0.586860 4.234070 Atomic Center 10 is at 1.332680 -0.367920 3.533240 Atomic Center 11 is at 1.403870 -0.417400 2.127430 Atomic Center 12 is at 2.171300 0.490750 1.403730 Atomic Center 13 is at 2.221130 0.451520 0.476230 Atomic Center 14 is at 1.970540 0.627800 5.162610 Atomic Center 15 is at 3.801550 2.769370 4.720690 Atomic Center 16 is at 5.682390 4.106860 3.538440 Atomic Center 17 is at 4.594600 5.044580 2.908320 Atomic Center 18 is at 5.565630 4.235950 1.980820 11818 points will be used for fitting atomic charges Fitting point charges to electrostatic potential Charges from ESP fit, RMS= 0.00445 RRMS= 0.21659: ESP charges: 1 1 Cl -0.121150 2 Cl -0.107139 3 N -0.684426 4 N -0.516473 5 C 0.512777 6 C -0.083045 7 C 0.397921 8 C 0.129877 9 C -0.214313 10 C 0.036208 11 C 0.109865 12 C -0.287406 13 H 0.184608 14 H 0.158182 15 H 0.362283 16 H 0.021345 17 H 0.035903 18 H 0.064983 Sum of ESP charges = -0.00000 ESP charges with hydrogens summed into heavy atoms: 1 1 Cl -0.121150 2 Cl -0.107139 3 N -0.684426 4 N -0.154190 5 C 0.512777 6 C 0.039187 7 C 0.397921 8 C 0.129877 9 C -0.056131 10 C 0.036208 11 C 0.109865 12 C -0.102798 Charge= -0.00000 Dipole= 2.8484 3.7089 3.2829 Tot= 5.7138 ----------------------------------------------------------------- Electrostatic Properties (Atomic Units) ----------------------------------------------------------------- Center Electric -------- Electric Field -------- Potential X Y Z ----------------------------------------------------------------- 1 Atom -64.401432 2 Atom -64.396619 3 Atom -18.387902 4 Atom -18.314879 5 Atom -14.676262 6 Atom -14.781825 7 Atom -14.730467 8 Atom -14.711820 9 Atom -14.757462 10 Atom -14.693317 11 Atom -14.694730 12 Atom -14.765077 13 Atom -1.084814 14 Atom -1.072232 15 Atom -0.970686 16 Atom -1.079838 17 Atom -1.081408 18 Atom -1.087271 ----------------------------------------------------------------- Leave Link 602 at Thu Feb 23 07:22:08 2023, MaxMem= 3221225472 cpu: 5.0 elap: 0.3 (Enter /home/hideyoshi/.local/g16/l9999.exe) 1\1\GINC-VALFENDA\SP\RB3LYP\Aug-CC-pVDZ\C8H6Cl2N2\HIDEYOSHI\23-Feb-202 3\0\\#P b3lyp/aug-cc-pVDZ Pop=chelpg Density=Current NoSymm\\Crystal - Cycle number 1\\0,1\Cl,0,0.52951,-1.62665,1.24734\Cl,0,0.36293,-1.511 55,4.37537\N,0,3.70316,2.47026,1.67928\N,0,3.58214,2.53111,3.90653\C,0 ,4.1125,3.08953,2.78251\C,0,5.073,4.21889,2.80434\C,0,2.86041,1.45634, 2.12431\C,0,2.79065,1.4916,3.51764\C,0,2.01966,0.58686,4.23407\C,0,1.3 3268,-0.36792,3.53324\C,0,1.40387,-0.4174,2.12743\C,0,2.1713,0.49075,1 .40373\H,0,2.22113,0.45152,0.47623\H,0,1.97054,0.6278,5.16261\H,0,3.80 155,2.76937,4.72069\H,0,5.68239,4.10686,3.53844\H,0,4.5946,5.04458,2.9 0832\H,0,5.56563,4.23595,1.98082\\Version=EM64L-G16RevB.01\HF=-1338.35 98238\RMSD=4.839e-09\Dipole=1.0777846,1.4047677,1.3104205\Quadrupole=- 0.5234839,-4.1661813,4.6896652,10.7735364,15.5565506,14.7458585\PG=C01 [X(C8H6Cl2N2)]\\@ NEVER LOSE YOUR IGNORANCE, IT CAN'T BE REPLACED. -- ANDY CAPP Job cpu time: 0 days 0 hours 14 minutes 59.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 45.0 seconds. File lengths (MBytes): RWF= 63 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Thu Feb 23 07:22:08 2023.