Job submitted to: compute-0-16.local Entering Gaussian System, Link 0=/usr/software/gaussian16/g16.revA03_sse4_2/g16/g16 Initial command: /usr/software/gaussian16/g16.revA03_sse4_2/g16/l1.exe "/scr/dsmall/46094/Gau-49045.inp" -scrdir="/scr/dsmall/46094/" Entering Link 1 = /usr/software/gaussian16/g16.revA03_sse4_2/g16/l1.exe PID= 49046. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, 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 A.03, 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-G16RevA.03 25-Dec-2016 11-Dec-2017 ****************************************** %nproc=8 Will use up to 8 processors via shared memory. %mem=60GB %chk=reactant_stable_reopt.chk ------------------------------------------ #p stable=opt b3lyp/Def2TZVP symmetry=none ------------------------------------------ 1/38=1,172=1/1; 2/12=2,15=3,17=6,18=5,40=1/2; 3/5=44,7=101,11=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=2,28=1/1; 8/6=1,10=90,11=11/1; 9/8=-3,42=1,46=1/14; 5/5=2,8=3,17=40,38=5/8(-2); 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Mon Dec 11 11:41:37 2017, MaxMem= 8053063680 cpu: 0.4 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l101.exe) ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0.68524 1.07827 C 0. -0.68524 1.07827 H 0. 1.19389 2.04953 H 0. -1.19389 2.04953 C 0. 1.51276 -0.07375 C 0. -1.51276 -0.07375 C 0. 2.27387 -1.03095 C 0. -2.27387 -1.03095 H 0. 2.91409 -1.89097 H 0. -2.91409 -1.89097 ITRead= 0 0 0 0 0 0 0 0 0 0 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 NAtoms= 10 NQM= 10 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 12 1 1 12 12 12 12 1 1 AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 NucSpn= 0 0 1 1 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 Leave Link 101 at Mon Dec 11 11:41:38 2017, MaxMem= 8053063680 cpu: 1.6 elap: 0.2 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.685239 1.078274 2 6 0 0.000000 -0.685239 1.078274 3 1 0 0.000000 1.193890 2.049528 4 1 0 0.000000 -1.193890 2.049528 5 6 0 0.000000 1.512764 -0.073748 6 6 0 0.000000 -1.512764 -0.073748 7 6 0 0.000000 2.273868 -1.030953 8 6 0 0.000000 -2.273868 -1.030953 9 1 0 0.000000 2.914088 -1.890968 10 1 0 0.000000 -2.914088 -1.890968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370477 0.000000 3 H 1.096385 2.115292 0.000000 4 H 2.115292 1.096385 2.387779 0.000000 5 C 1.418433 2.481606 2.147087 3.440098 0.000000 6 C 2.481606 1.418433 3.440098 2.147087 3.025528 7 C 2.640565 3.633889 3.264310 4.638395 1.222915 8 C 3.633889 2.640565 4.638395 3.264310 3.905743 9 H 3.712703 4.665999 4.299604 5.692362 2.294776 10 H 4.665999 3.712703 5.692362 4.299604 4.785322 6 7 8 9 10 6 C 0.000000 7 C 3.905743 0.000000 8 C 1.222915 4.547737 0.000000 9 H 4.785322 1.072151 5.258756 0.000000 10 H 2.294776 5.258756 1.072151 5.828175 0.000000 Symmetry turned off by external request. Stoichiometry C6H4 Rotational constants (GHZ): 7.3014236 2.4034377 1.8082192 Leave Link 202 at Mon Dec 11 11:41:38 2017, MaxMem= 8053063680 cpu: 0.1 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 210 basis functions, 338 primitive gaussians, 240 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 164.3771592241 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= 10 NActive= 10 NUniq= 10 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 Mon Dec 11 11:41:38 2017, MaxMem= 8053063680 cpu: 1.0 elap: 0.2 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 10584 LenC2= 3342 LenP2D= 8440. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 210 RedAO= T EigKep= 1.39D-05 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 238 238 238 238 238 MxSgAt= 10 MxSgA2= 10. Leave Link 302 at Mon Dec 11 11:41:38 2017, MaxMem= 8053063680 cpu: 4.0 elap: 0.6 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 11 11:41:38 2017, MaxMem= 8053063680 cpu: 0.7 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l401.exe) ExpMin= 9.52D-02 ExpMax= 1.36D+04 ExpMxC= 4.63D+02 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= -231.045699595023 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Mon Dec 11 11:41:41 2017, MaxMem= 8053063680 cpu: 16.6 elap: 2.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l502.exe) Keep R1 ints in memory in canonical form, NReq=253997260. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 8053063680 LenX= 7807511808 LenY= 7807453767 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. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: E= -230.807018368847 DIIS: error= 3.73D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -230.807018368847 IErMin= 1 ErrMin= 3.73D-02 ErrMax= 3.73D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-01 BMatP= 1.65D-01 IDIUse=3 WtCom= 6.27D-01 WtEn= 3.73D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.161 Goal= None Shift= 0.000 GapD= 0.161 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=5.30D-03 MaxDP=2.33D-01 OVMax= 1.82D-01 Cycle 2 Pass 0 IDiag 1: E= -230.889199952345 Delta-E= -0.082181583498 Rises=F Damp=T DIIS: error= 4.12D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -230.889199952345 IErMin= 2 ErrMin= 4.12D-03 ErrMax= 4.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-03 BMatP= 1.65D-01 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.12D-02 Coeff-Com: -0.595D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.570D-01 0.106D+01 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=1.66D-03 MaxDP=9.14D-02 DE=-8.22D-02 OVMax= 1.00D-01 Cycle 3 Pass 0 IDiag 1: E= -230.971911346747 Delta-E= -0.082711394402 Rises=F Damp=F DIIS: error= 5.20D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -230.971911346747 IErMin= 2 ErrMin= 4.12D-03 ErrMax= 5.20D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-03 BMatP= 5.78D-03 IDIUse=3 WtCom= 9.48D-01 WtEn= 5.20D-02 Coeff-Com: -0.627D-01 0.422D+00 0.641D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.594D-01 0.400D+00 0.660D+00 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=3.56D-04 MaxDP=9.96D-03 DE=-8.27D-02 OVMax= 2.10D-02 Cycle 4 Pass 0 IDiag 1: E= -230.973433130762 Delta-E= -0.001521784015 Rises=F Damp=F DIIS: error= 3.71D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -230.973433130762 IErMin= 4 ErrMin= 3.71D-03 ErrMax= 3.71D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-03 BMatP= 2.76D-03 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.71D-02 Coeff-Com: -0.379D-01 0.153D+00 0.441D+00 0.444D+00 Coeff-En: 0.000D+00 0.000D+00 0.333D+00 0.667D+00 Coeff: -0.365D-01 0.147D+00 0.437D+00 0.452D+00 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=1.31D-04 MaxDP=3.86D-03 DE=-1.52D-03 OVMax= 1.57D-02 Cycle 5 Pass 0 IDiag 1: E= -230.974574099750 Delta-E= -0.001140968988 Rises=F Damp=F DIIS: error= 2.28D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -230.974574099750 IErMin= 5 ErrMin= 2.28D-03 ErrMax= 2.28D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-04 BMatP= 1.54D-03 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.28D-02 Coeff-Com: -0.188D-01 0.527D-01 0.231D+00 0.333D+00 0.402D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.203D+00 0.797D+00 Coeff: -0.184D-01 0.515D-01 0.226D+00 0.330D+00 0.411D+00 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=6.41D-05 MaxDP=1.41D-03 DE=-1.14D-03 OVMax= 7.53D-03 Cycle 6 Pass 0 IDiag 1: E= -230.974880736177 Delta-E= -0.000306636427 Rises=F Damp=F DIIS: error= 3.78D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -230.974880736177 IErMin= 6 ErrMin= 3.78D-04 ErrMax= 3.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.36D-06 BMatP= 2.85D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.78D-03 Coeff-Com: -0.581D-02 0.112D-01 0.704D-01 0.118D+00 0.221D+00 0.585D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.579D-02 0.111D-01 0.702D-01 0.118D+00 0.220D+00 0.586D+00 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=1.27D-05 MaxDP=2.43D-04 DE=-3.07D-04 OVMax= 9.44D-04 Cycle 7 Pass 0 IDiag 1: E= -230.974890464622 Delta-E= -0.000009728446 Rises=F Damp=F DIIS: error= 2.76D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -230.974890464622 IErMin= 7 ErrMin= 2.76D-05 ErrMax= 2.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.92D-08 BMatP= 9.36D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.817D-03 0.802D-03 0.916D-02 0.169D-01 0.461D-01 0.150D+00 Coeff-Com: 0.778D+00 Coeff: -0.817D-03 0.802D-03 0.916D-02 0.169D-01 0.461D-01 0.150D+00 Coeff: 0.778D+00 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=2.69D-06 MaxDP=4.58D-05 DE=-9.73D-06 OVMax= 1.01D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -230.974894626644 Delta-E= -0.000004162022 Rises=F Damp=F DIIS: error= 4.85D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -230.974894626644 IErMin= 1 ErrMin= 4.85D-06 ErrMax= 4.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-09 BMatP= 4.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=2.69D-06 MaxDP=4.58D-05 DE=-4.16D-06 OVMax= 6.66D-05 Cycle 9 Pass 1 IDiag 1: E= -230.974894625757 Delta-E= 0.000000000887 Rises=F Damp=F DIIS: error= 9.45D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -230.974894626644 IErMin= 1 ErrMin= 4.85D-06 ErrMax= 9.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.97D-09 BMatP= 4.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.596D+00 0.404D+00 Coeff: 0.596D+00 0.404D+00 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=4.21D-07 MaxDP=9.18D-06 DE= 8.87D-10 OVMax= 4.36D-05 Cycle 10 Pass 1 IDiag 1: E= -230.974894632068 Delta-E= -0.000000006312 Rises=F Damp=F DIIS: error= 5.32D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -230.974894632068 IErMin= 1 ErrMin= 4.85D-06 ErrMax= 5.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-09 BMatP= 4.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.134D+00 0.319D+00 0.548D+00 Coeff: 0.134D+00 0.319D+00 0.548D+00 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=2.74D-07 MaxDP=5.52D-06 DE=-6.31D-09 OVMax= 1.74D-05 Cycle 11 Pass 1 IDiag 1: E= -230.974894634093 Delta-E= -0.000000002024 Rises=F Damp=F DIIS: error= 7.52D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -230.974894634093 IErMin= 4 ErrMin= 7.52D-07 ErrMax= 7.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.27D-11 BMatP= 2.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.833D-03 0.108D+00 0.251D+00 0.641D+00 Coeff: -0.833D-03 0.108D+00 0.251D+00 0.641D+00 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=1.07D-07 MaxDP=2.16D-06 DE=-2.02D-09 OVMax= 2.97D-06 Cycle 12 Pass 1 IDiag 1: E= -230.974894634160 Delta-E= -0.000000000067 Rises=F Damp=F DIIS: error= 3.35D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -230.974894634160 IErMin= 5 ErrMin= 3.35D-07 ErrMax= 3.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.34D-12 BMatP= 7.27D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.784D-02 0.409D-01 0.987D-01 0.345D+00 0.523D+00 Coeff: -0.784D-02 0.409D-01 0.987D-01 0.345D+00 0.523D+00 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=1.71D-08 MaxDP=2.87D-07 DE=-6.74D-11 OVMax= 1.15D-06 Cycle 13 Pass 1 IDiag 1: E= -230.974894634168 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 2.57D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -230.974894634168 IErMin= 6 ErrMin= 2.57D-08 ErrMax= 2.57D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-14 BMatP= 8.34D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-02 0.659D-02 0.151D-01 0.578D-01 0.121D+00 0.801D+00 Coeff: -0.182D-02 0.659D-02 0.151D-01 0.578D-01 0.121D+00 0.801D+00 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=1.77D-09 MaxDP=4.03D-08 DE=-8.47D-12 OVMax= 7.14D-08 SCF Done: E(RB3LYP) = -230.974894634 A.U. after 13 cycles NFock= 13 Conv=0.18D-08 -V/T= 2.0067 KE= 2.294313217211D+02 PE=-8.640028640306D+02 EE= 2.392194884511D+02 Leave Link 502 at Mon Dec 11 11:42:26 2017, MaxMem= 8053063680 cpu: 214.3 elap: 45.7 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.22060 -10.21994 -10.19405 -10.19403 -10.18705 Alpha occ. eigenvalues -- -10.18704 -0.83287 -0.76946 -0.73444 -0.65480 Alpha occ. eigenvalues -- -0.56600 -0.52969 -0.51066 -0.47923 -0.42437 Alpha occ. eigenvalues -- -0.36830 -0.31219 -0.29001 -0.28846 -0.24278 Alpha virt. eigenvalues -- -0.07468 0.00336 0.02881 0.05130 0.06678 Alpha virt. eigenvalues -- 0.06733 0.07500 0.09229 0.10825 0.11611 Alpha virt. eigenvalues -- 0.14441 0.16027 0.18230 0.19159 0.22123 Alpha virt. eigenvalues -- 0.23014 0.24327 0.24776 0.25738 0.26356 Alpha virt. eigenvalues -- 0.30972 0.31329 0.34460 0.34600 0.36812 Alpha virt. eigenvalues -- 0.38028 0.38124 0.38603 0.41791 0.41933 Alpha virt. eigenvalues -- 0.43707 0.43936 0.48850 0.52579 0.54956 Alpha virt. eigenvalues -- 0.56178 0.56943 0.59018 0.59160 0.61221 Alpha virt. eigenvalues -- 0.62980 0.63697 0.64548 0.71174 0.71988 Alpha virt. eigenvalues -- 0.73357 0.77513 0.78386 0.83597 0.89175 Alpha virt. eigenvalues -- 0.90579 0.91958 0.93935 0.95126 0.95909 Alpha virt. eigenvalues -- 1.00168 1.00579 1.01252 1.04177 1.04698 Alpha virt. eigenvalues -- 1.06746 1.16291 1.22494 1.25071 1.30971 Alpha virt. eigenvalues -- 1.31629 1.33352 1.37295 1.39112 1.39795 Alpha virt. eigenvalues -- 1.40226 1.44448 1.46734 1.47012 1.53103 Alpha virt. eigenvalues -- 1.55581 1.55623 1.57427 1.59022 1.60168 Alpha virt. eigenvalues -- 1.61649 1.62060 1.66955 1.68040 1.72331 Alpha virt. eigenvalues -- 1.76691 1.79055 1.79094 1.86857 1.90591 Alpha virt. eigenvalues -- 1.96630 2.02151 2.07078 2.18693 2.19605 Alpha virt. eigenvalues -- 2.22208 2.24694 2.27389 2.33163 2.42346 Alpha virt. eigenvalues -- 2.44048 2.46152 2.49948 2.51048 2.51251 Alpha virt. eigenvalues -- 2.51518 2.52690 2.58318 2.59404 2.61281 Alpha virt. eigenvalues -- 2.62454 2.64388 2.65744 2.66420 2.67741 Alpha virt. eigenvalues -- 2.74082 2.75221 2.78272 2.83142 2.83472 Alpha virt. eigenvalues -- 2.84154 2.86907 2.87009 2.87139 2.87912 Alpha virt. eigenvalues -- 2.88780 2.92545 2.92626 2.93775 2.95546 Alpha virt. eigenvalues -- 2.96108 2.97340 3.01339 3.01495 3.02305 Alpha virt. eigenvalues -- 3.04949 3.05478 3.06476 3.08771 3.10896 Alpha virt. eigenvalues -- 3.14716 3.18131 3.19875 3.21485 3.22292 Alpha virt. eigenvalues -- 3.27283 3.30109 3.33136 3.33242 3.35394 Alpha virt. eigenvalues -- 3.35912 3.38378 3.38552 3.41045 3.53603 Alpha virt. eigenvalues -- 3.64294 3.68801 3.69964 3.71774 3.82664 Alpha virt. eigenvalues -- 3.88046 3.89903 3.96159 4.00471 4.04410 Alpha virt. eigenvalues -- 4.21489 4.22521 4.24235 4.35372 4.55105 Alpha virt. eigenvalues -- 4.56880 4.61155 4.68293 4.76259 4.86585 Alpha virt. eigenvalues -- 4.87220 4.94686 4.96887 4.97609 4.99306 Alpha virt. eigenvalues -- 5.09321 5.42652 5.42694 5.58962 22.38326 Alpha virt. eigenvalues -- 22.42862 22.48192 22.86201 23.26682 23.68708 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.093607 0.468918 0.407696 -0.069481 0.518503 -0.062226 2 C 0.468918 5.093607 -0.069481 0.407696 -0.062226 0.518503 3 H 0.407696 -0.069481 0.553637 -0.003762 -0.034564 0.011955 4 H -0.069481 0.407696 -0.003762 0.553637 0.011955 -0.034564 5 C 0.518503 -0.062226 -0.034564 0.011955 4.778568 0.008408 6 C -0.062226 0.518503 0.011955 -0.034564 0.008408 4.778568 7 C -0.140253 -0.009655 0.002479 0.001437 0.769327 0.004713 8 C -0.009655 -0.140253 0.001437 0.002479 0.004713 0.769327 9 H 0.002843 -0.000520 0.000044 0.000009 0.009914 0.000199 10 H -0.000520 0.002843 0.000009 0.000044 0.000199 0.009914 7 8 9 10 1 C -0.140253 -0.009655 0.002843 -0.000520 2 C -0.009655 -0.140253 -0.000520 0.002843 3 H 0.002479 0.001437 0.000044 0.000009 4 H 0.001437 0.002479 0.000009 0.000044 5 C 0.769327 0.004713 0.009914 0.000199 6 C 0.004713 0.769327 0.000199 0.009914 7 C 5.103221 0.007434 0.368572 0.000153 8 C 0.007434 5.103221 0.000153 0.368572 9 H 0.368572 0.000153 0.427678 0.000002 10 H 0.000153 0.368572 0.000002 0.427678 Mulliken charges: 1 1 C -0.209431 2 C -0.209431 3 H 0.130549 4 H 0.130549 5 C -0.004797 6 C -0.004797 7 C -0.107428 8 C -0.107428 9 H 0.191107 10 H 0.191107 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.078882 2 C -0.078882 5 C -0.004797 6 C -0.004797 7 C 0.083679 8 C 0.083679 Electronic spatial extent (au): = 633.9075 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 0.1483 Tot= 0.1483 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3924 YY= -31.2038 ZZ= -27.4834 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0326 YY= 1.1561 ZZ= 4.8765 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -1.2883 XYY= 0.0000 XXY= -0.0000 XXZ= 0.6550 XZZ= 0.0000 YZZ= -0.0000 YYZ= -20.6914 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -46.4714 YYYY= -594.4296 ZZZZ= -206.1482 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -124.8837 XXZZ= -52.8078 YYZZ= -83.1840 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.643771592241D+02 E-N=-8.640028641779D+02 KE= 2.294313217211D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Dec 11 11:42:27 2017, MaxMem= 8053063680 cpu: 2.0 elap: 0.3 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 210 NBasis= 210 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 210 NOA= 20 NOB= 20 NVA= 190 NVB= 190 **** Warning!!: The largest alpha MO coefficient is 0.52215839D+02 Leave Link 801 at Mon Dec 11 11:42:27 2017, MaxMem= 8053063680 cpu: 0.3 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l914.exe) RHF ground state Doing stability rather than CIS. Keep R1 and R2 ints in memory in canonical form, NReq=549589146. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 8053063680 DFT=T DoStab=T Mixed=T DoRPA=F DoScal=F NonHer=F Making orbital integer symmetry assigments: 24 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 2000 roots to seek: 24 dimension of matrix: 7600 Iteration 1 Dimension 24 NMult 0 NNew 24 CISAX will form 24 AO SS matrices at one time. NMat= 24 NSing= 12 JSym2X= 0. New state 1 was old state 2 Excitation Energies [eV] at current iteration: Root 1 : 2.050988399323364 Root 2 : 4.087472831498995 Root 3 : 4.280284373687271 Root 4 : 4.331533070032870 Root 5 : 4.667850141801265 Root 6 : 4.671063618099928 Root 7 : 5.361484348471985 Root 8 : 5.537186305562250 Root 9 : 5.604184384989319 Root 10 : 5.939549555135581 Root 11 : 5.965434980871671 Root 12 : 5.980995207268988 Root 13 : 6.035277972071869 Root 14 : 6.137033129326423 Root 15 : 6.201302925679626 Root 16 : 6.263830782474085 Root 17 : 6.958291694084594 Root 18 : 7.474874769607911 Root 19 : 7.491820351740150 Root 20 : 7.740224123876301 Root 21 : 7.741834043617709 Root 22 : 10.775762388370900 Root 23 : 12.608888686574920 Root 24 : 16.671251170118110 Iteration 2 Dimension 48 NMult 24 NNew 24 CISAX will form 24 AO SS matrices at one time. NMat= 24 NSing= 12 JSym2X= 0. Root 1 not converged, maximum delta is 0.132046013058026 Excitation Energies [eV] at current iteration: Root 1 : 1.400712861847221 Change is -0.650275537476142 Root 2 : 3.293971440283441 Change is -0.793501391215553 Root 3 : 3.704565723230865 Change is -0.575718650456406 Root 4 : 3.769637123396671 Change is -0.561895946636199 Root 5 : 3.840305191199006 Change is -2.125129789672665 Root 6 : 4.175430172428563 Change is -1.805565034840425 Root 7 : 4.617486135398411 Change is -0.053577482701516 Root 8 : 4.619908074724449 Change is -0.047942067076816 Root 9 : 4.709738213379483 Change is -0.827448092182768 Root 10 : 5.169859509106471 Change is -0.191624839365514 Root 11 : 5.291293580761935 Change is -0.743984391309934 Root 12 : 5.502256196018675 Change is -0.437293359116906 Root 13 : 5.539255900124932 Change is -0.064928484864387 Root 14 : 5.811309567438395 Change is -0.325723561888029 Root 15 : 6.003276927425782 Change is -0.260553855048304 Root 16 : 6.095170531261714 Change is -0.106132394417912 Root 17 : 6.780397301845923 Change is -0.177894392238671 Root 18 : 7.169578678606540 Change is -0.305296091001370 Root 19 : 7.219955921281850 Change is -0.271864430458301 Root 20 : 7.669586121772849 Change is -0.070638002103452 Root 21 : 7.684545951537919 Change is -0.057288092079791 Root 22 : 8.411548769542204 Root 23 : 8.573484175154485 Change is -2.202278213216414 Root 24 : 9.870406750932800 Iteration 3 Dimension 54 NMult 48 NNew 6 CISAX will form 6 AO SS matrices at one time. NMat= 6 NSing= 3 JSym2X= 0. Root 1 not converged, maximum delta is 0.008697775826657 Excitation Energies [eV] at current iteration: Root 1 : 1.386395630315411 Change is -0.014317231531810 Root 2 : 3.228980141711220 Change is -0.064991298572222 Root 3 : 3.676285027957435 Change is -0.028280695273430 Root 4 : 4.613185380371056 Change is -0.006722694353393 Root 5 : 4.616837559941657 Change is -0.000648575456754 Root 6 : 5.156001789198339 Change is -0.135291791563595 Iteration 4 Dimension 60 NMult 54 NNew 6 CISAX will form 6 AO SS matrices at one time. NMat= 6 NSing= 3 JSym2X= 0. Root 1 has converged. Excitation Energies [eV] at current iteration: Root 1 : 1.386222837598031 Change is -0.000172792717381 Root 2 : 3.228179803526456 Change is -0.000800338184763 Root 3 : 3.675474498599706 Change is -0.000810529357729 Root 4 : 4.612779212202063 Change is -0.000406168168993 Root 5 : 4.616584691503335 Change is -0.000252868438322 Root 6 : 5.134317418459905 Change is -0.021684370738434 Convergence achieved on expansion vectors. *********************************************************************** Stability analysis using singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Eigenvectors of the stability matrix: Excited state symmetry could not be determined. Eigenvector 1: Triplet-?Sym Eigenvalue= 0.0509428 =2.000 16 -> 21 -0.10024 16 -> 30 -0.10279 17 -> 24 0.13193 20 -> 21 0.66431 The wavefunction is stable under the perturbations considered. Leave Link 914 at Mon Dec 11 11:46:03 2017, MaxMem= 8053063680 cpu: 1728.1 elap: 216.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l508.exe) The wavefunction is already stable. Leave Link 508 at Mon Dec 11 11:46:03 2017, MaxMem= 8053063680 cpu: 0.0 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.22060 -10.21994 -10.19405 -10.19403 -10.18705 Alpha occ. eigenvalues -- -10.18704 -0.83287 -0.76946 -0.73444 -0.65480 Alpha occ. eigenvalues -- -0.56600 -0.52969 -0.51066 -0.47923 -0.42437 Alpha occ. eigenvalues -- -0.36830 -0.31219 -0.29001 -0.28846 -0.24278 Alpha virt. eigenvalues -- -0.07468 0.00336 0.02881 0.05130 0.06678 Alpha virt. eigenvalues -- 0.06733 0.07500 0.09229 0.10825 0.11611 Alpha virt. eigenvalues -- 0.14441 0.16027 0.18230 0.19159 0.22123 Alpha virt. eigenvalues -- 0.23014 0.24327 0.24776 0.25738 0.26356 Alpha virt. eigenvalues -- 0.30972 0.31329 0.34460 0.34600 0.36812 Alpha virt. eigenvalues -- 0.38028 0.38124 0.38603 0.41791 0.41933 Alpha virt. eigenvalues -- 0.43707 0.43936 0.48850 0.52579 0.54956 Alpha virt. eigenvalues -- 0.56178 0.56943 0.59018 0.59160 0.61221 Alpha virt. eigenvalues -- 0.62980 0.63697 0.64548 0.71174 0.71988 Alpha virt. eigenvalues -- 0.73357 0.77513 0.78386 0.83597 0.89175 Alpha virt. eigenvalues -- 0.90579 0.91958 0.93935 0.95126 0.95909 Alpha virt. eigenvalues -- 1.00168 1.00579 1.01252 1.04177 1.04698 Alpha virt. eigenvalues -- 1.06746 1.16291 1.22494 1.25071 1.30971 Alpha virt. eigenvalues -- 1.31629 1.33352 1.37295 1.39112 1.39795 Alpha virt. eigenvalues -- 1.40226 1.44448 1.46734 1.47012 1.53103 Alpha virt. eigenvalues -- 1.55581 1.55623 1.57427 1.59022 1.60168 Alpha virt. eigenvalues -- 1.61649 1.62060 1.66955 1.68040 1.72331 Alpha virt. eigenvalues -- 1.76691 1.79055 1.79094 1.86857 1.90591 Alpha virt. eigenvalues -- 1.96630 2.02151 2.07078 2.18693 2.19605 Alpha virt. eigenvalues -- 2.22208 2.24694 2.27389 2.33163 2.42346 Alpha virt. eigenvalues -- 2.44048 2.46152 2.49948 2.51048 2.51251 Alpha virt. eigenvalues -- 2.51518 2.52690 2.58318 2.59404 2.61281 Alpha virt. eigenvalues -- 2.62454 2.64388 2.65744 2.66420 2.67741 Alpha virt. eigenvalues -- 2.74082 2.75221 2.78272 2.83142 2.83472 Alpha virt. eigenvalues -- 2.84154 2.86907 2.87009 2.87139 2.87912 Alpha virt. eigenvalues -- 2.88780 2.92545 2.92626 2.93775 2.95546 Alpha virt. eigenvalues -- 2.96108 2.97340 3.01339 3.01495 3.02305 Alpha virt. eigenvalues -- 3.04949 3.05478 3.06476 3.08771 3.10896 Alpha virt. eigenvalues -- 3.14716 3.18131 3.19875 3.21485 3.22292 Alpha virt. eigenvalues -- 3.27283 3.30109 3.33136 3.33242 3.35394 Alpha virt. eigenvalues -- 3.35912 3.38378 3.38552 3.41045 3.53603 Alpha virt. eigenvalues -- 3.64294 3.68801 3.69964 3.71774 3.82664 Alpha virt. eigenvalues -- 3.88046 3.89903 3.96159 4.00471 4.04410 Alpha virt. eigenvalues -- 4.21489 4.22521 4.24235 4.35372 4.55105 Alpha virt. eigenvalues -- 4.56880 4.61155 4.68293 4.76259 4.86585 Alpha virt. eigenvalues -- 4.87220 4.94686 4.96887 4.97609 4.99306 Alpha virt. eigenvalues -- 5.09321 5.42652 5.42694 5.58962 22.38326 Alpha virt. eigenvalues -- 22.42862 22.48192 22.86201 23.26682 23.68708 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.093607 0.468918 0.407696 -0.069481 0.518503 -0.062226 2 C 0.468918 5.093607 -0.069481 0.407696 -0.062226 0.518503 3 H 0.407696 -0.069481 0.553637 -0.003762 -0.034564 0.011955 4 H -0.069481 0.407696 -0.003762 0.553637 0.011955 -0.034564 5 C 0.518503 -0.062226 -0.034564 0.011955 4.778568 0.008408 6 C -0.062226 0.518503 0.011955 -0.034564 0.008408 4.778568 7 C -0.140253 -0.009655 0.002479 0.001437 0.769327 0.004713 8 C -0.009655 -0.140253 0.001437 0.002479 0.004713 0.769327 9 H 0.002843 -0.000520 0.000044 0.000009 0.009914 0.000199 10 H -0.000520 0.002843 0.000009 0.000044 0.000199 0.009914 7 8 9 10 1 C -0.140253 -0.009655 0.002843 -0.000520 2 C -0.009655 -0.140253 -0.000520 0.002843 3 H 0.002479 0.001437 0.000044 0.000009 4 H 0.001437 0.002479 0.000009 0.000044 5 C 0.769327 0.004713 0.009914 0.000199 6 C 0.004713 0.769327 0.000199 0.009914 7 C 5.103221 0.007434 0.368572 0.000153 8 C 0.007434 5.103221 0.000153 0.368572 9 H 0.368572 0.000153 0.427678 0.000002 10 H 0.000153 0.368572 0.000002 0.427678 Mulliken charges: 1 1 C -0.209431 2 C -0.209431 3 H 0.130549 4 H 0.130549 5 C -0.004797 6 C -0.004797 7 C -0.107428 8 C -0.107428 9 H 0.191107 10 H 0.191107 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.078882 2 C -0.078882 5 C -0.004797 6 C -0.004797 7 C 0.083679 8 C 0.083679 Electronic spatial extent (au): = 633.9075 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 0.1483 Tot= 0.1483 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3924 YY= -31.2038 ZZ= -27.4834 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0326 YY= 1.1561 ZZ= 4.8765 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -1.2883 XYY= 0.0000 XXY= -0.0000 XXZ= 0.6550 XZZ= 0.0000 YZZ= -0.0000 YYZ= -20.6914 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -46.4714 YYYY= -594.4296 ZZZZ= -206.1482 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -124.8837 XXZZ= -52.8078 YYZZ= -83.1840 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.643771592241D+02 E-N=-8.640028641779D+02 KE= 2.294313217211D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Dec 11 11:46:03 2017, MaxMem= 8053063680 cpu: 1.7 elap: 0.3 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l9999.exe) 1\1\GINC-COMPUTE-0-16\Stability\RB3LYP\def2TZVP\C6H4\DSMALL\11-Dec-201 7\0\\#p stable=opt b3lyp/Def2TZVP symmetry=none\\Title Card Required\\ 0,1\C,0,0.,0.685238635,1.078273863\C,0,0.,-0.685238635,1.078273863\H,0 ,0.,1.193889679,2.049528311\H,0,0.,-1.193889679,2.049528311\C,0,0.,1.5 12764202,-0.073747647\C,0,0.,-1.512764202,-0.073747647\C,0,0.,2.273868 333,-1.030952908\C,0,0.,-2.273868333,-1.030952908\H,0,0.,2.914087587,- 1.890968164\H,0,0.,-2.914087587,-1.890968164\\Version=ES64L-G16RevA.03 \HF=-230.9748946\RMSD=1.765e-09\Dipole=0.,0.,0.0583413\Quadrupole=-4.4 850535,0.8595135,3.62554,0.,0.,0.\PG=Unknown\\@ IF OTHER PEOPLE ARE GOING TO TALK, CONVERSATION IS SIMPLY IMPOSSIBLE. -- WHISTLER'S PRINCIPLE Job cpu time: 0 days 0 hours 32 minutes 51.4 seconds. Elapsed time: 0 days 0 hours 4 minutes 25.9 seconds. File lengths (MBytes): RWF= 206 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Mon Dec 11 11:46:03 2017.