Job submitted to: compute-0-27.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/46098/Gau-42489.inp" -scrdir="/scr/dsmall/46098/" Entering Link 1 = /usr/software/gaussian16/g16.revA03_sse4_2/g16/l1.exe PID= 42490. 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_opt.chk ---------------------------------------- #p opt freq b3lyp/Def2TZVP symmetry=none ---------------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,15=3,17=6,18=5,40=1/2; 3/5=44,7=101,11=2,25=1,30=1,71=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; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110,15=3/2; 99//99; 2/9=110,15=3/2; 3/5=44,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110,15=3/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Mon Dec 11 11:51:22 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 11:51:23 2017, MaxMem= 8053063680 cpu: 4.7 elap: 0.6 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3705 estimate D2E/DX2 ! ! R2 R(1,3) 1.0964 estimate D2E/DX2 ! ! R3 R(1,5) 1.4184 estimate D2E/DX2 ! ! R4 R(2,4) 1.0964 estimate D2E/DX2 ! ! R5 R(2,6) 1.4184 estimate D2E/DX2 ! ! R6 R(5,7) 1.2229 estimate D2E/DX2 ! ! R7 R(6,8) 1.2229 estimate D2E/DX2 ! ! R8 R(7,9) 1.0722 estimate D2E/DX2 ! ! R9 R(8,10) 1.0722 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.6413 estimate D2E/DX2 ! ! A2 A(2,1,5) 125.6906 estimate D2E/DX2 ! ! A3 A(3,1,5) 116.6681 estimate D2E/DX2 ! ! A4 A(1,2,4) 117.6413 estimate D2E/DX2 ! ! A5 A(1,2,6) 125.6906 estimate D2E/DX2 ! ! A6 A(4,2,6) 116.6681 estimate D2E/DX2 ! ! A7 L(1,5,7,10,-1) 182.7987 estimate D2E/DX2 ! ! A8 L(2,6,8,9,-1) 182.7987 estimate D2E/DX2 ! ! A9 L(5,7,9,10,-1) 178.1757 estimate D2E/DX2 ! ! A10 L(6,8,10,9,-1) 178.1757 estimate D2E/DX2 ! ! A11 L(1,5,7,10,-2) 180.0 estimate D2E/DX2 ! ! A12 L(2,6,8,9,-2) 180.0 estimate D2E/DX2 ! ! A13 L(5,7,9,10,-2) 180.0 estimate D2E/DX2 ! ! A14 L(6,8,10,9,-2) 180.0 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 180.0 estimate D2E/DX2 ! ! D3 D(5,1,2,4) 180.0 estimate D2E/DX2 ! ! D4 D(5,1,2,6) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 37 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 11 11:51:23 2017, MaxMem= 8053063680 cpu: 0.1 elap: 0.0 (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 1.370478 0.000000 3 H 1.096385 2.115292 0.000000 4 H 2.115292 1.096385 2.387780 0.000000 5 C 1.418433 2.481607 2.147087 3.440098 0.000000 6 C 2.481607 1.418433 3.440098 2.147087 3.025528 7 C 2.640564 3.633889 3.264309 4.638395 1.222915 8 C 3.633889 2.640564 4.638395 3.264309 3.905742 9 H 3.712703 4.666000 4.299603 5.692363 2.294776 10 H 4.666000 3.712703 5.692363 4.299603 4.785322 6 7 8 9 10 6 C 0.000000 7 C 3.905742 0.000000 8 C 1.222915 4.547736 0.000000 9 H 4.785322 1.072151 5.258756 0.000000 10 H 2.294776 5.258756 1.072151 5.828176 0.000000 Symmetry turned off by external request. Stoichiometry C6H4 Rotational constants (GHZ): 7.3014226 2.4034381 1.8082194 Leave Link 202 at Mon Dec 11 11:51:23 2017, MaxMem= 8053063680 cpu: 0.1 elap: 0.0 (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 164.3771596663 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 11:51:23 2017, MaxMem= 8053063680 cpu: 0.6 elap: 0.1 (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 11:51:23 2017, MaxMem= 8053063680 cpu: 3.2 elap: 0.4 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 11 11:51:24 2017, MaxMem= 8053063680 cpu: 0.4 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= -231.045699716465 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Mon Dec 11 11:51:25 2017, MaxMem= 8053063680 cpu: 14.6 elap: 1.9 (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= -230.807018279280 DIIS: error= 3.73D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -230.807018279280 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= -230.889199900118 Delta-E= -0.082181620838 Rises=F Damp=T DIIS: error= 4.12D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -230.889199900118 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= -230.971911355893 Delta-E= -0.082711455774 Rises=F Damp=F DIIS: error= 5.20D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -230.971911355893 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= -230.973433167756 Delta-E= -0.001521811863 Rises=F Damp=F DIIS: error= 3.71D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -230.973433167756 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= -230.974574114047 Delta-E= -0.001140946291 Rises=F Damp=F DIIS: error= 2.28D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -230.974574114047 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= -230.974880750528 Delta-E= -0.000306636481 Rises=F Damp=F DIIS: error= 3.78D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -230.974880750528 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= -230.974890479024 Delta-E= -0.000009728497 Rises=F Damp=F DIIS: error= 2.76D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -230.974890479024 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= -230.974894641022 Delta-E= -0.000004161997 Rises=F Damp=F DIIS: error= 4.85D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -230.974894641022 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= -230.974894640132 Delta-E= 0.000000000889 Rises=F Damp=F DIIS: error= 9.45D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -230.974894641022 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= 8.89D-10 OVMax= 4.36D-05 Cycle 10 Pass 1 IDiag 1: E= -230.974894646436 Delta-E= -0.000000006304 Rises=F Damp=F DIIS: error= 5.32D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -230.974894646436 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=-6.30D-09 OVMax= 1.74D-05 Cycle 11 Pass 1 IDiag 1: E= -230.974894648469 Delta-E= -0.000000002033 Rises=F Damp=F DIIS: error= 7.52D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -230.974894648469 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=-2.03D-09 OVMax= 2.97D-06 Cycle 12 Pass 1 IDiag 1: E= -230.974894648539 Delta-E= -0.000000000071 Rises=F Damp=F DIIS: error= 3.35D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -230.974894648539 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=-7.05D-11 OVMax= 1.15D-06 Cycle 13 Pass 1 IDiag 1: E= -230.974894648542 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.57D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -230.974894648542 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=1.76D-09 MaxDP=4.03D-08 DE=-2.16D-12 OVMax= 7.14D-08 SCF Done: E(RB3LYP) = -230.974894649 A.U. after 13 cycles NFock= 13 Conv=0.18D-08 -V/T= 2.0067 KE= 2.294313224043D+02 PE=-8.640028663773D+02 EE= 2.392194896582D+02 Leave Link 502 at Mon Dec 11 11:52:08 2017, MaxMem= 8053063680 cpu: 201.6 elap: 42.8 (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 1.30970 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 3.30110 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 22.86200 23.26682 23.68708 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.093607 0.468917 0.407696 -0.069481 0.518503 -0.062227 2 C 0.468917 5.093607 -0.069481 0.407696 -0.062227 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 -0.062227 -0.034564 0.011955 4.778568 0.008408 6 C -0.062227 0.518503 0.011955 -0.034564 0.008408 4.778568 7 C -0.140253 -0.009654 0.002479 0.001437 0.769327 0.004713 8 C -0.009654 -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 -0.009654 0.002843 -0.000520 2 C -0.009654 -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 0.427677 0.000002 10 H 0.000153 0.368572 0.000002 0.427677 Mulliken charges: 1 1 C -0.209432 2 C -0.209432 3 H 0.130550 4 H 0.130550 5 C -0.004798 6 C -0.004798 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 -0.004798 6 C -0.004798 7 C 0.083680 8 C 0.083680 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= -594.4293 ZZZZ= -206.1482 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -124.8836 XXZZ= -52.8078 YYZZ= -83.1840 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.643771596663D+02 E-N=-8.640028665247D+02 KE= 2.294313224043D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Dec 11 11:52:09 2017, MaxMem= 8053063680 cpu: 1.9 elap: 0.3 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 10584 LenC2= 3342 LenP2D= 8440. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Mon Dec 11 11:52:09 2017, MaxMem= 8053063680 cpu: 2.5 elap: 0.3 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 11 11:52:09 2017, MaxMem= 8053063680 cpu: 0.3 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Dec 11 11:52:23 2017, MaxMem= 8053063680 cpu: 109.0 elap: 13.6 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l716.exe) Dipole =-5.54532503D-15-2.18491891D-13 5.83415962D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000000 -0.014560215 0.001618439 2 6 0.000000000 0.014560215 0.001618439 3 1 0.000000000 -0.003400127 -0.007217790 4 1 -0.000000000 0.003400127 -0.007217790 5 6 0.000000000 0.018642600 -0.022554059 6 6 0.000000000 -0.018642600 -0.022554059 7 6 -0.000000000 -0.018911199 0.022176922 8 6 0.000000000 0.018911199 0.022176922 9 1 -0.000000000 -0.004091302 0.005976488 10 1 -0.000000000 0.004091302 0.005976488 ------------------------------------------------------------------- Cartesian Forces: Max 0.022554059 RMS 0.011651653 Leave Link 716 at Mon Dec 11 11:52:23 2017, MaxMem= 8053063680 cpu: 0.3 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036352392 RMS 0.011351001 Search for a local minimum. Step number 1 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11351D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00471 0.00471 0.00471 0.00471 0.02479 Eigenvalues --- 0.02479 0.02479 0.04431 0.04431 0.04431 Eigenvalues --- 0.04431 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.34085 0.34085 0.36960 0.36960 0.42697 Eigenvalues --- 0.42697 0.50885 0.94103 0.94103 RFO step: Lambda=-4.74666677D-03 EMin= 4.70940137D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03781905 RMS(Int)= 0.00062022 Iteration 2 RMS(Cart)= 0.00062255 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 9.37D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58983 -0.02232 0.00000 -0.04346 -0.04346 2.54637 R2 2.07187 -0.00797 0.00000 -0.02307 -0.02307 2.04880 R3 2.68045 -0.00709 0.00000 -0.01643 -0.01643 2.66402 R4 2.07187 -0.00797 0.00000 -0.02307 -0.02307 2.04880 R5 2.68045 -0.00709 0.00000 -0.01643 -0.01643 2.66402 R6 2.31097 -0.03635 0.00000 -0.03844 -0.03844 2.27254 R7 2.31097 -0.03635 0.00000 -0.03844 -0.03844 2.27254 R8 2.02607 -0.00724 0.00000 -0.01933 -0.01933 2.00674 R9 2.02607 -0.00724 0.00000 -0.01933 -0.01933 2.00674 A1 2.05323 0.00089 0.00000 0.00452 0.00452 2.05774 A2 2.19371 -0.00108 0.00000 -0.00480 -0.00480 2.18891 A3 2.03624 0.00019 0.00000 0.00028 0.00028 2.03653 A4 2.05323 0.00089 0.00000 0.00452 0.00452 2.05774 A5 2.19371 -0.00108 0.00000 -0.00480 -0.00480 2.18891 A6 2.03624 0.00019 0.00000 0.00028 0.00028 2.03653 A7 3.19044 -0.00053 0.00000 -0.01089 -0.01089 3.17955 A8 3.19044 -0.00053 0.00000 -0.01089 -0.01089 3.17955 A9 3.10975 0.00058 0.00000 0.06149 0.06149 3.17124 A10 3.10975 0.00058 0.00000 0.06149 0.06149 3.17124 A11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.036352 0.000450 NO RMS Force 0.011351 0.000300 NO Maximum Displacement 0.093722 0.001800 NO RMS Displacement 0.038097 0.001200 NO Predicted change in Energy=-2.409125D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 11 11:52:23 2017, MaxMem= 8053063680 cpu: 0.2 elap: 0.1 (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 0.673740 1.069675 2 6 0 -0.000000 -0.673740 1.069675 3 1 0 0.000000 1.181061 2.027835 4 1 0 0.000000 -1.181061 2.027835 5 6 0 0.000000 1.490689 -0.079222 6 6 0 0.000000 -1.490689 -0.079222 7 6 0 -0.000000 2.224272 -1.032135 8 6 0 -0.000000 -2.224272 -1.032135 9 1 0 0.000000 2.896716 -1.854020 10 1 0 0.000000 -2.896716 -1.854020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347481 0.000000 3 H 1.084179 2.087668 0.000000 4 H 2.087668 1.084179 2.362122 0.000000 5 C 1.409741 2.450453 2.129685 3.402637 0.000000 6 C 2.450453 1.409741 3.402637 2.129685 2.981378 7 C 2.611849 3.579955 3.232909 4.578177 1.202575 8 C 3.579955 2.611849 4.578177 3.232909 3.835229 9 H 3.672820 4.614775 4.244086 5.630014 2.264248 10 H 4.614775 3.672820 5.630014 4.244086 4.732782 6 7 8 9 10 6 C 0.000000 7 C 3.835229 0.000000 8 C 1.202575 4.448545 0.000000 9 H 4.732782 1.061920 5.186522 0.000000 10 H 2.264248 5.186522 1.061920 5.793431 0.000000 Symmetry turned off by external request. Stoichiometry C6H4 Rotational constants (GHZ): 7.3896212 2.4933828 1.8643273 Leave Link 202 at Mon Dec 11 11:52:23 2017, MaxMem= 8053063680 cpu: 0.0 elap: 0.0 (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 166.5389109628 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 11:52:23 2017, MaxMem= 8053063680 cpu: 0.6 elap: 0.1 (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= 3346 LenP2D= 8474. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 210 RedAO= T EigKep= 1.23D-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 11:52:23 2017, MaxMem= 8053063680 cpu: 3.3 elap: 0.4 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 11 11:52:24 2017, MaxMem= 8053063680 cpu: 0.4 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l401.exe) Initial guess from the checkpoint file: "reactant_opt.chk" B after Tr= -0.000000 -0.000000 -0.007207 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 9.52D-02 ExpMax= 1.36D+04 ExpMxC= 4.63D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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= -231.065512369472 Leave Link 401 at Mon Dec 11 11:52:25 2017, MaxMem= 8053063680 cpu: 9.1 elap: 1.2 (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= -230.975441463201 DIIS: error= 5.74D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -230.975441463201 IErMin= 1 ErrMin= 5.74D-03 ErrMax= 5.74D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-03 BMatP= 3.51D-03 IDIUse=3 WtCom= 9.43D-01 WtEn= 5.74D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.680 Goal= None Shift= 0.000 GapD= 0.680 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.25D-03 MaxDP=2.32D-02 OVMax= 1.13D-02 Cycle 2 Pass 0 IDiag 1: E= -230.976848056586 Delta-E= -0.001406593385 Rises=F Damp=F DIIS: error= 9.92D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -230.976848056586 IErMin= 2 ErrMin= 9.92D-04 ErrMax= 9.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-04 BMatP= 3.51D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.92D-03 Coeff-Com: 0.738D-01 0.926D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.731D-01 0.927D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=1.42D-04 MaxDP=4.37D-03 DE=-1.41D-03 OVMax= 6.23D-03 Cycle 3 Pass 0 IDiag 1: E= -230.976880907815 Delta-E= -0.000032851230 Rises=F Damp=F DIIS: error= 1.14D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -230.976880907815 IErMin= 2 ErrMin= 9.92D-04 ErrMax= 1.14D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-04 BMatP= 1.51D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.14D-02 Coeff-Com: 0.339D-02 0.464D+00 0.533D+00 Coeff-En: 0.000D+00 0.438D+00 0.562D+00 Coeff: 0.335D-02 0.463D+00 0.533D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=7.33D-05 MaxDP=2.71D-03 DE=-3.29D-05 OVMax= 4.95D-03 Cycle 4 Pass 0 IDiag 1: E= -230.976979034521 Delta-E= -0.000098126705 Rises=F Damp=F DIIS: error= 6.14D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -230.976979034521 IErMin= 4 ErrMin= 6.14D-04 ErrMax= 6.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-05 BMatP= 1.15D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.14D-03 Coeff-Com: -0.191D-02 0.266D+00 0.363D+00 0.373D+00 Coeff-En: 0.000D+00 0.000D+00 0.107D+00 0.893D+00 Coeff: -0.190D-02 0.264D+00 0.361D+00 0.377D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=1.66D-05 MaxDP=4.15D-04 DE=-9.81D-05 OVMax= 2.05D-03 Cycle 5 Pass 0 IDiag 1: E= -230.977001136246 Delta-E= -0.000022101725 Rises=F Damp=F DIIS: error= 1.38D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -230.977001136246 IErMin= 5 ErrMin= 1.38D-04 ErrMax= 1.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-06 BMatP= 2.25D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.38D-03 Coeff-Com: -0.129D-02 0.865D-01 0.136D+00 0.252D+00 0.527D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.836D-01 0.916D+00 Coeff: -0.129D-02 0.863D-01 0.136D+00 0.252D+00 0.527D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=5.92D-06 MaxDP=1.51D-04 DE=-2.21D-05 OVMax= 4.12D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -230.977004879997 Delta-E= -0.000003743751 Rises=F Damp=F DIIS: error= 2.04D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -230.977004879997 IErMin= 1 ErrMin= 2.04D-05 ErrMax= 2.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.76D-08 BMatP= 8.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=5.92D-06 MaxDP=1.51D-04 DE=-3.74D-06 OVMax= 1.72D-04 Cycle 7 Pass 1 IDiag 1: E= -230.977004834137 Delta-E= 0.000000045860 Rises=F Damp=F DIIS: error= 2.85D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -230.977004879997 IErMin= 1 ErrMin= 2.04D-05 ErrMax= 2.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-07 BMatP= 8.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.558D+00 0.442D+00 Coeff: 0.558D+00 0.442D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=1.66D-06 MaxDP=4.12D-05 DE= 4.59D-08 OVMax= 9.66D-05 Cycle 8 Pass 1 IDiag 1: E= -230.977004967587 Delta-E= -0.000000133450 Rises=F Damp=F DIIS: error= 1.74D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -230.977004967587 IErMin= 3 ErrMin= 1.74D-06 ErrMax= 1.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.36D-10 BMatP= 8.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.188D+00 0.163D+00 0.649D+00 Coeff: 0.188D+00 0.163D+00 0.649D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=2.30D-07 MaxDP=5.18D-06 DE=-1.33D-07 OVMax= 8.89D-06 Cycle 9 Pass 1 IDiag 1: E= -230.977004968191 Delta-E= -0.000000000604 Rises=F Damp=F DIIS: error= 7.93D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -230.977004968191 IErMin= 4 ErrMin= 7.93D-07 ErrMax= 7.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-11 BMatP= 6.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.145D-01 0.168D-01 0.239D+00 0.730D+00 Coeff: 0.145D-01 0.168D-01 0.239D+00 0.730D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=1.44D-07 MaxDP=3.17D-06 DE=-6.04D-10 OVMax= 4.63D-06 Cycle 10 Pass 1 IDiag 1: E= -230.977004968185 Delta-E= 0.000000000006 Rises=F Damp=F DIIS: error= 9.98D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -230.977004968191 IErMin= 4 ErrMin= 7.93D-07 ErrMax= 9.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-11 BMatP= 5.85D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.575D-02-0.228D-02 0.117D+00 0.559D+00 0.332D+00 Coeff: -0.575D-02-0.228D-02 0.117D+00 0.559D+00 0.332D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=2.89D-08 MaxDP=5.88D-07 DE= 6.03D-12 OVMax= 2.98D-06 Cycle 11 Pass 1 IDiag 1: E= -230.977004968256 Delta-E= -0.000000000071 Rises=F Damp=F DIIS: error= 1.03D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -230.977004968256 IErMin= 6 ErrMin= 1.03D-07 ErrMax= 1.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.71D-13 BMatP= 5.85D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.476D-02-0.309D-02 0.382D-01 0.219D+00 0.154D+00 0.596D+00 Coeff: -0.476D-02-0.309D-02 0.382D-01 0.219D+00 0.154D+00 0.596D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=6.75D-09 MaxDP=1.23D-07 DE=-7.07D-11 OVMax= 2.25D-07 SCF Done: E(RB3LYP) = -230.977004968 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0052 KE= 2.297783950470D+02 PE=-8.686503800420D+02 EE= 2.413560690640D+02 Leave Link 502 at Mon Dec 11 11:53:01 2017, MaxMem= 8053063680 cpu: 177.7 elap: 36.2 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 10584 LenC2= 3346 LenP2D= 8474. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Mon Dec 11 11:53:01 2017, MaxMem= 8053063680 cpu: 2.6 elap: 0.4 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 11 11:53:01 2017, MaxMem= 8053063680 cpu: 0.3 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Dec 11 11:53:16 2017, MaxMem= 8053063680 cpu: 117.0 elap: 14.7 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l716.exe) Dipole = 3.09344799D-09 3.28626015D-13 9.23871033D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.001542204 0.001339113 2 6 -0.000000000 0.001542204 0.001339113 3 1 -0.000000000 0.000661447 -0.000038207 4 1 -0.000000000 -0.000661447 -0.000038207 5 6 -0.000000000 0.000361472 0.000237240 6 6 -0.000000000 -0.000361472 0.000237240 7 6 0.000000000 0.002691289 -0.000495971 8 6 0.000000000 -0.002691289 -0.000495971 9 1 -0.000000000 -0.000808756 -0.001042176 10 1 -0.000000000 0.000808756 -0.001042176 ------------------------------------------------------------------- Cartesian Forces: Max 0.002691289 RMS 0.000967015 Leave Link 716 at Mon Dec 11 11:53:16 2017, MaxMem= 8053063680 cpu: 0.3 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002580437 RMS 0.001276770 Search for a local minimum. Step number 2 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12768D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.11D-03 DEPred=-2.41D-03 R= 8.76D-01 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 5.0454D-01 3.6841D-01 Trust test= 8.76D-01 RLast= 1.23D-01 DXMaxT set to 3.68D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00471 0.00471 0.00471 0.00536 0.02479 Eigenvalues --- 0.02479 0.02479 0.04378 0.04431 0.04431 Eigenvalues --- 0.04431 0.15957 0.16000 0.22000 0.22060 Eigenvalues --- 0.33966 0.34085 0.36872 0.36960 0.42697 Eigenvalues --- 0.43652 0.51146 0.94103 0.94264 RFO step: Lambda=-1.54926379D-03 EMin= 4.70940137D-03 Quartic linear search produced a step of -0.11191. Maximum step size ( 0.368) exceeded in Quadratic search. -- Step size scaled by 0.804 Iteration 1 RMS(Cart)= 0.12728684 RMS(Int)= 0.02414624 Iteration 2 RMS(Cart)= 0.04493499 RMS(Int)= 0.00172423 Iteration 3 RMS(Cart)= 0.00168797 RMS(Int)= 0.00000152 Iteration 4 RMS(Cart)= 0.00000277 RMS(Int)= 0.00000000 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 5.50D-01 DCOld= 1.00D+10 DXMaxT= 3.68D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54637 0.00136 0.00486 -0.01554 -0.01068 2.53569 R2 2.04880 0.00028 0.00258 -0.00872 -0.00614 2.04266 R3 2.66402 0.00236 0.00184 -0.00263 -0.00080 2.66323 R4 2.04880 0.00028 0.00258 -0.00872 -0.00614 2.04266 R5 2.66402 0.00236 0.00184 -0.00263 -0.00080 2.66323 R6 2.27254 0.00237 0.00430 -0.01359 -0.00928 2.26325 R7 2.27254 0.00237 0.00430 -0.01359 -0.00928 2.26325 R8 2.00674 0.00029 0.00216 -0.00722 -0.00506 2.00168 R9 2.00674 0.00029 0.00216 -0.00722 -0.00506 2.00168 A1 2.05774 0.00031 -0.00051 0.00359 0.00309 2.06083 A2 2.18891 0.00062 0.00054 0.00006 0.00060 2.18951 A3 2.03653 -0.00093 -0.00003 -0.00365 -0.00368 2.03284 A4 2.05774 0.00031 -0.00051 0.00359 0.00309 2.06083 A5 2.18891 0.00062 0.00054 0.00006 0.00060 2.18951 A6 2.03653 -0.00093 -0.00003 -0.00365 -0.00368 2.03284 A7 3.17955 -0.00132 0.00122 -0.02554 -0.02432 3.15523 A8 3.17955 -0.00132 0.00122 -0.02554 -0.02432 3.15523 A9 3.17124 -0.00258 -0.00688 -0.25835 -0.26523 2.90601 A10 3.17124 -0.00258 -0.00688 -0.25835 -0.26523 2.90601 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A13 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002580 0.000450 NO RMS Force 0.001277 0.000300 NO Maximum Displacement 0.550295 0.001800 NO RMS Displacement 0.168300 0.001200 NO Predicted change in Energy=-9.497059D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 11 11:53:16 2017, MaxMem= 8053063680 cpu: 0.2 elap: 0.1 (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 0.670915 1.106346 2 6 0 0.000000 -0.670915 1.106346 3 1 0 -0.000000 1.179662 2.060066 4 1 0 -0.000000 -1.179662 2.060066 5 6 0 0.000000 1.488304 -0.041720 6 6 0 0.000000 -1.488304 -0.041720 7 6 0 0.000000 2.196174 -1.007802 8 6 0 0.000000 -2.196174 -1.007802 9 1 0 -0.000000 2.605512 -1.984757 10 1 0 -0.000000 -2.605512 -1.984757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341830 0.000000 3 H 1.080928 2.081878 0.000000 4 H 2.081878 1.080928 2.359324 0.000000 5 C 1.409320 2.445462 2.124328 3.396403 0.000000 6 C 2.445462 1.409320 3.396403 2.124328 2.976608 7 C 2.606922 3.562278 3.231890 4.561588 1.197662 8 C 3.562278 2.606922 4.561588 3.231890 3.809028 9 H 3.646586 4.504431 4.288782 5.539688 2.241327 10 H 4.504431 3.646586 5.539688 4.288782 4.531525 6 7 8 9 10 6 C 0.000000 7 C 3.809028 0.000000 8 C 1.197662 4.392349 0.000000 9 H 4.531525 1.059244 4.900065 0.000000 10 H 2.241327 4.900065 1.059244 5.211024 0.000000 Symmetry turned off by external request. Stoichiometry C6H4 Rotational constants (GHZ): 7.1931966 2.5757152 1.8965905 Leave Link 202 at Mon Dec 11 11:53:16 2017, MaxMem= 8053063680 cpu: 0.0 elap: 0.0 (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 167.2567004508 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 11:53:16 2017, MaxMem= 8053063680 cpu: 0.6 elap: 0.1 (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= 3355 LenP2D= 8511. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 210 RedAO= T EigKep= 1.27D-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 11:53:17 2017, MaxMem= 8053063680 cpu: 3.3 elap: 0.4 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 11 11:53:17 2017, MaxMem= 8053063680 cpu: 0.5 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l401.exe) Initial guess from the checkpoint file: "reactant_opt.chk" B after Tr= 0.000000 0.000000 0.046537 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 9.52D-02 ExpMax= 1.36D+04 ExpMxC= 4.63D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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= -231.066711151452 Leave Link 401 at Mon Dec 11 11:53:18 2017, MaxMem= 8053063680 cpu: 9.5 elap: 1.2 (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= -230.960762733363 DIIS: error= 9.33D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -230.960762733363 IErMin= 1 ErrMin= 9.33D-03 ErrMax= 9.33D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-02 BMatP= 1.49D-02 IDIUse=3 WtCom= 9.07D-01 WtEn= 9.33D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.684 Goal= None Shift= 0.000 GapD= 0.684 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.15D-03 MaxDP=6.89D-02 OVMax= 3.94D-02 Cycle 2 Pass 0 IDiag 1: E= -230.973370858027 Delta-E= -0.012608124664 Rises=F Damp=F DIIS: error= 1.65D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -230.973370858027 IErMin= 2 ErrMin= 1.65D-03 ErrMax= 1.65D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-04 BMatP= 1.49D-02 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.65D-02 Coeff-Com: 0.613D-03 0.999D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.603D-03 0.999D+00 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=2.71D-04 MaxDP=6.57D-03 DE=-1.26D-02 OVMax= 1.84D-02 Cycle 3 Pass 0 IDiag 1: E= -230.972308866184 Delta-E= 0.001061991842 Rises=F Damp=F DIIS: error= 4.23D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -230.973370858027 IErMin= 2 ErrMin= 1.65D-03 ErrMax= 4.23D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-03 BMatP= 3.33D-04 IDIUse=3 WtCom= 1.33D-01 WtEn= 8.67D-01 Coeff-Com: -0.165D-01 0.702D+00 0.315D+00 Coeff-En: 0.000D+00 0.756D+00 0.244D+00 Coeff: -0.220D-02 0.749D+00 0.253D+00 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=1.14D-04 MaxDP=2.51D-03 DE= 1.06D-03 OVMax= 1.14D-02 Cycle 4 Pass 0 IDiag 1: E= -230.973768740360 Delta-E= -0.001459874176 Rises=F Damp=F DIIS: error= 4.87D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -230.973768740360 IErMin= 4 ErrMin= 4.87D-04 ErrMax= 4.87D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-05 BMatP= 3.33D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.87D-03 Coeff-Com: -0.891D-02 0.211D+00 0.160D-01 0.782D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.887D-02 0.210D+00 0.159D-01 0.783D+00 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=4.92D-05 MaxDP=1.26D-03 DE=-1.46D-03 OVMax= 1.49D-03 Cycle 5 Pass 0 IDiag 1: E= -230.973790957278 Delta-E= -0.000022216917 Rises=F Damp=F DIIS: error= 1.34D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -230.973790957278 IErMin= 5 ErrMin= 1.34D-04 ErrMax= 1.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-06 BMatP= 2.22D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03 Coeff-Com: -0.251D-02 0.333D-01-0.190D-01 0.349D+00 0.639D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.251D-02 0.332D-01-0.190D-01 0.349D+00 0.640D+00 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=1.03D-05 MaxDP=2.48D-04 DE=-2.22D-05 OVMax= 5.78D-04 Cycle 6 Pass 0 IDiag 1: E= -230.973793149424 Delta-E= -0.000002192146 Rises=F Damp=F DIIS: error= 5.73D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -230.973793149424 IErMin= 6 ErrMin= 5.73D-05 ErrMax= 5.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-07 BMatP= 2.45D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.860D-04-0.140D-01-0.874D-02 0.523D-01 0.288D+00 0.682D+00 Coeff: 0.860D-04-0.140D-01-0.874D-02 0.523D-01 0.288D+00 0.682D+00 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=5.47D-06 MaxDP=1.34D-04 DE=-2.19D-06 OVMax= 2.05D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -230.973793490816 Delta-E= -0.000000341393 Rises=F Damp=F DIIS: error= 7.16D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -230.973793490816 IErMin= 1 ErrMin= 7.16D-06 ErrMax= 7.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-09 BMatP= 7.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=5.47D-06 MaxDP=1.34D-04 DE=-3.41D-07 OVMax= 5.41D-05 Cycle 8 Pass 1 IDiag 1: E= -230.973793496009 Delta-E= -0.000000005193 Rises=F Damp=F DIIS: error= 6.39D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -230.973793496009 IErMin= 2 ErrMin= 6.39D-06 ErrMax= 6.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-09 BMatP= 7.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.439D+00 0.561D+00 Coeff: 0.439D+00 0.561D+00 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=6.71D-07 MaxDP=1.31D-05 DE=-5.19D-09 OVMax= 2.15D-05 Cycle 9 Pass 1 IDiag 1: E= -230.973793500653 Delta-E= -0.000000004644 Rises=F Damp=F DIIS: error= 2.22D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -230.973793500653 IErMin= 3 ErrMin= 2.22D-06 ErrMax= 2.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.57D-10 BMatP= 5.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D+00 0.275D+00 0.608D+00 Coeff: 0.117D+00 0.275D+00 0.608D+00 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=2.79D-07 MaxDP=7.38D-06 DE=-4.64D-09 OVMax= 9.19D-06 Cycle 10 Pass 1 IDiag 1: E= -230.973793501006 Delta-E= -0.000000000353 Rises=F Damp=F DIIS: error= 1.47D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -230.973793501006 IErMin= 4 ErrMin= 1.47D-06 ErrMax= 1.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-10 BMatP= 5.57D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.276D-01 0.116D+00 0.397D+00 0.459D+00 Coeff: 0.276D-01 0.116D+00 0.397D+00 0.459D+00 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=1.45D-07 MaxDP=3.46D-06 DE=-3.53D-10 OVMax= 6.11D-06 Cycle 11 Pass 1 IDiag 1: E= -230.973793501143 Delta-E= -0.000000000137 Rises=F Damp=F DIIS: error= 8.35D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -230.973793501143 IErMin= 5 ErrMin= 8.35D-07 ErrMax= 8.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-11 BMatP= 1.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.648D-02 0.259D-01 0.157D+00 0.345D+00 0.478D+00 Coeff: -0.648D-02 0.259D-01 0.157D+00 0.345D+00 0.478D+00 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=5.94D-08 MaxDP=1.70D-06 DE=-1.37D-10 OVMax= 2.37D-06 Cycle 12 Pass 1 IDiag 1: E= -230.973793501178 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 2.95D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -230.973793501178 IErMin= 6 ErrMin= 2.95D-08 ErrMax= 2.95D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-13 BMatP= 3.87D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.245D-02 0.306D-02 0.240D-01 0.742D-01 0.113D+00 0.788D+00 Coeff: -0.245D-02 0.306D-02 0.240D-01 0.742D-01 0.113D+00 0.788D+00 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=3.74D-09 MaxDP=6.36D-08 DE=-3.50D-11 OVMax= 1.61D-07 SCF Done: E(RB3LYP) = -230.973793501 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0048 KE= 2.298686189066D+02 PE=-8.701280316921D+02 EE= 2.420289188336D+02 Leave Link 502 at Mon Dec 11 11:53:58 2017, MaxMem= 8053063680 cpu: 195.3 elap: 40.2 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 10584 LenC2= 3355 LenP2D= 8511. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Mon Dec 11 11:53:59 2017, MaxMem= 8053063680 cpu: 2.6 elap: 0.3 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 11 11:53:59 2017, MaxMem= 8053063680 cpu: 0.3 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Dec 11 11:54:13 2017, MaxMem= 8053063680 cpu: 115.5 elap: 14.5 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l716.exe) Dipole =-2.07912318D-08-4.63362682D-12-1.03183637D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000001 0.006236763 0.001992649 2 6 0.000000000 -0.006236763 0.001992649 3 1 0.000000000 0.000912884 0.002496185 4 1 0.000000000 -0.000912884 0.002496185 5 6 0.000000001 -0.007022730 0.009317813 6 6 0.000000000 0.007022730 0.009317813 7 6 -0.000000001 -0.000906192 -0.013696389 8 6 -0.000000001 0.000906192 -0.013696389 9 1 0.000000001 0.007319561 -0.000110258 10 1 0.000000001 -0.007319561 -0.000110258 ------------------------------------------------------------------- Cartesian Forces: Max 0.013696389 RMS 0.005342115 Leave Link 716 at Mon Dec 11 11:54:13 2017, MaxMem= 8053063680 cpu: 0.3 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014927570 RMS 0.006065523 Search for a local minimum. Step number 3 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .60655D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 3.21D-03 DEPred=-9.50D-04 R=-3.38D+00 Trust test=-3.38D+00 RLast= 3.77D-01 DXMaxT set to 1.84D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00471 0.00471 0.00471 0.02479 0.02479 Eigenvalues --- 0.02479 0.03192 0.04431 0.04431 0.04431 Eigenvalues --- 0.08050 0.15923 0.16000 0.22000 0.22084 Eigenvalues --- 0.34039 0.34085 0.36960 0.36980 0.42697 Eigenvalues --- 0.42837 0.50914 0.94103 0.95627 RFO step: Lambda=-8.81355816D-05 EMin= 4.70940137D-03 Quartic linear search produced a step of -0.84837. Iteration 1 RMS(Cart)= 0.12904162 RMS(Int)= 0.01496563 Iteration 2 RMS(Cart)= 0.02109071 RMS(Int)= 0.00039249 Iteration 3 RMS(Cart)= 0.00052443 RMS(Int)= 0.00000019 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 4.80D-01 DCOld= 1.00D+10 DXMaxT= 1.84D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53569 0.00654 0.00906 0.00405 0.01310 2.54880 R2 2.04266 0.00263 0.00521 0.00177 0.00698 2.04964 R3 2.66323 0.00330 0.00068 0.00561 0.00628 2.66951 R4 2.04266 0.00263 0.00521 0.00177 0.00698 2.04964 R5 2.66323 0.00330 0.00068 0.00561 0.00628 2.66951 R6 2.26325 0.01493 0.00788 0.00440 0.01228 2.27553 R7 2.26325 0.01493 0.00788 0.00440 0.01228 2.27553 R8 2.00168 0.00293 0.00429 0.00181 0.00610 2.00778 R9 2.00168 0.00293 0.00429 0.00181 0.00610 2.00778 A1 2.06083 0.00003 -0.00262 0.00192 -0.00070 2.06013 A2 2.18951 -0.00081 -0.00051 0.00169 0.00118 2.19069 A3 2.03284 0.00078 0.00313 -0.00361 -0.00048 2.03236 A4 2.06083 0.00003 -0.00262 0.00192 -0.00070 2.06013 A5 2.18951 -0.00081 -0.00051 0.00169 0.00118 2.19069 A6 2.03284 0.00078 0.00313 -0.00361 -0.00048 2.03236 A7 3.15523 0.00667 0.02063 -0.00149 0.01914 3.17437 A8 3.15523 0.00667 0.02063 -0.00149 0.01914 3.17437 A9 2.90601 0.01343 0.22501 -0.00368 0.22134 3.12735 A10 2.90601 0.01343 0.22501 -0.00368 0.22134 3.12735 A11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 A12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A13 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 A14 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.014928 0.000450 NO RMS Force 0.006066 0.000300 NO Maximum Displacement 0.480009 0.001800 NO RMS Displacement 0.144454 0.001200 NO Predicted change in Energy=-1.813822D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 11 11:54:13 2017, MaxMem= 8053063680 cpu: 0.2 elap: 0.1 (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 0.674382 1.078147 2 6 0 0.000000 -0.674382 1.078147 3 1 0 -0.000000 1.184201 2.035484 4 1 0 0.000000 -1.184201 2.035484 5 6 0 -0.000000 1.495059 -0.071659 6 6 0 0.000000 -1.495059 -0.071659 7 6 0 0.000000 2.226360 -1.028320 8 6 0 -0.000000 -2.226360 -1.028320 9 1 0 0.000000 2.859522 -1.881519 10 1 0 -0.000000 -2.859522 -1.881519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348764 0.000000 3 H 1.084624 2.090652 0.000000 4 H 2.090652 1.084624 2.368403 0.000000 5 C 1.412645 2.455307 2.129949 3.408590 0.000000 6 C 2.455307 1.412645 3.408590 2.129949 2.990119 7 C 2.616455 3.584900 3.236200 4.584629 1.204160 8 C 3.584900 2.616455 4.584629 3.236200 3.842416 9 H 3.678921 4.609566 4.260236 5.629796 2.266572 10 H 4.609566 3.678921 5.629796 4.260236 4.715715 6 7 8 9 10 6 C 0.000000 7 C 3.842416 0.000000 8 C 1.204160 4.452720 0.000000 9 H 4.715715 1.062470 5.156951 0.000000 10 H 2.266572 5.156951 1.062470 5.719044 0.000000 Symmetry turned off by external request. Stoichiometry C6H4 Rotational constants (GHZ): 7.3364852 2.4916572 1.8599655 Leave Link 202 at Mon Dec 11 11:54:13 2017, MaxMem= 8053063680 cpu: 0.0 elap: 0.0 (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 166.3057626406 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 11:54:14 2017, MaxMem= 8053063680 cpu: 0.6 elap: 0.1 (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= 3346 LenP2D= 8476. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 210 RedAO= T EigKep= 1.25D-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 11:54:14 2017, MaxMem= 8053063680 cpu: 3.4 elap: 0.4 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 11 11:54:14 2017, MaxMem= 8053063680 cpu: 0.4 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l401.exe) Lowest energy guess from the checkpoint file: "reactant_opt.chk" B after Tr= 0.000000 0.000000 0.009378 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.000000 -0.000000 -0.037160 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 1.52D-01 Max alpha theta= 2.707 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Mon Dec 11 11:54:14 2017, MaxMem= 8053063680 cpu: 2.6 elap: 0.4 (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= -230.977105470990 DIIS: error= 1.00D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -230.977105470990 IErMin= 1 ErrMin= 1.00D-03 ErrMax= 1.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.12D-05 BMatP= 9.12D-05 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.00D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 10.048 Goal= None Shift= 0.000 RMSDP=3.55D-04 MaxDP=7.35D-03 OVMax= 2.41D-03 Cycle 2 Pass 0 IDiag 1: E= -230.977128286758 Delta-E= -0.000022815769 Rises=F Damp=F DIIS: error= 3.86D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -230.977128286758 IErMin= 2 ErrMin= 3.86D-04 ErrMax= 3.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-05 BMatP= 9.12D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.86D-03 Coeff-Com: 0.190D+00 0.810D+00 Coeff-En: 0.152D-01 0.985D+00 Coeff: 0.189D+00 0.811D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=3.25D-05 MaxDP=8.88D-04 DE=-2.28D-05 OVMax= 2.46D-03 Cycle 3 Pass 0 IDiag 1: E= -230.977115279348 Delta-E= 0.000013007410 Rises=F Damp=F DIIS: error= 5.01D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -230.977128286758 IErMin= 2 ErrMin= 3.86D-04 ErrMax= 5.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-05 BMatP= 1.40D-05 IDIUse=3 WtCom= 3.09D-01 WtEn= 6.91D-01 Coeff-Com: 0.277D-01 0.576D+00 0.396D+00 Coeff-En: 0.000D+00 0.629D+00 0.371D+00 Coeff: 0.856D-02 0.613D+00 0.379D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=1.66D-05 MaxDP=4.13D-04 DE= 1.30D-05 OVMax= 1.83D-03 Cycle 4 Pass 0 IDiag 1: E= -230.977140622831 Delta-E= -0.000025343483 Rises=F Damp=F DIIS: error= 1.64D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -230.977140622831 IErMin= 4 ErrMin= 1.64D-04 ErrMax= 1.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-06 BMatP= 1.40D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.64D-03 Coeff-Com: -0.113D-02 0.316D+00 0.239D+00 0.446D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.113D-02 0.316D+00 0.239D+00 0.447D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=7.41D-06 MaxDP=2.86D-04 DE=-2.53D-05 OVMax= 5.05D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -230.977145142514 Delta-E= -0.000004519683 Rises=F Damp=F DIIS: error= 1.96D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -230.977145142514 IErMin= 1 ErrMin= 1.96D-05 ErrMax= 1.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-08 BMatP= 3.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=7.41D-06 MaxDP=2.86D-04 DE=-4.52D-06 OVMax= 1.67D-04 Cycle 6 Pass 1 IDiag 1: E= -230.977145095640 Delta-E= 0.000000046874 Rises=F Damp=F DIIS: error= 3.54D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -230.977145142514 IErMin= 1 ErrMin= 1.96D-05 ErrMax= 3.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.15D-08 BMatP= 3.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.603D+00 0.397D+00 Coeff: 0.603D+00 0.397D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=1.30D-06 MaxDP=3.18D-05 DE= 4.69D-08 OVMax= 1.25D-04 Cycle 7 Pass 1 IDiag 1: E= -230.977145176893 Delta-E= -0.000000081253 Rises=F Damp=F DIIS: error= 9.73D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -230.977145176893 IErMin= 3 ErrMin= 9.73D-06 ErrMax= 9.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.91D-09 BMatP= 3.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.373D+00 0.277D+00 0.350D+00 Coeff: 0.373D+00 0.277D+00 0.350D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=2.96D-07 MaxDP=7.48D-06 DE=-8.13D-08 OVMax= 3.15D-05 Cycle 8 Pass 1 IDiag 1: E= -230.977145184490 Delta-E= -0.000000007597 Rises=F Damp=F DIIS: error= 1.46D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -230.977145184490 IErMin= 4 ErrMin= 1.46D-06 ErrMax= 1.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-10 BMatP= 7.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.645D-01 0.576D-01 0.162D+00 0.716D+00 Coeff: 0.645D-01 0.576D-01 0.162D+00 0.716D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=1.98D-07 MaxDP=4.46D-06 DE=-7.60D-09 OVMax= 6.11D-06 Cycle 9 Pass 1 IDiag 1: E= -230.977145184691 Delta-E= -0.000000000201 Rises=F Damp=F DIIS: error= 3.17D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -230.977145184691 IErMin= 5 ErrMin= 3.17D-07 ErrMax= 3.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-11 BMatP= 2.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.730D-02-0.149D-02 0.238D-01 0.267D+00 0.718D+00 Coeff: -0.730D-02-0.149D-02 0.238D-01 0.267D+00 0.718D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=7.10D-08 MaxDP=1.52D-06 DE=-2.01D-10 OVMax= 1.20D-06 Cycle 10 Pass 1 IDiag 1: E= -230.977145184713 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 3.95D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -230.977145184713 IErMin= 6 ErrMin= 3.95D-08 ErrMax= 3.95D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-13 BMatP= 1.31D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.303D-02-0.123D-02 0.561D-02 0.710D-01 0.219D+00 0.708D+00 Coeff: -0.303D-02-0.123D-02 0.561D-02 0.710D-01 0.219D+00 0.708D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=3.45D-09 MaxDP=4.93D-08 DE=-2.17D-11 OVMax= 1.22D-07 SCF Done: E(RB3LYP) = -230.977145185 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0054 KE= 2.297435934027D+02 PE=-8.681493391618D+02 EE= 2.411228379337D+02 Leave Link 502 at Mon Dec 11 11:54:49 2017, MaxMem= 8053063680 cpu: 172.8 elap: 34.3 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 10584 LenC2= 3346 LenP2D= 8476. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Mon Dec 11 11:54:49 2017, MaxMem= 8053063680 cpu: 2.6 elap: 0.4 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 11 11:54:49 2017, MaxMem= 8053063680 cpu: 0.3 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Dec 11 11:55:04 2017, MaxMem= 8053063680 cpu: 117.1 elap: 14.7 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l716.exe) Dipole =-2.28233548D-09-3.55271368D-14 6.66269038D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000791859 0.000181810 2 6 -0.000000000 0.000791859 0.000181810 3 1 0.000000000 0.000058687 -0.000085641 4 1 0.000000000 -0.000058687 -0.000085641 5 6 0.000000000 0.000523095 -0.000911273 6 6 0.000000000 -0.000523095 -0.000911273 7 6 -0.000000000 -0.000505064 0.000696140 8 6 0.000000000 0.000505064 0.000696140 9 1 0.000000000 -0.000042749 0.000118965 10 1 0.000000000 0.000042749 0.000118965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000911273 RMS 0.000410739 Leave Link 716 at Mon Dec 11 11:55:04 2017, MaxMem= 8053063680 cpu: 0.3 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000980264 RMS 0.000315214 Search for a local minimum. Step number 4 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .31521D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 DE= -1.40D-04 DEPred=-1.81D-04 R= 7.73D-01 TightC=F SS= 1.41D+00 RLast= 6.36D-02 DXNew= 3.0979D-01 1.9085D-01 Trust test= 7.73D-01 RLast= 6.36D-02 DXMaxT set to 1.91D-01 ITU= 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00471 0.00471 0.00471 0.02479 0.02479 Eigenvalues --- 0.02479 0.03046 0.04431 0.04431 0.04431 Eigenvalues --- 0.08529 0.15591 0.16000 0.22000 0.22137 Eigenvalues --- 0.34085 0.34103 0.36960 0.37014 0.42012 Eigenvalues --- 0.42697 0.52199 0.94103 1.02446 RFO step: Lambda=-4.06578769D-06 EMin= 4.70940137D-03 Quartic linear search produced a step of -0.04858. Iteration 1 RMS(Cart)= 0.00378192 RMS(Int)= 0.00000463 Iteration 2 RMS(Cart)= 0.00000698 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 9.54D-03 DCOld= 1.00D+10 DXMaxT= 1.91D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54880 -0.00076 -0.00012 -0.00126 -0.00138 2.54741 R2 2.04964 -0.00005 -0.00004 -0.00008 -0.00013 2.04952 R3 2.66951 0.00006 -0.00027 0.00059 0.00032 2.66983 R4 2.04964 -0.00005 -0.00004 -0.00008 -0.00013 2.04952 R5 2.66951 0.00006 -0.00027 0.00059 0.00032 2.66983 R6 2.27553 -0.00098 -0.00015 -0.00080 -0.00095 2.27458 R7 2.27553 -0.00098 -0.00015 -0.00080 -0.00095 2.27458 R8 2.00778 -0.00012 -0.00005 -0.00025 -0.00030 2.00748 R9 2.00778 -0.00012 -0.00005 -0.00025 -0.00030 2.00748 A1 2.06013 0.00012 -0.00012 0.00090 0.00078 2.06092 A2 2.19069 -0.00006 -0.00009 -0.00008 -0.00017 2.19052 A3 2.03236 -0.00007 0.00020 -0.00081 -0.00061 2.03175 A4 2.06013 0.00012 -0.00012 0.00090 0.00078 2.06092 A5 2.19069 -0.00006 -0.00009 -0.00008 -0.00017 2.19052 A6 2.03236 -0.00007 0.00020 -0.00081 -0.00061 2.03175 A7 3.17437 0.00021 0.00025 0.00349 0.00374 3.17811 A8 3.17437 0.00021 0.00025 0.00349 0.00374 3.17811 A9 3.12735 0.00007 0.00213 -0.00277 -0.00064 3.12671 A10 3.12735 0.00007 0.00213 -0.00277 -0.00064 3.12671 A11 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 A12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D1 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000980 0.000450 NO RMS Force 0.000315 0.000300 NO Maximum Displacement 0.009539 0.001800 NO RMS Displacement 0.003780 0.001200 NO Predicted change in Energy=-2.400475D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 11 11:55:04 2017, MaxMem= 8053063680 cpu: 0.2 elap: 0.1 (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 0.674017 1.076800 2 6 0 -0.000000 -0.674017 1.076800 3 1 0 0.000000 1.184552 2.033680 4 1 0 -0.000000 -1.184552 2.033680 5 6 0 -0.000000 1.494595 -0.073283 6 6 0 -0.000000 -1.494595 -0.073283 7 6 0 -0.000000 2.229004 -1.026927 8 6 0 -0.000000 -2.229004 -1.026927 9 1 0 0.000000 2.864570 -1.878137 10 1 0 0.000000 -2.864570 -1.878137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348034 0.000000 3 H 1.084558 2.090430 0.000000 4 H 2.090430 1.084558 2.369104 0.000000 5 C 1.412814 2.454704 2.129653 3.408391 0.000000 6 C 2.454704 1.412814 3.408391 2.129653 2.989191 7 C 2.616038 3.585135 3.233914 4.584722 1.203657 8 C 3.585135 2.616038 4.584722 3.233914 3.843777 9 H 3.678339 4.610125 4.257321 5.630072 2.265906 10 H 4.610125 3.678339 5.630072 4.257321 4.718031 6 7 8 9 10 6 C 0.000000 7 C 3.843777 0.000000 8 C 1.203657 4.458007 0.000000 9 H 4.718031 1.062311 5.164209 0.000000 10 H 2.265906 5.164209 1.062311 5.729140 0.000000 Symmetry turned off by external request. Stoichiometry C6H4 Rotational constants (GHZ): 7.3549904 2.4880083 1.8591161 Leave Link 202 at Mon Dec 11 11:55:04 2017, MaxMem= 8053063680 cpu: 0.1 elap: 0.0 (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 166.3241548942 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 11:55:04 2017, MaxMem= 8053063680 cpu: 0.6 elap: 0.1 (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= 3346 LenP2D= 8472. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 210 RedAO= T EigKep= 1.24D-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 11:55:05 2017, MaxMem= 8053063680 cpu: 3.4 elap: 0.5 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 11 11:55:05 2017, MaxMem= 8053063680 cpu: 0.5 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l401.exe) Initial guess from the checkpoint file: "reactant_opt.chk" B after Tr= -0.000000 -0.000000 -0.000745 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Mon Dec 11 11:55:05 2017, MaxMem= 8053063680 cpu: 1.8 elap: 0.3 (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. Cycle 1 Pass 1 IDiag 1: E= -230.977125391626 DIIS: error= 5.02D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -230.977125391626 IErMin= 1 ErrMin= 5.02D-04 ErrMax= 5.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-05 BMatP= 5.33D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.02D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.682 Goal= None Shift= 0.000 RMSDP=3.90D-05 MaxDP=6.71D-04 OVMax= 1.17D-03 Cycle 2 Pass 1 IDiag 1: E= -230.977147171278 Delta-E= -0.000021779652 Rises=F Damp=F DIIS: error= 3.17D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -230.977147171278 IErMin= 2 ErrMin= 3.17D-05 ErrMax= 3.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-07 BMatP= 5.33D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.984D-02 0.101D+01 Coeff: -0.984D-02 0.101D+01 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=4.78D-06 MaxDP=1.43D-04 DE=-2.18D-05 OVMax= 1.83D-04 Cycle 3 Pass 1 IDiag 1: E= -230.977147280033 Delta-E= -0.000000108755 Rises=F Damp=F DIIS: error= 3.73D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -230.977147280033 IErMin= 2 ErrMin= 3.17D-05 ErrMax= 3.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-07 BMatP= 1.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.649D-02 0.459D+00 0.547D+00 Coeff: -0.649D-02 0.459D+00 0.547D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=2.22D-06 MaxDP=7.64D-05 DE=-1.09D-07 OVMax= 1.76D-04 Cycle 4 Pass 1 IDiag 1: E= -230.977147352032 Delta-E= -0.000000071999 Rises=F Damp=F DIIS: error= 2.56D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -230.977147352032 IErMin= 4 ErrMin= 2.56D-05 ErrMax= 2.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-08 BMatP= 1.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.329D-02 0.196D+00 0.377D+00 0.430D+00 Coeff: -0.329D-02 0.196D+00 0.377D+00 0.430D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=7.48D-07 MaxDP=1.96D-05 DE=-7.20D-08 OVMax= 9.15D-05 Cycle 5 Pass 1 IDiag 1: E= -230.977147389500 Delta-E= -0.000000037468 Rises=F Damp=F DIIS: error= 7.41D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -230.977147389500 IErMin= 5 ErrMin= 7.41D-06 ErrMax= 7.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.95D-09 BMatP= 4.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.286D-03-0.800D-02 0.915D-01 0.299D+00 0.617D+00 Coeff: -0.286D-03-0.800D-02 0.915D-01 0.299D+00 0.617D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=3.18D-07 MaxDP=9.73D-06 DE=-3.75D-08 OVMax= 2.48D-05 Cycle 6 Pass 1 IDiag 1: E= -230.977147395784 Delta-E= -0.000000006284 Rises=F Damp=F DIIS: error= 1.22D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -230.977147395784 IErMin= 6 ErrMin= 1.22D-06 ErrMax= 1.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-10 BMatP= 5.95D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.437D-04-0.132D-01 0.213D-01 0.106D+00 0.267D+00 0.618D+00 Coeff: 0.437D-04-0.132D-01 0.213D-01 0.106D+00 0.267D+00 0.618D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=7.85D-08 MaxDP=1.84D-06 DE=-6.28D-09 OVMax= 3.53D-06 Cycle 7 Pass 1 IDiag 1: E= -230.977147395905 Delta-E= -0.000000000121 Rises=F Damp=F DIIS: error= 3.42D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -230.977147395905 IErMin= 7 ErrMin= 3.42D-07 ErrMax= 3.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-11 BMatP= 1.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.600D-04-0.605D-02 0.114D-02 0.209D-01 0.732D-01 0.307D+00 Coeff-Com: 0.604D+00 Coeff: 0.600D-04-0.605D-02 0.114D-02 0.209D-01 0.732D-01 0.307D+00 Coeff: 0.604D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=1.92D-08 MaxDP=3.51D-07 DE=-1.21D-10 OVMax= 1.15D-06 Cycle 8 Pass 1 IDiag 1: E= -230.977147395922 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 3.34D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -230.977147395922 IErMin= 8 ErrMin= 3.34D-08 ErrMax= 3.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-13 BMatP= 1.74D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-04-0.762D-03-0.434D-03 0.557D-03 0.551D-02 0.436D-01 Coeff-Com: 0.129D+00 0.822D+00 Coeff: 0.107D-04-0.762D-03-0.434D-03 0.557D-03 0.551D-02 0.436D-01 Coeff: 0.129D+00 0.822D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=3.16D-09 MaxDP=6.03D-08 DE=-1.67D-11 OVMax= 1.14D-07 SCF Done: E(RB3LYP) = -230.977147396 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0053 KE= 2.297503042190D+02 PE=-8.681925382030D+02 EE= 2.411409316938D+02 Leave Link 502 at Mon Dec 11 11:55:38 2017, MaxMem= 8053063680 cpu: 178.0 elap: 32.6 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 10584 LenC2= 3346 LenP2D= 8472. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Mon Dec 11 11:55:38 2017, MaxMem= 8053063680 cpu: 2.8 elap: 0.4 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 11 11:55:38 2017, MaxMem= 8053063680 cpu: 0.3 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Dec 11 11:55:53 2017, MaxMem= 8053063680 cpu: 118.9 elap: 14.9 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l716.exe) Dipole = 2.87138045D-08 1.52500235D-12 6.86853011D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000001 -0.000202311 0.000037932 2 6 0.000000002 0.000202311 0.000037932 3 1 -0.000000000 0.000053540 -0.000028989 4 1 -0.000000000 -0.000053540 -0.000028989 5 6 -0.000000001 0.000103429 0.000036652 6 6 -0.000000001 -0.000103429 0.000036652 7 6 0.000000002 -0.000034546 -0.000054446 8 6 0.000000000 0.000034546 -0.000054446 9 1 -0.000000001 0.000009906 0.000008851 10 1 -0.000000000 -0.000009906 0.000008851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202311 RMS 0.000064524 Leave Link 716 at Mon Dec 11 11:55:53 2017, MaxMem= 8053063680 cpu: 0.3 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081120 RMS 0.000039354 Search for a local minimum. Step number 5 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .39354D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -2.21D-06 DEPred=-2.40D-06 R= 9.21D-01 TightC=F SS= 1.41D+00 RLast= 5.92D-03 DXNew= 3.2097D-01 1.7751D-02 Trust test= 9.21D-01 RLast= 5.92D-03 DXMaxT set to 1.91D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00471 0.00471 0.00471 0.02479 0.02479 Eigenvalues --- 0.02479 0.03728 0.04431 0.04431 0.04431 Eigenvalues --- 0.08948 0.14078 0.16000 0.22000 0.22179 Eigenvalues --- 0.34085 0.34123 0.36856 0.36960 0.40052 Eigenvalues --- 0.42697 0.50479 0.94103 1.00776 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-4.57523355D-07. NNeg= 0 NGDIIS= 2 SimSw= 2.50D-03 Rises=F DC= -2.21D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.5604717418D-03 NUsed= 2 OKEnD=F EnDIS=F InvSVX: RCond= 3.94D-05 Info= 0 Equed=N FErr= 1.40D-15 BErr= 6.28D-17 DidBck=T Rises=F RFO-DIIS coefs: 0.68053 0.31947 Iteration 1 RMS(Cart)= 0.00133563 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 3.27D-03 DCOld= 1.00D+10 DXMaxT= 1.91D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54741 -0.00007 0.00044 -0.00071 -0.00027 2.54715 R2 2.04952 -0.00000 0.00004 -0.00006 -0.00002 2.04950 R3 2.66983 0.00005 -0.00010 0.00026 0.00016 2.66999 R4 2.04952 -0.00000 0.00004 -0.00006 -0.00002 2.04950 R5 2.66983 0.00005 -0.00010 0.00026 0.00016 2.66999 R6 2.27458 0.00002 0.00030 -0.00038 -0.00008 2.27451 R7 2.27458 0.00002 0.00030 -0.00038 -0.00008 2.27451 R8 2.00748 -0.00000 0.00010 -0.00013 -0.00004 2.00744 R9 2.00748 -0.00000 0.00010 -0.00013 -0.00004 2.00744 A1 2.06092 0.00006 -0.00025 0.00068 0.00043 2.06134 A2 2.19052 0.00001 0.00005 -0.00002 0.00003 2.19056 A3 2.03175 -0.00007 0.00019 -0.00066 -0.00046 2.03128 A4 2.06092 0.00006 -0.00025 0.00068 0.00043 2.06134 A5 2.19052 0.00001 0.00005 -0.00002 0.00003 2.19056 A6 2.03175 -0.00007 0.00019 -0.00066 -0.00046 2.03128 A7 3.17811 -0.00008 -0.00120 -0.00034 -0.00154 3.17657 A8 3.17811 -0.00008 -0.00120 -0.00034 -0.00154 3.17657 A9 3.12671 0.00003 0.00020 0.00098 0.00118 3.12789 A10 3.12671 0.00003 0.00020 0.00098 0.00118 3.12789 A11 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 A12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A13 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 A14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.003270 0.001800 NO RMS Displacement 0.001336 0.001200 NO Predicted change in Energy=-2.287628D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 11 11:55:53 2017, MaxMem= 8053063680 cpu: 0.2 elap: 0.1 (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 0.673946 1.077337 2 6 0 -0.000000 -0.673946 1.077337 3 1 0 -0.000000 1.184888 2.033990 4 1 0 -0.000000 -1.184888 2.033990 5 6 0 0.000000 1.494614 -0.072788 6 6 0 0.000000 -1.494614 -0.072788 7 6 0 0.000000 2.227560 -1.027503 8 6 0 0.000000 -2.227560 -1.027503 9 1 0 -0.000000 2.862839 -1.878904 10 1 0 -0.000000 -2.862839 -1.878904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347893 0.000000 3 H 1.084549 2.090562 0.000000 4 H 2.090562 1.084549 2.369775 0.000000 5 C 1.412898 2.454677 2.129423 3.408554 0.000000 6 C 2.454677 1.412898 3.408554 2.129423 2.989228 7 C 2.616117 3.584563 3.234178 4.584489 1.203616 8 C 3.584563 2.616117 4.584489 3.234178 3.842663 9 H 3.678398 4.609578 4.257495 5.629816 2.265855 10 H 4.609578 3.678398 5.629816 4.257495 4.716933 6 7 8 9 10 6 C 0.000000 7 C 3.842663 0.000000 8 C 1.203616 4.455120 0.000000 9 H 4.716933 1.062291 5.161109 0.000000 10 H 2.265855 5.161109 1.062291 5.725679 0.000000 Symmetry turned off by external request. Stoichiometry C6H4 Rotational constants (GHZ): 7.3482702 2.4901382 1.8598749 Leave Link 202 at Mon Dec 11 11:55:53 2017, MaxMem= 8053063680 cpu: 0.1 elap: 0.0 (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 166.3334342591 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 11:55:53 2017, MaxMem= 8053063680 cpu: 0.7 elap: 0.1 (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= 3346 LenP2D= 8476. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 210 RedAO= T EigKep= 1.25D-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 11:55:54 2017, MaxMem= 8053063680 cpu: 3.4 elap: 0.5 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 11 11:55:54 2017, MaxMem= 8053063680 cpu: 0.5 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l401.exe) Initial guess from the checkpoint file: "reactant_opt.chk" B after Tr= 0.000000 0.000000 0.000216 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Mon Dec 11 11:55:54 2017, MaxMem= 8053063680 cpu: 1.9 elap: 0.3 (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. Cycle 1 Pass 1 IDiag 1: E= -230.977144043740 DIIS: error= 2.07D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -230.977144043740 IErMin= 1 ErrMin= 2.07D-04 ErrMax= 2.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.86D-06 BMatP= 8.86D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.07D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.682 Goal= None Shift= 0.000 RMSDP=2.76D-05 MaxDP=5.76D-04 OVMax= 4.10D-04 Cycle 2 Pass 1 IDiag 1: E= -230.977147549546 Delta-E= -0.000003505806 Rises=F Damp=F DIIS: error= 1.44D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -230.977147549546 IErMin= 2 ErrMin= 1.44D-05 ErrMax= 1.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-08 BMatP= 8.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-01 0.101D+01 Coeff: -0.125D-01 0.101D+01 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=1.39D-06 MaxDP=2.37D-05 DE=-3.51D-06 OVMax= 5.74D-05 Cycle 3 Pass 1 IDiag 1: E= -230.977147559094 Delta-E= -0.000000009548 Rises=F Damp=F DIIS: error= 1.16D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -230.977147559094 IErMin= 3 ErrMin= 1.16D-05 ErrMax= 1.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-08 BMatP= 1.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.749D-02 0.543D+00 0.465D+00 Coeff: -0.749D-02 0.543D+00 0.465D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=5.02D-07 MaxDP=1.29D-05 DE=-9.55D-09 OVMax= 5.64D-05 Cycle 4 Pass 1 IDiag 1: E= -230.977147566426 Delta-E= -0.000000007332 Rises=F Damp=F DIIS: error= 8.31D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -230.977147566426 IErMin= 4 ErrMin= 8.31D-06 ErrMax= 8.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.20D-09 BMatP= 1.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-02 0.587D-01 0.376D+00 0.567D+00 Coeff: -0.139D-02 0.587D-01 0.376D+00 0.567D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=2.65D-07 MaxDP=6.29D-06 DE=-7.33D-09 OVMax= 2.98D-05 Cycle 5 Pass 1 IDiag 1: E= -230.977147571496 Delta-E= -0.000000005070 Rises=F Damp=F DIIS: error= 2.32D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -230.977147571496 IErMin= 5 ErrMin= 2.32D-06 ErrMax= 2.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-10 BMatP= 5.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.199D-04-0.232D-01 0.156D+00 0.324D+00 0.544D+00 Coeff: -0.199D-04-0.232D-01 0.156D+00 0.324D+00 0.544D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=9.36D-08 MaxDP=2.28D-06 DE=-5.07D-09 OVMax= 7.80D-06 Cycle 6 Pass 1 IDiag 1: E= -230.977147571873 Delta-E= -0.000000000377 Rises=F Damp=F DIIS: error= 3.04D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -230.977147571873 IErMin= 6 ErrMin= 3.04D-07 ErrMax= 3.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-11 BMatP= 3.41D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-03-0.157D-01 0.446D-01 0.110D+00 0.254D+00 0.607D+00 Coeff: 0.101D-03-0.157D-01 0.446D-01 0.110D+00 0.254D+00 0.607D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=2.17D-08 MaxDP=6.76D-07 DE=-3.77D-10 OVMax= 9.84D-07 Cycle 7 Pass 1 IDiag 1: E= -230.977147571887 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 4.19D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -230.977147571887 IErMin= 7 ErrMin= 4.19D-08 ErrMax= 4.19D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-13 BMatP= 1.45D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.316D-04-0.259D-02 0.393D-02 0.109D-01 0.378D-01 0.142D+00 Coeff-Com: 0.808D+00 Coeff: 0.316D-04-0.259D-02 0.393D-02 0.109D-01 0.378D-01 0.142D+00 Coeff: 0.808D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=3.39D-09 MaxDP=6.63D-08 DE=-1.44D-11 OVMax= 1.24D-07 SCF Done: E(RB3LYP) = -230.977147572 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0053 KE= 2.297507340987D+02 PE=-8.682116636715D+02 EE= 2.411503477418D+02 Leave Link 502 at Mon Dec 11 11:56:24 2017, MaxMem= 8053063680 cpu: 162.6 elap: 30.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 10584 LenC2= 3346 LenP2D= 8476. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Mon Dec 11 11:56:25 2017, MaxMem= 8053063680 cpu: 2.8 elap: 0.4 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 11 11:56:25 2017, MaxMem= 8053063680 cpu: 0.3 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Dec 11 11:56:40 2017, MaxMem= 8053063680 cpu: 123.4 elap: 15.5 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l716.exe) Dipole =-1.72932450D-07-4.85211871D-12 6.85271859D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000004 0.000030287 0.000010035 2 6 0.000000000 -0.000030287 0.000010035 3 1 -0.000000000 0.000007168 0.000005740 4 1 -0.000000000 -0.000007168 0.000005740 5 6 0.000000001 -0.000066630 0.000045981 6 6 0.000000001 0.000066630 0.000045981 7 6 -0.000000011 0.000057827 -0.000050298 8 6 -0.000000004 -0.000057827 -0.000050298 9 1 0.000000008 0.000006428 -0.000011458 10 1 0.000000002 -0.000006428 -0.000011458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066630 RMS 0.000030224 Leave Link 716 at Mon Dec 11 11:56:40 2017, MaxMem= 8053063680 cpu: 0.3 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088113 RMS 0.000026591 Search for a local minimum. Step number 6 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .26591D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= -1.76D-07 DEPred=-2.29D-07 R= 7.69D-01 Trust test= 7.69D-01 RLast= 2.91D-03 DXMaxT set to 1.91D-01 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00471 0.00471 0.00471 0.02479 0.02479 Eigenvalues --- 0.02479 0.04375 0.04431 0.04431 0.04431 Eigenvalues --- 0.09294 0.13078 0.16000 0.22000 0.22255 Eigenvalues --- 0.34053 0.34085 0.36960 0.37022 0.39363 Eigenvalues --- 0.42697 0.51149 0.94103 1.07072 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-4.03168500D-08. NNeg= 0 NGDIIS= 3 SimSw= 2.50D-01 Rises=F DC= -1.76D-07 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1234063803D-03 NUsed= 3 OKEnD=F EnDIS=F InvSVX: RCond= 8.25D-07 Info= 0 Equed=N FErr= 1.63D-15 BErr= 9.41D-17 DidBck=F Rises=F RFO-DIIS coefs: 0.85620 0.18362 -0.03982 Iteration 1 RMS(Cart)= 0.00036825 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 9.87D-04 DCOld= 1.00D+10 DXMaxT= 1.91D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54715 0.00004 -0.00002 0.00007 0.00006 2.54720 R2 2.04950 0.00001 -0.00000 0.00002 0.00002 2.04952 R3 2.66999 0.00001 -0.00001 0.00003 0.00002 2.67001 R4 2.04950 0.00001 -0.00000 0.00002 0.00002 2.04952 R5 2.66999 0.00001 -0.00001 0.00003 0.00002 2.67001 R6 2.27451 0.00009 -0.00003 0.00011 0.00008 2.27458 R7 2.27451 0.00009 -0.00003 0.00011 0.00008 2.27458 R8 2.00744 0.00001 -0.00001 0.00004 0.00003 2.00747 R9 2.00744 0.00001 -0.00001 0.00004 0.00003 2.00747 A1 2.06134 0.00001 -0.00003 0.00007 0.00004 2.06138 A2 2.19056 -0.00000 -0.00001 -0.00000 -0.00001 2.19054 A3 2.03128 -0.00000 0.00004 -0.00006 -0.00002 2.03126 A4 2.06134 0.00001 -0.00003 0.00007 0.00004 2.06138 A5 2.19056 -0.00000 -0.00001 -0.00000 -0.00001 2.19054 A6 2.03128 -0.00000 0.00004 -0.00006 -0.00002 2.03126 A7 3.17657 0.00003 0.00037 0.00001 0.00038 3.17696 A8 3.17657 0.00003 0.00037 0.00001 0.00038 3.17696 A9 3.12789 -0.00000 -0.00020 -0.00002 -0.00022 3.12767 A10 3.12789 -0.00000 -0.00020 -0.00002 -0.00022 3.12767 A11 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 A12 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D1 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000987 0.001800 YES RMS Displacement 0.000368 0.001200 YES Predicted change in Energy=-2.015772D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3479 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0845 -DE/DX = 0.0 ! ! R3 R(1,5) 1.4129 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0845 -DE/DX = 0.0 ! ! R5 R(2,6) 1.4129 -DE/DX = 0.0 ! ! R6 R(5,7) 1.2036 -DE/DX = 0.0001 ! ! R7 R(6,8) 1.2036 -DE/DX = 0.0001 ! ! R8 R(7,9) 1.0623 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0623 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1063 -DE/DX = 0.0 ! ! A2 A(2,1,5) 125.5096 -DE/DX = 0.0 ! ! A3 A(3,1,5) 116.384 -DE/DX = 0.0 ! ! A4 A(1,2,4) 118.1063 -DE/DX = 0.0 ! ! A5 A(1,2,6) 125.5096 -DE/DX = 0.0 ! ! A6 A(4,2,6) 116.384 -DE/DX = 0.0 ! ! A7 L(1,5,7,10,-1) 182.0042 -DE/DX = 0.0 ! ! A8 L(2,6,8,9,-1) 182.0042 -DE/DX = 0.0 ! ! A9 L(5,7,9,10,-1) 179.2149 -DE/DX = 0.0 ! ! A10 L(6,8,10,9,-1) 179.2149 -DE/DX = 0.0 ! ! A11 L(1,5,7,10,-2) 180.0 -DE/DX = 0.0 ! ! A12 L(2,6,8,9,-2) 180.0 -DE/DX = 0.0 ! ! A13 L(5,7,9,10,-2) 180.0 -DE/DX = 0.0 ! ! A14 L(6,8,10,9,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 180.0 -DE/DX = 0.0 ! ! D3 D(5,1,2,4) -180.0 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Lowest energy point so far. Saving SCF results. Largest change from initial coordinates is atom 9 0.053 Angstoms. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 11 11:56:40 2017, MaxMem= 8053063680 cpu: 0.2 elap: 0.1 (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 0.673946 1.077337 2 6 0 -0.000000 -0.673946 1.077337 3 1 0 -0.000000 1.184888 2.033990 4 1 0 -0.000000 -1.184888 2.033990 5 6 0 0.000000 1.494614 -0.072788 6 6 0 0.000000 -1.494614 -0.072788 7 6 0 0.000000 2.227560 -1.027503 8 6 0 0.000000 -2.227560 -1.027503 9 1 0 -0.000000 2.862839 -1.878904 10 1 0 -0.000000 -2.862839 -1.878904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347893 0.000000 3 H 1.084549 2.090562 0.000000 4 H 2.090562 1.084549 2.369775 0.000000 5 C 1.412898 2.454677 2.129423 3.408554 0.000000 6 C 2.454677 1.412898 3.408554 2.129423 2.989228 7 C 2.616117 3.584563 3.234178 4.584489 1.203616 8 C 3.584563 2.616117 4.584489 3.234178 3.842663 9 H 3.678398 4.609578 4.257495 5.629816 2.265855 10 H 4.609578 3.678398 5.629816 4.257495 4.716933 6 7 8 9 10 6 C 0.000000 7 C 3.842663 0.000000 8 C 1.203616 4.455120 0.000000 9 H 4.716933 1.062291 5.161109 0.000000 10 H 2.265855 5.161109 1.062291 5.725679 0.000000 Symmetry turned off by external request. Stoichiometry C6H4 Rotational constants (GHZ): 7.3482702 2.4901382 1.8598749 Leave Link 202 at Mon Dec 11 11:56:40 2017, MaxMem= 8053063680 cpu: 0.1 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 -- -10.21474 -10.21396 -10.18755 -10.18753 -10.18025 Alpha occ. eigenvalues -- -10.18024 -0.83759 -0.77196 -0.73845 -0.65533 Alpha occ. eigenvalues -- -0.56720 -0.53097 -0.51328 -0.48338 -0.42323 Alpha occ. eigenvalues -- -0.37164 -0.31415 -0.29272 -0.29011 -0.24502 Alpha virt. eigenvalues -- -0.06971 0.00863 0.03608 0.05663 0.06947 Alpha virt. eigenvalues -- 0.06972 0.07698 0.09453 0.10834 0.12159 Alpha virt. eigenvalues -- 0.14583 0.15960 0.18471 0.19074 0.22326 Alpha virt. eigenvalues -- 0.23509 0.24646 0.25086 0.25643 0.26686 Alpha virt. eigenvalues -- 0.31462 0.32020 0.34815 0.34970 0.37000 Alpha virt. eigenvalues -- 0.38293 0.38593 0.39130 0.42031 0.42671 Alpha virt. eigenvalues -- 0.43931 0.44429 0.49354 0.52540 0.55491 Alpha virt. eigenvalues -- 0.56306 0.57286 0.59195 0.59262 0.61423 Alpha virt. eigenvalues -- 0.63965 0.64083 0.64825 0.71690 0.72325 Alpha virt. eigenvalues -- 0.73818 0.77828 0.79141 0.84480 0.89884 Alpha virt. eigenvalues -- 0.90639 0.93026 0.94632 0.95743 0.98177 Alpha virt. eigenvalues -- 1.01212 1.01226 1.01973 1.04950 1.05340 Alpha virt. eigenvalues -- 1.07616 1.17131 1.23508 1.25803 1.27800 Alpha virt. eigenvalues -- 1.31196 1.34138 1.37454 1.40289 1.40615 Alpha virt. eigenvalues -- 1.40972 1.45027 1.46749 1.47553 1.53824 Alpha virt. eigenvalues -- 1.55734 1.56243 1.58778 1.58791 1.60226 Alpha virt. eigenvalues -- 1.62245 1.62348 1.67962 1.70939 1.72499 Alpha virt. eigenvalues -- 1.76704 1.79881 1.80181 1.87049 1.91113 Alpha virt. eigenvalues -- 1.95656 2.00449 2.09527 2.20449 2.21433 Alpha virt. eigenvalues -- 2.24374 2.25766 2.28510 2.34453 2.42516 Alpha virt. eigenvalues -- 2.44505 2.47869 2.50749 2.51277 2.51918 Alpha virt. eigenvalues -- 2.52241 2.53164 2.58920 2.60356 2.62346 Alpha virt. eigenvalues -- 2.62991 2.65697 2.66426 2.67282 2.69213 Alpha virt. eigenvalues -- 2.73647 2.75263 2.78390 2.83267 2.83835 Alpha virt. eigenvalues -- 2.84937 2.86847 2.87315 2.87319 2.88449 Alpha virt. eigenvalues -- 2.89272 2.93442 2.94050 2.94268 2.97212 Alpha virt. eigenvalues -- 2.97391 2.98017 3.01639 3.02457 3.02863 Alpha virt. eigenvalues -- 3.05505 3.06376 3.06671 3.09639 3.12617 Alpha virt. eigenvalues -- 3.16221 3.17811 3.20850 3.21808 3.22496 Alpha virt. eigenvalues -- 3.29376 3.32523 3.34597 3.35747 3.36284 Alpha virt. eigenvalues -- 3.37403 3.38754 3.41367 3.41844 3.55446 Alpha virt. eigenvalues -- 3.66947 3.71567 3.72816 3.75226 3.85610 Alpha virt. eigenvalues -- 3.91736 3.94455 3.99880 4.04942 4.10130 Alpha virt. eigenvalues -- 4.26360 4.28246 4.28419 4.40330 4.59127 Alpha virt. eigenvalues -- 4.61753 4.62244 4.72191 4.81829 4.88013 Alpha virt. eigenvalues -- 4.91896 4.96837 4.98097 4.98911 5.04014 Alpha virt. eigenvalues -- 5.11847 5.46285 5.46748 5.64228 22.40916 Alpha virt. eigenvalues -- 22.51125 22.56901 22.96145 23.30182 23.72762 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092226 0.465049 0.413448 -0.069195 0.518940 -0.063327 2 C 0.465049 5.092226 -0.069195 0.413448 -0.063327 0.518940 3 H 0.413448 -0.069195 0.554267 -0.004073 -0.036679 0.012191 4 H -0.069195 0.413448 -0.004073 0.554267 0.012191 -0.036679 5 C 0.518940 -0.063327 -0.036679 0.012191 4.805350 0.007950 6 C -0.063327 0.518940 0.012191 -0.036679 0.007950 4.805350 7 C -0.149407 -0.003371 0.000271 0.001448 0.760224 0.003494 8 C -0.003371 -0.149407 0.001448 0.000271 0.003494 0.760224 9 H 0.003582 -0.000544 0.000016 0.000008 0.017696 0.000221 10 H -0.000544 0.003582 0.000008 0.000016 0.000221 0.017696 7 8 9 10 1 C -0.149407 -0.003371 0.003582 -0.000544 2 C -0.003371 -0.149407 -0.000544 0.003582 3 H 0.000271 0.001448 0.000016 0.000008 4 H 0.001448 0.000271 0.000008 0.000016 5 C 0.760224 0.003494 0.017696 0.000221 6 C 0.003494 0.760224 0.000221 0.017696 7 C 5.103790 0.006326 0.363215 0.000159 8 C 0.006326 5.103790 0.000159 0.363215 9 H 0.363215 0.000159 0.424330 0.000002 10 H 0.000159 0.363215 0.000002 0.424330 Mulliken charges: 1 1 C -0.207401 2 C -0.207401 3 H 0.128298 4 H 0.128298 5 C -0.026061 6 C -0.026061 7 C -0.086151 8 C -0.086151 9 H 0.191315 10 H 0.191315 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.079103 2 C -0.079103 5 C -0.026061 6 C -0.026061 7 C 0.105165 8 C 0.105165 Electronic spatial extent (au): = 618.3998 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 0.1742 Tot= 0.1742 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.0988 YY= -31.2671 ZZ= -27.5311 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7998 YY= 1.0319 ZZ= 4.7679 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -1.3997 XYY= -0.0000 XXY= -0.0000 XXZ= 0.6381 XZZ= -0.0000 YZZ= -0.0000 YYZ= -19.4087 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -45.7777 YYYY= -575.1451 ZZZZ= -205.2294 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -120.1112 XXZZ= -52.0798 YYZZ= -82.3508 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.663334342591D+02 E-N=-8.682116672781D+02 KE= 2.297507340987D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Dec 11 11:56:41 2017, MaxMem= 8053063680 cpu: 2.1 elap: 0.3 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l9999.exe) 1\1\GINC-COMPUTE-0-27\FOpt\RB3LYP\def2TZVP\C6H4\DSMALL\11-Dec-2017\0\\ #p opt freq b3lyp/Def2TZVP symmetry=none\\Title Card Required\\0,1\C,0 .0000000101,0.6739463115,1.0773372122\C,-0.0000000083,-0.6739463115,1. 0773372122\H,-0.0000000223,1.1848875086,2.0339902861\H,-0.0000000593,- 1.1848875086,2.0339902861\C,0.0000000742,1.4946138377,-0.0727875428\C, 0.0000000235,-1.4946138377,-0.0727875428\C,0.0000001211,2.2275599282,- 1.0275032659\C,0.0000000428,-2.2275599282,-1.027503266\H,-0.000000144, 2.8628394467,-1.8789036894\H,-0.0000000378,-2.8628394467,-1.8789036894 \\Version=ES64L-G16RevA.03\HF=-230.9771476\RMSD=3.388e-09\RMSF=3.022e- 05\Dipole=-0.0000002,0.,0.0685272\Quadrupole=-4.3120075,0.7672191,3.54 47884,-0.0000004,0.0000004,0.\PG=Unknown\\@ Experience is what you get when you don't get what you want. -- Dan Stanford Leave Link 9999 at Mon Dec 11 11:56:41 2017, MaxMem= 8053063680 cpu: 0.4 elap: 0.1 Job cpu time: 0 days 0 hours 31 minutes 26.2 seconds. Elapsed time: 0 days 0 hours 5 minutes 17.8 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Mon Dec 11 11:56:41 2017. (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l1.exe) Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/def2TZVP Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=3,40=1/2; 3/5=44,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Leave Link 1 at Mon Dec 11 11:56:41 2017, MaxMem= 8053063680 cpu: 0.3 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l101.exe) Structure from the checkpoint file: "reactant_opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0000000101,0.6739463115,1.0773372122 C,0,-0.0000000083,-0.6739463115,1.0773372122 H,0,-0.0000000223,1.1848875086,2.0339902861 H,0,-0.0000000593,-1.1848875086,2.0339902861 C,0,0.0000000742,1.4946138377,-0.0727875428 C,0,0.0000000235,-1.4946138377,-0.0727875428 C,0,0.0000001211,2.2275599282,-1.0275032659 C,0,0.0000000428,-2.2275599282,-1.027503266 H,0,-0.000000144,2.8628394467,-1.8789036894 H,0,-0.0000000378,-2.8628394467,-1.8789036894 Recover connectivity data from disk. 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= 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 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 11:56:42 2017, MaxMem= 8053063680 cpu: 5.3 elap: 0.7 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3479 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0845 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.4129 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0845 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.4129 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.2036 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.2036 calculate D2E/DX2 analytically ! ! R8 R(7,9) 1.0623 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0623 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1063 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 125.5096 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 116.384 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 118.1063 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 125.5096 calculate D2E/DX2 analytically ! ! A6 A(4,2,6) 116.384 calculate D2E/DX2 analytically ! ! A7 L(1,5,7,10,-1) 182.0042 calculate D2E/DX2 analytically ! ! A8 L(2,6,8,9,-1) 182.0042 calculate D2E/DX2 analytically ! ! A9 L(5,7,9,10,-1) 179.2149 calculate D2E/DX2 analytically ! ! A10 L(6,8,10,9,-1) 179.2149 calculate D2E/DX2 analytically ! ! A11 L(1,5,7,10,-2) 180.0 calculate D2E/DX2 analytically ! ! A12 L(2,6,8,9,-2) 180.0 calculate D2E/DX2 analytically ! ! A13 L(5,7,9,10,-2) 180.0 calculate D2E/DX2 analytically ! ! A14 L(6,8,10,9,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 180.0 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,4) 180.0 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 11 11:56:42 2017, MaxMem= 8053063680 cpu: 0.1 elap: 0.0 (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 0.673946 1.077337 2 6 0 -0.000000 -0.673946 1.077337 3 1 0 -0.000000 1.184888 2.033990 4 1 0 -0.000000 -1.184888 2.033990 5 6 0 0.000000 1.494614 -0.072788 6 6 0 0.000000 -1.494614 -0.072788 7 6 0 0.000000 2.227560 -1.027503 8 6 0 0.000000 -2.227560 -1.027503 9 1 0 -0.000000 2.862839 -1.878904 10 1 0 -0.000000 -2.862839 -1.878904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347893 0.000000 3 H 1.084549 2.090562 0.000000 4 H 2.090562 1.084549 2.369775 0.000000 5 C 1.412898 2.454677 2.129423 3.408554 0.000000 6 C 2.454677 1.412898 3.408554 2.129423 2.989228 7 C 2.616117 3.584563 3.234178 4.584489 1.203616 8 C 3.584563 2.616117 4.584489 3.234178 3.842663 9 H 3.678398 4.609578 4.257495 5.629816 2.265855 10 H 4.609578 3.678398 5.629816 4.257495 4.716933 6 7 8 9 10 6 C 0.000000 7 C 3.842663 0.000000 8 C 1.203616 4.455120 0.000000 9 H 4.716933 1.062291 5.161109 0.000000 10 H 2.265855 5.161109 1.062291 5.725679 0.000000 Symmetry turned off by external request. Stoichiometry C6H4 Rotational constants (GHZ): 7.3482702 2.4901382 1.8598749 Leave Link 202 at Mon Dec 11 11:56:42 2017, MaxMem= 8053063680 cpu: 0.1 elap: 0.0 (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 166.3334342591 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 11:56:42 2017, MaxMem= 8053063680 cpu: 0.6 elap: 0.1 (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= 3346 LenP2D= 8476. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 210 RedAO= T EigKep= 1.25D-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 11:56:42 2017, MaxMem= 8053063680 cpu: 3.3 elap: 0.4 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Dec 11 11:56:42 2017, MaxMem= 8053063680 cpu: 0.5 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l401.exe) Initial guess from the checkpoint file: "reactant_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Mon Dec 11 11:56:43 2017, MaxMem= 8053063680 cpu: 2.2 elap: 0.3 (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. Cycle 1 Pass 1 IDiag 1: E= -230.977147571891 DIIS: error= 4.59D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -230.977147571891 IErMin= 1 ErrMin= 4.59D-09 ErrMax= 4.59D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-15 BMatP= 3.19D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=6.66D-10 MaxDP=1.61D-08 OVMax= 2.76D-08 SCF Done: E(RB3LYP) = -230.977147572 A.U. after 1 cycles NFock= 1 Conv=0.67D-09 -V/T= 2.0053 KE= 2.297507334656D+02 PE=-8.682116666449D+02 EE= 2.411503513483D+02 Leave Link 502 at Mon Dec 11 11:56:51 2017, MaxMem= 8053063680 cpu: 55.0 elap: 8.3 (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 0.55900829D+02 Leave Link 801 at Mon Dec 11 11:56:51 2017, MaxMem= 8053063680 cpu: 0.3 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l1101.exe) Using compressed storage, NAtomX= 10. Will process 11 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 10584 LenC2= 3346 LenP2D= 8476. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 1101 at Mon Dec 11 11:56:52 2017, MaxMem= 8053063680 cpu: 3.4 elap: 0.5 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Dec 11 11:56:52 2017, MaxMem= 8053063680 cpu: 0.4 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 10. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 8053062844. G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 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= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. Leave Link 1110 at Mon Dec 11 11:58:14 2017, MaxMem= 8053063680 cpu: 662.3 elap: 82.8 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=1111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 3009 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=253979245. 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 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 1.15D-14 3.03D-09 XBig12= 1.84D+02 1.21D+01. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.15D-14 3.03D-09 XBig12= 3.92D+01 1.46D+00. 30 vectors produced by pass 2 Test12= 1.15D-14 3.03D-09 XBig12= 1.78D+00 2.83D-01. 30 vectors produced by pass 3 Test12= 1.15D-14 3.03D-09 XBig12= 6.26D-03 1.58D-02. 30 vectors produced by pass 4 Test12= 1.15D-14 3.03D-09 XBig12= 1.08D-05 5.74D-04. 28 vectors produced by pass 5 Test12= 1.15D-14 3.03D-09 XBig12= 1.76D-08 2.48D-05. 9 vectors produced by pass 6 Test12= 1.15D-14 3.03D-09 XBig12= 2.93D-11 7.69D-07. 2 vectors produced by pass 7 Test12= 1.15D-14 3.03D-09 XBig12= 4.59D-14 4.59D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 189 with 33 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 71.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Leave Link 1002 at Mon Dec 11 11:59:48 2017, MaxMem= 8053063680 cpu: 746.4 elap: 93.4 (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 -- -10.21474 -10.21396 -10.18755 -10.18753 -10.18025 Alpha occ. eigenvalues -- -10.18024 -0.83759 -0.77196 -0.73845 -0.65533 Alpha occ. eigenvalues -- -0.56720 -0.53097 -0.51328 -0.48338 -0.42323 Alpha occ. eigenvalues -- -0.37164 -0.31415 -0.29272 -0.29011 -0.24502 Alpha virt. eigenvalues -- -0.06971 0.00863 0.03608 0.05663 0.06947 Alpha virt. eigenvalues -- 0.06972 0.07698 0.09453 0.10834 0.12159 Alpha virt. eigenvalues -- 0.14583 0.15960 0.18471 0.19074 0.22326 Alpha virt. eigenvalues -- 0.23509 0.24646 0.25086 0.25643 0.26686 Alpha virt. eigenvalues -- 0.31462 0.32020 0.34815 0.34970 0.37000 Alpha virt. eigenvalues -- 0.38293 0.38593 0.39130 0.42031 0.42671 Alpha virt. eigenvalues -- 0.43931 0.44429 0.49354 0.52540 0.55491 Alpha virt. eigenvalues -- 0.56306 0.57286 0.59195 0.59262 0.61423 Alpha virt. eigenvalues -- 0.63965 0.64083 0.64825 0.71690 0.72325 Alpha virt. eigenvalues -- 0.73818 0.77828 0.79141 0.84480 0.89884 Alpha virt. eigenvalues -- 0.90639 0.93026 0.94632 0.95743 0.98177 Alpha virt. eigenvalues -- 1.01212 1.01226 1.01973 1.04951 1.05340 Alpha virt. eigenvalues -- 1.07616 1.17131 1.23508 1.25803 1.27800 Alpha virt. eigenvalues -- 1.31196 1.34138 1.37454 1.40289 1.40615 Alpha virt. eigenvalues -- 1.40972 1.45027 1.46749 1.47553 1.53824 Alpha virt. eigenvalues -- 1.55734 1.56243 1.58778 1.58791 1.60226 Alpha virt. eigenvalues -- 1.62245 1.62348 1.67962 1.70939 1.72499 Alpha virt. eigenvalues -- 1.76704 1.79881 1.80181 1.87049 1.91113 Alpha virt. eigenvalues -- 1.95656 2.00449 2.09527 2.20449 2.21433 Alpha virt. eigenvalues -- 2.24374 2.25766 2.28510 2.34453 2.42516 Alpha virt. eigenvalues -- 2.44505 2.47869 2.50749 2.51277 2.51918 Alpha virt. eigenvalues -- 2.52241 2.53164 2.58920 2.60356 2.62346 Alpha virt. eigenvalues -- 2.62991 2.65697 2.66426 2.67282 2.69213 Alpha virt. eigenvalues -- 2.73647 2.75263 2.78390 2.83267 2.83835 Alpha virt. eigenvalues -- 2.84937 2.86847 2.87315 2.87319 2.88449 Alpha virt. eigenvalues -- 2.89272 2.93442 2.94050 2.94268 2.97212 Alpha virt. eigenvalues -- 2.97391 2.98017 3.01639 3.02457 3.02863 Alpha virt. eigenvalues -- 3.05505 3.06376 3.06671 3.09639 3.12617 Alpha virt. eigenvalues -- 3.16221 3.17811 3.20850 3.21808 3.22496 Alpha virt. eigenvalues -- 3.29376 3.32523 3.34597 3.35747 3.36284 Alpha virt. eigenvalues -- 3.37403 3.38754 3.41367 3.41844 3.55446 Alpha virt. eigenvalues -- 3.66947 3.71567 3.72816 3.75226 3.85610 Alpha virt. eigenvalues -- 3.91736 3.94455 3.99880 4.04942 4.10130 Alpha virt. eigenvalues -- 4.26360 4.28246 4.28419 4.40330 4.59127 Alpha virt. eigenvalues -- 4.61753 4.62244 4.72191 4.81829 4.88013 Alpha virt. eigenvalues -- 4.91896 4.96837 4.98097 4.98911 5.04014 Alpha virt. eigenvalues -- 5.11847 5.46285 5.46748 5.64228 22.40916 Alpha virt. eigenvalues -- 22.51125 22.56901 22.96145 23.30182 23.72762 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092226 0.465049 0.413448 -0.069195 0.518940 -0.063327 2 C 0.465049 5.092226 -0.069195 0.413448 -0.063327 0.518940 3 H 0.413448 -0.069195 0.554267 -0.004073 -0.036679 0.012191 4 H -0.069195 0.413448 -0.004073 0.554267 0.012191 -0.036679 5 C 0.518940 -0.063327 -0.036679 0.012191 4.805350 0.007950 6 C -0.063327 0.518940 0.012191 -0.036679 0.007950 4.805350 7 C -0.149407 -0.003371 0.000271 0.001448 0.760224 0.003494 8 C -0.003371 -0.149407 0.001448 0.000271 0.003494 0.760224 9 H 0.003582 -0.000544 0.000016 0.000008 0.017696 0.000221 10 H -0.000544 0.003582 0.000008 0.000016 0.000221 0.017696 7 8 9 10 1 C -0.149407 -0.003371 0.003582 -0.000544 2 C -0.003371 -0.149407 -0.000544 0.003582 3 H 0.000271 0.001448 0.000016 0.000008 4 H 0.001448 0.000271 0.000008 0.000016 5 C 0.760224 0.003494 0.017696 0.000221 6 C 0.003494 0.760224 0.000221 0.017696 7 C 5.103790 0.006326 0.363215 0.000159 8 C 0.006326 5.103790 0.000159 0.363215 9 H 0.363215 0.000159 0.424330 0.000002 10 H 0.000159 0.363215 0.000002 0.424330 Mulliken charges: 1 1 C -0.207401 2 C -0.207401 3 H 0.128298 4 H 0.128298 5 C -0.026061 6 C -0.026061 7 C -0.086151 8 C -0.086151 9 H 0.191315 10 H 0.191315 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.079103 2 C -0.079103 5 C -0.026061 6 C -0.026061 7 C 0.105164 8 C 0.105164 APT charges: 1 1 C 0.078214 2 C 0.078214 3 H 0.040682 4 H 0.040682 5 C -0.048933 6 C -0.048933 7 C -0.294397 8 C -0.294397 9 H 0.224434 10 H 0.224434 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.118896 2 C 0.118896 5 C -0.048933 6 C -0.048933 7 C -0.069963 8 C -0.069963 Electronic spatial extent (au): = 618.3998 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 0.1742 Tot= 0.1742 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.0988 YY= -31.2671 ZZ= -27.5311 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7998 YY= 1.0319 ZZ= 4.7679 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -1.3997 XYY= -0.0000 XXY= -0.0000 XXZ= 0.6381 XZZ= -0.0000 YZZ= -0.0000 YYZ= -19.4087 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -45.7777 YYYY= -575.1451 ZZZZ= -205.2294 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -120.1112 XXZZ= -52.0798 YYZZ= -82.3508 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.663334342591D+02 E-N=-8.682116655511D+02 KE= 2.297507334656D+02 Exact polarizability: 37.425 0.000 104.176 -0.000 0.000 73.632 Approx polarizability: 53.935 0.000 172.325 -0.000 0.000 128.614 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Dec 11 11:59:48 2017, MaxMem= 8053063680 cpu: 2.4 elap: 0.4 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral second derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 10584 LenC2= 3346 LenP2D= 8476. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Mon Dec 11 11:59:49 2017, MaxMem= 8053063680 cpu: 3.5 elap: 0.5 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Dec 11 11:59:49 2017, MaxMem= 8053063680 cpu: 0.4 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral second derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 100127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Dec 11 12:02:09 2017, MaxMem= 8053063680 cpu: 1118.3 elap: 139.9 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l716.exe) Dipole =-1.73167559D-07-7.76603027D-12 6.85273779D-02 Polarizability= 3.74247199D+01 1.47114662D-06 1.04175608D+02 -1.50766402D-06 7.65565066D-10 7.36319486D+01 Full mass-weighted force constant matrix: Low frequencies --- -6.3234 -4.2025 -3.3751 -0.0009 -0.0006 -0.0005 Low frequencies --- 106.2923 225.5157 254.0261 Diagonal vibrational polarizability: 12.0633774 6.7249959 3.4131689 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 106.2923 225.5157 254.0261 Red. masses -- 4.4556 3.6527 4.4302 Frc consts -- 0.0297 0.1095 0.1684 IR Inten -- 0.2026 0.0000 6.2390 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.11 0.22 -0.00 0.00 -0.00 0.07 0.16 2 6 0.00 0.00 -0.11 -0.22 0.00 -0.00 0.00 0.07 -0.16 3 1 -0.00 -0.04 -0.09 0.40 0.00 0.00 0.00 -0.12 0.26 4 1 -0.00 0.04 -0.09 -0.40 0.00 -0.00 0.00 -0.12 -0.26 5 6 0.00 0.11 -0.04 0.21 -0.00 0.00 -0.00 0.17 0.23 6 6 0.00 -0.11 -0.04 -0.21 0.00 -0.00 0.00 0.17 -0.23 7 6 -0.00 0.33 0.14 -0.17 0.00 -0.00 0.00 -0.20 -0.05 8 6 -0.00 -0.33 0.14 0.17 -0.00 0.00 -0.00 -0.20 0.05 9 1 0.00 0.51 0.27 -0.47 -0.00 0.00 -0.00 -0.46 -0.24 10 1 -0.00 -0.51 0.27 0.47 -0.00 -0.00 -0.00 -0.46 0.24 4 5 6 A A A Frequencies -- 355.7587 449.2986 588.7159 Red. masses -- 2.8142 6.1445 4.6677 Frc consts -- 0.2099 0.7308 0.9532 IR Inten -- 25.6817 7.3555 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.00 0.00 0.02 -0.05 -0.28 0.00 -0.00 2 6 -0.06 0.00 -0.00 0.00 -0.02 -0.05 0.28 -0.00 0.00 3 1 -0.53 0.00 -0.00 -0.00 -0.22 0.09 -0.54 0.00 -0.00 4 1 -0.53 0.00 -0.00 0.00 0.22 0.09 0.54 -0.00 0.00 5 6 0.25 -0.00 0.00 0.00 0.41 0.20 0.29 -0.00 0.00 6 6 0.25 -0.00 0.00 -0.00 -0.41 0.20 -0.29 0.00 -0.00 7 6 -0.12 0.00 -0.00 -0.00 -0.01 -0.14 -0.06 -0.00 0.00 8 6 -0.12 0.00 -0.00 0.00 0.01 -0.14 0.06 -0.00 0.00 9 1 -0.37 -0.00 0.00 0.00 -0.30 -0.35 -0.22 -0.00 0.00 10 1 -0.37 0.00 0.00 0.00 0.30 -0.35 0.22 -0.00 -0.00 7 8 9 A A A Frequencies -- 648.1045 652.0618 672.9515 Red. masses -- 1.2641 1.2793 1.2786 Frc consts -- 0.3128 0.3205 0.3412 IR Inten -- 0.0000 88.8087 56.1879 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 2 6 -0.01 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 3 1 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 4 1 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 5 6 0.03 0.00 0.00 0.04 0.00 -0.00 0.00 0.04 0.02 6 6 -0.03 0.00 -0.00 0.04 0.00 -0.00 0.00 0.04 -0.02 7 6 -0.10 -0.00 0.00 -0.10 -0.00 0.00 -0.00 -0.08 -0.07 8 6 0.10 -0.00 0.00 -0.10 0.00 0.00 -0.00 -0.08 0.07 9 1 0.70 0.00 -0.00 0.70 0.00 -0.00 0.00 0.56 0.41 10 1 -0.70 0.00 0.00 0.70 -0.00 -0.00 0.00 0.56 -0.41 10 11 12 A A A Frequencies -- 675.1131 743.0021 773.0634 Red. masses -- 1.2671 6.2163 1.4742 Frc consts -- 0.3403 2.0219 0.5191 IR Inten -- 27.3626 5.2300 21.8017 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 0.32 0.18 -0.12 -0.00 -0.00 2 6 -0.00 0.00 -0.00 0.00 0.32 -0.18 -0.12 -0.00 -0.00 3 1 0.00 -0.01 0.01 0.00 0.38 0.14 0.69 -0.00 0.00 4 1 0.00 0.01 0.01 0.00 0.38 -0.14 0.69 -0.00 0.00 5 6 0.00 0.03 0.02 0.00 -0.27 -0.03 0.08 -0.00 -0.00 6 6 0.00 -0.03 0.02 -0.00 -0.27 0.03 0.08 0.00 0.00 7 6 -0.00 -0.08 -0.06 -0.00 -0.09 0.15 -0.01 0.00 0.00 8 6 0.00 0.08 -0.06 0.00 -0.09 -0.15 -0.01 -0.00 0.00 9 1 0.00 0.56 0.42 0.00 0.08 0.30 -0.06 -0.00 -0.00 10 1 -0.00 -0.56 0.42 -0.00 0.08 -0.30 -0.06 0.00 -0.00 13 14 15 A A A Frequencies -- 893.6364 965.6988 1039.6827 Red. masses -- 6.0851 1.2732 2.8986 Frc consts -- 2.8631 0.6996 1.8461 IR Inten -- 3.5013 0.0000 12.7555 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.09 0.36 -0.11 0.00 -0.00 -0.00 -0.04 0.23 2 6 -0.00 -0.09 0.36 0.11 -0.00 0.00 0.00 -0.04 -0.23 3 1 0.00 0.37 0.22 0.70 -0.00 0.00 -0.00 -0.45 0.43 4 1 0.00 -0.37 0.22 -0.70 0.00 -0.00 0.00 -0.45 -0.43 5 6 0.00 0.07 -0.16 0.00 -0.00 -0.00 0.00 -0.02 -0.11 6 6 0.00 -0.07 -0.16 -0.00 0.00 0.00 -0.00 -0.02 0.11 7 6 0.00 0.16 -0.20 0.00 0.00 -0.00 0.00 0.09 -0.11 8 6 0.00 -0.16 -0.20 -0.00 0.00 0.00 -0.00 0.09 0.11 9 1 -0.00 0.22 -0.18 -0.00 -0.00 -0.00 -0.00 0.12 -0.10 10 1 -0.00 -0.22 -0.18 0.00 -0.00 0.00 0.00 0.12 0.10 16 17 18 A A A Frequencies -- 1247.0872 1424.3534 1631.3436 Red. masses -- 1.1029 1.4840 6.7996 Frc consts -- 1.0106 1.7739 10.6617 IR Inten -- 0.0768 2.1248 3.5666 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.02 -0.00 -0.09 0.11 0.00 0.50 -0.08 2 6 0.00 -0.05 -0.02 0.00 -0.09 -0.11 -0.00 -0.50 -0.08 3 1 0.00 0.62 -0.32 0.00 0.64 -0.27 -0.00 -0.28 0.39 4 1 0.00 -0.62 -0.32 -0.00 0.64 0.27 -0.00 0.28 0.39 5 6 -0.00 0.02 0.03 0.00 0.01 0.01 -0.00 -0.03 -0.02 6 6 -0.00 -0.02 0.03 0.00 0.01 -0.01 0.00 0.03 -0.02 7 6 -0.00 -0.02 0.02 0.00 0.02 -0.03 -0.00 -0.04 0.05 8 6 -0.00 0.02 0.02 -0.00 0.02 0.03 -0.00 0.04 0.05 9 1 0.00 -0.03 0.02 -0.00 0.02 -0.04 0.00 -0.03 0.09 10 1 0.00 0.03 0.02 0.00 0.02 0.04 0.00 0.03 0.09 19 20 21 A A A Frequencies -- 2190.2360 2208.6855 3151.3344 Red. masses -- 6.1538 6.1675 1.0827 Frc consts -- 17.3931 17.7267 6.3351 IR Inten -- 0.9235 0.4064 1.7314 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.05 0.00 0.04 -0.06 0.00 -0.03 -0.05 2 6 0.00 -0.03 -0.05 -0.00 0.04 0.06 -0.00 -0.03 0.05 3 1 0.00 0.01 -0.04 0.00 -0.01 -0.02 -0.00 0.33 0.62 4 1 0.00 -0.01 -0.04 0.00 -0.01 0.02 0.00 0.33 -0.62 5 6 -0.00 -0.24 0.31 -0.00 -0.24 0.31 0.00 0.00 -0.00 6 6 -0.00 0.24 0.31 0.00 -0.24 -0.31 -0.00 0.00 0.00 7 6 0.00 0.17 -0.22 0.00 0.17 -0.22 -0.00 -0.00 0.00 8 6 0.00 -0.17 -0.22 -0.00 0.17 0.22 0.00 -0.00 -0.00 9 1 -0.00 0.31 -0.41 -0.00 0.31 -0.41 0.00 -0.00 0.00 10 1 -0.00 -0.31 -0.41 0.00 0.31 0.41 -0.00 -0.00 -0.00 22 23 24 A A A Frequencies -- 3167.3414 3471.0382 3471.2473 Red. masses -- 1.0925 1.1569 1.1559 Frc consts -- 6.4576 8.2120 8.2062 IR Inten -- 5.9368 79.0373 70.6964 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.05 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 6 0.00 0.03 -0.05 -0.00 0.00 0.00 -0.00 0.00 -0.00 3 1 -0.00 0.33 0.62 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 1 -0.00 -0.33 0.62 -0.00 -0.00 0.00 -0.00 0.00 -0.00 5 6 -0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.00 -0.01 0.02 6 6 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.00 0.01 0.02 7 6 -0.00 -0.00 -0.00 -0.00 0.05 -0.06 -0.00 0.05 -0.06 8 6 -0.00 0.00 -0.00 0.00 0.05 0.06 -0.00 -0.05 -0.06 9 1 0.00 -0.00 -0.00 0.00 -0.42 0.56 0.00 -0.42 0.56 10 1 0.00 0.00 -0.00 -0.00 -0.42 -0.56 0.00 0.42 0.56 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 76.03130 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 245.60082 724.75543 970.35625 X 0.00000 -0.00000 1.00000 Y 1.00000 -0.00000 -0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.35266 0.11951 0.08926 Rotational constants (GHZ): 7.34827 2.49014 1.85987 Zero-point vibrational energy 185454.6 (Joules/Mol) 44.32471 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 152.93 324.47 365.49 511.86 646.44 (Kelvin) 847.03 932.48 938.17 968.23 971.34 1069.01 1112.27 1285.74 1389.43 1495.87 1794.28 2049.33 2347.14 3151.26 3177.81 4534.07 4557.10 4994.05 4994.35 Zero-point correction= 0.070636 (Hartree/Particle) Thermal correction to Energy= 0.076831 Thermal correction to Enthalpy= 0.077775 Thermal correction to Gibbs Free Energy= 0.041092 Sum of electronic and zero-point Energies= -230.906512 Sum of electronic and thermal Energies= -230.900316 Sum of electronic and thermal Enthalpies= -230.899372 Sum of electronic and thermal Free Energies= -230.936056 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 48.212 22.099 77.207 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.901 Rotational 0.889 2.981 26.649 Vibrational 46.435 16.137 11.657 Vibration 1 0.605 1.944 3.336 Vibration 2 0.650 1.802 1.914 Vibration 3 0.665 1.756 1.702 Vibration 4 0.731 1.563 1.141 Vibration 5 0.808 1.362 0.798 Vibration 6 0.946 1.056 0.469 Q Log10(Q) Ln(Q) Total Bot 0.125615D-18 -18.900959 -43.521065 Total V=0 0.388404D+14 13.589284 31.290483 Vib (Bot) 0.324024D-31 -31.489423 -72.507076 Vib (Bot) 1 0.192836D+01 0.285189 0.656672 Vib (Bot) 2 0.875067D+00 -0.057959 -0.133455 Vib (Bot) 3 0.766837D+00 -0.115297 -0.265481 Vib (Bot) 4 0.516659D+00 -0.286796 -0.660372 Vib (Bot) 5 0.381894D+00 -0.418057 -0.962611 Vib (Bot) 6 0.256575D+00 -0.590786 -1.360335 Vib (V=0) 0.100189D+02 1.000820 2.304473 Vib (V=0) 1 0.249213D+01 0.396571 0.913138 Vib (V=0) 2 0.150784D+01 0.178355 0.410678 Vib (V=0) 3 0.141544D+01 0.150893 0.347444 Vib (V=0) 4 0.121898D+01 0.085998 0.198017 Vib (V=0) 5 0.112916D+01 0.052756 0.121475 Vib (V=0) 6 0.106199D+01 0.026120 0.060143 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.260581D+08 7.415943 17.075839 Rotational 0.148772D+06 5.172522 11.910172 Title Card Required IR Spectrum 33 33 22 1 1 1 1 44 11 21 6 4 2 0 9 8 776666 5 4 3 22 1 77 65 09 3 2 4 4 6 9 747754 8 4 5 52 0 11 71 90 1 4 7 0 6 4 335328 9 9 6 46 6 XX XX XX X X X X X XXXXX X X X X XX X X XXX X X XX X X XXX X XX X XXX X XX X XXX X XX XXX X XX XX XX XX XX XX XX XX XX XX XX XX XX XX XX X XX X XX X X X X X X X ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000004 0.000030300 0.000010016 2 6 0.000000000 -0.000030300 0.000010016 3 1 -0.000000000 0.000007168 0.000005740 4 1 -0.000000000 -0.000007168 0.000005740 5 6 0.000000001 -0.000066626 0.000045982 6 6 0.000000001 0.000066626 0.000045982 7 6 -0.000000011 0.000057812 -0.000050279 8 6 -0.000000004 -0.000057812 -0.000050279 9 1 0.000000008 0.000006425 -0.000011458 10 1 0.000000002 -0.000006425 -0.000011458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066626 RMS 0.000030220 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.118262D+00 2 0.000000D+00 0.774235D+00 3 0.000000D+00 0.630346D-02 0.622655D+00 4 -0.503786D-01 0.000000D+00 0.000000D+00 0.118262D+00 5 0.000000D+00 -0.462909D+00 -0.168983D-01 0.000000D+00 0.774235D+00 6 0.000000D+00 0.168983D-01 -0.104563D+00 0.000000D+00 -0.630346D-02 7 -0.349033D-01 0.000000D+00 0.000000D+00 0.506850D-02 0.000000D+00 8 0.000000D+00 -0.114715D+00 -0.110405D+00 0.000000D+00 -0.139123D-01 9 0.000000D+00 -0.118311D+00 -0.268553D+00 0.000000D+00 0.891590D-03 10 0.506850D-02 0.000000D+00 0.000000D+00 -0.349033D-01 0.000000D+00 11 0.000000D+00 -0.139123D-01 0.291876D-01 0.000000D+00 -0.114715D+00 12 0.000000D+00 -0.891590D-03 0.206451D-02 0.000000D+00 0.118311D+00 13 -0.542814D-01 0.000000D+00 0.000000D+00 0.465505D-02 0.000000D+00 14 0.000000D+00 -0.144065D+00 0.108616D+00 0.000000D+00 -0.412173D-01 15 0.000000D+00 0.909193D-01 -0.237509D+00 0.000000D+00 0.366816D-01 16 0.465505D-02 0.000000D+00 0.000000D+00 -0.542814D-01 0.000000D+00 17 0.000000D+00 -0.412173D-01 -0.324506D-01 0.000000D+00 -0.144065D+00 18 0.000000D+00 -0.366816D-01 0.366047D-02 0.000000D+00 -0.909193D-01 19 0.504062D-02 0.000000D+00 0.000000D+00 0.163997D-02 0.000000D+00 20 0.000000D+00 -0.112121D-01 0.148846D-01 0.000000D+00 0.908810D-02 21 0.000000D+00 0.259512D-01 -0.143224D-01 0.000000D+00 -0.135363D-01 22 0.163997D-02 0.000000D+00 0.000000D+00 0.504062D-02 0.000000D+00 23 0.000000D+00 0.908810D-02 -0.277828D-02 0.000000D+00 -0.112121D-01 24 0.000000D+00 0.135363D-01 -0.572642D-02 0.000000D+00 -0.259512D-01 25 0.492938D-02 0.000000D+00 0.000000D+00 -0.316528D-04 0.000000D+00 26 0.000000D+00 0.451088D-02 0.270386D-02 0.000000D+00 0.196819D-03 27 0.000000D+00 0.262204D-02 0.270123D-02 0.000000D+00 0.346432D-03 28 -0.316528D-04 0.000000D+00 0.000000D+00 0.492938D-02 0.000000D+00 29 0.000000D+00 0.196819D-03 0.836679D-03 0.000000D+00 0.451088D-02 30 0.000000D+00 -0.346432D-03 -0.407380D-03 0.000000D+00 -0.262204D-02 6 7 8 9 10 6 0.622655D+00 7 0.000000D+00 0.225381D-01 8 -0.291876D-01 0.000000D+00 0.124530D+00 9 0.206451D-02 0.000000D+00 0.121137D+00 0.288217D+00 10 0.000000D+00 -0.675684D-02 0.000000D+00 0.000000D+00 0.225381D-01 11 0.110405D+00 0.000000D+00 0.992933D-03 0.238902D-03 0.000000D+00 12 -0.268553D+00 0.000000D+00 -0.238902D-03 0.112073D-02 0.000000D+00 13 0.000000D+00 0.298329D-02 0.000000D+00 0.000000D+00 0.116589D-01 14 0.324506D-01 0.000000D+00 0.112186D-01 -0.553495D-02 0.000000D+00 15 0.366047D-02 0.000000D+00 0.182237D-01 -0.253815D-01 0.000000D+00 16 0.000000D+00 0.116589D-01 0.000000D+00 0.000000D+00 0.298329D-02 17 -0.108616D+00 0.000000D+00 -0.511216D-02 0.670007D-03 0.000000D+00 18 -0.237509D+00 0.000000D+00 0.406926D-03 0.137623D-02 0.000000D+00 19 0.000000D+00 0.731493D-03 0.000000D+00 0.000000D+00 -0.733089D-03 20 0.277828D-02 0.000000D+00 -0.220479D-02 0.336409D-03 0.000000D+00 21 -0.572642D-02 0.000000D+00 0.145694D-02 0.493666D-03 0.000000D+00 22 0.000000D+00 -0.733089D-03 0.000000D+00 0.000000D+00 0.731493D-03 23 -0.148846D-01 0.000000D+00 -0.392738D-03 0.610660D-04 0.000000D+00 24 -0.143224D-01 0.000000D+00 -0.804232D-03 0.291519D-03 0.000000D+00 25 0.000000D+00 0.426296D-04 0.000000D+00 0.000000D+00 -0.629653D-03 26 -0.836679D-03 0.000000D+00 -0.554472D-03 0.485958D-03 0.000000D+00 27 -0.407380D-03 0.000000D+00 -0.472330D-03 0.378862D-03 0.000000D+00 28 0.000000D+00 -0.629653D-03 0.000000D+00 0.000000D+00 0.426296D-04 29 -0.270386D-02 0.000000D+00 0.149482D-03 0.249492D-04 0.000000D+00 30 0.270123D-02 0.000000D+00 -0.116999D-03 -0.784335D-05 0.000000D+00 11 12 13 14 15 11 0.124530D+00 12 -0.121137D+00 0.288217D+00 13 0.000000D+00 0.000000D+00 0.713285D-01 14 -0.511216D-02 -0.670007D-03 0.000000D+00 0.579842D+00 15 -0.406926D-03 0.137623D-02 0.000000D+00 -0.629625D+00 0.932659D+00 16 0.000000D+00 0.000000D+00 -0.647220D-02 0.000000D+00 0.000000D+00 17 0.112186D-01 0.553495D-02 0.000000D+00 0.550685D-02 -0.785777D-02 18 -0.182237D-01 -0.253815D-01 0.000000D+00 0.785777D-02 -0.874905D-02 19 0.000000D+00 0.000000D+00 -0.323553D-01 0.000000D+00 0.000000D+00 20 -0.392738D-03 -0.610660D-04 0.000000D+00 -0.406448D+00 0.490183D+00 21 0.804232D-03 0.291519D-03 0.000000D+00 0.491176D+00 -0.673882D+00 22 0.000000D+00 0.000000D+00 -0.236871D-03 0.000000D+00 0.000000D+00 23 -0.220479D-02 -0.336409D-03 0.000000D+00 -0.182823D-02 0.233091D-02 24 -0.145694D-02 0.493666D-03 0.000000D+00 -0.214262D-02 0.383684D-02 25 0.000000D+00 0.000000D+00 0.228625D-02 0.000000D+00 0.000000D+00 26 0.149482D-03 -0.249492D-04 0.000000D+00 0.207105D-02 -0.529819D-03 27 0.116999D-03 -0.784335D-05 0.000000D+00 -0.209207D-02 0.405088D-02 28 0.000000D+00 0.000000D+00 0.433805D-03 0.000000D+00 0.000000D+00 29 -0.554472D-03 -0.485958D-03 0.000000D+00 0.320797D-04 0.811486D-04 30 0.472330D-03 0.378862D-03 0.000000D+00 -0.347460D-04 -0.613768D-04 16 17 18 19 20 16 0.713285D-01 17 0.000000D+00 0.579842D+00 18 0.000000D+00 0.629625D+00 0.932659D+00 19 -0.236871D-03 0.000000D+00 0.000000D+00 0.455567D-01 20 0.000000D+00 -0.182823D-02 -0.233091D-02 0.000000D+00 0.575563D+00 21 0.000000D+00 0.214262D-02 0.383684D-02 0.000000D+00 -0.696760D+00 22 -0.323553D-01 0.000000D+00 0.000000D+00 0.430805D-03 0.000000D+00 23 0.000000D+00 -0.406448D+00 -0.490183D+00 0.000000D+00 0.372313D-03 24 0.000000D+00 -0.491176D+00 -0.673882D+00 0.000000D+00 0.446605D-03 25 0.433805D-03 0.000000D+00 0.000000D+00 -0.199187D-01 0.000000D+00 26 0.000000D+00 0.320797D-04 -0.811486D-04 0.000000D+00 -0.162987D+00 27 0.000000D+00 0.347460D-04 -0.613768D-04 0.000000D+00 0.190413D+00 28 0.228625D-02 0.000000D+00 0.000000D+00 -0.155601D-03 0.000000D+00 29 0.000000D+00 0.207105D-02 0.529819D-03 0.000000D+00 0.492924D-04 30 0.000000D+00 0.209207D-02 0.405088D-02 0.000000D+00 0.110259D-03 21 22 23 24 25 21 0.965816D+00 22 0.000000D+00 0.455567D-01 23 -0.446605D-03 0.000000D+00 0.575563D+00 24 -0.111936D-03 0.000000D+00 0.696760D+00 0.965816D+00 25 0.000000D+00 -0.155601D-03 0.000000D+00 0.000000D+00 0.130037D-01 26 0.189173D+00 0.000000D+00 0.492924D-04 -0.392632D-04 0.000000D+00 27 -0.276220D+00 0.000000D+00 -0.110259D-03 -0.175059D-03 0.000000D+00 28 0.000000D+00 -0.199187D-01 0.000000D+00 0.000000D+00 0.398691D-04 29 0.392632D-04 0.000000D+00 -0.162987D+00 -0.189173D+00 0.000000D+00 30 -0.175059D-03 0.000000D+00 -0.190413D+00 -0.276220D+00 0.000000D+00 26 27 28 29 30 26 0.156595D+00 27 -0.190855D+00 0.269683D+00 28 0.000000D+00 0.000000D+00 0.130037D-01 29 -0.639042D-04 -0.369678D-05 0.000000D+00 0.156595D+00 30 0.369678D-05 0.572381D-04 0.000000D+00 0.190855D+00 0.269683D+00 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Force constants in internal coordinates: 1 2 3 4 5 1 0.561994D+00 2 0.694538D-02 0.352566D+00 3 0.367663D-01 0.101323D-01 0.393007D+00 4 0.694538D-02 0.453068D-03 0.833701D-04 0.352566D+00 5 0.367663D-01 0.833701D-04 -0.543066D-02 0.101323D-01 0.393007D+00 6 -0.130780D-01 -0.132819D-02 0.270186D-01 0.169270D-03 0.436739D-02 7 -0.130780D-01 0.169270D-03 0.436739D-02 -0.132819D-02 0.270186D-01 8 0.903995D-04 0.106720D-04 -0.865634D-03 -0.559236D-05 -0.103563D-03 9 0.903995D-04 -0.559236D-05 -0.103563D-03 0.106720D-04 -0.865634D-03 10 0.840908D-02 0.536696D-02 -0.278528D-01 -0.322262D-02 0.697937D-02 11 0.180407D-01 -0.120796D-01 0.197028D-01 0.437261D-02 -0.585129D-02 12 -0.264498D-01 0.671263D-02 0.815007D-02 -0.114999D-02 -0.112809D-02 13 0.840908D-02 -0.322262D-02 0.697937D-02 0.536696D-02 -0.278528D-01 14 0.180407D-01 0.437261D-02 -0.585129D-02 -0.120796D-01 0.197028D-01 15 -0.264498D-01 -0.114999D-02 -0.112809D-02 0.671263D-02 0.815007D-02 16 -0.153663D-03 0.107461D-02 -0.175670D-02 -0.407084D-03 -0.529741D-03 17 -0.153663D-03 -0.407084D-03 -0.529741D-03 0.107461D-02 -0.175670D-02 18 -0.104653D-02 0.403169D-03 -0.479742D-03 -0.222914D-03 0.367838D-03 19 -0.104653D-02 -0.222914D-03 0.367838D-03 0.403169D-03 -0.479742D-03 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 27 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 7 8 9 10 6 0.107117D+01 7 -0.909280D-03 0.107117D+01 8 -0.546947D-02 -0.108501D-03 0.412194D+00 9 -0.108501D-03 -0.546947D-02 0.559149D-04 0.412194D+00 10 -0.202395D-02 0.166813D-02 0.158702D-03 0.395834D-04 0.923420D-01 11 -0.216620D-03 -0.147988D-02 -0.219460D-03 -0.633623D-04 -0.563824D-01 12 0.224057D-02 -0.188245D-03 0.607583D-04 0.237789D-04 -0.359596D-01 13 0.166813D-02 -0.202395D-02 0.395834D-04 0.158702D-03 -0.615109D-02 14 -0.147988D-02 -0.216620D-03 -0.633623D-04 -0.219460D-03 0.595058D-02 15 -0.188245D-03 0.224057D-02 0.237789D-04 0.607583D-04 0.200508D-03 16 -0.388463D-02 -0.539035D-04 -0.116117D-03 -0.423674D-04 -0.111895D-02 17 -0.539035D-04 -0.388463D-02 -0.423674D-04 -0.116117D-03 -0.250169D-02 18 0.178599D-02 0.254923D-03 0.278105D-03 0.457150D-05 0.515847D-03 19 0.254923D-03 0.178599D-02 0.457150D-05 0.278105D-03 -0.361833D-03 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 27 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 12 13 14 15 11 0.108970D+00 12 -0.525874D-01 0.885470D-01 13 0.595058D-02 0.200508D-03 0.923420D-01 14 -0.565120D-03 -0.538546D-02 -0.563824D-01 0.108970D+00 15 -0.538546D-02 0.518495D-02 -0.359596D-01 -0.525874D-01 0.885470D-01 16 -0.107279D-01 0.118469D-01 -0.250169D-02 0.262009D-02 -0.118402D-03 17 0.262009D-02 -0.118402D-03 -0.111895D-02 -0.107279D-01 0.118469D-01 18 -0.486343D-02 0.434758D-02 -0.361833D-03 0.826287D-04 0.279204D-03 19 0.826287D-04 0.279204D-03 0.515847D-03 -0.486343D-02 0.434758D-02 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 26 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 27 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 17 18 19 20 16 0.822327D-01 17 0.804930D-03 0.822327D-01 18 0.226548D-01 0.281193D-03 0.567829D-01 19 0.281193D-03 0.226548D-01 0.264332D-03 0.567829D-01 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.807464D-01 21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.261688D-02 22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.180916D-01 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.868430D-03 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.326227D-02 25 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.821819D-04 26 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.442541D-02 27 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.124533D-02 21 22 23 24 25 21 0.807464D-01 22 0.868430D-03 0.414573D-01 23 0.180916D-01 -0.123340D-03 0.414573D-01 24 0.326227D-02 0.359891D-03 0.359891D-03 0.269049D-01 25 0.442541D-02 -0.170382D-03 0.169614D-02 0.696713D-02 0.328326D-01 26 0.821819D-04 0.169614D-02 -0.170382D-03 0.696713D-02 -0.187565D-01 27 0.124533D-02 0.116587D-02 0.116587D-02 -0.129706D-01 0.710899D-02 26 27 26 0.328326D-01 27 0.710899D-02 0.271886D-01 Leave Link 716 at Mon Dec 11 12:02:09 2017, MaxMem= 8053063680 cpu: 0.6 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Red2BG is reusing G-inverse. Internal Forces: Max 0.000088088 RMS 0.000026583 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.02741 0.03372 0.03474 0.04032 0.04321 Eigenvalues --- 0.04355 0.05093 0.08562 0.08772 0.09104 Eigenvalues --- 0.09142 0.12303 0.12497 0.16197 0.16305 Eigenvalues --- 0.35092 0.35355 0.37708 0.40651 0.41216 Eigenvalues --- 0.41222 0.58139 1.07230 1.07294 Angle between quadratic step and forces= 62.43 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036967 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 9.90D-04 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54715 0.00004 0.00000 0.00006 0.00006 2.54721 R2 2.04950 0.00001 0.00000 0.00002 0.00002 2.04952 R3 2.66999 0.00001 0.00000 0.00002 0.00002 2.67001 R4 2.04950 0.00001 0.00000 0.00002 0.00002 2.04952 R5 2.66999 0.00001 0.00000 0.00002 0.00002 2.67001 R6 2.27451 0.00009 0.00000 0.00008 0.00008 2.27459 R7 2.27451 0.00009 0.00000 0.00008 0.00008 2.27459 R8 2.00744 0.00001 0.00000 0.00003 0.00003 2.00747 R9 2.00744 0.00001 0.00000 0.00003 0.00003 2.00747 A1 2.06134 0.00001 0.00000 0.00006 0.00006 2.06140 A2 2.19056 -0.00000 0.00000 -0.00002 -0.00002 2.19053 A3 2.03128 -0.00000 0.00000 -0.00004 -0.00004 2.03125 A4 2.06134 0.00001 0.00000 0.00006 0.00006 2.06140 A5 2.19056 -0.00000 0.00000 -0.00002 -0.00002 2.19053 A6 2.03128 -0.00000 0.00000 -0.00004 -0.00004 2.03125 A7 3.17657 0.00003 0.00000 0.00040 0.00040 3.17697 A8 3.17657 0.00003 0.00000 0.00040 0.00040 3.17697 A9 3.12789 -0.00000 0.00000 -0.00022 -0.00022 3.12767 A10 3.12789 -0.00000 0.00000 -0.00022 -0.00022 3.12767 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A12 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 A13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A14 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000990 0.001800 YES RMS Displacement 0.000370 0.001200 YES Predicted change in Energy=-2.124420D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3479 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0845 -DE/DX = 0.0 ! ! R3 R(1,5) 1.4129 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0845 -DE/DX = 0.0 ! ! R5 R(2,6) 1.4129 -DE/DX = 0.0 ! ! R6 R(5,7) 1.2036 -DE/DX = 0.0001 ! ! R7 R(6,8) 1.2036 -DE/DX = 0.0001 ! ! R8 R(7,9) 1.0623 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0623 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1063 -DE/DX = 0.0 ! ! A2 A(2,1,5) 125.5096 -DE/DX = 0.0 ! ! A3 A(3,1,5) 116.384 -DE/DX = 0.0 ! ! A4 A(1,2,4) 118.1063 -DE/DX = 0.0 ! ! A5 A(1,2,6) 125.5096 -DE/DX = 0.0 ! ! A6 A(4,2,6) 116.384 -DE/DX = 0.0 ! ! A7 L(1,5,7,10,-1) 182.0042 -DE/DX = 0.0 ! ! A8 L(2,6,8,9,-1) 182.0042 -DE/DX = 0.0 ! ! A9 L(5,7,9,10,-1) 179.2149 -DE/DX = 0.0 ! ! A10 L(6,8,10,9,-1) 179.2149 -DE/DX = 0.0 ! ! A11 L(1,5,7,10,-2) 180.0 -DE/DX = 0.0 ! ! A12 L(2,6,8,9,-2) 180.0 -DE/DX = 0.0 ! ! A13 L(5,7,9,10,-2) 180.0 -DE/DX = 0.0 ! ! A14 L(6,8,10,9,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 180.0 -DE/DX = 0.0 ! ! D3 D(5,1,2,4) 180.0 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Dec 11 12:02:09 2017, MaxMem= 8053063680 cpu: 0.3 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_sse4_2/g16/l9999.exe) ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.685274D-01 0.174179D+00 0.580999D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.685274D-01 0.174179D+00 0.580999D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.717441D+02 0.106314D+02 0.118290D+02 aniso 0.578773D+02 0.857653D+01 0.954267D+01 xx 0.374247D+02 0.554577D+01 0.617050D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.104176D+03 0.154372D+02 0.171762D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.736319D+02 0.109111D+02 0.121403D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00000516 1.27357395 2.03587227 6 0.00000513 -1.27357395 2.03587227 1 0.00000967 2.23911288 3.84368458 1 0.00000960 -2.23911288 3.84368458 6 -0.00000021 2.82441082 -0.13754852 6 -0.00000030 -2.82441082 -0.13754852 6 -0.00000468 4.20947819 -1.94169977 6 -0.00000483 -4.20947819 -1.94169976 1 -0.00000924 5.40998249 -3.55061339 1 -0.00000904 -5.40998249 -3.55061339 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.685274D-01 0.174179D+00 0.580999D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.685274D-01 0.174179D+00 0.580999D+00 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.717441D+02 0.106314D+02 0.118290D+02 aniso 0.578773D+02 0.857653D+01 0.954267D+01 xx 0.374247D+02 0.554577D+01 0.617050D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.104176D+03 0.154372D+02 0.171762D+02 zx 0.899874D-04 0.133348D-04 0.148369D-04 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.736319D+02 0.109111D+02 0.121403D+02 ---------------------------------------------------------------------- 1\1\GINC-COMPUTE-0-27\Freq\RB3LYP\def2TZVP\C6H4\DSMALL\11-Dec-2017\0\\ #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/def2TZVP Freq\\ Title Card Required\\0,1\C,0.0000000101,0.6739463115,1.0773372122\C,-0 .0000000083,-0.6739463115,1.0773372122\H,-0.0000000223,1.1848875086,2. 0339902861\H,-0.0000000593,-1.1848875086,2.0339902861\C,0.0000000742,1 .4946138377,-0.0727875428\C,0.0000000235,-1.4946138377,-0.0727875428\C ,0.0000001211,2.2275599282,-1.0275032659\C,0.0000000428,-2.2275599282, -1.027503266\H,-0.000000144,2.8628394467,-1.8789036894\H,-0.0000000378 ,-2.8628394467,-1.8789036894\\Version=ES64L-G16RevA.03\HF=-230.9771476 \RMSD=6.664e-10\RMSF=3.022e-05\ZeroPoint=0.0706359\Thermal=0.0768313\D ipole=-0.0000002,0.,0.0685274\DipoleDeriv=-0.0826836,0.,0.,0.,0.127951 7,-0.1073956,0.,-0.2588429,0.189373,-0.0826836,0.,0.,0.,0.1279517,0.10 73956,0.,0.2588429,0.189373,0.1391897,0.,0.,0.,0.0330799,-0.0090835,0. ,0.002768,-0.0502222,0.1391897,0.,0.,0.,0.0330799,0.0090835,0.,-0.0027 68,-0.0502222,-0.0532617,0.0000002,0.,0.,-0.0069471,-0.0912913,0.,-0.0 646856,-0.0865895,-0.0532617,0.,0.,0.,-0.0069471,0.0912913,0.,0.064685 6,-0.0865895,-0.2183454,-0.0000003,0.0000001,0.,-0.394481,0.0603308,0. ,0.2251777,-0.2703653,-0.2183454,0.,0.,0.,-0.394481,-0.0603308,0.,-0.2 251777,-0.2703653,0.215101,0.0000001,0.,0.,0.2403965,-0.0058169,0.,-0. 0323568,0.217804,0.215101,0.,0.,0.,0.2403965,0.0058169,0.,0.0323568,0. 217804\Polar=37.4247199,0.0000015,104.1756075,-0.0000015,0.,73.6319486 \Quadrupole=-4.3120069,0.7672196,3.5447873,-0.0000004,0.0000004,0.\PG= Unknown\NImag=0\\0.11826151,0.00000001,0.77423465,-0.00000002,0.006303 46,0.62265548,-0.05037863,0.,0.,0.11826151,0.,-0.46290850,-0.01689828, 0.00000001,0.77423465,0.,0.01689828,-0.10456326,-0.00000002,-0.0063034 6,0.62265548,-0.03490332,0.,0.,0.00506850,0.,0.,0.02253808,0.,-0.11471 490,-0.11040463,0.,-0.01391231,-0.02918763,0.,0.12453033,0.,-0.1183110 7,-0.26855331,0.,0.00089159,0.00206451,0.,0.12113714,0.28821717,0.0050 6850,0.,0.,-0.03490332,0.,0.00000001,-0.00675684,0.,0.,0.02253808,0.,- 0.01391231,0.02918763,0.,-0.11471490,0.11040463,0.,0.00099293,0.000238 90,0.,0.12453033,0.,-0.00089159,0.00206451,0.00000001,0.11831107,-0.26 855331,0.,-0.00023890,0.00112073,-0.00000001,-0.12113714,0.28821717,-0 .05428142,0.,0.,0.00465505,0.,0.,0.00298329,0.,0.,0.01165891,0.,0.,0.0 7132846,0.,-0.14406527,0.10861558,0.,-0.04121733,0.03245060,0.,0.01121 864,-0.00553495,0.,-0.00511216,-0.00067001,0.00000002,0.57984236,0.,0. 09091931,-0.23750897,0.,0.03668156,0.00366047,0.,0.01822372,-0.0253815 2,0.,-0.00040693,0.00137623,-0.00000002,-0.62962515,0.93265877,0.00465 505,0.,0.,-0.05428142,0.,0.,0.01165891,0.,0.,0.00298329,0.,0.,-0.00647 220,0.,0.,0.07132846,0.,-0.04121733,-0.03245060,0.,-0.14406527,-0.1086 1558,0.,-0.00511216,0.00067001,0.,0.01121864,0.00553495,0.,0.00550685, -0.00785777,0.,0.57984236,0.,-0.03668156,0.00366047,0.,-0.09091931,-0. 23750897,0.,0.00040693,0.00137623,0.,-0.01822372,-0.02538152,0.,0.0078 5777,-0.00874905,-0.00000001,0.62962515,0.93265877,0.00504062,0.,0.,0. 00163997,0.,0.,0.00073149,0.,0.,-0.00073309,0.,0.,-0.03235527,0.,0.,-0 .00023687,0.,0.,0.04555669,0.,-0.01121213,0.01488458,0.,0.00908810,0.0 0277828,0.,-0.00220479,0.00033641,0.,-0.00039274,-0.00006107,-0.000000 01,-0.40644797,0.49018302,0.,-0.00182823,-0.00233091,-0.00000005,0.575 56287,0.,0.02595124,-0.01432235,0.,-0.01353631,-0.00572642,0.,0.001456 94,0.00049367,0.,0.00080423,0.00029152,0.00000002,0.49117559,-0.673882 27,0.,0.00214262,0.00383684,0.00000006,-0.69676010,0.96581584,0.001639 97,0.,0.,0.00504062,0.,0.,-0.00073309,0.,0.,0.00073149,0.,0.,-0.000236 87,0.,0.,-0.03235527,0.,0.,0.00043081,0.,0.,0.04555669,0.,0.00908810,- 0.00277828,0.,-0.01121213,-0.01488458,0.,-0.00039274,0.00006107,0.,-0. 00220479,-0.00033641,0.,-0.00182823,0.00233091,0.,-0.40644797,-0.49018 302,0.,0.00037231,-0.00044661,0.00000001,0.57556287,0.,0.01353631,-0.0 0572642,0.,-0.02595124,-0.01432235,0.,-0.00080423,0.00029152,0.,-0.001 45694,0.00049367,0.,-0.00214262,0.00383684,0.,-0.49117559,-0.67388227, 0.,0.00044661,-0.00011194,0.00000002,0.69676010,0.96581584,0.00492938, 0.,0.,-0.00003165,0.,0.,0.00004263,0.,0.,-0.00062965,0.,0.,0.00228625, -0.00000001,0.00000001,0.00043380,0.,0.,-0.01991874,0.00000006,-0.0000 0009,-0.00015560,0.,0.,0.01300372,0.,0.00451088,0.00270386,0.,0.000196 82,-0.00083668,0.,-0.00055447,0.00048596,0.,0.00014948,-0.00002495,0., 0.00207105,-0.00052982,0.,0.00003208,-0.00008115,0.00000005,-0.1629867 0,0.18917313,0.,0.00004929,-0.00003926,-0.00000006,0.15659548,0.,0.002 62204,0.00270123,0.,0.00034643,-0.00040738,0.,-0.00047233,0.00037886,0 .,0.00011700,-0.00000784,0.,-0.00209207,0.00405088,0.,0.00003475,-0.00 006138,-0.00000007,0.19041292,-0.27621983,0.,-0.00011026,-0.00017506,0 .00000007,-0.19085479,0.26968327,-0.00003165,0.,0.,0.00492938,0.,0.,-0 .00062965,0.,0.,0.00004263,0.,0.,0.00043380,0.,0.,0.00228625,0.,0.,-0. 00015560,0.,0.,-0.01991874,-0.00000002,-0.00000003,0.00003987,0.,0.,0. 01300372,0.,0.00019682,0.00083668,0.,0.00451088,-0.00270386,0.,0.00014 948,0.00002495,0.,-0.00055447,-0.00048596,0.,0.00003208,0.00008115,0., 0.00207105,0.00052982,0.,0.00004929,0.00003926,-0.00000002,-0.16298670 ,-0.18917313,0.,-0.00006390,-0.00000370,0.00000002,0.15659548,0.,-0.00 034643,-0.00040738,0.,-0.00262204,0.00270123,0.,-0.00011700,-0.0000078 4,0.,0.00047233,0.00037886,0.,-0.00003475,-0.00006138,0.,0.00209207,0. 00405088,0.,0.00011026,-0.00017506,-0.00000002,-0.19041292,-0.27621983 ,0.,0.00000370,0.00005724,0.00000002,0.19085479,0.26968327\\0.,-0.0000 3030,-0.00001002,0.,0.00003030,-0.00001002,0.,-0.00000717,-0.00000574, 0.,0.00000717,-0.00000574,0.,0.00006663,-0.00004598,0.,-0.00006663,-0. 00004598,0.00000001,-0.00005781,0.00005028,0.,0.00005781,0.00005028,0. ,-0.00000643,0.00001146,0.,0.00000643,0.00001146\\\@ WE HAVE LEARNED THAT NOTHING IS SIMPLE AND RATIONAL EXCEPT WHAT WE OURSELVES HAVE INVENTED; THAT GOD THINKS IN TERMS NEITHER OF EUCLID OR RIEMANN; THAT SCIENCE HAS "EXPLAINED" NOTHING; THAT THE MORE WE KNOW THE MORE FANTASTIC THE WORLD BECOMES AND THE PROFOUNDER THE SURROUNDING DARKNESS. -- ALDOUS HUXLEY Job cpu time: 0 days 0 hours 43 minutes 26.5 seconds. Elapsed time: 0 days 0 hours 5 minutes 27.9 seconds. File lengths (MBytes): RWF= 43 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Mon Dec 11 12:02:09 2017.