Job submitted to: cub-0-1.local Entering Gaussian System, Link 0=/usr/software/gaussian16/g16.revA03_legacy/g16/g16 Initial command: /usr/software/gaussian16/g16.revA03_legacy/g16/l1.exe "/scr/dsmall/38032/Gau-29220.inp" -scrdir="/scr/dsmall/38032/" Entering Link 1 = /usr/software/gaussian16/g16.revA03_legacy/g16/l1.exe PID= 29221. 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: EM64L-G16RevA.03 25-Dec-2016 9-Nov-2017 ****************************************** %mem=42GB %nproc=12 Will use up to 12 processors via shared memory. %chk=ropt.chk ---------------------------------------------------------- #p opt freq b3lyp/Def2TZVP symmetry=none geom=connectivity ---------------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 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 Thu Nov 9 17:03:32 2017, MaxMem= 5637144576 cpu: 0.7 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l101.exe) ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.04035 -0.33417 0. C 0.35481 -0.33417 0. C 1.05234 0.87358 0. C 0.35469 2.08209 -0.0012 C -1.04013 2.08201 -0.00168 C -1.73774 0.8738 -0.00068 H 0.90431 -1.28669 0.00132 H 2.15202 0.87366 0.00063 H -1.59026 3.03429 -0.00263 H -2.83734 0.87398 -0.00086 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 12 12 12 12 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 0 1 1 1 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Thu Nov 9 17:03:33 2017, MaxMem= 5637144576 cpu: 6.6 elap: 0.6 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.3948 estimate D2E/DX2 ! ! R3 R(2,3) 1.3947 estimate D2E/DX2 ! ! R4 R(2,7) 1.0997 estimate D2E/DX2 ! ! R5 R(3,4) 1.3954 estimate D2E/DX2 ! ! R6 R(3,8) 1.0997 estimate D2E/DX2 ! ! R7 R(4,5) 1.3948 estimate D2E/DX2 ! ! R8 R(5,6) 1.3951 estimate D2E/DX2 ! ! R9 R(5,9) 1.0998 estimate D2E/DX2 ! ! R10 R(6,10) 1.0996 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9985 estimate D2E/DX2 ! ! A2 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A3 A(1,2,7) 119.9808 estimate D2E/DX2 ! ! A4 A(3,2,7) 120.0106 estimate D2E/DX2 ! ! A5 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A6 A(2,3,8) 120.0128 estimate D2E/DX2 ! ! A7 A(4,3,8) 119.993 estimate D2E/DX2 ! ! A8 A(3,4,5) 119.994 estimate D2E/DX2 ! ! A9 A(4,5,6) 120.0047 estimate D2E/DX2 ! ! A10 A(4,5,9) 120.0113 estimate D2E/DX2 ! ! A11 A(6,5,9) 119.984 estimate D2E/DX2 ! ! A12 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A13 A(1,6,10) 120.008 estimate D2E/DX2 ! ! A14 A(5,6,10) 119.992 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(6,1,2,7) 179.9532 estimate D2E/DX2 ! ! D3 D(2,1,6,5) 0.0149 estimate D2E/DX2 ! ! D4 D(2,1,6,10) 179.9892 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D6 D(1,2,3,8) 179.9619 estimate D2E/DX2 ! ! D7 D(7,2,3,4) -179.9777 estimate D2E/DX2 ! ! D8 D(7,2,3,8) 0.041 estimate D2E/DX2 ! ! D9 D(2,3,4,5) 0.0341 estimate D2E/DX2 ! ! D10 D(8,3,4,5) -179.9846 estimate D2E/DX2 ! ! D11 D(3,4,5,6) 0.0131 estimate D2E/DX2 ! ! D12 D(3,4,5,9) -179.9995 estimate D2E/DX2 ! ! D13 D(4,5,6,1) -0.0376 estimate D2E/DX2 ! ! D14 D(4,5,6,10) 179.9881 estimate D2E/DX2 ! ! D15 D(9,5,6,1) 179.975 estimate D2E/DX2 ! ! D16 D(9,5,6,10) 0.0007 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= 50 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Nov 9 17:03:33 2017, MaxMem= 5637144576 cpu: 0.2 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.040353 -0.334174 0.000000 2 6 0 0.354807 -0.334174 0.000000 3 6 0 1.052345 0.873577 0.000000 4 6 0 0.354691 2.082086 -0.001199 5 6 0 -1.040134 2.082008 -0.001678 6 6 0 -1.737735 0.873802 -0.000682 7 1 0 0.904315 -1.286687 0.001315 8 1 0 2.152025 0.873657 0.000634 9 1 0 -1.590256 3.034289 -0.002631 10 1 0 -2.837339 0.873985 -0.000862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 C 1.394829 2.416183 2.790080 2.416236 1.395138 7 H 2.165414 1.099655 2.165330 3.413316 3.889601 8 H 3.413229 2.165375 1.099680 2.165806 3.413209 9 H 3.413055 3.889707 3.413506 2.165528 1.099761 10 H 2.165365 3.413128 3.889684 3.412999 2.165471 6 7 8 9 10 6 C 0.000000 7 H 3.412938 0.000000 8 H 3.889760 2.494768 0.000000 9 H 2.165516 4.989362 4.321228 0.000000 10 H 1.099604 4.320704 4.989364 2.494420 0.000000 Symmetry turned off by external request. Stoichiometry C6H4 Rotational constants (GHZ): 6.6211263 5.6862657 3.0590953 Leave Link 202 at Thu Nov 9 17:03:33 2017, MaxMem= 5637144576 cpu: 0.1 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_legacy/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 184.5933689343 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 Thu Nov 9 17:03:33 2017, MaxMem= 5637144576 cpu: 1.1 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_legacy/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= 3385 LenP2D= 8895. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 210 RedAO= T EigKep= 3.72D-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= 239 239 239 239 239 MxSgAt= 10 MxSgA2= 10. Leave Link 302 at Thu Nov 9 17:03:33 2017, MaxMem= 5637144576 cpu: 4.3 elap: 0.4 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 9 17:03:33 2017, MaxMem= 5637144576 cpu: 0.5 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_legacy/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= -230.941096425160 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Thu Nov 9 17:03:35 2017, MaxMem= 5637144576 cpu: 15.9 elap: 1.4 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l502.exe) Keep R1 ints in memory in canonical form, NReq=258278848. 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= 5637144576 LenX= 5391591744 LenY= 5391533703 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= -230.782719979438 DIIS: error= 3.13D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -230.782719979438 IErMin= 1 ErrMin= 3.13D-02 ErrMax= 3.13D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-01 BMatP= 1.31D-01 IDIUse=3 WtCom= 6.87D-01 WtEn= 3.13D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.070 Goal= None Shift= 0.000 GapD= 0.070 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=6.29D-03 MaxDP=1.03D-01 OVMax= 1.68D-01 Cycle 2 Pass 0 IDiag 1: E= -230.831062036861 Delta-E= -0.048342057423 Rises=F Damp=T DIIS: error= 1.53D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -230.831062036861 IErMin= 2 ErrMin= 1.53D-02 ErrMax= 1.53D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-02 BMatP= 1.31D-01 IDIUse=3 WtCom= 8.47D-01 WtEn= 1.53D-01 Coeff-Com: -0.843D+00 0.184D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.714D+00 0.171D+01 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.68D-03 MaxDP=4.24D-02 DE=-4.83D-02 OVMax= 1.02D-01 Cycle 3 Pass 0 IDiag 1: E= -230.914642010075 Delta-E= -0.083579973214 Rises=F Damp=F DIIS: error= 4.85D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -230.914642010075 IErMin= 3 ErrMin= 4.85D-03 ErrMax= 4.85D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-03 BMatP= 3.40D-02 IDIUse=3 WtCom= 9.51D-01 WtEn= 4.85D-02 Coeff-Com: -0.322D+00 0.661D+00 0.661D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.306D+00 0.629D+00 0.678D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=4.57D-04 MaxDP=9.64D-03 DE=-8.36D-02 OVMax= 3.62D-02 Cycle 4 Pass 0 IDiag 1: E= -230.915127918698 Delta-E= -0.000485908623 Rises=F Damp=F DIIS: error= 6.19D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -230.915127918698 IErMin= 3 ErrMin= 4.85D-03 ErrMax= 6.19D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-03 BMatP= 2.89D-03 IDIUse=3 WtCom= 9.38D-01 WtEn= 6.19D-02 Coeff-Com: -0.150D+00 0.297D+00 0.466D+00 0.387D+00 Coeff-En: 0.000D+00 0.000D+00 0.456D+00 0.544D+00 Coeff: -0.141D+00 0.278D+00 0.465D+00 0.397D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=4.43D-04 MaxDP=1.44D-02 DE=-4.86D-04 OVMax= 1.03D-01 Cycle 5 Pass 0 IDiag 1: E= -230.907420483858 Delta-E= 0.007707434840 Rises=F Damp=F DIIS: error= 1.73D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -230.915127918698 IErMin= 3 ErrMin= 4.85D-03 ErrMax= 1.73D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.41D-03 BMatP= 2.12D-03 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 6 forward-backward iterations Coeff-En: 0.000D+00 0.000D+00 0.249D+00 0.571D+00 0.180D+00 Coeff: 0.000D+00 0.000D+00 0.249D+00 0.571D+00 0.180D+00 Gap= 0.066 Goal= None Shift= 0.000 RMSDP=3.19D-04 MaxDP=1.01D-02 DE= 7.71D-03 OVMax= 7.13D-02 Cycle 6 Pass 0 IDiag 1: E= -230.917237178732 Delta-E= -0.009816694874 Rises=F Damp=F DIIS: error= 1.49D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -230.917237178732 IErMin= 6 ErrMin= 1.49D-03 ErrMax= 1.49D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-04 BMatP= 2.12D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.49D-02 Coeff-Com: 0.543D-02-0.772D-02 0.822D-01 0.313D+00 0.734D-01 0.533D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.133D+00 0.000D+00 0.867D+00 Coeff: 0.535D-02-0.760D-02 0.810D-01 0.311D+00 0.723D-01 0.538D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.02D-04 MaxDP=1.98D-03 DE=-9.82D-03 OVMax= 5.96D-03 Cycle 7 Pass 0 IDiag 1: E= -230.917479077384 Delta-E= -0.000241898652 Rises=F Damp=F DIIS: error= 8.47D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -230.917479077384 IErMin= 7 ErrMin= 8.47D-05 ErrMax= 8.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-07 BMatP= 2.27D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D-02-0.392D-02 0.646D-02 0.286D-01 0.996D-02 0.657D-01 Coeff-Com: 0.891D+00 Coeff: 0.253D-02-0.392D-02 0.646D-02 0.286D-01 0.996D-02 0.657D-01 Coeff: 0.891D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.33D-06 MaxDP=4.55D-05 DE=-2.42D-04 OVMax= 3.49D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -230.917475058656 Delta-E= 0.000004018728 Rises=F Damp=F DIIS: error= 2.09D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -230.917475058656 IErMin= 1 ErrMin= 2.09D-05 ErrMax= 2.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-08 BMatP= 2.72D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.33D-06 MaxDP=4.55D-05 DE= 4.02D-06 OVMax= 2.13D-04 Cycle 9 Pass 1 IDiag 1: E= -230.917474911209 Delta-E= 0.000000147447 Rises=F Damp=F DIIS: error= 4.89D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -230.917475058656 IErMin= 1 ErrMin= 2.09D-05 ErrMax= 4.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-07 BMatP= 2.72D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.718D+00 0.282D+00 Coeff: 0.718D+00 0.282D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.10D-06 MaxDP=5.86D-05 DE= 1.47D-07 OVMax= 4.51D-04 Cycle 10 Pass 1 IDiag 1: E= -230.917474943274 Delta-E= -0.000000032066 Rises=F Damp=F DIIS: error= 6.65D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -230.917475058656 IErMin= 1 ErrMin= 2.09D-05 ErrMax= 6.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 2.72D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.600D+00 0.275D+00 0.125D+00 Coeff: 0.600D+00 0.275D+00 0.125D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.29D-06 MaxDP=3.90D-05 DE=-3.21D-08 OVMax= 3.16D-04 Cycle 11 Pass 1 IDiag 1: E= -230.917475087834 Delta-E= -0.000000144560 Rises=F Damp=F DIIS: error= 6.02D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -230.917475087834 IErMin= 4 ErrMin= 6.02D-06 ErrMax= 6.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-09 BMatP= 2.72D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.651D-01 0.648D-01 0.101D+00 0.769D+00 Coeff: 0.651D-01 0.648D-01 0.101D+00 0.769D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.59D-07 MaxDP=4.11D-06 DE=-1.45D-07 OVMax= 2.81D-05 Cycle 12 Pass 1 IDiag 1: E= -230.917475089429 Delta-E= -0.000000001595 Rises=F Damp=F DIIS: error= 1.14D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -230.917475089429 IErMin= 5 ErrMin= 1.14D-06 ErrMax= 1.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-10 BMatP= 1.47D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.879D-02 0.244D-01 0.507D-01 0.445D+00 0.471D+00 Coeff: 0.879D-02 0.244D-01 0.507D-01 0.445D+00 0.471D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=3.67D-08 MaxDP=1.03D-06 DE=-1.60D-09 OVMax= 3.45D-06 Cycle 13 Pass 1 IDiag 1: E= -230.917475089552 Delta-E= -0.000000000123 Rises=F Damp=F DIIS: error= 3.07D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -230.917475089552 IErMin= 6 ErrMin= 3.07D-07 ErrMax= 3.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.52D-12 BMatP= 1.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.487D-02 0.364D-02 0.114D-01 0.125D+00 0.233D+00 0.632D+00 Coeff: -0.487D-02 0.364D-02 0.114D-01 0.125D+00 0.233D+00 0.632D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.18D-08 MaxDP=2.25D-07 DE=-1.23D-10 OVMax= 8.12D-07 Cycle 14 Pass 1 IDiag 1: E= -230.917475089559 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 1.15D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -230.917475089559 IErMin= 7 ErrMin= 1.15D-07 ErrMax= 1.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.65D-13 BMatP= 7.52D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.252D-02 0.126D-02 0.336D-02 0.495D-01 0.994D-01 0.308D+00 Coeff-Com: 0.541D+00 Coeff: -0.252D-02 0.126D-02 0.336D-02 0.495D-01 0.994D-01 0.308D+00 Coeff: 0.541D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=4.28D-09 MaxDP=8.62D-08 DE=-7.11D-12 OVMax= 2.01D-07 SCF Done: E(RB3LYP) = -230.917475090 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0064 KE= 2.294562565643D+02 PE=-9.041666147307D+02 EE= 2.591995141426D+02 Leave Link 502 at Thu Nov 9 17:04:03 2017, MaxMem= 5637144576 cpu: 209.6 elap: 28.7 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.21120 -10.21114 -10.21074 -10.21060 -10.20951 Alpha occ. eigenvalues -- -10.20948 -0.87409 -0.77388 -0.74349 -0.62142 Alpha occ. eigenvalues -- -0.60215 -0.49945 -0.46912 -0.46831 -0.44706 Alpha occ. eigenvalues -- -0.38863 -0.36815 -0.28184 -0.26711 -0.23014 Alpha virt. eigenvalues -- -0.16234 -0.03393 -0.01992 0.04978 0.06366 Alpha virt. eigenvalues -- 0.09057 0.09789 0.13062 0.14353 0.15077 Alpha virt. eigenvalues -- 0.19795 0.20638 0.20823 0.22288 0.22362 Alpha virt. eigenvalues -- 0.23546 0.24800 0.25095 0.27741 0.28688 Alpha virt. eigenvalues -- 0.30703 0.31656 0.32608 0.32961 0.34330 Alpha virt. eigenvalues -- 0.38397 0.39822 0.39957 0.41070 0.41965 Alpha virt. eigenvalues -- 0.44026 0.45774 0.45917 0.47084 0.48045 Alpha virt. eigenvalues -- 0.49184 0.50408 0.51109 0.63049 0.63131 Alpha virt. eigenvalues -- 0.63797 0.66639 0.70360 0.72599 0.73959 Alpha virt. eigenvalues -- 0.75387 0.76549 0.83100 0.84586 0.85006 Alpha virt. eigenvalues -- 0.87826 0.98967 0.99131 0.99920 1.01086 Alpha virt. eigenvalues -- 1.03529 1.07069 1.09713 1.11237 1.16675 Alpha virt. eigenvalues -- 1.17350 1.18914 1.21375 1.22148 1.22334 Alpha virt. eigenvalues -- 1.26316 1.28954 1.29161 1.37149 1.38229 Alpha virt. eigenvalues -- 1.38497 1.43376 1.44197 1.45618 1.47823 Alpha virt. eigenvalues -- 1.50723 1.51510 1.57757 1.59094 1.64330 Alpha virt. eigenvalues -- 1.64635 1.68732 1.69750 1.71495 1.73584 Alpha virt. eigenvalues -- 1.76979 1.79991 1.82065 1.86837 1.97918 Alpha virt. eigenvalues -- 1.99478 2.06704 2.10242 2.14166 2.14536 Alpha virt. eigenvalues -- 2.15410 2.17253 2.23193 2.27601 2.29648 Alpha virt. eigenvalues -- 2.35474 2.46183 2.48789 2.50427 2.53652 Alpha virt. eigenvalues -- 2.55257 2.55614 2.56717 2.60092 2.62628 Alpha virt. eigenvalues -- 2.63347 2.64808 2.65765 2.72412 2.72686 Alpha virt. eigenvalues -- 2.72731 2.73329 2.76310 2.77048 2.79430 Alpha virt. eigenvalues -- 2.79648 2.80052 2.82298 2.89224 2.95257 Alpha virt. eigenvalues -- 3.00014 3.04341 3.04593 3.08218 3.08377 Alpha virt. eigenvalues -- 3.09825 3.09948 3.10420 3.14731 3.18464 Alpha virt. eigenvalues -- 3.18819 3.22486 3.22602 3.28806 3.32401 Alpha virt. eigenvalues -- 3.32721 3.33202 3.34064 3.35036 3.38426 Alpha virt. eigenvalues -- 3.42769 3.45210 3.46754 3.47475 3.49121 Alpha virt. eigenvalues -- 3.50318 3.62408 3.66997 3.68816 3.73221 Alpha virt. eigenvalues -- 3.77521 3.94955 3.95397 3.95898 3.99427 Alpha virt. eigenvalues -- 4.02604 4.13241 4.16964 4.17924 4.19004 Alpha virt. eigenvalues -- 4.19259 4.21155 4.22572 4.25863 4.27681 Alpha virt. eigenvalues -- 4.43962 4.57942 4.59932 4.60097 4.60104 Alpha virt. eigenvalues -- 4.75404 4.80511 4.84121 4.85358 5.07106 Alpha virt. eigenvalues -- 5.10482 5.24598 5.24711 5.39821 21.70956 Alpha virt. eigenvalues -- 22.32718 22.34742 22.40843 22.52664 22.83081 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.000460 0.622772 -0.044407 -0.120659 -0.044395 0.623320 2 C 0.622772 4.870824 0.442234 -0.044350 -0.023243 -0.086909 3 C -0.044407 0.442234 4.870923 0.622664 -0.086874 -0.023241 4 C -0.120659 -0.044350 0.622664 5.000559 0.623337 -0.044395 5 C -0.044395 -0.023243 -0.086874 0.623337 4.871000 0.441566 6 C 0.623320 -0.086909 -0.023241 -0.044395 0.441566 4.871024 7 H -0.026872 0.397370 -0.037522 0.003284 -0.000558 0.006971 8 H 0.003289 -0.037530 0.397396 -0.026876 0.006969 -0.000559 9 H 0.003263 -0.000555 0.006960 -0.026807 0.397342 -0.037528 10 H -0.026827 0.006964 -0.000556 0.003265 -0.037524 0.397379 7 8 9 10 1 C -0.026872 0.003289 0.003263 -0.026827 2 C 0.397370 -0.037530 -0.000555 0.006964 3 C -0.037522 0.397396 0.006960 -0.000556 4 C 0.003284 -0.026876 -0.026807 0.003265 5 C -0.000558 0.006969 0.397342 -0.037524 6 C 0.006971 -0.000559 -0.037528 0.397379 7 H 0.523019 -0.007948 0.000045 -0.000366 8 H -0.007948 0.523003 -0.000366 0.000045 9 H 0.000045 -0.000366 0.522982 -0.007944 10 H -0.000366 0.000045 -0.007944 0.522960 Mulliken charges: 1 1 C 0.010057 2 C -0.147576 3 C -0.147576 4 C 0.009978 5 C -0.147620 6 C -0.147629 7 H 0.142577 8 H 0.142577 9 H 0.142609 10 H 0.142604 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010057 2 C -0.005000 3 C -0.004999 4 C 0.009978 5 C -0.005012 6 C -0.005025 Electronic spatial extent (au): = 542.0914 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0007 Y= -0.0005 Z= 0.0007 Tot= 0.0011 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.7051 YY= -35.5312 ZZ= -38.5396 XY= -5.0465 XZ= 0.0068 YZ= -0.0038 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8869 YY= -0.9392 ZZ= -3.9477 XY= -5.0465 XZ= 0.0068 YZ= -0.0038 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 30.5393 YYY= -93.1530 ZZZ= 0.0672 XYY= 3.3548 XXY= -22.4944 XXZ= 0.0181 XZZ= 13.2088 YZZ= -33.6791 YYZ= 0.0135 XYZ= 0.0105 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -267.8731 YYYY= -433.3580 ZZZZ= -46.6484 XXXY= 24.0317 XXXZ= -0.0297 YYYX= 0.7864 YYYZ= 0.0913 ZZZX= -0.0613 ZZZY= 0.1405 XXYY= -114.2488 XXZZ= -66.0701 YYZZ= -87.8963 XXYZ= 0.0295 YYXZ= 0.0186 ZZXY= 14.2092 N-N= 1.845933689343D+02 E-N=-9.041666091248D+02 KE= 2.294562565643D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Nov 9 17:04:04 2017, MaxMem= 5637144576 cpu: 2.7 elap: 0.3 (Enter /usr/software/gaussian16/g16.revA03_legacy/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= 3385 LenP2D= 8895. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Thu Nov 9 17:04:04 2017, MaxMem= 5637144576 cpu: 4.2 elap: 0.4 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Nov 9 17:04:04 2017, MaxMem= 5637144576 cpu: 0.3 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_legacy/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 Thu Nov 9 17:04:24 2017, MaxMem= 5637144576 cpu: 235.6 elap: 19.7 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l716.exe) Dipole =-2.76826828D-04-1.81244054D-04 2.58760308D-04 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.027809547 0.048035975 -0.000036486 2 6 -0.055752659 -0.052043314 0.000103404 3 6 0.017111568 0.074429300 -0.000090091 4 6 -0.027596941 -0.048231324 0.000027518 5 6 0.055558246 0.051962301 0.000013815 6 6 -0.017148570 -0.074105086 0.000011327 7 1 0.001505107 0.012201226 -0.000030027 8 1 -0.009843917 -0.007383615 0.000000368 9 1 -0.001436569 -0.012248942 0.000011224 10 1 0.009794188 0.007383479 -0.000011054 ------------------------------------------------------------------- Cartesian Forces: Max 0.074429300 RMS 0.031620471 Leave Link 716 at Thu Nov 9 17:04:24 2017, MaxMem= 5637144576 cpu: 0.5 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037495219 RMS 0.015144957 Search for a local minimum. Step number 1 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .15145D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02153 0.02154 0.02155 0.02155 0.02155 Eigenvalues --- 0.02157 0.02157 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22739 0.23714 0.33709 Eigenvalues --- 0.33718 0.33720 0.33726 0.42121 0.43367 Eigenvalues --- 0.46412 0.46453 0.46466 0.46497 RFO step: Lambda=-2.16085185D-02 EMin= 2.15259214D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02467979 RMS(Int)= 0.00063061 Iteration 2 RMS(Cart)= 0.00102160 RMS(Int)= 0.00000797 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000797 ITry= 1 IFail=0 DXMaxC= 5.09D-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 2.63647 -0.03733 0.00000 -0.07681 -0.07681 2.55966 R2 2.63584 -0.03725 0.00000 -0.07657 -0.07657 2.55928 R3 2.63562 0.03386 0.00000 0.06957 0.06957 2.70519 R4 2.07805 -0.00982 0.00000 -0.02736 -0.02736 2.05069 R5 2.63697 -0.03750 0.00000 -0.07724 -0.07724 2.55974 R6 2.07809 -0.00984 0.00000 -0.02744 -0.02744 2.05066 R7 2.63584 -0.03725 0.00000 -0.07658 -0.07658 2.55926 R8 2.63643 0.03373 0.00000 0.06940 0.06940 2.70583 R9 2.07825 -0.00989 0.00000 -0.02757 -0.02757 2.05068 R10 2.07795 -0.00979 0.00000 -0.02729 -0.02729 2.05066 A1 2.09437 0.01144 0.00000 0.04422 0.04422 2.13859 A2 2.09455 -0.00574 0.00000 -0.02215 -0.02215 2.07239 A3 2.09406 0.01056 0.00000 0.05342 0.05342 2.14748 A4 2.09458 -0.00482 0.00000 -0.03127 -0.03127 2.06331 A5 2.09429 -0.00570 0.00000 -0.02203 -0.02203 2.07227 A6 2.09462 -0.00482 0.00000 -0.03123 -0.03123 2.06339 A7 2.09427 0.01052 0.00000 0.05325 0.05325 2.14753 A8 2.09429 0.01146 0.00000 0.04427 0.04427 2.13856 A9 2.09448 -0.00572 0.00000 -0.02212 -0.02212 2.07236 A10 2.09459 0.01052 0.00000 0.05323 0.05323 2.14783 A11 2.09411 -0.00480 0.00000 -0.03112 -0.03112 2.06300 A12 2.09440 -0.00574 0.00000 -0.02219 -0.02219 2.07220 A13 2.09453 0.01054 0.00000 0.05335 0.05335 2.14788 A14 2.09426 -0.00480 0.00000 -0.03115 -0.03115 2.06310 D1 0.00056 -0.00002 0.00000 -0.00049 -0.00049 0.00007 D2 3.14078 0.00000 0.00000 0.00028 0.00030 3.14108 D3 0.00026 -0.00002 0.00000 -0.00030 -0.00029 -0.00003 D4 3.14140 -0.00001 0.00000 -0.00001 0.00001 3.14141 D5 -0.00099 0.00004 0.00000 0.00086 0.00086 -0.00014 D6 3.14093 0.00002 0.00000 0.00039 0.00039 3.14132 D7 -3.14120 -0.00000 0.00000 0.00002 0.00003 -3.14117 D8 0.00072 -0.00002 0.00000 -0.00045 -0.00043 0.00028 D9 0.00060 -0.00002 0.00000 -0.00044 -0.00043 0.00016 D10 -3.14132 -0.00000 0.00000 0.00002 0.00004 -3.14128 D11 0.00023 -0.00002 0.00000 -0.00035 -0.00035 -0.00012 D12 -3.14158 0.00000 0.00000 0.00011 0.00013 -3.14146 D13 -0.00066 0.00003 0.00000 0.00071 0.00071 0.00005 D14 3.14138 0.00001 0.00000 0.00040 0.00040 -3.14140 D15 3.14116 0.00001 0.00000 0.00024 0.00024 3.14140 D16 0.00001 -0.00001 0.00000 -0.00007 -0.00006 -0.00005 Item Value Threshold Converged? Maximum Force 0.037495 0.000450 NO RMS Force 0.015145 0.000300 NO Maximum Displacement 0.050943 0.001800 NO RMS Displacement 0.025122 0.001200 NO Predicted change in Energy=-1.142430D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Nov 9 17:04:24 2017, MaxMem= 5637144576 cpu: 0.3 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.026336 -0.309943 0.000037 2 6 0 0.327849 -0.339864 0.000331 3 6 0 1.043724 0.899809 -0.000219 4 6 0 0.340761 2.057679 -0.001176 5 6 0 -1.013210 2.087637 -0.001444 6 6 0 -1.729250 0.847671 -0.000839 7 1 0 0.899298 -1.262391 0.001498 8 1 0 2.128360 0.866073 0.000285 9 1 0 -1.584951 3.009978 -0.002330 10 1 0 -2.813879 0.881719 -0.001246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354515 0.000000 3 C 2.397634 1.431526 0.000000 4 C 2.733969 2.397578 1.354555 0.000000 5 C 2.397616 2.773301 2.375271 1.354303 0.000000 6 C 1.354312 2.375268 2.773464 2.397720 1.431861 7 H 2.148307 1.085178 2.167019 3.366724 3.857509 8 H 3.366766 2.167054 1.085160 2.148357 3.370709 9 H 3.366591 3.857493 3.370868 2.148311 1.085174 10 H 2.148342 3.370864 3.857646 3.366695 2.167174 6 7 8 9 10 6 C 0.000000 7 H 3.370702 0.000000 8 H 3.857654 2.457835 0.000000 9 H 2.167117 4.942129 4.287775 0.000000 10 H 1.085164 4.287762 4.942264 2.457591 0.000000 Symmetry turned off by external request. Stoichiometry C6H4 Rotational constants (GHZ): 6.6909174 5.8607110 3.1241790 Leave Link 202 at Thu Nov 9 17:04:24 2017, MaxMem= 5637144576 cpu: 0.1 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_legacy/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 186.6018893441 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 Thu Nov 9 17:04:24 2017, MaxMem= 5637144576 cpu: 1.0 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_legacy/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= 3385 LenP2D= 8921. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 210 RedAO= T EigKep= 3.06D-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= 239 239 239 239 239 MxSgAt= 10 MxSgA2= 10. Leave Link 302 at Thu Nov 9 17:04:25 2017, MaxMem= 5637144576 cpu: 4.2 elap: 0.4 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 9 17:04:25 2017, MaxMem= 5637144576 cpu: 0.5 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l401.exe) Initial guess from the checkpoint file: "ropt.chk" B after Tr= -0.000029 -0.000036 0.000090 Rot= 1.000000 0.000010 -0.000001 0.000003 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= -230.967132267034 Leave Link 401 at Thu Nov 9 17:04:26 2017, MaxMem= 5637144576 cpu: 10.7 elap: 0.9 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l502.exe) Keep R1 ints in memory in canonical form, NReq=258278848. 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= 5637144576 LenX= 5391591744 LenY= 5391533703 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= -230.928063371654 DIIS: error= 5.56D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -230.928063371654 IErMin= 1 ErrMin= 5.56D-03 ErrMax= 5.56D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-03 BMatP= 4.05D-03 IDIUse=3 WtCom= 9.44D-01 WtEn= 5.56D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.717 Goal= None Shift= 0.000 GapD= 0.717 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.87D-04 MaxDP=1.28D-02 OVMax= 2.74D-02 Cycle 2 Pass 0 IDiag 1: E= -230.931632886430 Delta-E= -0.003569514775 Rises=F Damp=F DIIS: error= 2.99D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -230.931632886430 IErMin= 2 ErrMin= 2.99D-03 ErrMax= 2.99D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.58D-04 BMatP= 4.05D-03 IDIUse=3 WtCom= 9.70D-01 WtEn= 2.99D-02 Coeff-Com: 0.214D+00 0.786D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.207D+00 0.793D+00 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=3.32D-04 MaxDP=6.08D-03 DE=-3.57D-03 OVMax= 1.48D-02 Cycle 3 Pass 0 IDiag 1: E= -230.931679467132 Delta-E= -0.000046580703 Rises=F Damp=F DIIS: error= 3.10D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -230.931679467132 IErMin= 2 ErrMin= 2.99D-03 ErrMax= 3.10D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.70D-04 BMatP= 7.58D-04 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.10D-02 Coeff-Com: 0.613D-02 0.483D+00 0.511D+00 Coeff-En: 0.000D+00 0.485D+00 0.515D+00 Coeff: 0.594D-02 0.483D+00 0.511D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=1.35D-04 MaxDP=2.42D-03 DE=-4.66D-05 OVMax= 8.95D-03 Cycle 4 Pass 0 IDiag 1: E= -230.932334305940 Delta-E= -0.000654838808 Rises=F Damp=F DIIS: error= 4.38D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -230.932334305940 IErMin= 4 ErrMin= 4.38D-04 ErrMax= 4.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-05 BMatP= 6.70D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.38D-03 Coeff-Com: -0.561D-02 0.189D+00 0.254D+00 0.563D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.559D-02 0.188D+00 0.253D+00 0.565D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=3.43D-05 MaxDP=8.66D-04 DE=-6.55D-04 OVMax= 6.54D-03 Cycle 5 Pass 0 IDiag 1: E= -230.932306901129 Delta-E= 0.000027404811 Rises=F Damp=F DIIS: error= 1.18D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -230.932334305940 IErMin= 4 ErrMin= 4.38D-04 ErrMax= 1.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-05 BMatP= 2.04D-05 IDIUse=3 WtCom= 2.25D-01 WtEn= 7.75D-01 Coeff-Com: -0.548D-02 0.131D+00 0.189D+00 0.507D+00 0.179D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.671D+00 0.329D+00 Coeff: -0.123D-02 0.295D-01 0.425D-01 0.634D+00 0.295D+00 Gap= 0.079 Goal= None Shift= 0.000 RMSDP=4.25D-05 MaxDP=1.41D-03 DE= 2.74D-05 OVMax= 1.00D-02 Cycle 6 Pass 0 IDiag 1: E= -230.932301248078 Delta-E= 0.000005653051 Rises=F Damp=F DIIS: error= 1.13D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 4 EnMin= -230.932334305940 IErMin= 4 ErrMin= 4.38D-04 ErrMax= 1.13D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.72D-05 BMatP= 2.04D-05 IDIUse=3 WtCom= 2.30D-01 WtEn= 7.70D-01 EnCoef did 6 forward-backward iterations Coeff-Com: -0.282D-02 0.320D-01 0.451D-01 0.333D+00 0.333D+00 0.259D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.310D+00 0.388D+00 0.302D+00 Coeff: -0.647D-03 0.735D-02 0.104D-01 0.315D+00 0.375D+00 0.292D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=2.06D-05 MaxDP=6.71D-04 DE= 5.65D-06 OVMax= 4.42D-03 Cycle 7 Pass 0 IDiag 1: E= -230.932354699499 Delta-E= -0.000053451422 Rises=F Damp=F DIIS: error= 1.09D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -230.932354699499 IErMin= 7 ErrMin= 1.09D-04 ErrMax= 1.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-07 BMatP= 2.04D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-03 Coeff-Com: -0.183D-03-0.238D-02-0.570D-02 0.489D-01 0.128D+00 0.434D-01 Coeff-Com: 0.788D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.251D-01 0.000D+00 Coeff-En: 0.975D+00 Coeff: -0.182D-03-0.238D-02-0.569D-02 0.489D-01 0.128D+00 0.433D-01 Coeff: 0.788D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=2.31D-06 MaxDP=7.06D-05 DE=-5.35D-05 OVMax= 4.77D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -230.932350919114 Delta-E= 0.000003780385 Rises=F Damp=F DIIS: error= 1.02D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -230.932350919114 IErMin= 1 ErrMin= 1.02D-05 ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.55D-09 BMatP= 6.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=2.31D-06 MaxDP=7.06D-05 DE= 3.78D-06 OVMax= 5.11D-05 Cycle 9 Pass 1 IDiag 1: E= -230.932350918426 Delta-E= 0.000000000688 Rises=F Damp=F DIIS: error= 1.17D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -230.932350919114 IErMin= 1 ErrMin= 1.02D-05 ErrMax= 1.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.03D-09 BMatP= 6.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.513D+00 0.487D+00 Coeff: 0.513D+00 0.487D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=5.63D-07 MaxDP=1.15D-05 DE= 6.88D-10 OVMax= 8.99D-05 Cycle 10 Pass 1 IDiag 1: E= -230.932350915627 Delta-E= 0.000000002799 Rises=F Damp=F DIIS: error= 1.54D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -230.932350919114 IErMin= 1 ErrMin= 1.02D-05 ErrMax= 1.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.18D-09 BMatP= 6.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.188D+00 0.468D+00 0.344D+00 Coeff: 0.188D+00 0.468D+00 0.344D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=6.98D-07 MaxDP=2.13D-05 DE= 2.80D-09 OVMax= 1.68D-04 Cycle 11 Pass 1 IDiag 1: E= -230.932350906860 Delta-E= 0.000000008766 Rises=F Damp=F DIIS: error= 2.34D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 1 EnMin= -230.932350919114 IErMin= 1 ErrMin= 1.02D-05 ErrMax= 2.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-08 BMatP= 6.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-01 0.356D+00 0.444D+00 0.218D+00 Coeff: -0.178D-01 0.356D+00 0.444D+00 0.218D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=4.33D-07 MaxDP=1.31D-05 DE= 8.77D-09 OVMax= 1.02D-04 Cycle 12 Pass 1 IDiag 1: E= -230.932350926459 Delta-E= -0.000000019599 Rises=F Damp=F DIIS: error= 2.89D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -230.932350926459 IErMin= 5 ErrMin= 2.89D-07 ErrMax= 2.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-11 BMatP= 6.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-01 0.152D+00 0.194D+00 0.982D-01 0.567D+00 Coeff: -0.111D-01 0.152D+00 0.194D+00 0.982D-01 0.567D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=2.66D-08 MaxDP=4.47D-07 DE=-1.96D-08 OVMax= 1.14D-06 Cycle 13 Pass 1 IDiag 1: E= -230.932350926472 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 1.23D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -230.932350926472 IErMin= 6 ErrMin= 1.23D-07 ErrMax= 1.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-12 BMatP= 1.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.490D-02 0.543D-01 0.700D-01 0.360D-01 0.295D+00 0.550D+00 Coeff: -0.490D-02 0.543D-01 0.700D-01 0.360D-01 0.295D+00 0.550D+00 Gap= 0.080 Goal= None Shift= 0.000 RMSDP=8.36D-09 MaxDP=1.69D-07 DE=-1.26D-11 OVMax= 3.72D-07 SCF Done: E(RB3LYP) = -230.932350926 A.U. after 13 cycles NFock= 13 Conv=0.84D-08 -V/T= 2.0051 KE= 2.297620337768D+02 PE=-9.084735597149D+02 EE= 2.611772856676D+02 Leave Link 502 at Thu Nov 9 17:04:52 2017, MaxMem= 5637144576 cpu: 193.6 elap: 26.6 (Enter /usr/software/gaussian16/g16.revA03_legacy/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= 3385 LenP2D= 8921. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Thu Nov 9 17:04:53 2017, MaxMem= 5637144576 cpu: 4.3 elap: 0.4 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Nov 9 17:04:53 2017, MaxMem= 5637144576 cpu: 0.3 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_legacy/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 Thu Nov 9 17:05:12 2017, MaxMem= 5637144576 cpu: 236.5 elap: 19.8 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l716.exe) Dipole =-1.53730424D-04-1.56890988D-05 1.26350225D-04 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010479777 0.018024984 -0.000012063 2 6 -0.019809550 -0.026198893 0.000032517 3 6 0.012743015 0.030278862 -0.000025915 4 6 -0.010352796 -0.018114378 0.000016188 5 6 0.019672324 0.026118375 -0.000017709 6 6 -0.012753438 -0.030101763 0.000017069 7 1 0.003986548 0.004149637 -0.000012193 8 1 -0.001593392 -0.005529294 0.000004639 9 1 -0.003973014 -0.004144062 0.000001949 10 1 0.001600526 0.005516532 -0.000004483 ------------------------------------------------------------------- Cartesian Forces: Max 0.030278862 RMS 0.013289277 Leave Link 716 at Thu Nov 9 17:05:13 2017, MaxMem= 5637144576 cpu: 0.4 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_legacy/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 0.016555797 RMS 0.005629890 Search for a local minimum. Step number 2 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .56299D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.49D-02 DEPred=-1.14D-02 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-01 DXNew= 5.0454D-01 7.1868D-01 Trust test= 1.30D+00 RLast= 2.40D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02153 0.02154 0.02155 0.02155 0.02155 Eigenvalues --- 0.02157 0.02157 0.12416 0.16000 0.16000 Eigenvalues --- 0.16000 0.21585 0.22000 0.22791 0.33711 Eigenvalues --- 0.33719 0.33724 0.34088 0.39864 0.42091 Eigenvalues --- 0.43248 0.46443 0.46462 0.50984 RFO step: Lambda=-2.50408822D-03 EMin= 2.15254744D-02 Quartic linear search produced a step of 0.53581. Iteration 1 RMS(Cart)= 0.02364491 RMS(Int)= 0.00063316 Iteration 2 RMS(Cart)= 0.00095233 RMS(Int)= 0.00000250 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000250 ITry= 1 IFail=0 DXMaxC= 5.86D-02 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55966 -0.00738 -0.04115 0.01146 -0.02970 2.52996 R2 2.55928 -0.00730 -0.04102 0.01163 -0.02940 2.52988 R3 2.70519 0.01656 0.03728 0.02197 0.05924 2.76443 R4 2.05069 -0.00143 -0.01466 0.00672 -0.00794 2.04275 R5 2.55974 -0.00740 -0.04138 0.01157 -0.02982 2.52992 R6 2.05066 -0.00142 -0.01470 0.00679 -0.00791 2.04274 R7 2.55926 -0.00730 -0.04103 0.01163 -0.02940 2.52986 R8 2.70583 0.01647 0.03718 0.02183 0.05902 2.76484 R9 2.05068 -0.00143 -0.01477 0.00681 -0.00796 2.04272 R10 2.05066 -0.00143 -0.01462 0.00669 -0.00793 2.04273 A1 2.13859 0.00824 0.02370 0.03031 0.05401 2.19260 A2 2.07239 -0.00413 -0.01187 -0.01520 -0.02707 2.04533 A3 2.14748 0.00778 0.02862 0.03837 0.06699 2.21447 A4 2.06331 -0.00365 -0.01675 -0.02317 -0.03992 2.02339 A5 2.07227 -0.00411 -0.01180 -0.01513 -0.02693 2.04533 A6 2.06339 -0.00366 -0.01673 -0.02327 -0.04000 2.02339 A7 2.14753 0.00777 0.02853 0.03840 0.06694 2.21446 A8 2.13856 0.00824 0.02372 0.03033 0.05405 2.19260 A9 2.07236 -0.00413 -0.01185 -0.01524 -0.02709 2.04527 A10 2.14783 0.00777 0.02852 0.03835 0.06687 2.21470 A11 2.06300 -0.00364 -0.01667 -0.02310 -0.03978 2.02322 A12 2.07220 -0.00411 -0.01189 -0.01508 -0.02696 2.04524 A13 2.14788 0.00776 0.02858 0.03825 0.06683 2.21471 A14 2.06310 -0.00365 -0.01669 -0.02318 -0.03987 2.02323 D1 0.00007 -0.00000 -0.00026 0.00048 0.00021 0.00029 D2 3.14108 0.00000 0.00016 -0.00005 0.00012 3.14120 D3 -0.00003 -0.00000 -0.00015 0.00038 0.00024 0.00021 D4 3.14141 -0.00000 0.00000 -0.00009 -0.00009 3.14132 D5 -0.00014 0.00000 0.00046 -0.00083 -0.00037 -0.00051 D6 3.14132 0.00000 0.00021 -0.00039 -0.00018 3.14114 D7 -3.14117 -0.00001 0.00002 -0.00034 -0.00032 -3.14149 D8 0.00028 -0.00001 -0.00023 0.00010 -0.00013 0.00015 D9 0.00016 -0.00000 -0.00023 0.00030 0.00007 0.00024 D10 -3.14128 -0.00000 0.00002 -0.00015 -0.00013 -3.14141 D11 -0.00012 0.00000 -0.00019 0.00056 0.00038 0.00026 D12 -3.14146 0.00000 0.00007 -0.00006 0.00000 -3.14146 D13 0.00005 -0.00000 0.00038 -0.00091 -0.00053 -0.00048 D14 -3.14140 0.00000 0.00022 -0.00046 -0.00025 3.14154 D15 3.14140 0.00000 0.00013 -0.00031 -0.00018 3.14122 D16 -0.00005 0.00000 -0.00003 0.00014 0.00010 0.00005 Item Value Threshold Converged? Maximum Force 0.016556 0.000450 NO RMS Force 0.005630 0.000300 NO Maximum Displacement 0.058611 0.001800 NO RMS Displacement 0.023282 0.001200 NO Predicted change in Energy=-3.681032D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Nov 9 17:05:13 2017, MaxMem= 5637144576 cpu: 0.2 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.014383 -0.289359 0.000076 2 6 0 0.322803 -0.355073 0.000248 3 6 0 1.054285 0.911787 -0.000069 4 6 0 0.328884 2.037003 -0.001113 5 6 0 -1.008243 2.102819 -0.001632 6 6 0 -1.739859 0.835786 -0.000672 7 1 0 0.928312 -1.250543 0.001189 8 1 0 2.132532 0.835057 0.000522 9 1 0 -1.613880 2.998187 -0.002591 10 1 0 -2.818087 0.912705 -0.001060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338799 0.000000 3 C 2.392099 1.462874 0.000000 4 C 2.686322 2.392084 1.338775 0.000000 5 C 2.392187 2.795160 2.381719 1.338746 0.000000 6 C 1.338756 2.381748 2.795178 2.392200 1.463092 7 H 2.167473 1.080975 2.165996 3.341747 3.872375 8 H 3.341764 2.165994 1.080974 2.167446 3.386989 9 H 3.341761 3.872351 3.387060 2.167535 1.080963 10 H 2.167558 3.387101 3.872372 3.341777 2.166081 6 7 8 9 10 6 C 0.000000 7 H 3.387021 0.000000 8 H 3.872392 2.408293 0.000000 9 H 2.166069 4.951208 4.326054 0.000000 10 H 1.080968 4.326101 4.951228 2.408185 0.000000 Symmetry turned off by external request. Stoichiometry C6H4 Rotational constants (GHZ): 6.7539844 5.8134161 3.1242517 Leave Link 202 at Thu Nov 9 17:05:13 2017, MaxMem= 5637144576 cpu: 0.1 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_legacy/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 186.7362369733 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 Thu Nov 9 17:05:13 2017, MaxMem= 5637144576 cpu: 1.0 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_legacy/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= 3383 LenP2D= 8925. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 210 RedAO= T EigKep= 2.65D-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= 239 239 239 239 239 MxSgAt= 10 MxSgA2= 10. Leave Link 302 at Thu Nov 9 17:05:13 2017, MaxMem= 5637144576 cpu: 4.2 elap: 0.4 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 9 17:05:13 2017, MaxMem= 5637144576 cpu: 0.5 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l401.exe) Initial guess from the checkpoint file: "ropt.chk" B after Tr= -0.000011 -0.000006 0.000056 Rot= 1.000000 0.000006 0.000002 -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= -230.973732737287 Leave Link 401 at Thu Nov 9 17:05:14 2017, MaxMem= 5637144576 cpu: 10.7 elap: 0.9 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l502.exe) Keep R1 ints in memory in canonical form, NReq=258278848. 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= 5637144576 LenX= 5391591744 LenY= 5391533703 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= -230.933952343381 DIIS: error= 3.66D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -230.933952343381 IErMin= 1 ErrMin= 3.66D-03 ErrMax= 3.66D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-03 BMatP= 2.20D-03 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.66D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.723 Goal= None Shift= 0.000 GapD= 0.723 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.12D-04 MaxDP=7.54D-03 OVMax= 2.05D-02 Cycle 2 Pass 0 IDiag 1: E= -230.935959197341 Delta-E= -0.002006853960 Rises=F Damp=F DIIS: error= 1.87D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -230.935959197341 IErMin= 2 ErrMin= 1.87D-03 ErrMax= 1.87D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-04 BMatP= 2.20D-03 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.87D-02 Coeff-Com: 0.143D+00 0.857D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.140D+00 0.860D+00 Gap= 0.085 Goal= None Shift= 0.000 RMSDP=1.59D-04 MaxDP=3.08D-03 DE=-2.01D-03 OVMax= 1.02D-02 Cycle 3 Pass 0 IDiag 1: E= -230.935824896259 Delta-E= 0.000134301082 Rises=F Damp=F DIIS: error= 2.36D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -230.935959197341 IErMin= 2 ErrMin= 1.87D-03 ErrMax= 2.36D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-04 BMatP= 2.82D-04 IDIUse=3 WtCom= 1.71D-01 WtEn= 8.29D-01 Coeff-Com: -0.149D-01 0.553D+00 0.462D+00 Coeff-En: 0.000D+00 0.585D+00 0.415D+00 Coeff: -0.254D-02 0.579D+00 0.423D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=6.88D-05 MaxDP=1.52D-03 DE= 1.34D-04 OVMax= 6.10D-03 Cycle 4 Pass 0 IDiag 1: E= -230.936226071719 Delta-E= -0.000401175460 Rises=F Damp=F DIIS: error= 1.33D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -230.936226071719 IErMin= 4 ErrMin= 1.33D-04 ErrMax= 1.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-06 BMatP= 2.82D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03 Coeff-Com: -0.683D-02 0.140D+00 0.808D-01 0.786D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.682D-02 0.140D+00 0.807D-01 0.786D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.28D-05 MaxDP=2.58D-04 DE=-4.01D-04 OVMax= 7.92D-04 Cycle 5 Pass 0 IDiag 1: E= -230.936227091903 Delta-E= -0.000001020184 Rises=F Damp=F DIIS: error= 1.17D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -230.936227091903 IErMin= 5 ErrMin= 1.17D-04 ErrMax= 1.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.79D-07 BMatP= 1.72D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 Coeff-Com: -0.323D-02 0.516D-01 0.227D-01 0.485D+00 0.444D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.270D+00 0.730D+00 Coeff: -0.323D-02 0.515D-01 0.227D-01 0.485D+00 0.444D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=7.96D-06 MaxDP=2.37D-04 DE=-1.02D-06 OVMax= 1.72D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -230.936222573311 Delta-E= 0.000004518592 Rises=F Damp=F DIIS: error= 2.74D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -230.936222573311 IErMin= 1 ErrMin= 2.74D-04 ErrMax= 2.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-06 BMatP= 2.23D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.74D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=7.96D-06 MaxDP=2.37D-04 DE= 4.52D-06 OVMax= 9.23D-03 Cycle 7 Pass 1 IDiag 1: E= -230.936106960273 Delta-E= 0.000115613038 Rises=F Damp=F DIIS: error= 1.82D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -230.936222573311 IErMin= 1 ErrMin= 2.74D-04 ErrMax= 1.82D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.82D-05 BMatP= 2.23D-06 IDIUse=3 WtCom= 1.90D-01 WtEn= 8.10D-01 Coeff-Com: 0.869D+00 0.131D+00 Coeff-En: 0.925D+00 0.752D-01 Coeff: 0.914D+00 0.857D-01 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=2.20D-05 MaxDP=6.83D-04 DE= 1.16D-04 OVMax= 5.27D-03 Cycle 8 Pass 1 IDiag 1: E= -230.936211291453 Delta-E= -0.000104331179 Rises=F Damp=F DIIS: error= 6.26D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -230.936222573311 IErMin= 1 ErrMin= 2.74D-04 ErrMax= 6.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-05 BMatP= 2.23D-06 IDIUse=3 WtCom= 2.86D-01 WtEn= 7.14D-01 Coeff-Com: 0.398D+00-0.224D+00 0.826D+00 Coeff-En: 0.725D+00 0.000D+00 0.275D+00 Coeff: 0.632D+00-0.639D-01 0.432D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=9.22D-06 MaxDP=2.89D-04 DE=-1.04D-04 OVMax= 2.21D-03 Cycle 9 Pass 1 IDiag 1: E= -230.936224704054 Delta-E= -0.000013412601 Rises=F Damp=F DIIS: error= 1.24D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -230.936224704054 IErMin= 4 ErrMin= 1.24D-04 ErrMax= 1.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-07 BMatP= 2.23D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.24D-03 Coeff-Com: 0.432D-01 0.102D+00-0.560D+00 0.141D+01 Coeff-En: 0.283D+00 0.000D+00 0.000D+00 0.717D+00 Coeff: 0.435D-01 0.102D+00-0.560D+00 0.141D+01 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=2.30D-06 MaxDP=7.33D-05 DE=-1.34D-05 OVMax= 5.49D-04 Cycle 10 Pass 1 IDiag 1: E= -230.936225256089 Delta-E= -0.000000552034 Rises=F Damp=F DIIS: error= 2.42D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -230.936225256089 IErMin= 5 ErrMin= 2.42D-06 ErrMax= 2.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-10 BMatP= 4.59D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.459D-02 0.882D-01-0.454D+00 0.985D+00 0.386D+00 Coeff: -0.459D-02 0.882D-01-0.454D+00 0.985D+00 0.386D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=7.32D-08 MaxDP=1.41D-06 DE=-5.52D-07 OVMax= 8.41D-06 Cycle 11 Pass 1 IDiag 1: E= -230.936225256405 Delta-E= -0.000000000316 Rises=F Damp=F DIIS: error= 4.08D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -230.936225256405 IErMin= 6 ErrMin= 4.08D-07 ErrMax= 4.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.11D-12 BMatP= 2.91D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.679D-02 0.224D-01-0.118D+00 0.252D+00 0.183D+00 0.667D+00 Coeff: -0.679D-02 0.224D-01-0.118D+00 0.252D+00 0.183D+00 0.667D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.47D-08 MaxDP=2.53D-07 DE=-3.16D-10 OVMax= 1.42D-06 Cycle 12 Pass 1 IDiag 1: E= -230.936225256414 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 1.13D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -230.936225256414 IErMin= 7 ErrMin= 1.13D-07 ErrMax= 1.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-12 BMatP= 9.11D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.315D-02 0.736D-02-0.405D-01 0.891D-01 0.828D-01 0.381D+00 Coeff-Com: 0.483D+00 Coeff: -0.315D-02 0.736D-02-0.405D-01 0.891D-01 0.828D-01 0.381D+00 Coeff: 0.483D+00 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=4.01D-09 MaxDP=9.10D-08 DE=-9.49D-12 OVMax= 4.57D-07 SCF Done: E(RB3LYP) = -230.936225256 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0049 KE= 2.298122105574D+02 PE=-9.087989249479D+02 EE= 2.613142521607D+02 Leave Link 502 at Thu Nov 9 17:05:40 2017, MaxMem= 5637144576 cpu: 196.2 elap: 26.0 (Enter /usr/software/gaussian16/g16.revA03_legacy/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= 3383 LenP2D= 8925. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Thu Nov 9 17:05:41 2017, MaxMem= 5637144576 cpu: 4.2 elap: 0.4 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Nov 9 17:05:41 2017, MaxMem= 5637144576 cpu: 0.3 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_legacy/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 Thu Nov 9 17:06:00 2017, MaxMem= 5637144576 cpu: 235.4 elap: 19.7 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l716.exe) Dipole =-4.86973113D-05 5.05783239D-05 5.73355436D-05 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001115403 -0.001905451 -0.000003232 2 6 -0.003925374 -0.006535723 0.000042925 3 6 0.003710735 0.006646272 -0.000031948 4 6 0.001088087 0.001933731 -0.000003663 5 6 0.003885747 0.006466479 0.000027303 6 6 -0.003648209 -0.006603702 -0.000025253 7 1 0.001127808 0.000706530 -0.000002795 8 1 -0.000046637 -0.001331725 -0.000002005 9 1 -0.001123592 -0.000697616 0.000001898 10 1 0.000046837 0.001321205 -0.000003230 ------------------------------------------------------------------- Cartesian Forces: Max 0.006646272 RMS 0.002867900 Leave Link 716 at Thu Nov 9 17:06:00 2017, MaxMem= 5637144576 cpu: 0.4 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_legacy/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 0.007544807 RMS 0.001893850 Search for a local minimum. Step number 3 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .18939D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.87D-03 DEPred=-3.68D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.09D-01 DXNew= 8.4853D-01 6.2767D-01 Trust test= 1.05D+00 RLast= 2.09D-01 DXMaxT set to 6.28D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02154 0.02155 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.11023 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22837 0.23732 0.33711 Eigenvalues --- 0.33719 0.33724 0.33990 0.36124 0.42221 Eigenvalues --- 0.43125 0.46443 0.46462 0.54299 RFO step: Lambda=-4.10667963D-04 EMin= 2.15248206D-02 Quartic linear search produced a step of 0.18328. Iteration 1 RMS(Cart)= 0.00871424 RMS(Int)= 0.00009516 Iteration 2 RMS(Cart)= 0.00009528 RMS(Int)= 0.00000422 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000422 ITry= 1 IFail=0 DXMaxC= 2.11D-02 DCOld= 1.00D+10 DXMaxT= 6.28D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52996 0.00094 -0.00544 0.00259 -0.00285 2.52711 R2 2.52988 0.00093 -0.00539 0.00255 -0.00284 2.52704 R3 2.76443 0.00754 0.01086 0.01622 0.02708 2.79151 R4 2.04275 0.00005 -0.00146 0.00006 -0.00140 2.04135 R5 2.52992 0.00096 -0.00547 0.00265 -0.00281 2.52710 R6 2.04274 0.00005 -0.00145 0.00006 -0.00139 2.04136 R7 2.52986 0.00094 -0.00539 0.00257 -0.00282 2.52704 R8 2.76484 0.00749 0.01082 0.01610 0.02692 2.79176 R9 2.04272 0.00005 -0.00146 0.00007 -0.00138 2.04134 R10 2.04273 0.00005 -0.00145 0.00006 -0.00139 2.04134 A1 2.19260 -0.00187 0.00990 -0.01241 -0.00251 2.19009 A2 2.04533 0.00093 -0.00496 0.00620 0.00123 2.04656 A3 2.21447 0.00089 0.01228 0.00365 0.01593 2.23040 A4 2.02339 -0.00182 -0.00732 -0.00985 -0.01716 2.00623 A5 2.04533 0.00093 -0.00494 0.00618 0.00125 2.04658 A6 2.02339 -0.00182 -0.00733 -0.00984 -0.01717 2.00622 A7 2.21446 0.00090 0.01227 0.00366 0.01593 2.23039 A8 2.19260 -0.00187 0.00991 -0.01242 -0.00251 2.19009 A9 2.04527 0.00094 -0.00497 0.00622 0.00125 2.04652 A10 2.21470 0.00088 0.01226 0.00359 0.01584 2.23054 A11 2.02322 -0.00182 -0.00729 -0.00980 -0.01709 2.00613 A12 2.04524 0.00095 -0.00494 0.00624 0.00130 2.04654 A13 2.21471 0.00088 0.01225 0.00356 0.01581 2.23052 A14 2.02323 -0.00182 -0.00731 -0.00980 -0.01711 2.00612 D1 0.00029 -0.00001 0.00004 -0.00066 -0.00062 -0.00033 D2 3.14120 0.00000 0.00002 0.00028 0.00031 3.14151 D3 0.00021 -0.00001 0.00004 -0.00048 -0.00044 -0.00023 D4 3.14132 0.00000 -0.00002 0.00018 0.00017 3.14149 D5 -0.00051 0.00002 -0.00007 0.00116 0.00109 0.00058 D6 3.14114 0.00001 -0.00003 0.00061 0.00058 -3.14147 D7 -3.14149 0.00001 -0.00006 0.00033 0.00027 -3.14122 D8 0.00015 -0.00001 -0.00002 -0.00023 -0.00024 -0.00009 D9 0.00024 -0.00001 0.00001 -0.00052 -0.00051 -0.00027 D10 -3.14141 0.00000 -0.00002 0.00010 0.00008 -3.14133 D11 0.00026 -0.00001 0.00007 -0.00062 -0.00055 -0.00029 D12 -3.14146 0.00000 0.00000 0.00014 0.00015 -3.14131 D13 -0.00048 0.00002 -0.00010 0.00113 0.00103 0.00055 D14 3.14154 0.00001 -0.00005 0.00054 0.00049 -3.14115 D15 3.14122 0.00001 -0.00003 0.00045 0.00042 -3.14155 D16 0.00005 -0.00000 0.00002 -0.00014 -0.00011 -0.00006 Item Value Threshold Converged? Maximum Force 0.007545 0.000450 NO RMS Force 0.001894 0.000300 NO Maximum Displacement 0.021141 0.001800 NO RMS Displacement 0.008705 0.001200 NO Predicted change in Energy=-2.868332D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Nov 9 17:06:01 2017, MaxMem= 5637144576 cpu: 0.2 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.018364 -0.296238 0.000086 2 6 0 0.317393 -0.360229 0.000664 3 6 0 1.056041 0.919039 -0.000374 4 6 0 0.332846 2.043905 -0.001118 5 6 0 -1.002872 2.107953 -0.001293 6 6 0 -1.741586 0.828570 -0.000990 7 1 0 0.937758 -1.244570 0.001605 8 1 0 2.132079 0.823870 0.000016 9 1 0 -1.623319 2.992228 -0.002125 10 1 0 -2.817609 0.923839 -0.001575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337289 0.000000 3 C 2.404174 1.477203 0.000000 4 C 2.702229 2.404185 1.337286 0.000000 5 C 2.404241 2.799112 2.377528 1.337253 0.000000 6 C 1.337252 2.377528 2.799089 2.404228 1.477335 7 H 2.173879 1.080237 2.166841 3.343650 3.873689 8 H 3.343641 2.166836 1.080239 2.173873 3.387741 9 H 3.343648 3.873673 3.387785 2.173914 1.080231 10 H 2.173907 3.387783 3.873653 3.343639 2.166886 6 7 8 9 10 6 C 0.000000 7 H 3.387743 0.000000 8 H 3.873668 2.388482 0.000000 9 H 2.166888 4.950716 4.336450 0.000000 10 H 1.080232 4.336449 4.950698 2.388423 0.000000 Symmetry turned off by external request. Stoichiometry C6H4 Rotational constants (GHZ): 6.6717155 5.8234371 3.1093911 Leave Link 202 at Thu Nov 9 17:06:01 2017, MaxMem= 5637144576 cpu: 0.1 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_legacy/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 186.3433124668 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 Thu Nov 9 17:06:01 2017, MaxMem= 5637144576 cpu: 1.0 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_legacy/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= 3383 LenP2D= 8925. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 210 RedAO= T EigKep= 2.70D-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= 239 239 239 239 239 MxSgAt= 10 MxSgA2= 10. Leave Link 302 at Thu Nov 9 17:06:01 2017, MaxMem= 5637144576 cpu: 4.2 elap: 0.4 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 9 17:06:01 2017, MaxMem= 5637144576 cpu: 0.5 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l401.exe) Initial guess from the checkpoint file: "ropt.chk" B after Tr= -0.000007 0.000009 0.000054 Rot= 1.000000 0.000005 0.000003 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= -230.972915909726 Leave Link 401 at Thu Nov 9 17:06:02 2017, MaxMem= 5637144576 cpu: 10.7 elap: 0.9 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l502.exe) Keep R1 ints in memory in canonical form, NReq=258278848. 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= 5637144576 LenX= 5391591744 LenY= 5391533703 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= -230.936327039409 DIIS: error= 1.01D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -230.936327039409 IErMin= 1 ErrMin= 1.01D-03 ErrMax= 1.01D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-04 BMatP= 1.69D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.01D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.727 Goal= None Shift= 0.000 GapD= 0.727 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.72D-04 MaxDP=3.52D-03 OVMax= 6.67D-03 Cycle 2 Pass 0 IDiag 1: E= -230.936491748615 Delta-E= -0.000164709206 Rises=F Damp=F DIIS: error= 6.27D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -230.936491748615 IErMin= 2 ErrMin= 6.27D-04 ErrMax= 6.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-05 BMatP= 1.69D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.27D-03 Coeff-Com: 0.239D+00 0.761D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.237D+00 0.763D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=3.58D-05 MaxDP=8.12D-04 DE=-1.65D-04 OVMax= 3.07D-03 Cycle 3 Pass 0 IDiag 1: E= -230.936491686390 Delta-E= 0.000000062225 Rises=F Damp=F DIIS: error= 6.57D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -230.936491748615 IErMin= 2 ErrMin= 6.27D-04 ErrMax= 6.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-05 BMatP= 4.12D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.57D-03 Coeff-Com: -0.155D-01 0.496D+00 0.519D+00 Coeff-En: 0.000D+00 0.500D+00 0.500D+00 Coeff: -0.154D-01 0.496D+00 0.519D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=1.93D-05 MaxDP=4.65D-04 DE= 6.22D-08 OVMax= 2.16D-03 Cycle 4 Pass 0 IDiag 1: E= -230.936529262605 Delta-E= -0.000037576215 Rises=F Damp=F DIIS: error= 4.47D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -230.936529262605 IErMin= 4 ErrMin= 4.47D-05 ErrMax= 4.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-07 BMatP= 3.89D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.905D-02 0.134D+00 0.177D+00 0.698D+00 Coeff: -0.905D-02 0.134D+00 0.177D+00 0.698D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=4.05D-06 MaxDP=1.18D-04 DE=-3.76D-05 OVMax= 6.55D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -230.936526635345 Delta-E= 0.000002627260 Rises=F Damp=F DIIS: error= 1.17D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -230.936526635345 IErMin= 1 ErrMin= 1.17D-04 ErrMax= 1.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-07 BMatP= 4.49D-07 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=4.05D-06 MaxDP=1.18D-04 DE= 2.63D-06 OVMax= 3.82D-03 Cycle 6 Pass 1 IDiag 1: E= -230.936506651233 Delta-E= 0.000019984112 Rises=F Damp=F DIIS: error= 7.51D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -230.936526635345 IErMin= 1 ErrMin= 1.17D-04 ErrMax= 7.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-05 BMatP= 4.49D-07 IDIUse=3 WtCom= 2.67D-01 WtEn= 7.33D-01 Coeff-Com: 0.863D+00 0.137D+00 Coeff-En: 0.921D+00 0.792D-01 Coeff: 0.905D+00 0.947D-01 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=9.68D-06 MaxDP=3.03D-04 DE= 2.00D-05 OVMax= 2.32D-03 Cycle 7 Pass 1 IDiag 1: E= -230.936525339267 Delta-E= -0.000018688034 Rises=F Damp=F DIIS: error= 2.23D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -230.936526635345 IErMin= 1 ErrMin= 1.17D-04 ErrMax= 2.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-06 BMatP= 4.49D-07 IDIUse=3 WtCom= 4.01D-01 WtEn= 5.99D-01 Coeff-Com: 0.454D+00-0.130D+00 0.677D+00 Coeff-En: 0.675D+00 0.000D+00 0.325D+00 Coeff: 0.586D+00-0.522D-01 0.466D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=3.74D-06 MaxDP=1.17D-04 DE=-1.87D-05 OVMax= 8.68D-04 Cycle 8 Pass 1 IDiag 1: E= -230.936527146601 Delta-E= -0.000001807334 Rises=F Damp=F DIIS: error= 2.54D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -230.936527146601 IErMin= 4 ErrMin= 2.54D-05 ErrMax= 2.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-08 BMatP= 4.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.929D-01 0.463D-01-0.232D+00 0.109D+01 Coeff: 0.929D-01 0.463D-01-0.232D+00 0.109D+01 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=6.44D-07 MaxDP=1.64D-05 DE=-1.81D-06 OVMax= 1.13D-04 Cycle 9 Pass 1 IDiag 1: E= -230.936527171521 Delta-E= -0.000000024920 Rises=F Damp=F DIIS: error= 3.95D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -230.936527171521 IErMin= 5 ErrMin= 3.95D-06 ErrMax= 3.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.01D-10 BMatP= 2.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D-01 0.629D-01-0.320D+00 0.878D+00 0.394D+00 Coeff: -0.146D-01 0.629D-01-0.320D+00 0.878D+00 0.394D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=8.59D-08 MaxDP=1.95D-06 DE=-2.49D-08 OVMax= 1.17D-05 Cycle 10 Pass 1 IDiag 1: E= -230.936527172320 Delta-E= -0.000000000799 Rises=F Damp=F DIIS: error= 5.79D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -230.936527172320 IErMin= 6 ErrMin= 5.79D-08 ErrMax= 5.79D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-13 BMatP= 7.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.433D-02 0.136D-01-0.697D-01 0.189D+00 0.903D-01 0.781D+00 Coeff: -0.433D-02 0.136D-01-0.697D-01 0.189D+00 0.903D-01 0.781D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=4.18D-09 MaxDP=7.44D-08 DE=-7.99D-10 OVMax= 3.92D-07 SCF Done: E(RB3LYP) = -230.936527172 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0050 KE= 2.297774911509D+02 PE=-9.079819542179D+02 EE= 2.609246234278D+02 Leave Link 502 at Thu Nov 9 17:06:25 2017, MaxMem= 5637144576 cpu: 173.2 elap: 22.5 (Enter /usr/software/gaussian16/g16.revA03_legacy/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= 3383 LenP2D= 8925. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Thu Nov 9 17:06:25 2017, MaxMem= 5637144576 cpu: 4.2 elap: 0.4 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Nov 9 17:06:25 2017, MaxMem= 5637144576 cpu: 0.3 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_legacy/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 Thu Nov 9 17:06:45 2017, MaxMem= 5637144576 cpu: 237.2 elap: 19.8 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l716.exe) Dipole =-3.41315753D-05 2.40197573D-05-2.41582791D-05 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000115654 -0.000198573 0.000004701 2 6 0.000804271 -0.000643220 -0.000038225 3 6 0.000963678 -0.000379086 0.000037017 4 6 0.000112938 0.000201241 0.000002389 5 6 -0.000822576 0.000608978 -0.000039592 6 6 -0.000942746 0.000410202 0.000030368 7 1 0.000368686 -0.000086204 -0.000001383 8 1 0.000258395 -0.000276200 0.000001932 9 1 -0.000366181 0.000090751 -0.000000706 10 1 -0.000260811 0.000272111 0.000003498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963678 RMS 0.000404958 Leave Link 716 at Thu Nov 9 17:06:45 2017, MaxMem= 5637144576 cpu: 0.4 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_legacy/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 0.001282070 RMS 0.000469125 Search for a local minimum. Step number 4 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .46912D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.02D-04 DEPred=-2.87D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 6.09D-02 DXNew= 1.0556D+00 1.8257D-01 Trust test= 1.05D+00 RLast= 6.09D-02 DXMaxT set to 6.28D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02157 0.02157 0.09486 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22841 0.23847 0.33711 Eigenvalues --- 0.33719 0.33724 0.34154 0.40117 0.42203 Eigenvalues --- 0.43167 0.46443 0.46462 0.51602 RFO step: Lambda=-2.19014526D-05 EMin= 2.15246658D-02 Quartic linear search produced a step of 0.03585. Iteration 1 RMS(Cart)= 0.00218016 RMS(Int)= 0.00000163 Iteration 2 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 ITry= 1 IFail=0 DXMaxC= 5.70D-03 DCOld= 1.00D+10 DXMaxT= 6.28D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52711 0.00128 -0.00010 0.00220 0.00210 2.52921 R2 2.52704 0.00128 -0.00010 0.00220 0.00210 2.52914 R3 2.79151 0.00016 0.00097 0.00083 0.00180 2.79331 R4 2.04135 0.00028 -0.00005 0.00061 0.00056 2.04191 R5 2.52710 0.00128 -0.00010 0.00220 0.00210 2.52921 R6 2.04136 0.00028 -0.00005 0.00060 0.00055 2.04191 R7 2.52704 0.00128 -0.00010 0.00220 0.00210 2.52914 R8 2.79176 0.00013 0.00096 0.00076 0.00172 2.79348 R9 2.04134 0.00028 -0.00005 0.00061 0.00056 2.04190 R10 2.04134 0.00028 -0.00005 0.00061 0.00056 2.04191 A1 2.19009 0.00062 -0.00009 0.00272 0.00263 2.19271 A2 2.04656 -0.00031 0.00004 -0.00136 -0.00132 2.04524 A3 2.23040 0.00041 0.00057 0.00249 0.00306 2.23346 A4 2.00623 -0.00010 -0.00062 -0.00113 -0.00174 2.00448 A5 2.04658 -0.00031 0.00004 -0.00137 -0.00133 2.04525 A6 2.00622 -0.00010 -0.00062 -0.00112 -0.00173 2.00449 A7 2.23039 0.00041 0.00057 0.00249 0.00306 2.23345 A8 2.19009 0.00062 -0.00009 0.00271 0.00262 2.19271 A9 2.04652 -0.00031 0.00004 -0.00134 -0.00130 2.04522 A10 2.23054 0.00041 0.00057 0.00245 0.00302 2.23355 A11 2.00613 -0.00010 -0.00061 -0.00110 -0.00172 2.00441 A12 2.04654 -0.00031 0.00005 -0.00136 -0.00131 2.04523 A13 2.23052 0.00041 0.00057 0.00245 0.00302 2.23354 A14 2.00612 -0.00010 -0.00061 -0.00110 -0.00171 2.00441 D1 -0.00033 0.00001 -0.00002 0.00066 0.00064 0.00030 D2 3.14151 -0.00000 0.00001 -0.00015 -0.00014 3.14137 D3 -0.00023 0.00001 -0.00002 0.00050 0.00048 0.00025 D4 3.14149 -0.00000 0.00001 -0.00013 -0.00012 3.14137 D5 0.00058 -0.00003 0.00004 -0.00119 -0.00115 -0.00056 D6 -3.14147 -0.00001 0.00002 -0.00054 -0.00052 3.14120 D7 -3.14122 -0.00001 0.00001 -0.00048 -0.00047 3.14149 D8 -0.00009 0.00000 -0.00001 0.00016 0.00015 0.00006 D9 -0.00027 0.00001 -0.00002 0.00054 0.00052 0.00025 D10 -3.14133 -0.00000 0.00000 -0.00020 -0.00020 -3.14153 D11 -0.00029 0.00001 -0.00002 0.00062 0.00060 0.00031 D12 -3.14131 -0.00000 0.00001 -0.00022 -0.00021 -3.14152 D13 0.00055 -0.00002 0.00004 -0.00115 -0.00111 -0.00057 D14 -3.14115 -0.00001 0.00002 -0.00060 -0.00059 3.14145 D15 -3.14155 -0.00001 0.00002 -0.00042 -0.00041 3.14123 D16 -0.00006 0.00000 -0.00000 0.00013 0.00012 0.00006 Item Value Threshold Converged? Maximum Force 0.001282 0.000450 NO RMS Force 0.000469 0.000300 NO Maximum Displacement 0.005702 0.001800 NO RMS Displacement 0.002180 0.001200 NO Predicted change in Energy=-1.125209D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Nov 9 17:06:45 2017, MaxMem= 5637144576 cpu: 0.2 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.018077 -0.295724 0.000102 2 6 0 0.318703 -0.361534 0.000290 3 6 0 1.057831 0.918555 -0.000006 4 6 0 0.332548 2.043399 -0.001106 5 6 0 -1.004194 2.109241 -0.001690 6 6 0 -1.743368 0.829071 -0.000660 7 1 0 0.940776 -1.245035 0.001085 8 1 0 2.133994 0.821492 0.000547 9 1 0 -1.626326 2.992695 -0.002635 10 1 0 -2.819522 0.926209 -0.001031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338399 0.000000 3 C 2.404967 1.478154 0.000000 4 C 2.701053 2.404973 1.338398 0.000000 5 C 2.405006 2.802640 2.381110 1.338363 0.000000 6 C 1.338362 2.381109 2.802628 2.404999 1.478247 7 H 2.176763 1.080531 2.166754 3.344210 3.877381 8 H 3.344208 2.166756 1.080532 2.176756 3.392127 9 H 3.344200 3.877370 3.392162 2.176776 1.080528 10 H 2.176770 3.392159 3.877361 3.344198 2.166791 6 7 8 9 10 6 C 0.000000 7 H 3.392130 0.000000 8 H 3.877370 2.386274 0.000000 9 H 2.166788 4.954632 4.342136 0.000000 10 H 1.080530 4.342136 4.954624 2.386228 0.000000 Symmetry turned off by external request. Stoichiometry C6H4 Rotational constants (GHZ): 6.6730993 5.8064273 3.1048347 Leave Link 202 at Thu Nov 9 17:06:45 2017, MaxMem= 5637144576 cpu: 0.1 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_legacy/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 186.2119669939 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 Thu Nov 9 17:06:45 2017, MaxMem= 5637144576 cpu: 1.0 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_legacy/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= 3383 LenP2D= 8921. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 210 RedAO= T EigKep= 2.70D-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= 239 239 239 239 239 MxSgAt= 10 MxSgA2= 10. Leave Link 302 at Thu Nov 9 17:06:46 2017, MaxMem= 5637144576 cpu: 4.2 elap: 0.4 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 9 17:06:46 2017, MaxMem= 5637144576 cpu: 0.5 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l401.exe) Initial guess from the checkpoint file: "ropt.chk" B after Tr= -0.000004 0.000001 -0.000003 Rot= 1.000000 0.000001 0.000003 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 Thu Nov 9 17:06:46 2017, MaxMem= 5637144576 cpu: 2.3 elap: 0.2 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l502.exe) Keep R1 ints in memory in canonical form, NReq=258278848. 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= 5637144576 LenX= 5391591744 LenY= 5391533703 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= -230.936532009905 DIIS: error= 1.71D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -230.936532009905 IErMin= 1 ErrMin= 1.71D-04 ErrMax= 1.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D-06 BMatP= 5.26D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.71D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.726 Goal= None Shift= 0.000 RMSDP=2.87D-05 MaxDP=5.00D-04 OVMax= 6.60D-04 Cycle 2 Pass 1 IDiag 1: E= -230.936535246379 Delta-E= -0.000003236473 Rises=F Damp=F DIIS: error= 7.58D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -230.936535246379 IErMin= 2 ErrMin= 7.58D-05 ErrMax= 7.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-07 BMatP= 5.26D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D+00 0.864D+00 Coeff: 0.136D+00 0.864D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=9.01D-06 MaxDP=1.61D-04 DE=-3.24D-06 OVMax= 3.00D-04 Cycle 3 Pass 1 IDiag 1: E= -230.936535387730 Delta-E= -0.000000141352 Rises=F Damp=F DIIS: error= 6.93D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -230.936535387730 IErMin= 3 ErrMin= 6.93D-05 ErrMax= 6.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-07 BMatP= 5.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.284D-02 0.455D+00 0.548D+00 Coeff: -0.284D-02 0.455D+00 0.548D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=4.20D-06 MaxDP=8.92D-05 DE=-1.41D-07 OVMax= 1.52D-04 Cycle 4 Pass 1 IDiag 1: E= -230.936535762950 Delta-E= -0.000000375220 Rises=F Damp=F DIIS: error= 5.75D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -230.936535762950 IErMin= 4 ErrMin= 5.75D-06 ErrMax= 5.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-09 BMatP= 3.57D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.371D-02 0.139D+00 0.202D+00 0.663D+00 Coeff: -0.371D-02 0.139D+00 0.202D+00 0.663D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=3.15D-07 MaxDP=7.78D-06 DE=-3.75D-07 OVMax= 2.60D-05 Cycle 5 Pass 1 IDiag 1: E= -230.936535764895 Delta-E= -0.000000001946 Rises=F Damp=F DIIS: error= 3.97D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -230.936535764895 IErMin= 5 ErrMin= 3.97D-06 ErrMax= 3.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-09 BMatP= 4.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.202D-02 0.428D-01 0.761D-01 0.433D+00 0.450D+00 Coeff: -0.202D-02 0.428D-01 0.761D-01 0.433D+00 0.450D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=2.43D-07 MaxDP=7.73D-06 DE=-1.95D-09 OVMax= 4.50D-05 Cycle 6 Pass 1 IDiag 1: E= -230.936535765060 Delta-E= -0.000000000164 Rises=F Damp=F DIIS: error= 6.94D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -230.936535765060 IErMin= 5 ErrMin= 3.97D-06 ErrMax= 6.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-09 BMatP= 1.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D-02 0.256D-01 0.500D-01 0.327D+00 0.404D+00 0.196D+00 Coeff: -0.146D-02 0.256D-01 0.500D-01 0.327D+00 0.404D+00 0.196D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=1.69D-07 MaxDP=5.50D-06 DE=-1.64D-10 OVMax= 4.04D-05 Cycle 7 Pass 1 IDiag 1: E= -230.936535766660 Delta-E= -0.000000001600 Rises=F Damp=F DIIS: error= 2.22D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -230.936535766660 IErMin= 7 ErrMin= 2.22D-06 ErrMax= 2.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-10 BMatP= 1.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.368D-03 0.230D-02 0.917D-02 0.912D-01 0.169D+00 0.223D+00 Coeff-Com: 0.505D+00 Coeff: -0.368D-03 0.230D-02 0.917D-02 0.912D-01 0.169D+00 0.223D+00 Coeff: 0.505D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=5.29D-08 MaxDP=1.42D-06 DE=-1.60D-09 OVMax= 1.06D-05 Cycle 8 Pass 1 IDiag 1: E= -230.936535766848 Delta-E= -0.000000000188 Rises=F Damp=F DIIS: error= 6.63D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -230.936535766848 IErMin= 8 ErrMin= 6.63D-07 ErrMax= 6.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-11 BMatP= 1.77D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.736D-04-0.165D-02 0.133D-03 0.219D-01 0.716D-01 0.142D+00 Coeff-Com: 0.381D+00 0.386D+00 Coeff: -0.736D-04-0.165D-02 0.133D-03 0.219D-01 0.716D-01 0.142D+00 Coeff: 0.381D+00 0.386D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=1.65D-08 MaxDP=4.25D-07 DE=-1.88D-10 OVMax= 2.11D-06 Cycle 9 Pass 1 IDiag 1: E= -230.936535766870 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 3.32D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -230.936535766870 IErMin= 9 ErrMin= 3.32D-08 ErrMax= 3.32D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-13 BMatP= 2.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-04-0.906D-03-0.108D-02-0.186D-02 0.793D-02 0.227D-01 Coeff-Com: 0.664D-01 0.102D+00 0.805D+00 Coeff: 0.113D-04-0.906D-03-0.108D-02-0.186D-02 0.793D-02 0.227D-01 Coeff: 0.664D-01 0.102D+00 0.805D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=2.05D-09 MaxDP=3.07D-08 DE=-2.25D-11 OVMax= 1.89D-07 SCF Done: E(RB3LYP) = -230.936535767 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0051 KE= 2.297588850641D+02 PE=-9.077033670192D+02 EE= 2.607959791944D+02 Leave Link 502 at Thu Nov 9 17:07:09 2017, MaxMem= 5637144576 cpu: 194.1 elap: 23.4 (Enter /usr/software/gaussian16/g16.revA03_legacy/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= 3383 LenP2D= 8921. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Thu Nov 9 17:07:10 2017, MaxMem= 5637144576 cpu: 4.2 elap: 0.4 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Nov 9 17:07:10 2017, MaxMem= 5637144576 cpu: 0.3 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_legacy/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 Thu Nov 9 17:07:30 2017, MaxMem= 5637144576 cpu: 236.3 elap: 19.7 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l716.exe) Dipole =-2.65368945D-05 1.62357850D-05 7.26262648D-06 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009734 -0.000031271 -0.000002573 2 6 -0.000273235 0.000203696 0.000038752 3 6 -0.000312080 0.000133381 -0.000033223 4 6 0.000021428 0.000024435 -0.000002897 5 6 0.000254512 -0.000222597 0.000036977 6 6 0.000317565 -0.000107333 -0.000035406 7 1 -0.000023797 -0.000023624 0.000001180 8 1 0.000008778 0.000031551 -0.000003269 9 1 0.000025519 0.000026127 0.000002474 10 1 -0.000008956 -0.000034365 -0.000002017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317565 RMS 0.000125195 Leave Link 716 at Thu Nov 9 17:07:30 2017, MaxMem= 5637144576 cpu: 0.4 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_legacy/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 0.000302291 RMS 0.000116968 Search for a local minimum. Step number 5 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11697D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.59D-06 DEPred=-1.13D-05 R= 7.64D-01 TightC=F SS= 1.41D+00 RLast= 9.98D-03 DXNew= 1.0556D+00 2.9929D-02 Trust test= 7.64D-01 RLast= 9.98D-03 DXMaxT set to 6.28D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02152 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02157 0.02170 0.09190 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22843 0.24293 0.33711 Eigenvalues --- 0.33719 0.33724 0.33920 0.40876 0.42218 Eigenvalues --- 0.43162 0.46443 0.46462 0.59080 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.19240666D-06. NNeg= 0 NGDIIS= 2 SimSw= 2.50D-01 Rises=F DC= -8.59D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3998320394D-03 NUsed= 2 OKEnD=F EnDIS=F InvSVX: RCond= 1.12D-04 Info= 0 Equed=N FErr= 1.14D-15 BErr= 4.51D-17 DidBck=F Rises=F RFO-DIIS coefs: 0.80114 0.19886 Iteration 1 RMS(Cart)= 0.00047944 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000007 ITry= 1 IFail=0 DXMaxC= 8.31D-04 DCOld= 1.00D+10 DXMaxT= 6.28D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52921 -0.00030 -0.00042 0.00002 -0.00039 2.52882 R2 2.52914 -0.00029 -0.00042 0.00004 -0.00038 2.52876 R3 2.79331 0.00000 -0.00036 0.00012 -0.00024 2.79307 R4 2.04191 0.00001 -0.00011 0.00018 0.00007 2.04198 R5 2.52921 -0.00030 -0.00042 0.00003 -0.00039 2.52881 R6 2.04191 0.00001 -0.00011 0.00018 0.00007 2.04198 R7 2.52914 -0.00029 -0.00042 0.00004 -0.00038 2.52876 R8 2.79348 -0.00001 -0.00034 0.00008 -0.00027 2.79322 R9 2.04190 0.00001 -0.00011 0.00018 0.00007 2.04197 R10 2.04191 0.00001 -0.00011 0.00018 0.00007 2.04197 A1 2.19271 -0.00023 -0.00052 -0.00019 -0.00071 2.19200 A2 2.04524 0.00011 0.00026 0.00009 0.00035 2.04560 A3 2.23346 -0.00009 -0.00061 0.00016 -0.00045 2.23301 A4 2.00448 -0.00002 0.00035 -0.00025 0.00009 2.00457 A5 2.04525 0.00011 0.00026 0.00009 0.00035 2.04561 A6 2.00449 -0.00002 0.00034 -0.00025 0.00009 2.00458 A7 2.23345 -0.00009 -0.00061 0.00016 -0.00045 2.23300 A8 2.19271 -0.00023 -0.00052 -0.00019 -0.00071 2.19200 A9 2.04522 0.00011 0.00026 0.00010 0.00036 2.04558 A10 2.23355 -0.00009 -0.00060 0.00014 -0.00046 2.23309 A11 2.00441 -0.00002 0.00034 -0.00024 0.00010 2.00452 A12 2.04523 0.00011 0.00026 0.00010 0.00036 2.04558 A13 2.23354 -0.00009 -0.00060 0.00014 -0.00046 2.23308 A14 2.00441 -0.00002 0.00034 -0.00023 0.00011 2.00452 D1 0.00030 -0.00001 -0.00013 -0.00036 -0.00049 -0.00018 D2 3.14137 0.00000 0.00003 0.00012 0.00015 3.14152 D3 0.00025 -0.00001 -0.00010 -0.00032 -0.00042 -0.00016 D4 3.14137 0.00000 0.00002 0.00013 0.00016 3.14152 D5 -0.00056 0.00002 0.00023 0.00069 0.00091 0.00035 D6 3.14120 0.00001 0.00010 0.00035 0.00045 -3.14153 D7 3.14149 0.00001 0.00009 0.00026 0.00036 -3.14134 D8 0.00006 -0.00000 -0.00003 -0.00007 -0.00010 -0.00004 D9 0.00025 -0.00001 -0.00010 -0.00031 -0.00042 -0.00017 D10 -3.14153 0.00000 0.00004 0.00007 0.00011 -3.14142 D11 0.00031 -0.00001 -0.00012 -0.00037 -0.00049 -0.00018 D12 -3.14152 0.00000 0.00004 0.00006 0.00011 -3.14142 D13 -0.00057 0.00002 0.00022 0.00070 0.00092 0.00035 D14 3.14145 0.00001 0.00012 0.00030 0.00042 -3.14132 D15 3.14123 0.00001 0.00008 0.00032 0.00040 -3.14155 D16 0.00006 -0.00000 -0.00002 -0.00008 -0.00010 -0.00004 Item Value Threshold Converged? Maximum Force 0.000302 0.000450 YES RMS Force 0.000117 0.000300 YES Maximum Displacement 0.000831 0.001800 YES RMS Displacement 0.000479 0.001200 YES Predicted change in Energy=-5.962071D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3384 -DE/DX = -0.0003 ! ! R2 R(1,6) 1.3384 -DE/DX = -0.0003 ! ! R3 R(2,3) 1.4782 -DE/DX = 0.0 ! ! R4 R(2,7) 1.0805 -DE/DX = 0.0 ! ! R5 R(3,4) 1.3384 -DE/DX = -0.0003 ! ! R6 R(3,8) 1.0805 -DE/DX = 0.0 ! ! R7 R(4,5) 1.3384 -DE/DX = -0.0003 ! ! R8 R(5,6) 1.4782 -DE/DX = 0.0 ! ! R9 R(5,9) 1.0805 -DE/DX = 0.0 ! ! R10 R(6,10) 1.0805 -DE/DX = 0.0 ! ! A1 A(2,1,6) 125.6332 -DE/DX = -0.0002 ! ! A2 A(1,2,3) 117.1839 -DE/DX = 0.0001 ! ! A3 A(1,2,7) 127.9678 -DE/DX = -0.0001 ! ! A4 A(3,2,7) 114.8484 -DE/DX = 0.0 ! ! A5 A(2,3,4) 117.1844 -DE/DX = 0.0001 ! ! A6 A(2,3,8) 114.8485 -DE/DX = 0.0 ! ! A7 A(4,3,8) 127.9671 -DE/DX = -0.0001 ! ! A8 A(3,4,5) 125.6332 -DE/DX = -0.0002 ! ! A9 A(4,5,6) 117.1824 -DE/DX = 0.0001 ! ! A10 A(4,5,9) 127.9733 -DE/DX = -0.0001 ! ! A11 A(6,5,9) 114.8443 -DE/DX = 0.0 ! ! A12 A(1,6,5) 117.183 -DE/DX = 0.0001 ! ! A13 A(1,6,10) 127.9725 -DE/DX = -0.0001 ! ! A14 A(5,6,10) 114.8445 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0174 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 179.9871 -DE/DX = 0.0 ! ! D3 D(2,1,6,5) 0.0146 -DE/DX = 0.0 ! ! D4 D(2,1,6,10) 179.987 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -0.0322 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) -180.0227 -DE/DX = 0.0 ! ! D7 D(7,2,3,4) -180.0059 -DE/DX = 0.0 ! ! D8 D(7,2,3,8) 0.0036 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) 0.0143 -DE/DX = 0.0 ! ! D10 D(8,3,4,5) -179.9966 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) 0.0177 -DE/DX = 0.0 ! ! D12 D(3,4,5,9) -179.996 -DE/DX = 0.0 ! ! D13 D(4,5,6,1) -0.0324 -DE/DX = 0.0 ! ! D14 D(4,5,6,10) -180.0084 -DE/DX = 0.0 ! ! D15 D(9,5,6,1) -180.0206 -DE/DX = 0.0 ! ! D16 D(9,5,6,10) 0.0034 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Lowest energy point so far. Saving SCF results. Largest change from initial coordinates is atom 7 0.055 Angstoms. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Nov 9 17:07:30 2017, MaxMem= 5637144576 cpu: 0.2 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.018077 -0.295724 0.000102 2 6 0 0.318703 -0.361534 0.000290 3 6 0 1.057831 0.918555 -0.000006 4 6 0 0.332548 2.043399 -0.001106 5 6 0 -1.004194 2.109241 -0.001690 6 6 0 -1.743368 0.829071 -0.000660 7 1 0 0.940776 -1.245035 0.001085 8 1 0 2.133994 0.821492 0.000547 9 1 0 -1.626326 2.992695 -0.002635 10 1 0 -2.819522 0.926209 -0.001031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338399 0.000000 3 C 2.404967 1.478154 0.000000 4 C 2.701053 2.404973 1.338398 0.000000 5 C 2.405006 2.802640 2.381110 1.338363 0.000000 6 C 1.338362 2.381109 2.802628 2.404999 1.478247 7 H 2.176763 1.080531 2.166754 3.344210 3.877381 8 H 3.344208 2.166756 1.080532 2.176756 3.392127 9 H 3.344200 3.877370 3.392162 2.176776 1.080528 10 H 2.176770 3.392159 3.877361 3.344198 2.166791 6 7 8 9 10 6 C 0.000000 7 H 3.392130 0.000000 8 H 3.877370 2.386274 0.000000 9 H 2.166788 4.954632 4.342136 0.000000 10 H 1.080530 4.342136 4.954624 2.386228 0.000000 Symmetry turned off by external request. Stoichiometry C6H4 Rotational constants (GHZ): 6.6730993 5.8064273 3.1048347 Leave Link 202 at Thu Nov 9 17:07:30 2017, MaxMem= 5637144576 cpu: 0.1 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.20888 -10.20886 -10.20859 -10.20857 -10.19207 Alpha occ. eigenvalues -- -10.19204 -0.87673 -0.76486 -0.75682 -0.63336 Alpha occ. eigenvalues -- -0.60215 -0.48651 -0.48450 -0.48331 -0.42737 Alpha occ. eigenvalues -- -0.39890 -0.39054 -0.28113 -0.26857 -0.22317 Alpha virt. eigenvalues -- -0.13284 -0.04858 0.00257 0.05125 0.06451 Alpha virt. eigenvalues -- 0.09436 0.10225 0.13899 0.14379 0.16045 Alpha virt. eigenvalues -- 0.19848 0.20290 0.20798 0.20912 0.22642 Alpha virt. eigenvalues -- 0.23868 0.24510 0.24885 0.29214 0.29236 Alpha virt. eigenvalues -- 0.31355 0.31637 0.33142 0.33299 0.33337 Alpha virt. eigenvalues -- 0.38310 0.40033 0.40389 0.41913 0.42205 Alpha virt. eigenvalues -- 0.44506 0.45888 0.45967 0.47624 0.49368 Alpha virt. eigenvalues -- 0.49420 0.50754 0.53282 0.64163 0.64259 Alpha virt. eigenvalues -- 0.64554 0.70335 0.72637 0.74017 0.74094 Alpha virt. eigenvalues -- 0.75230 0.77681 0.83668 0.85456 0.86242 Alpha virt. eigenvalues -- 0.87362 0.98360 0.99992 1.00679 1.02662 Alpha virt. eigenvalues -- 1.03795 1.07593 1.07718 1.14291 1.16604 Alpha virt. eigenvalues -- 1.16622 1.16783 1.23440 1.23555 1.24504 Alpha virt. eigenvalues -- 1.27021 1.28509 1.29777 1.37353 1.39690 Alpha virt. eigenvalues -- 1.43119 1.43337 1.44525 1.46541 1.47336 Alpha virt. eigenvalues -- 1.50970 1.53290 1.53793 1.58679 1.64343 Alpha virt. eigenvalues -- 1.65208 1.66707 1.72139 1.76553 1.77936 Alpha virt. eigenvalues -- 1.79072 1.80923 1.82193 1.86773 1.95023 Alpha virt. eigenvalues -- 2.00394 2.07296 2.11821 2.15542 2.15653 Alpha virt. eigenvalues -- 2.18002 2.21844 2.23897 2.29411 2.30851 Alpha virt. eigenvalues -- 2.35853 2.46227 2.50823 2.51641 2.53194 Alpha virt. eigenvalues -- 2.54556 2.56061 2.58704 2.60591 2.64368 Alpha virt. eigenvalues -- 2.64649 2.65993 2.66076 2.69267 2.70497 Alpha virt. eigenvalues -- 2.77081 2.78104 2.78566 2.78745 2.79713 Alpha virt. eigenvalues -- 2.80043 2.81779 2.85526 2.89201 2.95583 Alpha virt. eigenvalues -- 2.98737 3.04336 3.06219 3.06574 3.07873 Alpha virt. eigenvalues -- 3.10785 3.10946 3.14096 3.15643 3.17633 Alpha virt. eigenvalues -- 3.22723 3.24105 3.27154 3.27394 3.32284 Alpha virt. eigenvalues -- 3.33574 3.35557 3.37532 3.37601 3.37780 Alpha virt. eigenvalues -- 3.46958 3.47888 3.49194 3.49385 3.53585 Alpha virt. eigenvalues -- 3.54420 3.55693 3.69400 3.72907 3.73138 Alpha virt. eigenvalues -- 3.75549 3.86085 3.96586 4.01936 4.03437 Alpha virt. eigenvalues -- 4.09535 4.10881 4.11894 4.12365 4.25737 Alpha virt. eigenvalues -- 4.27205 4.29952 4.33155 4.36857 4.39198 Alpha virt. eigenvalues -- 4.56380 4.58784 4.62017 4.64802 4.65215 Alpha virt. eigenvalues -- 4.69941 4.78727 4.88243 4.88562 5.11008 Alpha virt. eigenvalues -- 5.14537 5.31265 5.33173 5.50145 21.73257 Alpha virt. eigenvalues -- 22.37254 22.48738 22.52430 22.64363 22.90008 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.920532 0.678442 -0.049368 -0.131988 -0.049368 0.678514 2 C 0.678442 4.897149 0.363040 -0.049372 -0.026355 -0.087483 3 C -0.049368 0.363040 4.897154 0.678434 -0.087483 -0.026362 4 C -0.131988 -0.049372 0.678434 4.920531 0.678521 -0.049364 5 C -0.049368 -0.026355 -0.087483 0.678521 4.897167 0.362955 6 C 0.678514 -0.087483 -0.026362 -0.049364 0.362955 4.897171 7 H -0.020676 0.404389 -0.039278 0.000089 -0.000246 0.005745 8 H 0.000089 -0.039277 0.404387 -0.020674 0.005745 -0.000245 9 H 0.000087 -0.000245 0.005744 -0.020668 0.404385 -0.039278 10 H -0.020667 0.005744 -0.000245 0.000086 -0.039277 0.404383 7 8 9 10 1 C -0.020676 0.000089 0.000087 -0.020667 2 C 0.404389 -0.039277 -0.000245 0.005744 3 C -0.039278 0.404387 0.005744 -0.000245 4 C 0.000089 -0.020674 -0.020668 0.000086 5 C -0.000246 0.005745 0.404385 -0.039277 6 C 0.005745 -0.000245 -0.039278 0.404383 7 H 0.507174 -0.005767 0.000010 -0.000268 8 H -0.005767 0.507175 -0.000268 0.000010 9 H 0.000010 -0.000268 0.507165 -0.005766 10 H -0.000268 0.000010 -0.005766 0.507166 Mulliken charges: 1 1 C -0.005595 2 C -0.146031 3 C -0.146023 4 C -0.005595 5 C -0.146044 6 C -0.146036 7 H 0.148828 8 H 0.148827 9 H 0.148834 10 H 0.148834 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005595 2 C 0.002797 3 C 0.002804 4 C -0.005595 5 C 0.002790 6 C 0.002798 Electronic spatial extent (au): = 536.4501 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.9863 YY= -35.6006 ZZ= -38.2712 XY= -5.7294 XZ= 0.0071 YZ= -0.0038 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2997 YY= -1.3146 ZZ= -3.9852 XY= -5.7294 XZ= 0.0071 YZ= -0.0038 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 29.8054 YYY= -93.3277 ZZZ= 0.0587 XYY= 2.1892 XXY= -21.4007 XXZ= 0.0124 XZZ= 13.1180 YZZ= -33.4428 YYZ= 0.0093 XYZ= 0.0118 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -258.2234 YYYY= -430.5958 ZZZZ= -46.1147 XXXY= 18.7523 XXXZ= -0.0228 YYYX= -1.5868 YYYZ= 0.0896 ZZZX= -0.0615 ZZZY= 0.1376 XXYY= -109.5078 XXZZ= -64.8664 YYZZ= -86.4108 XXYZ= 0.0237 YYXZ= 0.0197 ZZXY= 14.2200 N-N= 1.862119669939D+02 E-N=-9.077033649701D+02 KE= 2.297588850641D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Nov 9 17:07:30 2017, MaxMem= 5637144576 cpu: 2.7 elap: 0.3 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l9999.exe) 1\1\GINC-CUB-0-1\FOpt\RB3LYP\def2TZVP\C6H4\DSMALL\09-Nov-2017\0\\#p op t freq b3lyp/Def2TZVP symmetry=none geom=connectivity\\Title Card Requ ired\\0,1\C,-1.0180770744,-0.295723994,0.000102301\C,0.3187032107,-0.3 615342444,0.0002895006\C,1.057831141,0.918554698,-0.0000057476\C,0.332 548376,2.0433987868,-0.0011059246\C,-1.0041938128,2.1092409665,-0.0016 897311\C,-1.7433679855,0.8290714105,-0.0006597532\H,0.9407756638,-1.24 50349329,0.0010852546\H,2.1339941981,0.8214922871,0.0005468807\H,-1.62 63263015,2.9926948,-0.0026347227\H,-2.8195224154,0.9262090223,-0.00103 10577\\Version=EM64L-G16RevA.03\HF=-230.9365358\RMSD=2.048e-09\RMSF=1. 252e-04\Dipole=-0.0000265,0.0000162,0.0000073\Quadrupole=3.9402303,-0. 9773545,-2.9628758,-4.2596768,0.0052838,-0.0028075\PG=Unknown\\@ A ROPE OVER THE TOP OF A FENCE HAS THE SAME LENGTH ON EACH SIDE. WEIGHS 1/3 POUND PER FOOT. ON ONE END HANGS A MONKEY HOLDING A BANANA, AND ON THE OTHER END A WEIGHT EQUAL TO THE WEIGHT OF THE MONKEY. THE BANANA WEIGHS TWO OUNCES PER INCH. THE ROPE IS AS LONG AS THE AGE OF THE MONKEY, AND THE WEIGHT OF THE MONKEY (IN OUNCES) IS AS MUCH AS THE AGE OF THE MONKEY'S MOTHER. THE COMBINED AGES OF MONKEY AND MOTHER ARE THIRTY YEARS. HALF THE WEIGHT OF THE MONKEY, PLUS THE WEIGHT OF THE BANANA, IS ONE FOURTH AS MUCH AS THE WEIGHT OF THE WEIGHT AND THE ROPE. THE MONKEY'S MOTHER IS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS 3 TIMES AS OLD AS ITS MOTHER WAS WHEN SHE WAS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS AS OLD AS ITS MOTHER WILL BE WHEN SHE IS 4 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS TWICE AS OLD AS ITS MOTHER WAS WHEN SHE WAS ONE THIRD AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS ONE FOURTH WAS OLD AS IT IS NOW. HOW LONG IS THE BANANA? Leave Link 9999 at Thu Nov 9 17:07:30 2017, MaxMem= 5637144576 cpu: 0.4 elap: 0.1 Job cpu time: 0 days 0 hours 37 minutes 46.9 seconds. Elapsed time: 0 days 0 hours 3 minutes 57.5 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Thu Nov 9 17:07:30 2017. (Enter /usr/software/gaussian16/g16.revA03_legacy/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 Thu Nov 9 17:07:30 2017, MaxMem= 5637144576 cpu: 0.4 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l101.exe) Structure from the checkpoint file: "ropt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-1.0180770744,-0.295723994,0.000102301 C,0,0.3187032107,-0.3615342444,0.0002895006 C,0,1.057831141,0.918554698,-0.0000057476 C,0,0.332548376,2.0433987868,-0.0011059246 C,0,-1.0041938128,2.1092409665,-0.0016897311 C,0,-1.7433679855,0.8290714105,-0.0006597532 H,0,0.9407756638,-1.2450349329,0.0010852546 H,0,2.1339941981,0.8214922871,0.0005468807 H,0,-1.6263263015,2.9926948,-0.0026347227 H,0,-2.8195224154,0.9262090223,-0.0010310577 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 12 12 12 12 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 0 1 1 1 1 AtZEff= 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 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 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Thu Nov 9 17:07:31 2017, MaxMem= 5637144576 cpu: 6.7 elap: 0.6 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3384 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3384 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.4782 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.0805 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.3384 calculate D2E/DX2 analytically ! ! R6 R(3,8) 1.0805 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.3384 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.4782 calculate D2E/DX2 analytically ! ! R9 R(5,9) 1.0805 calculate D2E/DX2 analytically ! ! R10 R(6,10) 1.0805 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 125.6332 calculate D2E/DX2 analytically ! ! A2 A(1,2,3) 117.1839 calculate D2E/DX2 analytically ! ! A3 A(1,2,7) 127.9678 calculate D2E/DX2 analytically ! ! A4 A(3,2,7) 114.8484 calculate D2E/DX2 analytically ! ! A5 A(2,3,4) 117.1844 calculate D2E/DX2 analytically ! ! A6 A(2,3,8) 114.8485 calculate D2E/DX2 analytically ! ! A7 A(4,3,8) 127.9671 calculate D2E/DX2 analytically ! ! A8 A(3,4,5) 125.6332 calculate D2E/DX2 analytically ! ! A9 A(4,5,6) 117.1824 calculate D2E/DX2 analytically ! ! A10 A(4,5,9) 127.9733 calculate D2E/DX2 analytically ! ! A11 A(6,5,9) 114.8443 calculate D2E/DX2 analytically ! ! A12 A(1,6,5) 117.183 calculate D2E/DX2 analytically ! ! A13 A(1,6,10) 127.9725 calculate D2E/DX2 analytically ! ! A14 A(5,6,10) 114.8445 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0174 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 179.9871 calculate D2E/DX2 analytically ! ! D3 D(2,1,6,5) 0.0146 calculate D2E/DX2 analytically ! ! D4 D(2,1,6,10) 179.987 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -0.0322 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,8) 179.9773 calculate D2E/DX2 analytically ! ! D7 D(7,2,3,4) 179.9941 calculate D2E/DX2 analytically ! ! D8 D(7,2,3,8) 0.0036 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,5) 0.0143 calculate D2E/DX2 analytically ! ! D10 D(8,3,4,5) -179.9966 calculate D2E/DX2 analytically ! ! D11 D(3,4,5,6) 0.0177 calculate D2E/DX2 analytically ! ! D12 D(3,4,5,9) -179.996 calculate D2E/DX2 analytically ! ! D13 D(4,5,6,1) -0.0324 calculate D2E/DX2 analytically ! ! D14 D(4,5,6,10) 179.9916 calculate D2E/DX2 analytically ! ! D15 D(9,5,6,1) 179.9794 calculate D2E/DX2 analytically ! ! D16 D(9,5,6,10) 0.0034 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 Thu Nov 9 17:07:31 2017, MaxMem= 5637144576 cpu: 0.2 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.018077 -0.295724 0.000102 2 6 0 0.318703 -0.361534 0.000290 3 6 0 1.057831 0.918555 -0.000006 4 6 0 0.332548 2.043399 -0.001106 5 6 0 -1.004194 2.109241 -0.001690 6 6 0 -1.743368 0.829071 -0.000660 7 1 0 0.940776 -1.245035 0.001085 8 1 0 2.133994 0.821492 0.000547 9 1 0 -1.626326 2.992695 -0.002635 10 1 0 -2.819522 0.926209 -0.001031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338399 0.000000 3 C 2.404967 1.478154 0.000000 4 C 2.701053 2.404973 1.338398 0.000000 5 C 2.405006 2.802640 2.381110 1.338363 0.000000 6 C 1.338362 2.381109 2.802628 2.404999 1.478247 7 H 2.176763 1.080531 2.166754 3.344210 3.877381 8 H 3.344208 2.166756 1.080532 2.176756 3.392127 9 H 3.344200 3.877370 3.392162 2.176776 1.080528 10 H 2.176770 3.392159 3.877361 3.344198 2.166791 6 7 8 9 10 6 C 0.000000 7 H 3.392130 0.000000 8 H 3.877370 2.386274 0.000000 9 H 2.166788 4.954632 4.342136 0.000000 10 H 1.080530 4.342136 4.954624 2.386228 0.000000 Symmetry turned off by external request. Stoichiometry C6H4 Rotational constants (GHZ): 6.6730993 5.8064273 3.1048347 Leave Link 202 at Thu Nov 9 17:07:31 2017, MaxMem= 5637144576 cpu: 0.1 elap: 0.0 (Enter /usr/software/gaussian16/g16.revA03_legacy/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 186.2119669939 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 Thu Nov 9 17:07:31 2017, MaxMem= 5637144576 cpu: 1.0 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_legacy/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= 3383 LenP2D= 8921. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 210 RedAO= T EigKep= 2.70D-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= 239 239 239 239 239 MxSgAt= 10 MxSgA2= 10. Leave Link 302 at Thu Nov 9 17:07:32 2017, MaxMem= 5637144576 cpu: 4.2 elap: 0.4 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 9 17:07:32 2017, MaxMem= 5637144576 cpu: 0.5 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l401.exe) Initial guess from the checkpoint file: "ropt.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 Thu Nov 9 17:07:32 2017, MaxMem= 5637144576 cpu: 2.7 elap: 0.3 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l502.exe) Keep R1 ints in memory in canonical form, NReq=258278848. 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= 5637144576 LenX= 5391591744 LenY= 5391533703 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= -230.936535766871 DIIS: error= 3.78D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -230.936535766871 IErMin= 1 ErrMin= 3.78D-09 ErrMax= 3.78D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-15 BMatP= 1.45D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=4.94D-10 MaxDP=8.08D-09 OVMax= 9.12D-08 SCF Done: E(RB3LYP) = -230.936535767 A.U. after 1 cycles NFock= 1 Conv=0.49D-09 -V/T= 2.0051 KE= 2.297588852834D+02 PE=-9.077033651895D+02 EE= 2.607959771453D+02 Leave Link 502 at Thu Nov 9 17:07:38 2017, MaxMem= 5637144576 cpu: 66.5 elap: 6.4 (Enter /usr/software/gaussian16/g16.revA03_legacy/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 0.57483172D+02 **** Warning!!: The smallest alpha delta epsilon is 0.90326813D-01 Leave Link 801 at Thu Nov 9 17:07:38 2017, MaxMem= 5637144576 cpu: 0.4 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_legacy/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= 3383 LenP2D= 8921. LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 1101 at Thu Nov 9 17:07:39 2017, MaxMem= 5637144576 cpu: 5.7 elap: 0.5 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Nov 9 17:07:39 2017, MaxMem= 5637144576 cpu: 0.5 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_legacy/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= 5637143740. 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 Thu Nov 9 17:08:34 2017, MaxMem= 5637144576 cpu: 660.1 elap: 55.1 (Enter /usr/software/gaussian16/g16.revA03_legacy/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. 2939 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=258246715. 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= 5637144576 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= 3.40D+02 1.48D+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= 2.00D+02 5.61D+00. 30 vectors produced by pass 2 Test12= 1.15D-14 3.03D-09 XBig12= 1.70D+00 4.01D-01. 30 vectors produced by pass 3 Test12= 1.15D-14 3.03D-09 XBig12= 1.14D-02 2.41D-02. 30 vectors produced by pass 4 Test12= 1.15D-14 3.03D-09 XBig12= 2.17D-05 1.10D-03. 28 vectors produced by pass 5 Test12= 1.15D-14 3.03D-09 XBig12= 5.17D-08 5.36D-05. 13 vectors produced by pass 6 Test12= 1.15D-14 3.03D-09 XBig12= 1.19D-10 2.12D-06. 2 vectors produced by pass 7 Test12= 1.15D-14 3.03D-09 XBig12= 1.71D-13 7.95D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 193 with 33 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 73.24 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 Thu Nov 9 17:09:44 2017, MaxMem= 5637144576 cpu: 836.3 elap: 69.8 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.20888 -10.20886 -10.20859 -10.20857 -10.19207 Alpha occ. eigenvalues -- -10.19204 -0.87673 -0.76486 -0.75682 -0.63336 Alpha occ. eigenvalues -- -0.60215 -0.48651 -0.48450 -0.48331 -0.42737 Alpha occ. eigenvalues -- -0.39890 -0.39054 -0.28113 -0.26857 -0.22317 Alpha virt. eigenvalues -- -0.13284 -0.04858 0.00257 0.05125 0.06451 Alpha virt. eigenvalues -- 0.09436 0.10225 0.13899 0.14379 0.16045 Alpha virt. eigenvalues -- 0.19848 0.20290 0.20798 0.20912 0.22642 Alpha virt. eigenvalues -- 0.23868 0.24510 0.24885 0.29214 0.29236 Alpha virt. eigenvalues -- 0.31355 0.31637 0.33142 0.33299 0.33337 Alpha virt. eigenvalues -- 0.38310 0.40033 0.40389 0.41913 0.42205 Alpha virt. eigenvalues -- 0.44506 0.45888 0.45967 0.47624 0.49368 Alpha virt. eigenvalues -- 0.49420 0.50754 0.53282 0.64163 0.64259 Alpha virt. eigenvalues -- 0.64554 0.70335 0.72637 0.74017 0.74094 Alpha virt. eigenvalues -- 0.75230 0.77681 0.83668 0.85456 0.86242 Alpha virt. eigenvalues -- 0.87362 0.98360 0.99992 1.00679 1.02662 Alpha virt. eigenvalues -- 1.03795 1.07593 1.07718 1.14291 1.16604 Alpha virt. eigenvalues -- 1.16622 1.16783 1.23440 1.23555 1.24504 Alpha virt. eigenvalues -- 1.27021 1.28509 1.29777 1.37353 1.39690 Alpha virt. eigenvalues -- 1.43119 1.43337 1.44525 1.46541 1.47336 Alpha virt. eigenvalues -- 1.50970 1.53290 1.53793 1.58679 1.64343 Alpha virt. eigenvalues -- 1.65208 1.66707 1.72139 1.76553 1.77936 Alpha virt. eigenvalues -- 1.79072 1.80923 1.82193 1.86773 1.95023 Alpha virt. eigenvalues -- 2.00394 2.07296 2.11821 2.15542 2.15653 Alpha virt. eigenvalues -- 2.18002 2.21844 2.23897 2.29411 2.30851 Alpha virt. eigenvalues -- 2.35853 2.46227 2.50823 2.51641 2.53194 Alpha virt. eigenvalues -- 2.54556 2.56061 2.58704 2.60591 2.64368 Alpha virt. eigenvalues -- 2.64649 2.65993 2.66076 2.69267 2.70497 Alpha virt. eigenvalues -- 2.77081 2.78104 2.78566 2.78745 2.79713 Alpha virt. eigenvalues -- 2.80043 2.81779 2.85526 2.89201 2.95583 Alpha virt. eigenvalues -- 2.98737 3.04336 3.06219 3.06574 3.07873 Alpha virt. eigenvalues -- 3.10785 3.10946 3.14096 3.15643 3.17633 Alpha virt. eigenvalues -- 3.22723 3.24105 3.27154 3.27394 3.32284 Alpha virt. eigenvalues -- 3.33574 3.35557 3.37532 3.37601 3.37780 Alpha virt. eigenvalues -- 3.46958 3.47888 3.49194 3.49385 3.53585 Alpha virt. eigenvalues -- 3.54420 3.55693 3.69400 3.72907 3.73138 Alpha virt. eigenvalues -- 3.75549 3.86085 3.96586 4.01936 4.03437 Alpha virt. eigenvalues -- 4.09535 4.10881 4.11894 4.12365 4.25737 Alpha virt. eigenvalues -- 4.27205 4.29952 4.33155 4.36857 4.39198 Alpha virt. eigenvalues -- 4.56380 4.58784 4.62017 4.64802 4.65215 Alpha virt. eigenvalues -- 4.69941 4.78727 4.88243 4.88562 5.11008 Alpha virt. eigenvalues -- 5.14537 5.31265 5.33173 5.50145 21.73257 Alpha virt. eigenvalues -- 22.37254 22.48738 22.52430 22.64363 22.90008 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.920532 0.678442 -0.049368 -0.131988 -0.049368 0.678514 2 C 0.678442 4.897149 0.363040 -0.049372 -0.026356 -0.087483 3 C -0.049368 0.363040 4.897154 0.678434 -0.087483 -0.026362 4 C -0.131988 -0.049372 0.678434 4.920531 0.678521 -0.049364 5 C -0.049368 -0.026356 -0.087483 0.678521 4.897167 0.362955 6 C 0.678514 -0.087483 -0.026362 -0.049364 0.362955 4.897171 7 H -0.020676 0.404389 -0.039278 0.000089 -0.000246 0.005745 8 H 0.000089 -0.039277 0.404387 -0.020674 0.005745 -0.000245 9 H 0.000087 -0.000245 0.005744 -0.020668 0.404385 -0.039278 10 H -0.020667 0.005744 -0.000245 0.000086 -0.039277 0.404383 7 8 9 10 1 C -0.020676 0.000089 0.000087 -0.020667 2 C 0.404389 -0.039277 -0.000245 0.005744 3 C -0.039278 0.404387 0.005744 -0.000245 4 C 0.000089 -0.020674 -0.020668 0.000086 5 C -0.000246 0.005745 0.404385 -0.039277 6 C 0.005745 -0.000245 -0.039278 0.404383 7 H 0.507174 -0.005767 0.000010 -0.000268 8 H -0.005767 0.507175 -0.000268 0.000010 9 H 0.000010 -0.000268 0.507165 -0.005766 10 H -0.000268 0.000010 -0.005766 0.507166 Mulliken charges: 1 1 C -0.005595 2 C -0.146031 3 C -0.146023 4 C -0.005595 5 C -0.146044 6 C -0.146036 7 H 0.148828 8 H 0.148827 9 H 0.148834 10 H 0.148834 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005595 2 C 0.002797 3 C 0.002805 4 C -0.005595 5 C 0.002790 6 C 0.002798 APT charges: 1 1 C -0.510480 2 C 0.128384 3 C 0.128358 4 C -0.510480 5 C 0.128371 6 C 0.128346 7 H 0.126868 8 H 0.126867 9 H 0.126883 10 H 0.126882 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.510480 2 C 0.255252 3 C 0.255225 4 C -0.510480 5 C 0.255255 6 C 0.255228 Electronic spatial extent (au): = 536.4501 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.9863 YY= -35.6006 ZZ= -38.2712 XY= -5.7294 XZ= 0.0071 YZ= -0.0038 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2997 YY= -1.3146 ZZ= -3.9852 XY= -5.7294 XZ= 0.0071 YZ= -0.0038 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 29.8054 YYY= -93.3277 ZZZ= 0.0587 XYY= 2.1892 XXY= -21.4007 XXZ= 0.0124 XZZ= 13.1180 YZZ= -33.4428 YYZ= 0.0093 XYZ= 0.0118 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -258.2234 YYYY= -430.5958 ZZZZ= -46.1147 XXXY= 18.7523 XXXZ= -0.0228 YYYX= -1.5868 YYYZ= 0.0896 ZZZX= -0.0615 ZZZY= 0.1376 XXYY= -109.5078 XXZZ= -64.8664 YYZZ= -86.4108 XXYZ= 0.0237 YYXZ= 0.0197 ZZXY= 14.2200 N-N= 1.862119669939D+02 E-N=-9.077033653460D+02 KE= 2.297588852834D+02 Exact polarizability: 85.384 9.899 96.809 0.006 -0.037 37.520 Approx polarizability: 218.727 124.638 362.619 -0.041 -0.171 58.138 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Nov 9 17:09:44 2017, MaxMem= 5637144576 cpu: 2.9 elap: 0.3 (Enter /usr/software/gaussian16/g16.revA03_legacy/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= 3383 LenP2D= 8921. LDataN: DoStor=T MaxTD1= 8 Len= 415 Leave Link 701 at Thu Nov 9 17:09:45 2017, MaxMem= 5637144576 cpu: 6.0 elap: 0.5 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Nov 9 17:09:45 2017, MaxMem= 5637144576 cpu: 0.4 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_legacy/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 Thu Nov 9 17:12:40 2017, MaxMem= 5637144576 cpu: 2095.0 elap: 174.7 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l716.exe) Dipole =-2.64133920D-05 1.62683075D-05 7.29811693D-06 Polarizability= 8.53840555D+01 9.89862320D+00 9.68087468D+01 6.40729724D-03-3.73148114D-02 3.75199437D+01 Full mass-weighted force constant matrix: Low frequencies --- -5.7372 -0.0003 0.0002 0.0004 11.0615 15.3667 Low frequencies --- 303.0758 457.4765 476.6221 Diagonal vibrational polarizability: 7.9861617 22.5753047 8.4611076 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 -- 303.0755 457.4765 476.6221 Red. masses -- 1.2597 3.7446 2.5266 Frc consts -- 0.0682 0.4617 0.3382 IR Inten -- 0.0000 0.0000 35.1274 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.24 2 6 -0.00 0.00 0.08 -0.00 0.00 0.25 0.00 -0.00 -0.08 3 6 -0.00 0.00 0.08 0.00 -0.00 -0.25 -0.00 -0.00 -0.08 4 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.24 5 6 0.00 -0.00 -0.08 -0.00 0.00 0.25 0.00 0.00 -0.08 6 6 0.00 -0.00 -0.08 0.00 -0.00 -0.25 0.00 -0.00 -0.08 7 1 0.00 -0.00 -0.49 -0.00 0.00 0.43 0.00 -0.00 -0.46 8 1 0.00 -0.00 -0.49 0.00 -0.00 -0.43 0.00 -0.00 -0.46 9 1 -0.00 0.00 0.49 -0.00 0.00 0.43 0.00 -0.00 -0.46 10 1 -0.00 0.00 0.49 0.00 -0.00 -0.43 0.00 -0.00 -0.46 4 5 6 A A A Frequencies -- 503.9730 550.6013 696.4688 Red. masses -- 3.3829 7.0891 6.9253 Frc consts -- 0.5062 1.2662 1.9792 IR Inten -- 0.0000 0.0000 515.5136 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.24 0.12 -0.07 -0.00 0.19 0.33 -0.00 2 6 0.00 -0.00 -0.16 0.10 -0.34 0.00 0.07 -0.23 0.00 3 6 -0.00 0.00 0.16 -0.35 -0.09 -0.00 -0.24 -0.05 -0.00 4 6 0.00 -0.00 -0.24 -0.12 0.07 0.00 0.19 0.33 -0.00 5 6 -0.00 0.00 0.16 -0.10 0.34 -0.00 0.07 -0.23 0.00 6 6 0.00 0.00 -0.16 0.35 0.09 0.00 -0.24 -0.05 -0.00 7 1 0.00 -0.00 -0.44 0.22 -0.25 0.00 -0.09 -0.33 0.00 8 1 -0.00 0.00 0.44 -0.33 0.07 -0.00 -0.24 -0.24 -0.00 9 1 -0.00 0.00 0.44 -0.22 0.25 -0.00 -0.09 -0.33 0.00 10 1 0.00 -0.00 -0.44 0.33 -0.07 0.00 -0.24 -0.24 0.00 7 8 9 A A A Frequencies -- 723.2863 739.6138 792.7694 Red. masses -- 7.6192 1.5833 10.1347 Frc consts -- 2.3484 0.5103 3.7528 IR Inten -- 0.0000 87.4026 3.4609 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.39 -0.00 -0.00 0.00 0.10 0.02 -0.01 -0.00 2 6 0.20 -0.08 0.00 -0.00 -0.00 -0.09 -0.24 -0.38 0.00 3 6 0.17 -0.13 0.00 0.00 -0.00 -0.09 0.21 0.40 -0.00 4 6 -0.23 -0.39 0.00 -0.00 0.00 0.10 0.02 -0.01 0.00 5 6 -0.20 0.08 -0.00 0.00 -0.00 -0.09 -0.24 -0.39 0.00 6 6 -0.17 0.13 -0.00 0.00 -0.00 -0.09 0.21 0.40 -0.00 7 1 -0.10 -0.30 0.00 -0.00 0.00 0.49 -0.00 -0.21 -0.00 8 1 0.21 0.24 -0.00 -0.00 0.00 0.49 0.18 0.10 -0.00 9 1 0.10 0.30 -0.00 -0.00 0.00 0.49 -0.00 -0.21 0.00 10 1 -0.21 -0.24 0.00 -0.00 0.00 0.49 0.18 0.10 -0.00 10 11 12 A A A Frequencies -- 844.1852 893.0520 945.3280 Red. masses -- 1.4063 1.2368 5.5439 Frc consts -- 0.5905 0.5812 2.9190 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.00 0.00 -0.00 0.08 0.14 -0.00 2 6 0.00 -0.00 -0.09 0.00 0.00 0.07 -0.00 0.30 -0.00 3 6 -0.00 0.00 0.09 0.00 -0.00 -0.07 -0.26 -0.15 -0.00 4 6 0.00 -0.00 -0.03 0.00 0.00 0.00 -0.08 -0.14 0.00 5 6 -0.00 0.00 0.09 -0.00 0.00 0.07 0.00 -0.30 0.00 6 6 0.00 -0.00 -0.09 -0.00 -0.00 -0.07 0.26 0.15 -0.00 7 1 -0.00 0.00 0.49 0.00 -0.00 -0.49 0.08 0.38 -0.00 8 1 0.00 -0.00 -0.49 -0.00 0.00 0.50 -0.29 -0.26 -0.00 9 1 0.00 -0.00 -0.49 0.00 -0.00 -0.49 -0.08 -0.37 0.00 10 1 -0.00 0.00 0.49 -0.00 0.00 0.49 0.28 0.26 -0.00 13 14 15 A A A Frequencies -- 1078.9138 1091.5139 1164.7792 Red. masses -- 1.4987 1.0834 1.1854 Frc consts -- 1.0279 0.7605 0.9475 IR Inten -- 47.4291 22.3913 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.00 -0.03 0.02 0.00 0.01 0.01 -0.00 2 6 0.08 -0.06 0.00 0.03 -0.01 -0.00 -0.05 0.03 -0.00 3 6 -0.09 0.04 -0.00 0.02 -0.02 0.00 -0.05 0.03 -0.00 4 6 -0.03 -0.05 0.00 -0.03 0.02 -0.00 -0.01 -0.01 0.00 5 6 0.08 -0.06 0.00 0.03 -0.01 0.00 0.05 -0.03 0.00 6 6 -0.09 0.04 -0.00 0.02 -0.02 0.00 0.05 -0.03 0.00 7 1 0.45 0.20 -0.00 -0.39 -0.31 0.00 -0.44 -0.24 -0.00 8 1 -0.05 0.49 -0.00 0.08 0.49 -0.00 -0.01 0.50 -0.00 9 1 0.45 0.20 -0.00 -0.39 -0.31 0.00 0.43 0.24 -0.00 10 1 -0.05 0.49 -0.00 0.08 0.49 -0.00 0.01 -0.50 0.00 16 17 18 A A A Frequencies -- 1239.1881 1304.8044 1404.4523 Red. masses -- 1.1725 6.0140 2.6895 Frc consts -- 1.0608 6.0326 3.1256 IR Inten -- 0.0000 0.0000 12.8118 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 0.00 0.12 0.21 -0.00 -0.06 -0.10 0.00 2 6 0.04 0.02 0.00 -0.27 -0.10 0.00 0.18 0.01 0.00 3 6 -0.00 0.05 -0.00 -0.05 0.29 -0.00 -0.08 0.16 -0.00 4 6 -0.05 0.03 -0.00 -0.12 -0.21 0.00 -0.06 -0.10 0.00 5 6 -0.04 -0.02 0.00 0.27 0.10 0.00 0.18 0.01 0.00 6 6 0.00 -0.05 0.00 0.05 -0.29 0.00 -0.08 0.16 -0.00 7 1 -0.40 -0.29 0.00 0.22 0.30 -0.00 -0.30 -0.35 0.00 8 1 -0.06 -0.49 0.00 -0.15 -0.34 0.00 -0.15 -0.43 0.00 9 1 0.40 0.30 -0.00 -0.22 -0.30 0.00 -0.30 -0.35 0.00 10 1 0.06 0.49 -0.00 0.15 0.34 -0.00 -0.15 -0.43 0.00 19 20 21 A A A Frequencies -- 1479.4110 1704.5414 3203.9604 Red. masses -- 5.9924 10.0605 1.0875 Frc consts -- 7.7274 17.2220 6.5777 IR Inten -- 0.6674 0.0000 0.0066 Atom AN X Y Z X Y Z X Y Z 1 6 0.35 -0.20 0.00 -0.43 0.25 -0.00 -0.00 -0.00 0.00 2 6 -0.14 0.10 -0.00 0.28 -0.00 0.00 0.03 -0.03 0.00 3 6 -0.16 0.07 -0.00 -0.15 0.24 -0.00 -0.04 0.01 -0.00 4 6 0.35 -0.20 0.00 0.43 -0.25 0.00 -0.00 -0.00 0.00 5 6 -0.14 0.10 -0.00 -0.28 0.00 -0.00 0.03 -0.03 0.00 6 6 -0.16 0.07 -0.00 0.15 -0.24 0.00 -0.04 0.01 -0.00 7 1 -0.37 -0.02 -0.00 0.06 -0.20 0.00 -0.29 0.41 -0.00 8 1 -0.17 0.33 -0.00 -0.20 -0.05 -0.00 0.50 -0.05 0.00 9 1 -0.37 -0.02 -0.00 -0.06 0.20 -0.00 -0.29 0.40 -0.00 10 1 -0.17 0.33 -0.00 0.20 0.05 0.00 0.49 -0.05 0.00 22 23 24 A A A Frequencies -- 3207.2074 3224.1859 3224.7104 Red. masses -- 1.0874 1.0953 1.0937 Frc consts -- 6.5899 6.7086 6.7007 IR Inten -- 0.0000 0.0096 10.7064 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 2 6 -0.03 0.03 -0.00 -0.03 0.04 -0.00 -0.03 0.03 -0.00 3 6 0.04 -0.01 0.00 -0.05 0.01 -0.00 -0.04 0.01 -0.00 4 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 5 6 0.03 -0.03 0.00 0.03 -0.03 0.00 -0.03 0.04 -0.00 6 6 -0.04 0.01 -0.00 0.04 -0.01 0.00 -0.05 0.01 -0.00 7 1 0.29 -0.40 0.00 0.30 -0.42 0.00 0.28 -0.39 0.00 8 1 -0.49 0.05 -0.00 0.51 -0.05 0.00 0.48 -0.05 0.00 9 1 -0.29 0.41 -0.00 -0.28 0.39 -0.00 0.30 -0.42 0.00 10 1 0.50 -0.05 0.00 -0.48 0.05 -0.00 0.51 -0.05 0.00 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 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 -- 270.45022 310.81784 581.26806 X 0.86599 0.50005 -0.00027 Y -0.50005 0.86599 0.00067 Z 0.00057 -0.00045 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.32026 0.27866 0.14901 Rotational constants (GHZ): 6.67310 5.80643 3.10483 Zero-point vibrational energy 186941.2 (Joules/Mol) 44.68001 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 436.06 658.21 685.75 725.10 792.19 (Kelvin) 1002.06 1040.65 1064.14 1140.62 1214.59 1284.90 1360.12 1552.32 1570.45 1675.86 1782.92 1877.32 2020.69 2128.54 2452.45 4609.78 4614.46 4638.88 4639.64 Zero-point correction= 0.071202 (Hartree/Particle) Thermal correction to Energy= 0.076037 Thermal correction to Enthalpy= 0.076981 Thermal correction to Gibbs Free Energy= 0.043647 Sum of electronic and zero-point Energies= -230.865334 Sum of electronic and thermal Energies= -230.860499 Sum of electronic and thermal Enthalpies= -230.859555 Sum of electronic and thermal Free Energies= -230.892889 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 47.714 18.588 70.157 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.901 Rotational 0.889 2.981 25.394 Vibrational 45.936 12.627 5.861 Vibration 1 0.695 1.668 1.400 Vibration 2 0.816 1.344 0.773 Vibration 3 0.833 1.302 0.719 Vibration 4 0.859 1.241 0.648 Vibration 5 0.906 1.138 0.543 Q Log10(Q) Ln(Q) Total Bot 0.839006D-20 -20.076235 -46.227240 Total V=0 0.472541D+13 12.674440 29.183976 Vib (Bot) 0.406904D-32 -32.390508 -74.581901 Vib (Bot) 1 0.626399D+00 -0.203149 -0.467768 Vib (Bot) 2 0.372571D+00 -0.428791 -0.987329 Vib (Bot) 3 0.351914D+00 -0.453563 -1.044368 Vib (Bot) 4 0.324963D+00 -0.488167 -1.124045 Vib (Bot) 5 0.284855D+00 -0.545376 -1.255774 Vib (V=0) 0.229175D+01 0.360167 0.829314 Vib (V=0) 1 0.130148D+01 0.114439 0.263504 Vib (V=0) 2 0.112355D+01 0.050591 0.116489 Vib (V=0) 3 0.111143D+01 0.045881 0.105645 Vib (V=0) 4 0.109632D+01 0.039938 0.091962 Vib (V=0) 5 0.107545D+01 0.031590 0.072739 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.260581D+08 7.415943 17.075839 Rotational 0.791281D+05 4.898330 11.278823 Title Card Required IR Spectrum 3333 1 1 1 1 1 1 11 2222 7 4 4 3 2 1 00 9 8 8 7 776 5544 3 2200 0 7 0 0 3 6 97 4 9 4 9 429 5075 0 5474 5 9 4 5 9 5 29 5 3 4 3 036 1477 3 X X X XX X X X X X X X X X X X X X X X X X X X X X X X X X X ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009733 -0.000031277 -0.000002572 2 6 -0.000273228 0.000203700 0.000038757 3 6 -0.000312079 0.000133378 -0.000033215 4 6 0.000021430 0.000024431 -0.000002897 5 6 0.000254507 -0.000222599 0.000036970 6 6 0.000317564 -0.000107324 -0.000035412 7 1 -0.000023798 -0.000023623 0.000001176 8 1 0.000008774 0.000031551 -0.000003272 9 1 0.000025519 0.000026127 0.000002478 10 1 -0.000008957 -0.000034364 -0.000002013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317564 RMS 0.000125194 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.647037D+00 2 -0.190222D+00 0.427504D+00 3 0.185716D-03 -0.238210D-03 0.719237D-01 4 -0.381107D+00 0.178858D-01 -0.367993D-04 0.661389D+00 5 0.732596D-01 -0.665151D-01 0.362774D-04 -0.186319D+00 0.480287D+00 6 -0.659720D-04 0.185201D-05 -0.491729D-01 0.227138D-03 -0.290161D-03 7 -0.351954D-01 0.938141D-02 -0.622162D-05 -0.732096D-01 -0.847172D-01 8 -0.105637D+00 0.341835D-01 -0.520271D-04 0.447834D-01 -0.962637D-01 9 0.481506D-04 -0.178964D-04 -0.313138D-02 -0.376284D-04 -0.148707D-04 10 -0.827961D-01 0.791085D-02 -0.310133D-04 0.585161D-01 0.634804D-01 11 0.791215D-02 -0.736473D-01 0.638791D-04 -0.515431D-01 -0.595351D-01 12 -0.322686D-04 0.651711D-04 0.202997D-01 0.521183D-04 0.546065D-04 13 0.585184D-01 -0.515511D-01 0.541859D-04 -0.688109D-01 -0.378970D-01 14 0.634786D-01 -0.595346D-01 0.469490D-04 -0.378948D-01 -0.278709D-01 15 -0.374610D-04 0.336190D-04 -0.312945D-02 0.855244D-05 0.228861D-04 16 -0.184653D+00 0.186763D+00 -0.137864D-03 -0.430168D-01 0.241512D-01 17 0.131376D+00 -0.263078D+00 0.127346D-03 0.897410D-01 0.227257D-01 18 -0.791532D-04 0.144845D-03 -0.491599D-01 -0.825101D-04 -0.889515D-05 19 -0.150927D-01 0.251921D-01 -0.242886D-04 -0.140734D+00 0.144323D+00 20 -0.614651D-02 0.397432D-02 -0.257052D-05 0.148117D+00 -0.238806D+00 21 0.356008D-05 0.117705D-05 0.273522D-02 -0.142574D-03 0.194050D-03 22 0.139892D-02 -0.155591D-02 0.000000D+00 -0.146485D-01 0.789371D-03 23 -0.878123D-03 -0.639510D-03 0.281894D-05 -0.262160D-01 -0.830268D-02 24 -0.134103D-05 0.782865D-05 0.345165D-02 0.474168D-05 0.113877D-04 25 0.923621D-03 -0.115106D-02 0.000000D+00 0.183098D-02 0.912624D-04 26 -0.183118D-02 -0.164048D-03 0.274782D-05 0.115476D-03 0.362738D-03 27 -0.467587D-05 0.000000D+00 0.344903D-02 0.774156D-05 -0.130585D-05 28 -0.903403D-02 -0.265284D-02 -0.227814D-05 -0.209973D-03 0.283827D-02 29 0.286882D-01 -0.208318D-02 0.127896D-04 0.133035D-02 -0.608197D-02 30 -0.165554D-04 0.122156D-05 0.273430D-02 0.000000D+00 -0.397460D-05 6 7 8 9 10 6 0.923121D-01 7 0.266876D-04 0.686896D+00 8 0.392571D-04 -0.171596D+00 0.454796D+00 9 -0.506631D-01 0.382205D-03 -0.308676D-03 0.923067D-01 10 -0.154482D-04 -0.184606D+00 0.131325D+00 -0.163236D-03 0.647081D+00 11 0.187236D-04 0.186703D+00 -0.263035D+00 0.230125D-03 -0.190196D+00 12 -0.313018D-02 -0.188994D-03 0.213661D-03 -0.491675D-01 0.362782D-03 13 0.000000D+00 -0.430194D-01 0.897394D-01 -0.661456D-04 -0.381198D+00 14 0.208406D-04 0.241496D-01 0.227284D-01 0.799698D-05 0.732938D-01 15 0.192363D-01 -0.326968D-04 0.564154D-05 0.131665D-01 -0.197702D-03 16 -0.280172D-04 -0.528978D-02 -0.123038D-02 -0.373118D-05 -0.351903D-01 17 0.278991D-04 -0.123256D-02 -0.913912D-01 0.673306D-04 -0.105643D+00 18 0.131665D-01 -0.625859D-05 0.765435D-04 0.192397D-01 0.723475D-04 19 -0.134408D-03 0.112070D-02 -0.171138D-01 0.617511D-05 0.923866D-03 20 0.189374D-03 0.989222D-02 -0.240712D-01 0.238543D-04 -0.183079D-02 21 -0.226244D-01 -0.118127D-04 0.116851D-04 0.925508D-02 0.335026D-05 22 -0.105920D-04 -0.340917D+00 0.325553D-01 -0.165866D-03 -0.903701D-02 23 -0.210674D-05 0.287616D-01 -0.386276D-01 0.216807D-04 0.286876D-01 24 0.925470D-02 -0.157705D-03 0.150031D-04 -0.226276D-01 -0.274166D-04 25 0.193479D-05 -0.641890D-02 -0.225368D-02 -0.100370D-05 -0.150931D-01 26 -0.280001D-05 -0.745578D-03 0.127720D-03 -0.464704D-05 -0.615085D-02 27 -0.379494D-02 -0.157787D-05 -0.351573D-05 -0.458366D-02 -0.657088D-05 28 -0.121154D-05 0.639975D-03 -0.572328D-03 0.108033D-05 0.139927D-02 29 -0.287850D-05 -0.596332D-03 0.155325D-02 -0.489787D-05 -0.876564D-03 30 -0.458401D-02 -0.362593D-05 0.242714D-05 -0.379472D-02 0.290734D-05 11 12 13 14 15 11 0.427458D+00 12 -0.332126D-03 0.719240D-01 13 0.179109D-01 -0.153206D-03 0.661459D+00 14 -0.665124D-01 0.379616D-04 -0.186424D+00 0.480154D+00 15 0.321418D-04 -0.491656D-01 0.353681D-03 -0.391220D-03 0.923021D-01 16 0.938119D-02 -0.143456D-04 -0.731683D-01 -0.846568D-01 0.704273D-04 17 0.341811D-01 -0.544898D-04 0.448546D-01 -0.961466D-01 0.559682D-04 18 -0.290178D-04 -0.313062D-02 -0.451953D-04 0.305582D-04 -0.506635D-01 19 -0.115226D-02 0.000000D+00 0.183050D-02 0.909412D-04 0.210504D-05 20 -0.165069D-03 0.000000D+00 0.114986D-03 0.362270D-03 -0.192613D-05 21 0.000000D+00 0.345201D-02 -0.619407D-05 0.000000D+00 -0.379568D-02 22 -0.265053D-02 -0.285771D-05 -0.209915D-03 0.283822D-02 0.000000D+00 23 -0.208069D-02 0.139271D-04 0.133195D-02 -0.608273D-02 0.371417D-05 24 0.621647D-05 0.273459D-02 0.000000D+00 0.285557D-05 -0.458448D-02 25 0.251907D-01 -0.246034D-04 -0.140753D+00 0.144336D+00 -0.159225D-03 26 0.397527D-02 -0.282961D-05 0.148135D+00 -0.238791D+00 0.230878D-03 27 0.882628D-05 0.273490D-02 -0.151537D-03 0.227956D-03 -0.226210D-01 28 -0.155594D-02 0.146744D-05 -0.146491D-01 0.788077D-03 -0.720158D-05 29 -0.639090D-03 0.329687D-05 -0.262147D-01 -0.830655D-02 0.829721D-05 30 0.000000D+00 0.344868D-02 0.148843D-04 0.170723D-04 0.925485D-02 16 17 18 19 20 16 0.686901D+00 17 -0.171737D+00 0.454725D+00 18 0.230264D-03 -0.261944D-03 0.922968D-01 19 -0.642016D-02 -0.225282D-02 0.459017D-05 0.157153D+00 20 -0.746343D-03 0.128252D-03 0.000000D+00 -0.149232D+00 0.256733D+00 21 0.486384D-05 0.000000D+00 -0.458411D-02 0.145421D-03 -0.206410D-03 22 0.639843D-03 -0.572590D-03 0.192729D-05 0.187095D-02 0.414698D-03 23 -0.596445D-03 0.155241D-02 -0.404883D-05 -0.713594D-03 0.169851D-02 24 0.338888D-05 -0.102159D-04 -0.379545D-02 0.407125D-05 -0.462286D-05 25 0.111767D-02 -0.171140D-01 0.134305D-04 -0.488653D-03 -0.261687D-03 26 0.988953D-02 -0.240727D-01 0.313558D-04 -0.261738D-03 -0.150622D-03 27 -0.112633D-04 0.240700D-04 0.925522D-02 -0.201999D-05 0.224672D-05 28 -0.340921D+00 0.325799D-01 -0.109442D-03 -0.163832D-03 -0.321582D-03 29 0.287816D-01 -0.386245D-01 0.215564D-04 0.112007D-02 0.297125D-03 30 -0.113722D-03 0.244219D-04 -0.226247D-01 -0.155368D-05 0.000000D+00 21 22 23 24 25 21 0.163031D-01 22 0.442932D-05 0.361075D+00 23 -0.586994D-05 -0.315124D-01 0.528160D-01 24 -0.715471D-02 0.176735D-03 -0.344264D-04 0.163079D-01 25 -0.138110D-05 -0.163854D-03 0.112006D-02 -0.121318D-05 0.157174D+00 26 0.371699D-05 -0.321596D-03 0.297151D-03 0.135111D-05 -0.149244D+00 27 0.441918D-02 0.000000D+00 0.115239D-05 0.199425D-02 0.169019D-03 28 0.000000D+00 -0.849252D-05 0.154141D-04 0.000000D+00 0.187117D-02 29 0.213076D-05 0.154610D-04 -0.630864D-03 0.462253D-05 -0.714187D-03 30 0.199425D-02 -0.200534D-05 0.315870D-05 0.441916D-02 0.379542D-05 26 27 28 29 30 26 0.256717D+00 27 -0.251975D-03 0.163002D-01 28 0.414881D-03 0.149221D-05 0.361076D+00 29 0.169850D-02 -0.784746D-05 -0.315339D-01 0.528172D-01 30 -0.779895D-05 -0.715322D-02 0.116656D-03 -0.370695D-04 0.163054D-01 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Force constants in internal coordinates: 1 2 3 4 5 1 0.462587D+00 2 0.144662D-01 0.462688D+00 3 0.378640D-01 -0.117337D-01 0.229285D+00 4 0.686603D-02 0.215421D-03 0.471404D-02 0.364224D+00 5 0.169256D-02 0.970230D-01 0.378625D-01 -0.172944D-02 0.462604D+00 6 -0.172840D-02 -0.694143D-03 0.471483D-02 0.896759D-03 0.686571D-02 7 0.970227D-01 0.169979D-02 -0.117319D-01 -0.694738D-03 0.144662D-01 8 -0.117359D-01 0.378672D-01 0.750427D-01 -0.344805D-03 -0.117377D-01 9 -0.694506D-03 -0.172973D-02 -0.344721D-03 0.161974D-04 0.215236D-03 10 0.214026D-03 0.686390D-02 -0.345534D-03 -0.131772D-03 -0.693909D-03 11 -0.165920D-01 -0.165960D-01 -0.336303D-01 0.568851D-02 0.609791D-01 12 -0.472628D-01 -0.245429D-01 -0.535921D-02 -0.974847D-02 -0.217715D-01 13 0.441533D-01 0.122415D-01 -0.180318D-01 0.839514D-02 0.123527D-01 14 0.310945D-02 0.123015D-01 0.233910D-01 0.135333D-02 0.941881D-02 15 -0.217696D-01 0.491972D-01 -0.535958D-02 0.502740D-02 -0.472671D-01 16 0.941731D-02 -0.264623D-01 0.233931D-01 -0.427651D-02 0.311043D-02 17 0.123523D-01 -0.227349D-01 -0.180335D-01 -0.750891D-03 0.441566D-01 18 0.609723D-01 0.609901D-01 -0.336319D-01 0.364783D-03 -0.165910D-01 19 0.491931D-01 -0.217668D-01 0.389919D-01 -0.162902D-03 -0.245410D-01 20 -0.227344D-01 0.123515D-01 -0.193485D-01 0.153288D-03 0.122395D-01 21 -0.264588D-01 0.941533D-02 -0.196434D-01 0.961460D-05 0.123015D-01 22 -0.245410D-01 -0.472817D-01 0.389891D-01 -0.116932D-02 0.491916D-01 23 0.122411D-01 0.441652D-01 -0.193482D-01 0.100938D-02 -0.227327D-01 24 0.122999D-01 0.311650D-02 -0.196409D-01 0.159946D-03 -0.264589D-01 25 0.177481D-05 -0.123821D-04 -0.132715D-04 -0.204166D-05 0.212055D-04 26 0.198909D-05 -0.971044D-05 0.762133D-05 0.000000D+00 0.150050D-04 27 -0.112768D-04 0.190657D-05 -0.113680D-04 0.000000D+00 0.119854D-04 28 -0.771552D-05 0.341673D-05 -0.713849D-05 0.000000D+00 0.869487D-05 29 0.161480D-04 0.000000D+00 0.115424D-04 0.197107D-05 0.171047D-04 30 0.177321D-04 0.803284D-05 0.603995D-05 0.250494D-05 0.000000D+00 31 0.000000D+00 -0.356779D-05 0.482837D-05 -0.260208D-05 0.200676D-04 32 0.238265D-05 0.394066D-05 0.000000D+00 -0.206821D-05 0.371267D-05 33 0.203089D-04 0.141155D-04 -0.102495D-04 0.000000D+00 0.000000D+00 34 0.174809D-04 0.651764D-05 0.000000D+00 0.000000D+00 0.115417D-04 35 0.164374D-04 0.189676D-04 -0.131648D-04 0.000000D+00 -0.947310D-05 36 0.969915D-05 0.168858D-04 -0.129005D-04 0.000000D+00 -0.526749D-05 37 0.254547D-05 0.170141D-04 -0.101776D-04 0.000000D+00 0.000000D+00 38 -0.216534D-05 0.186275D-05 -0.113346D-04 0.000000D+00 0.530243D-05 39 0.953639D-05 0.177291D-04 -0.916352D-05 0.000000D+00 -0.430953D-05 40 0.482557D-05 0.257781D-05 -0.103205D-04 0.000000D+00 0.000000D+00 6 7 8 9 10 6 0.364227D+00 7 0.214204D-03 0.462669D+00 8 -0.345616D-03 0.378688D-01 0.229158D+00 9 -0.131772D-03 0.686414D-02 0.471316D-02 0.364232D+00 10 0.162802D-04 -0.172869D-02 0.471400D-02 0.897009D-03 0.364231D+00 11 0.365914D-03 0.609833D-01 -0.336362D-01 0.364494D-03 0.569034D-02 12 0.502593D-02 0.491986D-01 0.389805D-01 -0.162850D-03 -0.117019D-02 13 -0.750833D-03 -0.227365D-01 -0.193437D-01 0.153257D-03 0.100933D-02 14 -0.427510D-02 -0.264621D-01 -0.196368D-01 0.959210D-05 0.160863D-03 15 -0.974895D-02 -0.245429D-01 0.389777D-01 -0.116969D-02 -0.163257D-03 16 0.136103D-02 0.122998D-01 -0.196344D-01 0.160092D-03 0.928775D-05 17 0.838792D-02 0.122431D-01 -0.193433D-01 0.100960D-02 0.153969D-03 18 0.569023D-02 -0.165968D-01 -0.336345D-01 0.568859D-02 0.365644D-03 19 -0.116981D-02 -0.472774D-01 -0.534356D-02 -0.974729D-02 0.502529D-02 20 0.100910D-02 0.441619D-01 -0.180419D-01 0.839513D-02 -0.750281D-03 21 0.160716D-03 0.311548D-02 0.233855D-01 0.135217D-02 -0.427500D-02 22 -0.163314D-03 -0.217648D-01 -0.534389D-02 0.502675D-02 -0.974782D-02 23 0.154001D-03 0.123510D-01 -0.180436D-01 -0.750333D-03 0.838793D-02 24 0.931256D-05 0.941380D-02 0.233875D-01 -0.427641D-02 0.135989D-02 25 0.133689D-05 0.144116D-04 -0.117353D-04 0.000000D+00 0.000000D+00 26 0.000000D+00 0.119170D-04 -0.684527D-05 0.000000D+00 0.000000D+00 27 0.000000D+00 0.225640D-04 -0.116870D-04 0.128285D-05 -0.194938D-05 28 0.000000D+00 0.158095D-04 0.724144D-05 0.000000D+00 0.000000D+00 29 0.000000D+00 0.187697D-05 -0.100531D-04 0.000000D+00 0.000000D+00 30 0.000000D+00 -0.295166D-05 -0.879184D-05 0.000000D+00 0.000000D+00 31 0.117194D-05 0.656506D-05 -0.115450D-04 0.000000D+00 0.000000D+00 32 0.000000D+00 0.173643D-05 -0.102838D-04 0.000000D+00 0.000000D+00 33 -0.118076D-05 -0.813705D-05 -0.127649D-04 0.000000D+00 0.000000D+00 34 0.000000D+00 -0.331361D-05 -0.130740D-04 0.000000D+00 0.000000D+00 35 0.000000D+00 -0.103218D-05 -0.118819D-04 -0.129475D-05 0.000000D+00 36 0.000000D+00 0.101910D-04 0.101582D-05 0.000000D+00 0.000000D+00 37 0.000000D+00 0.164277D-04 0.114110D-04 0.109954D-05 0.177686D-05 38 0.000000D+00 0.200823D-04 0.540627D-05 0.137785D-05 -0.238515D-05 39 0.000000D+00 0.000000D+00 0.536376D-05 0.000000D+00 0.231544D-05 40 0.000000D+00 0.349541D-05 0.000000D+00 0.000000D+00 -0.184657D-05 11 12 13 14 15 11 0.110310D+00 12 -0.432635D-01 0.746507D-01 13 0.222192D-01 -0.365137D-01 0.696191D-01 14 0.210443D-01 -0.381369D-01 -0.331054D-01 0.712423D-01 15 -0.360798D-01 -0.156124D-01 0.736668D-02 0.824574D-02 0.746481D-01 16 0.141906D-01 0.824671D-02 -0.332878D-02 -0.491793D-02 -0.381341D-01 17 0.218891D-01 0.736572D-02 -0.403791D-02 -0.332781D-02 -0.365140D-01 18 0.483743D-01 -0.360811D-01 0.218870D-01 0.141940D-01 -0.432601D-01 19 -0.360832D-01 0.171206D-01 -0.785018D-02 -0.927037D-02 0.318580D-02 20 0.218872D-01 -0.785033D-02 0.421965D-02 0.363068D-02 -0.710789D-02 21 0.141959D-01 -0.927022D-02 0.363052D-02 0.563970D-02 0.392209D-02 22 -0.432581D-01 0.318580D-02 -0.710898D-02 0.392318D-02 0.171185D-01 23 0.222176D-01 -0.710962D-02 0.741147D-02 -0.301850D-03 -0.785063D-02 24 0.210405D-01 0.392381D-02 -0.302489D-03 -0.362133D-02 -0.926782D-02 25 0.148983D-04 -0.507294D-05 0.302208D-05 -0.258296D-05 -0.127336D-04 26 0.556071D-05 0.452270D-05 -0.189198D-04 0.170657D-04 -0.123423D-04 27 0.143820D-04 0.164663D-05 -0.424037D-05 0.417065D-05 -0.135897D-04 28 0.516427D-05 0.000000D+00 -0.177422D-05 0.121661D-05 0.000000D+00 29 0.000000D+00 -0.129307D-05 0.417319D-05 0.130278D-05 -0.147587D-05 30 0.000000D+00 -0.232897D-05 0.627646D-05 0.000000D+00 -0.258110D-05 31 0.480392D-05 -0.465406D-05 -0.875641D-05 0.112491D-04 -0.270236D-05 32 0.553552D-05 -0.568996D-05 -0.665315D-05 0.894758D-05 -0.380759D-05 33 0.115377D-04 -0.118488D-04 0.394550D-05 0.707617D-05 -0.556881D-05 34 0.869505D-05 -0.110236D-04 0.183098D-05 0.978611D-05 -0.223427D-05 35 0.115513D-04 -0.149313D-04 0.859225D-05 0.410925D-05 0.152976D-05 36 0.757753D-05 -0.183783D-05 0.523381D-05 -0.216002D-05 0.000000D+00 37 0.000000D+00 0.667785D-05 0.192580D-05 -0.661731D-05 0.496134D-05 38 0.407884D-05 0.106152D-04 -0.269914D-05 -0.465497D-05 -0.676043D-05 39 0.000000D+00 -0.431640D-05 0.450939D-05 -0.121734D-05 0.798569D-05 40 0.535482D-05 0.000000D+00 0.000000D+00 0.000000D+00 -0.373607D-05 16 17 18 19 20 16 0.712425D-01 17 -0.331084D-01 0.696225D-01 18 0.210398D-01 0.222204D-01 0.110310D+00 19 0.392491D-02 -0.711071D-02 -0.432615D-01 0.746473D-01 20 -0.303582D-03 0.741147D-02 0.222164D-01 -0.365112D-01 0.696140D-01 21 -0.362133D-02 -0.300761D-03 0.210451D-01 -0.381360D-01 -0.331028D-01 22 -0.926797D-02 -0.785048D-02 -0.360819D-01 -0.156089D-01 0.736583D-02 23 0.363078D-02 0.421985D-02 0.218893D-01 0.736486D-02 -0.403768D-02 24 0.563719D-02 0.363062D-02 0.141925D-01 0.824409D-02 -0.332814D-02 25 0.668885D-05 0.574695D-05 0.112262D-04 -0.139445D-04 0.839782D-05 26 0.746743D-05 0.508861D-05 0.204931D-05 0.140611D-05 0.176302D-05 27 0.462543D-05 0.816144D-05 0.114230D-04 -0.126960D-04 0.545777D-05 28 -0.218561D-05 0.184126D-05 0.351827D-05 -0.120372D-04 0.445855D-05 29 0.000000D+00 0.316672D-05 0.000000D+00 0.591493D-05 0.000000D+00 30 0.448662D-05 -0.268396D-05 0.354821D-05 0.881032D-05 -0.286715D-05 31 0.000000D+00 0.447811D-05 0.260066D-05 -0.657960D-05 0.546516D-05 32 0.395730D-05 -0.137258D-05 0.669540D-05 -0.368421D-05 0.215692D-05 33 0.160741D-05 0.229295D-05 0.140860D-04 0.233767D-05 -0.248236D-05 34 0.742886D-05 -0.423354D-05 0.792682D-05 0.000000D+00 0.000000D+00 35 0.000000D+00 -0.174918D-05 0.147545D-04 -0.537801D-05 0.247666D-05 36 0.000000D+00 0.000000D+00 0.865139D-05 -0.130593D-05 -0.628768D-05 37 -0.473008D-05 0.000000D+00 0.000000D+00 -0.109178D-05 0.314352D-05 38 0.109292D-05 0.529857D-05 0.333038D-05 -0.247332D-05 0.468638D-05 39 -0.420694D-05 -0.260452D-05 0.459793D-05 -0.238480D-05 -0.366484D-05 40 0.161605D-05 0.221013D-05 0.705944D-05 -0.376634D-05 -0.212198D-05 21 22 23 24 25 21 0.712389D-01 22 0.824312D-02 0.746447D-01 23 -0.332718D-02 -0.365115D-01 0.696174D-01 24 -0.491594D-02 -0.381331D-01 -0.331059D-01 0.712390D-01 25 0.454155D-05 0.102069D-05 -0.361139D-05 0.402926D-05 0.117834D-01 26 -0.261199D-05 0.000000D+00 -0.166638D-05 0.156961D-05 0.440893D-03 27 0.686531D-05 -0.526256D-05 0.287489D-05 -0.183963D-05 -0.617548D-02 28 0.784632D-05 0.341485D-05 -0.168505D-04 0.158710D-04 -0.231601D-02 29 -0.546055D-05 0.599306D-05 0.185260D-05 -0.603345D-05 -0.831826D-02 30 -0.447298D-05 -0.444491D-05 0.431006D-05 0.000000D+00 -0.655974D-02 31 0.000000D+00 0.100914D-04 -0.255768D-05 -0.455832D-05 0.153595D-02 32 0.164019D-05 0.000000D+00 0.000000D+00 0.000000D+00 0.329447D-02 33 0.000000D+00 -0.146188D-04 0.835436D-05 0.423029D-05 -0.354019D-03 34 0.000000D+00 -0.225538D-05 0.521899D-05 -0.183584D-05 -0.237811D-02 35 0.000000D+00 -0.121538D-04 0.437911D-05 0.702015D-05 0.596179D-02 36 0.879673D-05 -0.114945D-04 0.258054D-05 0.945593D-05 0.503795D-03 37 0.000000D+00 -0.188051D-05 0.431442D-05 0.138204D-05 -0.299911D-02 38 0.000000D+00 -0.487575D-05 -0.774100D-05 0.106448D-04 -0.635184D-02 39 0.507556D-05 -0.285337D-05 0.621036D-05 0.000000D+00 0.174221D-02 40 0.435777D-05 -0.584861D-05 -0.584506D-05 0.859549D-05 -0.161052D-02 26 27 28 29 30 26 0.697295D-02 27 -0.231558D-02 0.117823D-01 28 -0.204815D-02 0.441026D-03 0.697476D-02 29 0.192048D-02 -0.299858D-02 0.186332D-02 0.138497D-01 30 0.657999D-03 0.174285D-02 -0.765360D-03 0.495537D-02 0.955259D-02 31 -0.375447D-02 -0.635201D-02 0.163060D-02 0.495437D-02 -0.131530D-02 32 -0.501696D-02 -0.161057D-02 -0.998075D-03 -0.393991D-02 0.328191D-02 33 -0.237852D-02 0.596132D-02 0.503851D-03 -0.831779D-02 0.153547D-02 34 -0.925374D-03 0.503844D-03 0.352951D-02 0.191968D-02 -0.375600D-02 35 0.503786D-03 -0.354369D-03 -0.237881D-02 -0.299907D-02 -0.635225D-02 36 0.352915D-02 -0.237923D-02 -0.925262D-03 0.186345D-02 0.163102D-02 37 0.186296D-02 -0.831705D-02 0.192067D-02 0.898934D-02 0.476573D-02 38 0.163064D-02 0.153517D-02 -0.375520D-02 0.476579D-02 0.694462D-02 39 -0.765153D-03 -0.655807D-02 0.657982D-03 0.476531D-02 -0.216928D-02 40 -0.997472D-03 0.329415D-02 -0.501789D-02 0.541755D-03 0.961378D-05 31 32 33 34 35 31 0.955062D-02 32 0.328095D-02 0.105028D-01 33 -0.655894D-02 0.329433D-02 0.117830D-01 34 0.657570D-03 -0.501812D-02 0.441691D-03 0.697451D-02 35 0.174277D-02 -0.161041D-02 -0.617549D-02 -0.231591D-02 0.117827D-01 36 -0.764935D-03 -0.997369D-03 -0.231569D-02 -0.204815D-02 0.440223D-03 37 0.476525D-02 0.541636D-03 -0.299862D-02 0.186283D-02 -0.831750D-02 38 -0.216928D-02 0.955555D-05 0.174230D-02 -0.765576D-03 -0.655886D-02 39 0.694367D-02 0.908727D-05 -0.635160D-02 0.163023D-02 0.153566D-02 40 0.914843D-05 -0.522993D-03 -0.161068D-02 -0.998179D-03 0.329429D-02 36 37 38 39 40 36 0.697320D-02 37 0.192148D-02 0.138484D-01 38 0.658420D-03 0.495488D-02 0.955066D-02 39 -0.375367D-02 0.495389D-02 -0.131472D-02 0.954869D-02 40 -0.501673D-02 -0.393965D-02 0.328105D-02 0.328008D-02 0.105008D-01 Leave Link 716 at Thu Nov 9 17:12:40 2017, MaxMem= 5637144576 cpu: 0.6 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Red2BG is reusing G-inverse. Internal Forces: Max 0.000302287 RMS 0.000116967 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 --- 0.00407 0.01184 0.01927 0.02042 0.02371 Eigenvalues --- 0.03846 0.04415 0.06483 0.09245 0.10004 Eigenvalues --- 0.10265 0.10354 0.14759 0.17487 0.18732 Eigenvalues --- 0.36262 0.36415 0.36480 0.36530 0.38298 Eigenvalues --- 0.42540 0.45477 0.55461 0.60063 Angle between quadratic step and forces= 42.40 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00041926 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000003 ITry= 1 IFail=0 DXMaxC= 7.56D-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 2.52921 -0.00030 0.00000 -0.00042 -0.00042 2.52879 R2 2.52914 -0.00029 0.00000 -0.00034 -0.00034 2.52879 R3 2.79331 0.00000 0.00000 -0.00022 -0.00022 2.79309 R4 2.04191 0.00001 0.00000 0.00005 0.00005 2.04196 R5 2.52921 -0.00030 0.00000 -0.00041 -0.00041 2.52879 R6 2.04191 0.00001 0.00000 0.00005 0.00005 2.04196 R7 2.52914 -0.00029 0.00000 -0.00035 -0.00035 2.52879 R8 2.79348 -0.00001 0.00000 -0.00040 -0.00040 2.79308 R9 2.04190 0.00001 0.00000 0.00006 0.00006 2.04196 R10 2.04191 0.00001 0.00000 0.00006 0.00006 2.04196 A1 2.19271 -0.00023 0.00000 -0.00076 -0.00076 2.19196 A2 2.04524 0.00011 0.00000 0.00037 0.00037 2.04561 A3 2.23346 -0.00009 0.00000 -0.00039 -0.00039 2.23307 A4 2.00448 -0.00002 0.00000 0.00002 0.00002 2.00451 A5 2.04525 0.00011 0.00000 0.00036 0.00036 2.04562 A6 2.00449 -0.00002 0.00000 0.00003 0.00003 2.00451 A7 2.23345 -0.00009 0.00000 -0.00039 -0.00039 2.23306 A8 2.19271 -0.00023 0.00000 -0.00076 -0.00076 2.19196 A9 2.04522 0.00011 0.00000 0.00039 0.00039 2.04561 A10 2.23355 -0.00009 0.00000 -0.00049 -0.00049 2.23307 A11 2.00441 -0.00002 0.00000 0.00009 0.00009 2.00451 A12 2.04523 0.00011 0.00000 0.00039 0.00039 2.04562 A13 2.23354 -0.00009 0.00000 -0.00049 -0.00049 2.23305 A14 2.00441 -0.00002 0.00000 0.00010 0.00010 2.00451 D1 0.00030 -0.00001 0.00000 -0.00030 -0.00030 0.00000 D2 3.14137 0.00000 0.00000 0.00022 0.00022 3.14159 D3 0.00025 -0.00001 0.00000 -0.00026 -0.00026 -0.00000 D4 3.14137 0.00000 0.00000 0.00023 0.00023 3.14159 D5 -0.00056 0.00002 0.00000 0.00056 0.00056 -0.00000 D6 3.14120 0.00001 0.00000 0.00040 0.00040 3.14159 D7 3.14149 0.00001 0.00000 0.00010 0.00010 -3.14159 D8 0.00006 -0.00000 0.00000 -0.00006 -0.00006 -0.00000 D9 0.00025 -0.00001 0.00000 -0.00025 -0.00025 0.00000 D10 -3.14153 0.00000 0.00000 -0.00006 -0.00006 -3.14159 D11 0.00031 -0.00001 0.00000 -0.00031 -0.00031 -0.00000 D12 -3.14152 0.00000 0.00000 -0.00007 -0.00007 3.14159 D13 -0.00057 0.00002 0.00000 0.00057 0.00057 0.00000 D14 3.14145 0.00001 0.00000 0.00015 0.00015 -3.14159 D15 3.14123 0.00001 0.00000 0.00036 0.00036 3.14159 D16 0.00006 -0.00000 0.00000 -0.00006 -0.00006 0.00000 Item Value Threshold Converged? Maximum Force 0.000302 0.000450 YES RMS Force 0.000117 0.000300 YES Maximum Displacement 0.000756 0.001800 YES RMS Displacement 0.000419 0.001200 YES Predicted change in Energy=-5.927156D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3384 -DE/DX = -0.0003 ! ! R2 R(1,6) 1.3384 -DE/DX = -0.0003 ! ! R3 R(2,3) 1.4782 -DE/DX = 0.0 ! ! R4 R(2,7) 1.0805 -DE/DX = 0.0 ! ! R5 R(3,4) 1.3384 -DE/DX = -0.0003 ! ! R6 R(3,8) 1.0805 -DE/DX = 0.0 ! ! R7 R(4,5) 1.3384 -DE/DX = -0.0003 ! ! R8 R(5,6) 1.4782 -DE/DX = 0.0 ! ! R9 R(5,9) 1.0805 -DE/DX = 0.0 ! ! R10 R(6,10) 1.0805 -DE/DX = 0.0 ! ! A1 A(2,1,6) 125.6332 -DE/DX = -0.0002 ! ! A2 A(1,2,3) 117.1839 -DE/DX = 0.0001 ! ! A3 A(1,2,7) 127.9678 -DE/DX = -0.0001 ! ! A4 A(3,2,7) 114.8484 -DE/DX = 0.0 ! ! A5 A(2,3,4) 117.1844 -DE/DX = 0.0001 ! ! A6 A(2,3,8) 114.8485 -DE/DX = 0.0 ! ! A7 A(4,3,8) 127.9671 -DE/DX = -0.0001 ! ! A8 A(3,4,5) 125.6332 -DE/DX = -0.0002 ! ! A9 A(4,5,6) 117.1824 -DE/DX = 0.0001 ! ! A10 A(4,5,9) 127.9733 -DE/DX = -0.0001 ! ! A11 A(6,5,9) 114.8443 -DE/DX = 0.0 ! ! A12 A(1,6,5) 117.183 -DE/DX = 0.0001 ! ! A13 A(1,6,10) 127.9725 -DE/DX = -0.0001 ! ! A14 A(5,6,10) 114.8445 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0174 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 179.9871 -DE/DX = 0.0 ! ! D3 D(2,1,6,5) 0.0146 -DE/DX = 0.0 ! ! D4 D(2,1,6,10) 179.987 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -0.0322 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) 179.9773 -DE/DX = 0.0 ! ! D7 D(7,2,3,4) -180.0059 -DE/DX = 0.0 ! ! D8 D(7,2,3,8) 0.0036 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) 0.0143 -DE/DX = 0.0 ! ! D10 D(8,3,4,5) -179.9966 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) 0.0177 -DE/DX = 0.0 ! ! D12 D(3,4,5,9) 180.004 -DE/DX = 0.0 ! ! D13 D(4,5,6,1) -0.0324 -DE/DX = 0.0 ! ! D14 D(4,5,6,10) -180.0084 -DE/DX = 0.0 ! ! D15 D(9,5,6,1) 179.9794 -DE/DX = 0.0 ! ! D16 D(9,5,6,10) 0.0034 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Nov 9 17:12:40 2017, MaxMem= 5637144576 cpu: 0.2 elap: 0.1 (Enter /usr/software/gaussian16/g16.revA03_legacy/g16/l9999.exe) ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.310214D-04 0.788484D-04 0.263010D-03 x -0.264134D-04 -0.671361D-04 -0.223942D-03 y 0.162683D-04 0.413499D-04 0.137928D-03 z 0.000000D+00 0.000000D+00 0.000000D+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 0.732376D+02 0.108527D+02 0.120752D+02 aniso 0.571164D+02 0.846378D+01 0.941722D+01 xx 0.853841D+02 0.126526D+02 0.140779D+02 yx 0.989862D+01 0.146682D+01 0.163206D+01 yy 0.968087D+02 0.143456D+02 0.159616D+02 zx 0.640730D-02 0.949463D-03 0.105642D-02 zy -0.373148D-01 -0.552948D-02 -0.615238D-02 zz 0.375199D+02 0.555988D+01 0.618620D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -1.04075132 -1.10277054 1.30934092 6 0.03087586 -0.33127764 -0.84781163 6 1.47922987 2.05595599 -0.77073311 6 1.60480330 3.26010183 1.44988620 6 0.53260745 2.48906386 3.60683825 6 -0.91468676 0.10097133 3.53007235 1 -0.02418525 -1.24290676 -2.67408956 1 2.31388464 2.61101148 -2.54968100 1 0.58735430 3.40072812 5.43310043 1 -1.74900142 -0.45414149 5.30915775 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.318683D-04 0.810011D-04 0.270191D-03 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.318683D-04 0.810011D-04 0.270191D-03 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 0.732376D+02 0.108527D+02 0.120752D+02 aniso 0.571164D+02 0.846378D+01 0.941722D+01 xx 0.568468D+02 0.842382D+01 0.937276D+01 yx 0.279466D+02 0.414125D+01 0.460776D+01 yy 0.854024D+02 0.126553D+02 0.140810D+02 zx -0.769553D+01 -0.114036D+01 -0.126882D+01 zy 0.547226D+01 0.810905D+00 0.902253D+00 zz 0.774636D+02 0.114789D+02 0.127720D+02 ---------------------------------------------------------------------- 1\1\GINC-CUB-0-1\Freq\RB3LYP\def2TZVP\C6H4\DSMALL\09-Nov-2017\0\\#P Ge om=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/def2TZVP Freq\\Title Card Required\\0,1\C,-1.0180770744,-0.295723994,0.000102301\C,0.31870 32107,-0.3615342444,0.0002895006\C,1.057831141,0.918554698,-0.00000574 76\C,0.332548376,2.0433987868,-0.0011059246\C,-1.0041938128,2.10924096 65,-0.0016897311\C,-1.7433679855,0.8290714105,-0.0006597532\H,0.940775 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WE ARE ALWAYS AT THE BRINK OF THE KNOWN, WE ALWAYS FEEL FORWARD FOR WHAT IS HOPED. EVERY JUDGEMENT IN SCIENCE STANDS ON THE EDGE OF ERROR, AND IS PERSONAL. SCIENCE IS A TRIBUTE TO WHAT WE CAN KNOW ALTHOUGH WE ARE FALLIBLE. -- J. BRONOWSKI Job cpu time: 0 days 1 hours 1 minutes 31.0 seconds. Elapsed time: 0 days 0 hours 5 minutes 9.2 seconds. File lengths (MBytes): RWF= 43 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Thu Nov 9 17:12:40 2017.