Entering Gaussian System, Link 0=g09 Input=H2CO.inp Output=H2CO.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-104314.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 104315. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 4-Apr-2019 ****************************************** %nproc=24 Will use up to 24 processors via shared memory. %mem=100GB ----------------------------------------- #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint ----------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Thu Apr 4 18:50:39 2019, MaxMem= 13421772800 cpu: 1.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O C 1 RCO H 2 RH 1 THETA H 2 RH 1 THETA 3 180. 0 Variables: RCO 1.19996 THETA 122.47953 RH 1.11087 NAtoms= 4 NQM= 4 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 IAtWgt= 16 12 1 1 AtmWgt= 15.9949146 12.0000000 1.0078250 1.0078250 NucSpn= 0 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 AtZNuc= 8.0000000 6.0000000 1.0000000 1.0000000 Leave Link 101 at Thu Apr 4 18:50:39 2019, MaxMem= 13421772800 cpu: 1.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.199960 3 1 0 0.937109 0.000000 1.796494 4 1 0 -0.937109 0.000000 1.796494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 C 1.199960 0.000000 3 H 2.026219 1.110868 0.000000 4 H 2.026219 1.110868 1.874219 0.000000 Stoichiometry CH2O Framework group C2V[C2(CO),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.674547 2 6 0 0.000000 0.000000 -0.525413 3 1 0 0.000000 0.937109 -1.121947 4 1 0 0.000000 -0.937109 -1.121947 --------------------------------------------------------------------- Rotational constants (GHZ): 285.5101038 38.9857334 34.3018908 Leave Link 202 at Thu Apr 4 18:50:40 2019, MaxMem= 13421772800 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: Aug-CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 4 primitive shells out of 64 were deleted. AO basis set (Overlap normalization): Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.274708188799 0.1172000000D+05 0.7118644339D-03 0.1759000000D+04 0.5485201992D-02 0.4008000000D+03 0.2790992963D-01 0.1137000000D+03 0.1051332075D+00 0.3703000000D+02 0.2840024898D+00 0.1327000000D+02 0.4516739459D+00 0.5025000000D+01 0.2732081255D+00 Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.274708188799 0.1172000000D+05 0.7690300460D-05 0.4008000000D+03 0.3134845790D-03 0.1137000000D+03 -0.2966148530D-02 0.3703000000D+02 -0.1087535430D-01 0.1327000000D+02 -0.1207538168D+00 0.5025000000D+01 -0.1062752639D+00 0.1013000000D+01 0.1095975478D+01 Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.274708188799 0.3023000000D+00 0.1000000000D+01 Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.274708188799 0.7896000000D-01 0.1000000000D+01 Atom O1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 1.274708188799 0.1770000000D+02 0.6267916628D-01 0.3854000000D+01 0.3335365659D+00 0.1046000000D+01 0.7412396416D+00 Atom O1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 1.274708188799 0.2753000000D+00 0.1000000000D+01 Atom O1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.274708188799 0.6856000000D-01 0.1000000000D+01 Atom O1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.274708188799 0.1185000000D+01 0.1000000000D+01 Atom O1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 1.274708188799 0.3320000000D+00 0.1000000000D+01 Atom C2 Shell 10 S 7 bf 24 - 24 0.000000000000 0.000000000000 -0.992886712345 0.6665000000D+04 0.6935163173D-03 0.1000000000D+04 0.5341502433D-02 0.2280000000D+03 0.2713667141D-01 0.6471000000D+02 0.1019923853D+00 0.2106000000D+02 0.2755086365D+00 0.7495000000D+01 0.4510864331D+00 0.2797000000D+01 0.2875657448D+00 Atom C2 Shell 11 S 7 bf 25 - 25 0.000000000000 0.000000000000 -0.992886712345 0.6665000000D+04 0.7733547404D-05 0.2280000000D+03 0.2780721367D-03 0.6471000000D+02 -0.2578756542D-02 0.2106000000D+02 -0.8950876838D-02 0.7495000000D+01 -0.1060588547D+00 0.2797000000D+01 -0.1315176856D+00 0.5215000000D+00 0.1099486598D+01 Atom C2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 -0.992886712345 0.1596000000D+00 0.1000000000D+01 Atom C2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 -0.992886712345 0.4690000000D-01 0.1000000000D+01 Atom C2 Shell 14 P 3 bf 28 - 30 0.000000000000 0.000000000000 -0.992886712345 0.9439000000D+01 0.5697925159D-01 0.2002000000D+01 0.3132072115D+00 0.5456000000D+00 0.7603767417D+00 Atom C2 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 -0.992886712345 0.1517000000D+00 0.1000000000D+01 Atom C2 Shell 16 P 1 bf 34 - 36 0.000000000000 0.000000000000 -0.992886712345 0.4041000000D-01 0.1000000000D+01 Atom C2 Shell 17 D 1 bf 37 - 41 0.000000000000 0.000000000000 -0.992886712345 0.5500000000D+00 0.1000000000D+01 Atom C2 Shell 18 D 1 bf 42 - 46 0.000000000000 0.000000000000 -0.992886712345 0.1510000000D+00 0.1000000000D+01 Atom H3 Shell 19 S 3 bf 47 - 47 0.000000000000 1.770880095692 -2.120172618162 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H3 Shell 20 S 1 bf 48 - 48 0.000000000000 1.770880095692 -2.120172618162 0.1220000000D+00 0.1000000000D+01 Atom H3 Shell 21 S 1 bf 49 - 49 0.000000000000 1.770880095692 -2.120172618162 0.2974000000D-01 0.1000000000D+01 Atom H3 Shell 22 P 1 bf 50 - 52 0.000000000000 1.770880095692 -2.120172618162 0.7270000000D+00 0.1000000000D+01 Atom H3 Shell 23 P 1 bf 53 - 55 0.000000000000 1.770880095692 -2.120172618162 0.1410000000D+00 0.1000000000D+01 Atom H4 Shell 24 S 3 bf 56 - 56 0.000000000000 -1.770880095692 -2.120172618162 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H4 Shell 25 S 1 bf 57 - 57 0.000000000000 -1.770880095692 -2.120172618162 0.1220000000D+00 0.1000000000D+01 Atom H4 Shell 26 S 1 bf 58 - 58 0.000000000000 -1.770880095692 -2.120172618162 0.2974000000D-01 0.1000000000D+01 Atom H4 Shell 27 P 1 bf 59 - 61 0.000000000000 -1.770880095692 -2.120172618162 0.7270000000D+00 0.1000000000D+01 Atom H4 Shell 28 P 1 bf 62 - 64 0.000000000000 -1.770880095692 -2.120172618162 0.1410000000D+00 0.1000000000D+01 There are 33 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 17 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 108 primitive gaussians, 68 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.3451521897 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Thu Apr 4 18:50:40 2019, MaxMem= 13421772800 cpu: 1.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/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. One-electron integral symmetry used in STVInt NBasis= 64 RedAO= T EigKep= 8.93D-04 NBF= 29 6 12 17 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 29 6 12 17 Leave Link 302 at Thu Apr 4 18:50:40 2019, MaxMem= 13421772800 cpu: 3.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Apr 4 18:50:40 2019, MaxMem= 13421772800 cpu: 0.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 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 Petite list used in FoFCou. Harris En= -113.952908899702 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) The electronic state of the initial guess is 1-A1. Leave Link 401 at Thu Apr 4 18:50:40 2019, MaxMem= 13421772800 cpu: 4.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=3059080. IVT= 34722 IEndB= 34722 NGot= 13421772800 MDV= 13420593309 LenX= 13420593309 LenY= 13420588244 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. 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= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -113.827517146504 DIIS: error= 3.75D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -113.827517146504 IErMin= 1 ErrMin= 3.75D-02 ErrMax= 3.75D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.22D-02 BMatP= 9.22D-02 IDIUse=3 WtCom= 6.25D-01 WtEn= 3.75D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.427 Goal= None Shift= 0.000 GapD= 0.427 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=7.17D-03 MaxDP=9.18D-02 OVMax= 1.06D-01 Cycle 2 Pass 1 IDiag 1: E= -113.869152349097 Delta-E= -0.041635202593 Rises=F Damp=F DIIS: error= 2.21D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -113.869152349097 IErMin= 2 ErrMin= 2.21D-02 ErrMax= 2.21D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-02 BMatP= 9.22D-02 IDIUse=3 WtCom= 7.79D-01 WtEn= 2.21D-01 Coeff-Com: 0.282D+00 0.718D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.219D+00 0.781D+00 Gap= 0.500 Goal= None Shift= 0.000 RMSDP=1.76D-03 MaxDP=4.35D-02 DE=-4.16D-02 OVMax= 5.54D-02 Cycle 3 Pass 1 IDiag 1: E= -113.882674664633 Delta-E= -0.013522315537 Rises=F Damp=F DIIS: error= 9.92D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -113.882674664633 IErMin= 3 ErrMin= 9.92D-03 ErrMax= 9.92D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-03 BMatP= 2.20D-02 IDIUse=3 WtCom= 9.01D-01 WtEn= 9.92D-02 Coeff-Com: -0.207D-01 0.265D+00 0.755D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.187D-01 0.239D+00 0.780D+00 Gap= 0.474 Goal= None Shift= 0.000 RMSDP=5.71D-04 MaxDP=1.58D-02 DE=-1.35D-02 OVMax= 2.22D-02 Cycle 4 Pass 1 IDiag 1: E= -113.885218716000 Delta-E= -0.002544051367 Rises=F Damp=F DIIS: error= 1.59D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -113.885218716000 IErMin= 4 ErrMin= 1.59D-03 ErrMax= 1.59D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.90D-05 BMatP= 3.60D-03 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.59D-02 Coeff-Com: -0.128D-01 0.149D-01 0.180D+00 0.818D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.126D-01 0.147D-01 0.177D+00 0.821D+00 Gap= 0.473 Goal= None Shift= 0.000 RMSDP=1.14D-04 MaxDP=2.27D-03 DE=-2.54D-03 OVMax= 3.19D-03 Cycle 5 Pass 1 IDiag 1: E= -113.885310189756 Delta-E= -0.000091473756 Rises=F Damp=F DIIS: error= 3.43D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -113.885310189756 IErMin= 5 ErrMin= 3.43D-04 ErrMax= 3.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-06 BMatP= 9.90D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.43D-03 Coeff-Com: 0.312D-02-0.179D-01-0.775D-01-0.162D+00 0.125D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.311D-02-0.179D-01-0.772D-01-0.162D+00 0.125D+01 Gap= 0.473 Goal= None Shift= 0.000 RMSDP=4.85D-05 MaxDP=1.05D-03 DE=-9.15D-05 OVMax= 1.57D-03 Cycle 6 Pass 1 IDiag 1: E= -113.885318237475 Delta-E= -0.000008047718 Rises=F Damp=F DIIS: error= 1.18D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -113.885318237475 IErMin= 6 ErrMin= 1.18D-04 ErrMax= 1.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-07 BMatP= 2.91D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03 Coeff-Com: -0.532D-03 0.490D-02 0.224D-01 0.297D-03-0.433D+00 0.141D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.531D-03 0.490D-02 0.224D-01 0.296D-03-0.432D+00 0.141D+01 Gap= 0.474 Goal= None Shift= 0.000 RMSDP=1.75D-05 MaxDP=3.61D-04 DE=-8.05D-06 OVMax= 6.65D-04 Cycle 7 Pass 1 IDiag 1: E= -113.885319337391 Delta-E= -0.000001099916 Rises=F Damp=F DIIS: error= 3.23D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -113.885319337391 IErMin= 7 ErrMin= 3.23D-05 ErrMax= 3.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-08 BMatP= 3.61D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-03 0.126D-03 0.112D-02 0.643D-02 0.560D-01-0.607D+00 Coeff-Com: 0.154D+01 Coeff: -0.122D-03 0.126D-03 0.112D-02 0.643D-02 0.560D-01-0.607D+00 Coeff: 0.154D+01 Gap= 0.474 Goal= None Shift= 0.000 RMSDP=7.97D-06 MaxDP=1.46D-04 DE=-1.10D-06 OVMax= 3.04D-04 Cycle 8 Pass 1 IDiag 1: E= -113.885319473239 Delta-E= -0.000000135848 Rises=F Damp=F DIIS: error= 5.21D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -113.885319473239 IErMin= 8 ErrMin= 5.21D-06 ErrMax= 5.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-09 BMatP= 4.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.689D-04-0.349D-03-0.150D-02-0.391D-02 0.643D-02 0.154D+00 Coeff-Com: -0.593D+00 0.144D+01 Coeff: 0.689D-04-0.349D-03-0.150D-02-0.391D-02 0.643D-02 0.154D+00 Coeff: -0.593D+00 0.144D+01 Gap= 0.474 Goal= None Shift= 0.000 RMSDP=1.27D-06 MaxDP=2.07D-05 DE=-1.36D-07 OVMax= 4.15D-05 Cycle 9 Pass 1 IDiag 1: E= -113.885319476448 Delta-E= -0.000000003209 Rises=F Damp=F DIIS: error= 7.27D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -113.885319476448 IErMin= 9 ErrMin= 7.27D-07 ErrMax= 7.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-11 BMatP= 1.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-04 0.117D-03 0.546D-03 0.109D-02-0.487D-02-0.311D-01 Coeff-Com: 0.154D+00-0.490D+00 0.137D+01 Coeff: -0.205D-04 0.117D-03 0.546D-03 0.109D-02-0.487D-02-0.311D-01 Coeff: 0.154D+00-0.490D+00 0.137D+01 Gap= 0.474 Goal= None Shift= 0.000 RMSDP=1.72D-07 MaxDP=3.51D-06 DE=-3.21D-09 OVMax= 4.23D-06 Cycle 10 Pass 1 IDiag 1: E= -113.885319476503 Delta-E= -0.000000000055 Rises=F Damp=F DIIS: error= 1.34D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -113.885319476503 IErMin=10 ErrMin= 1.34D-07 ErrMax= 1.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-13 BMatP= 2.66D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.298D-05-0.178D-04-0.890D-04-0.152D-03 0.938D-03 0.411D-02 Coeff-Com: -0.231D-01 0.835D-01-0.332D+00 0.127D+01 Coeff: 0.298D-05-0.178D-04-0.890D-04-0.152D-03 0.938D-03 0.411D-02 Coeff: -0.231D-01 0.835D-01-0.332D+00 0.127D+01 Gap= 0.474 Goal= None Shift= 0.000 RMSDP=3.03D-08 MaxDP=3.84D-07 DE=-5.50D-11 OVMax= 5.80D-07 Cycle 11 Pass 1 IDiag 1: E= -113.885319476502 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.34D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -113.885319476503 IErMin=11 ErrMin= 1.34D-08 ErrMax= 1.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-14 BMatP= 4.06D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-06 0.671D-06 0.605D-05 0.301D-05-0.989D-04 0.100D-03 Coeff-Com: 0.436D-03-0.359D-02 0.254D-01-0.203D+00 0.118D+01 Coeff: -0.136D-06 0.671D-06 0.605D-05 0.301D-05-0.989D-04 0.100D-03 Coeff: 0.436D-03-0.359D-02 0.254D-01-0.203D+00 0.118D+01 Gap= 0.474 Goal= None Shift= 0.000 RMSDP=3.53D-09 MaxDP=4.54D-08 DE= 8.53D-14 OVMax= 7.33D-08 SCF Done: E(ROHF) = -113.885319477 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0019 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 1.136744677838D+02 PE=-3.310156721548D+02 EE= 7.211073270482D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Thu Apr 4 18:50:41 2019, MaxMem= 13421772800 cpu: 14.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 1.12D-04 Largest core mixing into a valence orbital is 3.71D-05 Largest valence mixing into a core orbital is 1.12D-04 Largest core mixing into a valence orbital is 3.71D-05 Range of M.O.s used for correlation: 3 64 NBasis= 64 NAE= 8 NBE= 8 NFC= 2 NFV= 0 NROrb= 62 NOA= 6 NOB= 6 NVA= 56 NVB= 56 **** Warning!!: The largest alpha MO coefficient is 0.11305203D+02 **** Warning!!: The largest beta MO coefficient is 0.11305203D+02 Singles contribution to E2= -0.2708425046D-15 Leave Link 801 at Thu Apr 4 18:50:41 2019, MaxMem= 13421772800 cpu: 5.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 6 LenV= 13421518989 LASXX= 172357 LTotXX= 172357 LenRXX= 357136 LTotAB= 184779 MaxLAS= 708660 LenRXY= 0 NonZer= 529493 LenScr= 1441792 LnRSAI= 708660 LnScr1= 1572864 LExtra= 0 Total= 4080452 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 JobTyp=1 Pass 1: I= 1 to 6. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. ModeAB= 4 MOrb= 6 LenV= 13421518989 LASXX= 172357 LTotXX= 172357 LenRXX= 322549 LTotAB= 150192 MaxLAS= 708660 LenRXY= 0 NonZer= 494906 LenScr= 1441792 LnRSAI= 708660 LnScr1= 1572864 LExtra= 0 Total= 4045865 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 JobTyp=2 Pass 1: I= 1 to 6. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1300873024D-01 E2= -0.4146310416D-01 alpha-beta T2 = 0.7890907892D-01 E2= -0.2497817741D+00 beta-beta T2 = 0.1300873024D-01 E2= -0.4146310416D-01 ANorm= 0.1051154860D+01 E2 = -0.3327079824D+00 EUMP2 = -0.11421802745887D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.11388531948D+03 E(PMP2)= -0.11421802746D+03 Leave Link 804 at Thu Apr 4 18:50:42 2019, MaxMem= 13421772800 cpu: 9.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 13421772800. Frozen-core window: NFC= 2 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2991770. 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= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. MP4(R+Q)= 0.13599040D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 6.7998560D-02 conv= 1.00D-05. RLE energy= -0.3268036165 E3= -0.75880001D-02 EROMP3= -0.11422561546D+03 E4(SDQ)= -0.78045284D-02 ROMP4(SDQ)= -0.11423341999D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.32669694 E(Corr)= -114.21201642 NORM(A)= 0.10488662D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 4.1399750D-01 conv= 1.00D-05. RLE energy= -0.3282984470 DE(Corr)= -0.33371977 E(CORR)= -114.21903924 Delta=-7.02D-03 NORM(A)= 0.10492958D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 3.3739901D-01 conv= 1.00D-05. RLE energy= -0.3360089816 DE(Corr)= -0.33602989 E(CORR)= -114.22134936 Delta=-2.31D-03 NORM(A)= 0.10529136D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 2.2583475D-01 conv= 1.00D-05. RLE energy= -0.3497825648 DE(Corr)= -0.33960971 E(CORR)= -114.22492919 Delta=-3.58D-03 NORM(A)= 0.10642602D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 6.5173813D-02 conv= 1.00D-05. RLE energy= -0.3457826519 DE(Corr)= -0.34901838 E(CORR)= -114.23433786 Delta=-9.41D-03 NORM(A)= 0.10607122D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 2.9300557D-02 conv= 1.00D-05. RLE energy= -0.3471419820 DE(Corr)= -0.34618216 E(CORR)= -114.23150164 Delta= 2.84D-03 NORM(A)= 0.10621248D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 1.9021909D-03 conv= 1.00D-05. RLE energy= -0.3471377176 DE(Corr)= -0.34714630 E(CORR)= -114.23246578 Delta=-9.64D-04 NORM(A)= 0.10621390D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 9.5362893D-04 conv= 1.00D-05. RLE energy= -0.3471395251 DE(Corr)= -0.34714313 E(CORR)= -114.23246260 Delta= 3.17D-06 NORM(A)= 0.10621377D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 3.0488761D-04 conv= 1.00D-05. RLE energy= -0.3471389323 DE(Corr)= -0.34713691 E(CORR)= -114.23245638 Delta= 6.22D-06 NORM(A)= 0.10621391D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 8.9222039D-05 conv= 1.00D-05. RLE energy= -0.3471385866 DE(Corr)= -0.34713877 E(CORR)= -114.23245825 Delta=-1.86D-06 NORM(A)= 0.10621392D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 4.4925039D-05 conv= 1.00D-05. RLE energy= -0.3471387960 DE(Corr)= -0.34713852 E(CORR)= -114.23245799 Delta= 2.54D-07 NORM(A)= 0.10621394D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 1.3900828D-05 conv= 1.00D-05. RLE energy= -0.3471386952 DE(Corr)= -0.34713870 E(CORR)= -114.23245817 Delta=-1.78D-07 NORM(A)= 0.10621395D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 36 NAA= 15 NBB= 15. Norm of the A-vectors is 5.3945314D-06 conv= 1.00D-05. RLE energy= -0.3471387724 DE(Corr)= -0.34713877 E(CORR)= -114.23245825 Delta=-7.93D-08 NORM(A)= 0.10621395D+01 CI/CC converged in 13 iterations to DelEn=-7.93D-08 Conv= 1.00D-07 ErrA1= 5.39D-06 Conv= 1.00D-05 Largest amplitude= 6.23D-02 Time for triples= 2984.46 seconds. T4(CCSD)= -0.13022088D-01 T5(CCSD)= 0.10962709D-02 CCSD(T)= -0.11424438407D+03 Discarding MO integrals. Leave Link 913 at Thu Apr 4 18:53:07 2019, MaxMem= 13421772800 cpu: 3350.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) Virtual (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (A2) (B2) (A1) (B1) (B1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.58955 -11.35355 -1.41638 -0.86934 -0.69278 Alpha occ. eigenvalues -- -0.65648 -0.54097 -0.44082 Alpha virt. eigenvalues -- 0.03294 0.05111 0.06950 0.08952 0.14925 Alpha virt. eigenvalues -- 0.15453 0.16005 0.21956 0.25799 0.26661 Alpha virt. eigenvalues -- 0.26773 0.32362 0.34318 0.35343 0.44349 Alpha virt. eigenvalues -- 0.45084 0.46811 0.51228 0.55272 0.55530 Alpha virt. eigenvalues -- 0.59281 0.62048 0.64925 0.68198 0.75287 Alpha virt. eigenvalues -- 0.84091 0.90493 0.98724 1.05393 1.21231 Alpha virt. eigenvalues -- 1.21955 1.22918 1.26975 1.42033 1.49120 Alpha virt. eigenvalues -- 1.49237 1.62172 1.63625 1.81842 1.82281 Alpha virt. eigenvalues -- 1.95003 1.95900 2.07644 2.15183 2.20607 Alpha virt. eigenvalues -- 2.21077 2.36577 2.55261 2.64856 2.93178 Alpha virt. eigenvalues -- 3.29579 3.68791 3.69889 3.73708 3.88910 Alpha virt. eigenvalues -- 4.06019 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -20.58955 -11.35355 -1.41638 -0.86934 -0.69278 1 1 O 1S 0.99729 -0.00038 -0.19642 0.08590 0.00000 2 2S 0.01692 0.00068 0.40641 -0.19166 0.00000 3 3S -0.01114 -0.00115 0.41520 -0.26839 0.00000 4 4S -0.00536 -0.00007 0.02651 -0.05163 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 0.34627 7 5PZ -0.00187 -0.00057 -0.13836 -0.15409 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 0.22775 10 6PZ 0.00377 0.00217 -0.03770 -0.09710 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.01299 13 7PZ 0.00126 0.00011 0.00195 0.00874 0.00000 14 8D 0 0.00027 0.00039 0.01848 0.00624 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.01813 17 8D+2 -0.00019 0.00005 -0.00002 0.00131 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 -0.00073 -0.00137 -0.00850 0.01504 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.01888 22 9D+2 -0.00004 0.00009 -0.00052 -0.00209 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 C 1S 0.00014 0.99772 -0.10656 -0.15715 0.00000 25 2S 0.00068 0.02053 0.21844 0.33659 0.00000 26 3S 0.00657 -0.01966 0.08542 0.18717 0.00000 27 4S 0.00299 -0.00573 -0.00265 -0.00824 0.00000 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 5PY 0.00000 0.00000 0.00000 0.00000 0.39887 30 5PZ 0.00036 0.00101 0.19067 -0.17323 0.00000 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00184 33 6PZ 0.00556 0.00491 -0.01791 -0.03945 0.00000 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 7PY 0.00000 0.00000 0.00000 0.00000 -0.01472 36 7PZ 0.00020 0.00091 -0.00266 -0.00037 0.00000 37 8D 0 -0.00056 0.00084 0.04081 -0.00665 0.00000 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00475 40 8D+2 -0.00033 -0.00061 0.00842 -0.00883 0.00000 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 9D 0 0.00268 -0.00105 -0.03096 0.03956 0.00000 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 44 9D-1 0.00000 0.00000 0.00000 0.00000 -0.00380 45 9D+2 0.00069 0.00100 -0.00655 0.03046 0.00000 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 47 3 H 1S -0.00027 0.00026 0.03785 0.24002 0.24476 48 2S 0.00124 0.00959 -0.02638 0.08943 0.20747 49 3S -0.00041 0.00107 0.00061 0.00350 0.01499 50 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 4PY 0.00016 0.00032 -0.00737 -0.02452 -0.01366 52 4PZ -0.00031 -0.00020 0.00933 0.01174 0.01164 53 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 5PY 0.00024 -0.00286 -0.00018 0.00190 -0.04434 55 5PZ 0.00073 0.00122 -0.01374 0.02986 0.03617 56 4 H 1S -0.00027 0.00026 0.03785 0.24002 -0.24476 57 2S 0.00124 0.00959 -0.02638 0.08943 -0.20747 58 3S -0.00041 0.00107 0.00061 0.00350 -0.01499 59 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 60 4PY -0.00016 -0.00032 0.00737 0.02452 -0.01366 61 4PZ -0.00031 -0.00020 0.00933 0.01174 -0.01164 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0.00000 0.00140 0.00000 0.00000 51 4PY 0.00175 -0.00009 0.00000 0.00281 0.00410 52 4PZ 0.00080 0.00000 0.00000 0.00354 0.00000 53 5PX 0.00000 0.00000 -0.00141 0.00000 0.00000 54 5PY -0.00092 -0.00017 0.00000 -0.00293 0.00054 55 5PZ 0.00161 -0.00046 0.00000 0.00272 -0.00708 56 4 H 1S 0.03324 -0.00680 0.00000 0.09364 0.03525 57 2S 0.00970 -0.00900 0.00000 0.03607 0.01248 58 3S -0.00009 -0.00104 0.00000 -0.00001 0.00015 59 4PX 0.00000 0.00000 0.00140 0.00000 0.00000 60 4PY 0.00175 -0.00009 0.00000 0.00281 0.00410 61 4PZ 0.00080 0.00000 0.00000 0.00354 0.00000 62 5PX 0.00000 0.00000 -0.00141 0.00000 0.00000 63 5PY -0.00092 -0.00017 0.00000 -0.00293 0.00054 64 5PZ 0.00161 -0.00046 0.00000 0.00272 -0.00708 31 32 33 34 35 31 6PX 0.05778 32 6PY 0.00000 0.05029 33 6PZ 0.00000 0.00000 0.01940 34 7PX 0.00065 0.00000 0.00000 0.00002 35 7PY 0.00000 0.01213 0.00000 0.00000 0.00861 36 7PZ 0.00000 0.00000 0.00072 0.00000 0.00000 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 47 3 H 1S 0.00000 0.03683 0.01316 0.00000 0.00489 48 2S 0.00000 0.01440 0.00626 0.00000 0.00241 49 3S 0.00000 -0.00129 0.00015 0.00000 -0.00123 50 4PX 0.00098 0.00000 0.00000 0.00001 0.00000 51 4PY 0.00000 -0.00006 0.00060 0.00000 0.00000 52 4PZ 0.00000 0.00039 -0.00022 0.00000 0.00001 53 5PX -0.00173 0.00000 0.00000 -0.00002 0.00000 54 5PY 0.00000 0.00040 0.00019 0.00000 0.00079 55 5PZ 0.00000 -0.00154 -0.00338 0.00000 -0.00028 56 4 H 1S 0.00000 0.03683 0.01316 0.00000 0.00489 57 2S 0.00000 0.01440 0.00626 0.00000 0.00241 58 3S 0.00000 -0.00129 0.00015 0.00000 -0.00123 59 4PX 0.00098 0.00000 0.00000 0.00001 0.00000 60 4PY 0.00000 -0.00006 0.00060 0.00000 0.00000 61 4PZ 0.00000 0.00039 -0.00022 0.00000 0.00001 62 5PX -0.00173 0.00000 0.00000 -0.00002 0.00000 63 5PY 0.00000 0.00040 0.00019 0.00000 0.00079 64 5PZ 0.00000 -0.00154 -0.00338 0.00000 -0.00028 36 37 38 39 40 36 7PZ 0.00009 37 8D 0 0.00000 0.00608 38 8D+1 0.00000 0.00000 0.00430 39 8D-1 0.00000 0.00000 0.00000 0.01169 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00047 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 9D 0 0.00000 -0.00274 0.00000 0.00000 0.00000 43 9D+1 0.00000 0.00000 -0.00052 0.00000 0.00000 44 9D-1 0.00000 0.00000 0.00000 0.00082 0.00000 45 9D+2 0.00000 0.00000 0.00000 0.00000 -0.00049 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 47 3 H 1S 0.00026 0.00026 0.00000 0.01084 0.00150 48 2S 0.00024 0.00005 0.00000 0.00082 0.00018 49 3S 0.00002 0.00000 0.00000 -0.00001 0.00000 50 4PX 0.00000 0.00000 -0.00022 0.00000 0.00000 51 4PY 0.00000 -0.00010 0.00000 0.00007 0.00000 52 4PZ -0.00001 -0.00020 0.00000 -0.00009 0.00001 53 5PX 0.00000 0.00000 0.00008 0.00000 0.00000 54 5PY 0.00000 -0.00004 0.00000 0.00004 -0.00001 55 5PZ -0.00011 0.00045 0.00000 0.00053 0.00005 56 4 H 1S 0.00026 0.00026 0.00000 0.01084 0.00150 57 2S 0.00024 0.00005 0.00000 0.00082 0.00018 58 3S 0.00002 0.00000 0.00000 -0.00001 0.00000 59 4PX 0.00000 0.00000 -0.00022 0.00000 0.00000 60 4PY 0.00000 -0.00010 0.00000 0.00007 0.00000 61 4PZ -0.00001 -0.00020 0.00000 -0.00009 0.00001 62 5PX 0.00000 0.00000 0.00008 0.00000 0.00000 63 5PY 0.00000 -0.00004 0.00000 0.00004 -0.00001 64 5PZ -0.00011 0.00045 0.00000 0.00053 0.00005 41 42 43 44 45 41 8D-2 0.00000 42 9D 0 0.00000 0.00720 43 9D+1 0.00000 0.00000 0.00025 44 9D-1 0.00000 0.00000 0.00000 0.00027 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00252 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 47 3 H 1S 0.00000 -0.00070 0.00000 0.00228 -0.00468 48 2S 0.00000 -0.00022 0.00000 0.00066 -0.00123 49 3S 0.00000 0.00000 0.00000 -0.00001 -0.00001 50 4PX 0.00000 0.00000 0.00005 0.00000 0.00000 51 4PY 0.00000 0.00039 0.00000 -0.00001 0.00035 52 4PZ 0.00000 -0.00007 0.00000 -0.00006 -0.00005 53 5PX 0.00000 0.00000 -0.00005 0.00000 0.00000 54 5PY 0.00000 0.00006 0.00000 -0.00004 0.00003 55 5PZ 0.00000 -0.00168 0.00000 0.00009 -0.00019 56 4 H 1S 0.00000 -0.00070 0.00000 0.00228 -0.00468 57 2S 0.00000 -0.00022 0.00000 0.00066 -0.00123 58 3S 0.00000 0.00000 0.00000 -0.00001 -0.00001 59 4PX 0.00000 0.00000 0.00005 0.00000 0.00000 60 4PY 0.00000 0.00039 0.00000 -0.00001 0.00035 61 4PZ 0.00000 -0.00007 0.00000 -0.00006 -0.00005 62 5PX 0.00000 0.00000 -0.00005 0.00000 0.00000 63 5PY 0.00000 0.00006 0.00000 -0.00004 0.00003 64 5PZ 0.00000 -0.00168 0.00000 0.00009 -0.00019 46 47 48 49 50 46 9D-2 0.00000 47 3 H 1S 0.00000 0.38894 48 2S 0.00000 0.14605 0.13881 49 3S 0.00000 -0.00116 0.00159 0.00263 50 4PX 0.00000 0.00000 0.00000 0.00000 0.00020 51 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 5PX 0.00000 0.00000 0.00000 0.00000 -0.00007 54 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 4 H 1S 0.00000 -0.00365 -0.01698 0.00256 0.00000 57 2S 0.00000 -0.01698 -0.03338 0.00115 0.00000 58 3S 0.00000 0.00256 0.00115 -0.00187 0.00000 59 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 60 4PY 0.00000 0.00041 -0.00003 0.00001 0.00000 61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 5PX 0.00000 0.00000 0.00000 0.00000 -0.00002 63 5PY 0.00000 -0.00732 -0.00914 -0.00033 0.00000 64 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 4PY 0.00196 52 4PZ 0.00000 0.00086 53 5PX 0.00000 0.00000 0.00010 54 5PY 0.00058 0.00000 0.00000 0.00405 55 5PZ 0.00000 0.00040 0.00000 0.00000 0.00685 56 4 H 1S 0.00041 0.00000 0.00000 -0.00732 0.00000 57 2S -0.00003 0.00000 0.00000 -0.00914 0.00000 58 3S 0.00001 0.00000 0.00000 -0.00033 0.00000 59 4PX 0.00000 0.00000 -0.00002 0.00000 0.00000 60 4PY 0.00010 0.00000 0.00000 -0.00024 0.00000 61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 5PX 0.00000 0.00000 0.00004 0.00000 0.00000 63 5PY -0.00024 0.00000 0.00000 -0.00123 0.00000 64 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00023 56 57 58 59 60 56 4 H 1S 0.38894 57 2S 0.14605 0.13881 58 3S -0.00116 0.00159 0.00263 59 4PX 0.00000 0.00000 0.00000 0.00020 60 4PY 0.00000 0.00000 0.00000 0.00000 0.00196 61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 5PX 0.00000 0.00000 0.00000 -0.00007 0.00000 63 5PY 0.00000 0.00000 0.00000 0.00000 0.00058 64 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 61 4PZ 0.00086 62 5PX 0.00000 0.00010 63 5PY 0.00000 0.00000 0.00405 64 5PZ 0.00040 0.00000 0.00000 0.00685 Gross orbital populations: Total Alpha Beta Spin 1 1 O 1S 1.99919 0.99960 0.99960 0.00000 2 2S 0.85175 0.42587 0.42587 0.00000 3 3S 0.99024 0.49512 0.49512 0.00000 4 4S 0.10132 0.05066 0.05066 0.00000 5 5PX 0.72233 0.36117 0.36117 0.00000 6 5PY 1.13063 0.56531 0.56531 0.00000 7 5PZ 0.91305 0.45652 0.45652 0.00000 8 6PX 0.57578 0.28789 0.28789 0.00000 9 6PY 0.72221 0.36110 0.36110 0.00000 10 6PZ 0.39972 0.19986 0.19986 0.00000 11 7PX 0.04495 0.02248 0.02248 0.00000 12 7PY 0.03211 0.01605 0.01605 0.00000 13 7PZ -0.01044 -0.00522 -0.00522 0.00000 14 8D 0 0.01003 0.00501 0.00501 0.00000 15 8D+1 0.00644 0.00322 0.00322 0.00000 16 8D-1 0.00377 0.00189 0.00189 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00595 0.00298 0.00298 0.00000 20 9D+1 0.01700 0.00850 0.00850 0.00000 21 9D-1 0.01012 0.00506 0.00506 0.00000 22 9D+2 0.00016 0.00008 0.00008 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 24 2 C 1S 1.99947 0.99973 0.99973 0.00000 25 2S 0.69991 0.34995 0.34995 0.00000 26 3S 0.30375 0.15188 0.15188 0.00000 27 4S -0.04578 -0.02289 -0.02289 0.00000 28 5PX 0.39288 0.19644 0.19644 0.00000 29 5PY 0.71764 0.35882 0.35882 0.00000 30 5PZ 0.75607 0.37804 0.37804 0.00000 31 6PX 0.22133 0.11067 0.11067 0.00000 32 6PY 0.07891 0.03945 0.03945 0.00000 33 6PZ 0.05239 0.02619 0.02619 0.00000 34 7PX 0.00207 0.00103 0.00103 0.00000 35 7PY 0.00274 0.00137 0.00137 0.00000 36 7PZ -0.00178 -0.00089 -0.00089 0.00000 37 8D 0 0.03005 0.01503 0.01503 0.00000 38 8D+1 0.02951 0.01476 0.01476 0.00000 39 8D-1 0.08462 0.04231 0.04231 0.00000 40 8D+2 0.00346 0.00173 0.00173 0.00000 41 8D-2 0.00000 0.00000 0.00000 0.00000 42 9D 0 -0.01580 -0.00790 -0.00790 0.00000 43 9D+1 -0.00811 -0.00406 -0.00406 0.00000 44 9D-1 0.01406 0.00703 0.00703 0.00000 45 9D+2 -0.00961 -0.00480 -0.00480 0.00000 46 9D-2 0.00000 0.00000 0.00000 0.00000 47 3 H 1S 0.76166 0.38083 0.38083 0.00000 48 2S 0.30488 0.15244 0.15244 0.00000 49 3S 0.00710 0.00355 0.00355 0.00000 50 4PX 0.00278 0.00139 0.00139 0.00000 51 4PY 0.01809 0.00904 0.00904 0.00000 52 4PZ 0.00798 0.00399 0.00399 0.00000 53 5PX -0.00487 -0.00244 -0.00244 0.00000 54 5PY -0.01874 -0.00937 -0.00937 0.00000 55 5PZ 0.00406 0.00203 0.00203 0.00000 56 4 H 1S 0.76166 0.38083 0.38083 0.00000 57 2S 0.30488 0.15244 0.15244 0.00000 58 3S 0.00710 0.00355 0.00355 0.00000 59 4PX 0.00278 0.00139 0.00139 0.00000 60 4PY 0.01809 0.00904 0.00904 0.00000 61 4PZ 0.00798 0.00399 0.00399 0.00000 62 5PX -0.00487 -0.00244 -0.00244 0.00000 63 5PY -0.01874 -0.00937 -0.00937 0.00000 64 5PZ 0.00406 0.00203 0.00203 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 O 8.218997 0.357959 -0.025318 -0.025318 2 C 0.357959 4.211557 0.369135 0.369135 3 H -0.025318 0.369135 0.839204 -0.100073 4 H -0.025318 0.369135 -0.100073 0.839204 Atomic-Atomic Spin Densities. 1 2 3 4 1 O 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 O -0.526320 0.000000 2 C 0.692215 0.000000 3 H -0.082947 0.000000 4 H -0.082947 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 O -0.526320 0.000000 2 C 0.526320 0.000000 Electronic spatial extent (au): = 60.5361 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.8252 Tot= 2.8252 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.7584 YY= -11.5110 ZZ= -12.1855 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0599 YY= 0.3073 ZZ= -0.3672 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0146 XYY= 0.0000 XXY= 0.0000 XXZ= 0.4113 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8414 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.5533 YYYY= -17.6132 ZZZZ= -45.6447 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.0537 XXZZ= -9.3715 YYZZ= -10.0528 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.134515218966D+01 E-N=-3.310156724257D+02 KE= 1.136744677838D+02 Symmetry A1 KE= 1.035743527485D+02 Symmetry A2 KE= 8.368068735635D-35 Symmetry B1 KE= 3.483385492486D+00 Symmetry B2 KE= 6.616729542822D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -20.589554 29.201264 2 (A1)--O -11.353547 16.032327 3 (A1)--O -1.416381 2.726365 4 (A1)--O -0.869344 1.623890 5 (B2)--O -0.692776 1.341852 6 (A1)--O -0.656479 2.203329 7 (B1)--O -0.540967 1.741693 8 (B2)--O -0.440821 1.966513 9 (A1)--V 0.032935 0.086080 10 (B2)--V 0.051112 0.077449 11 (B1)--V 0.069502 0.479857 12 (A1)--V 0.089516 0.138671 13 (B1)--V 0.149246 0.955563 14 (B2)--V 0.154528 0.213655 15 (A1)--V 0.160047 0.293616 16 (A1)--V 0.219557 0.276659 17 (A1)--V 0.257994 0.601363 18 (B1)--V 0.266610 0.541400 19 (B2)--V 0.267726 0.507291 20 (A1)--V 0.323618 0.644532 21 (A2)--V 0.343179 0.436338 22 (B2)--V 0.353429 0.626640 23 (A1)--V 0.443487 0.722858 24 (B1)--V 0.450842 0.816129 25 (B2)--V 0.468114 0.607693 26 (A1)--V 0.512277 0.732259 27 (B2)--V 0.552717 0.645123 28 (A1)--V 0.555297 0.759960 29 (A2)--V 0.592807 0.679913 30 (B1)--V 0.620484 0.831095 31 (A1)--V 0.649252 1.203539 32 (B2)--V 0.681975 1.445810 33 (A1)--V 0.752871 1.859993 34 (B1)--V 0.840913 1.793555 35 (A1)--V 0.904927 2.176059 36 (B2)--V 0.987243 1.764960 37 (A1)--V 1.053931 1.703750 38 (A2)--V 1.212308 1.391748 39 (B2)--V 1.219553 1.950659 40 (B1)--V 1.229179 1.985699 41 (A1)--V 1.269751 1.943317 42 (A1)--V 1.420329 2.844860 43 (A2)--V 1.491204 2.006739 44 (B2)--V 1.492375 2.227682 45 (A1)--V 1.621720 2.450855 46 (B1)--V 1.636246 3.623788 47 (B1)--V 1.818424 2.777726 48 (B2)--V 1.822810 3.035601 49 (A1)--V 1.950027 3.147280 50 (B2)--V 1.959003 3.238094 51 (A1)--V 2.076436 3.177977 52 (B1)--V 2.151827 2.671081 53 (A1)--V 2.206071 3.380036 54 (A2)--V 2.210766 2.675526 55 (B2)--V 2.365774 3.455894 56 (A1)--V 2.552610 3.574940 57 (A1)--V 2.648555 4.212416 58 (B2)--V 2.931778 4.222477 59 (A1)--V 3.295785 5.190548 60 (A2)--V 3.687911 4.893554 61 (A1)--V 3.698895 4.919340 62 (B1)--V 3.737081 5.019418 63 (B2)--V 3.889100 5.169817 64 (A1)--V 4.060193 5.850003 Total kinetic energy from orbitals= 1.136744677838D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 O(17) 0.00000 0.00000 0.00000 0.00000 2 C(13) 0.00000 0.00000 0.00000 0.00000 3 H(1) 0.00000 0.00000 0.00000 0.00000 4 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Apr 4 18:53:07 2019, MaxMem= 13421772800 cpu: 5.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\C1H2O1\LOOS\04-Apr-20 19\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\O\C,1,1.19995 954\H,2,1.1108676,1,122.47953272\H,2,1.1108676,1,122.47953272,3,180.,0 \\Version=ES64L-G09RevD.01\State=1-A1\HF=-113.8853195\MP2=-114.2180275 \MP3=-114.2256155\PUHF=-113.8853195\PMP2-0=-114.2180275\MP4SDQ=-114.23 342\CCSD=-114.2324583\CCSD(T)=-114.2443841\RMSD=3.532e-09\PG=C02V [C2( C1O1),SGV(H2)]\\@ At the touch of love, everyone becomves a poet. -- Plato Job cpu time: 0 days 0 hours 56 minutes 42.0 seconds. File lengths (MBytes): RWF= 74 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 4 18:53:07 2019.