Entering Gaussian System, Link 0=g09 Input=H2S.inp Output=H2S.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-192525.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 192526. 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 27-Mar-2019 ****************************************** ------------------------------------- #p ROCCSD(T) cc-pVTZ pop=full gfprint ------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=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 Wed Mar 27 02:46:20 2019, MaxMem= 0 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S X 1 1. H 1 R 2 A H 1 R 2 A 3 180. 0 Variables: R 1.34532 A 46.20926 NAtoms= 3 NQM= 3 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 IAtWgt= 32 1 1 AtmWgt= 31.9720718 1.0078250 1.0078250 NucSpn= 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 AtZNuc= 16.0000000 1.0000000 1.0000000 Leave Link 101 at Wed Mar 27 02:46:20 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 1 0 0.971148 0.000000 0.930996 3 1 0 -0.971148 0.000000 0.930996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 H 1.345318 0.000000 3 H 1.345318 1.942295 0.000000 Stoichiometry H2S Framework group C2V[C2(S),SGV(H2)] Deg. of freedom 2 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 16 0 0.000000 0.000000 0.103444 2 1 0 0.000000 0.971148 -0.827552 3 1 0 0.000000 -0.971148 -0.827552 --------------------------------------------------------------------- Rotational constants (GHZ): 307.5089473 265.8468824 142.5821291 Leave Link 202 at Wed Mar 27 02:46:20 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVTZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 13 primitive shells out of 76 were deleted. AO basis set (Overlap normalization): Atom S1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.195480818068 0.3741000000D+06 0.5425113228D-04 0.5605000000D+05 0.4211790315D-03 0.1276000000D+05 0.2208660086D-02 0.3615000000D+04 0.9199598750D-02 0.1183000000D+04 0.3213735190D-01 0.4288000000D+03 0.9474510879D-01 0.1678000000D+03 0.2238325198D+00 0.6947000000D+02 0.3748153925D+00 0.2984000000D+02 0.3296923919D+00 0.1272000000D+02 0.8466651172D-01 0.5244000000D+01 -0.1203631365D-02 Atom S1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.195480818068 0.3615000000D+04 -0.6417861173D-05 0.1183000000D+04 -0.1906784738D-03 0.4288000000D+03 -0.1488973130D-02 0.1678000000D+03 -0.1015373592D-01 0.6947000000D+02 -0.4321086128D-01 0.2984000000D+02 -0.1051992395D+00 0.1272000000D+02 0.3204684289D-01 0.5244000000D+01 0.5225213045D+00 0.2219000000D+01 0.5465588535D+00 Atom S1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.195480818068 0.1183000000D+04 0.4301058736D-05 0.1678000000D+03 0.2119665796D-03 0.6947000000D+02 0.8527390273D-03 0.2984000000D+02 0.4419341710D-02 0.1272000000D+02 -0.1086181378D-02 0.5244000000D+01 -0.7362011711D-01 0.2219000000D+01 -0.3499851706D+00 0.3490000000D+00 0.1160022394D+01 Atom S1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.195480818068 0.7767000000D+00 0.1000000000D+01 Atom S1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.195480818068 0.1322000000D+00 0.1000000000D+01 Atom S1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.195480818068 0.5744000000D+03 0.2495012134D-02 0.1358000000D+03 0.1985550782D-01 0.4319000000D+02 0.9117959218D-01 0.1587000000D+02 0.2622309055D+00 0.6208000000D+01 0.4468316811D+00 0.2483000000D+01 0.3655010168D+00 Atom S1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.195480818068 0.1358000000D+03 -0.7091748681D-05 0.4319000000D+02 -0.1065836619D-02 0.1587000000D+02 -0.5910788532D-02 0.6208000000D+01 -0.2268816359D-01 0.2483000000D+01 -0.1079400613D-01 0.3229000000D+00 0.1005933734D+01 Atom S1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.195480818068 0.8688000000D+00 0.1000000000D+01 Atom S1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.195480818068 0.1098000000D+00 0.1000000000D+01 Atom S1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.195480818068 0.2690000000D+00 0.1000000000D+01 Atom S1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.195480818068 0.8190000000D+00 0.1000000000D+01 Atom S1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 0.195480818068 0.5570000000D+00 0.1000000000D+01 Atom H2 Shell 13 S 3 bf 35 - 35 0.000000000000 1.835203005100 -1.563846544547 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H2 Shell 14 S 1 bf 36 - 36 0.000000000000 1.835203005100 -1.563846544547 0.3258000000D+00 0.1000000000D+01 Atom H2 Shell 15 S 1 bf 37 - 37 0.000000000000 1.835203005100 -1.563846544547 0.1027000000D+00 0.1000000000D+01 Atom H2 Shell 16 P 1 bf 38 - 40 0.000000000000 1.835203005100 -1.563846544547 0.1407000000D+01 0.1000000000D+01 Atom H2 Shell 17 P 1 bf 41 - 43 0.000000000000 1.835203005100 -1.563846544547 0.3880000000D+00 0.1000000000D+01 Atom H2 Shell 18 D 1 bf 44 - 48 0.000000000000 1.835203005100 -1.563846544547 0.1057000000D+01 0.1000000000D+01 Atom H3 Shell 19 S 3 bf 49 - 49 0.000000000000 -1.835203005100 -1.563846544547 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H3 Shell 20 S 1 bf 50 - 50 0.000000000000 -1.835203005100 -1.563846544547 0.3258000000D+00 0.1000000000D+01 Atom H3 Shell 21 S 1 bf 51 - 51 0.000000000000 -1.835203005100 -1.563846544547 0.1027000000D+00 0.1000000000D+01 Atom H3 Shell 22 P 1 bf 52 - 54 0.000000000000 -1.835203005100 -1.563846544547 0.1407000000D+01 0.1000000000D+01 Atom H3 Shell 23 P 1 bf 55 - 57 0.000000000000 -1.835203005100 -1.563846544547 0.3880000000D+00 0.1000000000D+01 Atom H3 Shell 24 D 1 bf 58 - 62 0.000000000000 -1.835203005100 -1.563846544547 0.1057000000D+01 0.1000000000D+01 There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 25 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 62 basis functions, 128 primitive gaussians, 69 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 12.8595610991 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= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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 Wed Mar 27 02:46:20 2019, MaxMem= 33554432 cpu: 0.1 (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= 62 RedAO= T EigKep= 4.75D-03 NBF= 25 7 12 18 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 25 7 12 18 Leave Link 302 at Wed Mar 27 02:46:21 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 27 02:46:21 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.03D-01 ExpMax= 3.74D+05 ExpMxC= 1.18D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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 Petite list used in FoFCou. Harris En= -398.368542446641 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) Virtual (B2) (A1) (B2) (A1) (A1) (A1) (A2) (B1) (B1) (B2) (A1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (A1) (B1) (B2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (B2) (A2) (A1) (B2) (B1) (B1) (B2) (A2) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Leave Link 401 at Wed Mar 27 02:46:21 2019, MaxMem= 33554432 cpu: 0.2 (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=3934232. IVT= 33899 IEndB= 33899 NGot= 33554432 MDV= 32531036 LenX= 32531036 LenY= 32525834 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= 1953 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -398.687567850089 DIIS: error= 5.57D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -398.687567850089 IErMin= 1 ErrMin= 5.57D-02 ErrMax= 5.57D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.68D-02 BMatP= 9.68D-02 IDIUse=3 WtCom= 4.43D-01 WtEn= 5.57D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.513 Goal= None Shift= 0.000 GapD= 0.513 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=2.58D-03 MaxDP=6.38D-02 OVMax= 3.89D-02 Cycle 2 Pass 1 IDiag 1: E= -398.711984274992 Delta-E= -0.024416424903 Rises=F Damp=F DIIS: error= 3.34D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -398.711984274992 IErMin= 2 ErrMin= 3.34D-03 ErrMax= 3.34D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.83D-04 BMatP= 9.68D-02 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.34D-02 Coeff-Com: -0.943D-02 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.912D-02 0.101D+01 Gap= 0.517 Goal= None Shift= 0.000 RMSDP=4.95D-04 MaxDP=1.11D-02 DE=-2.44D-02 OVMax= 1.10D-02 Cycle 3 Pass 1 IDiag 1: E= -398.712688102220 Delta-E= -0.000703827228 Rises=F Damp=F DIIS: error= 1.55D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -398.712688102220 IErMin= 3 ErrMin= 1.55D-03 ErrMax= 1.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-05 BMatP= 5.83D-04 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.55D-02 Coeff-Com: -0.132D-02 0.125D+00 0.876D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.130D-02 0.123D+00 0.878D+00 Gap= 0.511 Goal= None Shift= 0.000 RMSDP=9.02D-05 MaxDP=1.11D-03 DE=-7.04D-04 OVMax= 4.05D-03 Cycle 4 Pass 1 IDiag 1: E= -398.712766288657 Delta-E= -0.000078186437 Rises=F Damp=F DIIS: error= 5.73D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -398.712766288657 IErMin= 4 ErrMin= 5.73D-04 ErrMax= 5.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.73D-06 BMatP= 5.59D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.73D-03 Coeff-Com: -0.117D-02-0.821D-01-0.639D-01 0.115D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.116D-02-0.817D-01-0.636D-01 0.115D+01 Gap= 0.512 Goal= None Shift= 0.000 RMSDP=4.69D-05 MaxDP=6.83D-04 DE=-7.82D-05 OVMax= 1.85D-03 Cycle 5 Pass 1 IDiag 1: E= -398.712781037835 Delta-E= -0.000014749178 Rises=F Damp=F DIIS: error= 1.59D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -398.712781037835 IErMin= 5 ErrMin= 1.59D-04 ErrMax= 1.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-07 BMatP= 5.73D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.59D-03 Coeff-Com: 0.670D-03 0.607D-02-0.205D-01-0.287D+00 0.130D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.669D-03 0.606D-02-0.205D-01-0.286D+00 0.130D+01 Gap= 0.512 Goal= None Shift= 0.000 RMSDP=1.41D-05 MaxDP=1.87D-04 DE=-1.47D-05 OVMax= 6.86D-04 Cycle 6 Pass 1 IDiag 1: E= -398.712782045991 Delta-E= -0.000001008156 Rises=F Damp=F DIIS: error= 2.26D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -398.712782045991 IErMin= 6 ErrMin= 2.26D-05 ErrMax= 2.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.65D-09 BMatP= 2.89D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.254D-05 0.156D-02 0.482D-02-0.144D-01-0.764D-01 0.108D+01 Coeff: -0.254D-05 0.156D-02 0.482D-02-0.144D-01-0.764D-01 0.108D+01 Gap= 0.512 Goal= None Shift= 0.000 RMSDP=2.01D-06 MaxDP=2.62D-05 DE=-1.01D-06 OVMax= 6.90D-05 Cycle 7 Pass 1 IDiag 1: E= -398.712782061566 Delta-E= -0.000000015575 Rises=F Damp=F DIIS: error= 3.06D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -398.712782061566 IErMin= 7 ErrMin= 3.06D-06 ErrMax= 3.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-10 BMatP= 6.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.478D-04-0.593D-03 0.743D-03 0.209D-01-0.817D-01-0.743D-01 Coeff-Com: 0.114D+01 Coeff: -0.478D-04-0.593D-03 0.743D-03 0.209D-01-0.817D-01-0.743D-01 Coeff: 0.114D+01 Gap= 0.512 Goal= None Shift= 0.000 RMSDP=6.22D-07 MaxDP=8.51D-06 DE=-1.56D-08 OVMax= 1.38D-05 Cycle 8 Pass 1 IDiag 1: E= -398.712782062466 Delta-E= -0.000000000901 Rises=F Damp=F DIIS: error= 6.49D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -398.712782062466 IErMin= 8 ErrMin= 6.49D-07 ErrMax= 6.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.03D-12 BMatP= 3.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-04 0.130D-03-0.277D-03-0.486D-02 0.211D-01-0.548D-03 Coeff-Com: -0.271D+00 0.126D+01 Coeff: 0.112D-04 0.130D-03-0.277D-03-0.486D-02 0.211D-01-0.548D-03 Coeff: -0.271D+00 0.126D+01 Gap= 0.512 Goal= None Shift= 0.000 RMSDP=7.18D-08 MaxDP=2.03D-06 DE=-9.01D-10 OVMax= 2.72D-06 Cycle 9 Pass 1 IDiag 1: E= -398.712782062488 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 1.29D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -398.712782062488 IErMin= 9 ErrMin= 1.29D-07 ErrMax= 1.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-13 BMatP= 7.03D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-05-0.178D-04 0.535D-04 0.756D-03-0.366D-02 0.572D-02 Coeff-Com: 0.335D-01-0.426D+00 0.139D+01 Coeff: -0.169D-05-0.178D-04 0.535D-04 0.756D-03-0.366D-02 0.572D-02 Coeff: 0.335D-01-0.426D+00 0.139D+01 Gap= 0.512 Goal= None Shift= 0.000 RMSDP=1.82D-08 MaxDP=3.41D-07 DE=-2.11D-11 OVMax= 8.08D-07 Cycle 10 Pass 1 IDiag 1: E= -398.712782062489 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.11D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -398.712782062489 IErMin=10 ErrMin= 1.11D-08 ErrMax= 1.11D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-15 BMatP= 4.01D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.290D-06 0.223D-05-0.662D-05-0.123D-03 0.602D-03-0.117D-02 Coeff-Com: -0.540D-02 0.877D-01-0.327D+00 0.124D+01 Coeff: 0.290D-06 0.223D-05-0.662D-05-0.123D-03 0.602D-03-0.117D-02 Coeff: -0.540D-02 0.877D-01-0.327D+00 0.124D+01 Gap= 0.512 Goal= None Shift= 0.000 RMSDP=2.14D-09 MaxDP=3.05D-08 DE=-1.93D-12 OVMax= 6.14D-08 SCF Done: E(ROHF) = -398.712782062 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0001 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 3.986836988163D+02 PE=-9.751913192954D+02 EE= 1.649352773175D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Mar 27 02:46:23 2019, MaxMem= 33554432 cpu: 0.5 (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= 1.03D-01 ExpMax= 3.74D+05 ExpMxC= 1.18D+03 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 4.82D-04 Largest core mixing into a valence orbital is 1.43D-04 Largest valence mixing into a core orbital is 4.82D-04 Largest core mixing into a valence orbital is 1.43D-04 Range of M.O.s used for correlation: 6 62 NBasis= 62 NAE= 9 NBE= 9 NFC= 5 NFV= 0 NROrb= 57 NOA= 4 NOB= 4 NVA= 53 NVB= 53 Singles contribution to E2= -0.2589177192D-15 Leave Link 801 at Wed Mar 27 02:46:24 2019, MaxMem= 33554432 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 4 LenV= 33244218 LASXX= 88542 LTotXX= 88542 LenRXX= 183223 LTotAB= 94681 MaxLAS= 395352 LenRXY= 0 NonZer= 271765 LenScr= 786432 LnRSAI= 395352 LnScr1= 1179648 LExtra= 0 Total= 2544655 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 4. (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= 4 LenV= 33244218 LASXX= 88542 LTotXX= 88542 LenRXX= 170379 LTotAB= 81837 MaxLAS= 395352 LenRXY= 0 NonZer= 258921 LenScr= 720896 LnRSAI= 395352 LnScr1= 1179648 LExtra= 0 Total= 2466275 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 4. (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 = 0.8555518444D-02 E2= -0.1964070445D-01 alpha-beta T2 = 0.5863236289D-01 E2= -0.1514805238D+00 beta-beta T2 = 0.8555518444D-02 E2= -0.1964070445D-01 ANorm= 0.1037180505D+01 E2 = -0.1907619327D+00 EUMP2 = -0.39890354399520D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.39871278206D+03 E(PMP2)= -0.39890354400D+03 Leave Link 804 at Wed Mar 27 02:46:25 2019, MaxMem= 33554432 cpu: 1.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 5 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=3855107. 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= 1953 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= 44 NAB= 16 NAA= 6 NBB= 6. DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. MP4(R+Q)= 0.28430570D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 4.5375918D-02 conv= 1.00D-05. RLE energy= -0.1855020793 E3= -0.23021575D-01 EROMP3= -0.39892656557D+03 E4(SDQ)= -0.11543220D-02 ROMP4(SDQ)= -0.39892771989D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.18535294 E(Corr)= -398.89813500 NORM(A)= 0.10348488D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 2.0927161D-01 conv= 1.00D-05. RLE energy= -0.1918719770 DE(Corr)= -0.20795969 E(CORR)= -398.92074175 Delta=-2.26D-02 NORM(A)= 0.10374845D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.6497603D-01 conv= 1.00D-05. RLE energy= -0.2041295519 DE(Corr)= -0.20936604 E(CORR)= -398.92214811 Delta=-1.41D-03 NORM(A)= 0.10434356D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 7.8097064D-02 conv= 1.00D-05. RLE energy= -0.2129960448 DE(Corr)= -0.21216777 E(CORR)= -398.92494983 Delta=-2.80D-03 NORM(A)= 0.10485381D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.2686199D-02 conv= 1.00D-05. RLE energy= -0.2144050500 DE(Corr)= -0.21432277 E(CORR)= -398.92710483 Delta=-2.16D-03 NORM(A)= 0.10494267D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 2.3913708D-03 conv= 1.00D-05. RLE energy= -0.2147194454 DE(Corr)= -0.21464648 E(CORR)= -398.92742854 Delta=-3.24D-04 NORM(A)= 0.10496236D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 2.1949155D-04 conv= 1.00D-05. RLE energy= -0.2147191946 DE(Corr)= -0.21471959 E(CORR)= -398.92750166 Delta=-7.31D-05 NORM(A)= 0.10496246D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 5.6523274D-05 conv= 1.00D-05. RLE energy= -0.2147196711 DE(Corr)= -0.21471952 E(CORR)= -398.92750158 Delta= 7.58D-08 NORM(A)= 0.10496249D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.8206955D-05 conv= 1.00D-05. RLE energy= -0.2147194716 DE(Corr)= -0.21471947 E(CORR)= -398.92750153 Delta= 4.67D-08 NORM(A)= 0.10496250D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 4.3877208D-06 conv= 1.00D-05. RLE energy= -0.2147195280 DE(Corr)= -0.21471952 E(CORR)= -398.92750159 Delta=-5.39D-08 NORM(A)= 0.10496250D+01 CI/CC converged in 10 iterations to DelEn=-5.39D-08 Conv= 1.00D-07 ErrA1= 4.39D-06 Conv= 1.00D-05 Largest amplitude= 4.60D-02 Time for triples= 76.89 seconds. T4(CCSD)= -0.80012255D-02 T5(CCSD)= 0.12153183D-03 CCSD(T)= -0.39893538128D+03 Discarding MO integrals. Leave Link 913 at Wed Mar 27 02:59:53 2019, MaxMem= 33554432 cpu: 81.8 (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) (B2) (A1) (B1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (B1) (A1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (A1) (B1) (B2) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A1) (A1) (B2) (B2) (A2) (A1) (B2) (B1) (B2) (B1) (A2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -91.96375 -8.96661 -6.64785 -6.64707 -6.64581 Alpha occ. eigenvalues -- -0.97825 -0.58624 -0.49898 -0.38398 Alpha virt. eigenvalues -- 0.12841 0.15169 0.29622 0.36132 0.43966 Alpha virt. eigenvalues -- 0.44616 0.47626 0.50313 0.51223 0.52772 Alpha virt. eigenvalues -- 0.63645 0.80640 0.86009 1.01215 1.02880 Alpha virt. eigenvalues -- 1.08349 1.11757 1.38808 1.42418 1.79251 Alpha virt. eigenvalues -- 1.80550 1.82020 1.88137 1.89554 1.94565 Alpha virt. eigenvalues -- 2.04074 2.08377 2.13427 2.13712 2.20398 Alpha virt. eigenvalues -- 2.21685 2.30846 2.57293 2.83591 2.86725 Alpha virt. eigenvalues -- 2.97294 3.46474 3.51747 3.54293 3.67440 Alpha virt. eigenvalues -- 3.94467 3.94567 3.97075 3.97444 4.07863 Alpha virt. eigenvalues -- 4.28003 4.29159 4.31172 4.58483 4.60174 Alpha virt. eigenvalues -- 4.60367 5.18676 6.22562 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O Eigenvalues -- -91.96375 -8.96661 -6.64785 -6.64707 -6.64581 1 1 S 1S 0.99924 -0.27687 0.00000 -0.00157 0.00000 2 2S 0.00327 0.98594 0.00000 0.00717 0.00000 3 3S 0.00038 -0.00865 0.00000 0.00070 0.00000 4 4S -0.00072 0.07004 0.00000 -0.00202 0.00000 5 5S -0.00004 0.00254 0.00000 0.00146 0.00000 6 6PX 0.00000 0.00000 0.00000 0.00000 0.97195 7 6PY 0.00000 0.00000 0.97028 0.00000 0.00000 8 6PZ -0.00009 -0.00474 0.00000 0.97086 0.00000 9 7PX 0.00000 0.00000 0.00000 0.00000 -0.00486 10 7PY 0.00000 0.00000 -0.00804 0.00000 0.00000 11 7PZ -0.00015 0.00116 0.00000 -0.00686 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00000 0.06002 13 8PY 0.00000 0.00000 0.06398 0.00000 0.00000 14 8PZ 0.00008 -0.00169 0.00000 0.06252 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00148 16 9PY 0.00000 0.00000 0.00149 0.00000 0.00000 17 9PZ 0.00001 -0.00033 0.00000 0.00115 0.00000 18 10D 0 0.00003 -0.00024 0.00000 0.00118 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00046 20 10D-1 0.00000 0.00000 0.00197 0.00000 0.00000 21 10D+2 -0.00003 0.00049 0.00000 -0.00028 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00013 0.00000 -0.00097 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00071 25 11D-1 0.00000 0.00000 -0.00105 0.00000 0.00000 26 11D+2 -0.00001 -0.00058 0.00000 0.00008 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12F 0 0.00000 0.00007 0.00000 -0.00011 0.00000 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00006 30 12F-1 0.00000 0.00000 -0.00013 0.00000 0.00000 31 12F+2 0.00002 0.00007 0.00000 -0.00012 0.00000 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00000 0.00000 -0.00016 34 12F-3 0.00000 0.00000 -0.00001 0.00000 0.00000 35 2 H 1S 0.00000 0.00024 0.00030 -0.00025 0.00000 36 2S -0.00010 0.00074 0.00237 -0.00161 0.00000 37 3S 0.00001 -0.00039 -0.00047 0.00001 0.00000 38 4PX 0.00000 0.00000 0.00000 0.00000 0.00002 39 4PY 0.00000 0.00000 0.00013 -0.00012 0.00000 40 4PZ 0.00000 -0.00001 -0.00011 0.00011 0.00000 41 5PX 0.00000 0.00000 0.00000 0.00000 0.00014 42 5PY 0.00004 -0.00025 -0.00053 0.00087 0.00000 43 5PZ -0.00003 0.00015 0.00085 -0.00019 0.00000 44 6D 0 0.00000 -0.00007 -0.00007 0.00005 0.00000 45 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00007 46 6D-1 0.00000 0.00012 0.00024 -0.00018 0.00000 47 6D+2 0.00000 0.00003 0.00018 -0.00008 0.00000 48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00006 49 3 H 1S 0.00000 0.00024 -0.00030 -0.00025 0.00000 50 2S -0.00010 0.00074 -0.00237 -0.00161 0.00000 51 3S 0.00001 -0.00039 0.00047 0.00001 0.00000 52 4PX 0.00000 0.00000 0.00000 0.00000 0.00002 53 4PY 0.00000 0.00000 0.00013 0.00012 0.00000 54 4PZ 0.00000 -0.00001 0.00011 0.00011 0.00000 55 5PX 0.00000 0.00000 0.00000 0.00000 0.00014 56 5PY -0.00004 0.00025 -0.00053 -0.00087 0.00000 57 5PZ -0.00003 0.00015 -0.00085 -0.00019 0.00000 58 6D 0 0.00000 -0.00007 0.00007 0.00005 0.00000 59 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00007 60 6D-1 0.00000 -0.00012 0.00024 0.00018 0.00000 61 6D+2 0.00000 0.00003 -0.00018 -0.00008 0.00000 62 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00006 6 7 8 9 10 (A1)--O (B2)--O (A1)--O (B1)--O (A1)--V Eigenvalues -- -0.97825 -0.58624 -0.49898 -0.38398 0.12841 1 1 S 1S 0.07080 0.00000 0.02938 0.00000 0.02438 2 2S -0.26872 0.00000 -0.11501 0.00000 -0.13971 3 3S 0.52390 0.00000 0.23376 0.00000 0.10948 4 4S 0.06192 0.00000 0.03906 0.00000 -0.00960 5 5S 0.28488 0.00000 0.29337 0.00000 1.99795 6 6PX 0.00000 0.00000 0.00000 -0.23852 0.00000 7 6PY 0.00000 -0.18408 0.00000 0.00000 0.00000 8 6PZ 0.04027 0.00000 -0.20261 0.00000 0.07371 9 7PX 0.00000 0.00000 0.00000 0.52092 0.00000 10 7PY 0.00000 0.37889 0.00000 0.00000 0.00000 11 7PZ -0.05893 0.00000 0.41563 0.00000 -0.31510 12 8PX 0.00000 0.00000 0.00000 0.21996 0.00000 13 8PY 0.00000 0.15432 0.00000 0.00000 0.00000 14 8PZ -0.02903 0.00000 0.17906 0.00000 -0.05885 15 9PX 0.00000 0.00000 0.00000 0.40322 0.00000 16 9PY 0.00000 0.13258 0.00000 0.00000 0.00000 17 9PZ -0.00751 0.00000 0.22846 0.00000 -1.08164 18 10D 0 0.00359 0.00000 -0.01943 0.00000 0.08140 19 10D+1 0.00000 0.00000 0.00000 -0.01444 0.00000 20 10D-1 0.00000 -0.06344 0.00000 0.00000 0.00000 21 10D+2 -0.00506 0.00000 0.02478 0.00000 -0.09035 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00679 0.00000 -0.01458 0.00000 -0.00929 24 11D+1 0.00000 0.00000 0.00000 -0.00648 0.00000 25 11D-1 0.00000 -0.06511 0.00000 0.00000 0.00000 26 11D+2 -0.01445 0.00000 0.02199 0.00000 0.01486 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12F 0 0.00244 0.00000 0.00001 0.00000 0.00403 29 12F+1 0.00000 0.00000 0.00000 0.00365 0.00000 30 12F-1 0.00000 0.01278 0.00000 0.00000 0.00000 31 12F+2 0.00904 0.00000 -0.01073 0.00000 0.03444 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00000 -0.00749 0.00000 34 12F-3 0.00000 -0.00969 0.00000 0.00000 0.00000 35 2 H 1S 0.08190 0.13295 -0.08763 0.00000 -0.02634 36 2S 0.11310 0.21396 -0.16308 0.00000 -0.18435 37 3S 0.01693 0.09816 -0.06349 0.00000 -1.42323 38 4PX 0.00000 0.00000 0.00000 0.00527 0.00000 39 4PY -0.00699 -0.00549 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57 5PZ 0.00000 0.00052 58 6D 0 0.00000 0.00000 0.00001 59 6D+1 0.00000 0.00000 0.00000 0.00001 60 6D-1 0.00000 0.00000 0.00000 0.00000 0.00002 61 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 61 6D+2 0.00001 62 6D-2 0.00000 0.00001 Gross orbital populations: Total Alpha Beta Spin 1 1 S 1S 1.99997 0.99999 0.99999 0.00000 2 2S 1.91670 0.95835 0.95835 0.00000 3 3S 1.07922 0.53961 0.53961 0.00000 4 4S 0.17847 0.08923 0.08923 0.00000 5 5S 0.62271 0.31135 0.31135 0.00000 6 6PX 1.95831 0.97916 0.97916 0.00000 7 6PY 1.94904 0.97452 0.97452 0.00000 8 6PZ 1.95261 0.97631 0.97631 0.00000 9 7PX 0.98538 0.49269 0.49269 0.00000 10 7PY 0.63049 0.31525 0.31525 0.00000 11 7PZ 0.74831 0.37415 0.37415 0.00000 12 8PX 0.33622 0.16811 0.16811 0.00000 13 8PY 0.22176 0.11088 0.11088 0.00000 14 8PZ 0.26623 0.13311 0.13311 0.00000 15 9PX 0.68217 0.34108 0.34108 0.00000 16 9PY 0.20495 0.10248 0.10248 0.00000 17 9PZ 0.36829 0.18414 0.18414 0.00000 18 10D 0 0.00396 0.00198 0.00198 0.00000 19 10D+1 0.00106 0.00053 0.00053 0.00000 20 10D-1 0.05061 0.02531 0.02531 0.00000 21 10D+2 0.00803 0.00401 0.00401 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00195 0.00097 0.00097 0.00000 24 11D+1 0.00031 0.00015 0.00015 0.00000 25 11D-1 0.02950 0.01475 0.01475 0.00000 26 11D+2 0.00512 0.00256 0.00256 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 28 12F 0 0.00011 0.00006 0.00006 0.00000 29 12F+1 0.00008 0.00004 0.00004 0.00000 30 12F-1 0.00293 0.00146 0.00146 0.00000 31 12F+2 0.00342 0.00171 0.00171 0.00000 32 12F-2 0.00000 0.00000 0.00000 0.00000 33 12F+3 0.00026 0.00013 0.00013 0.00000 34 12F-3 0.00123 0.00062 0.00062 0.00000 35 2 H 1S 0.23096 0.11548 0.11548 0.00000 36 2S 0.49713 0.24857 0.24857 0.00000 37 3S 0.11948 0.05974 0.05974 0.00000 38 4PX 0.00127 0.00064 0.00064 0.00000 39 4PY 0.00312 0.00156 0.00156 0.00000 40 4PZ 0.00316 0.00158 0.00158 0.00000 41 5PX 0.01609 0.00804 0.00804 0.00000 42 5PY 0.01140 0.00570 0.00570 0.00000 43 5PZ 0.01066 0.00533 0.00533 0.00000 44 6D 0 0.00034 0.00017 0.00017 0.00000 45 6D+1 0.00036 0.00018 0.00018 0.00000 46 6D-1 0.00055 0.00027 0.00027 0.00000 47 6D+2 0.00039 0.00019 0.00019 0.00000 48 6D-2 0.00039 0.00020 0.00020 0.00000 49 3 H 1S 0.23096 0.11548 0.11548 0.00000 50 2S 0.49713 0.24857 0.24857 0.00000 51 3S 0.11948 0.05974 0.05974 0.00000 52 4PX 0.00127 0.00064 0.00064 0.00000 53 4PY 0.00312 0.00156 0.00156 0.00000 54 4PZ 0.00316 0.00158 0.00158 0.00000 55 5PX 0.01609 0.00804 0.00804 0.00000 56 5PY 0.01140 0.00570 0.00570 0.00000 57 5PZ 0.01066 0.00533 0.00533 0.00000 58 6D 0 0.00034 0.00017 0.00017 0.00000 59 6D+1 0.00036 0.00018 0.00018 0.00000 60 6D-1 0.00055 0.00027 0.00027 0.00000 61 6D+2 0.00039 0.00019 0.00019 0.00000 62 6D-2 0.00039 0.00020 0.00020 0.00000 Condensed to atoms (all electrons): 1 2 3 1 S 15.483995 0.362706 0.362706 2 H 0.362706 0.547937 -0.015347 3 H 0.362706 -0.015347 0.547937 Atomic-Atomic Spin Densities. 1 2 3 1 S 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 S -0.209408 0.000000 2 H 0.104704 0.000000 3 H 0.104704 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 S 0.000000 0.000000 Electronic spatial extent (au): = 43.8401 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.1549 Tot= 1.1549 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.6653 YY= -12.2516 ZZ= -13.5883 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4969 YY= 1.9168 ZZ= 0.5801 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.5226 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3804 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.1921 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.6042 YYYY= -22.0631 ZZZZ= -24.0146 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.0603 XXZZ= -8.2441 YYZZ= -6.4318 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.285956109908D+01 E-N=-9.751913194540D+02 KE= 3.986836988163D+02 Symmetry A1 KE= 3.223496480470D+02 Symmetry A2 KE= 2.843836495170D-33 Symmetry B1 KE= 3.858619523934D+01 Symmetry B2 KE= 3.774785553004D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -91.963751 121.178021 2 (A1)--O -8.966612 18.707236 3 (B2)--O -6.647846 17.570579 4 (A1)--O -6.647066 17.586552 5 (B1)--O -6.645808 17.615275 6 (A1)--O -0.978250 2.032832 7 (B2)--O -0.586243 1.303348 8 (A1)--O -0.498975 1.670182 9 (B1)--O -0.383982 1.677823 10 (A1)--V 0.128407 0.671320 11 (B2)--V 0.151693 0.850779 12 (B2)--V 0.296225 0.568972 13 (A1)--V 0.361324 0.793365 14 (B1)--V 0.439657 1.234729 15 (A1)--V 0.446158 1.291940 16 (A1)--V 0.476264 1.152207 17 (A2)--V 0.503135 0.996876 18 (B1)--V 0.512228 1.015660 19 (B2)--V 0.527716 1.554958 20 (A1)--V 0.636447 1.974584 21 (A1)--V 0.806404 1.308014 22 (B2)--V 0.860094 1.331350 23 (A2)--V 1.012146 1.262551 24 (B2)--V 1.028796 1.381467 25 (B1)--V 1.083490 1.378427 26 (A1)--V 1.117572 1.512711 27 (B2)--V 1.388075 1.991136 28 (A1)--V 1.424181 2.517034 29 (A1)--V 1.792507 3.064215 30 (A2)--V 1.805501 3.166844 31 (B1)--V 1.820205 3.163842 32 (A1)--V 1.881369 3.366224 33 (B1)--V 1.895540 2.460493 34 (B2)--V 1.945647 3.581871 35 (B2)--V 2.040737 2.959714 36 (A1)--V 2.083765 3.784385 37 (B2)--V 2.134269 3.799063 38 (B1)--V 2.137115 3.334583 39 (A2)--V 2.203981 2.866571 40 (A1)--V 2.216846 3.394593 41 (B1)--V 2.308463 7.138955 42 (A1)--V 2.572926 6.916365 43 (A1)--V 2.835914 4.127993 44 (B2)--V 2.867246 4.662572 45 (B2)--V 2.972938 6.395615 46 (A2)--V 3.464743 3.778036 47 (A1)--V 3.517466 3.889459 48 (B2)--V 3.542929 3.941701 49 (B1)--V 3.674404 4.015987 50 (B2)--V 3.944669 4.504074 51 (B1)--V 3.945666 4.586195 52 (A2)--V 3.970749 4.609352 53 (A1)--V 3.974440 4.984407 54 (A1)--V 4.078627 7.269670 55 (B2)--V 4.280029 4.742528 56 (A2)--V 4.291589 4.720304 57 (B1)--V 4.311721 4.734216 58 (A1)--V 4.584831 6.212105 59 (B2)--V 4.601738 5.419824 60 (A1)--V 4.603666 5.633223 61 (B2)--V 5.186760 6.150846 62 (A1)--V 6.225617 10.241386 Total kinetic energy from orbitals= 3.986836988163D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 S(33) 0.00000 0.00000 0.00000 0.00000 2 H(1) 0.00000 0.00000 0.00000 0.00000 3 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 -------------------------------------------------------- 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 -------------------------------------------------------- --------------------------------------------------------------------------------- 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 S(33) 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 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 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 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Mar 27 02:59:53 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\H2S1\LOOS\27-Mar-2019\0\\ #p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\S\X,1,1.\H,1,1.34531822 ,2,46.20925632\H,1,1.34531822,2,46.20925632,3,180.,0\\Version=ES64L-G0 9RevD.01\State=1-A1\HF=-398.7127821\MP2=-398.903544\MP3=-398.9265656\P UHF=-398.7127821\PMP2-0=-398.903544\MP4SDQ=-398.9277199\CCSD=-398.9275 016\CCSD(T)=-398.9353813\RMSD=2.135e-09\PG=C02V [C2(S1),SGV(H2)]\\@ ALL OUR THINKING ABOUT NATURE MUST NECESSARILY MOVE IN CIRCLES OR SPIRALS; FOR WE CAN ONLY UNDERSTAND NATURE IF WE THINK ABOUT HER, AND WE CAN ONLY THINK BECAUSE OUR BRAIN IS BUILT IN ACCORDANCE WITH NATURE'S LAWS. -- TIMOTHY FERRIS, "GALAXIES" Job cpu time: 0 days 0 hours 1 minutes 25.0 seconds. File lengths (MBytes): RWF= 62 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 27 02:59:54 2019.