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/42959/Gau-126107.inp" -scrdir="/mnt/beegfs/tmpdir/42959/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 126108. 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 5-Apr-2019 ****************************************** %nproc=24 Will use up to 24 processors via shared memory. %mem=100GB ----------------------------------------- #p ROCCSD(T) aug-cc-pVTZ pop=full gfprint ----------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=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 Fri Apr 5 06:16:02 2019, MaxMem= 13421772800 cpu: 1.4 (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 Fri Apr 5 06:16:02 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 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 Fri Apr 5 06:16:02 2019, MaxMem= 13421772800 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: Aug-CC-pVTZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 13 primitive shells out of 86 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 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.195480818068 0.4970000000D-01 0.1000000000D+01 Atom S1 Shell 7 P 6 bf 7 - 9 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 8 P 6 bf 10 - 12 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 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.195480818068 0.8688000000D+00 0.1000000000D+01 Atom S1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.195480818068 0.1098000000D+00 0.1000000000D+01 Atom S1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.195480818068 0.3510000000D-01 0.1000000000D+01 Atom S1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.195480818068 0.2690000000D+00 0.1000000000D+01 Atom S1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.195480818068 0.8190000000D+00 0.1000000000D+01 Atom S1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.195480818068 0.1010000000D+00 0.1000000000D+01 Atom S1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.195480818068 0.5570000000D+00 0.1000000000D+01 Atom S1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 0.195480818068 0.2180000000D+00 0.1000000000D+01 Atom H2 Shell 17 S 3 bf 51 - 51 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 18 S 1 bf 52 - 52 0.000000000000 1.835203005100 -1.563846544547 0.3258000000D+00 0.1000000000D+01 Atom H2 Shell 19 S 1 bf 53 - 53 0.000000000000 1.835203005100 -1.563846544547 0.1027000000D+00 0.1000000000D+01 Atom H2 Shell 20 S 1 bf 54 - 54 0.000000000000 1.835203005100 -1.563846544547 0.2526000000D-01 0.1000000000D+01 Atom H2 Shell 21 P 1 bf 55 - 57 0.000000000000 1.835203005100 -1.563846544547 0.1407000000D+01 0.1000000000D+01 Atom H2 Shell 22 P 1 bf 58 - 60 0.000000000000 1.835203005100 -1.563846544547 0.3880000000D+00 0.1000000000D+01 Atom H2 Shell 23 P 1 bf 61 - 63 0.000000000000 1.835203005100 -1.563846544547 0.1020000000D+00 0.1000000000D+01 Atom H2 Shell 24 D 1 bf 64 - 68 0.000000000000 1.835203005100 -1.563846544547 0.1057000000D+01 0.1000000000D+01 Atom H2 Shell 25 D 1 bf 69 - 73 0.000000000000 1.835203005100 -1.563846544547 0.2470000000D+00 0.1000000000D+01 Atom H3 Shell 26 S 3 bf 74 - 74 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 27 S 1 bf 75 - 75 0.000000000000 -1.835203005100 -1.563846544547 0.3258000000D+00 0.1000000000D+01 Atom H3 Shell 28 S 1 bf 76 - 76 0.000000000000 -1.835203005100 -1.563846544547 0.1027000000D+00 0.1000000000D+01 Atom H3 Shell 29 S 1 bf 77 - 77 0.000000000000 -1.835203005100 -1.563846544547 0.2526000000D-01 0.1000000000D+01 Atom H3 Shell 30 P 1 bf 78 - 80 0.000000000000 -1.835203005100 -1.563846544547 0.1407000000D+01 0.1000000000D+01 Atom H3 Shell 31 P 1 bf 81 - 83 0.000000000000 -1.835203005100 -1.563846544547 0.3880000000D+00 0.1000000000D+01 Atom H3 Shell 32 P 1 bf 84 - 86 0.000000000000 -1.835203005100 -1.563846544547 0.1020000000D+00 0.1000000000D+01 Atom H3 Shell 33 D 1 bf 87 - 91 0.000000000000 -1.835203005100 -1.563846544547 0.1057000000D+01 0.1000000000D+01 Atom H3 Shell 34 D 1 bf 92 - 96 0.000000000000 -1.835203005100 -1.563846544547 0.2470000000D+00 0.1000000000D+01 There are 44 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 21 symmetry adapted cartesian basis functions of B1 symmetry. There are 32 symmetry adapted cartesian basis functions of B2 symmetry. There are 37 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 28 symmetry adapted basis functions of B2 symmetry. 96 basis functions, 168 primitive gaussians, 109 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 Fri Apr 5 06:16:02 2019, MaxMem= 13421772800 cpu: 1.0 (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= 96 RedAO= T EigKep= 1.86D-04 NBF= 37 12 19 28 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 37 12 19 28 Leave Link 302 at Fri Apr 5 06:16:03 2019, MaxMem= 13421772800 cpu: 4.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 5 06:16:03 2019, MaxMem= 13421772800 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.53D-02 ExpMax= 3.74D+05 ExpMxC= 1.18D+03 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= -398.369361602119 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (B2) (B1) (A2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Leave Link 401 at Fri Apr 5 06:16:03 2019, MaxMem= 13421772800 cpu: 5.2 (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=13676626. IVT= 57809 IEndB= 57809 NGot= 13421772800 MDV= 13416172478 LenX= 13416172478 LenY= 13416160156 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -398.688415127177 DIIS: error= 4.30D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -398.688415127177 IErMin= 1 ErrMin= 4.30D-02 ErrMax= 4.30D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-01 BMatP= 1.04D-01 IDIUse=3 WtCom= 5.70D-01 WtEn= 4.30D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.447 Goal= None Shift= 0.000 GapD= 0.447 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=2.21D-03 MaxDP=7.32D-02 OVMax= 3.87D-02 Cycle 2 Pass 1 IDiag 1: E= -398.712864279167 Delta-E= -0.024449151990 Rises=F Damp=F DIIS: error= 3.50D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -398.712864279167 IErMin= 2 ErrMin= 3.50D-03 ErrMax= 3.50D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.92D-04 BMatP= 1.04D-01 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.50D-02 Coeff-Com: -0.789D-02 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.761D-02 0.101D+01 Gap= 0.420 Goal= None Shift= 0.000 RMSDP=5.04D-04 MaxDP=1.85D-02 DE=-2.44D-02 OVMax= 1.14D-02 Cycle 3 Pass 1 IDiag 1: E= -398.713586930584 Delta-E= -0.000722651417 Rises=F Damp=F DIIS: error= 1.46D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -398.713586930584 IErMin= 3 ErrMin= 1.46D-03 ErrMax= 1.46D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D-05 BMatP= 5.92D-04 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.46D-02 Coeff-Com: -0.115D-02 0.116D+00 0.885D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.113D-02 0.114D+00 0.887D+00 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=6.53D-05 MaxDP=1.34D-03 DE=-7.23D-04 OVMax= 4.20D-03 Cycle 4 Pass 1 IDiag 1: E= -398.713671480243 Delta-E= -0.000084549659 Rises=F Damp=F DIIS: error= 5.07D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -398.713671480243 IErMin= 4 ErrMin= 5.07D-04 ErrMax= 5.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.33D-06 BMatP= 5.70D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.07D-03 Coeff-Com: -0.139D-02-0.778D-01-0.365D-01 0.112D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.138D-02-0.774D-01-0.363D-01 0.112D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=3.25D-05 MaxDP=8.75D-04 DE=-8.45D-05 OVMax= 1.87D-03 Cycle 5 Pass 1 IDiag 1: E= -398.713688495447 Delta-E= -0.000017015204 Rises=F Damp=F DIIS: error= 1.74D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -398.713688495447 IErMin= 5 ErrMin= 1.74D-04 ErrMax= 1.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-07 BMatP= 6.33D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.74D-03 Coeff-Com: 0.752D-03 0.531D-02-0.358D-01-0.299D+00 0.133D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.751D-03 0.530D-02-0.357D-01-0.299D+00 0.133D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=2.11D-04 DE=-1.70D-05 OVMax= 8.20D-04 Cycle 6 Pass 1 IDiag 1: E= -398.713690051068 Delta-E= -0.000001555621 Rises=F Damp=F DIIS: error= 2.66D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -398.713690051068 IErMin= 6 ErrMin= 2.66D-05 ErrMax= 2.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.80D-09 BMatP= 3.99D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.255D-04 0.151D-02 0.601D-02-0.581D-02-0.118D+00 0.112D+01 Coeff: -0.255D-04 0.151D-02 0.601D-02-0.581D-02-0.118D+00 0.112D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.64D-06 MaxDP=3.26D-05 DE=-1.56D-06 OVMax= 1.13D-04 Cycle 7 Pass 1 IDiag 1: E= -398.713690080088 Delta-E= -0.000000029020 Rises=F Damp=F DIIS: error= 4.49D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -398.713690080088 IErMin= 7 ErrMin= 4.49D-06 ErrMax= 4.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.61D-10 BMatP= 9.80D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.594D-04-0.592D-03 0.182D-02 0.239D-01-0.932D-01-0.726D-01 Coeff-Com: 0.114D+01 Coeff: -0.594D-04-0.592D-03 0.182D-02 0.239D-01-0.932D-01-0.726D-01 Coeff: 0.114D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=4.81D-07 MaxDP=1.14D-05 DE=-2.90D-08 OVMax= 2.79D-05 Cycle 8 Pass 1 IDiag 1: E= -398.713690082205 Delta-E= -0.000000002117 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -398.713690082205 IErMin= 8 ErrMin= 1.07D-06 ErrMax= 1.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-11 BMatP= 6.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.173D-04 0.148D-03-0.695D-03-0.673D-02 0.297D-01-0.604D-02 Coeff-Com: -0.339D+00 0.132D+01 Coeff: 0.173D-04 0.148D-03-0.695D-03-0.673D-02 0.297D-01-0.604D-02 Coeff: -0.339D+00 0.132D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=8.03D-08 MaxDP=2.80D-06 DE=-2.12D-09 OVMax= 6.40D-06 Cycle 9 Pass 1 IDiag 1: E= -398.713690082295 Delta-E= -0.000000000090 Rises=F Damp=F DIIS: error= 2.26D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -398.713690082295 IErMin= 9 ErrMin= 2.26D-07 ErrMax= 2.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-12 BMatP= 2.26D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.221D-05-0.129D-04 0.101D-03 0.860D-03-0.441D-02 0.871D-02 Coeff-Com: 0.327D-01-0.396D+00 0.136D+01 Coeff: -0.221D-05-0.129D-04 0.101D-03 0.860D-03-0.441D-02 0.871D-02 Coeff: 0.327D-01-0.396D+00 0.136D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=2.23D-08 MaxDP=5.79D-07 DE=-9.00D-11 OVMax= 1.53D-06 Cycle 10 Pass 1 IDiag 1: E= -398.713690082301 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 1.51D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -398.713690082301 IErMin=10 ErrMin= 1.51D-08 ErrMax= 1.51D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.30D-15 BMatP= 1.14D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.406D-06 0.130D-05-0.152D-04-0.152D-03 0.801D-03-0.197D-02 Coeff-Com: -0.528D-02 0.869D-01-0.337D+00 0.126D+01 Coeff: 0.406D-06 0.130D-05-0.152D-04-0.152D-03 0.801D-03-0.197D-02 Coeff: -0.528D-02 0.869D-01-0.337D+00 0.126D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=2.34D-09 MaxDP=5.90D-08 DE=-5.97D-12 OVMax= 8.87D-08 SCF Done: E(ROHF) = -398.713690082 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0001 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 3.986542736062D+02 PE=-9.751163687887D+02 EE= 1.648888440011D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Fri Apr 5 06:16:04 2019, MaxMem= 13421772800 cpu: 21.4 (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= 2.53D-02 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 1.44D-04 Largest valence mixing into a core orbital is 4.82D-04 Largest core mixing into a valence orbital is 1.44D-04 Range of M.O.s used for correlation: 6 96 NBasis= 96 NAE= 9 NBE= 9 NFC= 5 NFV= 0 NROrb= 91 NOA= 4 NOB= 4 NVA= 87 NVB= 87 **** Warning!!: The largest alpha MO coefficient is 0.21026218D+02 **** Warning!!: The largest beta MO coefficient is 0.21026218D+02 Singles contribution to E2= -0.7029192348D-15 Leave Link 801 at Fri Apr 5 06:16:04 2019, MaxMem= 13421772800 cpu: 9.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 4 LenV= 13421332859 LASXX= 368428 LTotXX= 368428 LenRXX= 752096 LTotAB= 383668 MaxLAS= 1500772 LenRXY= 0 NonZer= 1120524 LenScr= 2162688 LnRSAI= 1500772 LnScr1= 2883584 LExtra= 0 Total= 7299140 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 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= 13421332859 LASXX= 368428 LTotXX= 368428 LenRXX= 718924 LTotAB= 350496 MaxLAS= 1500772 LenRXY= 0 NonZer= 1087352 LenScr= 2162688 LnRSAI= 1500772 LnScr1= 2883584 LExtra= 0 Total= 7265968 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 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 = 0.8875538392D-02 E2= -0.2000788312D-01 alpha-beta T2 = 0.6056624099D-01 E2= -0.1550282550D+00 beta-beta T2 = 0.8875538392D-02 E2= -0.2000788312D-01 ANorm= 0.1038420588D+01 E2 = -0.1950440212D+00 EUMP2 = -0.39890873410354D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.39871369008D+03 E(PMP2)= -0.39890873410D+03 Leave Link 804 at Fri Apr 5 06:16:05 2019, MaxMem= 13421772800 cpu: 16.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 13421772800. 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=13620323. 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= 4656 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)= 0.28647860D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 4.9392131D-02 conv= 1.00D-05. RLE energy= -0.1894417323 E3= -0.22879896D-01 EROMP3= -0.39893161400D+03 E4(SDQ)= -0.87813749D-03 ROMP4(SDQ)= -0.39893249214D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.18927606 E(Corr)= -398.90296614 NORM(A)= 0.10358700D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 2.1243026D-01 conv= 1.00D-05. RLE energy= -0.1967281297 DE(Corr)= -0.21176849 E(CORR)= -398.92545857 Delta=-2.25D-02 NORM(A)= 0.10389203D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.6069448D-01 conv= 1.00D-05. RLE energy= -0.2079809836 DE(Corr)= -0.21339651 E(CORR)= -398.92708660 Delta=-1.63D-03 NORM(A)= 0.10445205D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 7.9640295D-02 conv= 1.00D-05. RLE energy= -0.2176092033 DE(Corr)= -0.21598077 E(CORR)= -398.92967085 Delta=-2.58D-03 NORM(A)= 0.10501772D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 7.6275074D-03 conv= 1.00D-05. RLE energy= -0.2182623141 DE(Corr)= -0.21833650 E(CORR)= -398.93202659 Delta=-2.36D-03 NORM(A)= 0.10506467D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 2.3840146D-03 conv= 1.00D-05. RLE energy= -0.2185622429 DE(Corr)= -0.21849097 E(CORR)= -398.93218105 Delta=-1.54D-04 NORM(A)= 0.10508427D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 2.9400518D-04 conv= 1.00D-05. RLE energy= -0.2185609224 DE(Corr)= -0.21856134 E(CORR)= -398.93225143 Delta=-7.04D-05 NORM(A)= 0.10508450D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.0349152D-04 conv= 1.00D-05. RLE energy= -0.2185613367 DE(Corr)= -0.21856166 E(CORR)= -398.93225174 Delta=-3.18D-07 NORM(A)= 0.10508448D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 2.8279260D-05 conv= 1.00D-05. RLE energy= -0.2185610794 DE(Corr)= -0.21856113 E(CORR)= -398.93225122 Delta= 5.26D-07 NORM(A)= 0.10508449D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.0936746D-05 conv= 1.00D-05. RLE energy= -0.2185612102 DE(Corr)= -0.21856120 E(CORR)= -398.93225128 Delta=-6.60D-08 NORM(A)= 0.10508450D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 3.0211494D-06 conv= 1.00D-05. RLE energy= -0.2185612222 DE(Corr)= -0.21856121 E(CORR)= -398.93225129 Delta=-1.05D-08 NORM(A)= 0.10508450D+01 CI/CC converged in 11 iterations to DelEn=-1.05D-08 Conv= 1.00D-07 ErrA1= 3.02D-06 Conv= 1.00D-05 Largest amplitude= 2.86D-02 Time for triples= 7065.78 seconds. T4(CCSD)= -0.86950067D-02 T5(CCSD)= 0.12576412D-03 CCSD(T)= -0.39894082054D+03 Discarding MO integrals. Leave Link 913 at Fri Apr 5 06:21:27 2019, MaxMem= 13421772800 cpu: 7420.7 (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) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (A2) (B1) (B1) (B2) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (B2) (B1) (A2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -91.96802 -8.96979 -6.65106 -6.65029 -6.64903 Alpha occ. eigenvalues -- -0.98003 -0.58780 -0.50076 -0.38542 Alpha virt. eigenvalues -- 0.02871 0.04939 0.09067 0.10029 0.10893 Alpha virt. eigenvalues -- 0.14108 0.16569 0.20645 0.21895 0.23842 Alpha virt. eigenvalues -- 0.24123 0.29475 0.33265 0.34007 0.36429 Alpha virt. eigenvalues -- 0.36821 0.36989 0.40069 0.40650 0.54022 Alpha virt. eigenvalues -- 0.55178 0.58072 0.60939 0.68942 0.69322 Alpha virt. eigenvalues -- 0.70722 0.78568 0.81561 0.82882 0.85035 Alpha virt. eigenvalues -- 0.87440 0.88269 0.89437 0.91577 0.95175 Alpha virt. eigenvalues -- 0.98786 0.99901 1.05364 1.07477 1.08349 Alpha virt. eigenvalues -- 1.10695 1.12566 1.16009 1.19664 1.27100 Alpha virt. eigenvalues -- 1.33745 1.57987 1.60803 1.61071 1.65468 Alpha virt. eigenvalues -- 1.69938 1.77185 1.80921 2.05113 2.05809 Alpha virt. eigenvalues -- 2.08667 2.19576 2.26046 2.35206 2.37134 Alpha virt. eigenvalues -- 2.41807 2.43274 2.54857 2.59784 2.62534 Alpha virt. eigenvalues -- 2.68467 2.84363 3.07574 3.44367 3.53822 Alpha virt. eigenvalues -- 3.87606 3.94608 3.96423 4.00069 4.21974 Alpha virt. eigenvalues -- 4.31830 4.34010 4.40331 4.43906 4.52058 Alpha virt. eigenvalues -- 4.55605 4.60160 4.71208 4.86447 4.95845 Alpha virt. eigenvalues -- 5.48745 7.65622 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O Eigenvalues -- -91.96802 -8.96979 -6.65106 -6.65029 -6.64903 1 1 S 1S 0.99924 -0.27688 0.00000 -0.00156 0.00000 2 2S 0.00331 0.98571 0.00000 0.00678 0.00000 3 3S 0.00050 -0.00933 0.00000 -0.00006 0.00000 4 4S -0.00075 0.07014 0.00000 -0.00216 0.00000 5 5S -0.00015 0.00666 0.00000 0.00680 0.00000 6 6S -0.00006 0.00108 0.00000 -0.00062 0.00000 7 7PX 0.00000 0.00000 0.00000 0.00000 0.97183 8 7PY 0.00000 0.00000 0.97007 0.00000 0.00000 9 7PZ -0.00009 -0.00464 0.00000 0.97071 0.00000 10 8PX 0.00000 0.00000 0.00000 0.00000 -0.00642 11 8PY 0.00000 0.00000 -0.01148 0.00000 0.00000 12 8PZ -0.00020 0.00087 0.00000 -0.00936 0.00000 13 9PX 0.00000 0.00000 0.00000 0.00000 0.06048 14 9PY 0.00000 0.00000 0.06483 0.00000 0.00000 15 9PZ 0.00009 -0.00163 0.00000 0.06316 0.00000 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00122 17 10PY 0.00000 0.00000 0.00611 0.00000 0.00000 18 10PZ 0.00008 -0.00171 0.00000 -0.00032 0.00000 19 11PX 0.00000 0.00000 0.00000 0.00000 -0.00052 20 11PY 0.00000 0.00000 0.00019 0.00000 0.00000 21 11PZ 0.00001 -0.00012 0.00000 -0.00012 0.00000 22 12D 0 0.00004 -0.00022 0.00000 0.00287 0.00000 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00156 24 12D-1 0.00000 0.00000 0.00421 0.00000 0.00000 25 12D+2 -0.00004 0.00057 0.00000 -0.00046 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 13D 0 0.00000 0.00015 0.00000 -0.00112 0.00000 28 13D+1 0.00000 0.00000 0.00000 0.00000 -0.00083 29 13D-1 0.00000 0.00000 -0.00113 0.00000 0.00000 30 13D+2 -0.00001 -0.00066 0.00000 0.00007 0.00000 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 32 14D 0 -0.00002 0.00015 0.00000 -0.00028 0.00000 33 14D+1 0.00000 0.00000 0.00000 0.00000 -0.00007 34 14D-1 0.00000 0.00000 -0.00170 0.00000 0.00000 35 14D+2 0.00002 -0.00033 0.00000 -0.00028 0.00000 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 15F 0 0.00000 0.00009 0.00000 -0.00013 0.00000 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00005 39 15F-1 0.00000 0.00000 -0.00006 0.00000 0.00000 40 15F+2 0.00002 0.00021 0.00000 -0.00026 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 -0.00015 43 15F-3 0.00000 0.00000 -0.00007 0.00000 0.00000 44 16F 0 0.00000 -0.00003 0.00000 -0.00027 0.00000 45 16F+1 0.00000 0.00000 0.00000 0.00000 -0.00030 46 16F-1 0.00000 0.00000 -0.00101 0.00000 0.00000 47 16F+2 0.00000 -0.00019 0.00000 0.00084 0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00042 50 16F-3 0.00000 0.00000 0.00047 0.00000 0.00000 51 2 H 1S 0.00000 0.00027 0.00021 -0.00014 0.00000 52 2S -0.00011 0.00053 0.00522 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0.01267 0.00000 20 11PY -0.00319 -0.00160 -0.00160 0.00000 21 11PZ 0.00404 0.00202 0.00202 0.00000 22 12D 0 0.00346 0.00173 0.00173 0.00000 23 12D+1 0.00060 0.00030 0.00030 0.00000 24 12D-1 0.05723 0.02861 0.02861 0.00000 25 12D+2 0.00767 0.00384 0.00384 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 27 13D 0 0.00208 0.00104 0.00104 0.00000 28 13D+1 0.00037 0.00018 0.00018 0.00000 29 13D-1 0.02977 0.01488 0.01488 0.00000 30 13D+2 0.00539 0.00269 0.00269 0.00000 31 13D-2 0.00000 0.00000 0.00000 0.00000 32 14D 0 0.00154 0.00077 0.00077 0.00000 33 14D+1 0.00034 0.00017 0.00017 0.00000 34 14D-1 0.01308 0.00654 0.00654 0.00000 35 14D+2 0.00094 0.00047 0.00047 0.00000 36 14D-2 0.00000 0.00000 0.00000 0.00000 37 15F 0 0.00015 0.00008 0.00008 0.00000 38 15F+1 0.00006 0.00003 0.00003 0.00000 39 15F-1 0.00314 0.00157 0.00157 0.00000 40 15F+2 0.00360 0.00180 0.00180 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00021 0.00010 0.00010 0.00000 43 15F-3 0.00125 0.00062 0.00062 0.00000 44 16F 0 -0.00015 -0.00007 -0.00007 0.00000 45 16F+1 0.00005 0.00003 0.00003 0.00000 46 16F-1 0.00090 0.00045 0.00045 0.00000 47 16F+2 -0.00012 -0.00006 -0.00006 0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00020 0.00010 0.00010 0.00000 50 16F-3 0.00030 0.00015 0.00015 0.00000 51 2 H 1S 0.23217 0.11608 0.11608 0.00000 52 2S 0.47347 0.23674 0.23674 0.00000 53 3S 0.06929 0.03465 0.03465 0.00000 54 4S 0.00175 0.00087 0.00087 0.00000 55 5PX 0.00137 0.00068 0.00068 0.00000 56 5PY 0.00324 0.00162 0.00162 0.00000 57 5PZ 0.00325 0.00162 0.00162 0.00000 58 6PX 0.01494 0.00747 0.00747 0.00000 59 6PY 0.00963 0.00481 0.00481 0.00000 60 6PZ 0.00926 0.00463 0.00463 0.00000 61 7PX 0.01237 0.00618 0.00618 0.00000 62 7PY 0.00106 0.00053 0.00053 0.00000 63 7PZ -0.00160 -0.00080 -0.00080 0.00000 64 8D 0 0.00034 0.00017 0.00017 0.00000 65 8D+1 0.00033 0.00017 0.00017 0.00000 66 8D-1 0.00054 0.00027 0.00027 0.00000 67 8D+2 0.00035 0.00018 0.00018 0.00000 68 8D-2 0.00038 0.00019 0.00019 0.00000 69 9D 0 0.00060 0.00030 0.00030 0.00000 70 9D+1 0.00167 0.00084 0.00084 0.00000 71 9D-1 0.00138 0.00069 0.00069 0.00000 72 9D+2 -0.00030 -0.00015 -0.00015 0.00000 73 9D-2 0.00199 0.00100 0.00100 0.00000 74 3 H 1S 0.23217 0.11608 0.11608 0.00000 75 2S 0.47347 0.23674 0.23674 0.00000 76 3S 0.06929 0.03465 0.03465 0.00000 77 4S 0.00175 0.00087 0.00087 0.00000 78 5PX 0.00137 0.00068 0.00068 0.00000 79 5PY 0.00324 0.00162 0.00162 0.00000 80 5PZ 0.00325 0.00162 0.00162 0.00000 81 6PX 0.01494 0.00747 0.00747 0.00000 82 6PY 0.00963 0.00481 0.00481 0.00000 83 6PZ 0.00926 0.00463 0.00463 0.00000 84 7PX 0.01237 0.00618 0.00618 0.00000 85 7PY 0.00106 0.00053 0.00053 0.00000 86 7PZ -0.00160 -0.00080 -0.00080 0.00000 87 8D 0 0.00034 0.00017 0.00017 0.00000 88 8D+1 0.00033 0.00017 0.00017 0.00000 89 8D-1 0.00054 0.00027 0.00027 0.00000 90 8D+2 0.00035 0.00018 0.00018 0.00000 91 8D-2 0.00038 0.00019 0.00019 0.00000 92 9D 0 0.00060 0.00030 0.00030 0.00000 93 9D+1 0.00167 0.00084 0.00084 0.00000 94 9D-1 0.00138 0.00069 0.00069 0.00000 95 9D+2 -0.00030 -0.00015 -0.00015 0.00000 96 9D-2 0.00199 0.00100 0.00100 0.00000 Condensed to atoms (all electrons): 1 2 3 1 S 15.563054 0.380983 0.380983 2 H 0.380983 0.449970 0.006536 3 H 0.380983 0.006536 0.449970 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 -0.325021 0.000000 2 H 0.162510 0.000000 3 H 0.162510 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): = 44.0926 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.0914 Tot= 1.0914 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.8522 YY= -12.3190 ZZ= -13.6736 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5706 YY= 1.9626 ZZ= 0.6080 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.3323 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2870 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.1939 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25.2290 YYYY= -22.3626 ZZZZ= -24.6080 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.4480 XXZZ= -8.6355 YYZZ= -6.5298 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.285956109908D+01 E-N=-9.751163689753D+02 KE= 3.986542736062D+02 Symmetry A1 KE= 3.223438814010D+02 Symmetry A2 KE=-4.650662683225D-20 Symmetry B1 KE= 3.856169412845D+01 Symmetry B2 KE= 3.774869807683D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -91.968025 121.178074 2 (A1)--O -8.969794 18.707159 3 (B2)--O -6.651060 17.568340 4 (A1)--O -6.650293 17.584828 5 (B1)--O -6.649026 17.613667 6 (A1)--O -0.980032 2.034997 7 (B2)--O -0.587799 1.306009 8 (A1)--O -0.500757 1.666884 9 (B1)--O -0.385418 1.667180 10 (A1)--V 0.028709 0.101041 11 (B2)--V 0.049385 0.082696 12 (A1)--V 0.090667 0.156082 13 (B1)--V 0.100292 0.200851 14 (B2)--V 0.108934 0.222891 15 (A1)--V 0.141078 0.487504 16 (B2)--V 0.165686 0.722333 17 (A1)--V 0.206450 0.377580 18 (A1)--V 0.218954 0.447204 19 (A2)--V 0.238417 0.338989 20 (B1)--V 0.241232 0.356335 21 (B2)--V 0.294754 0.466630 22 (A1)--V 0.332653 0.470931 23 (B2)--V 0.340074 0.408523 24 (B1)--V 0.364285 0.492717 25 (A1)--V 0.368207 0.494562 26 (A2)--V 0.369893 0.418459 27 (A1)--V 0.400687 1.025562 28 (B2)--V 0.406496 0.915818 29 (B2)--V 0.540220 0.730600 30 (A1)--V 0.551782 0.906681 31 (B1)--V 0.580715 1.323154 32 (A1)--V 0.609391 1.455648 33 (A1)--V 0.689416 1.053685 34 (A2)--V 0.693217 1.126170 35 (B1)--V 0.707217 1.120924 36 (B1)--V 0.785681 0.892418 37 (B2)--V 0.815610 1.308007 38 (A1)--V 0.828816 1.192242 39 (B2)--V 0.850348 1.262934 40 (B2)--V 0.874404 1.191724 41 (A2)--V 0.882689 1.082515 42 (A1)--V 0.894365 1.158326 43 (B1)--V 0.915767 1.101696 44 (A1)--V 0.951755 1.330903 45 (A1)--V 0.987860 1.740241 46 (B2)--V 0.999013 1.141406 47 (A2)--V 1.053642 1.121736 48 (B1)--V 1.074771 1.160992 49 (B2)--V 1.083488 1.261204 50 (A1)--V 1.106952 1.302300 51 (A2)--V 1.125663 1.209939 52 (B1)--V 1.160088 1.248774 53 (A1)--V 1.196640 1.321843 54 (B2)--V 1.271001 1.376908 55 (B2)--V 1.337446 1.867986 56 (A1)--V 1.579875 2.899035 57 (B2)--V 1.608031 1.931796 58 (B1)--V 1.610712 2.337830 59 (A2)--V 1.654680 1.946758 60 (A1)--V 1.699380 2.199248 61 (A1)--V 1.771849 3.351593 62 (B2)--V 1.809213 2.685076 63 (A2)--V 2.051128 3.327994 64 (B1)--V 2.058091 3.420152 65 (A1)--V 2.086667 3.433248 66 (A1)--V 2.195755 3.512246 67 (B2)--V 2.260464 3.527269 68 (B1)--V 2.352062 3.350285 69 (B1)--V 2.371340 3.984027 70 (A1)--V 2.418072 3.886269 71 (B2)--V 2.432744 3.256636 72 (A2)--V 2.548571 3.194929 73 (B2)--V 2.597836 4.108002 74 (A1)--V 2.625344 3.617809 75 (B1)--V 2.684668 6.351742 76 (A1)--V 2.843627 6.231080 77 (B2)--V 3.075744 5.220049 78 (A1)--V 3.443666 5.618648 79 (B2)--V 3.538224 7.152806 80 (A2)--V 3.876061 4.187753 81 (A1)--V 3.946085 4.388535 82 (B2)--V 3.964228 4.368269 83 (B1)--V 4.000686 4.336615 84 (B2)--V 4.219743 4.648354 85 (B1)--V 4.318301 4.807874 86 (A2)--V 4.340098 4.764435 87 (A1)--V 4.403312 5.062521 88 (B1)--V 4.439065 5.043777 89 (A2)--V 4.520582 5.142701 90 (B2)--V 4.556052 5.160906 91 (A1)--V 4.601602 5.648681 92 (A1)--V 4.712078 5.545585 93 (B2)--V 4.864472 5.724112 94 (A1)--V 4.958454 7.247079 95 (B2)--V 5.487453 6.443938 96 (A1)--V 7.656220 14.201524 Total kinetic energy from orbitals= 3.986542736062D+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 Fri Apr 5 06:21:27 2019, MaxMem= 13421772800 cpu: 6.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\H2S1\LOOS\05-Apr-2019 \0\\#p ROCCSD(T) aug-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-G09RevD.01\State=1-A1\HF=-398.7136901\MP2=-398.9087341\MP3=-398. 931614\PUHF=-398.7136901\PMP2-0=-398.9087341\MP4SDQ=-398.9324921\CCSD= -398.9322513\CCSD(T)=-398.9408205\RMSD=2.344e-09\PG=C02V [C2(S1),SGV(H 2)]\\@ FIREWORKS ENDED AND SPECTATORS GONE AWAY.... AH, HOW VAST AND DARK SHIKI Job cpu time: 0 days 2 hours 4 minutes 52.5 seconds. File lengths (MBytes): RWF= 104 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 5 06:21:27 2019.