Entering Gaussian System, Link 0=g09 Input=S2.inp Output=S2.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-193310.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 193311. 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 05:11:05 2019, MaxMem= 0 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 3 S S 1 R Variables: R 1.91216 NAtoms= 2 NQM= 2 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 IAtWgt= 32 32 AtmWgt= 31.9720718 31.9720718 NucSpn= 0 0 AtZEff= 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 AtZNuc= 16.0000000 16.0000000 Leave Link 101 at Wed Mar 27 05:11:05 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 16 0 0.000000 0.000000 1.912155 --------------------------------------------------------------------- Stoichiometry S2(3) Framework group D*H[C*(S.S)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 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 0.956078 2 16 0 0.000000 0.000000 -0.956078 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 8.6462951 8.6462951 Leave Link 202 at Wed Mar 27 05:11:05 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: 26 primitive shells out of 120 were deleted. AO basis set (Overlap normalization): Atom S1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 1.806724995862 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 1.806724995862 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 1.806724995862 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 1.806724995862 0.7767000000D+00 0.1000000000D+01 Atom S1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.806724995862 0.1322000000D+00 0.1000000000D+01 Atom S1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 1.806724995862 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 1.806724995862 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 1.806724995862 0.8688000000D+00 0.1000000000D+01 Atom S1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 1.806724995862 0.1098000000D+00 0.1000000000D+01 Atom S1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 1.806724995862 0.2690000000D+00 0.1000000000D+01 Atom S1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 1.806724995862 0.8190000000D+00 0.1000000000D+01 Atom S1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 1.806724995862 0.5570000000D+00 0.1000000000D+01 Atom S2 Shell 13 S 11 bf 35 - 35 0.000000000000 0.000000000000 -1.806724995862 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 S2 Shell 14 S 9 bf 36 - 36 0.000000000000 0.000000000000 -1.806724995862 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 S2 Shell 15 S 8 bf 37 - 37 0.000000000000 0.000000000000 -1.806724995862 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 S2 Shell 16 S 1 bf 38 - 38 0.000000000000 0.000000000000 -1.806724995862 0.7767000000D+00 0.1000000000D+01 Atom S2 Shell 17 S 1 bf 39 - 39 0.000000000000 0.000000000000 -1.806724995862 0.1322000000D+00 0.1000000000D+01 Atom S2 Shell 18 P 6 bf 40 - 42 0.000000000000 0.000000000000 -1.806724995862 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 S2 Shell 19 P 6 bf 43 - 45 0.000000000000 0.000000000000 -1.806724995862 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 S2 Shell 20 P 1 bf 46 - 48 0.000000000000 0.000000000000 -1.806724995862 0.8688000000D+00 0.1000000000D+01 Atom S2 Shell 21 P 1 bf 49 - 51 0.000000000000 0.000000000000 -1.806724995862 0.1098000000D+00 0.1000000000D+01 Atom S2 Shell 22 D 1 bf 52 - 56 0.000000000000 0.000000000000 -1.806724995862 0.2690000000D+00 0.1000000000D+01 Atom S2 Shell 23 D 1 bf 57 - 61 0.000000000000 0.000000000000 -1.806724995862 0.8190000000D+00 0.1000000000D+01 Atom S2 Shell 24 F 1 bf 62 - 68 0.000000000000 0.000000000000 -1.806724995862 0.5570000000D+00 0.1000000000D+01 There are 18 symmetry adapted cartesian basis functions of AG symmetry. There are 3 symmetry adapted cartesian basis functions of B1G symmetry. There are 9 symmetry adapted cartesian basis functions of B2G symmetry. There are 9 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 18 symmetry adapted cartesian basis functions of B1U symmetry. There are 9 symmetry adapted cartesian basis functions of B2U symmetry. There are 9 symmetry adapted cartesian basis functions of B3U symmetry. There are 15 symmetry adapted basis functions of AG symmetry. There are 3 symmetry adapted basis functions of B1G symmetry. There are 8 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 15 symmetry adapted basis functions of B1U symmetry. There are 8 symmetry adapted basis functions of B2U symmetry. There are 8 symmetry adapted basis functions of B3U symmetry. 68 basis functions, 188 primitive gaussians, 78 cartesian basis functions 17 alpha electrons 15 beta electrons nuclear repulsion energy 70.8464211727 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= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Wed Mar 27 05:11:05 2019, MaxMem= 33554432 cpu: 0.0 (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= 68 RedAO= T EigKep= 4.78D-03 NBF= 15 3 8 8 3 15 8 8 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 15 3 8 8 3 15 8 8 Leave Link 302 at Wed Mar 27 05:11:05 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 05:11:06 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.10D-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= -794.268732028776 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (PIU) (PIU) (SGU) (DLTG) (DLTG) (SGG) (PIU) (PIU) (PIG) (PIG) (DLTU) (DLTU) (SGU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG) (DLTG) (DLTG) (DLTU) (DLTU) (PHIU) (PHIU) (PIG) (PIG) (SGU) (PHIG) (PHIG) (PIU) (PIU) (SGG) (PIU) (PIU) (PIG) (PIG) (DLTU) (DLTU) (SGU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 3-SGG. Leave Link 401 at Wed Mar 27 05:11:06 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=4806336. IVT= 38098 IEndB= 38098 NGot= 33554432 MDV= 32790873 LenX= 32790873 LenY= 32784348 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= 2346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -795.048729572570 DIIS: error= 8.01D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -795.048729572570 IErMin= 1 ErrMin= 8.01D-02 ErrMax= 8.01D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-01 BMatP= 1.79D-01 IDIUse=3 WtCom= 1.99D-01 WtEn= 8.01D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.264 Goal= None Shift= 0.000 GapD= 0.264 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.82D-03 MaxDP=6.32D-02 OVMax= 2.82D-02 Cycle 2 Pass 1 IDiag 1: E= -795.064468818851 Delta-E= -0.015739246280 Rises=F Damp=T DIIS: error= 3.95D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -795.064468818851 IErMin= 2 ErrMin= 3.95D-02 ErrMax= 3.95D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-02 BMatP= 1.79D-01 IDIUse=3 WtCom= 6.05D-01 WtEn= 3.95D-01 Coeff-Com: -0.978D+00 0.198D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.592D+00 0.159D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.42D-03 MaxDP=3.06D-02 DE=-1.57D-02 OVMax= 5.81D-03 Cycle 3 Pass 1 IDiag 1: E= -795.080922821826 Delta-E= -0.016454002976 Rises=F Damp=F DIIS: error= 1.17D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -795.080922821826 IErMin= 3 ErrMin= 1.17D-03 ErrMax= 1.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.31D-05 BMatP= 4.42D-02 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.17D-02 Coeff-Com: 0.150D+00-0.314D+00 0.116D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.148D+00-0.310D+00 0.116D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=2.47D-04 MaxDP=4.72D-03 DE=-1.65D-02 OVMax= 4.18D-03 Cycle 4 Pass 1 IDiag 1: E= -795.081002535220 Delta-E= -0.000079713393 Rises=F Damp=F DIIS: error= 2.99D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -795.081002535220 IErMin= 4 ErrMin= 2.99D-04 ErrMax= 2.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-06 BMatP= 6.31D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.99D-03 Coeff-Com: 0.545D-01-0.111D+00 0.108D+00 0.949D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.544D-01-0.111D+00 0.108D+00 0.949D+00 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=3.23D-05 MaxDP=5.90D-04 DE=-7.97D-05 OVMax= 7.67D-04 Cycle 5 Pass 1 IDiag 1: E= -795.081006396458 Delta-E= -0.000003861238 Rises=F Damp=F DIIS: error= 7.37D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -795.081006396458 IErMin= 5 ErrMin= 7.37D-05 ErrMax= 7.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-07 BMatP= 2.75D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.760D-02 0.159D-01-0.582D-02-0.312D+00 0.131D+01 Coeff: -0.760D-02 0.159D-01-0.582D-02-0.312D+00 0.131D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=1.34D-05 MaxDP=2.63D-04 DE=-3.86D-06 OVMax= 2.53D-04 Cycle 6 Pass 1 IDiag 1: E= -795.081006690105 Delta-E= -0.000000293647 Rises=F Damp=F DIIS: error= 1.38D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -795.081006690105 IErMin= 6 ErrMin= 1.38D-05 ErrMax= 1.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.30D-09 BMatP= 1.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-02 0.269D-02-0.711D-02-0.369D-01 0.102D+00 0.941D+00 Coeff: -0.129D-02 0.269D-02-0.711D-02-0.369D-01 0.102D+00 0.941D+00 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=1.50D-06 MaxDP=2.59D-05 DE=-2.94D-07 OVMax= 4.97D-05 Cycle 7 Pass 1 IDiag 1: E= -795.081006696564 Delta-E= -0.000000006459 Rises=F Damp=F DIIS: error= 2.83D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -795.081006696564 IErMin= 7 ErrMin= 2.83D-06 ErrMax= 2.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-10 BMatP= 4.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-03 0.336D-03-0.181D-02 0.765D-02-0.246D-01 0.712D-01 Coeff-Com: 0.947D+00 Coeff: -0.164D-03 0.336D-03-0.181D-02 0.765D-02-0.246D-01 0.712D-01 Coeff: 0.947D+00 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=2.50D-07 MaxDP=2.45D-06 DE=-6.46D-09 OVMax= 6.88D-06 Cycle 8 Pass 1 IDiag 1: E= -795.081006696908 Delta-E= -0.000000000344 Rises=F Damp=F DIIS: error= 8.25D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -795.081006696908 IErMin= 8 ErrMin= 8.25D-07 ErrMax= 8.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-11 BMatP= 2.97D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-05-0.509D-05 0.237D-03 0.281D-02-0.799D-02-0.673D-01 Coeff-Com: 0.896D-01 0.983D+00 Coeff: -0.154D-05-0.509D-05 0.237D-03 0.281D-02-0.799D-02-0.673D-01 Coeff: 0.896D-01 0.983D+00 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=1.04D-07 MaxDP=1.68D-06 DE=-3.44D-10 OVMax= 3.31D-06 Cycle 9 Pass 1 IDiag 1: E= -795.081006696943 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 1.56D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -795.081006696943 IErMin= 9 ErrMin= 1.56D-07 ErrMax= 1.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.22D-13 BMatP= 1.79D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.175D-04-0.333D-04 0.207D-04-0.824D-03 0.241D-02 0.140D-01 Coeff-Com: -0.581D-01-0.279D+00 0.132D+01 Coeff: 0.175D-04-0.333D-04 0.207D-04-0.824D-03 0.241D-02 0.140D-01 Coeff: -0.581D-01-0.279D+00 0.132D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=2.27D-08 MaxDP=2.78D-07 DE=-3.47D-11 OVMax= 8.22D-07 Cycle 10 Pass 1 IDiag 1: E= -795.081006696943 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.08D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -795.081006696943 IErMin=10 ErrMin= 2.08D-08 ErrMax= 2.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-14 BMatP= 6.22D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-05 0.190D-05 0.132D-05 0.122D-03-0.490D-03-0.941D-03 Coeff-Com: 0.102D-01 0.394D-01-0.281D+00 0.123D+01 Coeff: -0.113D-05 0.190D-05 0.132D-05 0.122D-03-0.490D-03-0.941D-03 Coeff: 0.102D-01 0.394D-01-0.281D+00 0.123D+01 Gap= 0.254 Goal= None Shift= 0.000 RMSDP=3.66D-09 MaxDP=7.14D-08 DE=-3.41D-13 OVMax= 6.58D-08 SCF Done: E(ROHF) = -795.081006697 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0002 = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 = 0.000000000000E+00 KE= 7.949579243516D+02 PE=-2.034969732855D+03 EE= 3.740843806337D+02 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 Leave Link 502 at Wed Mar 27 05:11:07 2019, MaxMem= 33554432 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 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 = 1.0000 = 2.0000 S= 1.0000 ExpMin= 1.10D-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 4.89D-04 Largest core mixing into a valence orbital is 1.83D-04 Largest valence mixing into a core orbital is 5.16D-04 Largest core mixing into a valence orbital is 2.19D-04 Range of M.O.s used for correlation: 11 68 NBasis= 68 NAE= 17 NBE= 15 NFC= 10 NFV= 0 NROrb= 58 NOA= 7 NOB= 5 NVA= 51 NVB= 53 Singles contribution to E2= -0.7837719318D-02 Leave Link 801 at Wed Mar 27 05:11:07 2019, MaxMem= 33554432 cpu: 0.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 7 LenV= 33219109 LASXX= 78741 LTotXX= 78741 LenRXX= 163661 LTotAB= 84920 MaxLAS= 703598 LenRXY= 0 NonZer= 242402 LenScr= 720896 LnRSAI= 703598 LnScr1= 1572864 LExtra= 0 Total= 3161019 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 7. (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= 5 LenV= 33219109 LASXX= 58091 LTotXX= 58091 LenRXX= 106323 LTotAB= 48232 MaxLAS= 502570 LenRXY= 0 NonZer= 164414 LenScr= 720896 LnRSAI= 502570 LnScr1= 1441792 LExtra= 0 Total= 2771581 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 5. (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 = 0.2052158168D-01 E2= -0.4666706655D-01 alpha-beta T2 = 0.1079767852D+00 E2= -0.2410567343D+00 beta-beta T2 = 0.2766360015D-01 E2= -0.4239737681D-01 ANorm= 0.1078687816D+01 E2 = -0.3379588970D+00 EUMP2 = -0.79541896559390D+03 (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 E(PUHF)= -0.79508100670D+03 E(PMP2)= -0.79541896559D+03 Leave Link 804 at Wed Mar 27 05:11:09 2019, MaxMem= 33554432 cpu: 1.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 10 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=4702969. 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= 2346 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= 35 NAA= 21 NBB= 10. DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. MP4(R+Q)= 0.32291702D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 1.4483936D-01 conv= 1.00D-05. RLE energy= -0.3245422418 E3= -0.18558703D-01 EROMP3= -0.79543752430D+03 E4(SDQ)= 0.13712599D-02 ROMP4(SDQ)= -0.79543615304D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.32396686 E(Corr)= -795.40497356 NORM(A)= 0.10712759D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 4.8165160D-01 conv= 1.00D-05. RLE energy= -0.3345426879 DE(Corr)= -0.34267801 E(CORR)= -795.42368470 Delta=-1.87D-02 NORM(A)= 0.10746964D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 2.5311860D-01 conv= 1.00D-05. RLE energy= -0.3438299339 DE(Corr)= -0.34828176 E(CORR)= -795.42928845 Delta=-5.60D-03 NORM(A)= 0.10795200D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 1.7927167D-01 conv= 1.00D-05. RLE energy= -0.3523362389 DE(Corr)= -0.34971124 E(CORR)= -795.43071793 Delta=-1.43D-03 NORM(A)= 0.10845107D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 2.6394742D-02 conv= 1.00D-05. RLE energy= -0.3537235794 DE(Corr)= -0.35334152 E(CORR)= -795.43434822 Delta=-3.63D-03 NORM(A)= 0.10854840D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 4.1531595D-03 conv= 1.00D-05. RLE energy= -0.3539409499 DE(Corr)= -0.35385265 E(CORR)= -795.43485935 Delta=-5.11D-04 NORM(A)= 0.10856421D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 7.4815794D-04 conv= 1.00D-05. RLE energy= -0.3539320013 DE(Corr)= -0.35393238 E(CORR)= -795.43493908 Delta=-7.97D-05 NORM(A)= 0.10856418D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 2.3388394D-04 conv= 1.00D-05. RLE energy= -0.3539339114 DE(Corr)= -0.35393382 E(CORR)= -795.43494052 Delta=-1.44D-06 NORM(A)= 0.10856425D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 6.0319773D-05 conv= 1.00D-05. RLE energy= -0.3539332220 DE(Corr)= -0.35393313 E(CORR)= -795.43493983 Delta= 6.91D-07 NORM(A)= 0.10856423D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 1.6995207D-05 conv= 1.00D-05. RLE energy= -0.3539334471 DE(Corr)= -0.35393349 E(CORR)= -795.43494019 Delta=-3.60D-07 NORM(A)= 0.10856424D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 5.3827797D-06 conv= 1.00D-05. RLE energy= -0.3539333944 DE(Corr)= -0.35393338 E(CORR)= -795.43494007 Delta= 1.15D-07 NORM(A)= 0.10856424D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 1.7562277D-06 conv= 1.00D-05. RLE energy= -0.3539334109 DE(Corr)= -0.35393341 E(CORR)= -795.43494011 Delta=-3.43D-08 NORM(A)= 0.10856424D+01 CI/CC converged in 12 iterations to DelEn=-3.43D-08 Conv= 1.00D-07 ErrA1= 1.76D-06 Conv= 1.00D-05 Largest amplitude= 8.36D-02 Time for triples= 98.16 seconds. T4(CCSD)= -0.20185328D-01 T5(CCSD)= -0.76999001D-04 CCSD(T)= -0.79545520243D+03 Discarding MO integrals. Leave Link 913 at Wed Mar 27 05:19:43 2019, MaxMem= 33554432 cpu: 106.8 (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 (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (PIU) (PIU) (SGU) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIU) (PIU) (DLTU) (DLTU) (SGU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG) (DLTG) (DLTG) (DLTU) (DLTU) (PHIU) (PHIU) (PIG) (PIG) (SGU) (PHIG) (PHIG) (PIU) (PIU) (SGG) (PIU) (PIU) (DLTU) (DLTU) (PIG) (PIG) (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) The electronic state is 3-SGG. Alpha occ. eigenvalues -- -92.02141 -92.02140 -9.02033 -9.02002 -6.70555 Alpha occ. eigenvalues -- -6.70555 -6.70549 -6.70549 -6.69784 -6.69695 Alpha occ. eigenvalues -- -1.10712 -0.86063 -0.53566 -0.52835 -0.52835 Alpha occ. eigenvalues -- -0.36840 -0.36840 Alpha virt. eigenvalues -- 0.12191 0.31817 0.36390 0.36390 0.37639 Alpha virt. eigenvalues -- 0.42762 0.42762 0.42848 0.44413 0.44413 Alpha virt. eigenvalues -- 0.44815 0.44815 0.57382 0.57382 0.72494 Alpha virt. eigenvalues -- 0.81490 0.83774 0.83774 1.13566 1.60893 Alpha virt. eigenvalues -- 1.63750 1.63750 1.70379 1.70379 1.76659 Alpha virt. eigenvalues -- 1.76659 1.81139 1.81139 1.84040 1.84040 Alpha virt. eigenvalues -- 1.90269 1.90269 1.90561 1.93720 1.93720 Alpha virt. eigenvalues -- 2.01166 2.01166 2.14383 2.19576 2.19576 Alpha virt. eigenvalues -- 2.19905 2.19905 2.20751 2.20751 2.28117 Alpha virt. eigenvalues -- 2.81621 2.81621 2.86583 3.16028 3.69811 Alpha virt. eigenvalues -- 4.95324 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -92.02141 -92.02140 -9.02033 -9.02002 -6.70555 1 1 S 1S 0.70657 0.70657 -0.19577 -0.19583 -0.00099 2 2S 0.00225 0.00227 0.69777 0.69758 0.00408 3 3S 0.00018 0.00025 -0.00539 -0.00643 -0.00066 4 4S -0.00044 -0.00049 0.04870 0.04919 -0.00087 5 5S -0.00005 0.00001 0.00144 0.00149 0.00030 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PZ -0.00005 -0.00006 -0.00271 -0.00270 0.68629 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PZ -0.00002 -0.00014 0.00007 0.00134 -0.00355 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 8PZ 0.00004 0.00007 -0.00098 -0.00102 0.04443 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 9PZ 0.00001 -0.00001 -0.00015 -0.00021 0.00119 18 10D 0 0.00000 0.00006 0.00000 -0.00058 0.00030 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00001 0.00029 0.00009 -0.00084 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12F 0 0.00000 -0.00002 -0.00003 0.00009 -0.00010 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 12F+2 0.00000 0.00000 0.00000 0.00000 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 0.00000 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 35 2 S 1S 0.70657 -0.70657 -0.19577 0.19583 -0.00099 36 2S 0.00225 -0.00227 0.69777 -0.69758 0.00408 37 3S 0.00018 -0.00025 -0.00539 0.00643 -0.00066 38 4S -0.00044 0.00049 0.04870 -0.04919 -0.00087 39 5S -0.00005 -0.00001 0.00144 -0.00149 0.00030 40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 6PZ 0.00005 -0.00006 0.00271 -0.00270 -0.68629 43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 7PZ 0.00002 -0.00014 -0.00007 0.00134 0.00355 46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 8PZ -0.00004 0.00007 0.00098 -0.00102 -0.04443 49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 9PZ -0.00001 -0.00001 0.00015 -0.00021 -0.00119 52 10D 0 0.00000 -0.00006 0.00000 0.00058 0.00030 53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 11D 0 0.00000 -0.00001 0.00029 -0.00009 -0.00084 58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 62 12F 0 0.00000 -0.00002 0.00003 0.00009 0.00010 63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (SGU)--O (PIU)--O (PIU)--O (PIG)--O (PIG)--O Eigenvalues -- -6.70555 -6.70549 -6.70549 -6.69784 -6.69695 1 1 S 1S -0.00085 0.00000 0.00000 0.00000 0.00000 2 2S 0.00389 0.00000 0.00000 0.00000 0.00000 3 3S 0.00032 0.00000 0.00000 0.00000 0.00000 4 4S -0.00166 0.00000 0.00000 0.00000 0.00000 5 5S 0.00570 0.00000 0.00000 0.00000 0.00000 6 6PX 0.00000 0.68686 0.00000 0.68685 0.00000 7 6PY 0.00000 0.00000 0.68686 0.00000 0.68685 8 6PZ 0.68649 0.00000 0.00000 0.00000 0.00000 9 7PX 0.00000 -0.00361 0.00000 -0.00409 0.00000 10 7PY 0.00000 0.00000 -0.00361 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0.00000 0.00000 0.00000 0.00000 0.00000 68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 11D-2 0.00000 62 12F 0 0.00000 0.00046 63 12F+1 0.00000 0.00000 0.00042 64 12F-1 0.00000 0.00000 0.00000 0.00042 65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 66 12F-2 0.00000 67 12F+3 0.00000 0.00000 68 12F-3 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 S 1S 1.99997 0.99999 0.99999 0.00000 2 2S 1.91854 0.95927 0.95927 0.00000 3 3S 1.13932 0.56966 0.56966 0.00000 4 4S 0.18584 0.09292 0.09292 0.00000 5 5S 0.65280 0.32640 0.32640 0.00000 6 6PX 1.95338 0.97912 0.97426 0.00485 7 6PY 1.95338 0.97912 0.97426 0.00485 8 6PZ 1.95084 0.97542 0.97542 0.00000 9 7PX 0.79042 0.52871 0.26171 0.26699 10 7PY 0.79042 0.52871 0.26171 0.26699 11 7PZ 0.68086 0.34043 0.34043 0.00000 12 8PX 0.26902 0.17419 0.09483 0.07936 13 8PY 0.26902 0.17419 0.09483 0.07936 14 8PZ 0.24024 0.12012 0.12012 0.00000 15 9PX 0.44605 0.29271 0.15334 0.13936 16 9PY 0.44605 0.29271 0.15334 0.13936 17 9PZ 0.18501 0.09251 0.09251 0.00000 18 10D 0 0.02625 0.01313 0.01313 0.00000 19 10D+1 0.02978 0.01839 0.01139 0.00700 20 10D-1 0.02978 0.01839 0.01139 0.00700 21 10D+2 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.01640 0.00820 0.00820 0.00000 24 11D+1 0.00757 0.00470 0.00287 0.00182 25 11D-1 0.00757 0.00470 0.00287 0.00182 26 11D+2 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 28 12F 0 0.00391 0.00196 0.00196 0.00000 29 12F+1 0.00378 0.00220 0.00158 0.00062 30 12F-1 0.00378 0.00220 0.00158 0.00062 31 12F+2 0.00000 0.00000 0.00000 0.00000 32 12F-2 0.00000 0.00000 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00000 0.00000 34 12F-3 0.00000 0.00000 0.00000 0.00000 35 2 S 1S 1.99997 0.99999 0.99999 0.00000 36 2S 1.91854 0.95927 0.95927 0.00000 37 3S 1.13932 0.56966 0.56966 0.00000 38 4S 0.18584 0.09292 0.09292 0.00000 39 5S 0.65280 0.32640 0.32640 0.00000 40 6PX 1.95338 0.97912 0.97426 0.00485 41 6PY 1.95338 0.97912 0.97426 0.00485 42 6PZ 1.95084 0.97542 0.97542 0.00000 43 7PX 0.79042 0.52871 0.26171 0.26699 44 7PY 0.79042 0.52871 0.26171 0.26699 45 7PZ 0.68086 0.34043 0.34043 0.00000 46 8PX 0.26902 0.17419 0.09483 0.07936 47 8PY 0.26902 0.17419 0.09483 0.07936 48 8PZ 0.24024 0.12012 0.12012 0.00000 49 9PX 0.44605 0.29271 0.15334 0.13936 50 9PY 0.44605 0.29271 0.15334 0.13936 51 9PZ 0.18501 0.09251 0.09251 0.00000 52 10D 0 0.02625 0.01313 0.01313 0.00000 53 10D+1 0.02978 0.01839 0.01139 0.00700 54 10D-1 0.02978 0.01839 0.01139 0.00700 55 10D+2 0.00000 0.00000 0.00000 0.00000 56 10D-2 0.00000 0.00000 0.00000 0.00000 57 11D 0 0.01640 0.00820 0.00820 0.00000 58 11D+1 0.00757 0.00470 0.00287 0.00182 59 11D-1 0.00757 0.00470 0.00287 0.00182 60 11D+2 0.00000 0.00000 0.00000 0.00000 61 11D-2 0.00000 0.00000 0.00000 0.00000 62 12F 0 0.00391 0.00196 0.00196 0.00000 63 12F+1 0.00378 0.00220 0.00158 0.00062 64 12F-1 0.00378 0.00220 0.00158 0.00062 65 12F+2 0.00000 0.00000 0.00000 0.00000 66 12F-2 0.00000 0.00000 0.00000 0.00000 67 12F+3 0.00000 0.00000 0.00000 0.00000 68 12F-3 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 S 15.664632 0.335368 2 S 0.335368 15.664632 Atomic-Atomic Spin Densities. 1 2 1 S 1.289568 -0.289568 2 S -0.289568 1.289568 Mulliken charges and spin densities: 1 2 1 S 0.000000 1.000000 2 S 0.000000 1.000000 Sum of Mulliken charges = 0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 S 0.000000 1.000000 2 S 0.000000 1.000000 Electronic spatial extent (au): = 161.2824 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.1770 YY= -26.1770 ZZ= -24.0793 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6992 YY= -0.6992 ZZ= 1.3985 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.5907 YYYY= -34.5907 ZZZZ= -160.5548 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.5302 XXZZ= -34.9673 YYZZ= -34.9673 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.084642117266D+01 E-N=-2.034969732589D+03 KE= 7.949579243516D+02 Symmetry AG KE= 3.236256932726D+02 Symmetry B1G KE= 2.334375507536D-34 Symmetry B2G KE= 3.718555762961D+01 Symmetry B3G KE= 3.718555762961D+01 Symmetry AU KE= 9.063572755881D-34 Symmetry B1U KE= 3.201816360489D+02 Symmetry B2U KE= 3.838973988546D+01 Symmetry B3U KE= 3.838973988546D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -92.021407 121.180552 2 (SGU)--O -92.021405 121.180414 3 (SGG)--O -9.020335 18.714068 4 (SGU)--O -9.020019 18.721571 5 (SGG)--O -6.705553 17.574055 6 (SGU)--O -6.705553 17.591590 7 (PIU)--O -6.705492 17.598677 8 (PIU)--O -6.705492 17.598677 9 (PIG)--O -6.697835 17.599135 10 (PIG)--O -6.696950 17.599135 11 (SGG)--O -1.107125 2.267508 12 (SGU)--O -0.860634 2.597243 13 (SGG)--O -0.535664 2.076663 14 (PIU)--O -0.528346 1.596193 15 (PIU)--O -0.528346 1.596193 16 (PIG)--O -0.368403 1.987288 17 (PIG)--O -0.368403 1.987288 18 (SGU)--V 0.121913 1.521434 19 (SGG)--V 0.318168 0.814148 20 (PIU)--V 0.363896 0.912496 21 (PIU)--V 0.363896 0.912496 22 (SGU)--V 0.376393 1.734925 23 (SGG)--V 0.427623 1.647994 24 (DLTG)--V 0.427623 0.971506 25 (DLTG)--V 0.428485 0.971506 26 (PIG)--V 0.444134 1.222989 27 (PIG)--V 0.444134 1.222989 28 (PIU)--V 0.448152 1.410148 29 (PIU)--V 0.448152 1.410148 30 (DLTU)--V 0.573823 1.170278 31 (DLTU)--V 0.573823 1.170278 32 (SGU)--V 0.724939 2.527006 33 (SGG)--V 0.814904 1.915384 34 (PIG)--V 0.837738 1.480873 35 (PIG)--V 0.837738 1.480873 36 (SGU)--V 1.135660 2.572964 37 (SGG)--V 1.608929 2.601045 38 (PIU)--V 1.637495 2.626308 39 (PIU)--V 1.637495 2.626308 40 (DLTG)--V 1.703795 2.433069 41 (DLTG)--V 1.703795 2.433069 42 (DLTG)--V 1.766590 3.188931 43 (DLTG)--V 1.766590 3.188931 44 (DLTU)--V 1.811385 3.267058 45 (DLTU)--V 1.811385 3.267058 46 (PHIU)--V 1.840403 2.454504 47 (PHIU)--V 1.840403 2.454504 48 (PIG)--V 1.902694 3.394861 49 (PIG)--V 1.902694 3.394861 50 (SGU)--V 1.905609 3.413161 51 (PHIG)--V 1.937198 2.561310 52 (PHIG)--V 1.937198 2.561310 53 (PIU)--V 2.011663 3.338280 54 (PIU)--V 2.011663 3.338280 55 (SGG)--V 2.143829 5.764367 56 (PIU)--V 2.195761 7.547074 57 (PIU)--V 2.195761 7.547074 58 (DLTU)--V 2.199051 2.889674 59 (DLTU)--V 2.199051 2.889674 60 (PIG)--V 2.207510 6.653785 61 (PIG)--V 2.207510 6.653785 62 (SGU)--V 2.281166 4.810101 63 (PIG)--V 2.816205 4.511280 64 (PIG)--V 2.816205 4.511280 65 (SGG)--V 2.865826 6.603574 66 (SGU)--V 3.160279 8.292516 67 (SGG)--V 3.698113 11.495100 68 (SGU)--V 4.953235 12.422647 Total kinetic energy from orbitals= 7.989324997515D+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 S(33) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 1.026431 1.026431 -2.052862 2 Atom 1.026431 1.026431 -2.052862 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 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 -2.0529 -84.165 -30.032 -28.075 0.0000 0.0000 1.0000 1 S(33) Bbb 1.0264 42.083 15.016 14.037 1.0000 0.0050 0.0000 Bcc 1.0264 42.083 15.016 14.037 -0.0050 1.0000 0.0000 Baa -2.0529 -84.165 -30.032 -28.075 0.0000 0.0000 1.0000 2 S(33) Bbb 1.0264 42.083 15.016 14.037 1.0000 0.0000 0.0000 Bcc 1.0264 42.083 15.016 14.037 0.0000 1.0000 0.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Mar 27 05:19:44 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\S2(3)\LOOS\27-Mar-2019\0\ \#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,3\S\S,1,1.91215538\\Vers ion=ES64L-G09RevD.01\State=3-SGG\HF=-795.0810067\MP2=-795.4189656\MP3= -795.4375243\PUHF=-795.0810067\PMP2-0=-795.4189656\MP4SDQ=-795.436153\ CCSD=-795.4349401\CCSD(T)=-795.4552024\RMSD=3.660e-09\PG=D*H [C*(S1.S1 )]\\@ THE REAL VOYAGE OF DISCOVERY CONSISTS NOT IN SEEKING NEW LANDSCAPES BUT IN HAVING NEW EYES. -- MARCEL PROUST Job cpu time: 0 days 0 hours 1 minutes 50.6 seconds. File lengths (MBytes): RWF= 67 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 27 05:19:44 2019.