Entering Gaussian System, Link 0=g09 Input=S.inp Output=S.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43350/Gau-34585.inp" -scrdir="/mnt/beegfs/tmpdir/43350/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 34586. 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 ****************************************** ----------------------------------------------------------------- #p ROCCSD(T,FreezeInnerNobleGasCore) 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=3/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Fri Apr 5 15:45:36 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 3 S NAtoms= 1 NQM= 1 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 IAtWgt= 32 AtmWgt= 31.9720718 NucSpn= 0 AtZEff= 0.0000000 NQMom= 0.0000000 NMagM= 0.0000000 AtZNuc= 16.0000000 Leave Link 101 at Fri Apr 5 15:45:36 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 --------------------------------------------------------------------- Stoichiometry S(3) Framework group OH[O(S)] Deg. of freedom 0 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Leave Link 202 at Fri Apr 5 15:45:36 2019, MaxMem= 33554432 cpu: 0.0 (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 64 were deleted. AO basis set (Overlap normalization): Atom S1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 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 0.000000000000 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 0.000000000000 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 0.000000000000 0.7767000000D+00 0.1000000000D+01 Atom S1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 0.1322000000D+00 0.1000000000D+01 Atom S1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000 0.4970000000D-01 0.1000000000D+01 Atom S1 Shell 7 P 6 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 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 0.000000000000 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 0.000000000000 0.8688000000D+00 0.1000000000D+01 Atom S1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000 0.1098000000D+00 0.1000000000D+01 Atom S1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000 0.3510000000D-01 0.1000000000D+01 Atom S1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000 0.2690000000D+00 0.1000000000D+01 Atom S1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000 0.8190000000D+00 0.1000000000D+01 Atom S1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000 0.1010000000D+00 0.1000000000D+01 Atom S1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.000000000000 0.5570000000D+00 0.1000000000D+01 Atom S1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 0.000000000000 0.2180000000D+00 0.1000000000D+01 There are 15 symmetry adapted cartesian basis functions of AG symmetry. There are 3 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 11 symmetry adapted cartesian basis functions of B1U symmetry. There are 11 symmetry adapted cartesian basis functions of B2U symmetry. There are 11 symmetry adapted cartesian basis functions of B3U symmetry. There are 12 symmetry adapted basis functions of AG symmetry. There are 3 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 9 symmetry adapted basis functions of B1U symmetry. There are 9 symmetry adapted basis functions of B2U symmetry. There are 9 symmetry adapted basis functions of B3U symmetry. 50 basis functions, 114 primitive gaussians, 59 cartesian basis functions 9 alpha electrons 7 beta electrons nuclear repulsion energy 0.0000000000 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= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Fri Apr 5 15:45:36 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. NBasis= 50 RedAO= T EigKep= 4.50D-02 NBF= 12 3 3 3 2 9 9 9 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 12 3 3 3 2 9 9 9 Leave Link 302 at Fri Apr 5 15:45:36 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 5 15:45:37 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 3.51D-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= -397.009015515522 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) Virtual (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (A1G) Leave Link 401 at Fri Apr 5 15:45:37 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=2827471. IVT= 30549 IEndB= 30549 NGot= 33554432 MDV= 33302248 LenX= 33302248 LenY= 33298326 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= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. E= -397.486667052887 DIIS: error= 7.14D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -397.486667052887 IErMin= 1 ErrMin= 7.14D-02 ErrMax= 7.14D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.05D-02 BMatP= 9.05D-02 IDIUse=3 WtCom= 2.86D-01 WtEn= 7.14D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.259 Goal= None Shift= 0.000 GapD= 0.259 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.19D-03 MaxDP=6.60D-02 OVMax= 7.58D-02 Cycle 2 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -397.494485897402 Delta-E= -0.007818844516 Rises=F Damp=T DIIS: error= 3.49D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -397.494485897402 IErMin= 2 ErrMin= 3.49D-02 ErrMax= 3.49D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-02 BMatP= 9.05D-02 IDIUse=3 WtCom= 6.51D-01 WtEn= 3.49D-01 Coeff-Com: -0.839D+00 0.184D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.546D+00 0.155D+01 Gap= 0.235 Goal= None Shift= 0.000 RMSDP=2.53D-03 MaxDP=5.33D-02 DE=-7.82D-03 OVMax= 1.04D-01 Cycle 3 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -397.498635619818 Delta-E= -0.004149722416 Rises=F Damp=F DIIS: error= 1.15D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -397.498635619818 IErMin= 3 ErrMin= 1.15D-02 ErrMax= 1.15D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-03 BMatP= 2.10D-02 IDIUse=3 WtCom= 8.85D-01 WtEn= 1.15D-01 Coeff-Com: -0.451D+00 0.920D+00 0.531D+00 Coeff-En: 0.000D+00 0.170D+00 0.830D+00 Coeff: -0.399D+00 0.833D+00 0.566D+00 Gap= 0.247 Goal= None Shift= 0.000 RMSDP=1.79D-03 MaxDP=4.42D-02 DE=-4.15D-03 OVMax= 6.38D-02 Cycle 4 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -397.503740253296 Delta-E= -0.005104633478 Rises=F Damp=F DIIS: error= 2.48D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -397.503740253296 IErMin= 4 ErrMin= 2.48D-03 ErrMax= 2.48D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-04 BMatP= 2.43D-03 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.48D-02 Coeff-Com: -0.158D+00 0.318D+00 0.365D-01 0.803D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.154D+00 0.310D+00 0.356D-01 0.808D+00 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=2.42D-04 MaxDP=8.02D-03 DE=-5.10D-03 OVMax= 8.32D-03 Cycle 5 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -397.503939544270 Delta-E= -0.000199290974 Rises=F Damp=F DIIS: error= 1.24D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -397.503939544270 IErMin= 5 ErrMin= 1.24D-03 ErrMax= 1.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-05 BMatP= 1.29D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.24D-02 Coeff-Com: -0.315D-01 0.624D-01-0.209D-01-0.446D+00 0.144D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.312D-01 0.616D-01-0.206D-01-0.441D+00 0.143D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=1.76D-04 MaxDP=3.87D-03 DE=-1.99D-04 OVMax= 7.00D-03 Cycle 6 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -397.504002441767 Delta-E= -0.000062897497 Rises=F Damp=F DIIS: error= 2.39D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -397.504002441767 IErMin= 6 ErrMin= 2.39D-04 ErrMax= 2.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-06 BMatP= 2.88D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.39D-03 Coeff-Com: -0.807D-02 0.170D-01 0.145D-01-0.147D-01-0.260D+00 0.125D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.805D-02 0.169D-01 0.145D-01-0.146D-01-0.259D+00 0.125D+01 Gap= 0.245 Goal= None Shift= 0.000 RMSDP=3.08D-05 MaxDP=8.83D-04 DE=-6.29D-05 OVMax= 1.10D-03 Cycle 7 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -397.504004741701 Delta-E= -0.000002299935 Rises=F Damp=F DIIS: error= 7.61D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -397.504004741701 IErMin= 7 ErrMin= 7.61D-05 ErrMax= 7.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-07 BMatP= 1.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.159D-02-0.301D-02-0.394D-02-0.131D-02-0.460D-01 0.446D-01 Coeff-Com: 0.101D+01 Coeff: 0.159D-02-0.301D-02-0.394D-02-0.131D-02-0.460D-01 0.446D-01 Coeff: 0.101D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=1.65D-05 MaxDP=4.01D-04 DE=-2.30D-06 OVMax= 6.40D-04 Cycle 8 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -397.504004984763 Delta-E= -0.000000243062 Rises=F Damp=F DIIS: error= 1.34D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -397.504004984763 IErMin= 8 ErrMin= 1.34D-05 ErrMax= 1.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-09 BMatP= 1.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.821D-04 0.728D-04 0.315D-03 0.260D-02 0.219D-01-0.923D-01 Coeff-Com: -0.442D-02 0.107D+01 Coeff: -0.821D-04 0.728D-04 0.315D-03 0.260D-02 0.219D-01-0.923D-01 Coeff: -0.442D-02 0.107D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=2.84D-06 MaxDP=6.80D-05 DE=-2.43D-07 OVMax= 1.02D-04 Cycle 9 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -397.504004993150 Delta-E= -0.000000008387 Rises=F Damp=F DIIS: error= 6.12D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -397.504004993150 IErMin= 9 ErrMin= 6.12D-07 ErrMax= 6.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.90D-12 BMatP= 3.69D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.566D-05 0.160D-04 0.258D-04-0.650D-04-0.116D-02 0.561D-02 Coeff-Com: -0.195D-01-0.659D-01 0.108D+01 Coeff: -0.566D-05 0.160D-04 0.258D-04-0.650D-04-0.116D-02 0.561D-02 Coeff: -0.195D-01-0.659D-01 0.108D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=1.23D-07 MaxDP=2.64D-06 DE=-8.39D-09 OVMax= 4.12D-06 Cycle 10 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -397.504004993173 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 7.38D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -397.504004993173 IErMin=10 ErrMin= 7.38D-08 ErrMax= 7.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-13 BMatP= 7.90D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.620D-06 0.669D-06-0.526D-05-0.245D-05 0.169D-03-0.863D-03 Coeff-Com: 0.328D-02 0.103D-01-0.216D+00 0.120D+01 Coeff: -0.620D-06 0.669D-06-0.526D-05-0.245D-05 0.169D-03-0.863D-03 Coeff: 0.328D-02 0.103D-01-0.216D+00 0.120D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=1.41D-08 MaxDP=2.92D-07 DE=-2.30D-11 OVMax= 5.07D-07 Cycle 11 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -397.504004993173 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.54D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -397.504004993173 IErMin=11 ErrMin= 3.54D-09 ErrMax= 3.54D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-16 BMatP= 1.02D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.760D-08 0.448D-07 0.359D-06-0.133D-05-0.131D-04 0.840D-04 Coeff-Com: -0.330D-03-0.125D-02 0.250D-01-0.181D+00 0.116D+01 Coeff: 0.760D-08 0.448D-07 0.359D-06-0.133D-05-0.131D-04 0.840D-04 Coeff: -0.330D-03-0.125D-02 0.250D-01-0.181D+00 0.116D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=7.37D-10 MaxDP=1.32D-08 DE=-1.14D-13 OVMax= 1.60D-08 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(ROHF) = -397.504004993 A.U. after 11 cycles NFock= 11 Conv=0.74D-09 -V/T= 2.0000 = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 = 0.000000000000E+00 KE= 3.974912324562D+02 PE=-9.468598999716D+02 EE= 1.518646625221D+02 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 Leave Link 502 at Fri Apr 5 15:45:38 2019, MaxMem= 33554432 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. GenMOA: NOpAll= 48 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= 3.51D-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 1.06D-05 Largest core mixing into a valence orbital is 5.40D-06 Largest valence mixing into a core orbital is 1.12D-05 Largest core mixing into a valence orbital is 5.90D-06 Range of M.O.s used for correlation: 2 50 NBasis= 50 NAE= 9 NBE= 7 NFC= 1 NFV= 0 NROrb= 49 NOA= 8 NOB= 6 NVA= 41 NVB= 43 Singles contribution to E2= -0.3697946288D-02 Leave Link 801 at Fri Apr 5 15:45:38 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= 2 MOrb= 8 LenV= 33267850 LASXX= 52734 LTotXX= 52734 LenRXX= 52734 LTotAB= 58912 MaxLAS= 693840 LenRXY= 693840 NonZer= 752640 LenScr= 1572864 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 2319438 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 8. (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= 2 MOrb= 6 LenV= 33267850 LASXX= 40992 LTotXX= 40992 LenRXX= 520380 LTotAB= 31557 MaxLAS= 520380 LenRXY= 31557 NonZer= 564480 LenScr= 1441792 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1993729 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 6. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1096134868D-01 E2= -0.2932187118D-01 alpha-beta T2 = 0.4082362181D-01 E2= -0.1178222455D+00 beta-beta T2 = 0.1993110507D-02 E2= -0.8818891683D-02 ANorm= 0.1027779638D+01 E2 = -0.1596609546D+00 EUMP2 = -0.39766366594779D+03 (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 E(PUHF)= -0.39750400499D+03 E(PMP2)= -0.39766366595D+03 Leave Link 804 at Fri Apr 5 15:45:40 2019, MaxMem= 33554432 cpu: 1.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 1 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=2763196. 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= 1275 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= 140 NAB= 48 NAA= 28 NBB= 15. DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 48 NAA= 28 NBB= 15. MP4(R+Q)= 0.22712995D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 2.9596715D-02 conv= 1.00D-05. RLE energy= -0.1559673747 E3= -0.19000429D-01 EROMP3= -0.39768266638D+03 E4(SDQ)= -0.13277801D-02 ROMP4(SDQ)= -0.39768399416D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.15587751 E(Corr)= -397.65988250 NORM(A)= 0.10260235D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 48 NAA= 28 NBB= 15. Norm of the A-vectors is 1.7061845D-01 conv= 1.00D-05. RLE energy= -0.1595555521 DE(Corr)= -0.17443324 E(CORR)= -397.67843824 Delta=-1.86D-02 NORM(A)= 0.10275930D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 48 NAA= 28 NBB= 15. Norm of the A-vectors is 1.4483012D-01 conv= 1.00D-05. RLE energy= -0.1829722458 DE(Corr)= -0.17517677 E(CORR)= -397.67918176 Delta=-7.44D-04 NORM(A)= 0.10399993D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 48 NAA= 28 NBB= 15. Norm of the A-vectors is 2.5447205D-02 conv= 1.00D-05. RLE energy= -0.1775810156 DE(Corr)= -0.18011336 E(CORR)= -397.68411835 Delta=-4.94D-03 NORM(A)= 0.10370356D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 48 NAA= 28 NBB= 15. Norm of the A-vectors is 1.4471631D-02 conv= 1.00D-05. RLE energy= -0.1794286220 DE(Corr)= -0.17912872 E(CORR)= -397.68313371 Delta= 9.85D-04 NORM(A)= 0.10381679D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 48 NAA= 28 NBB= 15. Norm of the A-vectors is 1.2582915D-03 conv= 1.00D-05. RLE energy= -0.1795465069 DE(Corr)= -0.17952668 E(CORR)= -397.68353168 Delta=-3.98D-04 NORM(A)= 0.10382396D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 48 NAA= 28 NBB= 15. Norm of the A-vectors is 2.5202532D-04 conv= 1.00D-05. RLE energy= -0.1795537340 DE(Corr)= -0.17955252 E(CORR)= -397.68355751 Delta=-2.58D-05 NORM(A)= 0.10382445D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 48 NAA= 28 NBB= 15. Norm of the A-vectors is 9.5488212D-05 conv= 1.00D-05. RLE energy= -0.1795537300 DE(Corr)= -0.17955368 E(CORR)= -397.68355867 Delta=-1.15D-06 NORM(A)= 0.10382447D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 48 NAA= 28 NBB= 15. Norm of the A-vectors is 3.5214076D-05 conv= 1.00D-05. RLE energy= -0.1795539459 DE(Corr)= -0.17955389 E(CORR)= -397.68355888 Delta=-2.12D-07 NORM(A)= 0.10382450D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 48 NAA= 28 NBB= 15. Norm of the A-vectors is 7.3162579D-06 conv= 1.00D-05. RLE energy= -0.1795539704 DE(Corr)= -0.17955396 E(CORR)= -397.68355896 Delta=-7.64D-08 NORM(A)= 0.10382450D+01 CI/CC converged in 10 iterations to DelEn=-7.64D-08 Conv= 1.00D-07 ErrA1= 7.32D-06 Conv= 1.00D-05 Largest amplitude= 3.62D-02 Time for triples= 172.07 seconds. T4(CCSD)= -0.58245443D-02 T5(CCSD)= -0.34486341D-04 CCSD(T)= -0.39768941799D+03 Discarding MO integrals. Leave Link 913 at Fri Apr 5 16:07:55 2019, MaxMem= 33554432 cpu: 178.8 (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 (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (?A) (?A) (?A) Virtual (?A) (?A) (?A) (?B) (?B) (T2G) (T2G) (T2G) (?B) (?A) (?A) (?A) (?B) (T2G) (T2G) (T2G) (?B) (?B) (?A) (?A) (A2U) (?A) (?A) (?A) (?A) (?B) (T2G) (T2G) (T2G) (?B) (?A) (?A) (?A) (?A) (?A) (A2U) (?A) (?A) (?A) (?A) (A1G) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -92.01417 -9.01398 -6.70556 -6.70556 -6.68560 Alpha occ. eigenvalues -- -0.98548 -0.48107 -0.48107 -0.42349 Alpha virt. eigenvalues -- 0.09191 0.09191 0.09948 0.09994 0.24165 Alpha virt. eigenvalues -- 0.24165 0.25786 0.25786 0.26202 0.51336 Alpha virt. eigenvalues -- 0.51336 0.54242 0.66968 0.66968 0.70275 Alpha virt. eigenvalues -- 0.70275 0.71143 0.72681 0.81772 0.81772 Alpha virt. eigenvalues -- 0.83472 0.83472 0.84478 0.84478 0.84803 Alpha virt. eigenvalues -- 1.95591 1.95591 1.98987 1.98987 2.00118 Alpha virt. eigenvalues -- 2.27604 2.27604 2.28899 2.28899 2.30637 Alpha virt. eigenvalues -- 2.30637 2.32489 2.32489 2.32547 2.33769 Alpha virt. eigenvalues -- 4.08244 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -92.01417 -9.01398 -6.70556 -6.70556 -6.68560 1 1 S 1S 0.99925 -0.27693 0.00000 0.00000 0.00000 2 2S 0.00318 0.98675 0.00000 0.00000 0.00000 3 3S 0.00031 -0.00884 0.00000 0.00000 0.00000 4 4S -0.00064 0.06907 0.00000 0.00000 0.00000 5 5S -0.00014 0.00327 0.00000 0.00000 0.00000 6 6S 0.00004 -0.00074 0.00000 0.00000 0.00000 7 7PX 0.00000 0.00000 0.00000 0.97053 0.00000 8 7PY 0.00000 0.00000 0.97231 0.00000 0.00000 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.97053 10 8PX 0.00000 0.00000 0.00000 -0.00631 0.00000 11 8PY 0.00000 0.00000 -0.00491 0.00000 0.00000 12 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00631 13 9PX 0.00000 0.00000 0.00000 0.06322 0.00000 14 9PY 0.00000 0.00000 0.05928 0.00000 0.00000 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.06322 16 10PX 0.00000 0.00000 0.00000 0.00295 0.00000 17 10PY 0.00000 0.00000 0.00200 0.00000 0.00000 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00295 19 11PX 0.00000 0.00000 0.00000 -0.00084 0.00000 20 11PY 0.00000 0.00000 -0.00059 0.00000 0.00000 21 11PZ 0.00000 0.00000 0.00000 0.00000 -0.00084 22 12D 0 0.00000 -0.00030 0.00000 0.00000 0.00000 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 25 12D+2 0.00000 -0.00052 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 13D 0 0.00000 0.00036 0.00000 0.00000 0.00000 28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 30 13D+2 0.00001 0.00063 0.00000 0.00000 0.00000 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 32 14D 0 0.00000 0.00010 0.00000 0.00000 0.00000 33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 14D+2 0.00000 0.00017 0.00000 0.00000 0.00000 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00014 38 15F+1 0.00000 0.00000 0.00000 0.00006 0.00000 39 15F-1 0.00000 0.00000 0.00017 0.00000 0.00000 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00019 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00023 0.00000 43 15F-3 0.00000 0.00000 0.00022 0.00000 0.00000 44 16F 0 0.00000 0.00000 0.00000 0.00000 -0.00009 45 16F+1 0.00000 0.00000 0.00000 -0.00004 0.00000 46 16F-1 0.00000 0.00000 -0.00011 0.00000 0.00000 47 16F+2 0.00000 0.00000 0.00000 0.00000 -0.00011 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 -0.00014 0.00000 50 16F-3 0.00000 0.00000 -0.00014 0.00000 0.00000 6 7 8 9 10 (A1G)--O O O O V Eigenvalues -- -0.98548 -0.48107 -0.48107 -0.42349 0.09191 1 1 S 1S 0.08042 0.00000 0.00000 0.00000 0.00000 2 2S -0.30328 0.00000 0.00000 0.00000 0.00000 3 3S 0.61853 0.00000 0.00000 0.00000 0.00000 4 4S 0.08235 0.00000 0.00000 0.00000 0.00000 5 5S 0.38753 0.00000 0.00000 0.00000 0.00000 6 6S 0.00450 0.00000 0.00000 0.00000 0.00000 7 7PX 0.00000 0.00000 -0.25092 0.00000 0.06023 8 7PY 0.00000 -0.24347 0.00000 0.00000 0.00000 9 7PZ 0.00000 0.00000 0.00000 -0.25092 0.00000 10 8PX 0.00000 0.00000 0.59114 0.00000 -0.01611 11 8PY 0.00000 0.54889 0.00000 0.00000 0.00000 12 8PZ 0.00000 0.00000 0.00000 0.59114 0.00000 13 9PX 0.00000 0.00000 0.22799 0.00000 -0.08167 14 9PY 0.00000 0.22627 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0.00000 35 14D+2 -0.00360 0.00000 0.00000 0.00000 0.00000 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 15F 0 0.00000 0.00000 0.00000 0.00686 0.00000 38 15F+1 0.00000 0.00000 0.00280 0.00000 -0.00065 39 15F-1 0.00000 0.00360 0.00000 0.00000 0.00000 40 15F+2 0.00000 0.00000 0.00000 0.00886 0.00000 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.01085 0.00000 -0.00251 43 15F-3 0.00000 0.00465 0.00000 0.00000 0.00000 44 16F 0 0.00000 0.00000 0.00000 0.00502 0.00000 45 16F+1 0.00000 0.00000 0.00205 0.00000 0.00048 46 16F-1 0.00000 0.00322 0.00000 0.00000 0.00000 47 16F+2 0.00000 0.00000 0.00000 0.00648 0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00794 0.00000 0.00185 50 16F-3 0.00000 0.00416 0.00000 0.00000 0.00000 11 12 13 14 15 V V V V (T2G)--V Eigenvalues -- 0.09191 0.09948 0.09994 0.24165 0.24165 1 1 S 1S 0.00000 0.00000 -0.01757 0.00000 0.00000 2 2S 0.00000 0.00000 0.15896 0.00000 0.00000 3 3S 0.00000 0.00000 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0.00000 0.00000 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 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 13D-2 0.00000 32 14D 0 0.00000 0.00001 33 14D+1 0.00000 0.00000 0.00000 34 14D-1 0.00000 0.00000 0.00000 0.00000 35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00003 36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 15F+2 0.00000 0.00000 0.00000 0.00000 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 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 16F+2 0.00000 0.00000 0.00000 0.00000 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 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 14D-2 0.00000 37 15F 0 0.00000 0.00005 38 15F+1 0.00000 0.00000 0.00001 39 15F-1 0.00000 0.00000 0.00000 0.00003 40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00008 41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 44 16F 0 0.00000 0.00002 0.00000 0.00000 0.00000 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 16F-1 0.00000 0.00000 0.00000 0.00001 0.00000 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00004 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 15F-2 0.00000 42 15F+3 0.00000 0.00012 43 15F-3 0.00000 0.00000 0.00004 44 16F 0 0.00000 0.00000 0.00000 0.00003 45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00005 0.00000 0.00000 0.00000 50 16F-3 0.00000 0.00000 0.00002 0.00000 0.00000 46 47 48 49 50 46 16F-1 0.00002 47 16F+2 0.00000 0.00004 48 16F-2 0.00000 0.00000 0.00000 49 16F+3 0.00000 0.00000 0.00000 0.00006 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00003 Gross orbital populations: Total Alpha Beta Spin 1 1 S 1S 1.99997 0.99999 0.99999 0.00000 2 2S 1.91909 0.95954 0.95954 0.00000 3 3S 1.18861 0.59431 0.59431 0.00000 4 4S 0.19118 0.09559 0.09559 0.00000 5 5S 0.69527 0.34764 0.34764 0.00000 6 6S 0.00579 0.00289 0.00289 0.00000 7 7PX 1.94802 0.97883 0.96919 0.00964 8 7PY 1.95953 0.97977 0.97977 0.00000 9 7PZ 1.94802 0.97883 0.96919 0.00964 10 8PX 0.56438 0.56557 -0.00119 0.56676 11 8PY 1.04153 0.52077 0.52077 0.00000 12 8PZ 0.56438 0.56557 -0.00119 0.56676 13 9PX 0.21247 0.18067 0.03180 0.14886 14 9PY 0.34820 0.17410 0.17410 0.00000 15 9PZ 0.21247 0.18067 0.03180 0.14886 16 10PX 0.27313 0.27292 0.00021 0.27270 17 10PY 0.62955 0.31477 0.31477 0.00000 18 10PZ 0.27313 0.27292 0.00021 0.27270 19 11PX 0.00170 0.00171 -0.00002 0.00173 20 11PY 0.02099 0.01049 0.01049 0.00000 21 11PZ 0.00170 0.00171 -0.00002 0.00173 22 12D 0 0.00001 0.00000 0.00000 0.00000 23 12D+1 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.00000 25 12D+2 0.00002 0.00001 0.00001 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 27 13D 0 0.00000 0.00000 0.00000 0.00000 28 13D+1 0.00000 0.00000 0.00000 0.00000 29 13D-1 0.00000 0.00000 0.00000 0.00000 30 13D+2 0.00000 0.00000 0.00000 0.00000 31 13D-2 0.00000 0.00000 0.00000 0.00000 32 14D 0 0.00001 0.00001 0.00001 0.00000 33 14D+1 0.00000 0.00000 0.00000 0.00000 34 14D-1 0.00000 0.00000 0.00000 0.00000 35 14D+2 0.00004 0.00002 0.00002 0.00000 36 14D-2 0.00000 0.00000 0.00000 0.00000 37 15F 0 0.00007 0.00007 0.00000 0.00007 38 15F+1 0.00001 0.00001 0.00000 0.00001 39 15F-1 0.00004 0.00002 0.00002 0.00000 40 15F+2 0.00011 0.00011 0.00000 0.00011 41 15F-2 0.00000 0.00000 0.00000 0.00000 42 15F+3 0.00017 0.00017 0.00000 0.00017 43 15F-3 0.00007 0.00003 0.00003 0.00000 44 16F 0 0.00005 0.00005 0.00000 0.00005 45 16F+1 0.00001 0.00001 0.00000 0.00001 46 16F-1 0.00004 0.00002 0.00002 0.00000 47 16F+2 0.00008 0.00008 0.00000 0.00008 48 16F-2 0.00000 0.00000 0.00000 0.00000 49 16F+3 0.00012 0.00012 0.00000 0.00012 50 16F-3 0.00006 0.00003 0.00003 0.00000 Condensed to atoms (all electrons): 1 1 S 16.000000 Atomic-Atomic Spin Densities. 1 1 S 2.000000 Mulliken charges and spin densities: 1 2 1 S 0.000000 2.000000 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 2.000000 Electronic spatial extent (au): = 29.2412 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= -12.1547 YY= -15.0210 ZZ= -12.1547 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9554 YY= -1.9109 ZZ= 0.9554 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= -15.1959 YYYY= -23.0476 ZZZZ= -15.1959 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -6.3760 XXZZ= -5.0653 YYZZ= -6.3760 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-9.468599000486D+02 KE= 3.974912324562D+02 Symmetry AG KE= 2.847436547726D+02 Symmetry B1G KE= 2.916395777765D-37 Symmetry B2G KE=-2.891704478587D-54 Symmetry B3G KE= 2.916395777766D-37 Symmetry AU KE= 5.078560169010D-36 Symmetry B1U KE= 3.700552934923D+01 Symmetry B2U KE= 3.873651898517D+01 Symmetry B3U KE= 3.700552934923D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -92.014175 121.181688 2 (A1G)--O -9.013983 18.722003 3 (T1U)--O -6.705565 17.625871 4 (T1U)--O -6.705565 17.575708 5 (T1U)--O -6.685595 17.575708 6 (A1G)--O -0.985482 2.468136 7 O -0.481065 1.742389 8 O -0.481065 1.854113 9 O -0.423489 1.854113 10 V 0.091914 0.181966 11 V 0.091914 0.181966 12 V 0.099475 0.208983 13 V 0.099939 0.333723 14 V 0.241652 0.385316 15 (T2G)--V 0.241652 0.385316 16 (T2G)--V 0.257856 0.383603 17 (T2G)--V 0.257856 0.383603 18 V 0.262024 0.383792 19 V 0.513363 1.294703 20 V 0.513363 1.294703 21 V 0.542424 1.367563 22 V 0.669678 1.286488 23 (T2G)--V 0.669678 1.286488 24 (T2G)--V 0.702749 1.286514 25 (T2G)--V 0.702749 1.286514 26 V 0.711425 1.314001 27 V 0.726810 2.364654 28 V 0.817724 0.931731 29 V 0.817724 0.931731 30 (A2U)--V 0.834723 0.931208 31 V 0.834723 0.931208 32 V 0.844781 0.930701 33 V 0.844781 0.930701 34 V 0.848033 0.930614 35 V 1.955905 3.417623 36 (T2G)--V 1.955905 3.417623 37 (T2G)--V 1.989873 3.419309 38 (T2G)--V 1.989873 3.419309 39 V 2.001183 3.419172 40 V 2.276036 2.972713 41 V 2.276036 2.972713 42 V 2.288991 7.631809 43 V 2.288991 7.631809 44 V 2.306374 2.973236 45 (A2U)--V 2.306374 2.973236 46 V 2.324891 5.925676 47 V 2.324891 3.084341 48 V 2.325466 3.084341 49 V 2.337688 4.752244 50 (A1G)--V 4.082441 12.164687 Total kinetic energy from orbitals= 4.011994579992D+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 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 1.978875 -3.957751 1.978875 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 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 -3.9578 -162.264 -57.900 -54.125 0.0000 1.0000 0.0000 1 S(33) Bbb 1.9789 81.132 28.950 27.063 0.0000 0.0000 1.0000 Bcc 1.9789 81.132 28.950 27.063 1.0000 0.0000 0.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Apr 5 16:07:56 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-1\SP\ROCCSD(T)-FC1\Aug-CC-pVTZ\S1(3)\LOOS\05-Apr-2 019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVTZ pop=full gfpri nt\\G2\\0,3\S\\Version=ES64L-G09RevD.01\HF=-397.504005\MP2=-397.663665 9\MP3=-397.6826664\PUHF=-397.504005\PMP2-0=-397.6636659\MP4SDQ=-397.68 39942\CCSD=-397.683559\CCSD(T)=-397.689418\RMSD=7.368e-10\PG=OH [O(S1) ]\\@ IF AT FIRST YOU DON'T SUCCEED, TRY LOOKING IN THE WASTEBASKET FOR THE DIRECTIONS. Job cpu time: 0 days 0 hours 3 minutes 2.5 seconds. File lengths (MBytes): RWF= 92 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 5 16:07:56 2019.