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/43348/Gau-34121.inp" -scrdir="/mnt/beegfs/tmpdir/43348/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 34122. 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-pVDZ pop=full gfprint ----------------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=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 14:22:10 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 14:22:10 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 14:22:11 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: Aug-CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 10 primitive shells out of 53 were deleted. AO basis set (Overlap normalization): Atom S1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 0.1108000000D+06 0.2473264502D-03 0.1661000000D+05 0.1917849609D-02 0.3781000000D+04 0.9949164926D-02 0.1071000000D+04 0.4024606574D-01 0.3498000000D+03 0.1284272288D+00 0.1263000000D+03 0.3030281224D+00 0.4926000000D+02 0.4205361301D+00 0.2016000000D+02 0.2302228118D+00 0.5720000000D+01 0.2021310901D-01 Atom S1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 0.3781000000D+04 -0.5704258203D-04 0.1071000000D+04 -0.1860388020D-03 0.3498000000D+03 -0.3427009259D-02 0.1263000000D+03 -0.1562304640D-01 0.4926000000D+02 -0.8130386109D-01 0.2016000000D+02 -0.5831059483D-01 0.5720000000D+01 0.5046764331D+00 0.2182000000D+01 0.5994579212D+00 Atom S1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 0.3781000000D+04 -0.7060308248D-05 0.1071000000D+04 0.2628275250D-04 0.1263000000D+03 0.1430252033D-02 0.4926000000D+02 0.4150870042D-02 0.2016000000D+02 0.1071433285D-01 0.5720000000D+01 -0.1137041117D+00 0.2182000000D+01 -0.4134807352D+00 0.4327000000D+00 0.1219112878D+01 Atom S1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 0.1570000000D+00 0.1000000000D+01 Atom S1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 0.5070000000D-01 0.1000000000D+01 Atom S1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 0.3997000000D+03 0.4492098529D-02 0.9419000000D+02 0.3429423432D-01 0.2975000000D+02 0.1448173162D+00 0.1077000000D+02 0.3552755390D+00 0.4119000000D+01 0.4613191954D+00 0.1625000000D+01 0.2056299248D+00 Atom S1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 0.9419000000D+02 0.3591120971D-03 0.2975000000D+02 -0.2649934096D-02 0.1077000000D+02 -0.2500977796D-02 0.4119000000D+01 -0.4704960514D-01 0.1625000000D+01 0.1371651777D+00 0.4726000000D+00 0.9235408885D+00 Atom S1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 0.1407000000D+00 0.1000000000D+01 Atom S1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 0.3990000000D-01 0.1000000000D+01 Atom S1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 0.4790000000D+00 0.1000000000D+01 Atom S1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 0.1520000000D+00 0.1000000000D+01 There are 11 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 2 symmetry adapted cartesian basis functions of B2G symmetry. There are 2 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 4 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 9 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 2 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 4 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 27 basis functions, 81 primitive gaussians, 29 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 14:22:11 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= 27 RedAO= T EigKep= 1.49D-01 NBF= 9 2 2 2 0 4 4 4 NBsUse= 27 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 2 0 4 4 4 Leave Link 302 at Fri Apr 5 14:22:11 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 5 14:22:11 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 3.99D-02 ExpMax= 1.11D+05 ExpMxC= 1.07D+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= -396.995281971296 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) (A1G) (T2G) (T2G) (T2G) (EG) (EG) Leave Link 401 at Fri Apr 5 14:22:12 2019, MaxMem= 33554432 cpu: 0.1 (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=938796. IVT= 22006 IEndB= 22006 NGot= 33554432 MDV= 33508436 LenX= 33508436 LenY= 33507154 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= 378 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= -397.485475784544 DIIS: error= 4.43D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -397.485475784544 IErMin= 1 ErrMin= 4.43D-02 ErrMax= 4.43D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-02 BMatP= 2.85D-02 IDIUse=3 WtCom= 5.57D-01 WtEn= 4.43D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.274 Goal= None Shift= 0.000 GapD= 0.274 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.99D-03 MaxDP=4.95D-02 OVMax= 4.85D-03 Cycle 2 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -397.489060252980 Delta-E= -0.003584468436 Rises=F Damp=T DIIS: error= 2.17D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -397.489060252980 IErMin= 2 ErrMin= 2.17D-02 ErrMax= 2.17D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.71D-03 BMatP= 2.85D-02 IDIUse=3 WtCom= 7.83D-01 WtEn= 2.17D-01 Coeff-Com: -0.708D+00 0.171D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.554D+00 0.155D+01 Gap= 0.257 Goal= None Shift= 0.000 RMSDP=4.43D-03 MaxDP=5.17D-02 DE=-3.58D-03 OVMax= 2.25D-03 Cycle 3 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -397.488923562795 Delta-E= 0.000136690185 Rises=F Damp=F DIIS: error= 1.36D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -397.489060252980 IErMin= 3 ErrMin= 1.36D-02 ErrMax= 1.36D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-03 BMatP= 6.71D-03 IDIUse=3 WtCom= 8.64D-01 WtEn= 1.36D-01 Coeff-Com: -0.476D+00 0.950D+00 0.525D+00 Coeff-En: 0.000D+00 0.511D+00 0.489D+00 Coeff: -0.411D+00 0.890D+00 0.520D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=3.28D-03 MaxDP=4.02D-02 DE= 1.37D-04 OVMax= 6.69D-04 Cycle 4 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -397.493815266506 Delta-E= -0.004891703712 Rises=F Damp=F DIIS: error= 4.07D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -397.493815266506 IErMin= 4 ErrMin= 4.07D-03 ErrMax= 4.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-04 BMatP= 2.42D-03 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.07D-02 Coeff-Com: -0.343D+00 0.688D+00 0.275D+00 0.380D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.329D+00 0.660D+00 0.264D+00 0.405D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=3.06D-04 MaxDP=3.59D-03 DE=-4.89D-03 OVMax= 2.88D-04 Cycle 5 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -397.493998764702 Delta-E= -0.000183498195 Rises=F Damp=F DIIS: error= 3.25D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -397.493998764702 IErMin= 5 ErrMin= 3.25D-03 ErrMax= 3.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-04 BMatP= 2.00D-04 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.25D-02 Coeff-Com: -0.178D+00 0.351D+00 0.165D+00-0.212D+01 0.278D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.173D+00 0.339D+00 0.160D+00-0.205D+01 0.272D+01 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=5.20D-04 MaxDP=6.17D-03 DE=-1.83D-04 OVMax= 2.94D-04 Cycle 6 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -397.494222084503 Delta-E= -0.000223319801 Rises=F Damp=F DIIS: error= 1.66D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -397.494222084503 IErMin= 6 ErrMin= 1.66D-03 ErrMax= 1.66D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-05 BMatP= 1.27D-04 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.66D-02 Coeff-Com: -0.374D-01 0.755D-01 0.924D-02-0.922D+00 0.681D+00 0.119D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.368D-01 0.742D-01 0.908D-02-0.907D+00 0.670D+00 0.119D+01 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=4.57D-04 MaxDP=5.59D-03 DE=-2.23D-04 OVMax= 2.19D-04 Cycle 7 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -397.494299660606 Delta-E= -0.000077576103 Rises=F Damp=F DIIS: error= 3.44D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -397.494299660606 IErMin= 7 ErrMin= 3.44D-04 ErrMax= 3.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-06 BMatP= 3.33D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.44D-03 Coeff-Com: 0.758D-02-0.150D-01-0.135D-02 0.329D+00-0.357D+00-0.479D+00 Coeff-Com: 0.152D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.755D-02-0.150D-01-0.135D-02 0.327D+00-0.356D+00-0.477D+00 Coeff: 0.151D+01 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=1.41D-04 MaxDP=1.72D-03 DE=-7.76D-05 OVMax= 3.11D-05 Cycle 8 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -397.494302920226 Delta-E= -0.000003259620 Rises=F Damp=F DIIS: error= 7.24D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -397.494302920226 IErMin= 8 ErrMin= 7.24D-05 ErrMax= 7.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.32D-08 BMatP= 1.41D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.914D-03-0.188D-02 0.589D-03 0.712D-02 0.629D-02 0.195D-01 Coeff-Com: -0.812D-01 0.105D+01 Coeff: 0.914D-03-0.188D-02 0.589D-03 0.712D-02 0.629D-02 0.195D-01 Coeff: -0.812D-01 0.105D+01 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=2.19D-05 MaxDP=2.70D-04 DE=-3.26D-06 OVMax= 1.01D-05 Cycle 9 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -397.494303069266 Delta-E= -0.000000149040 Rises=F Damp=F DIIS: error= 8.40D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -397.494303069266 IErMin= 9 ErrMin= 8.40D-06 ErrMax= 8.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.42D-10 BMatP= 6.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-03-0.276D-03 0.553D-04 0.634D-02-0.565D-02-0.155D-01 Coeff-Com: 0.407D-01-0.151D+00 0.113D+01 Coeff: 0.136D-03-0.276D-03 0.553D-04 0.634D-02-0.565D-02-0.155D-01 Coeff: 0.407D-01-0.151D+00 0.113D+01 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=2.35D-06 MaxDP=2.90D-05 DE=-1.49D-07 OVMax= 3.50D-07 Cycle 10 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -397.494303071190 Delta-E= -0.000000001924 Rises=F Damp=F DIIS: error= 1.29D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -397.494303071190 IErMin=10 ErrMin= 1.29D-06 ErrMax= 1.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-11 BMatP= 8.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.244D-06 0.227D-06 0.564D-05-0.583D-03 0.686D-03 0.278D-02 Coeff-Com: -0.691D-02 0.387D-01-0.265D+00 0.123D+01 Coeff: -0.244D-06 0.227D-06 0.564D-05-0.583D-03 0.686D-03 0.278D-02 Coeff: -0.691D-02 0.387D-01-0.265D+00 0.123D+01 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=4.46D-07 MaxDP=5.49D-06 DE=-1.92D-09 OVMax= 8.23D-08 Cycle 11 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -397.494303071237 Delta-E= -0.000000000047 Rises=F Damp=F DIIS: error= 1.28D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -397.494303071237 IErMin=11 ErrMin= 1.28D-08 ErrMax= 1.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-15 BMatP= 2.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-05 0.333D-05 0.852D-06-0.519D-04 0.611D-04 0.275D-04 Coeff-Com: -0.234D-03 0.156D-02-0.152D-01-0.251D-01 0.104D+01 Coeff: -0.169D-05 0.333D-05 0.852D-06-0.519D-04 0.611D-04 0.275D-04 Coeff: -0.234D-03 0.156D-02-0.152D-01-0.251D-01 0.104D+01 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=2.17D-09 MaxDP=2.66D-08 DE=-4.71D-11 OVMax= 1.62D-08 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(ROHF) = -397.494303071 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0000 = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 = 0.000000000000E+00 KE= 3.974767845917D+02 PE=-9.468042493748D+02 EE= 1.518331617119D+02 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 Leave Link 502 at Fri Apr 5 14:22:12 2019, MaxMem= 33554432 cpu: 0.2 (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= 3.99D-02 ExpMax= 1.11D+05 ExpMxC= 1.07D+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 6.88D-06 Largest core mixing into a valence orbital is 5.42D-06 Largest valence mixing into a core orbital is 7.50D-06 Largest core mixing into a valence orbital is 5.92D-06 Range of M.O.s used for correlation: 2 27 NBasis= 27 NAE= 9 NBE= 7 NFC= 1 NFV= 0 NROrb= 26 NOA= 8 NOB= 6 NVA= 18 NVB= 20 Singles contribution to E2= -0.2964007257D-02 Leave Link 801 at Fri Apr 5 14:22:13 2019, MaxMem= 33554432 cpu: 0.2 (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= 33364805 LASXX= 6850 LTotXX= 6850 LenRXX= 6850 LTotAB= 8748 MaxLAS= 90480 LenRXY= 90480 NonZer= 99216 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 818226 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= 33364805 LASXX= 5579 LTotXX= 5579 LenRXX= 67860 LTotAB= 3326 MaxLAS= 67860 LenRXY= 3326 NonZer= 74412 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 792082 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 = 0.9306276647D-02 E2= -0.2067808059D-01 alpha-beta T2 = 0.3262108698D-01 E2= -0.7423491710D-01 beta-beta T2 = 0.1535703506D-02 E2= -0.4124160319D-02 ANorm= 0.1022529808D+01 E2 = -0.1020011653D+00 EUMP2 = -0.39759630423650D+03 (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 E(PUHF)= -0.39749430307D+03 E(PMP2)= -0.39759630424D+03 Leave Link 804 at Fri Apr 5 14:22:14 2019, MaxMem= 33554432 cpu: 0.2 (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=896928. 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= 378 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)= 0.18615899D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 1.9368695D-02 conv= 1.00D-05. RLE energy= -0.0998437079 E3= -0.16455437D-01 EROMP3= -0.39761275967D+03 E4(SDQ)= -0.17142258D-02 ROMP4(SDQ)= -0.39761447390D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.99795738E-01 E(Corr)= -397.59409881 NORM(A)= 0.10214419D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 48 NAA= 28 NBB= 15. Norm of the A-vectors is 1.5006415D-01 conv= 1.00D-05. RLE energy= -0.1025794198 DE(Corr)= -0.11592364 E(CORR)= -397.61022671 Delta=-1.61D-02 NORM(A)= 0.10227212D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 48 NAA= 28 NBB= 15. Norm of the A-vectors is 1.3019002D-01 conv= 1.00D-05. RLE energy= -0.1321073468 DE(Corr)= -0.11644554 E(CORR)= -397.61074862 Delta=-5.22D-04 NORM(A)= 0.10406469D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 48 NAA= 28 NBB= 15. Norm of the A-vectors is 8.8142467D-02 conv= 1.00D-05. RLE energy= -0.1177102426 DE(Corr)= -0.12238993 E(CORR)= -397.61669300 Delta=-5.94D-03 NORM(A)= 0.10311345D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 48 NAA= 28 NBB= 15. Norm of the A-vectors is 1.8385130D-02 conv= 1.00D-05. RLE energy= -0.1187274445 DE(Corr)= -0.11964853 E(CORR)= -397.61395160 Delta= 2.74D-03 NORM(A)= 0.10318195D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 48 NAA= 28 NBB= 15. Norm of the A-vectors is 1.0860598D-02 conv= 1.00D-05. RLE energy= -0.1201474099 DE(Corr)= -0.11986855 E(CORR)= -397.61417162 Delta=-2.20D-04 NORM(A)= 0.10327326D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 48 NAA= 28 NBB= 15. Norm of the A-vectors is 3.1527540D-04 conv= 1.00D-05. RLE energy= -0.1201575797 DE(Corr)= -0.12015665 E(CORR)= -397.61445972 Delta=-2.88D-04 NORM(A)= 0.10327385D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 48 NAA= 28 NBB= 15. Norm of the A-vectors is 1.0670156D-04 conv= 1.00D-05. RLE energy= -0.1201583758 DE(Corr)= -0.12015818 E(CORR)= -397.61446125 Delta=-1.53D-06 NORM(A)= 0.10327391D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 48 NAA= 28 NBB= 15. Norm of the A-vectors is 2.6348800D-05 conv= 1.00D-05. RLE energy= -0.1201588342 DE(Corr)= -0.12015868 E(CORR)= -397.61446175 Delta=-4.98D-07 NORM(A)= 0.10327394D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 48 NAA= 28 NBB= 15. Norm of the A-vectors is 6.9545169D-06 conv= 1.00D-05. RLE energy= -0.1201587754 DE(Corr)= -0.12015877 E(CORR)= -397.61446184 Delta=-9.20D-08 NORM(A)= 0.10327394D+01 CI/CC converged in 10 iterations to DelEn=-9.20D-08 Conv= 1.00D-07 ErrA1= 6.95D-06 Conv= 1.00D-05 Largest amplitude= 4.37D-02 Time for triples= 10.47 seconds. T4(CCSD)= -0.22263962D-02 T5(CCSD)= -0.29316787D-04 CCSD(T)= -0.39761671755D+03 Discarding MO integrals. Leave Link 913 at Fri Apr 5 14:24:35 2019, MaxMem= 33554432 cpu: 15.1 (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 (?B) (?A) (?A) (?A) (T2G) (?B) (T2G) (T2G) (?B) (?A) (?A) (?A) (?B) (?B) (T2G) (T2G) (T2G) (?B) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -92.01601 -9.01589 -6.70825 -6.70825 -6.68677 Alpha occ. eigenvalues -- -0.98703 -0.48149 -0.48149 -0.42309 Alpha virt. eigenvalues -- 0.10935 0.11136 0.11136 0.12204 0.32635 Alpha virt. eigenvalues -- 0.32635 0.35137 0.35137 0.35915 0.76135 Alpha virt. eigenvalues -- 0.76135 0.80129 0.88707 1.05507 1.05507 Alpha virt. eigenvalues -- 1.09238 1.09238 1.10555 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -92.01601 -9.01589 -6.70825 -6.70825 -6.68677 1 1 S 1S 1.00127 -0.27504 0.00000 0.00000 0.00000 2 2S -0.00447 1.03599 0.00000 0.00000 0.00000 3 3S 0.00082 0.03494 0.00000 0.00000 0.00000 4 4S -0.00062 -0.01537 0.00000 0.00000 0.00000 5 5S 0.00019 0.00421 0.00000 0.00000 0.00000 6 6PX 0.00000 0.00000 0.00000 0.99611 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00000 0.99611 8 6PZ 0.00000 0.00000 0.99709 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00000 0.01178 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 0.01178 11 7PZ 0.00000 0.00000 0.00865 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 -0.00092 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 -0.00092 14 8PZ 0.00000 0.00000 0.00012 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00034 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00034 17 9PZ 0.00000 0.00000 -0.00011 0.00000 0.00000 18 10D 0 -0.00001 -0.00026 0.00000 0.00000 0.00000 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 0.00024 0.00000 0.00000 0.00000 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 6 7 8 9 10 (A1G)--O O O O V Eigenvalues -- -0.98703 -0.48149 -0.48149 -0.42309 0.10935 1 1 S 1S 0.08020 0.00000 0.00000 0.00000 -0.01938 2 2S -0.29505 0.00000 0.00000 0.00000 0.14543 3 3S 0.52620 0.00000 0.00000 0.00000 -0.01944 4 4S 0.53999 0.00000 0.00000 0.00000 -1.19372 5 5S 0.01315 0.00000 0.00000 0.00000 1.65033 6 6PX 0.00000 0.00000 0.00000 -0.26341 0.00000 7 6PY 0.00000 0.00000 -0.26341 0.00000 0.00000 8 6PZ 0.00000 -0.25243 0.00000 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00000 0.62821 0.00000 10 7PY 0.00000 0.00000 0.62821 0.00000 0.00000 11 7PZ 0.00000 0.59602 0.00000 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 0.50755 0.00000 13 8PY 0.00000 0.00000 0.50755 0.00000 0.00000 14 8PZ 0.00000 0.51971 0.00000 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 0.01514 0.00000 16 9PY 0.00000 0.00000 0.01514 0.00000 0.00000 17 9PZ 0.00000 0.05052 0.00000 0.00000 0.00000 18 10D 0 -0.00001 0.00000 0.00000 0.00000 0.01094 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 0.00587 0.00000 0.00000 0.00000 -0.02462 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 11 12 13 14 15 V V V (T2G)--V V Eigenvalues -- 0.11136 0.11136 0.12204 0.32635 0.32635 1 1 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 6 6PX 0.00000 0.06236 0.00000 0.00000 0.00000 7 6PY 0.06236 0.00000 0.00000 0.00000 0.00000 8 6PZ 0.00000 0.00000 0.07090 0.00000 0.00000 9 7PX 0.00000 -0.12088 0.00000 0.00000 0.00000 10 7PY -0.12088 0.00000 0.00000 0.00000 0.00000 11 7PZ 0.00000 0.00000 -0.13992 0.00000 0.00000 12 8PX 0.00000 -0.50759 0.00000 0.00000 0.00000 13 8PY -0.50759 0.00000 0.00000 0.00000 0.00000 14 8PZ 0.00000 0.00000 -0.53338 0.00000 0.00000 15 9PX 0.00000 1.22123 0.00000 0.00000 0.00000 16 9PY 1.22123 0.00000 0.00000 0.00000 0.00000 17 9PZ 0.00000 0.00000 1.22213 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.11386 22 10D-2 0.00000 0.00000 0.00000 0.11386 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.92981 27 11D-2 0.00000 0.00000 0.00000 0.92981 0.00000 16 17 18 19 20 (T2G)--V (T2G)--V V V V Eigenvalues -- 0.35137 0.35137 0.35915 0.76135 0.76135 1 1 S 1S 0.00000 0.00000 0.00118 0.00000 0.00000 2 2S 0.00000 0.00000 0.00986 0.00000 0.00000 3 3S 0.00000 0.00000 0.03274 0.00000 0.00000 4 4S 0.00000 0.00000 -0.07483 0.00000 0.00000 5 5S 0.00000 0.00000 0.04753 0.00000 0.00000 6 6PX 0.00000 0.00000 0.00000 0.00000 0.30634 7 6PY 0.00000 0.00000 0.00000 0.30634 0.00000 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00000 0.00000 -1.29626 10 7PY 0.00000 0.00000 0.00000 -1.29626 0.00000 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00000 1.56521 13 8PY 0.00000 0.00000 0.00000 1.56521 0.00000 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 -0.58988 16 9PY 0.00000 0.00000 0.00000 -0.58988 0.00000 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.11035 0.00000 0.00000 19 10D+1 0.11107 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.11107 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 0.00000 0.93181 0.00000 0.00000 24 11D+1 0.93163 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.93163 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 21 22 23 24 25 V V V (T2G)--V (T2G)--V Eigenvalues -- 0.80129 0.88707 1.05507 1.05507 1.09238 1 1 S 1S 0.00000 -0.12253 0.00000 0.00000 0.00000 2 2S 0.00000 -0.35350 0.00000 0.00000 0.00000 3 3S 0.00000 -2.25268 0.00000 0.00000 0.00000 4 4S 0.00000 3.17081 0.00000 0.00000 0.00000 5 5S 0.00000 -1.17575 0.00000 0.00000 0.00000 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 0.31052 0.00000 0.00000 0.00000 0.00000 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 -1.30950 0.00000 0.00000 0.00000 0.00000 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 1.55259 0.00000 0.00000 0.00000 0.00000 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 -0.58604 0.00000 0.00000 0.00000 0.00000 18 10D 0 0.00000 0.04125 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 1.22094 21 10D+2 0.00000 0.00000 1.22069 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 1.22069 0.00000 23 11D 0 0.00000 -0.01081 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.79693 26 11D+2 0.00000 0.00000 -0.79906 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 -0.79906 0.00000 26 27 (T2G)--V V Eigenvalues -- 1.09238 1.10555 1 1 S 1S 0.00000 0.00416 2 2S 0.00000 0.00997 3 3S 0.00000 0.07338 4 4S 0.00000 -0.08972 5 5S 0.00000 0.02066 6 6PX 0.00000 0.00000 7 6PY 0.00000 0.00000 8 6PZ 0.00000 0.00000 9 7PX 0.00000 0.00000 10 7PY 0.00000 0.00000 11 7PZ 0.00000 0.00000 12 8PX 0.00000 0.00000 13 8PY 0.00000 0.00000 14 8PZ 0.00000 0.00000 15 9PX 0.00000 0.00000 16 9PY 0.00000 0.00000 17 9PZ 0.00000 0.00000 18 10D 0 0.00000 1.22026 19 10D+1 1.22094 0.00000 20 10D-1 0.00000 0.00000 21 10D+2 0.00000 0.00000 22 10D-2 0.00000 0.00000 23 11D 0 0.00000 -0.79625 24 11D+1 -0.79693 0.00000 25 11D-1 0.00000 0.00000 26 11D+2 0.00000 0.00000 27 11D-2 0.00000 0.00000 Alpha Density Matrix: 1 2 3 4 5 1 1 S 1S 1.08462 2 2S -0.31308 1.16034 3 3S 0.03342 -0.11906 0.27811 4 4S 0.04692 -0.17525 0.28361 0.29183 5 5S 0.00009 0.00048 0.00707 0.00704 0.00019 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 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 18 10D 0 0.00006 -0.00026 -0.00001 0.00000 0.00000 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 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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 6 7 8 9 10 6 6PX 0.99224 7 6PY 0.00000 0.99224 8 6PZ 0.00000 0.00000 1.05791 9 7PX 0.01174 0.00000 0.00000 0.00014 10 7PY 0.00000 0.01174 0.00000 0.00000 0.00014 11 7PZ 0.00000 0.00000 -0.14183 0.00000 0.00000 12 8PX -0.00092 0.00000 0.00000 -0.00001 0.00000 13 8PY 0.00000 -0.00092 0.00000 0.00000 -0.00001 14 8PZ 0.00000 0.00000 -0.13107 0.00000 0.00000 15 9PX 0.00034 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00034 0.00000 0.00000 0.00000 17 9PZ 0.00000 0.00000 -0.01287 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 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 11 12 13 14 15 11 7PZ 0.35532 12 8PX 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 14 8PZ 0.30976 0.00000 0.00000 0.27010 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 0.03011 0.00000 0.00000 0.02626 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 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 16 17 18 19 20 16 9PY 0.00000 17 9PZ 0.00000 0.00255 18 10D 0 0.00000 0.00000 0.00000 19 10D+1 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 0.00000 0.00000 0.00000 0.00000 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 21 22 23 24 25 21 10D+2 0.00000 22 10D-2 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00003 24 11D+1 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 26 27 26 11D+2 0.00000 27 11D-2 0.00000 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 S 1S 2.16924 2 2S -0.17016 2.32069 3 3S -0.00306 -0.04083 0.55622 4 4S 0.00407 -0.10410 0.48042 0.58366 5 5S 0.00000 0.00013 0.00719 0.01121 0.00038 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 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 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 6 7 8 9 10 6 6PX 2.05387 7 6PY 0.00000 2.05387 8 6PZ 0.00000 0.00000 2.11583 9 7PX -0.04708 0.00000 0.00000 0.39493 10 7PY 0.00000 -0.04708 0.00000 0.00000 0.39493 11 7PZ 0.00000 0.00000 -0.09404 0.00000 0.00000 12 8PX -0.01210 0.00000 0.00000 0.19921 0.00000 13 8PY 0.00000 -0.01210 0.00000 0.00000 0.19921 14 8PZ 0.00000 0.00000 -0.02340 0.00000 0.00000 15 9PX -0.00007 0.00000 0.00000 0.00191 0.00000 16 9PY 0.00000 -0.00007 0.00000 0.00000 0.00191 17 9PZ 0.00000 0.00000 -0.00053 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 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 11 12 13 14 15 11 7PZ 0.71064 12 8PX 0.00000 0.25760 13 8PY 0.00000 0.00000 0.25760 14 8PZ 0.38708 0.00000 0.00000 0.54020 15 9PX 0.00000 0.00482 0.00000 0.00000 0.00023 16 9PY 0.00000 0.00000 0.00482 0.00000 0.00000 17 9PZ 0.01207 0.00000 0.00000 0.03293 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 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 16 17 18 19 20 16 9PY 0.00023 17 9PZ 0.00000 0.00511 18 10D 0 0.00000 0.00000 0.00000 19 10D+1 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 0.00000 0.00000 0.00000 0.00000 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 21 22 23 24 25 21 10D+2 0.00000 22 10D-2 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00007 24 11D+1 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 26 27 26 11D+2 0.00000 27 11D-2 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 S 1S 2.00009 1.00004 1.00004 0.00000 2 2S 2.00573 1.00287 1.00287 0.00000 3 3S 0.99994 0.49997 0.49997 0.00000 4 4S 0.97526 0.48763 0.48763 0.00000 5 5S 0.01891 0.00946 0.00946 0.00000 6 6PX 1.99462 0.99856 0.99606 0.00251 7 6PY 1.99462 0.99856 0.99606 0.00251 8 6PZ 1.99785 0.99893 0.99893 0.00000 9 7PX 0.54896 0.54494 0.00402 0.54092 10 7PY 0.54896 0.54494 0.00402 0.54092 11 7PZ 1.01575 0.50787 0.50787 0.00000 12 8PX 0.44953 0.44962 -0.00009 0.44970 13 8PY 0.44953 0.44962 -0.00009 0.44970 14 8PZ 0.93681 0.46841 0.46841 0.00000 15 9PX 0.00689 0.00688 0.00001 0.00687 16 9PY 0.00689 0.00688 0.00001 0.00687 17 9PZ 0.04958 0.02479 0.02479 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 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 0.00007 0.00003 0.00003 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 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): = 29.3459 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= -12.1101 YY= -12.1101 ZZ= -15.2512 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0470 YY= 1.0470 ZZ= -2.0941 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= -15.0484 YYYY= -15.0484 ZZZZ= -23.5614 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.0161 XXZZ= -6.4348 YYZZ= -6.4348 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-9.468042487968D+02 KE= 3.974767845917D+02 Symmetry AG KE= 2.847366193334D+02 Symmetry B1G KE= 2.513991024252D-56 Symmetry B2G KE= 2.062554234311D-37 Symmetry B3G KE= 2.062554234311D-37 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 3.869008914005D+01 Symmetry B2U KE= 3.702503805915D+01 Symmetry B3U KE= 3.702503805915D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -92.016008 121.180408 2 (A1G)--O -9.015894 18.716747 3 (T1U)--O -6.708253 17.610489 4 (T1U)--O -6.708253 17.579081 5 (T1U)--O -6.686771 17.579081 6 (A1G)--O -0.987025 2.471155 7 O -0.481486 1.734556 8 O -0.481486 1.866877 9 O -0.423092 1.866877 10 V 0.109349 0.362375 11 V 0.111357 0.226547 12 V 0.111357 0.226547 13 V 0.122042 0.260832 14 (T2G)--V 0.326353 0.580610 15 V 0.326353 0.580610 16 (T2G)--V 0.351371 0.579125 17 (T2G)--V 0.351371 0.579125 18 V 0.359149 0.578762 19 V 0.761349 2.878244 20 V 0.761349 2.878244 21 V 0.801287 2.944872 22 V 0.887073 3.123028 23 V 1.055066 1.926247 24 (T2G)--V 1.055066 1.926247 25 (T2G)--V 1.092381 1.927732 26 (T2G)--V 1.092381 1.927732 27 V 1.105546 1.929444 Total kinetic energy from orbitals= 4.012105383202D+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 1.996858 1.996858 -3.993715 -------------------------------------------------------- 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 -3.9937 -163.739 -58.426 -54.617 0.0000 0.0000 1.0000 1 S(33) Bbb 1.9969 81.869 29.213 27.309 1.0000 0.0000 0.0000 Bcc 1.9969 81.869 29.213 27.309 0.0000 1.0000 0.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Apr 5 14:24:36 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-1\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\S1(3)\LOOS\05-Apr-2 019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfpri nt\\G2\\0,3\S\\Version=ES64L-G09RevD.01\HF=-397.4943031\MP2=-397.59630 42\MP3=-397.6127597\PUHF=-397.4943031\PMP2-0=-397.5963042\MP4SDQ=-397. 6144739\CCSD=-397.6144618\CCSD(T)=-397.6167176\RMSD=2.170e-09\PG=OH [O (S1)]\\@ LIFE CAN ONLY BE UNDERSTOOD BACKWARD, BUT MUST BE LIVED FORWARD. -- KIRKEGAARD Job cpu time: 0 days 0 hours 0 minutes 16.8 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 5 14:24:36 2019.