Entering Gaussian System, Link 0=g09 Input=CO.inp Output=CO.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-102125.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 102126. 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 4-Apr-2019 ****************************************** %nproc=24 Will use up to 24 processors via shared memory. %mem=100GB ----------------------------------------- #p ROCCSD(T) 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=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Thu Apr 4 18:30:52 2019, MaxMem= 13421772800 cpu: 1.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O C 1 RCO Variables: RCO 1.13091 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= 16 12 AtmWgt= 15.9949146 12.0000000 NucSpn= 0 0 AtZEff= 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 AtZNuc= 8.0000000 6.0000000 Leave Link 101 at Thu Apr 4 18:30:52 2019, MaxMem= 13421772800 cpu: 1.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.130911 --------------------------------------------------------------------- Stoichiometry CO Framework group C*V[C*(CO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.484676 2 6 0 0.000000 0.000000 -0.646235 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 57.6336344 57.6336344 Leave Link 202 at Thu Apr 4 18:30:52 2019, MaxMem= 13421772800 cpu: 0.3 (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: 4 primitive shells out of 50 were deleted. AO basis set (Overlap normalization): Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.915905497096 0.1172000000D+05 0.7118644339D-03 0.1759000000D+04 0.5485201992D-02 0.4008000000D+03 0.2790992963D-01 0.1137000000D+03 0.1051332075D+00 0.3703000000D+02 0.2840024898D+00 0.1327000000D+02 0.4516739459D+00 0.5025000000D+01 0.2732081255D+00 Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.915905497096 0.1172000000D+05 0.7690300460D-05 0.4008000000D+03 0.3134845790D-03 0.1137000000D+03 -0.2966148530D-02 0.3703000000D+02 -0.1087535430D-01 0.1327000000D+02 -0.1207538168D+00 0.5025000000D+01 -0.1062752639D+00 0.1013000000D+01 0.1095975478D+01 Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.915905497096 0.3023000000D+00 0.1000000000D+01 Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.915905497096 0.7896000000D-01 0.1000000000D+01 Atom O1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.915905497096 0.1770000000D+02 0.6267916628D-01 0.3854000000D+01 0.3335365659D+00 0.1046000000D+01 0.7412396416D+00 Atom O1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.915905497096 0.2753000000D+00 0.1000000000D+01 Atom O1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.915905497096 0.6856000000D-01 0.1000000000D+01 Atom O1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.915905497096 0.1185000000D+01 0.1000000000D+01 Atom O1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.915905497096 0.3320000000D+00 0.1000000000D+01 Atom C2 Shell 10 S 7 bf 24 - 24 0.000000000000 0.000000000000 -1.221207329462 0.6665000000D+04 0.6935163173D-03 0.1000000000D+04 0.5341502433D-02 0.2280000000D+03 0.2713667141D-01 0.6471000000D+02 0.1019923853D+00 0.2106000000D+02 0.2755086365D+00 0.7495000000D+01 0.4510864331D+00 0.2797000000D+01 0.2875657448D+00 Atom C2 Shell 11 S 7 bf 25 - 25 0.000000000000 0.000000000000 -1.221207329462 0.6665000000D+04 0.7733547404D-05 0.2280000000D+03 0.2780721367D-03 0.6471000000D+02 -0.2578756542D-02 0.2106000000D+02 -0.8950876838D-02 0.7495000000D+01 -0.1060588547D+00 0.2797000000D+01 -0.1315176856D+00 0.5215000000D+00 0.1099486598D+01 Atom C2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 -1.221207329462 0.1596000000D+00 0.1000000000D+01 Atom C2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 -1.221207329462 0.4690000000D-01 0.1000000000D+01 Atom C2 Shell 14 P 3 bf 28 - 30 0.000000000000 0.000000000000 -1.221207329462 0.9439000000D+01 0.5697925159D-01 0.2002000000D+01 0.3132072115D+00 0.5456000000D+00 0.7603767417D+00 Atom C2 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 -1.221207329462 0.1517000000D+00 0.1000000000D+01 Atom C2 Shell 16 P 1 bf 34 - 36 0.000000000000 0.000000000000 -1.221207329462 0.4041000000D-01 0.1000000000D+01 Atom C2 Shell 17 D 1 bf 37 - 41 0.000000000000 0.000000000000 -1.221207329462 0.5500000000D+00 0.1000000000D+01 Atom C2 Shell 18 D 1 bf 42 - 46 0.000000000000 0.000000000000 -1.221207329462 0.1510000000D+00 0.1000000000D+01 There are 26 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 10 symmetry adapted cartesian basis functions of B1 symmetry. There are 10 symmetry adapted cartesian basis functions of B2 symmetry. There are 22 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. 46 basis functions, 86 primitive gaussians, 50 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 22.4602086532 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= 2 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 Thu Apr 4 18:30:52 2019, MaxMem= 13421772800 cpu: 1.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 46 RedAO= T EigKep= 4.99D-03 NBF= 22 4 10 10 NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 22 4 10 10 Leave Link 302 at Thu Apr 4 18:30:52 2019, MaxMem= 13421772800 cpu: 3.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Apr 4 18:30:52 2019, MaxMem= 13421772800 cpu: 0.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 4.04D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= -112.716095399892 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) The electronic state of the initial guess is 1-SG. Leave Link 401 at Thu Apr 4 18:30:52 2019, MaxMem= 13421772800 cpu: 4.2 (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=1457095. IVT= 27684 IEndB= 27684 NGot= 13421772800 MDV= 13421430591 LenX= 13421430591 LenY= 13421427650 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= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -112.728346196535 DIIS: error= 2.79D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -112.728346196535 IErMin= 1 ErrMin= 2.79D-02 ErrMax= 2.79D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.63D-02 BMatP= 5.63D-02 IDIUse=3 WtCom= 7.21D-01 WtEn= 2.79D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.637 Goal= None Shift= 0.000 GapD= 0.637 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=4.57D-03 MaxDP=5.69D-02 OVMax= 5.36D-02 Cycle 2 Pass 1 IDiag 1: E= -112.749097712335 Delta-E= -0.020751515799 Rises=F Damp=F DIIS: error= 1.31D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -112.749097712335 IErMin= 2 ErrMin= 1.31D-02 ErrMax= 1.31D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.15D-03 BMatP= 5.63D-02 IDIUse=3 WtCom= 8.69D-01 WtEn= 1.31D-01 Coeff-Com: 0.173D+00 0.827D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.150D+00 0.850D+00 Gap= 0.629 Goal= None Shift= 0.000 RMSDP=1.53D-03 MaxDP=2.43D-02 DE=-2.08D-02 OVMax= 3.45D-02 Cycle 3 Pass 1 IDiag 1: E= -112.752692191917 Delta-E= -0.003594479583 Rises=F Damp=F DIIS: error= 7.69D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -112.752692191917 IErMin= 3 ErrMin= 7.69D-03 ErrMax= 7.69D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-03 BMatP= 7.15D-03 IDIUse=3 WtCom= 9.23D-01 WtEn= 7.69D-02 Coeff-Com: -0.350D-01 0.353D+00 0.682D+00 Coeff-En: 0.000D+00 0.172D+00 0.828D+00 Coeff: -0.323D-01 0.339D+00 0.693D+00 Gap= 0.636 Goal= None Shift= 0.000 RMSDP=5.90D-04 MaxDP=1.01D-02 DE=-3.59D-03 OVMax= 1.21D-02 Cycle 4 Pass 1 IDiag 1: E= -112.754420367302 Delta-E= -0.001728175385 Rises=F Damp=F DIIS: error= 5.28D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -112.754420367302 IErMin= 4 ErrMin= 5.28D-04 ErrMax= 5.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-05 BMatP= 2.49D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.28D-03 Coeff-Com: -0.385D-02-0.158D-01 0.220D-01 0.998D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.383D-02-0.157D-01 0.219D-01 0.998D+00 Gap= 0.633 Goal= None Shift= 0.000 RMSDP=8.69D-05 MaxDP=1.01D-03 DE=-1.73D-03 OVMax= 1.93D-03 Cycle 5 Pass 1 IDiag 1: E= -112.754443599559 Delta-E= -0.000023232256 Rises=F Damp=F DIIS: error= 1.65D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -112.754443599559 IErMin= 5 ErrMin= 1.65D-04 ErrMax= 1.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-06 BMatP= 1.33D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.65D-03 Coeff-Com: 0.267D-02-0.209D-01-0.631D-01-0.104D+00 0.119D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.266D-02-0.208D-01-0.630D-01-0.104D+00 0.119D+01 Gap= 0.634 Goal= None Shift= 0.000 RMSDP=3.99D-05 MaxDP=6.49D-04 DE=-2.32D-05 OVMax= 9.46D-04 Cycle 6 Pass 1 IDiag 1: E= -112.754446176810 Delta-E= -0.000002577251 Rises=F Damp=F DIIS: error= 3.17D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -112.754446176810 IErMin= 6 ErrMin= 3.17D-05 ErrMax= 3.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-08 BMatP= 1.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.431D-03 0.484D-02 0.108D-01 0.120D-01-0.293D+00 0.127D+01 Coeff: -0.431D-03 0.484D-02 0.108D-01 0.120D-01-0.293D+00 0.127D+01 Gap= 0.634 Goal= None Shift= 0.000 RMSDP=7.11D-06 MaxDP=1.16D-04 DE=-2.58D-06 OVMax= 1.23D-04 Cycle 7 Pass 1 IDiag 1: E= -112.754446252698 Delta-E= -0.000000075888 Rises=F Damp=F DIIS: error= 7.70D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -112.754446252698 IErMin= 7 ErrMin= 7.70D-06 ErrMax= 7.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-09 BMatP= 4.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.596D-04-0.651D-03-0.178D-02 0.100D-02 0.460D-01-0.410D+00 Coeff-Com: 0.137D+01 Coeff: 0.596D-04-0.651D-03-0.178D-02 0.100D-02 0.460D-01-0.410D+00 Coeff: 0.137D+01 Gap= 0.634 Goal= None Shift= 0.000 RMSDP=1.66D-06 MaxDP=3.04D-05 DE=-7.59D-08 OVMax= 2.59D-05 Cycle 8 Pass 1 IDiag 1: E= -112.754446256597 Delta-E= -0.000000003899 Rises=F Damp=F DIIS: error= 9.68D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -112.754446256597 IErMin= 8 ErrMin= 9.68D-07 ErrMax= 9.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-11 BMatP= 2.72D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D-05-0.188D-04-0.394D-04-0.294D-03-0.100D-02 0.612D-01 Coeff-Com: -0.341D+00 0.128D+01 Coeff: 0.100D-05-0.188D-04-0.394D-04-0.294D-03-0.100D-02 0.612D-01 Coeff: -0.341D+00 0.128D+01 Gap= 0.634 Goal= None Shift= 0.000 RMSDP=2.17D-07 MaxDP=4.02D-06 DE=-3.90D-09 OVMax= 3.48D-06 Cycle 9 Pass 1 IDiag 1: E= -112.754446256658 Delta-E= -0.000000000062 Rises=F Damp=F DIIS: error= 7.64D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -112.754446256658 IErMin= 9 ErrMin= 7.64D-08 ErrMax= 7.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-13 BMatP= 3.85D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.970D-06 0.124D-04 0.350D-04 0.325D-04-0.510D-03-0.433D-02 Coeff-Com: 0.370D-01-0.199D+00 0.117D+01 Coeff: -0.970D-06 0.124D-04 0.350D-04 0.325D-04-0.510D-03-0.433D-02 Coeff: 0.370D-01-0.199D+00 0.117D+01 Gap= 0.634 Goal= None Shift= 0.000 RMSDP=1.84D-08 MaxDP=2.62D-07 DE=-6.15D-11 OVMax= 3.03D-07 Cycle 10 Pass 1 IDiag 1: E= -112.754446256658 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 9.96D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -112.754446256658 IErMin=10 ErrMin= 9.96D-09 ErrMax= 9.96D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-15 BMatP= 1.51D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.300D-06-0.366D-05-0.107D-04-0.620D-05 0.170D-03 0.745D-03 Coeff-Com: -0.808D-02 0.481D-01-0.353D+00 0.131D+01 Coeff: 0.300D-06-0.366D-05-0.107D-04-0.620D-05 0.170D-03 0.745D-03 Coeff: -0.808D-02 0.481D-01-0.353D+00 0.131D+01 Gap= 0.634 Goal= None Shift= 0.000 RMSDP=2.41D-09 MaxDP=4.03D-08 DE=-1.14D-13 OVMax= 4.27D-08 SCF Done: E(ROHF) = -112.754446257 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0017 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 1.125577582418D+02 PE=-3.105383598394D+02 EE= 6.276594668771D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Thu Apr 4 18:30:53 2019, MaxMem= 13421772800 cpu: 8.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 ExpMin= 4.04D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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 1.33D-04 Largest core mixing into a valence orbital is 3.62D-05 Largest valence mixing into a core orbital is 1.33D-04 Largest core mixing into a valence orbital is 3.62D-05 Range of M.O.s used for correlation: 3 46 NBasis= 46 NAE= 7 NBE= 7 NFC= 2 NFV= 0 NROrb= 44 NOA= 5 NOB= 5 NVA= 39 NVB= 39 Singles contribution to E2= -0.4447978867D-16 Leave Link 801 at Thu Apr 4 18:30:53 2019, MaxMem= 13421772800 cpu: 3.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 5 LenV= 13421563317 LASXX= 50118 LTotXX= 50118 LenRXX= 50118 LTotAB= 55470 MaxLAS= 280500 LenRXY= 280500 NonZer= 297660 LenScr= 786432 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1117050 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 24 JobTyp=1 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. ModeAB= 2 MOrb= 5 LenV= 13421563317 LASXX= 50118 LTotXX= 50118 LenRXX= 280500 LTotAB= 43378 MaxLAS= 280500 LenRXY= 43378 NonZer= 297660 LenScr= 786432 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1110310 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 24 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 = 0.1285642007D-01 E2= -0.3957816906D-01 alpha-beta T2 = 0.7258591442D-01 E2= -0.2205931229D+00 beta-beta T2 = 0.1285642007D-01 E2= -0.3957816906D-01 ANorm= 0.1047997497D+01 E2 = -0.2997494610D+00 EUMP2 = -0.11305419571766D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.11275444626D+03 E(PMP2)= -0.11305419572D+03 Leave Link 804 at Thu Apr 4 18:30:53 2019, MaxMem= 13421772800 cpu: 7.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 13421772800. Frozen-core window: NFC= 2 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=1409935. 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= 1081 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= 70 NAB= 25 NAA= 10 NBB= 10. DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. MP4(R+Q)= 0.40251819D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 5.8664722D-02 conv= 1.00D-05. RLE energy= -0.2946024612 E3= 0.12117412D-02 EROMP3= -0.11305298398D+03 E4(SDQ)= -0.10285359D-01 ROMP4(SDQ)= -0.11306326934D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.29451254 E(Corr)= -113.04895879 NORM(A)= 0.10459431D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 3.5711321D-01 conv= 1.00D-05. RLE energy= -0.2943174101 DE(Corr)= -0.29249965 E(CORR)= -113.04694591 Delta= 2.01D-03 NORM(A)= 0.10458304D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 2.9662289D-01 conv= 1.00D-05. RLE energy= -0.2996387280 DE(Corr)= -0.29468104 E(CORR)= -113.04912729 Delta=-2.18D-03 NORM(A)= 0.10489439D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.9374214D-01 conv= 1.00D-05. RLE energy= -0.3113930968 DE(Corr)= -0.29868771 E(CORR)= -113.05313396 Delta=-4.01D-03 NORM(A)= 0.10656666D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.5937971D-01 conv= 1.00D-05. RLE energy= -0.3061691544 DE(Corr)= -0.31292798 E(CORR)= -113.06737424 Delta=-1.42D-02 NORM(A)= 0.10564468D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.9769307D-02 conv= 1.00D-05. RLE energy= -0.3066559180 DE(Corr)= -0.30585003 E(CORR)= -113.06029629 Delta= 7.08D-03 NORM(A)= 0.10574103D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.0130338D-03 conv= 1.00D-05. RLE energy= -0.3066594221 DE(Corr)= -0.30666612 E(CORR)= -113.06111237 Delta=-8.16D-04 NORM(A)= 0.10574227D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 2.9430469D-04 conv= 1.00D-05. RLE energy= -0.3066613032 DE(Corr)= -0.30666348 E(CORR)= -113.06110974 Delta= 2.64D-06 NORM(A)= 0.10574225D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 7.8812591D-05 conv= 1.00D-05. RLE energy= -0.3066605110 DE(Corr)= -0.30665991 E(CORR)= -113.06110616 Delta= 3.57D-06 NORM(A)= 0.10574233D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 2.7087048D-05 conv= 1.00D-05. RLE energy= -0.3066604428 DE(Corr)= -0.30666059 E(CORR)= -113.06110684 Delta=-6.81D-07 NORM(A)= 0.10574232D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 7.2697800D-06 conv= 1.00D-05. RLE energy= -0.3066604360 DE(Corr)= -0.30666038 E(CORR)= -113.06110663 Delta= 2.11D-07 NORM(A)= 0.10574234D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 2.1168260D-06 conv= 1.00D-05. RLE energy= -0.3066604570 DE(Corr)= -0.30666045 E(CORR)= -113.06110671 Delta=-7.61D-08 NORM(A)= 0.10574234D+01 CI/CC converged in 12 iterations to DelEn=-7.61D-08 Conv= 1.00D-07 ErrA1= 2.12D-06 Conv= 1.00D-05 Largest amplitude= 4.62D-02 Time for triples= 1636.41 seconds. T4(CCSD)= -0.13891262D-01 T5(CCSD)= 0.15164444D-02 CCSD(T)= -0.11307348153D+03 Discarding MO integrals. Leave Link 913 at Thu Apr 4 18:32:15 2019, MaxMem= 13421772800 cpu: 1870.3 (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 (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -20.67855 -11.37490 -1.52809 -0.80808 -0.63987 Alpha occ. eigenvalues -- -0.63987 -0.55499 Alpha virt. eigenvalues -- 0.07882 0.07882 0.08138 0.10561 0.17020 Alpha virt. eigenvalues -- 0.17020 0.22522 0.24791 0.24791 0.33498 Alpha virt. eigenvalues -- 0.43383 0.43383 0.52235 0.60259 0.60259 Alpha virt. eigenvalues -- 0.69746 0.74638 0.74638 0.93987 1.05430 Alpha virt. eigenvalues -- 1.05430 1.05747 1.20676 1.20676 1.42670 Alpha virt. eigenvalues -- 1.65261 1.65261 1.67096 1.67096 1.96627 Alpha virt. eigenvalues -- 1.96627 2.13779 2.23085 2.98784 3.55008 Alpha virt. eigenvalues -- 3.55008 3.67068 3.67068 4.03526 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -20.67855 -11.37490 -1.52809 -0.80808 -0.63987 1 1 O 1S 0.99725 -0.00061 -0.19958 -0.10511 0.00000 2 2S 0.01670 0.00117 0.41965 0.23709 0.00000 3 3S -0.00937 -0.00415 0.36121 0.41794 0.00000 4 4S -0.00248 -0.00066 -0.04055 0.11820 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.54827 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ -0.00180 -0.00063 -0.16105 0.49657 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.36688 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00278 0.00516 -0.00905 0.21607 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.03770 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00024 -0.00013 0.02254 -0.00954 0.00000 14 8D 0 0.00046 0.00046 0.02238 -0.02213 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.02743 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 -0.00061 -0.00269 -0.01679 0.00422 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.02290 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 C 1S 0.00017 0.99793 -0.10673 0.12158 0.00000 25 2S 0.00037 0.01951 0.22796 -0.29645 0.00000 26 3S 0.00562 -0.00188 0.10052 -0.24671 0.00000 27 4S 0.00122 0.00057 0.01282 -0.03232 0.00000 28 5PX 0.00000 0.00000 0.00000 0.00000 0.29123 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 5PZ 0.00022 0.00483 0.21893 -0.13488 0.00000 31 6PX 0.00000 0.00000 0.00000 0.00000 0.09725 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 6PZ 0.00390 -0.00011 0.00206 -0.01090 0.00000 34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00526 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 7PZ 0.00019 -0.00013 0.00139 -0.00629 0.00000 37 8D 0 -0.00062 0.00163 0.04545 -0.02440 0.00000 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.05613 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 9D 0 0.00146 -0.00090 -0.01675 -0.00021 0.00000 43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01039 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O V V V Eigenvalues -- -0.63987 -0.55499 0.07882 0.07882 0.08138 1 1 O 1S 0.00000 -0.01442 0.00000 0.00000 -0.02751 2 2S 0.00000 0.03780 0.00000 0.00000 0.03504 3 3S 0.00000 -0.02131 0.00000 0.00000 0.46043 4 4S 0.00000 -0.08958 0.00000 0.00000 3.42376 5 5PX 0.00000 0.00000 0.00000 -0.19065 0.00000 6 5PY 0.54827 0.00000 -0.19065 0.00000 0.00000 7 5PZ 0.00000 -0.25445 0.00000 0.00000 0.05413 8 6PX 0.00000 0.00000 0.00000 -0.17457 0.00000 9 6PY 0.36688 0.00000 -0.17457 0.00000 0.00000 10 6PZ 0.00000 -0.09934 0.00000 0.00000 -0.22633 11 7PX 0.00000 0.00000 0.00000 -0.59101 0.00000 12 7PY 0.03770 0.00000 -0.59101 0.00000 0.00000 13 7PZ 0.00000 0.00874 0.00000 0.00000 -0.73899 14 8D 0 0.00000 0.01540 0.00000 0.00000 0.00182 15 8D+1 0.00000 0.00000 0.00000 -0.00376 0.00000 16 8D-1 -0.02743 0.00000 -0.00376 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 -0.01761 0.00000 0.00000 0.04207 20 9D+1 0.00000 0.00000 0.00000 0.00231 0.00000 21 9D-1 -0.02290 0.00000 0.00231 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 C 1S 0.00000 0.13416 0.00000 0.00000 -0.01558 25 2S 0.00000 -0.28819 0.00000 0.00000 0.07219 26 3S 0.00000 -0.45450 0.00000 0.00000 -0.87882 27 4S 0.00000 -0.02189 0.00000 0.00000 -3.27102 28 5PX 0.00000 0.00000 0.00000 0.16496 0.00000 29 5PY 0.29123 0.00000 0.16496 0.00000 0.00000 30 5PZ 0.00000 0.46451 0.00000 0.00000 -0.09525 31 6PX 0.00000 0.00000 0.00000 0.16427 0.00000 32 6PY 0.09725 0.00000 0.16427 0.00000 0.00000 33 6PZ 0.00000 0.19252 0.00000 0.00000 -0.77192 34 7PX 0.00000 0.00000 0.00000 1.29885 0.00000 35 7PY -0.00526 0.00000 1.29885 0.00000 0.00000 36 7PZ 0.00000 0.01226 0.00000 0.00000 -1.21318 37 8D 0 0.00000 0.03866 0.00000 0.00000 -0.02025 38 8D+1 0.00000 0.00000 0.00000 -0.02647 0.00000 39 8D-1 0.05613 0.00000 -0.02647 0.00000 0.00000 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 9D 0 0.00000 -0.00461 0.00000 0.00000 -0.16289 43 9D+1 0.00000 0.00000 0.00000 0.05197 0.00000 44 9D-1 -0.01039 0.00000 0.05197 0.00000 0.00000 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.10561 0.17020 0.17020 0.22522 0.24791 1 1 O 1S 0.00768 0.00000 0.00000 0.00858 0.00000 2 2S -0.04487 0.00000 0.00000 -0.02614 0.00000 3 3S 0.13523 0.00000 0.00000 0.06552 0.00000 4 4S 0.31583 0.00000 0.00000 -0.35157 0.00000 5 5PX 0.00000 -0.22460 0.00000 0.00000 -0.23570 6 5PY 0.00000 0.00000 -0.22460 0.00000 0.00000 7 5PZ 0.02288 0.00000 0.00000 -0.06318 0.00000 8 6PX 0.00000 -0.30426 0.00000 0.00000 -0.23543 9 6PY 0.00000 0.00000 -0.30426 0.00000 0.00000 10 6PZ -0.07294 0.00000 0.00000 -0.06597 0.00000 11 7PX 0.00000 -0.42887 0.00000 0.00000 2.16188 12 7PY 0.00000 0.00000 -0.42887 0.00000 0.00000 13 7PZ -0.57788 0.00000 0.00000 2.05109 0.00000 14 8D 0 0.00059 0.00000 0.00000 0.02605 0.00000 15 8D+1 0.00000 -0.01926 0.00000 0.00000 0.02276 16 8D-1 0.00000 0.00000 -0.01926 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.02481 0.00000 0.00000 -0.08972 0.00000 20 9D+1 0.00000 0.02709 0.00000 0.00000 -0.11402 21 9D-1 0.00000 0.00000 0.02709 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 C 1S -0.04141 0.00000 0.00000 -0.04236 0.00000 25 2S 0.06485 0.00000 0.00000 0.04494 0.00000 26 3S 0.00570 0.00000 0.00000 1.28557 0.00000 27 4S -0.95261 0.00000 0.00000 -0.12102 0.00000 28 5PX 0.00000 0.44933 0.00000 0.00000 0.11018 29 5PY 0.00000 0.00000 0.44933 0.00000 0.00000 30 5PZ -0.08486 0.00000 0.00000 0.01258 0.00000 31 6PX 0.00000 0.88392 0.00000 0.00000 -0.22290 32 6PY 0.00000 0.00000 0.88392 0.00000 0.00000 33 6PZ -0.41003 0.00000 0.00000 -0.22448 0.00000 34 7PX 0.00000 -0.47096 0.00000 0.00000 -1.37373 35 7PY 0.00000 0.00000 -0.47096 0.00000 0.00000 36 7PZ 1.20672 0.00000 0.00000 -0.85003 0.00000 37 8D 0 -0.03859 0.00000 0.00000 0.01645 0.00000 38 8D+1 0.00000 0.01456 0.00000 0.00000 -0.01746 39 8D-1 0.00000 0.00000 0.01456 0.00000 0.00000 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 9D 0 0.02355 0.00000 0.00000 -0.18702 0.00000 43 9D+1 0.00000 -0.03778 0.00000 0.00000 -0.34029 44 9D-1 0.00000 0.00000 -0.03778 0.00000 0.00000 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.24791 0.33498 0.43383 0.43383 0.52235 1 1 O 1S 0.00000 0.05730 0.00000 0.00000 -0.02089 2 2S 0.00000 -0.20514 0.00000 0.00000 0.03677 3 3S 0.00000 0.27345 0.00000 0.00000 0.29325 4 4S 0.00000 6.80536 0.00000 0.00000 3.82713 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY -0.23570 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 -0.01789 0.00000 0.00000 -0.21637 8 6PX 0.00000 0.00000 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0.00000 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 6PY 0.00177 0.00000 0.00000 0.00000 0.00000 33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 7PY -0.00002 0.00000 0.00000 0.00000 0.00000 36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 8D-1 0.00080 0.00000 0.00000 0.00000 0.00000 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 44 9D-1 0.00001 0.00000 0.00000 0.00000 0.00000 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3S 0.55515 27 4S 0.02948 0.00338 28 5PX 0.00000 0.00000 0.16963 29 5PY 0.00000 0.00000 0.00000 0.16963 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.56383 31 6PX 0.00000 0.00000 0.03006 0.00000 0.00000 32 6PY 0.00000 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0.00000 0.00000 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 7PZ 0.00038 37 8D 0 0.00000 0.00832 38 8D+1 0.00000 0.00000 0.00630 39 8D-1 0.00000 0.00000 0.00000 0.00630 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 9D 0 0.00000 -0.00094 0.00000 0.00000 0.00000 43 9D+1 0.00000 0.00000 -0.00059 0.00000 0.00000 44 9D-1 0.00000 0.00000 0.00000 -0.00059 0.00000 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 8D-2 0.00000 42 9D 0 0.00000 0.00061 43 9D+1 0.00000 0.00000 0.00022 44 9D-1 0.00000 0.00000 0.00000 0.00022 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 46 9D-2 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 O 1S 1.99922 0.99961 0.99961 0.00000 2 2S 0.87507 0.43753 0.43753 0.00000 3 3S 0.90845 0.45422 0.45422 0.00000 4 4S 0.06288 0.03144 0.03144 0.00000 5 5PX 0.87787 0.43894 0.43894 0.00000 6 5PY 0.87787 0.43894 0.43894 0.00000 7 5PZ 1.01564 0.50782 0.50782 0.00000 8 6PX 0.60682 0.30341 0.30341 0.00000 9 6PY 0.60682 0.30341 0.30341 0.00000 10 6PZ 0.32523 0.16262 0.16262 0.00000 11 7PX 0.03305 0.01652 0.01652 0.00000 12 7PY 0.03305 0.01652 0.01652 0.00000 13 7PZ -0.00656 -0.00328 -0.00328 0.00000 14 8D 0 0.01078 0.00539 0.00539 0.00000 15 8D+1 0.00682 0.00341 0.00341 0.00000 16 8D-1 0.00682 0.00341 0.00341 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00349 0.00174 0.00174 0.00000 20 9D+1 0.01088 0.00544 0.00544 0.00000 21 9D-1 0.01088 0.00544 0.00544 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 24 2 C 1S 2.00020 1.00010 1.00010 0.00000 25 2S 0.84968 0.42484 0.42484 0.00000 26 3S 0.85367 0.42683 0.42683 0.00000 27 4S 0.03675 0.01838 0.01838 0.00000 28 5PX 0.31923 0.15962 0.15962 0.00000 29 5PY 0.31923 0.15962 0.15962 0.00000 30 5PZ 0.88036 0.44018 0.44018 0.00000 31 6PX 0.11369 0.05684 0.05684 0.00000 32 6PY 0.11369 0.05684 0.05684 0.00000 33 6PZ 0.15817 0.07909 0.07909 0.00000 34 7PX -0.00291 -0.00146 -0.00146 0.00000 35 7PY -0.00291 -0.00146 -0.00146 0.00000 36 7PZ 0.00059 0.00030 0.00030 0.00000 37 8D 0 0.03492 0.01746 0.01746 0.00000 38 8D+1 0.04258 0.02129 0.02129 0.00000 39 8D-1 0.04258 0.02129 0.02129 0.00000 40 8D+2 0.00000 0.00000 0.00000 0.00000 41 8D-2 0.00000 0.00000 0.00000 0.00000 42 9D 0 -0.00853 -0.00427 -0.00427 0.00000 43 9D+1 -0.00804 -0.00402 -0.00402 0.00000 44 9D-1 -0.00804 -0.00402 -0.00402 0.00000 45 9D+2 0.00000 0.00000 0.00000 0.00000 46 9D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 O 7.644218 0.620868 2 C 0.620868 5.114046 Atomic-Atomic Spin Densities. 1 2 1 O 0.000000 0.000000 2 C 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 O -0.265086 0.000000 2 C 0.265086 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 O -0.265086 0.000000 2 C 0.265086 0.000000 Electronic spatial extent (au): = 40.1104 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2725 Tot= 0.2725 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.2557 YY= -10.2557 ZZ= -12.3763 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7069 YY= 0.7069 ZZ= -1.4137 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 6.2964 XYY= 0.0000 XXY= 0.0000 XXZ= 1.0151 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.0151 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.1050 YYYY= -9.1050 ZZZZ= -37.6695 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.0350 XXZZ= -7.1232 YYZZ= -7.1232 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.246020865323D+01 E-N=-3.105383597607D+02 KE= 1.125577582418D+02 Symmetry A1 KE= 1.046505975204D+02 Symmetry A2 KE=-1.190131048775D-50 Symmetry B1 KE= 3.953580360696D+00 Symmetry B2 KE= 3.953580360696D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -20.678554 29.200397 2 O -11.374899 16.041993 3 O -1.528094 2.894328 4 O -0.808079 2.620190 5 O -0.639867 1.976790 6 O -0.639867 1.976790 7 O -0.554994 1.568390 8 V 0.078818 0.367927 9 V 0.078818 0.367927 10 V 0.081379 0.163976 11 V 0.105608 0.186210 12 V 0.170201 1.055345 13 V 0.170201 1.055345 14 V 0.225220 0.310880 15 V 0.247905 0.570071 16 V 0.247905 0.570071 17 V 0.334983 0.665499 18 V 0.433832 0.523111 19 V 0.433832 0.523111 20 V 0.522353 0.927223 21 V 0.602587 0.917596 22 V 0.602587 0.917596 23 V 0.697458 1.227001 24 V 0.746385 1.700165 25 V 0.746385 1.700165 26 V 0.939873 2.429817 27 V 1.054305 1.283080 28 V 1.054305 1.283080 29 V 1.057466 2.637401 30 V 1.206757 2.193456 31 V 1.206757 2.193456 32 V 1.426702 3.204926 33 V 1.652607 2.210850 34 V 1.652607 2.210850 35 V 1.670957 3.893285 36 V 1.670957 3.893285 37 V 1.966273 2.651868 38 V 1.966273 2.651868 39 V 2.137794 3.386328 40 V 2.230852 4.539761 41 V 2.987837 5.088842 42 V 3.550084 4.838402 43 V 3.550084 4.838402 44 V 3.670677 5.038443 45 V 3.670677 5.038443 46 V 4.035261 6.029181 Total kinetic energy from orbitals= 1.125577582418D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 O(17) 0.00000 0.00000 0.00000 0.00000 2 C(13) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- 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 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Apr 4 18:32:15 2019, MaxMem= 13421772800 cpu: 4.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\C1O1\LOOS\04-Apr-2019 \0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\O\C,1,1.1309114 \\Version=ES64L-G09RevD.01\State=1-SG\HF=-112.7544463\MP2=-113.0541957 \MP3=-113.052984\PUHF=-112.7544463\PMP2-0=-113.0541957\MP4SDQ=-113.063 2693\CCSD=-113.0611067\CCSD(T)=-113.0734815\RMSD=2.407e-09\PG=C*V [C*( C1O1)]\\@ THE ONLY DIFFERENCE BETWEEN ECCENTRICS AND JOGGERS IS THAT JOGGERS WEAR SWEATBANDS WHEN THEY RUN IN THE RAIN. Job cpu time: 0 days 0 hours 31 minutes 51.6 seconds. File lengths (MBytes): RWF= 88 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 4 18:32:15 2019.