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/41496/Gau-39868.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39869. 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 25-Mar-2019 ****************************************** ------------------------------------- #p ROCCSD(T) cc-pVDZ pop=full gfprint ------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,11=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 Mon Mar 25 23:50:39 2019, MaxMem= 0 cpu: 0.1 (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 Mon Mar 25 23:50:39 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 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 Mon Mar 25 23:50:39 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 4 primitive shells out of 44 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 P 3 bf 4 - 6 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 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.915905497096 0.2753000000D+00 0.1000000000D+01 Atom O1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.915905497096 0.1185000000D+01 0.1000000000D+01 Atom C2 Shell 7 S 7 bf 15 - 15 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 8 S 7 bf 16 - 16 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 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 -1.221207329462 0.1596000000D+00 0.1000000000D+01 Atom C2 Shell 10 P 3 bf 18 - 20 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 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 -1.221207329462 0.1517000000D+00 0.1000000000D+01 Atom C2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 -1.221207329462 0.5500000000D+00 0.1000000000D+01 There are 16 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 14 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 28 basis functions, 66 primitive gaussians, 30 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 Mon Mar 25 23:50:39 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= 28 RedAO= T EigKep= 4.42D-02 NBF= 14 2 6 6 NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 6 6 Leave Link 302 at Mon Mar 25 23:50:39 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 25 23:50:39 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.52D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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= -112.708630279263 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) The electronic state of the initial guess is 1-SG. Leave Link 401 at Mon Mar 25 23:50:39 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=941857. IVT= 21702 IEndB= 21702 NGot= 33554432 MDV= 33485505 LenX= 33485505 LenY= 33484164 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= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -112.722742541992 DIIS: error= 4.23D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -112.722742541992 IErMin= 1 ErrMin= 4.23D-02 ErrMax= 4.23D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D-02 BMatP= 5.26D-02 IDIUse=3 WtCom= 5.77D-01 WtEn= 4.23D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.731 Goal= None Shift= 0.000 GapD= 0.731 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=5.19D-03 MaxDP=5.81D-02 OVMax= 5.61D-02 Cycle 2 Pass 1 IDiag 1: E= -112.743500416827 Delta-E= -0.020757874835 Rises=F Damp=F DIIS: error= 1.26D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -112.743500416827 IErMin= 2 ErrMin= 1.26D-02 ErrMax= 1.26D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.51D-03 BMatP= 5.26D-02 IDIUse=3 WtCom= 8.74D-01 WtEn= 1.26D-01 Coeff-Com: 0.192D+00 0.808D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.168D+00 0.832D+00 Gap= 0.694 Goal= None Shift= 0.000 RMSDP=2.30D-03 MaxDP=2.46D-02 DE=-2.08D-02 OVMax= 3.46D-02 Cycle 3 Pass 1 IDiag 1: E= -112.747441207467 Delta-E= -0.003940790640 Rises=F Damp=F DIIS: error= 7.11D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -112.747441207467 IErMin= 3 ErrMin= 7.11D-03 ErrMax= 7.11D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-03 BMatP= 7.51D-03 IDIUse=3 WtCom= 9.29D-01 WtEn= 7.11D-02 Coeff-Com: -0.333D-01 0.334D+00 0.699D+00 Coeff-En: 0.000D+00 0.138D+00 0.862D+00 Coeff: -0.310D-01 0.320D+00 0.711D+00 Gap= 0.703 Goal= None Shift= 0.000 RMSDP=1.03D-03 MaxDP=1.25D-02 DE=-3.94D-03 OVMax= 1.15D-02 Cycle 4 Pass 1 IDiag 1: E= -112.749001847785 Delta-E= -0.001560640318 Rises=F Damp=F DIIS: error= 6.51D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -112.749001847785 IErMin= 4 ErrMin= 6.51D-04 ErrMax= 6.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-05 BMatP= 2.25D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.51D-03 Coeff-Com: -0.319D-02-0.160D-01 0.207D-01 0.999D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.317D-02-0.159D-01 0.205D-01 0.999D+00 Gap= 0.702 Goal= None Shift= 0.000 RMSDP=1.46D-04 MaxDP=1.66D-03 DE=-1.56D-03 OVMax= 1.80D-03 Cycle 5 Pass 1 IDiag 1: E= -112.749020596951 Delta-E= -0.000018749166 Rises=F Damp=F DIIS: error= 2.70D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -112.749020596951 IErMin= 5 ErrMin= 2.70D-04 ErrMax= 2.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-06 BMatP= 1.14D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.70D-03 Coeff-Com: 0.228D-02-0.171D-01-0.599D-01-0.106D+00 0.118D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.228D-02-0.171D-01-0.597D-01-0.106D+00 0.118D+01 Gap= 0.703 Goal= None Shift= 0.000 RMSDP=8.27D-05 MaxDP=1.37D-03 DE=-1.87D-05 OVMax= 6.93D-04 Cycle 6 Pass 1 IDiag 1: E= -112.749022553721 Delta-E= -0.000001956770 Rises=F Damp=F DIIS: error= 5.48D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -112.749022553721 IErMin= 6 ErrMin= 5.48D-05 ErrMax= 5.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-08 BMatP= 1.45D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.525D-03 0.559D-02 0.138D-01 0.170D-01-0.370D+00 0.133D+01 Coeff: -0.525D-03 0.559D-02 0.138D-01 0.170D-01-0.370D+00 0.133D+01 Gap= 0.703 Goal= None Shift= 0.000 RMSDP=1.37D-05 MaxDP=1.43D-04 DE=-1.96D-06 OVMax= 1.14D-04 Cycle 7 Pass 1 IDiag 1: E= -112.749022631264 Delta-E= -0.000000077543 Rises=F Damp=F DIIS: error= 9.53D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -112.749022631264 IErMin= 7 ErrMin= 9.53D-06 ErrMax= 9.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-09 BMatP= 5.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.624D-04-0.633D-03-0.176D-02 0.204D-03 0.481D-01-0.357D+00 Coeff-Com: 0.131D+01 Coeff: 0.624D-04-0.633D-03-0.176D-02 0.204D-03 0.481D-01-0.357D+00 Coeff: 0.131D+01 Gap= 0.703 Goal= None Shift= 0.000 RMSDP=2.03D-06 MaxDP=2.82D-05 DE=-7.75D-08 OVMax= 1.91D-05 Cycle 8 Pass 1 IDiag 1: E= -112.749022634014 Delta-E= -0.000000002749 Rises=F Damp=F DIIS: error= 7.96D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -112.749022634014 IErMin= 8 ErrMin= 7.96D-07 ErrMax= 7.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-11 BMatP= 2.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.312D-05 0.148D-04 0.563D-04-0.107D-03-0.331D-02 0.539D-01 Coeff-Com: -0.290D+00 0.124D+01 Coeff: -0.312D-05 0.148D-04 0.563D-04-0.107D-03-0.331D-02 0.539D-01 Coeff: -0.290D+00 0.124D+01 Gap= 0.703 Goal= None Shift= 0.000 RMSDP=2.56D-07 MaxDP=2.87D-06 DE=-2.75D-09 OVMax= 1.57D-06 Cycle 9 Pass 1 IDiag 1: E= -112.749022634032 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 3.58D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -112.749022634032 IErMin= 9 ErrMin= 3.58D-08 ErrMax= 3.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-14 BMatP= 1.35D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.253D-06 0.455D-05 0.136D-04 0.613D-05-0.477D-04-0.349D-02 Coeff-Com: 0.244D-01-0.145D+00 0.112D+01 Coeff: -0.253D-06 0.455D-05 0.136D-04 0.613D-05-0.477D-04-0.349D-02 Coeff: 0.244D-01-0.145D+00 0.112D+01 Gap= 0.703 Goal= None Shift= 0.000 RMSDP=9.34D-09 MaxDP=6.94D-08 DE=-1.81D-11 OVMax= 5.83D-08 SCF Done: E(ROHF) = -112.749022634 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0015 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 1.125826468504D+02 PE=-3.106497967340D+02 EE= 6.285791859637D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Mar 25 23:50:40 2019, MaxMem= 33554432 cpu: 0.1 (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= 1.52D-01 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 1.30D-04 Largest core mixing into a valence orbital is 3.63D-05 Largest valence mixing into a core orbital is 1.30D-04 Largest core mixing into a valence orbital is 3.63D-05 Range of M.O.s used for correlation: 3 28 NBasis= 28 NAE= 7 NBE= 7 NFC= 2 NFV= 0 NROrb= 26 NOA= 5 NOB= 5 NVA= 21 NVB= 21 Singles contribution to E2= -0.2846911710D-15 Leave Link 801 at Mon Mar 25 23:50:40 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= 5 LenV= 33371946 LASXX= 9480 LTotXX= 9480 LenRXX= 9480 LTotAB= 11427 MaxLAS= 60450 LenRXY= 60450 NonZer= 65910 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 790826 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 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= 33371946 LASXX= 9480 LTotXX= 9480 LenRXX= 60450 LTotAB= 7431 MaxLAS= 60450 LenRXY= 7431 NonZer= 65910 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 788777 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 5. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1202204194D-01 E2= -0.3803256771D-01 alpha-beta T2 = 0.6839319828D-01 E2= -0.2111500729D+00 beta-beta T2 = 0.1202204194D-01 E2= -0.3803256771D-01 ANorm= 0.1045197246D+01 E2 = -0.2872152083D+00 EUMP2 = -0.11303623784234D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.11274902263D+03 E(PMP2)= -0.11303623784D+03 Leave Link 804 at Mon Mar 25 23:50:40 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. 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=905695. 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= 406 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)= 0.32927607D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 5.1407311D-02 conv= 1.00D-05. RLE energy= -0.2828969130 E3= 0.10914514D-02 EROMP3= -0.11303514639D+03 E4(SDQ)= -0.10719182D-01 ROMP4(SDQ)= -0.11304586557D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.28283100 E(Corr)= -113.03185363 NORM(A)= 0.10434834D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 3.4421127D-01 conv= 1.00D-05. RLE energy= -0.2826476884 DE(Corr)= -0.28092206 E(CORR)= -113.02994470 Delta= 1.91D-03 NORM(A)= 0.10433674D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 2.8912691D-01 conv= 1.00D-05. RLE energy= -0.2874332183 DE(Corr)= -0.28292979 E(CORR)= -113.03195243 Delta=-2.01D-03 NORM(A)= 0.10460350D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 2.0073556D-01 conv= 1.00D-05. RLE energy= -0.3001622357 DE(Corr)= -0.28645066 E(CORR)= -113.03547329 Delta=-3.52D-03 NORM(A)= 0.10641291D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.7570318D-01 conv= 1.00D-05. RLE energy= -0.2943509472 DE(Corr)= -0.30189102 E(CORR)= -113.05091366 Delta=-1.54D-02 NORM(A)= 0.10536706D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.9092152D-02 conv= 1.00D-05. RLE energy= -0.2948173675 DE(Corr)= -0.29402193 E(CORR)= -113.04304457 Delta= 7.87D-03 NORM(A)= 0.10545960D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 8.5671338D-04 conv= 1.00D-05. RLE energy= -0.2948171424 DE(Corr)= -0.29482049 E(CORR)= -113.04384312 Delta=-7.99D-04 NORM(A)= 0.10546057D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 2.1078116D-04 conv= 1.00D-05. RLE energy= -0.2948190769 DE(Corr)= -0.29482099 E(CORR)= -113.04384362 Delta=-5.03D-07 NORM(A)= 0.10546055D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 4.8405592D-05 conv= 1.00D-05. RLE energy= -0.2948184476 DE(Corr)= -0.29481814 E(CORR)= -113.04384078 Delta= 2.85D-06 NORM(A)= 0.10546059D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.3457830D-05 conv= 1.00D-05. RLE energy= -0.2948184108 DE(Corr)= -0.29481847 E(CORR)= -113.04384110 Delta=-3.26D-07 NORM(A)= 0.10546059D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 3.0666794D-06 conv= 1.00D-05. RLE energy= -0.2948184007 DE(Corr)= -0.29481836 E(CORR)= -113.04384100 Delta= 1.05D-07 NORM(A)= 0.10546060D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 7.5014650D-07 conv= 1.00D-05. RLE energy= -0.2948184041 DE(Corr)= -0.29481840 E(CORR)= -113.04384104 Delta=-4.13D-08 NORM(A)= 0.10546060D+01 CI/CC converged in 12 iterations to DelEn=-4.13D-08 Conv= 1.00D-07 ErrA1= 7.50D-07 Conv= 1.00D-05 Largest amplitude= 7.71D-02 Time for triples= 2.74 seconds. T4(CCSD)= -0.12265310D-01 T5(CCSD)= 0.15436341D-02 CCSD(T)= -0.11305456271D+03 Discarding MO integrals. Leave Link 913 at Mon Mar 25 23:50:53 2019, MaxMem= 33554432 cpu: 5.6 (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) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -20.66940 -11.36773 -1.52105 -0.80186 -0.63324 Alpha occ. eigenvalues -- -0.63324 -0.54914 Alpha virt. eigenvalues -- 0.15352 0.15352 0.38238 0.67211 0.67211 Alpha virt. eigenvalues -- 0.72623 1.01503 1.06096 1.22488 1.22488 Alpha virt. eigenvalues -- 1.34418 1.34418 1.55616 1.55616 1.93891 Alpha virt. eigenvalues -- 2.33747 2.93673 2.93673 3.42367 3.42367 Alpha virt. eigenvalues -- 3.86797 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -20.66940 -11.36773 -1.52105 -0.80186 -0.63324 1 1 O 1S 0.99716 -0.00067 -0.19951 -0.10509 0.00000 2 2S 0.01574 0.00066 0.41963 0.23926 0.00000 3 3S -0.00492 -0.00395 0.34879 0.38545 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.54803 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PZ -0.00176 -0.00031 -0.15950 0.49529 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.35525 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 5PZ 0.00127 0.00252 -0.02775 0.26130 0.00000 10 6D 0 0.00040 0.00005 0.02052 -0.02371 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.03059 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.00010 0.99745 -0.10908 0.12150 0.00000 16 2S -0.00003 0.01590 0.21499 -0.29880 0.00000 17 3S 0.00187 -0.00062 0.07504 -0.14110 0.00000 18 4PX 0.00000 0.00000 0.00000 0.00000 0.29485 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 4PZ -0.00027 0.00382 0.21182 -0.12680 0.00000 21 5PX 0.00000 0.00000 0.00000 0.00000 0.13311 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 5PZ 0.00117 0.00095 0.01134 0.04207 0.00000 24 6D 0 -0.00057 0.00191 0.04450 -0.01776 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.06339 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O V V V Eigenvalues -- -0.63324 -0.54914 0.15352 0.15352 0.38238 1 1 O 1S 0.00000 0.01446 0.00000 0.00000 -0.09810 2 2S 0.00000 -0.03270 0.00000 0.00000 0.08045 3 3S 0.00000 -0.00780 0.00000 0.00000 1.85996 4 4PX 0.00000 0.00000 0.00000 -0.34776 0.00000 5 4PY 0.54803 0.00000 -0.34776 0.00000 0.00000 6 4PZ 0.00000 0.25475 0.00000 0.00000 -0.06988 7 5PX 0.00000 0.00000 0.00000 -0.50072 0.00000 8 5PY 0.35525 0.00000 -0.50072 0.00000 0.00000 9 5PZ 0.00000 0.15192 0.00000 0.00000 -0.58307 10 6D 0 0.00000 -0.01501 0.00000 0.00000 0.03596 11 6D+1 0.00000 0.00000 0.00000 -0.00904 0.00000 12 6D-1 -0.03059 0.00000 -0.00904 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.00000 -0.13321 0.00000 0.00000 0.03197 16 2S 0.00000 0.29142 0.00000 0.00000 0.07600 17 3S 0.00000 0.57898 0.00000 0.00000 -1.62872 18 4PX 0.00000 0.00000 0.00000 0.44296 0.00000 19 4PY 0.29485 0.00000 0.44296 0.00000 0.00000 20 4PZ 0.00000 -0.45273 0.00000 0.00000 -0.07766 21 5PX 0.00000 0.00000 0.00000 0.77134 0.00000 22 5PY 0.13311 0.00000 0.77134 0.00000 0.00000 23 5PZ 0.00000 -0.16289 0.00000 0.00000 -1.73428 24 6D 0 0.00000 -0.03417 0.00000 0.00000 -0.05670 25 6D+1 0.00000 0.00000 0.00000 -0.00897 0.00000 26 6D-1 0.06339 0.00000 -0.00897 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.67211 0.67211 0.72623 1.01503 1.06096 1 1 O 1S 0.00000 0.00000 0.02123 0.07876 0.01178 2 2S 0.00000 0.00000 -0.05712 -0.24234 -0.02721 3 3S 0.00000 0.00000 -0.39257 -0.20211 -0.96066 4 4PX 0.00000 -0.00563 0.00000 0.00000 0.00000 5 4PY -0.00563 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 -0.09321 0.06871 -0.72028 7 5PX 0.00000 0.01355 0.00000 0.00000 0.00000 8 5PY 0.01355 0.00000 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.34509 1.06695 1.24807 10 6D 0 0.00000 0.00000 -0.00713 0.11688 -0.05426 11 6D+1 0.00000 -0.05052 0.00000 0.00000 0.00000 12 6D-1 -0.05052 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.00000 0.00000 0.05099 -0.00821 0.07114 16 2S 0.00000 0.00000 -1.22603 1.17320 0.27550 17 3S 0.00000 0.00000 1.62585 -0.25018 0.76306 18 4PX 0.00000 1.03636 0.00000 0.00000 0.00000 19 4PY 1.03636 0.00000 0.00000 0.00000 0.00000 20 4PZ 0.00000 0.00000 0.63388 0.89830 -0.11810 21 5PX 0.00000 -1.01733 0.00000 0.00000 0.00000 22 5PY -1.01733 0.00000 0.00000 0.00000 0.00000 23 5PZ 0.00000 0.00000 -0.33339 -0.36260 0.57251 24 6D 0 0.00000 0.00000 0.01946 -0.20503 0.54139 25 6D+1 0.00000 0.03346 0.00000 0.00000 0.00000 26 6D-1 0.03346 0.00000 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 1.22488 1.22488 1.34418 1.34418 1.55616 1 1 O 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 4PX -0.90418 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 -0.90418 0.00000 0.00000 -0.38700 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 1.37680 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 1.37680 0.00000 0.00000 -0.24571 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 11 6D+1 0.03183 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.03183 0.00000 0.00000 -0.09961 13 6D+2 0.00000 0.00000 0.09281 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.09281 0.00000 15 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 2S 0.00000 0.00000 0.00000 0.00000 0.00000 17 3S 0.00000 0.00000 0.00000 0.00000 0.00000 18 4PX 0.07126 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 0.07126 0.00000 0.00000 -0.06417 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5PX -0.58116 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 -0.58116 0.00000 0.00000 0.24061 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 6D+1 -0.28847 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 -0.28847 0.00000 0.00000 1.04564 27 6D+2 0.00000 0.00000 0.98279 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.98279 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 1.55616 1.93891 2.33747 2.93673 2.93673 1 1 O 1S 0.00000 -0.00684 -0.00713 0.00000 0.00000 2 2S 0.00000 -1.53035 1.29663 0.00000 0.00000 3 3S 0.00000 3.97409 -0.54018 0.00000 0.00000 4 4PX -0.38700 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00000 -0.41888 -0.83058 0.00000 0.00000 7 5PX -0.24571 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 5PZ 0.00000 -0.89298 0.49100 0.00000 0.00000 10 6D 0 0.00000 -0.13368 0.03537 0.00000 0.00000 11 6D+1 -0.09961 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 1.00565 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 1.00565 15 2 C 1S 0.00000 -0.01193 0.08739 0.00000 0.00000 16 2S 0.00000 -0.31237 -0.03608 0.00000 0.00000 17 3S 0.00000 -1.99180 -0.00659 0.00000 0.00000 18 4PX -0.06417 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 4PZ 0.00000 -0.55414 -0.42162 0.00000 0.00000 21 5PX 0.24061 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 5PZ 0.00000 -1.37660 -0.11490 0.00000 0.00000 24 6D 0 0.00000 -0.67652 -1.13525 0.00000 0.00000 25 6D+1 1.04564 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 -0.23251 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 -0.23251 26 27 28 V V V Eigenvalues -- 3.42367 3.42367 3.86797 1 1 O 1S 0.00000 0.00000 -0.04598 2 2S 0.00000 0.00000 -0.48013 3 3S 0.00000 0.00000 2.17237 4 4PX 0.00000 -0.02149 0.00000 5 4PY -0.02149 0.00000 0.00000 6 4PZ 0.00000 0.00000 -0.27188 7 5PX 0.00000 -0.46333 0.00000 8 5PY -0.46333 0.00000 0.00000 9 5PZ 0.00000 0.00000 -1.15230 10 6D 0 0.00000 0.00000 1.22566 11 6D+1 0.00000 1.12993 0.00000 12 6D-1 1.12993 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 15 2 C 1S 0.00000 0.00000 -0.05315 16 2S 0.00000 0.00000 -1.14188 17 3S 0.00000 0.00000 -0.83039 18 4PX 0.00000 0.29786 0.00000 19 4PY 0.29786 0.00000 0.00000 20 4PZ 0.00000 0.00000 -1.08313 21 5PX 0.00000 0.21367 0.00000 22 5PY 0.21367 0.00000 0.00000 23 5PZ 0.00000 0.00000 -0.45350 24 6D 0 0.00000 0.00000 -0.40744 25 6D+1 0.00000 0.66091 0.00000 26 6D-1 0.66091 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 Alpha Density Matrix: 1 2 3 4 5 1 1 O 1S 1.04539 2 2S -0.09364 0.23465 3 3S -0.11511 0.23876 0.27032 4 4PX 0.00000 0.00000 0.00000 0.30034 5 4PY 0.00000 0.00000 0.00000 0.00000 0.30034 6 4PZ -0.01830 0.04321 0.13330 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.19469 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.19469 9 5PZ -0.01846 0.04593 0.08984 0.00000 0.00000 10 6D 0 -0.00143 0.00344 -0.00187 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 -0.01676 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01676 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.00651 -0.01169 0.00588 0.00000 0.00000 16 2S -0.00732 0.00920 -0.04252 0.00000 0.00000 17 3S 0.01009 -0.02118 -0.03274 0.00000 0.00000 18 4PX 0.00000 0.00000 0.00000 0.16159 0.00000 19 4PY 0.00000 0.00000 0.00000 0.00000 0.16159 20 4PZ -0.03575 0.07335 0.02852 0.00000 0.00000 21 5PX 0.00000 0.00000 0.00000 0.07295 0.00000 22 5PY 0.00000 0.00000 0.00000 0.00000 0.07295 23 5PZ -0.00787 0.02017 0.02143 0.00000 0.00000 24 6D 0 -0.00808 0.01553 0.00894 0.00000 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.03474 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.03474 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 4PZ 0.33565 7 5PX 0.00000 0.12621 8 5PY 0.00000 0.00000 0.12621 9 5PZ 0.17254 0.00000 0.00000 0.09213 10 6D 0 -0.01884 0.00000 0.00000 -0.00904 0.00121 11 6D+1 0.00000 -0.01087 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 -0.01087 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.04333 0.00000 0.00000 0.01705 -0.00307 16 2S -0.10805 0.00000 0.00000 -0.03973 0.00712 17 3S 0.06564 0.00000 0.00000 0.04901 -0.00381 18 4PX 0.00000 0.10475 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 0.10475 0.00000 0.00000 20 4PZ -0.21192 0.00000 0.00000 -0.10778 0.01415 21 5PX 0.00000 0.04729 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 0.04729 0.00000 0.00000 23 5PZ -0.02247 0.00000 0.00000 -0.01407 0.00168 24 6D 0 -0.02460 0.00000 0.00000 -0.01106 0.00185 25 6D+1 0.00000 0.02252 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.02252 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 6D+1 0.00094 12 6D-1 0.00000 0.00094 13 6D+2 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.03932 16 2S 0.00000 0.00000 0.00000 0.00000 -0.08271 17 3S 0.00000 0.00000 0.00000 0.00000 -0.10308 18 4PX -0.00902 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 -0.00902 0.00000 0.00000 0.00000 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.02561 21 5PX -0.00407 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 -0.00407 0.00000 0.00000 0.00000 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.02652 24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00056 25 6D+1 -0.00194 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 -0.00194 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2S 0.22068 17 3S 0.22701 0.36077 18 4PX 0.00000 0.00000 0.08694 19 4PY 0.00000 0.00000 0.00000 0.08694 20 4PZ -0.04845 -0.22834 0.00000 0.00000 0.26592 21 5PX 0.00000 0.00000 0.03925 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.03925 0.00000 23 5PZ -0.05759 -0.09939 0.00000 0.00000 0.07082 24 6D 0 0.00495 -0.01394 0.00000 0.00000 0.02716 25 6D+1 0.00000 0.00000 0.01869 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.01869 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 5PX 0.01772 22 5PY 0.00000 0.01772 23 5PZ 0.00000 0.00000 0.02843 24 6D 0 0.00000 0.00000 0.00533 0.00347 25 6D+1 0.00844 0.00000 0.00000 0.00000 0.00402 26 6D-1 0.00000 0.00844 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 26 6D-1 0.00402 27 6D+2 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 Beta Density Matrix: 1 2 3 4 5 1 1 O 1S 1.04539 2 2S -0.09364 0.23465 3 3S -0.11511 0.23876 0.27032 4 4PX 0.00000 0.00000 0.00000 0.30034 5 4PY 0.00000 0.00000 0.00000 0.00000 0.30034 6 4PZ -0.01830 0.04321 0.13330 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.19469 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.19469 9 5PZ -0.01846 0.04593 0.08984 0.00000 0.00000 10 6D 0 -0.00143 0.00344 -0.00187 0.00000 0.00000 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0.00000 0.00000 -0.00904 0.00121 11 6D+1 0.00000 -0.01087 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 -0.01087 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.04333 0.00000 0.00000 0.01705 -0.00307 16 2S -0.10805 0.00000 0.00000 -0.03973 0.00712 17 3S 0.06564 0.00000 0.00000 0.04901 -0.00381 18 4PX 0.00000 0.10475 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 0.10475 0.00000 0.00000 20 4PZ -0.21192 0.00000 0.00000 -0.10778 0.01415 21 5PX 0.00000 0.04729 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 0.04729 0.00000 0.00000 23 5PZ -0.02247 0.00000 0.00000 -0.01407 0.00168 24 6D 0 -0.02460 0.00000 0.00000 -0.01106 0.00185 25 6D+1 0.00000 0.02252 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.02252 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 6D+1 0.00094 12 6D-1 0.00000 0.00094 13 6D+2 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.03932 16 2S 0.00000 0.00000 0.00000 0.00000 -0.08271 17 3S 0.00000 0.00000 0.00000 0.00000 -0.10308 18 4PX -0.00902 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 -0.00902 0.00000 0.00000 0.00000 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.02561 21 5PX -0.00407 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 -0.00407 0.00000 0.00000 0.00000 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.02652 24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00056 25 6D+1 -0.00194 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 -0.00194 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2S 0.22068 17 3S 0.22701 0.36077 18 4PX 0.00000 0.00000 0.08694 19 4PY 0.00000 0.00000 0.00000 0.08694 20 4PZ -0.04845 -0.22834 0.00000 0.00000 0.26592 21 5PX 0.00000 0.00000 0.03925 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.03925 0.00000 23 5PZ -0.05759 -0.09939 0.00000 0.00000 0.07082 24 6D 0 0.00495 -0.01394 0.00000 0.00000 0.02716 25 6D+1 0.00000 0.00000 0.01869 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.01869 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 5PX 0.01772 22 5PY 0.00000 0.01772 23 5PZ 0.00000 0.00000 0.02843 24 6D 0 0.00000 0.00000 0.00533 0.00347 25 6D+1 0.00844 0.00000 0.00000 0.00000 0.00402 26 6D-1 0.00000 0.00844 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 26 6D-1 0.00402 27 6D+2 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.09077 2 2S -0.04217 0.46930 3 3S -0.04232 0.37830 0.54065 4 4PX 0.00000 0.00000 0.00000 0.60068 5 4PY 0.00000 0.00000 0.00000 0.00000 0.60068 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.19519 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.19519 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.00000 -0.00033 0.00089 0.00000 0.00000 16 2S -0.00046 0.00398 -0.03486 0.00000 0.00000 17 3S 0.00115 -0.01333 -0.03769 0.00000 0.00000 18 4PX 0.00000 0.00000 0.00000 0.03743 0.00000 19 4PY 0.00000 0.00000 0.00000 0.00000 0.03743 20 4PZ -0.00431 0.04809 0.02127 0.00000 0.00000 21 5PX 0.00000 0.00000 0.00000 0.02363 0.00000 22 5PY 0.00000 0.00000 0.00000 0.00000 0.02363 23 5PZ -0.00147 0.01825 0.02744 0.00000 0.00000 24 6D 0 -0.00215 0.01400 0.00501 0.00000 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.02078 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.02078 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 4PZ 0.67130 7 5PX 0.00000 0.25241 8 5PY 0.00000 0.00000 0.25241 9 5PZ 0.17298 0.00000 0.00000 0.18427 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00242 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S -0.00269 0.00000 0.00000 -0.00573 -0.00039 16 2S 0.05073 0.00000 0.00000 0.04802 0.00279 17 3S -0.01852 0.00000 0.00000 -0.04813 -0.00037 18 4PX 0.00000 0.06752 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 0.06752 0.00000 0.00000 20 4PZ 0.12900 0.00000 0.00000 0.05096 0.00617 21 5PX 0.00000 0.05423 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 0.05423 0.00000 0.00000 23 5PZ 0.00162 0.00000 0.00000 -0.00172 -0.00014 24 6D 0 0.01218 0.00000 0.00000 -0.00164 0.00018 25 6D+1 0.00000 0.01779 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.01779 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 6D+1 0.00187 12 6D-1 0.00000 0.00187 13 6D+2 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.00000 0.00000 0.00000 0.00000 2.07864 16 2S 0.00000 0.00000 0.00000 0.00000 -0.03410 17 3S 0.00000 0.00000 0.00000 0.00000 -0.03703 18 4PX 0.00356 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00356 0.00000 0.00000 0.00000 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5PX 0.00075 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00075 0.00000 0.00000 0.00000 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 6D+1 0.00132 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00132 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2S 0.44137 17 3S 0.36341 0.72154 18 4PX 0.00000 0.00000 0.17387 19 4PY 0.00000 0.00000 0.00000 0.17387 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.53185 21 5PX 0.00000 0.00000 0.04166 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.04166 0.00000 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.07517 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 5PX 0.03543 22 5PY 0.00000 0.03543 23 5PZ 0.00000 0.00000 0.05687 24 6D 0 0.00000 0.00000 0.00000 0.00694 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00804 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 26 6D-1 0.00804 27 6D+2 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 O 1S 1.99904 0.99952 0.99952 0.00000 2 2S 0.87608 0.43804 0.43804 0.00000 3 3S 0.85870 0.42935 0.42935 0.00000 4 4PX 0.87771 0.43885 0.43885 0.00000 5 4PY 0.87771 0.43885 0.43885 0.00000 6 4PZ 1.01660 0.50830 0.50830 0.00000 7 5PX 0.58714 0.29357 0.29357 0.00000 8 5PY 0.58714 0.29357 0.29357 0.00000 9 5PZ 0.39901 0.19951 0.19951 0.00000 10 6D 0 0.01066 0.00533 0.00533 0.00000 11 6D+1 0.00749 0.00375 0.00375 0.00000 12 6D-1 0.00749 0.00375 0.00375 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 1.99926 0.99963 0.99963 0.00000 16 2S 0.84088 0.42044 0.42044 0.00000 17 3S 0.93104 0.46552 0.46552 0.00000 18 4PX 0.32404 0.16202 0.16202 0.00000 19 4PY 0.32404 0.16202 0.16202 0.00000 20 4PZ 0.85819 0.42909 0.42909 0.00000 21 5PX 0.15570 0.07785 0.07785 0.00000 22 5PY 0.15570 0.07785 0.07785 0.00000 23 5PZ 0.17603 0.08801 0.08801 0.00000 24 6D 0 0.03452 0.01726 0.01726 0.00000 25 6D+1 0.04792 0.02396 0.02396 0.00000 26 6D-1 0.04792 0.02396 0.02396 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 O 7.382959 0.721804 2 C 0.721804 5.173433 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 -0.104763 0.000000 2 C 0.104763 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 -0.104763 0.000000 2 C 0.104763 0.000000 Electronic spatial extent (au): = 39.6029 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2468 Tot= 0.2468 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.0368 YY= -10.0368 ZZ= -12.1315 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6982 YY= 0.6982 ZZ= -1.3965 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 6.0208 XYY= 0.0000 XXY= 0.0000 XXZ= 1.0428 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.0428 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.2370 YYYY= -8.2370 ZZZZ= -35.4996 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.7457 XXZZ= -6.6683 YYZZ= -6.6683 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.246020865323D+01 E-N=-3.106497971737D+02 KE= 1.125826468504D+02 Symmetry A1 KE= 1.046651686372D+02 Symmetry A2 KE= 7.368383006643D-52 Symmetry B1 KE= 3.958739106582D+00 Symmetry B2 KE= 3.958739106582D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -20.669398 29.201325 2 O -11.367730 16.039686 3 O -1.521051 2.892168 4 O -0.801856 2.626312 5 O -0.633242 1.979370 6 O -0.633242 1.979370 7 O -0.549137 1.573093 8 V 0.153518 1.442121 9 V 0.153518 1.442121 10 V 0.382385 0.933970 11 V 0.672114 2.064134 12 V 0.672114 2.064134 13 V 0.726230 1.999134 14 V 1.015028 2.981267 15 V 1.060964 2.981921 16 V 1.224881 3.394021 17 V 1.224881 3.394021 18 V 1.344177 1.929236 19 V 1.344177 1.929236 20 V 1.556158 2.580021 21 V 1.556158 2.580021 22 V 1.938907 3.890662 23 V 2.337469 5.129061 24 V 2.936731 4.210893 25 V 2.936731 4.210893 26 V 3.423668 4.790222 27 V 3.423668 4.790222 28 V 3.867967 5.843700 Total kinetic energy from orbitals= 1.125826468504D+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 Mon Mar 25 23:50:53 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1O1\LOOS\25-Mar-2019\0\ \#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\O\C,1,1.1309114\\Versi on=ES64L-G09RevD.01\State=1-SG\HF=-112.7490226\MP2=-113.0362378\MP3=-1 13.0351464\PUHF=-112.7490226\PMP2-0=-113.0362378\MP4SDQ=-113.0458656\C CSD=-113.043841\CCSD(T)=-113.0545627\RMSD=9.336e-09\PG=C*V [C*(C1O1)]\ \@ GROWING OLD ISN'T SO BAD -- WHEN YOU CONSIDER THE ALTERNATIVE. -- MAURICE CHEVALIER Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 25 23:50:53 2019.