Entering Gaussian System, Link 0=g09 Input=CO2.inp Output=CO2.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39870.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39871. 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 23:50:54 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 R X 1 1. 2 90. O 1 R 3 90. 2 180. 0 Variables: R 1.16288 NAtoms= 3 NQM= 3 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 3 IAtWgt= 12 16 16 AtmWgt= 12.0000000 15.9949146 15.9949146 NucSpn= 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 AtZNuc= 6.0000000 8.0000000 8.0000000 Leave Link 101 at Mon Mar 25 23:50:54 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 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.162879 3 8 0 0.000000 0.000000 -1.162879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 O 1.162879 0.000000 3 O 1.162879 2.325759 0.000000 Stoichiometry CO2 Framework group D*H[O(C),C*(O.O)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.162879 3 8 0 0.000000 0.000000 -1.162879 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 11.6825023 11.6825023 Leave Link 202 at Mon Mar 25 23:50:54 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: 6 primitive shells out of 66 were deleted. AO basis set (Overlap normalization): Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 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 C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 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 C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 0.1596000000D+00 0.1000000000D+01 Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.000000000000 0.9439000000D+01 0.5697925159D-01 0.2002000000D+01 0.3132072115D+00 0.5456000000D+00 0.7603767417D+00 Atom C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 0.1517000000D+00 0.1000000000D+01 Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.000000000000 0.5500000000D+00 0.1000000000D+01 Atom O2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 2.197523704958 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 O2 Shell 8 S 7 bf 16 - 16 0.000000000000 0.000000000000 2.197523704958 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 O2 Shell 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 2.197523704958 0.3023000000D+00 0.1000000000D+01 Atom O2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 2.197523704958 0.1770000000D+02 0.6267916628D-01 0.3854000000D+01 0.3335365659D+00 0.1046000000D+01 0.7412396416D+00 Atom O2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 2.197523704958 0.2753000000D+00 0.1000000000D+01 Atom O2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 2.197523704958 0.1185000000D+01 0.1000000000D+01 Atom O3 Shell 13 S 7 bf 29 - 29 0.000000000000 0.000000000000 -2.197523704958 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 O3 Shell 14 S 7 bf 30 - 30 0.000000000000 0.000000000000 -2.197523704958 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 O3 Shell 15 S 1 bf 31 - 31 0.000000000000 0.000000000000 -2.197523704958 0.3023000000D+00 0.1000000000D+01 Atom O3 Shell 16 P 3 bf 32 - 34 0.000000000000 0.000000000000 -2.197523704958 0.1770000000D+02 0.6267916628D-01 0.3854000000D+01 0.3335365659D+00 0.1046000000D+01 0.7412396416D+00 Atom O3 Shell 17 P 1 bf 35 - 37 0.000000000000 0.000000000000 -2.197523704958 0.2753000000D+00 0.1000000000D+01 Atom O3 Shell 18 D 1 bf 38 - 42 0.000000000000 0.000000000000 -2.197523704958 0.1185000000D+01 0.1000000000D+01 There are 14 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 5 symmetry adapted cartesian basis functions of B2U symmetry. There are 5 symmetry adapted cartesian basis functions of B3U symmetry. There are 12 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 9 symmetry adapted basis functions of B1U symmetry. There are 5 symmetry adapted basis functions of B2U symmetry. There are 5 symmetry adapted basis functions of B3U symmetry. 42 basis functions, 99 primitive gaussians, 45 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 58.2473807728 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= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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 23:50:54 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. One-electron integral symmetry used in STVInt NBasis= 42 RedAO= T EigKep= 2.92D-02 NBF= 12 2 4 4 1 9 5 5 NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 12 2 4 4 1 9 5 5 Leave Link 302 at Mon Mar 25 23:50:54 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 23:50:54 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= -187.661852569374 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (PIG) (PIG) (SGG) (SGU) (DLTU) (DLTU) (DLTG) (DLTG) (PIU) (PIU) (SGG) (SGG) (PIG) (PIG) (SGU) The electronic state of the initial guess is 1-SGG. Leave Link 401 at Mon Mar 25 23:50:54 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=1285294. IVT= 25427 IEndB= 25427 NGot= 33554432 MDV= 33412438 LenX= 33412438 LenY= 33409972 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= 903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -187.578897116791 DIIS: error= 4.93D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -187.578897116791 IErMin= 1 ErrMin= 4.93D-02 ErrMax= 4.93D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-01 BMatP= 1.40D-01 IDIUse=3 WtCom= 5.07D-01 WtEn= 4.93D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.711 Goal= None Shift= 0.000 GapD= 0.711 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=5.88D-03 MaxDP=7.46D-02 OVMax= 7.22D-02 Cycle 2 Pass 1 IDiag 1: E= -187.628256918709 Delta-E= -0.049359801918 Rises=F Damp=F DIIS: error= 2.54D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -187.628256918709 IErMin= 2 ErrMin= 2.54D-02 ErrMax= 2.54D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-02 BMatP= 1.40D-01 IDIUse=3 WtCom= 7.46D-01 WtEn= 2.54D-01 Coeff-Com: 0.281D+00 0.719D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.210D+00 0.790D+00 Gap= 0.762 Goal= None Shift= 0.000 RMSDP=2.90D-03 MaxDP=3.14D-02 DE=-4.94D-02 OVMax= 5.38D-02 Cycle 3 Pass 1 IDiag 1: E= -187.647564660944 Delta-E= -0.019307742235 Rises=F Damp=F DIIS: error= 9.43D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -187.647564660944 IErMin= 3 ErrMin= 9.43D-03 ErrMax= 9.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-03 BMatP= 3.11D-02 IDIUse=3 WtCom= 9.06D-01 WtEn= 9.43D-02 Coeff-Com: -0.364D-01 0.243D+00 0.793D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.329D-01 0.220D+00 0.813D+00 Gap= 0.749 Goal= None Shift= 0.000 RMSDP=8.57D-04 MaxDP=1.19D-02 DE=-1.93D-02 OVMax= 1.11D-02 Cycle 4 Pass 1 IDiag 1: E= -187.650507028115 Delta-E= -0.002942367170 Rises=F Damp=F DIIS: error= 1.32D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -187.650507028115 IErMin= 4 ErrMin= 1.32D-03 ErrMax= 1.32D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-05 BMatP= 4.56D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.32D-02 Coeff-Com: -0.401D-02-0.119D-01 0.233D-01 0.993D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.395D-02-0.118D-01 0.230D-01 0.993D+00 Gap= 0.751 Goal= None Shift= 0.000 RMSDP=1.23D-04 MaxDP=1.79D-03 DE=-2.94D-03 OVMax= 2.71D-03 Cycle 5 Pass 1 IDiag 1: E= -187.650548587593 Delta-E= -0.000041559479 Rises=F Damp=F DIIS: error= 4.24D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -187.650548587593 IErMin= 5 ErrMin= 4.24D-04 ErrMax= 4.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-06 BMatP= 2.64D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.24D-03 Coeff-Com: 0.301D-02-0.167D-01-0.806D-01-0.768D-01 0.117D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.300D-02-0.166D-01-0.803D-01-0.764D-01 0.117D+01 Gap= 0.751 Goal= None Shift= 0.000 RMSDP=5.90D-05 MaxDP=8.85D-04 DE=-4.16D-05 OVMax= 8.71D-04 Cycle 6 Pass 1 IDiag 1: E= -187.650553824990 Delta-E= -0.000005237397 Rises=F Damp=F DIIS: error= 5.35D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -187.650553824990 IErMin= 6 ErrMin= 5.35D-05 ErrMax= 5.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.71D-08 BMatP= 4.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.852D-03 0.647D-02 0.269D-01-0.458D-02-0.426D+00 0.140D+01 Coeff: -0.852D-03 0.647D-02 0.269D-01-0.458D-02-0.426D+00 0.140D+01 Gap= 0.751 Goal= None Shift= 0.000 RMSDP=1.16D-05 MaxDP=1.35D-04 DE=-5.24D-06 OVMax= 2.16D-04 Cycle 7 Pass 1 IDiag 1: E= -187.650554010062 Delta-E= -0.000000185072 Rises=F Damp=F DIIS: error= 7.75D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -187.650554010062 IErMin= 7 ErrMin= 7.75D-06 ErrMax= 7.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-09 BMatP= 8.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.145D-03-0.117D-02-0.486D-02 0.150D-02 0.829D-01-0.341D+00 Coeff-Com: 0.126D+01 Coeff: 0.145D-03-0.117D-02-0.486D-02 0.150D-02 0.829D-01-0.341D+00 Coeff: 0.126D+01 Gap= 0.751 Goal= None Shift= 0.000 RMSDP=1.18D-06 MaxDP=1.48D-05 DE=-1.85D-07 OVMax= 2.06D-05 Cycle 8 Pass 1 IDiag 1: E= -187.650554011870 Delta-E= -0.000000001808 Rises=F Damp=F DIIS: error= 6.73D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -187.650554011870 IErMin= 8 ErrMin= 6.73D-07 ErrMax= 6.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.66D-12 BMatP= 1.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.181D-04 0.144D-03 0.591D-03-0.327D-03-0.103D-01 0.463D-01 Coeff-Com: -0.236D+00 0.120D+01 Coeff: -0.181D-04 0.144D-03 0.591D-03-0.327D-03-0.103D-01 0.463D-01 Coeff: -0.236D+00 0.120D+01 Gap= 0.751 Goal= None Shift= 0.000 RMSDP=1.10D-07 MaxDP=1.20D-06 DE=-1.81D-09 OVMax= 1.67D-06 Cycle 9 Pass 1 IDiag 1: E= -187.650554011885 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 4.83D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -187.650554011885 IErMin= 9 ErrMin= 4.83D-08 ErrMax= 4.83D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.82D-14 BMatP= 9.66D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.654D-06-0.494D-05-0.209D-04 0.283D-04 0.327D-03-0.142D-02 Coeff-Com: 0.702D-02-0.917D-01 0.109D+01 Coeff: 0.654D-06-0.494D-05-0.209D-04 0.283D-04 0.327D-03-0.142D-02 Coeff: 0.702D-02-0.917D-01 0.109D+01 Gap= 0.751 Goal= None Shift= 0.000 RMSDP=7.14D-09 MaxDP=5.86D-08 DE=-1.52D-11 OVMax= 1.11D-07 SCF Done: E(ROHF) = -187.650554012 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0016 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 1.873416547598D+02 PE=-5.595463046136D+02 EE= 1.263067150691D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Mar 25 23:50:55 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 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 1.05D-04 Largest core mixing into a valence orbital is 4.83D-05 Largest valence mixing into a core orbital is 1.05D-04 Largest core mixing into a valence orbital is 4.83D-05 Range of M.O.s used for correlation: 4 42 NBasis= 42 NAE= 11 NBE= 11 NFC= 3 NFV= 0 NROrb= 39 NOA= 8 NOB= 8 NVA= 31 NVB= 31 Singles contribution to E2= -0.9581737836D-15 Leave Link 801 at Mon Mar 25 23:50:55 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 8 LenV= 33346265 LASXX= 25766 LTotXX= 25766 LenRXX= 55362 LTotAB= 29596 MaxLAS= 201864 LenRXY= 0 NonZer= 81128 LenScr= 720896 LnRSAI= 201864 LnScr1= 720896 LExtra= 0 Total= 1699018 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 8. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. ModeAB= 4 MOrb= 8 LenV= 33346265 LASXX= 25766 LTotXX= 25766 LenRXX= 44486 LTotAB= 18720 MaxLAS= 201864 LenRXY= 0 NonZer= 70252 LenScr= 720896 LnRSAI= 201864 LnScr1= 720896 LExtra= 0 Total= 1688142 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 8. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2039810921D-01 E2= -0.6773622251D-01 alpha-beta T2 = 0.1016403296D+00 E2= -0.3467309821D+00 beta-beta T2 = 0.2039810921D-01 E2= -0.6773622251D-01 ANorm= 0.1068848234D+01 E2 = -0.4822034272D+00 EUMP2 = -0.18813275743904D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.18765055401D+03 E(PMP2)= -0.18813275744D+03 Leave Link 804 at Mon Mar 25 23:50:55 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 3 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=1234350. 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= 903 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= 184 NAB= 64 NAA= 28 NBB= 28. DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. MP4(R+Q)= -0.57673389D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 1.0292366D-01 conv= 1.00D-05. RLE energy= -0.4742757299 E3= 0.13827551D-01 EROMP3= -0.18811892989D+03 E4(SDQ)= -0.13858796D-01 ROMP4(SDQ)= -0.18813278868D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.47414322 E(Corr)= -188.12469723 NORM(A)= 0.10658918D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 6.2348837D-01 conv= 1.00D-05. RLE energy= -0.4693893002 DE(Corr)= -0.46009470 E(CORR)= -188.11064871 Delta= 1.40D-02 NORM(A)= 0.10638724D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 3.9328801D-01 conv= 1.00D-05. RLE energy= -0.4755465769 DE(Corr)= -0.46666600 E(CORR)= -188.11722001 Delta=-6.57D-03 NORM(A)= 0.10663546D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 3.8733665D-01 conv= 1.00D-05. RLE energy= -0.4802043562 DE(Corr)= -0.46685875 E(CORR)= -188.11741276 Delta=-1.93D-04 NORM(A)= 0.10801381D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 2.7437993D-01 conv= 1.00D-05. RLE energy= -0.4790551077 DE(Corr)= -0.48737438 E(CORR)= -188.13792839 Delta=-2.05D-02 NORM(A)= 0.10725157D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 4.7252585D-02 conv= 1.00D-05. RLE energy= -0.4790653783 DE(Corr)= -0.47762485 E(CORR)= -188.12817886 Delta= 9.75D-03 NORM(A)= 0.10734909D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 1.4981005D-03 conv= 1.00D-05. RLE energy= -0.4790824632 DE(Corr)= -0.47909175 E(CORR)= -188.12964576 Delta=-1.47D-03 NORM(A)= 0.10735189D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 5.4783461D-04 conv= 1.00D-05. RLE energy= -0.4790862446 DE(Corr)= -0.47908647 E(CORR)= -188.12964048 Delta= 5.28D-06 NORM(A)= 0.10735204D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 1.3093562D-04 conv= 1.00D-05. RLE energy= -0.4790848541 DE(Corr)= -0.47908395 E(CORR)= -188.12963796 Delta= 2.52D-06 NORM(A)= 0.10735208D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 4.5049526D-05 conv= 1.00D-05. RLE energy= -0.4790848919 DE(Corr)= -0.47908533 E(CORR)= -188.12963935 Delta=-1.38D-06 NORM(A)= 0.10735201D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 1.0657131D-05 conv= 1.00D-05. RLE energy= -0.4790848119 DE(Corr)= -0.47908477 E(CORR)= -188.12963878 Delta= 5.65D-07 NORM(A)= 0.10735201D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 3.6320561D-06 conv= 1.00D-05. RLE energy= -0.4790849061 DE(Corr)= -0.47908490 E(CORR)= -188.12963891 Delta=-1.28D-07 NORM(A)= 0.10735202D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 1.2629550D-06 conv= 1.00D-05. RLE energy= -0.4790848975 DE(Corr)= -0.47908488 E(CORR)= -188.12963890 Delta= 1.23D-08 NORM(A)= 0.10735202D+01 CI/CC converged in 13 iterations to DelEn= 1.23D-08 Conv= 1.00D-07 ErrA1= 1.26D-06 Conv= 1.00D-05 Largest amplitude= 6.93D-02 Time for triples= 35.89 seconds. T4(CCSD)= -0.20382199D-01 T5(CCSD)= 0.23023475D-02 CCSD(T)= -0.18814771875D+03 Discarding MO integrals. Leave Link 913 at Mon Mar 25 23:52:57 2019, MaxMem= 33554432 cpu: 44.3 (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 (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGG) (PIG) (PIG) (DLTG) (DLTG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGU) (DLTU) (DLTU) (DLTG) (DLTG) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -20.65199 -20.65196 -11.47014 -1.52828 -1.47460 Alpha occ. eigenvalues -- -0.79493 -0.73640 -0.70753 -0.70753 -0.53613 Alpha occ. eigenvalues -- -0.53613 Alpha virt. eigenvalues -- 0.21509 0.21509 0.25089 0.48759 0.60168 Alpha virt. eigenvalues -- 0.60168 0.76843 0.98614 1.04928 1.12425 Alpha virt. eigenvalues -- 1.12425 1.25523 1.25523 1.37566 1.37566 Alpha virt. eigenvalues -- 1.45367 1.57587 1.57587 1.86340 2.32374 Alpha virt. eigenvalues -- 2.87252 2.87252 3.01245 3.01245 3.10905 Alpha virt. eigenvalues -- 3.11720 3.11720 3.75770 3.87118 3.87118 Alpha virt. eigenvalues -- 3.92776 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGG)--O (SGG)--O (SGU)--O Eigenvalues -- -20.65199 -20.65196 -11.47014 -1.52828 -1.47460 1 1 C 1S 0.00000 0.00021 0.99720 -0.14552 0.00000 2 2S 0.00000 -0.00008 0.01722 0.29608 0.00000 3 3S 0.00000 0.00124 0.00073 0.10002 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PZ -0.00016 0.00000 0.00000 0.00000 0.32730 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 5PZ 0.00337 0.00000 0.00000 0.00000 0.01416 10 6D 0 0.00000 -0.00185 0.00311 0.06128 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 O 1S 0.70512 0.70512 -0.00054 -0.13442 -0.14499 16 2S 0.01130 0.01140 0.00001 0.27258 0.30778 17 3S -0.00500 -0.00255 -0.00277 0.24318 0.26959 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 4PZ -0.00133 -0.00183 0.00001 -0.10252 -0.10496 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 5PZ 0.00106 0.00088 0.00184 -0.02931 -0.01459 24 6D 0 0.00017 0.00029 0.00009 0.01363 0.01277 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 29 3 O 1S -0.70512 0.70512 -0.00054 -0.13442 0.14499 30 2S -0.01130 0.01140 0.00001 0.27258 -0.30778 31 3S 0.00500 -0.00255 -0.00277 0.24318 -0.26959 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4PZ -0.00133 0.00183 -0.00001 0.10252 -0.10496 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5PZ 0.00106 -0.00088 -0.00184 0.02931 -0.01459 38 6D 0 -0.00017 0.00029 0.00009 0.01363 -0.01277 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (SGG)--O (SGU)--O (PIU)--O (PIU)--O (PIG)--O Eigenvalues -- -0.79493 -0.73640 -0.70753 -0.70753 -0.53613 1 1 C 1S -0.12506 0.00000 0.00000 0.00000 0.00000 2 2S 0.32923 0.00000 0.00000 0.00000 0.00000 3 3S 0.09415 0.00000 0.00000 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 0.36876 0.00000 5 4PY 0.00000 0.00000 0.36876 0.00000 0.00000 6 4PZ 0.00000 -0.38008 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.13894 0.00000 8 5PY 0.00000 0.00000 0.13894 0.00000 0.00000 9 5PZ 0.00000 0.05267 0.00000 0.00000 0.00000 10 6D 0 0.01424 0.00000 0.00000 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.10006 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 O 1S 0.08482 -0.06266 0.00000 0.00000 0.00000 16 2S -0.19262 0.14707 0.00000 0.00000 0.00000 17 3S -0.29908 0.23080 0.00000 0.00000 0.00000 18 4PX 0.00000 0.00000 0.00000 0.35958 0.44736 19 4PY 0.00000 0.00000 0.35958 0.00000 0.00000 20 4PZ -0.32881 0.38268 0.00000 0.00000 0.00000 21 5PX 0.00000 0.00000 0.00000 0.22086 0.32647 22 5PY 0.00000 0.00000 0.22086 0.00000 0.00000 23 5PZ -0.19031 0.20274 0.00000 0.00000 0.00000 24 6D 0 0.01930 -0.02132 0.00000 0.00000 0.00000 25 6D+1 0.00000 0.00000 0.00000 -0.02786 -0.01532 26 6D-1 0.00000 0.00000 -0.02786 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 29 3 O 1S 0.08482 0.06266 0.00000 0.00000 0.00000 30 2S -0.19262 -0.14707 0.00000 0.00000 0.00000 31 3S -0.29908 -0.23080 0.00000 0.00000 0.00000 32 4PX 0.00000 0.00000 0.00000 0.35958 -0.44736 33 4PY 0.00000 0.00000 0.35958 0.00000 0.00000 34 4PZ 0.32881 0.38268 0.00000 0.00000 0.00000 35 5PX 0.00000 0.00000 0.00000 0.22086 -0.32647 36 5PY 0.00000 0.00000 0.22086 0.00000 0.00000 37 5PZ 0.19031 0.20274 0.00000 0.00000 0.00000 38 6D 0 0.01930 0.02132 0.00000 0.00000 0.00000 39 6D+1 0.00000 0.00000 0.00000 0.02786 -0.01532 40 6D-1 0.00000 0.00000 0.02786 0.00000 0.00000 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (PIG)--O (PIU)--V (PIU)--V (SGG)--V (SGU)--V Eigenvalues -- -0.53613 0.21509 0.21509 0.25089 0.48759 1 1 C 1S 0.00000 0.00000 0.00000 -0.07497 0.00000 2 2S 0.00000 0.00000 0.00000 -0.04514 0.00000 3 3S 0.00000 0.00000 0.00000 2.32602 0.00000 4 4PX 0.00000 0.52658 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.52658 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.02893 7 5PX 0.00000 0.80635 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.80635 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 2.84996 10 6D 0 0.00000 0.00000 0.00000 0.03604 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.10006 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 O 1S 0.00000 0.00000 0.00000 0.07670 0.08192 16 2S 0.00000 0.00000 0.00000 -0.11717 -0.02089 17 3S 0.00000 0.00000 0.00000 -0.95397 -1.86345 18 4PX 0.00000 -0.32819 0.00000 0.00000 0.00000 19 4PY 0.44736 0.00000 -0.32819 0.00000 0.00000 20 4PZ 0.00000 0.00000 0.00000 0.22891 -0.07857 21 5PX 0.00000 -0.46450 0.00000 0.00000 0.00000 22 5PY 0.32647 0.00000 -0.46450 0.00000 0.00000 23 5PZ 0.00000 0.00000 0.00000 0.56323 0.38841 24 6D 0 0.00000 0.00000 0.00000 -0.03434 -0.02136 25 6D+1 0.00000 -0.01449 0.00000 0.00000 0.00000 26 6D-1 -0.01532 0.00000 -0.01449 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 29 3 O 1S 0.00000 0.00000 0.00000 0.07670 -0.08192 30 2S 0.00000 0.00000 0.00000 -0.11717 0.02089 31 3S 0.00000 0.00000 0.00000 -0.95397 1.86345 32 4PX 0.00000 -0.32819 0.00000 0.00000 0.00000 33 4PY -0.44736 0.00000 -0.32819 0.00000 0.00000 34 4PZ 0.00000 0.00000 0.00000 -0.22891 -0.07857 35 5PX 0.00000 -0.46450 0.00000 0.00000 0.00000 36 5PY -0.32647 0.00000 -0.46450 0.00000 0.00000 37 5PZ 0.00000 0.00000 0.00000 -0.56323 0.38841 38 6D 0 0.00000 0.00000 0.00000 -0.03434 0.02136 39 6D+1 0.00000 0.01449 0.00000 0.00000 0.00000 40 6D-1 -0.01532 0.00000 0.01449 0.00000 0.00000 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (PIU)--V (PIU)--V (SGG)--V (SGU)--V (SGG)--V Eigenvalues -- 0.60168 0.60168 0.76843 0.98614 1.04928 1 1 C 1S 0.00000 0.00000 0.09613 0.00000 0.06085 2 2S 0.00000 0.00000 -1.12841 0.00000 1.35820 3 3S 0.00000 0.00000 2.13021 0.00000 0.86132 4 4PX -0.96573 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 -0.96573 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 1.11673 0.00000 7 5PX 1.20601 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 1.20601 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 -0.03441 0.00000 10 6D 0 0.00000 0.00000 0.58193 0.00000 0.39516 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 O 1S 0.00000 0.00000 -0.01846 0.05519 0.04664 16 2S 0.00000 0.00000 0.10616 -0.12892 -0.15079 17 3S 0.00000 0.00000 -0.88061 -0.47216 -0.75497 18 4PX -0.02973 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 -0.02973 0.00000 0.00000 0.00000 20 4PZ 0.00000 0.00000 -0.33216 -0.09188 -0.32163 21 5PX -0.13320 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 -0.13320 0.00000 0.00000 0.00000 23 5PZ 0.00000 0.00000 0.39008 1.01856 1.25221 24 6D 0 0.00000 0.00000 -0.09041 0.07475 0.00190 25 6D+1 0.03833 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.03833 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 29 3 O 1S 0.00000 0.00000 -0.01846 -0.05519 0.04664 30 2S 0.00000 0.00000 0.10616 0.12892 -0.15079 31 3S 0.00000 0.00000 -0.88061 0.47216 -0.75497 32 4PX -0.02973 0.00000 0.00000 0.00000 0.00000 33 4PY 0.00000 -0.02973 0.00000 0.00000 0.00000 34 4PZ 0.00000 0.00000 0.33216 -0.09188 0.32163 35 5PX -0.13320 0.00000 0.00000 0.00000 0.00000 36 5PY 0.00000 -0.13320 0.00000 0.00000 0.00000 37 5PZ 0.00000 0.00000 -0.39008 1.01856 -1.25221 38 6D 0 0.00000 0.00000 -0.09041 -0.07475 0.00190 39 6D+1 -0.03833 0.00000 0.00000 0.00000 0.00000 40 6D-1 0.00000 -0.03833 0.00000 0.00000 0.00000 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (PIG)--V (PIG)--V (DLTG)-- (DLTG)-- (PIU)--V Eigenvalues -- 1.12425 1.12425 1.25523 1.25523 1.37566 1 1 C 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 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.05400 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 -0.91690 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 -0.48701 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 -0.48701 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.97533 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.97533 0.00000 15 2 O 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 -0.55723 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 -0.55723 0.00000 0.00000 -0.68497 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5PX 0.89557 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 0.89557 0.00000 0.00000 1.10162 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 0.01320 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.01320 0.00000 0.00000 0.04677 27 6D+2 0.00000 0.00000 0.07550 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.07550 0.00000 29 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 2S 0.00000 0.00000 0.00000 0.00000 0.00000 31 3S 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PX 0.55723 0.00000 0.00000 0.00000 0.00000 33 4PY 0.00000 0.55723 0.00000 0.00000 -0.68497 34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5PX -0.89557 0.00000 0.00000 0.00000 0.00000 36 5PY 0.00000 -0.89557 0.00000 0.00000 1.10162 37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 39 6D+1 0.01320 0.00000 0.00000 0.00000 0.00000 40 6D-1 0.00000 0.01320 0.00000 0.00000 -0.04677 41 6D+2 0.00000 0.00000 0.07550 0.00000 0.00000 42 6D-2 0.00000 0.00000 0.00000 0.07550 0.00000 26 27 28 29 30 (PIU)--V (SGU)--V (PIG)--V (PIG)--V (SGG)--V Eigenvalues -- 1.37566 1.45367 1.57587 1.57587 1.86340 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.01964 2 2S 0.00000 0.00000 0.00000 0.00000 -0.73974 3 3S 0.00000 0.00000 0.00000 0.00000 -2.63049 4 4PX 0.05400 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.70281 0.00000 0.00000 0.00000 7 5PX -0.91690 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.32275 0.00000 0.00000 0.00000 10 6D 0 0.00000 0.00000 0.00000 0.00000 -0.81561 11 6D+1 0.00000 0.00000 0.00000 0.99202 0.00000 12 6D-1 0.00000 0.00000 0.99202 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 O 1S 0.00000 0.03229 0.00000 0.00000 0.00093 16 2S 0.00000 -0.16452 0.00000 0.00000 -1.05493 17 3S 0.00000 -0.32346 0.00000 0.00000 2.71241 18 4PX -0.68497 0.00000 0.00000 -0.41817 0.00000 19 4PY 0.00000 0.00000 -0.41817 0.00000 0.00000 20 4PZ 0.00000 0.75879 0.00000 0.00000 -0.32705 21 5PX 1.10162 0.00000 0.00000 -0.07538 0.00000 22 5PY 0.00000 0.00000 -0.07538 0.00000 0.00000 23 5PZ 0.00000 -0.45317 0.00000 0.00000 -0.85540 24 6D 0 0.00000 0.05790 0.00000 0.00000 -0.05809 25 6D+1 0.04677 0.00000 0.00000 -0.11089 0.00000 26 6D-1 0.00000 0.00000 -0.11089 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 29 3 O 1S 0.00000 -0.03229 0.00000 0.00000 0.00093 30 2S 0.00000 0.16452 0.00000 0.00000 -1.05493 31 3S 0.00000 0.32346 0.00000 0.00000 2.71241 32 4PX -0.68497 0.00000 0.00000 0.41817 0.00000 33 4PY 0.00000 0.00000 0.41817 0.00000 0.00000 34 4PZ 0.00000 0.75879 0.00000 0.00000 0.32705 35 5PX 1.10162 0.00000 0.00000 0.07538 0.00000 36 5PY 0.00000 0.00000 0.07538 0.00000 0.00000 37 5PZ 0.00000 -0.45317 0.00000 0.00000 0.85540 38 6D 0 0.00000 -0.05790 0.00000 0.00000 -0.05809 39 6D+1 -0.04677 0.00000 0.00000 -0.11089 0.00000 40 6D-1 0.00000 0.00000 -0.11089 0.00000 0.00000 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 (SGU)--V (DLTU)-- (DLTU)-- (DLTG)-- (DLTG)-- Eigenvalues -- 2.32374 2.87252 2.87252 3.01245 3.01245 1 1 C 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 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PZ -0.35579 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 5PZ -2.66331 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 -0.28620 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 -0.28620 15 2 O 1S -0.01742 0.00000 0.00000 0.00000 0.00000 16 2S -1.52758 0.00000 0.00000 0.00000 0.00000 17 3S 3.45140 0.00000 0.00000 0.00000 0.00000 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 4PZ -0.01817 0.00000 0.00000 0.00000 0.00000 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 5PZ -0.60471 0.00000 0.00000 0.00000 0.00000 24 6D 0 -0.12035 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 0.70711 0.00000 0.71476 0.00000 28 6D-2 0.00000 0.00000 0.70711 0.00000 0.71476 29 3 O 1S 0.01742 0.00000 0.00000 0.00000 0.00000 30 2S 1.52758 0.00000 0.00000 0.00000 0.00000 31 3S -3.45140 0.00000 0.00000 0.00000 0.00000 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4PZ -0.01817 0.00000 0.00000 0.00000 0.00000 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5PZ -0.60471 0.00000 0.00000 0.00000 0.00000 38 6D 0 0.12035 0.00000 0.00000 0.00000 0.00000 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 41 6D+2 0.00000 -0.70711 0.00000 0.71476 0.00000 42 6D-2 0.00000 0.00000 -0.70711 0.00000 0.71476 36 37 38 39 40 (SGG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V Eigenvalues -- 3.10905 3.11720 3.11720 3.75770 3.87118 1 1 C 1S -0.13631 0.00000 0.00000 -0.02605 0.00000 2 2S 0.01173 0.00000 0.00000 -1.64749 0.00000 3 3S 0.56507 0.00000 0.00000 -1.54625 0.00000 4 4PX 0.00000 0.00000 0.34945 0.00000 0.00000 5 4PY 0.00000 0.34945 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.19437 0.00000 0.00000 8 5PY 0.00000 0.19437 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6D 0 1.66153 0.00000 0.00000 -1.01101 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 1.03331 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 O 1S -0.01159 0.00000 0.00000 -0.02460 0.00000 16 2S -1.05238 0.00000 0.00000 -0.17730 0.00000 17 3S 0.07492 0.00000 0.00000 1.70753 0.00000 18 4PX 0.00000 0.00000 0.08689 0.00000 0.00000 19 4PY 0.00000 0.08689 0.00000 0.00000 -0.11774 20 4PZ 0.74978 0.00000 0.00000 -0.33098 0.00000 21 5PX 0.00000 0.00000 -0.24386 0.00000 0.00000 22 5PY 0.00000 -0.24386 0.00000 0.00000 -0.36045 23 5PZ -0.25294 0.00000 0.00000 -0.91376 0.00000 24 6D 0 0.01084 0.00000 0.00000 0.90128 0.00000 25 6D+1 0.00000 0.00000 0.73661 0.00000 0.00000 26 6D-1 0.00000 0.73661 0.00000 0.00000 0.86610 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 29 3 O 1S -0.01159 0.00000 0.00000 -0.02460 0.00000 30 2S -1.05238 0.00000 0.00000 -0.17730 0.00000 31 3S 0.07492 0.00000 0.00000 1.70753 0.00000 32 4PX 0.00000 0.00000 0.08689 0.00000 0.00000 33 4PY 0.00000 0.08689 0.00000 0.00000 0.11774 34 4PZ -0.74978 0.00000 0.00000 0.33098 0.00000 35 5PX 0.00000 0.00000 -0.24386 0.00000 0.00000 36 5PY 0.00000 -0.24386 0.00000 0.00000 0.36045 37 5PZ 0.25294 0.00000 0.00000 0.91376 0.00000 38 6D 0 0.01084 0.00000 0.00000 0.90128 0.00000 39 6D+1 0.00000 0.00000 -0.73661 0.00000 0.00000 40 6D-1 0.00000 -0.73661 0.00000 0.00000 0.86610 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 (PIG)--V (SGU)--V Eigenvalues -- 3.87118 3.92776 1 1 C 1S 0.00000 0.00000 2 2S 0.00000 0.00000 3 3S 0.00000 0.00000 4 4PX 0.00000 0.00000 5 4PY 0.00000 0.00000 6 4PZ 0.00000 -1.30991 7 5PX 0.00000 0.00000 8 5PY 0.00000 0.00000 9 5PZ 0.00000 -0.61750 10 6D 0 0.00000 0.00000 11 6D+1 1.03331 0.00000 12 6D-1 0.00000 0.00000 13 6D+2 0.00000 0.00000 14 6D-2 0.00000 0.00000 15 2 O 1S 0.00000 -0.03656 16 2S 0.00000 -0.40581 17 3S 0.00000 1.41482 18 4PX -0.11774 0.00000 19 4PY 0.00000 0.00000 20 4PZ 0.00000 -0.12869 21 5PX -0.36045 0.00000 22 5PY 0.00000 0.00000 23 5PZ 0.00000 -0.70201 24 6D 0 0.00000 0.83967 25 6D+1 0.86610 0.00000 26 6D-1 0.00000 0.00000 27 6D+2 0.00000 0.00000 28 6D-2 0.00000 0.00000 29 3 O 1S 0.00000 0.03656 30 2S 0.00000 0.40581 31 3S 0.00000 -1.41482 32 4PX 0.11774 0.00000 33 4PY 0.00000 0.00000 34 4PZ 0.00000 -0.12869 35 5PX 0.36045 0.00000 36 5PY 0.00000 0.00000 37 5PZ 0.00000 -0.70201 38 6D 0 0.00000 -0.83967 39 6D+1 0.86610 0.00000 40 6D-1 0.00000 0.00000 41 6D+2 0.00000 0.00000 42 6D-2 0.00000 0.00000 Alpha Density Matrix: 1 2 3 4 5 1 1 C 1S 1.03123 2 2S -0.06709 0.19635 3 3S -0.02560 0.06062 0.01887 4 4PX 0.00000 0.00000 0.00000 0.13599 5 4PY 0.00000 0.00000 0.00000 0.00000 0.13599 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.05124 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.05124 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6D 0 -0.00759 0.02289 0.00747 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 O 1S 0.00856 -0.01193 -0.00458 0.00000 0.00000 16 2S -0.01556 0.01729 0.00914 0.00000 0.00000 17 3S -0.00074 -0.02651 -0.00384 0.00000 0.00000 18 4PX 0.00000 0.00000 0.00000 0.13260 0.00000 19 4PY 0.00000 0.00000 0.00000 0.00000 0.13260 20 4PZ 0.05605 -0.13861 -0.04121 0.00000 0.00000 21 5PX 0.00000 0.00000 0.00000 0.08144 0.00000 22 5PY 0.00000 0.00000 0.00000 0.00000 0.08144 23 5PZ 0.02990 -0.07130 -0.02085 0.00000 0.00000 24 6D 0 -0.00430 0.01039 0.00318 0.00000 0.00000 25 6D+1 0.00000 0.00000 0.00000 -0.01027 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01027 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 29 3 O 1S 0.00856 -0.01193 -0.00458 0.00000 0.00000 30 2S -0.01556 0.01729 0.00914 0.00000 0.00000 31 3S -0.00074 -0.02651 -0.00384 0.00000 0.00000 32 4PX 0.00000 0.00000 0.00000 0.13260 0.00000 33 4PY 0.00000 0.00000 0.00000 0.00000 0.13260 34 4PZ -0.05605 0.13861 0.04121 0.00000 0.00000 35 5PX 0.00000 0.00000 0.00000 0.08144 0.00000 36 5PY 0.00000 0.00000 0.00000 0.00000 0.08144 37 5PZ -0.02990 0.07130 0.02085 0.00000 0.00000 38 6D 0 -0.00430 0.01039 0.00318 0.00000 0.00000 39 6D+1 0.00000 0.00000 0.00000 0.01027 0.00000 40 6D-1 0.00000 0.00000 0.00000 0.00000 0.01027 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 4PZ 0.25158 7 5PX 0.00000 0.01930 8 5PY 0.00000 0.00000 0.01930 9 5PZ -0.01538 0.00000 0.00000 0.00299 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00397 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 O 1S -0.02375 0.00000 0.00000 -0.00298 -0.00834 16 2S 0.04484 0.00000 0.00000 0.01214 0.01394 17 3S 0.00051 0.00000 0.00000 0.01596 0.01064 18 4PX 0.00000 0.04996 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 0.04996 0.00000 0.00000 20 4PZ -0.17980 0.00000 0.00000 0.01867 -0.01096 21 5PX 0.00000 0.03069 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 0.03069 0.00000 0.00000 23 5PZ -0.08183 0.00000 0.00000 0.01048 -0.00450 24 6D 0 0.01228 0.00000 0.00000 -0.00094 0.00111 25 6D+1 0.00000 -0.00387 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 -0.00387 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 29 3 O 1S 0.02375 0.00000 0.00000 0.00298 -0.00834 30 2S -0.04484 0.00000 0.00000 -0.01214 0.01394 31 3S -0.00051 0.00000 0.00000 -0.01596 0.01064 32 4PX 0.00000 0.04996 0.00000 0.00000 0.00000 33 4PY 0.00000 0.00000 0.04996 0.00000 0.00000 34 4PZ -0.17980 0.00000 0.00000 0.01867 0.01096 35 5PX 0.00000 0.03069 0.00000 0.00000 0.00000 36 5PY 0.00000 0.00000 0.03069 0.00000 0.00000 37 5PZ -0.08183 0.00000 0.00000 0.01048 0.00450 38 6D 0 -0.01228 0.00000 0.00000 0.00094 0.00111 39 6D+1 0.00000 0.00387 0.00000 0.00000 0.00000 40 6D-1 0.00000 0.00000 0.00387 0.00000 0.00000 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 6D+1 0.01001 12 6D-1 0.00000 0.01001 13 6D+2 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 O 1S 0.00000 0.00000 0.00000 0.00000 1.04460 16 2S 0.00000 0.00000 0.00000 0.00000 -0.09082 17 3S 0.00000 0.00000 0.00000 0.00000 -0.11693 18 4PX 0.04476 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 0.04476 0.00000 0.00000 0.00000 20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.02510 21 5PX 0.03267 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 0.03267 0.00000 0.00000 0.00000 23 5PZ 0.00000 0.00000 0.00000 0.00000 -0.02143 24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00039 25 6D+1 -0.00153 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 -0.00153 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 29 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00032 30 2S 0.00000 0.00000 0.00000 0.00000 0.00093 31 3S 0.00000 0.00000 0.00000 0.00000 -0.00278 32 4PX -0.04476 0.00000 0.00000 0.00000 0.00000 33 4PY 0.00000 -0.04476 0.00000 0.00000 0.00000 34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00571 35 5PX -0.03267 0.00000 0.00000 0.00000 0.00000 36 5PY 0.00000 -0.03267 0.00000 0.00000 0.00000 37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00175 38 6D 0 0.00000 0.00000 0.00000 0.00000 0.00041 39 6D+1 -0.00153 0.00000 0.00000 0.00000 0.00000 40 6D-1 0.00000 -0.00153 0.00000 0.00000 0.00000 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2S 0.22802 17 3S 0.24073 0.27457 18 4PX 0.00000 0.00000 0.32943 19 4PY 0.00000 0.00000 0.00000 0.32943 20 4PZ 0.05933 0.13345 0.00000 0.00000 0.27610 21 5PX 0.00000 0.00000 0.22546 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.22546 0.00000 23 5PZ 0.05402 0.09264 0.00000 0.00000 0.14469 24 6D 0 0.00080 -0.00394 0.00000 0.00000 -0.01725 25 6D+1 0.00000 0.00000 -0.01687 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 -0.01687 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 29 3 O 1S 0.00093 -0.00278 0.00000 0.00000 -0.00571 30 2S -0.00495 0.00701 0.00000 0.00000 0.01141 31 3S 0.00701 0.02263 0.00000 0.00000 0.01338 32 4PX 0.00000 0.00000 -0.07083 0.00000 0.00000 33 4PY 0.00000 0.00000 0.00000 -0.07083 0.00000 34 4PZ -0.01141 -0.01338 0.00000 0.00000 0.03883 35 5PX 0.00000 0.00000 -0.06663 0.00000 0.00000 36 5PY 0.00000 0.00000 0.00000 -0.06663 0.00000 37 5PZ -0.00334 -0.00693 0.00000 0.00000 0.01353 38 6D 0 -0.00080 -0.00098 0.00000 0.00000 0.00176 39 6D+1 0.00000 0.00000 0.00317 0.00000 0.00000 40 6D-1 0.00000 0.00000 0.00000 0.00317 0.00000 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 5PX 0.15536 22 5PY 0.00000 0.15536 23 5PZ 0.00000 0.00000 0.07840 24 6D 0 0.00000 0.00000 -0.00858 0.00118 25 6D+1 -0.01115 0.00000 0.00000 0.00000 0.00101 26 6D-1 0.00000 -0.01115 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 29 3 O 1S 0.00000 0.00000 -0.00175 0.00041 0.00000 30 2S 0.00000 0.00000 0.00334 -0.00080 0.00000 31 3S 0.00000 0.00000 0.00693 -0.00098 0.00000 32 4PX -0.06663 0.00000 0.00000 0.00000 -0.00317 33 4PY 0.00000 -0.06663 0.00000 0.00000 0.00000 34 4PZ 0.00000 0.00000 0.01353 -0.00176 0.00000 35 5PX -0.05780 0.00000 0.00000 0.00000 -0.00115 36 5PY 0.00000 -0.05780 0.00000 0.00000 0.00000 37 5PZ 0.00000 0.00000 0.00423 -0.00044 0.00000 38 6D 0 0.00000 0.00000 0.00044 -0.00006 0.00000 39 6D+1 0.00115 0.00000 0.00000 0.00000 -0.00054 40 6D-1 0.00000 0.00115 0.00000 0.00000 0.00000 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 6D-1 0.00101 27 6D+2 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 29 3 O 1S 0.00000 0.00000 0.00000 1.04460 30 2S 0.00000 0.00000 0.00000 -0.09082 0.22802 31 3S 0.00000 0.00000 0.00000 -0.11693 0.24073 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PY -0.00317 0.00000 0.00000 0.00000 0.00000 34 4PZ 0.00000 0.00000 0.00000 0.02510 -0.05933 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 5PY -0.00115 0.00000 0.00000 0.00000 0.00000 37 5PZ 0.00000 0.00000 0.00000 0.02143 -0.05402 38 6D 0 0.00000 0.00000 0.00000 -0.00039 0.00080 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D-1 -0.00054 0.00000 0.00000 0.00000 0.00000 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3S 0.27457 32 4PX 0.00000 0.32943 33 4PY 0.00000 0.00000 0.32943 34 4PZ -0.13345 0.00000 0.00000 0.27610 35 5PX 0.00000 0.22546 0.00000 0.00000 0.15536 36 5PY 0.00000 0.00000 0.22546 0.00000 0.00000 37 5PZ -0.09264 0.00000 0.00000 0.14469 0.00000 38 6D 0 -0.00394 0.00000 0.00000 0.01725 0.00000 39 6D+1 0.00000 0.01687 0.00000 0.00000 0.01115 40 6D-1 0.00000 0.00000 0.01687 0.00000 0.00000 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 5PY 0.15536 37 5PZ 0.00000 0.07840 38 6D 0 0.00000 0.00858 0.00118 39 6D+1 0.00000 0.00000 0.00000 0.00101 40 6D-1 0.01115 0.00000 0.00000 0.00000 0.00101 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 41 6D+2 0.00000 42 6D-2 0.00000 0.00000 Beta Density Matrix: 1 2 3 4 5 1 1 C 1S 1.03123 2 2S -0.06709 0.19635 3 3S -0.02560 0.06062 0.01887 4 4PX 0.00000 0.00000 0.00000 0.13599 5 4PY 0.00000 0.00000 0.00000 0.00000 0.13599 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.05124 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.05124 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6D 0 -0.00759 0.02289 0.00747 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 O 1S 0.00856 -0.01193 -0.00458 0.00000 0.00000 16 2S -0.01556 0.01729 0.00914 0.00000 0.00000 17 3S -0.00074 -0.02651 -0.00384 0.00000 0.00000 18 4PX 0.00000 0.00000 0.00000 0.13260 0.00000 19 4PY 0.00000 0.00000 0.00000 0.00000 0.13260 20 4PZ 0.05605 -0.13861 -0.04121 0.00000 0.00000 21 5PX 0.00000 0.00000 0.00000 0.08144 0.00000 22 5PY 0.00000 0.00000 0.00000 0.00000 0.08144 23 5PZ 0.02990 -0.07130 -0.02085 0.00000 0.00000 24 6D 0 -0.00430 0.01039 0.00318 0.00000 0.00000 25 6D+1 0.00000 0.00000 0.00000 -0.01027 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01027 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 29 3 O 1S 0.00856 -0.01193 -0.00458 0.00000 0.00000 30 2S -0.01556 0.01729 0.00914 0.00000 0.00000 31 3S -0.00074 -0.02651 -0.00384 0.00000 0.00000 32 4PX 0.00000 0.00000 0.00000 0.13260 0.00000 33 4PY 0.00000 0.00000 0.00000 0.00000 0.13260 34 4PZ -0.05605 0.13861 0.04121 0.00000 0.00000 35 5PX 0.00000 0.00000 0.00000 0.08144 0.00000 36 5PY 0.00000 0.00000 0.00000 0.00000 0.08144 37 5PZ -0.02990 0.07130 0.02085 0.00000 0.00000 38 6D 0 -0.00430 0.01039 0.00318 0.00000 0.00000 39 6D+1 0.00000 0.00000 0.00000 0.01027 0.00000 40 6D-1 0.00000 0.00000 0.00000 0.00000 0.01027 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 4PZ 0.25158 7 5PX 0.00000 0.01930 8 5PY 0.00000 0.00000 0.01930 9 5PZ -0.01538 0.00000 0.00000 0.00299 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00397 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 O 1S -0.02375 0.00000 0.00000 -0.00298 -0.00834 16 2S 0.04484 0.00000 0.00000 0.01214 0.01394 17 3S 0.00051 0.00000 0.00000 0.01596 0.01064 18 4PX 0.00000 0.04996 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 0.04996 0.00000 0.00000 20 4PZ -0.17980 0.00000 0.00000 0.01867 -0.01096 21 5PX 0.00000 0.03069 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 0.03069 0.00000 0.00000 23 5PZ -0.08183 0.00000 0.00000 0.01048 -0.00450 24 6D 0 0.01228 0.00000 0.00000 -0.00094 0.00111 25 6D+1 0.00000 -0.00387 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 -0.00387 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 29 3 O 1S 0.02375 0.00000 0.00000 0.00298 -0.00834 30 2S -0.04484 0.00000 0.00000 -0.01214 0.01394 31 3S -0.00051 0.00000 0.00000 -0.01596 0.01064 32 4PX 0.00000 0.04996 0.00000 0.00000 0.00000 33 4PY 0.00000 0.00000 0.04996 0.00000 0.00000 34 4PZ -0.17980 0.00000 0.00000 0.01867 0.01096 35 5PX 0.00000 0.03069 0.00000 0.00000 0.00000 36 5PY 0.00000 0.00000 0.03069 0.00000 0.00000 37 5PZ -0.08183 0.00000 0.00000 0.01048 0.00450 38 6D 0 -0.01228 0.00000 0.00000 0.00094 0.00111 39 6D+1 0.00000 0.00387 0.00000 0.00000 0.00000 40 6D-1 0.00000 0.00000 0.00387 0.00000 0.00000 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 6D+1 0.01001 12 6D-1 0.00000 0.01001 13 6D+2 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 O 1S 0.00000 0.00000 0.00000 0.00000 1.04460 16 2S 0.00000 0.00000 0.00000 0.00000 -0.09082 17 3S 0.00000 0.00000 0.00000 0.00000 -0.11693 18 4PX 0.04476 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 0.04476 0.00000 0.00000 0.00000 20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.02510 21 5PX 0.03267 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 0.03267 0.00000 0.00000 0.00000 23 5PZ 0.00000 0.00000 0.00000 0.00000 -0.02143 24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00039 25 6D+1 -0.00153 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 -0.00153 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 29 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00032 30 2S 0.00000 0.00000 0.00000 0.00000 0.00093 31 3S 0.00000 0.00000 0.00000 0.00000 -0.00278 32 4PX -0.04476 0.00000 0.00000 0.00000 0.00000 33 4PY 0.00000 -0.04476 0.00000 0.00000 0.00000 34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00571 35 5PX -0.03267 0.00000 0.00000 0.00000 0.00000 36 5PY 0.00000 -0.03267 0.00000 0.00000 0.00000 37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00175 38 6D 0 0.00000 0.00000 0.00000 0.00000 0.00041 39 6D+1 -0.00153 0.00000 0.00000 0.00000 0.00000 40 6D-1 0.00000 -0.00153 0.00000 0.00000 0.00000 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2S 0.22802 17 3S 0.24073 0.27457 18 4PX 0.00000 0.00000 0.32943 19 4PY 0.00000 0.00000 0.00000 0.32943 20 4PZ 0.05933 0.13345 0.00000 0.00000 0.27610 21 5PX 0.00000 0.00000 0.22546 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.22546 0.00000 23 5PZ 0.05402 0.09264 0.00000 0.00000 0.14469 24 6D 0 0.00080 -0.00394 0.00000 0.00000 -0.01725 25 6D+1 0.00000 0.00000 -0.01687 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 -0.01687 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 29 3 O 1S 0.00093 -0.00278 0.00000 0.00000 -0.00571 30 2S -0.00495 0.00701 0.00000 0.00000 0.01141 31 3S 0.00701 0.02263 0.00000 0.00000 0.01338 32 4PX 0.00000 0.00000 -0.07083 0.00000 0.00000 33 4PY 0.00000 0.00000 0.00000 -0.07083 0.00000 34 4PZ -0.01141 -0.01338 0.00000 0.00000 0.03883 35 5PX 0.00000 0.00000 -0.06663 0.00000 0.00000 36 5PY 0.00000 0.00000 0.00000 -0.06663 0.00000 37 5PZ -0.00334 -0.00693 0.00000 0.00000 0.01353 38 6D 0 -0.00080 -0.00098 0.00000 0.00000 0.00176 39 6D+1 0.00000 0.00000 0.00317 0.00000 0.00000 40 6D-1 0.00000 0.00000 0.00000 0.00317 0.00000 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 5PX 0.15536 22 5PY 0.00000 0.15536 23 5PZ 0.00000 0.00000 0.07840 24 6D 0 0.00000 0.00000 -0.00858 0.00118 25 6D+1 -0.01115 0.00000 0.00000 0.00000 0.00101 26 6D-1 0.00000 -0.01115 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 29 3 O 1S 0.00000 0.00000 -0.00175 0.00041 0.00000 30 2S 0.00000 0.00000 0.00334 -0.00080 0.00000 31 3S 0.00000 0.00000 0.00693 -0.00098 0.00000 32 4PX -0.06663 0.00000 0.00000 0.00000 -0.00317 33 4PY 0.00000 -0.06663 0.00000 0.00000 0.00000 34 4PZ 0.00000 0.00000 0.01353 -0.00176 0.00000 35 5PX -0.05780 0.00000 0.00000 0.00000 -0.00115 36 5PY 0.00000 -0.05780 0.00000 0.00000 0.00000 37 5PZ 0.00000 0.00000 0.00423 -0.00044 0.00000 38 6D 0 0.00000 0.00000 0.00044 -0.00006 0.00000 39 6D+1 0.00115 0.00000 0.00000 0.00000 -0.00054 40 6D-1 0.00000 0.00115 0.00000 0.00000 0.00000 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 6D-1 0.00101 27 6D+2 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 29 3 O 1S 0.00000 0.00000 0.00000 1.04460 30 2S 0.00000 0.00000 0.00000 -0.09082 0.22802 31 3S 0.00000 0.00000 0.00000 -0.11693 0.24073 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PY -0.00317 0.00000 0.00000 0.00000 0.00000 34 4PZ 0.00000 0.00000 0.00000 0.02510 -0.05933 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 5PY -0.00115 0.00000 0.00000 0.00000 0.00000 37 5PZ 0.00000 0.00000 0.00000 0.02143 -0.05402 38 6D 0 0.00000 0.00000 0.00000 -0.00039 0.00080 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D-1 -0.00054 0.00000 0.00000 0.00000 0.00000 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3S 0.27457 32 4PX 0.00000 0.32943 33 4PY 0.00000 0.00000 0.32943 34 4PZ -0.13345 0.00000 0.00000 0.27610 35 5PX 0.00000 0.22546 0.00000 0.00000 0.15536 36 5PY 0.00000 0.00000 0.22546 0.00000 0.00000 37 5PZ -0.09264 0.00000 0.00000 0.14469 0.00000 38 6D 0 -0.00394 0.00000 0.00000 0.01725 0.00000 39 6D+1 0.00000 0.01687 0.00000 0.00000 0.01115 40 6D-1 0.00000 0.00000 0.01687 0.00000 0.00000 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 5PY 0.15536 37 5PZ 0.00000 0.07840 38 6D 0 0.00000 0.00858 0.00118 39 6D+1 0.00000 0.00000 0.00000 0.00101 40 6D-1 0.01115 0.00000 0.00000 0.00000 0.00101 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 41 6D+2 0.00000 42 6D-2 0.00000 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.06247 2 2S -0.02766 0.39270 3 3S -0.00919 0.09705 0.03774 4 4PX 0.00000 0.00000 0.00000 0.27197 5 4PY 0.00000 0.00000 0.00000 0.00000 0.27197 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.05439 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.05439 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 O 1S 0.00000 -0.00066 -0.00050 0.00000 0.00000 16 2S -0.00036 0.00686 0.00555 0.00000 0.00000 17 3S -0.00011 -0.02070 -0.00430 0.00000 0.00000 18 4PX 0.00000 0.00000 0.00000 0.02769 0.00000 19 4PY 0.00000 0.00000 0.00000 0.00000 0.02769 20 4PZ -0.00287 0.06122 0.01153 0.00000 0.00000 21 5PX 0.00000 0.00000 0.00000 0.04995 0.00000 22 5PY 0.00000 0.00000 0.00000 0.00000 0.04995 23 5PZ -0.00967 0.08469 0.02050 0.00000 0.00000 24 6D 0 -0.00045 0.00397 0.00031 0.00000 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.00373 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00373 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 29 3 O 1S 0.00000 -0.00066 -0.00050 0.00000 0.00000 30 2S -0.00036 0.00686 0.00555 0.00000 0.00000 31 3S -0.00011 -0.02070 -0.00430 0.00000 0.00000 32 4PX 0.00000 0.00000 0.00000 0.02769 0.00000 33 4PY 0.00000 0.00000 0.00000 0.00000 0.02769 34 4PZ -0.00287 0.06122 0.01153 0.00000 0.00000 35 5PX 0.00000 0.00000 0.00000 0.04995 0.00000 36 5PY 0.00000 0.00000 0.00000 0.00000 0.04995 37 5PZ -0.00967 0.08469 0.02050 0.00000 0.00000 38 6D 0 -0.00045 0.00397 0.00031 0.00000 0.00000 39 6D+1 0.00000 0.00000 0.00000 0.00373 0.00000 40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00373 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 4PZ 0.50316 7 5PX 0.00000 0.03861 8 5PY 0.00000 0.00000 0.03861 9 5PZ -0.01633 0.00000 0.00000 0.00597 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00794 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 O 1S -0.00257 0.00000 0.00000 -0.00055 -0.00205 16 2S 0.02740 0.00000 0.00000 0.01092 0.01214 17 3S 0.00037 0.00000 0.00000 0.02046 0.00599 18 4PX 0.00000 0.01562 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 0.01562 0.00000 0.00000 20 4PZ 0.10554 0.00000 0.00000 -0.00171 0.00574 21 5PX 0.00000 0.03430 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 0.03430 0.00000 0.00000 23 5PZ 0.04176 0.00000 0.00000 0.00065 -0.00046 24 6D 0 0.00539 0.00000 0.00000 0.00007 0.00015 25 6D+1 0.00000 0.00070 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00070 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 29 3 O 1S -0.00257 0.00000 0.00000 -0.00055 -0.00205 30 2S 0.02740 0.00000 0.00000 0.01092 0.01214 31 3S 0.00037 0.00000 0.00000 0.02046 0.00599 32 4PX 0.00000 0.01562 0.00000 0.00000 0.00000 33 4PY 0.00000 0.00000 0.01562 0.00000 0.00000 34 4PZ 0.10554 0.00000 0.00000 -0.00171 0.00574 35 5PX 0.00000 0.03430 0.00000 0.00000 0.00000 36 5PY 0.00000 0.00000 0.03430 0.00000 0.00000 37 5PZ 0.04176 0.00000 0.00000 0.00065 -0.00046 38 6D 0 0.00539 0.00000 0.00000 0.00007 0.00015 39 6D+1 0.00000 0.00070 0.00000 0.00000 0.00000 40 6D-1 0.00000 0.00000 0.00070 0.00000 0.00000 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 6D+1 0.02002 12 6D-1 0.00000 0.02002 13 6D+2 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 O 1S 0.00000 0.00000 0.00000 0.00000 2.08920 16 2S 0.00000 0.00000 0.00000 0.00000 -0.04090 17 3S 0.00000 0.00000 0.00000 0.00000 -0.04299 18 4PX 0.02495 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 0.02495 0.00000 0.00000 0.00000 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5PX 0.02529 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 0.02529 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 0.00102 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00102 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 29 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 2S 0.00000 0.00000 0.00000 0.00000 0.00000 31 3S 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PX 0.02495 0.00000 0.00000 0.00000 0.00000 33 4PY 0.00000 0.02495 0.00000 0.00000 0.00000 34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5PX 0.02529 0.00000 0.00000 0.00000 0.00000 36 5PY 0.00000 0.02529 0.00000 0.00000 0.00000 37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00002 38 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 39 6D+1 0.00102 0.00000 0.00000 0.00000 0.00000 40 6D-1 0.00000 0.00102 0.00000 0.00000 0.00000 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2S 0.45604 17 3S 0.38142 0.54914 18 4PX 0.00000 0.00000 0.65886 19 4PY 0.00000 0.00000 0.00000 0.65886 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.55219 21 5PX 0.00000 0.00000 0.22604 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.22604 0.00000 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.14506 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 29 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 2S 0.00000 0.00013 0.00000 0.00000 0.00000 31 3S 0.00013 0.00244 0.00000 0.00000 -0.00035 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4PZ 0.00000 -0.00035 0.00000 0.00000 -0.00003 35 5PX 0.00000 0.00000 -0.00093 0.00000 0.00000 36 5PY 0.00000 0.00000 0.00000 -0.00093 0.00000 37 5PZ -0.00029 -0.00207 0.00000 0.00000 -0.00142 38 6D 0 0.00000 -0.00003 0.00000 0.00000 0.00000 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 5PX 0.31072 22 5PY 0.00000 0.31072 23 5PZ 0.00000 0.00000 0.15680 24 6D 0 0.00000 0.00000 0.00000 0.00235 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00202 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 29 3 O 1S 0.00000 0.00000 0.00002 0.00000 0.00000 30 2S 0.00000 0.00000 -0.00029 0.00000 0.00000 31 3S 0.00000 0.00000 -0.00207 -0.00003 0.00000 32 4PX -0.00093 0.00000 0.00000 0.00000 0.00000 33 4PY 0.00000 -0.00093 0.00000 0.00000 0.00000 34 4PZ 0.00000 0.00000 -0.00142 0.00000 0.00000 35 5PX -0.00810 0.00000 0.00000 0.00000 0.00003 36 5PY 0.00000 -0.00810 0.00000 0.00000 0.00000 37 5PZ 0.00000 0.00000 -0.00256 -0.00004 0.00000 38 6D 0 0.00000 0.00000 -0.00004 0.00000 0.00000 39 6D+1 0.00003 0.00000 0.00000 0.00000 0.00000 40 6D-1 0.00000 0.00003 0.00000 0.00000 0.00000 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 6D-1 0.00202 27 6D+2 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 29 3 O 1S 0.00000 0.00000 0.00000 2.08920 30 2S 0.00000 0.00000 0.00000 -0.04090 0.45604 31 3S 0.00000 0.00000 0.00000 -0.04299 0.38142 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 5PY 0.00003 0.00000 0.00000 0.00000 0.00000 37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3S 0.54914 32 4PX 0.00000 0.65886 33 4PY 0.00000 0.00000 0.65886 34 4PZ 0.00000 0.00000 0.00000 0.55219 35 5PX 0.00000 0.22604 0.00000 0.00000 0.31072 36 5PY 0.00000 0.00000 0.22604 0.00000 0.00000 37 5PZ 0.00000 0.00000 0.00000 0.14506 0.00000 38 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 5PY 0.31072 37 5PZ 0.00000 0.15680 38 6D 0 0.00000 0.00000 0.00235 39 6D+1 0.00000 0.00000 0.00000 0.00202 40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00202 41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 41 6D+2 0.00000 42 6D-2 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 C 1S 1.99871 0.99935 0.99935 0.00000 2 2S 0.73283 0.36642 0.36642 0.00000 3 3S 0.19177 0.09589 0.09589 0.00000 4 4PX 0.48910 0.24455 0.24455 0.00000 5 4PY 0.48910 0.24455 0.24455 0.00000 6 4PZ 0.84262 0.42131 0.42131 0.00000 7 5PX 0.19426 0.09713 0.09713 0.00000 8 5PY 0.19426 0.09713 0.09713 0.00000 9 5PZ 0.04933 0.02466 0.02466 0.00000 10 6D 0 0.05096 0.02548 0.02548 0.00000 11 6D+1 0.12255 0.06127 0.06127 0.00000 12 6D-1 0.12255 0.06127 0.06127 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 O 1S 1.99899 0.99949 0.99949 0.00000 16 2S 0.85890 0.42945 0.42945 0.00000 17 3S 0.88942 0.44471 0.44471 0.00000 18 4PX 0.95223 0.47612 0.47612 0.00000 19 4PY 0.95223 0.47612 0.47612 0.00000 20 4PZ 0.87490 0.43745 0.43745 0.00000 21 5PX 0.63731 0.31865 0.31865 0.00000 22 5PY 0.63731 0.31865 0.31865 0.00000 23 5PZ 0.43297 0.21648 0.21648 0.00000 24 6D 0 0.01172 0.00586 0.00586 0.00000 25 6D+1 0.00750 0.00375 0.00375 0.00000 26 6D-1 0.00750 0.00375 0.00375 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 29 3 O 1S 1.99899 0.99949 0.99949 0.00000 30 2S 0.85890 0.42945 0.42945 0.00000 31 3S 0.88942 0.44471 0.44471 0.00000 32 4PX 0.95223 0.47612 0.47612 0.00000 33 4PY 0.95223 0.47612 0.47612 0.00000 34 4PZ 0.87490 0.43745 0.43745 0.00000 35 5PX 0.63731 0.31865 0.31865 0.00000 36 5PY 0.63731 0.31865 0.31865 0.00000 37 5PZ 0.43297 0.21648 0.21648 0.00000 38 6D 0 0.01172 0.00586 0.00586 0.00000 39 6D+1 0.00750 0.00375 0.00375 0.00000 40 6D-1 0.00750 0.00375 0.00375 0.00000 41 6D+2 0.00000 0.00000 0.00000 0.00000 42 6D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 3 1 C 3.976469 0.750786 0.750786 2 O 0.750786 7.538254 -0.028060 3 O 0.750786 -0.028060 7.538254 Atomic-Atomic Spin Densities. 1 2 3 1 C 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 C 0.521959 0.000000 2 O -0.260980 0.000000 3 O -0.260980 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.521959 0.000000 2 O -0.260980 0.000000 3 O -0.260980 0.000000 Electronic spatial extent (au): = 113.6502 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5343 YY= -14.5343 ZZ= -19.8696 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7784 YY= 1.7784 ZZ= -3.5569 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.4576 YYYY= -10.4576 ZZZZ= -101.5999 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.4859 XXZZ= -18.2382 YYZZ= -18.2382 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.824738077283D+01 E-N=-5.595463050431D+02 KE= 1.873416547598D+02 Symmetry AG KE= 1.013635173080D+02 Symmetry B1G KE= 1.403532473456D-33 Symmetry B2G KE= 4.689436232325D+00 Symmetry B3G KE= 4.689436232325D+00 Symmetry AU KE= 1.503675362517D-34 Symmetry B1U KE= 6.926615681851D+01 Symmetry B2U KE= 3.666554084338D+00 Symmetry B3U KE= 3.666554084338D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -20.651995 29.201224 2 (SGG)--O -20.651962 29.200947 3 (SGG)--O -11.470138 16.027922 4 (SGG)--O -1.528280 2.757357 5 (SGU)--O -1.474595 2.857750 6 (SGG)--O -0.794933 2.695533 7 (SGU)--O -0.736399 2.574105 8 (PIU)--O -0.707525 1.833277 9 (PIU)--O -0.707525 1.833277 10 (PIG)--O -0.536128 2.344718 11 (PIG)--O -0.536128 2.344718 12 (PIU)--V 0.215089 2.073009 13 (PIU)--V 0.215089 2.073009 14 (SGG)--V 0.250893 1.627431 15 (SGU)--V 0.487595 1.106593 16 (PIU)--V 0.601678 1.828852 17 (PIU)--V 0.601678 1.828852 18 (SGG)--V 0.768430 3.138164 19 (SGU)--V 0.986141 2.656363 20 (SGG)--V 1.049279 2.290491 21 (PIG)--V 1.124254 2.878147 22 (PIG)--V 1.124254 2.878147 23 (DLTG)--V 1.255229 1.925760 24 (DLTG)--V 1.255229 1.925760 25 (PIU)--V 1.375658 3.711929 26 (PIU)--V 1.375658 3.711929 27 (SGU)--V 1.453673 5.438522 28 (PIG)--V 1.575872 3.235605 29 (PIG)--V 1.575872 3.235605 30 (SGG)--V 1.863404 3.814770 31 (SGU)--V 2.323740 4.551204 32 (DLTU)--V 2.872516 4.147645 33 (DLTU)--V 2.872516 4.147645 34 (DLTG)--V 3.012449 4.264037 35 (DLTG)--V 3.012449 4.264037 36 (SGG)--V 3.109046 6.489562 37 (PIU)--V 3.117203 4.582678 38 (PIU)--V 3.117203 4.582678 39 (SGG)--V 3.757700 5.632379 40 (PIG)--V 3.871180 5.212370 41 (PIG)--V 3.871180 5.212370 42 (SGU)--V 3.927756 6.033513 Total kinetic energy from orbitals= 1.873416547598D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 O(17) 0.00000 0.00000 0.00000 0.00000 3 O(17) 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 3 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 3 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 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 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 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 3 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 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Mar 25 23:52:58 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1O2\LOOS\25-Mar-2019\0\ \#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\C\O,1,1.16287946\X,1,1 .,2,90.\O,1,1.16287946,3,90.,2,180.,0\\Version=ES64L-G09RevD.01\State= 1-SGG\HF=-187.650554\MP2=-188.1327574\MP3=-188.1189299\PUHF=-187.65055 4\PMP2-0=-188.1327574\MP4SDQ=-188.1327887\CCSD=-188.1296389\CCSD(T)=-1 88.1477187\RMSD=7.141e-09\PG=D*H [O(C1),C*(O1.O1)]\\@ EDUCATION DOESN'T COST ... IT PAYS! -- POSTMARK, UNIV. OF MISSISSIPPI, DEC 78 Job cpu time: 0 days 0 hours 0 minutes 45.9 seconds. File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 25 23:52:58 2019.