Entering Gaussian System, Link 0=g09 Input=C2_vdz.inp Output=C2_vdz.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42372/Gau-42258.inp" -scrdir="/mnt/beegfs/tmpdir/42372/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 42259. 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 1-Apr-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 Apr 1 17:19:09 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 CC Variables: CC 1.2425 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= 12 12 AtmWgt= 12.0000000 12.0000000 NucSpn= 0 0 AtZEff= 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 AtZNuc= 6.0000000 6.0000000 Leave Link 101 at Mon Apr 1 17:19:09 2019, MaxMem= 33554432 cpu: 0.2 (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 6 0 0.000000 0.000000 1.242500 --------------------------------------------------------------------- Stoichiometry C2 Framework group D*H[C*(C.C)] 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 0.621250 2 6 0 0.000000 0.000000 -0.621250 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 54.5598479 54.5598479 Leave Link 202 at Mon Apr 1 17:19:10 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 C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.173992360055 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 1.173992360055 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 1.173992360055 0.1596000000D+00 0.1000000000D+01 Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 1.173992360055 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 1.173992360055 0.1517000000D+00 0.1000000000D+01 Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 1.173992360055 0.5500000000D+00 0.1000000000D+01 Atom C2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 -1.173992360055 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 -1.173992360055 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 -1.173992360055 0.1596000000D+00 0.1000000000D+01 Atom C2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 -1.173992360055 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 -1.173992360055 0.1517000000D+00 0.1000000000D+01 Atom C2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 -1.173992360055 0.5500000000D+00 0.1000000000D+01 There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 7 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 7 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 28 basis functions, 66 primitive gaussians, 30 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 15.3322973917 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= 1 SFac= 4.00D+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 Apr 1 17:19:10 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= 28 RedAO= T EigKep= 7.12D-03 NBF= 7 1 3 3 1 7 3 3 NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 7 1 3 3 1 7 3 3 Leave Link 302 at Mon Apr 1 17:19:10 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Apr 1 17:19:10 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.52D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+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= -75.4388278780731 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) Virtual (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (SGU) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) The electronic state of the initial guess is 1-SGG. Leave Link 401 at Mon Apr 1 17:19:10 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=942523. IVT= 21794 IEndB= 21794 NGot= 33554432 MDV= 33507269 LenX= 33507269 LenY= 33505928 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= -75.3272916423799 DIIS: error= 5.19D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -75.3272916423799 IErMin= 1 ErrMin= 5.19D-02 ErrMax= 5.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-02 BMatP= 5.33D-02 IDIUse=3 WtCom= 4.81D-01 WtEn= 5.19D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.315 Goal= None Shift= 0.000 GapD= 0.315 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=6.67D-03 MaxDP=3.97D-02 OVMax= 1.22D-01 Cycle 2 Pass 1 IDiag 1: E= -75.3553168018982 Delta-E= -0.028025159518 Rises=F Damp=T DIIS: error= 2.85D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -75.3553168018982 IErMin= 2 ErrMin= 2.85D-02 ErrMax= 2.85D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-02 BMatP= 5.33D-02 IDIUse=3 WtCom= 7.15D-01 WtEn= 2.85D-01 Coeff-Com: -0.833D+00 0.183D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.595D+00 0.160D+01 Gap= 0.337 Goal= None Shift= 0.000 RMSDP=3.01D-03 MaxDP=2.34D-02 DE=-2.80D-02 OVMax= 1.94D-02 Cycle 3 Pass 1 IDiag 1: E= -75.3858882055378 Delta-E= -0.030571403640 Rises=F Damp=F DIIS: error= 6.59D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -75.3858882055378 IErMin= 3 ErrMin= 6.59D-03 ErrMax= 6.59D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-04 BMatP= 1.34D-02 IDIUse=3 WtCom= 9.34D-01 WtEn= 6.59D-02 Coeff-Com: 0.250D+00-0.583D+00 0.133D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.234D+00-0.545D+00 0.131D+01 Gap= 0.345 Goal= None Shift= 0.000 RMSDP=1.01D-03 MaxDP=7.07D-03 DE=-3.06D-02 OVMax= 1.94D-02 Cycle 4 Pass 1 IDiag 1: E= -75.3868316370304 Delta-E= -0.000943431493 Rises=F Damp=F DIIS: error= 1.55D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -75.3868316370304 IErMin= 4 ErrMin= 1.55D-03 ErrMax= 1.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-05 BMatP= 3.57D-04 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.55D-02 Coeff-Com: 0.919D-02 0.591D-03-0.393D+00 0.138D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.905D-02 0.582D-03-0.387D+00 0.138D+01 Gap= 0.348 Goal= None Shift= 0.000 RMSDP=4.44D-04 MaxDP=3.91D-03 DE=-9.43D-04 OVMax= 6.32D-03 Cycle 5 Pass 1 IDiag 1: E= -75.3869022828769 Delta-E= -0.000070645847 Rises=F Damp=F DIIS: error= 4.48D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -75.3869022828769 IErMin= 5 ErrMin= 4.48D-05 ErrMax= 4.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-08 BMatP= 2.64D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.307D-02 0.235D-02 0.792D-01-0.309D+00 0.123D+01 Coeff: -0.307D-02 0.235D-02 0.792D-01-0.309D+00 0.123D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=3.15D-05 MaxDP=3.89D-04 DE=-7.06D-05 OVMax= 1.91D-04 Cycle 6 Pass 1 IDiag 1: E= -75.3869023770764 Delta-E= -0.000000094199 Rises=F Damp=F DIIS: error= 4.35D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -75.3869023770764 IErMin= 6 ErrMin= 4.35D-06 ErrMax= 4.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-10 BMatP= 4.26D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-03 0.246D-03-0.107D-01 0.402D-01-0.216D+00 0.119D+01 Coeff: 0.126D-03 0.246D-03-0.107D-01 0.402D-01-0.216D+00 0.119D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=1.18D-06 MaxDP=1.10D-05 DE=-9.42D-08 OVMax= 1.22D-05 Cycle 7 Pass 1 IDiag 1: E= -75.3869023778647 Delta-E= -0.000000000788 Rises=F Damp=F DIIS: error= 6.57D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -75.3869023778647 IErMin= 7 ErrMin= 6.57D-07 ErrMax= 6.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.45D-12 BMatP= 4.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.331D-04-0.127D-03 0.133D-02-0.469D-02 0.333D-01-0.292D+00 Coeff-Com: 0.126D+01 Coeff: 0.331D-04-0.127D-03 0.133D-02-0.469D-02 0.333D-01-0.292D+00 Coeff: 0.126D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=7.79D-07 MaxDP=8.06D-06 DE=-7.88D-10 OVMax= 2.79D-06 Cycle 8 Pass 1 IDiag 1: E= -75.3869023778798 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 4.00D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -75.3869023778798 IErMin= 8 ErrMin= 4.00D-08 ErrMax= 4.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-14 BMatP= 5.45D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.582D-05 0.201D-04-0.175D-03 0.601D-03-0.512D-02 0.509D-01 Coeff-Com: -0.263D+00 0.122D+01 Coeff: -0.582D-05 0.201D-04-0.175D-03 0.601D-03-0.512D-02 0.509D-01 Coeff: -0.263D+00 0.122D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=6.21D-08 MaxDP=6.74D-07 DE=-1.50D-11 OVMax= 1.41D-07 Cycle 9 Pass 1 IDiag 1: E= -75.3869023778798 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.60D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -75.3869023778798 IErMin= 9 ErrMin= 2.60D-09 ErrMax= 2.60D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.42D-17 BMatP= 4.19D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.453D-06-0.172D-05 0.160D-04-0.558D-04 0.492D-03-0.492D-02 Coeff-Com: 0.255D-01-0.132D+00 0.111D+01 Coeff: 0.453D-06-0.172D-05 0.160D-04-0.558D-04 0.492D-03-0.492D-02 Coeff: 0.255D-01-0.132D+00 0.111D+01 Gap= 0.349 Goal= None Shift= 0.000 RMSDP=3.27D-10 MaxDP=1.97D-09 DE=-2.84D-14 OVMax= 6.36D-09 SCF Done: E(ROHF) = -75.3869023779 A.U. after 9 cycles NFock= 9 Conv=0.33D-09 -V/T= 2.0004 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.535686280347D+01 PE=-2.063653357300D+02 EE= 4.028927315692D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Apr 1 17:19:11 2019, MaxMem= 33554432 cpu: 0.3 (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= 6.67D+03 ExpMxC= 2.28D+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 1.38D-04 Largest core mixing into a valence orbital is 8.53D-05 Largest valence mixing into a core orbital is 1.38D-04 Largest core mixing into a valence orbital is 8.53D-05 Range of M.O.s used for correlation: 3 28 NBasis= 28 NAE= 6 NBE= 6 NFC= 2 NFV= 0 NROrb= 26 NOA= 4 NOB= 4 NVA= 22 NVB= 22 Singles contribution to E2= -0.2457823975D-17 Leave Link 801 at Mon Apr 1 17:19:11 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= 4 LenV= 33371009 LASXX= 3923 LTotXX= 3923 LenRXX= 8548 LTotAB= 4625 MaxLAS= 29328 LenRXY= 0 NonZer= 12471 LenScr= 720896 LnRSAI= 29328 LnScr1= 720896 LExtra= 0 Total= 1479668 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 4. (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= 4 LenV= 33371009 LASXX= 3923 LTotXX= 3923 LenRXX= 7246 LTotAB= 3323 MaxLAS= 29328 LenRXY= 0 NonZer= 11169 LenScr= 720896 LnRSAI= 29328 LnScr1= 720896 LExtra= 0 Total= 1478366 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 4. (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 = 0.2443944602D-01 E2= -0.3960315343D-01 alpha-beta T2 = 0.1509839228D+00 E2= -0.2315661554D+00 beta-beta T2 = 0.2443944602D-01 E2= -0.3960315343D-01 ANorm= 0.1095382497D+01 E2 = -0.3107724623D+00 EUMP2 = -0.75697674840148D+02 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.75386902378D+02 E(PMP2)= -0.75697674840D+02 Leave Link 804 at Mon Apr 1 17:19:12 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=906303. 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= 44 NAB= 16 NAA= 6 NBB= 6. DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. MP4(R+Q)= -0.22592014D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 1.0289933D-01 conv= 1.00D-05. RLE energy= -0.3012863763 E3= 0.32376772D-01 EROMP3= -0.75665298068D+02 E4(SDQ)= -0.36445408D-01 ROMP4(SDQ)= -0.75701743476D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.30098770 E(Corr)= -75.687890082 NORM(A)= 0.10887948D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 6.7717527D-01 conv= 1.00D-05. RLE energy= -0.2954428163 DE(Corr)= -0.26790719 E(CORR)= -75.654809571 Delta= 3.31D-02 NORM(A)= 0.10849179D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 5.5438313D-01 conv= 1.00D-05. RLE energy= -0.2994562983 DE(Corr)= -0.27394201 E(CORR)= -75.660844385 Delta=-6.03D-03 NORM(A)= 0.10908643D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 3.9386280D-01 conv= 1.00D-05. RLE energy= -0.3147859419 DE(Corr)= -0.28336092 E(CORR)= -75.670263295 Delta=-9.42D-03 NORM(A)= 0.12052471D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 5.1968266D-01 conv= 1.00D-05. RLE energy= -0.3150566023 DE(Corr)= -0.34658000 E(CORR)= -75.733482379 Delta=-6.32D-02 NORM(A)= 0.11322047D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.6336795D-01 conv= 1.00D-05. RLE energy= -0.3120841073 DE(Corr)= -0.30236555 E(CORR)= -75.689267930 Delta= 4.42D-02 NORM(A)= 0.11426434D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 6.5454571D-03 conv= 1.00D-05. RLE energy= -0.3119993683 DE(Corr)= -0.31198604 E(CORR)= -75.698888419 Delta=-9.62D-03 NORM(A)= 0.11432689D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 3.3028779D-03 conv= 1.00D-05. RLE energy= -0.3122959422 DE(Corr)= -0.31224954 E(CORR)= -75.699151915 Delta=-2.63D-04 NORM(A)= 0.11436790D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.4724422D-03 conv= 1.00D-05. RLE energy= -0.3121844555 DE(Corr)= -0.31221781 E(CORR)= -75.699120186 Delta= 3.17D-05 NORM(A)= 0.11435900D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 9.0610108D-04 conv= 1.00D-05. RLE energy= -0.3122342583 DE(Corr)= -0.31225105 E(CORR)= -75.699153431 Delta=-3.32D-05 NORM(A)= 0.11435839D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 2.6294835D-04 conv= 1.00D-05. RLE energy= -0.3122248875 DE(Corr)= -0.31222768 E(CORR)= -75.699130056 Delta= 2.34D-05 NORM(A)= 0.11435566D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 9.6738654D-05 conv= 1.00D-05. RLE energy= -0.3122228572 DE(Corr)= -0.31222504 E(CORR)= -75.699127418 Delta= 2.64D-06 NORM(A)= 0.11435540D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 3.7741007D-05 conv= 1.00D-05. RLE energy= -0.3122274296 DE(Corr)= -0.31222585 E(CORR)= -75.699128228 Delta=-8.11D-07 NORM(A)= 0.11435615D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.0675269D-05 conv= 1.00D-05. RLE energy= -0.3122266460 DE(Corr)= -0.31222652 E(CORR)= -75.699128894 Delta=-6.66D-07 NORM(A)= 0.11435617D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 3.4950816D-06 conv= 1.00D-05. RLE energy= -0.3122271032 DE(Corr)= -0.31222697 E(CORR)= -75.699129349 Delta=-4.55D-07 NORM(A)= 0.11435626D+01 Iteration Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.0054087D-06 conv= 1.00D-05. RLE energy= -0.3122270578 DE(Corr)= -0.31222704 E(CORR)= -75.699129415 Delta=-6.56D-08 NORM(A)= 0.11435626D+01 CI/CC converged in 16 iterations to DelEn=-6.56D-08 Conv= 1.00D-07 ErrA1= 1.01D-06 Conv= 1.00D-05 Dominant configurations: *********************** Spin Case I J A B Value ABAB 4 4 7 7 -0.313479D+00 ABAB 5 5 9 9 -0.104043D+00 ABAB 6 6 8 8 -0.104043D+00 Largest amplitude= 3.13D-01 Time for triples= 6.19 seconds. T4(CCSD)= -0.31595987D-01 T5(CCSD)= 0.41840104D-02 CCSD(T)= -0.75726541392D+02 Discarding MO integrals. Leave Link 913 at Mon Apr 1 17:19:39 2019, MaxMem= 33554432 cpu: 11.3 (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 (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) Virtual (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (SGU) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -11.36493 -11.36268 -1.06162 -0.51586 -0.45494 Alpha occ. eigenvalues -- -0.45494 Alpha virt. eigenvalues -- -0.10634 0.16520 0.16520 0.39512 0.59209 Alpha virt. eigenvalues -- 0.62991 0.62991 0.73047 0.76755 0.76755 Alpha virt. eigenvalues -- 0.93257 1.21784 1.21784 1.25307 1.37060 Alpha virt. eigenvalues -- 1.37060 1.63045 1.63045 2.03808 2.10053 Alpha virt. eigenvalues -- 2.10053 2.40513 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -11.36493 -11.36268 -1.06162 -0.51586 -0.45494 1 1 C 1S 0.70502 0.70572 -0.16213 -0.13752 0.00000 2 2S 0.01015 0.01127 0.34491 0.32800 0.00000 3 3S -0.00180 -0.00902 0.21255 0.43126 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.43052 6 4PZ -0.00030 -0.00081 -0.16723 0.18875 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.24387 9 5PZ 0.00002 0.00297 -0.01843 0.12652 0.00000 10 6D 0 0.00022 0.00012 0.02076 -0.00751 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 -0.03919 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 0.70502 -0.70572 -0.16213 0.13752 0.00000 16 2S 0.01015 -0.01127 0.34491 -0.32800 0.00000 17 3S -0.00180 0.00902 0.21255 -0.43126 0.00000 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 0.00000 0.00000 0.43052 20 4PZ 0.00030 -0.00081 0.16723 0.18875 0.00000 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.00000 0.24387 23 5PZ -0.00002 0.00297 0.01843 0.12652 0.00000 24 6D 0 0.00022 -0.00012 0.02076 0.00751 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 0.03919 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 (PIU)--O (SGG)--V (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- -0.45494 -0.10634 0.16520 0.16520 0.39512 1 1 C 1S 0.00000 -0.02970 0.00000 0.00000 -0.09779 2 2S 0.00000 0.02484 0.00000 0.00000 0.14031 3 3S 0.00000 0.36669 0.00000 0.00000 4.57788 4 4PX 0.43052 0.00000 0.00000 0.39094 0.00000 5 4PY 0.00000 0.00000 0.39094 0.00000 0.00000 6 4PZ 0.00000 0.42083 0.00000 0.00000 0.01207 7 5PX 0.24387 0.00000 0.00000 0.76359 0.00000 8 5PY 0.00000 0.00000 0.76359 0.00000 0.00000 9 5PZ 0.00000 0.31138 0.00000 0.00000 -2.83884 10 6D 0 0.00000 -0.00902 0.00000 0.00000 0.08546 11 6D+1 -0.03919 0.00000 0.00000 0.02698 0.00000 12 6D-1 0.00000 0.00000 0.02698 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 -0.02970 0.00000 0.00000 0.09779 16 2S 0.00000 0.02484 0.00000 0.00000 -0.14031 17 3S 0.00000 0.36669 0.00000 0.00000 -4.57788 18 4PX 0.43052 0.00000 0.00000 -0.39094 0.00000 19 4PY 0.00000 0.00000 -0.39094 0.00000 0.00000 20 4PZ 0.00000 -0.42083 0.00000 0.00000 0.01207 21 5PX 0.24387 0.00000 0.00000 -0.76359 0.00000 22 5PY 0.00000 0.00000 -0.76359 0.00000 0.00000 23 5PZ 0.00000 -0.31138 0.00000 0.00000 -2.83884 24 6D 0 0.00000 -0.00902 0.00000 0.00000 -0.08546 25 6D+1 0.03919 0.00000 0.00000 0.02698 0.00000 26 6D-1 0.00000 0.00000 0.02698 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 (SGG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V Eigenvalues -- 0.59209 0.62991 0.62991 0.73047 0.76755 1 1 C 1S 0.03029 0.00000 0.00000 -0.02734 0.00000 2 2S 0.17979 0.00000 0.00000 1.06137 0.00000 3 3S 0.08774 0.00000 0.00000 -0.91370 0.00000 4 4PX 0.00000 0.00000 0.63006 0.00000 0.00000 5 4PY 0.00000 0.63006 0.00000 0.00000 -0.74828 6 4PZ -0.53003 0.00000 0.00000 0.24941 0.00000 7 5PX 0.00000 0.00000 -0.62202 0.00000 0.00000 8 5PY 0.00000 -0.62202 0.00000 0.00000 1.19973 9 5PZ 0.99288 0.00000 0.00000 -0.05832 0.00000 10 6D 0 0.03687 0.00000 0.00000 0.08529 0.00000 11 6D+1 0.00000 0.00000 -0.10218 0.00000 0.00000 12 6D-1 0.00000 -0.10218 0.00000 0.00000 -0.12308 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 0.03029 0.00000 0.00000 -0.02734 0.00000 16 2S 0.17979 0.00000 0.00000 1.06137 0.00000 17 3S 0.08774 0.00000 0.00000 -0.91370 0.00000 18 4PX 0.00000 0.00000 0.63006 0.00000 0.00000 19 4PY 0.00000 0.63006 0.00000 0.00000 0.74828 20 4PZ 0.53003 0.00000 0.00000 -0.24941 0.00000 21 5PX 0.00000 0.00000 -0.62202 0.00000 0.00000 22 5PY 0.00000 -0.62202 0.00000 0.00000 -1.19973 23 5PZ -0.99288 0.00000 0.00000 0.05832 0.00000 24 6D 0 0.03687 0.00000 0.00000 0.08529 0.00000 25 6D+1 0.00000 0.00000 0.10218 0.00000 0.00000 26 6D-1 0.00000 0.10218 0.00000 0.00000 -0.12308 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 (PIG)--V (SGU)--V (DLTG)-- (DLTG)-- (SGU)--V Eigenvalues -- 0.76755 0.93257 1.21784 1.21784 1.25307 1 1 C 1S 0.00000 -0.05729 0.00000 0.00000 -0.00618 2 2S 0.00000 -0.41506 0.00000 0.00000 -1.41382 3 3S 0.00000 1.77784 0.00000 0.00000 6.80796 4 4PX -0.74828 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00000 -0.68191 0.00000 0.00000 0.08065 7 5PX 1.19973 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 5PZ 0.00000 -0.39015 0.00000 0.00000 -2.92145 10 6D 0 0.00000 -0.29482 0.00000 0.00000 0.34129 11 6D+1 -0.12308 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 0.64030 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.64030 0.00000 15 2 C 1S 0.00000 0.05729 0.00000 0.00000 0.00618 16 2S 0.00000 0.41506 0.00000 0.00000 1.41382 17 3S 0.00000 -1.77784 0.00000 0.00000 -6.80796 18 4PX 0.74828 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 4PZ 0.00000 -0.68191 0.00000 0.00000 0.08065 21 5PX -1.19973 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 5PZ 0.00000 -0.39015 0.00000 0.00000 -2.92145 24 6D 0 0.00000 0.29482 0.00000 0.00000 -0.34129 25 6D+1 -0.12308 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 0.64030 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.64030 0.00000 21 22 23 24 25 (PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.37060 1.37060 1.63045 1.63045 2.03808 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.09835 2 2S 0.00000 0.00000 0.00000 0.00000 -0.85286 3 3S 0.00000 0.00000 0.00000 0.00000 0.39109 4 4PX 0.31704 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.31704 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.31908 7 5PX -0.08812 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 -0.08812 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 -0.63139 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.91475 11 6D+1 0.59971 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.59971 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.80042 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.80042 0.00000 15 2 C 1S 0.00000 0.00000 0.00000 0.00000 -0.09835 16 2S 0.00000 0.00000 0.00000 0.00000 -0.85286 17 3S 0.00000 0.00000 0.00000 0.00000 0.39109 18 4PX 0.31704 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 0.31704 0.00000 0.00000 0.00000 20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.31908 21 5PX -0.08812 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 -0.08812 0.00000 0.00000 0.00000 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.63139 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.91475 25 6D+1 -0.59971 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 -0.59971 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 -0.80042 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 -0.80042 0.00000 26 27 28 (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- 2.10053 2.10053 2.40513 1 1 C 1S 0.00000 0.00000 0.00494 2 2S 0.00000 0.00000 0.81427 3 3S 0.00000 0.00000 3.04633 4 4PX 0.00000 -0.38396 0.00000 5 4PY -0.38396 0.00000 0.00000 6 4PZ 0.00000 0.00000 -1.34258 7 5PX 0.00000 -0.51930 0.00000 8 5PY -0.51930 0.00000 0.00000 9 5PZ 0.00000 0.00000 -1.44494 10 6D 0 0.00000 0.00000 1.17562 11 6D+1 0.00000 1.19661 0.00000 12 6D-1 1.19661 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 -0.00494 16 2S 0.00000 0.00000 -0.81427 17 3S 0.00000 0.00000 -3.04633 18 4PX 0.00000 0.38396 0.00000 19 4PY 0.38396 0.00000 0.00000 20 4PZ 0.00000 0.00000 -1.34258 21 5PX 0.00000 0.51930 0.00000 22 5PY 0.51930 0.00000 0.00000 23 5PZ 0.00000 0.00000 -1.44494 24 6D 0 0.00000 0.00000 -1.17562 25 6D+1 0.00000 1.19661 0.00000 26 6D-1 1.19661 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 C 1S 1.04028 2 2S -0.08591 0.22678 3 3S -0.10140 0.21465 0.23125 4 4PX 0.00000 0.00000 0.00000 0.18535 5 4PY 0.00000 0.00000 0.00000 0.00000 0.18535 6 4PZ 0.00037 0.00422 0.04586 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.10499 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.10499 9 5PZ -0.01230 0.03518 0.05062 0.00000 0.00000 10 6D 0 -0.00210 0.00470 0.00117 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 -0.01687 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01687 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 0.00638 -0.01161 0.02994 0.00000 0.00000 16 2S -0.01161 0.01135 -0.06806 0.00000 0.00000 17 3S 0.02994 -0.06806 -0.14089 0.00000 0.00000 18 4PX 0.00000 0.00000 0.00000 0.18535 0.00000 19 4PY 0.00000 0.00000 0.00000 0.00000 0.18535 20 4PZ -0.05343 0.11958 0.11695 0.00000 0.00000 21 5PX 0.00000 0.00000 0.00000 0.10499 0.00000 22 5PY 0.00000 0.00000 0.00000 0.00000 0.10499 23 5PZ -0.01830 0.04789 0.05846 0.00000 0.00000 24 6D 0 -0.00433 0.00963 0.00765 0.00000 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.01687 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.01687 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 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0.00000 0.00000 0.10499 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.10499 0.00000 23 5PZ -0.03518 -0.05062 0.00000 0.00000 0.02696 24 6D 0 0.00470 0.00117 0.00000 0.00000 0.00489 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 21 22 23 24 25 21 5PX 0.05947 22 5PY 0.00000 0.05947 23 5PZ 0.00000 0.00000 0.01636 24 6D 0 0.00000 0.00000 0.00133 0.00049 25 6D+1 0.00956 0.00000 0.00000 0.00000 0.00154 26 6D-1 0.00000 0.00956 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 0.00154 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 C 1S 1.04028 2 2S -0.08591 0.22678 3 3S -0.10140 0.21465 0.23125 4 4PX 0.00000 0.00000 0.00000 0.18535 5 4PY 0.00000 0.00000 0.00000 0.00000 0.18535 6 4PZ 0.00037 0.00422 0.04586 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.10499 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.10499 9 5PZ -0.01230 0.03518 0.05062 0.00000 0.00000 10 6D 0 -0.00210 0.00470 0.00117 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 -0.01687 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01687 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 0.00638 -0.01161 0.02994 0.00000 0.00000 16 2S -0.01161 0.01135 -0.06806 0.00000 0.00000 17 3S 0.02994 -0.06806 -0.14089 0.00000 0.00000 18 4PX 0.00000 0.00000 0.00000 0.18535 0.00000 19 4PY 0.00000 0.00000 0.00000 0.00000 0.18535 20 4PZ -0.05343 0.11958 0.11695 0.00000 0.00000 21 5PX 0.00000 0.00000 0.00000 0.10499 0.00000 22 5PY 0.00000 0.00000 0.00000 0.00000 0.10499 23 5PZ -0.01830 0.04789 0.05846 0.00000 0.00000 24 6D 0 -0.00433 0.00963 0.00765 0.00000 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.01687 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.01687 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 0.06359 7 5PX 0.00000 0.05947 8 5PY 0.00000 0.00000 0.05947 9 5PZ 0.02696 0.00000 0.00000 0.01636 10 6D 0 -0.00489 0.00000 0.00000 -0.00133 0.00049 11 6D+1 0.00000 -0.00956 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 -0.00956 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 0.05343 0.00000 0.00000 0.01830 -0.00433 16 2S -0.11958 0.00000 0.00000 -0.04789 0.00963 17 3S -0.11695 0.00000 0.00000 -0.05846 0.00765 18 4PX 0.00000 0.10499 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 0.10499 0.00000 0.00000 20 4PZ 0.00766 0.00000 0.00000 0.02080 0.00205 21 5PX 0.00000 0.05947 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 0.05947 0.00000 0.00000 23 5PZ 0.02080 0.00000 0.00000 0.01568 -0.00057 24 6D 0 -0.00205 0.00000 0.00000 0.00057 0.00037 25 6D+1 0.00000 0.00956 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00956 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 0.00154 12 6D-1 0.00000 0.00154 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 1.04028 16 2S 0.00000 0.00000 0.00000 0.00000 -0.08591 17 3S 0.00000 0.00000 0.00000 0.00000 -0.10140 18 4PX -0.01687 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 -0.01687 0.00000 0.00000 0.00000 20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00037 21 5PX -0.00956 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 -0.00956 0.00000 0.00000 0.00000 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.01230 24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00210 25 6D+1 -0.00154 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 -0.00154 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 0.22678 17 3S 0.21465 0.23125 18 4PX 0.00000 0.00000 0.18535 19 4PY 0.00000 0.00000 0.00000 0.18535 20 4PZ -0.00422 -0.04586 0.00000 0.00000 0.06359 21 5PX 0.00000 0.00000 0.10499 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.10499 0.00000 23 5PZ -0.03518 -0.05062 0.00000 0.00000 0.02696 24 6D 0 0.00470 0.00117 0.00000 0.00000 0.00489 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 21 22 23 24 25 21 5PX 0.05947 22 5PY 0.00000 0.05947 23 5PZ 0.00000 0.00000 0.01636 24 6D 0 0.00000 0.00000 0.00133 0.00049 25 6D+1 0.00956 0.00000 0.00000 0.00000 0.00154 26 6D-1 0.00000 0.00956 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 0.00154 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 C 1S 2.08057 2 2S -0.03542 0.45357 3 3S -0.03642 0.34362 0.46250 4 4PX 0.00000 0.00000 0.00000 0.37070 5 4PY 0.00000 0.00000 0.00000 0.00000 0.37070 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.11145 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.11145 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 -0.00076 0.00460 0.00000 0.00000 16 2S -0.00076 0.00603 -0.05616 0.00000 0.00000 17 3S 0.00460 -0.05616 -0.18149 0.00000 0.00000 18 4PX 0.00000 0.00000 0.00000 0.05817 0.00000 19 4PY 0.00000 0.00000 0.00000 0.00000 0.05817 20 4PZ -0.00694 0.08152 0.06031 0.00000 0.00000 21 5PX 0.00000 0.00000 0.00000 0.05716 0.00000 22 5PY 0.00000 0.00000 0.00000 0.00000 0.05716 23 5PZ -0.00500 0.05549 0.07137 0.00000 0.00000 24 6D 0 -0.00129 0.00712 0.00209 0.00000 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.01152 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.01152 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 0.12719 7 5PX 0.00000 0.11894 8 5PY 0.00000 0.00000 0.11894 9 5PZ 0.02862 0.00000 0.00000 0.03271 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00098 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 -0.00694 0.00000 0.00000 -0.00500 -0.00129 16 2S 0.08152 0.00000 0.00000 0.05549 0.00712 17 3S 0.06031 0.00000 0.00000 0.07137 0.00209 18 4PX 0.00000 0.05716 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 0.05716 0.00000 0.00000 20 4PZ -0.00563 0.00000 0.00000 -0.00378 0.00104 21 5PX 0.00000 0.07830 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 0.07830 0.00000 0.00000 23 5PZ -0.00378 0.00000 0.00000 0.00338 0.00011 24 6D 0 0.00104 0.00000 0.00000 0.00011 0.00000 25 6D+1 0.00000 0.00460 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00460 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 0.00307 12 6D-1 0.00000 0.00307 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 2.08057 16 2S 0.00000 0.00000 0.00000 0.00000 -0.03542 17 3S 0.00000 0.00000 0.00000 0.00000 -0.03642 18 4PX 0.01152 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 0.01152 0.00000 0.00000 0.00000 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5PX 0.00460 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00460 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 0.00137 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00137 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 0.45357 17 3S 0.34362 0.46250 18 4PX 0.00000 0.00000 0.37070 19 4PY 0.00000 0.00000 0.00000 0.37070 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.12719 21 5PX 0.00000 0.00000 0.11145 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.11145 0.00000 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.02862 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 0.11894 22 5PY 0.00000 0.11894 23 5PZ 0.00000 0.00000 0.03271 24 6D 0 0.00000 0.00000 0.00000 0.00098 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00307 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 0.00307 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 C 1S 1.99933 0.99967 0.99967 0.00000 2 2S 0.85500 0.42750 0.42750 0.00000 3 3S 0.67042 0.33521 0.33521 0.00000 4 4PX 0.60900 0.30450 0.30450 0.00000 5 4PY 0.60900 0.30450 0.30450 0.00000 6 4PZ 0.28231 0.14116 0.14116 0.00000 7 5PX 0.37044 0.18522 0.18522 0.00000 8 5PY 0.37044 0.18522 0.18522 0.00000 9 5PZ 0.18290 0.09145 0.09145 0.00000 10 6D 0 0.01004 0.00502 0.00502 0.00000 11 6D+1 0.02056 0.01028 0.01028 0.00000 12 6D-1 0.02056 0.01028 0.01028 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 1.99933 0.99967 0.99967 0.00000 16 2S 0.85500 0.42750 0.42750 0.00000 17 3S 0.67042 0.33521 0.33521 0.00000 18 4PX 0.60900 0.30450 0.30450 0.00000 19 4PY 0.60900 0.30450 0.30450 0.00000 20 4PZ 0.28231 0.14116 0.14116 0.00000 21 5PX 0.37044 0.18522 0.18522 0.00000 22 5PY 0.37044 0.18522 0.18522 0.00000 23 5PZ 0.18290 0.09145 0.09145 0.00000 24 6D 0 0.01004 0.00502 0.00502 0.00000 25 6D+1 0.02056 0.01028 0.01028 0.00000 26 6D-1 0.02056 0.01028 0.01028 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 C 5.189517 0.810483 2 C 0.810483 5.189517 Atomic-Atomic Spin Densities. 1 2 1 C 0.000000 0.000000 2 C 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 C 0.000000 0.000000 2 C 0.000000 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 0.000000 0.000000 2 C 0.000000 0.000000 Electronic spatial extent (au): = 41.6562 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.4933 YY= -12.4933 ZZ= -8.7967 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2322 YY= -1.2322 ZZ= 2.4644 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= -14.3838 YYYY= -14.3838 ZZZZ= -33.0323 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.7946 XXZZ= -8.4424 YYZZ= -8.4424 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.533229739174D+01 E-N=-2.063653356868D+02 KE= 7.535686280347D+01 Symmetry AG KE= 3.566367551593D+01 Symmetry B1G KE= 1.153609983410D-34 Symmetry B2G KE= 7.630062556979D-33 Symmetry B3G KE= 9.844314691123D-33 Symmetry AU KE= 3.909171486309D-34 Symmetry B1U KE= 3.520819537996D+01 Symmetry B2U KE= 2.242495953791D+00 Symmetry B3U KE= 2.242495953791D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -11.364927 16.029715 2 (SGU)--O -11.362679 16.059869 3 (SGG)--O -1.061615 1.802123 4 (SGU)--O -0.515861 1.544229 5 (PIU)--O -0.454941 1.121248 6 (PIU)--O -0.454941 1.121248 7 (SGG)--V -0.106339 1.216671 8 (PIG)--V 0.165203 1.108750 9 (PIG)--V 0.165203 1.108750 10 (SGU)--V 0.395119 0.951733 11 (SGG)--V 0.592087 1.371292 12 (PIU)--V 0.629906 1.641137 13 (PIU)--V 0.629906 1.641137 14 (SGG)--V 0.730473 1.928724 15 (PIG)--V 0.767548 2.180138 16 (PIG)--V 0.767548 2.180138 17 (SGU)--V 0.932571 2.438631 18 (DLTG)--V 1.217837 1.774875 19 (DLTG)--V 1.217837 1.774875 20 (SGU)--V 1.253067 2.496567 21 (PIU)--V 1.370604 2.162319 22 (PIU)--V 1.370604 2.162319 23 (DLTU)--V 1.630453 2.159598 24 (DLTU)--V 1.630453 2.159598 25 (SGG)--V 2.038083 2.788314 26 (PIG)--V 2.100529 2.862230 27 (PIG)--V 2.100529 2.862230 28 (SGU)--V 2.405128 4.918960 Total kinetic energy from orbitals= 7.535686280347D+01 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 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 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 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 Apr 1 17:19:39 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\C2\LOOS\01-Apr-2019\0\\# p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\C\C,1,1.2425\\Version=ES 64L-G09RevD.01\State=1-SGG\HF=-75.3869024\MP2=-75.6976748\MP3=-75.6652 981\PUHF=-75.3869024\PMP2-0=-75.6976748\MP4SDQ=-75.7017435\CCSD=-75.69 91294\CCSD(T)=-75.7265414\RMSD=3.270e-10\PG=D*H [C*(C1.C1)]\\@ A HARD FALL SHOULD MEAN A HIGH BOUNCE IF ONE IS MADE OF THE RIGHT MATERIAL. -- THE CHEMIST ANALYST, MARCH 1950 Job cpu time: 0 days 0 hours 0 minutes 13.4 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Apr 1 17:19:40 2019.