Entering Gaussian System, Link 0=g09 Input=CH.inp Output=CH.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41754/Gau-48328.inp" -scrdir="/mnt/beegfs/tmpdir/41754/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 48329. 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 27-Mar-2019 ****************************************** ------------------------------------------------------------- #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint ------------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=3/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Wed Mar 27 15:59:53 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C H 1 RCH Variables: RCH 1.13063 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 1 AtmWgt= 12.0000000 1.0078250 NucSpn= 0 1 AtZEff= 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 AtZNuc= 6.0000000 1.0000000 Leave Link 101 at Wed Mar 27 15:59:54 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 1 0 0.000000 0.000000 1.130626 --------------------------------------------------------------------- Stoichiometry CH(2) Framework group C*V[C*(HC)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.161518 2 1 0 0.000000 0.000000 -0.969108 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 425.2237703 425.2237703 Leave Link 202 at Wed Mar 27 15:59:54 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVTZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 3 primitive shells out of 34 were deleted. AO basis set (Overlap normalization): Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.305224793630 0.8236000000D+04 0.5419783203D-03 0.1235000000D+04 0.4192873817D-02 0.2808000000D+03 0.2152216205D-01 0.7927000000D+02 0.8353432195D-01 0.2559000000D+02 0.2395828457D+00 0.8997000000D+01 0.4428528419D+00 0.3319000000D+01 0.3517995618D+00 Atom C1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.305224793630 0.2808000000D+03 -0.5949224937D-04 0.7927000000D+02 -0.1148158310D-02 0.2559000000D+02 -0.1001913745D-01 0.8997000000D+01 -0.6121949230D-01 0.3319000000D+01 -0.1732698541D+00 0.3643000000D+00 0.1072915192D+01 Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.305224793630 0.9059000000D+00 0.1000000000D+01 Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.305224793630 0.1285000000D+00 0.1000000000D+01 Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.305224793630 0.1871000000D+02 0.3942638716D-01 0.4133000000D+01 0.2440889849D+00 0.1200000000D+01 0.8154920089D+00 Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.305224793630 0.3827000000D+00 0.1000000000D+01 Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.305224793630 0.1209000000D+00 0.1000000000D+01 Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.305224793630 0.1097000000D+01 0.1000000000D+01 Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.305224793630 0.3180000000D+00 0.1000000000D+01 Atom C1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.305224793630 0.7610000000D+00 0.1000000000D+01 Atom H2 Shell 11 S 3 bf 31 - 31 0.000000000000 0.000000000000 -1.831348761781 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H2 Shell 12 S 1 bf 32 - 32 0.000000000000 0.000000000000 -1.831348761781 0.3258000000D+00 0.1000000000D+01 Atom H2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 -1.831348761781 0.1027000000D+00 0.1000000000D+01 Atom H2 Shell 14 P 1 bf 34 - 36 0.000000000000 0.000000000000 -1.831348761781 0.1407000000D+01 0.1000000000D+01 Atom H2 Shell 15 P 1 bf 37 - 39 0.000000000000 0.000000000000 -1.831348761781 0.3880000000D+00 0.1000000000D+01 Atom H2 Shell 16 D 1 bf 40 - 44 0.000000000000 0.000000000000 -1.831348761781 0.1057000000D+01 0.1000000000D+01 There are 24 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 20 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. 44 basis functions, 69 primitive gaussians, 50 cartesian basis functions 4 alpha electrons 3 beta electrons nuclear repulsion energy 2.8082347012 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Wed Mar 27 15:59:54 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. NBasis= 44 RedAO= T EigKep= 5.87D-03 NBF= 20 4 10 10 NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 20 4 10 10 Leave Link 302 at Wed Mar 27 15:59:54 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 27 15:59:54 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.03D-01 ExpMax= 8.24D+03 ExpMxC= 2.81D+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= -38.2224309857338 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (PI) Virtual (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PHI) (PHI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) Leave Link 401 at Wed Mar 27 15:59:54 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=2475875. IVT= 26774 IEndB= 26774 NGot= 33554432 MDV= 33266649 LenX= 33266649 LenY= 33263708 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= 990 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -38.2656688797774 DIIS: error= 3.67D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -38.2656688797774 IErMin= 1 ErrMin= 3.67D-02 ErrMax= 3.67D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-02 BMatP= 4.28D-02 IDIUse=3 WtCom= 6.33D-01 WtEn= 3.67D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.166 Goal= None Shift= 0.000 GapD= 0.166 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.88D-03 MaxDP=3.32D-02 OVMax= 3.00D-02 Cycle 2 Pass 1 IDiag 1: E= -38.2708182216342 Delta-E= -0.005149341857 Rises=F Damp=T DIIS: error= 1.98D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -38.2708182216342 IErMin= 2 ErrMin= 1.98D-02 ErrMax= 1.98D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-02 BMatP= 4.28D-02 IDIUse=3 WtCom= 8.02D-01 WtEn= 1.98D-01 Coeff-Com: -0.110D+01 0.210D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.883D+00 0.188D+01 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=1.07D-03 MaxDP=1.87D-02 DE=-5.15D-03 OVMax= 1.07D-02 Cycle 3 Pass 1 IDiag 1: E= -38.2766114772085 Delta-E= -0.005793255574 Rises=F Damp=F DIIS: error= 1.28D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -38.2766114772085 IErMin= 3 ErrMin= 1.28D-03 ErrMax= 1.28D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-05 BMatP= 1.20D-02 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.28D-02 Coeff-Com: -0.225D+00 0.401D+00 0.823D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.222D+00 0.396D+00 0.826D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=1.61D-04 MaxDP=5.73D-03 DE=-5.79D-03 OVMax= 4.88D-03 Cycle 4 Pass 1 IDiag 1: E= -38.2766677165950 Delta-E= -0.000056239387 Rises=F Damp=F DIIS: error= 3.81D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -38.2766677165950 IErMin= 4 ErrMin= 3.81D-04 ErrMax= 3.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-06 BMatP= 5.37D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.81D-03 Coeff-Com: 0.375D-01-0.660D-01-0.384D+00 0.141D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.374D-01-0.658D-01-0.382D+00 0.141D+01 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=7.53D-05 MaxDP=2.03D-03 DE=-5.62D-05 OVMax= 2.06D-03 Cycle 5 Pass 1 IDiag 1: E= -38.2766756619819 Delta-E= -0.000007945387 Rises=F Damp=F DIIS: error= 9.57D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -38.2766756619819 IErMin= 5 ErrMin= 9.57D-05 ErrMax= 9.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-07 BMatP= 3.87D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.198D-01-0.381D-01 0.984D-01-0.317D+00 0.124D+01 Coeff: 0.198D-01-0.381D-01 0.984D-01-0.317D+00 0.124D+01 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=1.43D-05 MaxDP=2.75D-04 DE=-7.95D-06 OVMax= 4.08D-04 Cycle 6 Pass 1 IDiag 1: E= -38.2766759337421 Delta-E= -0.000000271760 Rises=F Damp=F DIIS: error= 3.16D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -38.2766759337421 IErMin= 6 ErrMin= 3.16D-05 ErrMax= 3.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-08 BMatP= 2.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.199D-02-0.432D-02 0.523D-01-0.133D+00 0.140D+00 0.943D+00 Coeff: 0.199D-02-0.432D-02 0.523D-01-0.133D+00 0.140D+00 0.943D+00 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=3.81D-06 MaxDP=1.27D-04 DE=-2.72D-07 OVMax= 9.82D-05 Cycle 7 Pass 1 IDiag 1: E= -38.2766759524137 Delta-E= -0.000000018672 Rises=F Damp=F DIIS: error= 3.81D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -38.2766759524137 IErMin= 7 ErrMin= 3.81D-06 ErrMax= 3.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-10 BMatP= 2.21D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.201D-03-0.294D-03-0.931D-02 0.266D-01-0.408D-01-0.222D+00 Coeff-Com: 0.125D+01 Coeff: 0.201D-03-0.294D-03-0.931D-02 0.266D-01-0.408D-01-0.222D+00 Coeff: 0.125D+01 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=8.24D-07 MaxDP=1.10D-05 DE=-1.87D-08 OVMax= 1.77D-05 Cycle 8 Pass 1 IDiag 1: E= -38.2766759531329 Delta-E= -0.000000000719 Rises=F Damp=F DIIS: error= 5.78D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -38.2766759531329 IErMin= 8 ErrMin= 5.78D-07 ErrMax= 5.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-12 BMatP= 5.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.956D-04 0.173D-03 0.936D-03-0.277D-02 0.421D-02 0.280D-01 Coeff-Com: -0.290D+00 0.126D+01 Coeff: -0.956D-04 0.173D-03 0.936D-03-0.277D-02 0.421D-02 0.280D-01 Coeff: -0.290D+00 0.126D+01 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=1.54D-07 MaxDP=2.08D-06 DE=-7.19D-10 OVMax= 3.05D-06 Cycle 9 Pass 1 IDiag 1: E= -38.2766759531470 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 1.54D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -38.2766759531470 IErMin= 9 ErrMin= 1.54D-07 ErrMax= 1.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D-13 BMatP= 5.72D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.431D-05 0.801D-05 0.140D-04-0.941D-04-0.205D-03 0.551D-02 Coeff-Com: 0.477D-02-0.138D+00 0.113D+01 Coeff: -0.431D-05 0.801D-05 0.140D-04-0.941D-04-0.205D-03 0.551D-02 Coeff: 0.477D-02-0.138D+00 0.113D+01 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=1.62D-08 MaxDP=6.44D-07 DE=-1.40D-11 OVMax= 4.56D-07 Cycle 10 Pass 1 IDiag 1: E= -38.2766759531473 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 8.15D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -38.2766759531473 IErMin=10 ErrMin= 8.15D-09 ErrMax= 8.15D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-15 BMatP= 4.73D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.616D-06 0.135D-05-0.239D-04 0.742D-04-0.137D-03-0.908D-03 Coeff-Com: 0.325D-02 0.262D-02-0.139D+00 0.113D+01 Coeff: -0.616D-06 0.135D-05-0.239D-04 0.742D-04-0.137D-03-0.908D-03 Coeff: 0.325D-02 0.262D-02-0.139D+00 0.113D+01 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=9.72D-10 MaxDP=2.57D-08 DE=-2.98D-13 OVMax= 2.48D-08 SCF Done: E(ROHF) = -38.2766759531 A.U. after 10 cycles NFock= 10 Conv=0.97D-09 -V/T= 2.0010 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 KE= 3.824034401371D+01 PE=-9.480783921669D+01 EE= 1.548258454862D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Leave Link 502 at Wed Mar 27 15:59:55 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= 4 NOp2=4 NOpUse= 4 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Range of M.O.s used for correlation: 1 44 NBasis= 44 NAE= 4 NBE= 3 NFC= 0 NFV= 0 NROrb= 44 NOA= 4 NOB= 3 NVA= 40 NVB= 41 Singles contribution to E2= -0.2870135794D-02 Leave Link 801 at Wed Mar 27 15:59:56 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 4 LenV= 33298764 LASXX= 41100 LTotXX= 41100 LenRXX= 41100 LTotAB= 45510 MaxLAS= 224400 LenRXY= 224400 NonZer= 242880 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 986396 MaxDsk= -1 SrtSym= F 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= 2 MOrb= 3 LenV= 33298764 LASXX= 31848 LTotXX= 31848 LenRXX= 168300 LTotAB= 28857 MaxLAS= 168300 LenRXY= 28857 NonZer= 182160 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 918053 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 3. (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 = 0.4222933397D-02 E2= -0.1285365254D-01 alpha-beta T2 = 0.3186937034D-01 E2= -0.9776176484D-01 beta-beta T2 = 0.1116406185D-02 E2= -0.3569447872D-02 ANorm= 0.1019254663D+01 E2 = -0.1170550010D+00 EUMP2 = -0.38393730954194D+02 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 E(PUHF)= -0.38276675953D+02 E(PMP2)= -0.38393730954D+02 Leave Link 804 at Wed Mar 27 15:59:56 2019, MaxMem= 33554432 cpu: 0.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. 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=2435395. 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= 990 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= 34 NAB= 12 NAA= 6 NBB= 3. DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. MP4(R+Q)= 0.21171254D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 1.7109833D-02 conv= 1.00D-05. RLE energy= -0.1147044098 E3= -0.18795133D-01 EROMP3= -0.38412526087D+02 E4(SDQ)= -0.34970274D-02 ROMP4(SDQ)= -0.38416023115D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.11465436 E(Corr)= -38.391330309 NORM(A)= 0.10182230D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.3846206D-01 conv= 1.00D-05. RLE energy= -0.1168823525 DE(Corr)= -0.13299887 E(CORR)= -38.409674821 Delta=-1.83D-02 NORM(A)= 0.10191633D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.2794852D-01 conv= 1.00D-05. RLE energy= -0.1302833322 DE(Corr)= -0.13357343 E(CORR)= -38.410249386 Delta=-5.75D-04 NORM(A)= 0.10266463D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 5.9932448D-02 conv= 1.00D-05. RLE energy= -0.1430745183 DE(Corr)= -0.13757809 E(CORR)= -38.414254046 Delta=-4.00D-03 NORM(A)= 0.10370756D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.1700650D-02 conv= 1.00D-05. RLE energy= -0.1393680484 DE(Corr)= -0.14171660 E(CORR)= -38.418392549 Delta=-4.14D-03 NORM(A)= 0.10341983D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.0088786D-02 conv= 1.00D-05. RLE energy= -0.1412520524 DE(Corr)= -0.14062172 E(CORR)= -38.417297676 Delta= 1.09D-03 NORM(A)= 0.10359624D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.0245109D-03 conv= 1.00D-05. RLE energy= -0.1411981229 DE(Corr)= -0.14122226 E(CORR)= -38.417898214 Delta=-6.01D-04 NORM(A)= 0.10359042D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 3.1020863D-04 conv= 1.00D-05. RLE energy= -0.1411989953 DE(Corr)= -0.14119750 E(CORR)= -38.417873451 Delta= 2.48D-05 NORM(A)= 0.10359112D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 9.3940030D-05 conv= 1.00D-05. RLE energy= -0.1411990432 DE(Corr)= -0.14119884 E(CORR)= -38.417874792 Delta=-1.34D-06 NORM(A)= 0.10359127D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 2.9589723D-05 conv= 1.00D-05. RLE energy= -0.1411992430 DE(Corr)= -0.14119891 E(CORR)= -38.417874863 Delta=-7.04D-08 NORM(A)= 0.10359135D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 6.9814510D-06 conv= 1.00D-05. RLE energy= -0.1411991278 DE(Corr)= -0.14119924 E(CORR)= -38.417875195 Delta=-3.32D-07 NORM(A)= 0.10359132D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 2.5573661D-06 conv= 1.00D-05. RLE energy= -0.1411991323 DE(Corr)= -0.14119914 E(CORR)= -38.417875094 Delta= 1.02D-07 NORM(A)= 0.10359133D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.2618717D-06 conv= 1.00D-05. RLE energy= -0.1411991789 DE(Corr)= -0.14119915 E(CORR)= -38.417875099 Delta=-5.11D-09 NORM(A)= 0.10359134D+01 CI/CC converged in 13 iterations to DelEn=-5.11D-09 Conv= 1.00D-07 ErrA1= 1.26D-06 Conv= 1.00D-05 Largest amplitude= 8.96D-02 Time for triples= 3.76 seconds. T4(CCSD)= -0.35865767D-02 T5(CCSD)= 0.18166716D-04 CCSD(T)= -0.38421443509D+02 Discarding MO integrals. Leave Link 913 at Wed Mar 27 16:00:34 2019, MaxMem= 33554432 cpu: 5.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (?A) Virtual (?A) (SG) (SG) (?A) (?A) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (?B) (?B) (?B) (?B) (?C) (?C) (?C) (PI) (PI) (?D) (?D) (?D) (PI) (PI) (SG) (PI) (PI) (SG) (SG) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -11.32539 -0.86988 -0.47338 -0.41408 Alpha virt. eigenvalues -- 0.03709 0.16417 0.40846 0.42999 0.49220 Alpha virt. eigenvalues -- 0.51535 0.60663 0.74184 0.75771 0.83997 Alpha virt. eigenvalues -- 0.84045 1.14320 1.21785 1.22116 1.61793 Alpha virt. eigenvalues -- 2.28588 2.31858 2.36897 2.54519 2.82383 Alpha virt. eigenvalues -- 2.82388 2.93448 2.93496 2.94111 2.94121 Alpha virt. eigenvalues -- 3.24052 3.25075 3.25163 3.38978 3.39620 Alpha virt. eigenvalues -- 3.55384 3.84617 3.84636 4.11486 4.12115 Alpha virt. eigenvalues -- 4.83751 4.98205 4.99490 5.06766 8.45069 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O V Eigenvalues -- -11.32539 -0.86988 -0.47338 -0.41408 0.03709 1 1 C 1S 0.97937 -0.17718 -0.10042 0.00000 0.00000 2 2S -0.00995 0.45363 0.28002 0.00000 0.00000 3 3S 0.04000 0.10925 0.07399 0.00000 0.00000 4 4S 0.00179 0.23851 0.37075 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.24800 6 5PY 0.00000 0.00000 0.00000 0.34569 0.00000 7 5PZ 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0.00297 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00275 30 10F-3 0.00000 0.00000 0.00000 -0.00002 0.00000 31 2 H 1S 0.00035 0.14066 -0.12574 0.00000 0.00000 32 2S 0.00292 0.19077 -0.24176 0.00000 0.00000 33 3S -0.00064 0.04273 -0.12483 0.00000 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00866 35 4PY 0.00000 0.00000 0.00000 0.00767 0.00000 36 4PZ -0.00003 0.01412 -0.00893 0.00000 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 0.01162 38 5PY 0.00000 0.00000 0.00000 0.01938 0.00000 39 5PZ 0.00123 0.01394 -0.01460 0.00000 0.00000 40 6D 0 -0.00027 0.00343 -0.00337 0.00000 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00201 42 6D-1 0.00000 0.00000 0.00000 0.00323 0.00000 43 6D+2 0.00000 0.00036 -0.00068 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 V V V V V Eigenvalues -- 0.16417 0.40846 0.42999 0.49220 0.51535 1 1 C 1S 0.05688 0.01564 0.00000 0.00000 0.04252 2 2S -0.17459 -0.10373 0.00000 0.00000 -0.62287 3 3S -0.03634 0.02490 0.00000 0.00000 -0.15670 4 4S -1.83014 -1.77846 0.00000 0.00000 2.33292 5 5PX 0.00000 0.00000 0.00000 -0.26403 0.00000 6 5PY 0.00000 0.00000 -0.21275 0.00000 0.00000 7 5PZ 0.11499 -0.06454 0.00000 0.00000 -0.16004 8 6PX 0.00000 0.00000 0.00000 -0.94846 0.00000 9 6PY 0.00000 0.00000 -0.82894 0.00000 0.00000 10 6PZ 0.29935 0.11286 0.00000 0.00000 -1.25062 11 7PX 0.00000 0.00000 0.00000 1.16615 0.00000 12 7PY 0.00000 0.00000 1.27772 0.00000 0.00000 13 7PZ 1.11401 2.01851 0.00000 0.00000 -0.06172 14 8D 0 0.00209 0.02094 0.00000 0.00000 0.04532 15 8D+1 0.00000 0.00000 0.00000 0.01487 0.00000 16 8D-1 0.00000 0.00000 0.01392 0.00000 0.00000 17 8D+2 -0.00023 0.00168 0.00000 0.00000 -0.00372 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 -0.14901 -0.30878 0.00000 0.00000 0.25819 20 9D+1 0.00000 0.00000 0.00000 -0.04150 0.00000 21 9D-1 0.00000 0.00000 -0.04790 0.00000 0.00000 22 9D+2 0.00270 0.00321 0.00000 0.00000 0.01080 23 9D-2 0.00000 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-0.00105 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.60663 0.74184 0.75771 0.83997 0.84045 1 1 C 1S 0.09006 0.00000 0.00000 0.00000 -0.00157 2 2S -0.46183 0.00000 0.00000 0.00000 0.00892 3 3S -0.17861 0.00000 0.00000 0.00000 -0.00026 4 4S 4.08765 0.00000 0.00000 0.00000 -0.11787 5 5PX 0.00000 0.00000 -0.05393 0.00000 0.00000 6 5PY 0.00000 -0.04840 0.00000 0.00000 0.00000 7 5PZ 0.25524 0.00000 0.00000 0.00000 -0.00418 8 6PX 0.00000 0.00000 -0.17579 0.00000 0.00000 9 6PY 0.00000 -0.14896 0.00000 0.00000 0.00000 10 6PZ -0.63181 0.00000 0.00000 0.00000 0.04555 11 7PX 0.00000 0.00000 -0.14698 0.00000 0.00000 12 7PY 0.00000 -0.16561 0.00000 0.00000 0.00000 13 7PZ -1.94678 0.00000 0.00000 0.00000 0.04192 14 8D 0 0.04831 0.00000 0.00000 0.00000 0.00123 15 8D+1 0.00000 0.00000 0.01207 0.00000 0.00000 16 8D-1 0.00000 0.00713 0.00000 0.00000 0.00000 17 8D+2 -0.00189 0.00000 0.00000 0.00000 -0.03482 18 8D-2 0.00000 0.00000 0.00000 -0.03484 0.00000 19 9D 0 0.87262 0.00000 0.00000 0.00000 -0.03666 20 9D+1 0.00000 0.00000 -0.56770 0.00000 0.00000 21 9D-1 0.00000 -0.56378 0.00000 0.00000 0.00000 22 9D+2 0.02063 0.00000 0.00000 0.00000 1.01762 23 9D-2 0.00000 0.00000 0.00000 1.01790 0.00000 24 10F 0 -0.11137 0.00000 0.00000 0.00000 0.00447 25 10F+1 0.00000 0.00000 -0.00363 0.00000 0.00000 26 10F-1 0.00000 -0.00520 0.00000 0.00000 0.00000 27 10F+2 0.00121 0.00000 0.00000 0.00000 -0.01361 28 10F-2 0.00000 0.00000 0.00000 -0.01361 0.00000 29 10F+3 0.00000 0.00000 -0.00070 0.00000 0.00000 30 10F-3 0.00000 -0.00058 0.00000 0.00000 0.00000 31 2 H 1S 0.14471 0.00000 0.00000 0.00000 -0.00139 32 2S -1.34693 0.00000 0.00000 0.00000 0.07208 33 3S -2.98978 0.00000 0.00000 0.00000 0.06673 34 4PX 0.00000 0.00000 -0.05909 0.00000 0.00000 35 4PY 0.00000 -0.05735 0.00000 0.00000 0.00000 36 4PZ -0.00184 0.00000 0.00000 0.00000 0.00100 37 5PX 0.00000 0.00000 0.63569 0.00000 0.00000 38 5PY 0.00000 0.63884 0.00000 0.00000 0.00000 39 5PZ -1.37673 0.00000 0.00000 0.00000 0.05066 40 6D 0 -0.10370 0.00000 0.00000 0.00000 0.00418 41 6D+1 0.00000 0.00000 -0.01382 0.00000 0.00000 42 6D-1 0.00000 -0.01263 0.00000 0.00000 0.00000 43 6D+2 0.00073 0.00000 0.00000 0.00000 0.00046 44 6D-2 0.00000 0.00000 0.00000 0.00047 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 1.14320 1.21785 1.22116 1.61793 2.28588 1 1 C 1S 0.00460 0.00000 0.00000 0.01480 0.00000 2 2S -0.03606 0.00000 0.00000 -1.42631 0.00000 3 3S 0.06453 0.00000 0.00000 -0.49634 0.00000 4 4S -1.69873 0.00000 0.00000 -3.21441 0.00000 5 5PX 0.00000 -0.05385 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 -0.05337 0.00000 -1.27298 7 5PZ 0.01967 0.00000 0.00000 0.34442 0.00000 8 6PX 0.00000 -0.32115 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 -0.29735 0.00000 1.50557 10 6PZ 0.60988 0.00000 0.00000 2.31884 0.00000 11 7PX 0.00000 -0.39893 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 -0.40835 0.00000 -0.54886 13 7PZ 1.22311 0.00000 0.00000 1.56440 0.00000 14 8D 0 0.00763 0.00000 0.00000 0.00571 0.00000 15 8D+1 0.00000 -0.03438 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 -0.03182 0.00000 -0.00009 17 8D+2 -0.00211 0.00000 0.00000 -0.00267 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 -1.69258 0.00000 0.00000 -1.57233 0.00000 20 9D+1 0.00000 1.30649 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 1.30325 0.00000 -0.10749 22 9D+2 -0.00133 0.00000 0.00000 -0.00474 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.10281 0.00000 0.00000 0.06794 0.00000 25 10F+1 0.00000 -0.06940 0.00000 0.00000 0.00000 26 10F-1 0.00000 0.00000 -0.06925 0.00000 -0.05002 27 10F+2 0.00080 0.00000 0.00000 0.00123 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 -0.00099 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 -0.00086 0.00000 0.01294 31 2 H 1S -0.07141 0.00000 0.00000 0.16163 0.00000 32 2S 2.61735 0.00000 0.00000 3.98862 0.00000 33 3S 0.31184 0.00000 0.00000 1.85299 0.00000 34 4PX 0.00000 -0.09858 0.00000 0.00000 0.00000 35 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0.00000 0.00000 -0.00046 0.00007 0.00000 40 6D 0 0.00000 0.00000 -0.00007 0.00004 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00000 0.00009 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 8D-1 0.00006 17 8D+2 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00236 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00011 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 H 1S 0.00000 0.00000 0.00000 0.00594 0.00000 32 2S 0.00000 0.00000 0.00000 0.00871 0.00000 33 3S 0.00000 0.00000 0.00000 0.00096 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 4PY 0.00001 0.00000 0.00000 0.00000 0.00000 36 4PZ 0.00000 0.00000 0.00000 0.00007 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 5PY 0.00003 0.00000 0.00000 0.00000 0.00000 39 5PZ 0.00000 0.00000 0.00000 -0.00019 0.00000 40 6D 0 0.00000 0.00000 0.00000 -0.00002 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00001 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9D-1 0.00077 22 9D+2 0.00000 0.00002 23 9D-2 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00000 0.00003 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 H 1S 0.00000 0.00000 0.00000 0.00033 0.00000 32 2S 0.00000 0.00000 0.00000 0.00013 0.00000 33 3S 0.00000 0.00000 0.00000 0.00000 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 4PY 0.00007 0.00000 0.00000 0.00000 0.00000 36 4PZ 0.00000 0.00000 0.00000 0.00002 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 5PY 0.00032 0.00000 0.00000 0.00000 0.00000 39 5PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00002 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 10F-1 0.00001 27 10F+2 0.00000 0.00002 28 10F-2 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.00000 0.00000 0.00000 0.00000 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 4PY -0.00001 0.00000 0.00000 0.00000 0.00000 36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 5PY -0.00002 0.00000 0.00000 0.00000 0.00000 39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 2 H 1S 0.07119 32 2S 0.08085 0.18970 33 3S 0.01622 0.06047 0.03482 34 4PX 0.00000 0.00000 0.00000 0.00000 35 4PY 0.00000 0.00000 0.00000 0.00000 0.00006 36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 5PY 0.00000 0.00000 0.00000 0.00000 0.00009 39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PZ 0.00056 37 5PX 0.00000 0.00000 38 5PY 0.00000 0.00000 0.00038 39 5PZ 0.00040 0.00000 0.00000 0.00082 40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00005 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 41 6D+1 0.00000 42 6D-1 0.00000 0.00001 43 6D+2 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 C 1S 1.96623 0.98312 0.98312 0.00000 2 2S 1.02250 0.51125 0.51125 0.00000 3 3S 0.21586 0.10793 0.10793 0.00000 4 4S 0.66444 0.33222 0.33222 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 6 5PY 0.25085 0.25085 0.00000 0.25085 7 5PZ 0.32229 0.16114 0.16114 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 9 6PY 0.45946 0.45946 0.00000 0.45946 10 6PZ 0.59684 0.29842 0.29842 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 12 7PY 0.27745 0.27745 0.00000 0.27745 13 7PZ 0.30493 0.15246 0.15246 0.00000 14 8D 0 0.00582 0.00291 0.00291 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00022 0.00022 0.00000 0.00022 17 8D+2 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.01863 0.00931 0.00931 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00129 0.00129 0.00000 0.00129 22 9D+2 0.00002 0.00001 0.00001 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00051 0.00026 0.00026 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 26 10F-1 -0.00002 -0.00002 0.00000 -0.00002 27 10F+2 0.00002 0.00001 0.00001 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 31 2 H 1S 0.25676 0.12838 0.12838 0.00000 32 2S 0.51146 0.25573 0.25573 0.00000 33 3S 0.09702 0.04851 0.04851 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 35 4PY 0.00126 0.00126 0.00000 0.00126 36 4PZ 0.00701 0.00350 0.00350 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 38 5PY 0.00881 0.00881 0.00000 0.00881 39 5PZ 0.00861 0.00431 0.00431 0.00000 40 6D 0 0.00104 0.00052 0.00052 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00067 0.00067 0.00000 0.00067 43 6D+2 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 C 5.828330 0.279014 2 H 0.279014 0.613643 Atomic-Atomic Spin Densities. 1 2 1 C 0.979135 0.010118 2 H 0.010118 0.000628 Mulliken charges and spin densities: 1 2 1 C -0.107343 0.989254 2 H 0.107343 0.010746 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.000000 1.000000 Electronic spatial extent (au): = 19.5324 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.5811 Tot= 1.5811 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.6003 YY= -7.6861 ZZ= -7.7225 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4027 YY= -0.6832 ZZ= -0.7195 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -3.1283 XYY= 0.0000 XXY= 0.0000 XXZ= -0.5199 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.7734 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.2615 YYYY= -9.4789 ZZZZ= -15.2033 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.4567 XXZZ= -3.5994 YYZZ= -4.3430 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.808234701212D+00 E-N=-9.480783921835D+01 KE= 3.824034401371D+01 Symmetry A1 KE= 3.703236614103D+01 Symmetry A2 KE= 3.096508334240D-36 Symmetry B1 KE= 9.058383248562D-33 Symmetry B2 KE= 1.207977872687D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -11.325391 16.045617 2 O -0.869877 1.299277 3 O -0.473377 1.171289 4 O -0.414081 1.207978 5 V 0.037092 0.757688 6 V 0.164174 0.460139 7 V 0.408463 0.619718 8 V 0.429991 0.945487 9 V 0.492200 1.285643 10 V 0.515345 1.218482 11 V 0.606634 1.511008 12 V 0.741843 1.032998 13 V 0.757706 1.035801 14 V 0.839972 1.093651 15 V 0.840449 1.093717 16 V 1.143199 1.384842 17 V 1.217850 1.401674 18 V 1.221159 1.398428 19 V 1.617926 2.786437 20 V 2.285877 5.056109 21 V 2.318580 5.154635 22 V 2.368967 3.444199 23 V 2.545186 5.378213 24 V 2.823829 3.264145 25 V 2.823884 3.265506 26 V 2.934479 3.681825 27 V 2.934962 3.611769 28 V 2.941105 3.442781 29 V 2.941206 3.514054 30 V 3.240523 4.299037 31 V 3.250752 4.446661 32 V 3.251632 4.437074 33 V 3.389781 4.213179 34 V 3.396197 4.206717 35 V 3.553838 4.612353 36 V 3.846166 4.183507 37 V 3.846358 4.183708 38 V 4.114857 4.641352 39 V 4.121152 4.639827 40 V 4.837513 8.493387 41 V 4.982053 5.552944 42 V 4.994902 5.554155 43 V 5.067664 6.131114 44 V 8.450689 17.870777 Total kinetic energy from orbitals= 3.944832188640D+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 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.632897 1.264501 -0.631604 2 Atom -0.066693 0.000449 0.066244 -------------------------------------------------------- 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 -0.6329 -84.929 -30.305 -28.329 1.0000 0.0000 0.0000 1 C(13) Bbb -0.6316 -84.755 -30.243 -28.271 0.0000 0.0000 1.0000 Bcc 1.2645 169.684 60.547 56.600 0.0000 1.0000 0.0000 Baa -0.0667 -35.584 -12.697 -11.870 1.0000 0.0000 0.0000 2 H(1) Bbb 0.0004 0.239 0.085 0.080 0.0000 1.0000 0.0000 Bcc 0.0662 35.345 12.612 11.790 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Mar 27 16:00:34 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-2-4\SP\ROCCSD(T)-FC1\CC-pVTZ\C1H1(2)\LOOS\27-Mar-2019 \0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2\ \0,2\C\H,1,1.13062603\\Version=ES64L-G09RevD.01\HF=-38.276676\MP2=-38. 393731\MP3=-38.4125261\PUHF=-38.276676\PMP2-0=-38.393731\MP4SDQ=-38.41 60231\CCSD=-38.4178751\CCSD(T)=-38.4214435\RMSD=9.723e-10\PG=C*V [C*(H 1C1)]\\@ IF THE FACTS DO NOT CONFORM TO THE THEORY, THEY MUST BE DISPOSED OF. Job cpu time: 0 days 0 hours 0 minutes 7.4 seconds. File lengths (MBytes): RWF= 88 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 27 16:00:35 2019.