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/41496/Gau-39841.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39842. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 25-Mar-2019 ****************************************** ------------------------------------- #p ROCCSD(T) cc-pVDZ pop=full gfprint ------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Mon Mar 25 23:46:37 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 Mon Mar 25 23:46:37 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 Mon Mar 25 23:46:37 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: 2 primitive shells out of 27 were deleted. AO basis set (Overlap normalization): Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.305224793630 0.6665000000D+04 0.6935163173D-03 0.1000000000D+04 0.5341502433D-02 0.2280000000D+03 0.2713667141D-01 0.6471000000D+02 0.1019923853D+00 0.2106000000D+02 0.2755086365D+00 0.7495000000D+01 0.4510864331D+00 0.2797000000D+01 0.2875657448D+00 Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.305224793630 0.6665000000D+04 0.7733547404D-05 0.2280000000D+03 0.2780721367D-03 0.6471000000D+02 -0.2578756542D-02 0.2106000000D+02 -0.8950876838D-02 0.7495000000D+01 -0.1060588547D+00 0.2797000000D+01 -0.1315176856D+00 0.5215000000D+00 0.1099486598D+01 Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.305224793630 0.1596000000D+00 0.1000000000D+01 Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.305224793630 0.9439000000D+01 0.5697925159D-01 0.2002000000D+01 0.3132072115D+00 0.5456000000D+00 0.7603767417D+00 Atom C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.305224793630 0.1517000000D+00 0.1000000000D+01 Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.305224793630 0.5500000000D+00 0.1000000000D+01 Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 0.000000000000 -1.831348761781 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H2 Shell 8 S 1 bf 16 - 16 0.000000000000 0.000000000000 -1.831348761781 0.1220000000D+00 0.1000000000D+01 Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 0.000000000000 -1.831348761781 0.7270000000D+00 0.1000000000D+01 There are 11 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 4 symmetry adapted cartesian basis functions of B2 symmetry. There are 10 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. 19 basis functions, 40 primitive gaussians, 20 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 Mon Mar 25 23:46:38 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 7.81D-02 NBF= 10 1 4 4 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 Leave Link 302 at Mon Mar 25 23:46:38 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 25 23:46:38 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.22D-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= -38.2079523762217 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) Leave Link 401 at Mon Mar 25 23:46:38 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=868738. IVT= 20196 IEndB= 20196 NGot= 33554432 MDV= 33522678 LenX= 33522678 LenY= 33521796 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= 190 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -38.2633207029640 DIIS: error= 3.01D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -38.2633207029640 IErMin= 1 ErrMin= 3.01D-02 ErrMax= 3.01D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-02 BMatP= 1.23D-02 IDIUse=3 WtCom= 6.99D-01 WtEn= 3.01D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.170 Goal= None Shift= 0.000 GapD= 0.170 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.08D-03 MaxDP=3.17D-02 OVMax= 2.63D-02 Cycle 2 Pass 1 IDiag 1: E= -38.2658000463085 Delta-E= -0.002479343344 Rises=F Damp=T DIIS: error= 1.64D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -38.2658000463085 IErMin= 2 ErrMin= 1.64D-02 ErrMax= 1.64D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-03 BMatP= 1.23D-02 IDIUse=3 WtCom= 8.36D-01 WtEn= 1.64D-01 Coeff-Com: -0.108D+01 0.208D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.904D+00 0.190D+01 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.96D-03 MaxDP=1.77D-02 DE=-2.48D-03 OVMax= 1.39D-02 Cycle 3 Pass 1 IDiag 1: E= -38.2686545404905 Delta-E= -0.002854494182 Rises=F Damp=F DIIS: error= 1.05D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -38.2686545404905 IErMin= 3 ErrMin= 1.05D-03 ErrMax= 1.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-05 BMatP= 3.51D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.05D-02 Coeff-Com: -0.150D+00 0.253D+00 0.897D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.149D+00 0.250D+00 0.898D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.69D-04 MaxDP=2.87D-03 DE=-2.85D-03 OVMax= 2.92D-03 Cycle 4 Pass 1 IDiag 1: E= -38.2686867724748 Delta-E= -0.000032231984 Rises=F Damp=F DIIS: error= 2.58D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -38.2686867724748 IErMin= 4 ErrMin= 2.58D-04 ErrMax= 2.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-06 BMatP= 2.18D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.58D-03 Coeff-Com: 0.731D-01-0.135D+00-0.246D+00 0.131D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.729D-01-0.135D+00-0.245D+00 0.131D+01 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.32D-04 MaxDP=9.07D-04 DE=-3.22D-05 OVMax= 1.22D-03 Cycle 5 Pass 1 IDiag 1: E= -38.2686897985073 Delta-E= -0.000003026033 Rises=F Damp=F DIIS: error= 7.87D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -38.2686897985073 IErMin= 5 ErrMin= 7.87D-05 ErrMax= 7.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-08 BMatP= 1.25D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-01-0.247D-01 0.510D-03 0.387D-01 0.972D+00 Coeff: 0.135D-01-0.247D-01 0.510D-03 0.387D-01 0.972D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.12D-05 MaxDP=1.48D-04 DE=-3.03D-06 OVMax= 1.67D-04 Cycle 6 Pass 1 IDiag 1: E= -38.2686898898865 Delta-E= -0.000000091379 Rises=F Damp=F DIIS: error= 2.54D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -38.2686898898865 IErMin= 6 ErrMin= 2.54D-05 ErrMax= 2.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-09 BMatP= 6.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.500D-03-0.108D-02 0.609D-02-0.327D-01-0.311D+00 0.134D+01 Coeff: 0.500D-03-0.108D-02 0.609D-02-0.327D-01-0.311D+00 0.134D+01 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.14D-05 MaxDP=9.46D-05 DE=-9.14D-08 OVMax= 8.80D-05 Cycle 7 Pass 1 IDiag 1: E= -38.2686899030431 Delta-E= -0.000000013157 Rises=F Damp=F DIIS: error= 1.67D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -38.2686899030431 IErMin= 7 ErrMin= 1.67D-06 ErrMax= 1.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-11 BMatP= 6.56D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-03-0.168D-03-0.218D-02 0.128D-01 0.673D-01-0.376D+00 Coeff-Com: 0.130D+01 Coeff: 0.109D-03-0.168D-03-0.218D-02 0.128D-01 0.673D-01-0.376D+00 Coeff: 0.130D+01 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=1.17D-06 MaxDP=1.07D-05 DE=-1.32D-08 OVMax= 6.50D-06 Cycle 8 Pass 1 IDiag 1: E= -38.2686899031317 Delta-E= -0.000000000089 Rises=F Damp=F DIIS: error= 1.25D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -38.2686899031317 IErMin= 8 ErrMin= 1.25D-07 ErrMax= 1.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-13 BMatP= 4.69D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.771D-05 0.747D-05 0.391D-03-0.208D-02-0.117D-01 0.619D-01 Coeff-Com: -0.239D+00 0.119D+01 Coeff: -0.771D-05 0.747D-05 0.391D-03-0.208D-02-0.117D-01 0.619D-01 Coeff: -0.239D+00 0.119D+01 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=4.51D-08 MaxDP=3.70D-07 DE=-8.86D-11 OVMax= 3.21D-07 Cycle 9 Pass 1 IDiag 1: E= -38.2686899031322 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.46D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -38.2686899031322 IErMin= 9 ErrMin= 1.46D-08 ErrMax= 1.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-15 BMatP= 3.26D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-05-0.118D-05-0.578D-04 0.287D-03 0.173D-02-0.841D-02 Coeff-Com: 0.340D-01-0.272D+00 0.124D+01 Coeff: 0.118D-05-0.118D-05-0.578D-04 0.287D-03 0.173D-02-0.841D-02 Coeff: 0.340D-01-0.272D+00 0.124D+01 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=8.30D-09 MaxDP=4.43D-08 DE=-4.26D-13 OVMax= 6.04D-08 SCF Done: E(ROHF) = -38.2686899031 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0010 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 KE= 3.823088553604D+01 PE=-9.479850090294D+01 EE= 1.549069076256D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Leave Link 502 at Mon Mar 25 23:46:38 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 ExpMin= 1.22D-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 1.25D-04 Largest core mixing into a valence orbital is 3.83D-05 Largest valence mixing into a core orbital is 1.61D-04 Largest core mixing into a valence orbital is 5.75D-05 Range of M.O.s used for correlation: 2 19 NBasis= 19 NAE= 4 NBE= 3 NFC= 1 NFV= 0 NROrb= 18 NOA= 3 NOB= 2 NVA= 15 NVB= 16 Singles contribution to E2= -0.2511834218D-02 Leave Link 801 at Mon Mar 25 23:46:39 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= 3 LenV= 33383986 LASXX= 1930 LTotXX= 1930 LenRXX= 1930 LTotAB= 2496 MaxLAS= 11340 LenRXY= 11340 NonZer= 12636 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 734166 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 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. ModeAB= 2 MOrb= 2 LenV= 33383986 LASXX= 1396 LTotXX= 1396 LenRXX= 7560 LTotAB= 1251 MaxLAS= 7560 LenRXY= 1251 NonZer= 8424 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 729707 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 2. (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 = 0.3384812786D-02 E2= -0.9159144582D-02 alpha-beta T2 = 0.2716232471D-01 E2= -0.6942699736D-01 beta-beta T2 = 0.8825192226D-03 E2= -0.2405493941D-02 ANorm= 0.1016273435D+01 E2 = -0.8350347010D-01 EUMP2 = -0.38352193373231D+02 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 E(PUHF)= -0.38268689903D+02 E(PMP2)= -0.38352193373D+02 Leave Link 804 at Mon Mar 25 23:46:39 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 1 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=840442. 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= 190 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= 16 NAB= 6 NAA= 3 NBB= 1. DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. MP4(R+Q)= 0.20549040D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 1.1389007D-02 conv= 1.00D-05. RLE energy= -0.0820112097 E3= -0.19031440D-01 EROMP3= -0.38371224814D+02 E4(SDQ)= -0.44303053D-02 ROMP4(SDQ)= -0.38375655119D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.81982577E-01 E(Corr)= -38.350672480 NORM(A)= 0.10156150D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. Norm of the A-vectors is 1.3744487D-01 conv= 1.00D-05. RLE energy= -0.0836527388 DE(Corr)= -0.10065575 E(CORR)= -38.369345652 Delta=-1.87D-02 NORM(A)= 0.10163145D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. Norm of the A-vectors is 1.2977907D-01 conv= 1.00D-05. RLE energy= -0.0883276894 DE(Corr)= -0.10110512 E(CORR)= -38.369795022 Delta=-4.49D-04 NORM(A)= 0.10186756D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. Norm of the A-vectors is 1.0672213D-01 conv= 1.00D-05. RLE energy= -0.1062995455 DE(Corr)= -0.10261932 E(CORR)= -38.371309227 Delta=-1.51D-03 NORM(A)= 0.10309114D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. Norm of the A-vectors is 1.6063613D-02 conv= 1.00D-05. RLE energy= -0.1084381716 DE(Corr)= -0.10838719 E(CORR)= -38.377077095 Delta=-5.77D-03 NORM(A)= 0.10328072D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. Norm of the A-vectors is 5.0083213D-03 conv= 1.00D-05. RLE energy= -0.1093313516 DE(Corr)= -0.10905332 E(CORR)= -38.377743221 Delta=-6.66D-04 NORM(A)= 0.10336733D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. Norm of the A-vectors is 7.0080006D-04 conv= 1.00D-05. RLE energy= -0.1093547861 DE(Corr)= -0.10934478 E(CORR)= -38.378034684 Delta=-2.91D-04 NORM(A)= 0.10337083D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. Norm of the A-vectors is 1.8628068D-04 conv= 1.00D-05. RLE energy= -0.1093508983 DE(Corr)= -0.10935122 E(CORR)= -38.378041120 Delta=-6.44D-06 NORM(A)= 0.10337084D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. Norm of the A-vectors is 4.6606079D-05 conv= 1.00D-05. RLE energy= -0.1093508315 DE(Corr)= -0.10935073 E(CORR)= -38.378040636 Delta= 4.84D-07 NORM(A)= 0.10337091D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. Norm of the A-vectors is 1.2721677D-05 conv= 1.00D-05. RLE energy= -0.1093507758 DE(Corr)= -0.10935080 E(CORR)= -38.378040702 Delta=-6.62D-08 NORM(A)= 0.10337092D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. Norm of the A-vectors is 5.2539808D-06 conv= 1.00D-05. RLE energy= -0.1093507560 DE(Corr)= -0.10935078 E(CORR)= -38.378040681 Delta= 2.09D-08 NORM(A)= 0.10337092D+01 CI/CC converged in 11 iterations to DelEn= 2.09D-08 Conv= 1.00D-07 ErrA1= 5.25D-06 Conv= 1.00D-05 Largest amplitude= 9.95D-02 Time for triples= 0.84 seconds. T4(CCSD)= -0.18692116D-02 T5(CCSD)= -0.19561498D-05 CCSD(T)= -0.38379911849D+02 Discarding MO integrals. Leave Link 913 at Mon Mar 25 23:46:44 2019, MaxMem= 33554432 cpu: 2.5 (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) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -11.32563 -0.86782 -0.46935 -0.41055 Alpha virt. eigenvalues -- 0.04889 0.20695 0.63590 0.64600 0.72563 Alpha virt. eigenvalues -- 0.74476 0.92165 1.21082 1.23526 1.37085 Alpha virt. eigenvalues -- 1.37117 1.82447 1.99329 1.99480 2.64071 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O V Eigenvalues -- -11.32563 -0.86782 -0.46935 -0.41055 0.04889 1 1 C 1S 0.99767 -0.18239 -0.10570 0.00000 0.00000 2 2S 0.01492 0.40712 0.23475 0.00000 0.00000 3 3S -0.00432 0.37243 0.45730 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.45233 5 4PY 0.00000 0.00000 0.00000 0.64993 0.00000 6 4PZ -0.00273 -0.14987 0.45424 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.67740 8 5PY 0.00000 0.00000 0.00000 0.48238 0.00000 9 5PZ 0.00109 -0.03867 0.27498 0.00000 0.00000 10 6D 0 0.00122 0.01576 -0.03754 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.02486 12 6D-1 0.00000 0.00000 0.00000 -0.02771 0.00000 13 6D+2 -0.00037 -0.00214 -0.00036 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 H 1S -0.00130 0.31631 -0.29972 0.00000 0.00000 16 2S 0.00159 0.06120 -0.15907 0.00000 0.00000 17 3PX 0.00000 0.00000 0.00000 0.00000 0.01779 18 3PY 0.00000 0.00000 0.00000 0.01981 0.00000 19 3PZ -0.00130 0.03386 -0.00860 0.00000 0.00000 6 7 8 9 10 V V V V V Eigenvalues -- 0.20695 0.63590 0.64600 0.72563 0.74476 1 1 C 1S 0.07982 0.04972 0.00000 0.00000 -0.01265 2 2S -0.09874 -0.05026 0.00000 0.00000 0.64846 3 3S -1.34412 -0.43817 0.00000 0.00000 -0.40806 4 4PX 0.00000 0.00000 0.00000 1.08287 0.00000 5 4PY 0.00000 0.00000 -0.97877 0.00000 0.00000 6 4PZ 0.27415 -0.32125 0.00000 0.00000 0.82561 7 5PX 0.00000 0.00000 0.00000 -0.97522 0.00000 8 5PY 0.00000 0.00000 1.08427 0.00000 0.00000 9 5PZ 0.94954 1.19892 0.00000 0.00000 -0.73430 10 6D 0 -0.03896 0.15724 0.00000 0.00000 0.19587 11 6D+1 0.00000 0.00000 0.00000 -0.01096 0.00000 12 6D-1 0.00000 0.00000 0.00504 0.00000 0.00000 13 6D+2 0.00121 0.00481 0.00000 0.00000 0.00168 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 H 1S 0.02238 1.00301 0.00000 0.00000 0.53833 16 2S 2.09507 -0.03741 0.00000 0.00000 -0.66861 17 3PX 0.00000 0.00000 0.00000 0.05277 0.00000 18 3PY 0.00000 0.00000 -0.04153 0.00000 0.00000 19 3PZ 0.02844 -0.03248 0.00000 0.00000 -0.18788 11 12 13 14 15 V V V V V Eigenvalues -- 0.92165 1.21082 1.23526 1.37085 1.37117 1 1 C 1S 0.01134 0.00000 0.00000 0.00000 -0.00034 2 2S -1.63251 0.00000 0.00000 0.00000 0.00930 3 3S 2.79151 0.00000 0.00000 0.00000 -0.01444 4 4PX 0.00000 0.00000 0.10530 0.00000 0.00000 5 4PY 0.00000 0.09624 0.00000 0.00000 0.00000 6 4PZ 0.33744 0.00000 0.00000 0.00000 -0.00026 7 5PX 0.00000 0.00000 0.09759 0.00000 0.00000 8 5PY 0.00000 0.10186 0.00000 0.00000 0.00000 9 5PZ -1.14954 0.00000 0.00000 0.00000 0.00298 10 6D 0 0.12387 0.00000 0.00000 0.00000 -0.00397 11 6D+1 0.00000 0.00000 0.69138 0.00000 0.00000 12 6D-1 0.00000 0.69206 0.00000 0.00000 0.00000 13 6D+2 0.00620 0.00000 0.00000 0.00000 0.99996 14 6D-2 0.00000 0.00000 0.00000 1.00000 0.00000 15 2 H 1S 0.13792 0.00000 0.00000 0.00000 -0.00310 16 2S -1.79349 0.00000 0.00000 0.00000 0.01164 17 3PX 0.00000 0.00000 -0.49815 0.00000 0.00000 18 3PY 0.00000 -0.49791 0.00000 0.00000 0.00000 19 3PZ -0.26241 0.00000 0.00000 0.00000 0.00545 16 17 18 19 V V V V Eigenvalues -- 1.82447 1.99329 1.99480 2.64071 1 1 C 1S -0.02403 0.00000 0.00000 0.05648 2 2S -0.41230 0.00000 0.00000 -0.48850 3 3S 0.65430 0.00000 0.00000 -1.27934 4 4PX 0.00000 -0.10297 0.00000 0.00000 5 4PY 0.00000 0.00000 -0.09612 0.00000 6 4PZ 0.18998 0.00000 0.00000 1.04759 7 5PX 0.00000 -0.22869 0.00000 0.00000 8 5PY 0.00000 0.00000 -0.23031 0.00000 9 5PZ -0.59092 0.00000 0.00000 0.78989 10 6D 0 0.96270 0.00000 0.00000 -1.14463 11 6D+1 0.00000 0.87263 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.87206 0.00000 13 6D+2 -0.00016 0.00000 0.00000 -0.00203 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 H 1S -0.83706 0.00000 0.00000 1.50839 16 2S -0.05181 0.00000 0.00000 0.82516 17 3PX 0.00000 1.04871 0.00000 0.00000 18 3PY 0.00000 0.00000 1.04929 0.00000 19 3PZ 0.41006 0.00000 0.00000 1.59731 Alpha Density Matrix: 1 2 3 4 5 1 1 C 1S 1.03978 2 2S -0.08419 0.22108 3 3S -0.12058 0.25891 0.34784 4 4PX 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.42241 6 4PZ -0.02340 0.04558 0.15192 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.31351 9 5PZ -0.02093 0.04882 0.11134 0.00000 0.00000 10 6D 0 0.00231 -0.00238 -0.01130 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 -0.01801 13 6D+2 0.00006 -0.00096 -0.00096 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 H 1S -0.02731 0.05840 -0.01925 0.00000 0.00000 16 2S 0.00723 -0.01240 -0.04996 0.00000 0.00000 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 3PY 0.00000 0.00000 0.00000 0.00000 0.01287 19 3PZ -0.00657 0.01175 0.00868 0.00000 0.00000 6 7 8 9 10 6 4PZ 0.22880 7 5PX 0.00000 0.00000 8 5PY 0.00000 0.00000 0.23269 9 5PZ 0.13070 0.00000 0.00000 0.07711 10 6D 0 -0.01942 0.00000 0.00000 -0.01093 0.00166 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 -0.01337 0.00000 0.00000 13 6D+2 0.00016 0.00000 0.00000 -0.00002 -0.00002 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 H 1S -0.18355 0.00000 0.00000 -0.09465 0.01624 16 2S -0.08143 0.00000 0.00000 -0.04611 0.00694 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 3PY 0.00000 0.00000 0.00955 0.00000 0.00000 19 3PZ -0.00898 0.00000 0.00000 -0.00368 0.00086 11 12 13 14 15 11 6D+1 0.00000 12 6D-1 0.00000 0.00077 13 6D+2 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 H 1S 0.00000 0.00000 -0.00057 0.00000 0.18989 16 2S 0.00000 0.00000 -0.00007 0.00000 0.06703 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 3PY 0.00000 -0.00055 0.00000 0.00000 0.00000 19 3PZ 0.00000 0.00000 -0.00007 0.00000 0.01329 16 17 18 19 16 2S 0.02905 17 3PX 0.00000 0.00000 18 3PY 0.00000 0.00000 0.00039 19 3PZ 0.00344 0.00000 0.00000 0.00122 Beta Density Matrix: 1 2 3 4 5 1 1 C 1S 1.03978 2 2S -0.08419 0.22108 3 3S -0.12058 0.25891 0.34784 4 4PX 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PZ -0.02340 0.04558 0.15192 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 5PZ -0.02093 0.04882 0.11134 0.00000 0.00000 10 6D 0 0.00231 -0.00238 -0.01130 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 0.00006 -0.00096 -0.00096 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 H 1S -0.02731 0.05840 -0.01925 0.00000 0.00000 16 2S 0.00723 -0.01240 -0.04996 0.00000 0.00000 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PZ -0.00657 0.01175 0.00868 0.00000 0.00000 6 7 8 9 10 6 4PZ 0.22880 7 5PX 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 9 5PZ 0.13070 0.00000 0.00000 0.07711 10 6D 0 -0.01942 0.00000 0.00000 -0.01093 0.00166 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 0.00016 0.00000 0.00000 -0.00002 -0.00002 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 H 1S -0.18355 0.00000 0.00000 -0.09465 0.01624 16 2S -0.08143 0.00000 0.00000 -0.04611 0.00694 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PZ -0.00898 0.00000 0.00000 -0.00368 0.00086 11 12 13 14 15 11 6D+1 0.00000 12 6D-1 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 H 1S 0.00000 0.00000 -0.00057 0.00000 0.18989 16 2S 0.00000 0.00000 -0.00007 0.00000 0.06703 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PZ 0.00000 0.00000 -0.00007 0.00000 0.01329 16 17 18 19 16 2S 0.02905 17 3PX 0.00000 0.00000 18 3PY 0.00000 0.00000 0.00000 19 3PZ 0.00344 0.00000 0.00000 0.00122 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.07957 2 2S -0.03471 0.44215 3 3S -0.04331 0.41447 0.69569 4 4PX 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.42241 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.16640 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 H 1S -0.00251 0.03651 -0.01700 0.00000 0.00000 16 2S 0.00125 -0.01137 -0.07189 0.00000 0.00000 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 3PY 0.00000 0.00000 0.00000 0.00000 0.00257 19 3PZ -0.00111 0.00898 0.00422 0.00000 0.00000 6 7 8 9 10 6 4PZ 0.45760 7 5PX 0.00000 0.00000 8 5PY 0.00000 0.00000 0.23269 9 5PZ 0.13874 0.00000 0.00000 0.15422 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00332 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 H 1S 0.13680 0.00000 0.00000 0.10663 0.01287 16 2S 0.03421 0.00000 0.00000 0.04980 0.00114 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 3PY 0.00000 0.00000 0.00268 0.00000 0.00000 19 3PZ 0.00737 0.00000 0.00000 0.00030 0.00036 11 12 13 14 15 11 6D+1 0.00000 12 6D-1 0.00000 0.00077 13 6D+2 0.00000 0.00000 0.00001 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.37977 16 2S 0.00000 0.00000 0.00000 0.00000 0.09181 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 3PY 0.00000 0.00023 0.00000 0.00000 0.00000 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 16 2S 0.05810 17 3PX 0.00000 0.00000 18 3PY 0.00000 0.00000 0.00039 19 3PZ 0.00000 0.00000 0.00000 0.00244 Gross orbital populations: Total Alpha Beta Spin 1 1 C 1S 1.99918 0.99959 0.99959 0.00000 2 2S 0.85604 0.42802 0.42802 0.00000 3 3S 0.98217 0.49109 0.49109 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 5 4PY 0.59137 0.59137 0.00000 0.59137 6 4PZ 0.77472 0.38736 0.38736 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 8 5PY 0.40176 0.40176 0.00000 0.40176 9 5PZ 0.44969 0.22484 0.22484 0.00000 10 6D 0 0.01768 0.00884 0.00884 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00100 0.00100 0.00000 0.00100 13 6D+2 0.00001 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 H 1S 0.74489 0.37244 0.37244 0.00000 16 2S 0.15305 0.07653 0.07653 0.00000 17 3PX 0.00000 0.00000 0.00000 0.00000 18 3PY 0.00587 0.00587 0.00000 0.00587 19 3PZ 0.02256 0.01128 0.01128 0.00000 Condensed to atoms (all electrons): 1 2 1 C 5.771602 0.302029 2 H 0.302029 0.624340 Atomic-Atomic Spin Densities. 1 2 1 C 0.988662 0.005473 2 H 0.005473 0.000392 Mulliken charges and spin densities: 1 2 1 C -0.073631 0.994135 2 H 0.073631 0.005865 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): = 19.2827 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.5940 Tot= 1.5940 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4906 YY= -7.5259 ZZ= -7.6564 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4004 YY= -0.6349 ZZ= -0.7654 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.9992 XYY= 0.0000 XXY= 0.0000 XXZ= -0.4597 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.7457 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4.8865 YYYY= -8.7212 ZZZZ= -14.4960 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.2679 XXZZ= -3.4031 YYZZ= -4.0921 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.808234701212D+00 E-N=-9.479850087553D+01 KE= 3.823088553604D+01 Symmetry A1 KE= 3.702063835761D+01 Symmetry A2 KE= 5.606196710394D-37 Symmetry B1 KE= 9.075400226448D-33 Symmetry B2 KE= 1.210247178430D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -11.325631 16.049874 2 O -0.867819 1.293719 3 O -0.469346 1.166727 4 O -0.410551 1.210247 5 V 0.048886 0.820310 6 V 0.206946 0.636115 7 V 0.635899 1.222255 8 V 0.646001 1.831558 9 V 0.725630 2.217725 10 V 0.744759 2.040403 11 V 0.921647 2.055898 12 V 1.210825 1.754288 13 V 1.235263 1.756121 14 V 1.370854 1.925000 15 V 1.371172 1.924997 16 V 1.824471 2.446343 17 V 1.993289 2.430714 18 V 1.994797 2.428778 19 V 2.640713 4.045635 Total kinetic energy from orbitals= 3.944113271447D+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 -0.615022 1.227226 -0.612204 2 Atom -0.066532 -0.000985 0.067518 -------------------------------------------------------- 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 -0.6150 -82.530 -29.449 -27.529 1.0000 0.0000 0.0000 1 C(13) Bbb -0.6122 -82.152 -29.314 -27.403 0.0000 0.0000 1.0000 Bcc 1.2272 164.682 58.763 54.932 0.0000 1.0000 0.0000 Baa -0.0665 -35.498 -12.667 -11.841 1.0000 0.0000 0.0000 2 H(1) Bbb -0.0010 -0.526 -0.188 -0.175 0.0000 1.0000 0.0000 Bcc 0.0675 36.024 12.854 12.016 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Mar 25 23:46:45 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\C1H1(2)\LOOS\25-Mar-2019 \0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\C\H,1,1.13062603\\V ersion=ES64L-G09RevD.01\HF=-38.2686899\MP2=-38.3521934\MP3=-38.3712248 \PUHF=-38.2686899\PMP2-0=-38.3521934\MP4SDQ=-38.3756551\CCSD=-38.37804 07\CCSD(T)=-38.3799118\RMSD=8.305e-09\PG=C*V [C*(H1C1)]\\@ WERE I TO AWAIT PERFECTION, MY BOOK WOULD NEVER BE FINISHED. -- HISTORY OF CHINESE WRITING TAI T'UNG, 13TH CENTURY Job cpu time: 0 days 0 hours 0 minutes 3.9 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 25 23:46:45 2019.