Entering Gaussian System, Link 0=g09 Input=CH4.inp Output=CH4.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39853.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39854. 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 23:48:39 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 RCH H 1 RCH 2 109.47122 H 1 RCH 2 109.47122 3 109.47122 1 H 1 RCH 2 109.47122 3 109.47122 -1 Variables: RCH 1.09185 5 tetrahedral angles replaced. NAtoms= 5 NQM= 5 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. 5 tetrahedral angles replaced. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 IAtWgt= 12 1 1 1 1 AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Mon Mar 25 23:48:39 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.091854 3 1 0 1.029410 0.000000 -0.363951 4 1 0 -0.514705 0.891495 -0.363951 5 1 0 -0.514705 -0.891495 -0.363951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091854 0.000000 3 H 1.091854 1.782990 0.000000 4 H 1.091854 1.782990 1.782990 0.000000 5 H 1.091854 1.782990 1.782990 1.782990 0.000000 Stoichiometry CH4 Framework group TD[O(C),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.630382 0.630382 0.630382 3 1 0 -0.630382 -0.630382 0.630382 4 1 0 0.630382 -0.630382 -0.630382 5 1 0 -0.630382 0.630382 -0.630382 --------------------------------------------------------------------- Rotational constants (GHZ): 157.7371648 157.7371648 157.7371648 Leave Link 202 at Mon Mar 25 23:48:39 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 2 primitive shells out of 42 were deleted. AO basis set (Overlap normalization): Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 0.6665000000D+04 0.6935163173D-03 0.1000000000D+04 0.5341502433D-02 0.2280000000D+03 0.2713667141D-01 0.6471000000D+02 0.1019923853D+00 0.2106000000D+02 0.2755086365D+00 0.7495000000D+01 0.4510864331D+00 0.2797000000D+01 0.2875657448D+00 Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 0.6665000000D+04 0.7733547404D-05 0.2280000000D+03 0.2780721367D-03 0.6471000000D+02 -0.2578756542D-02 0.2106000000D+02 -0.8950876838D-02 0.7495000000D+01 -0.1060588547D+00 0.2797000000D+01 -0.1315176856D+00 0.5215000000D+00 0.1099486598D+01 Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 0.1596000000D+00 0.1000000000D+01 Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.000000000000 0.9439000000D+01 0.5697925159D-01 0.2002000000D+01 0.3132072115D+00 0.5456000000D+00 0.7603767417D+00 Atom C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 0.1517000000D+00 0.1000000000D+01 Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.000000000000 0.5500000000D+00 0.1000000000D+01 Atom H2 Shell 7 S 3 bf 15 - 15 1.191249925884 1.191249925884 1.191249925884 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 1.191249925884 1.191249925884 1.191249925884 0.1220000000D+00 0.1000000000D+01 Atom H2 Shell 9 P 1 bf 17 - 19 1.191249925884 1.191249925884 1.191249925884 0.7270000000D+00 0.1000000000D+01 Atom H3 Shell 10 S 3 bf 20 - 20 -1.191249925884 -1.191249925884 1.191249925884 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H3 Shell 11 S 1 bf 21 - 21 -1.191249925884 -1.191249925884 1.191249925884 0.1220000000D+00 0.1000000000D+01 Atom H3 Shell 12 P 1 bf 22 - 24 -1.191249925884 -1.191249925884 1.191249925884 0.7270000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 25 - 25 1.191249925884 -1.191249925884 -1.191249925884 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H4 Shell 14 S 1 bf 26 - 26 1.191249925884 -1.191249925884 -1.191249925884 0.1220000000D+00 0.1000000000D+01 Atom H4 Shell 15 P 1 bf 27 - 29 1.191249925884 -1.191249925884 -1.191249925884 0.7270000000D+00 0.1000000000D+01 Atom H5 Shell 16 S 3 bf 30 - 30 -1.191249925884 1.191249925884 -1.191249925884 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H5 Shell 17 S 1 bf 31 - 31 -1.191249925884 1.191249925884 -1.191249925884 0.1220000000D+00 0.1000000000D+01 Atom H5 Shell 18 P 1 bf 32 - 34 -1.191249925884 1.191249925884 -1.191249925884 0.7270000000D+00 0.1000000000D+01 There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 8 symmetry adapted cartesian basis functions of B3 symmetry. There are 10 symmetry adapted basis functions of A symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. There are 8 symmetry adapted basis functions of B3 symmetry. 34 basis functions, 61 primitive gaussians, 35 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.4125731779 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= 5 NActive= 5 NUniq= 2 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 Mar 25 23:48:39 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 34 RedAO= T EigKep= 3.13D-02 NBF= 10 8 8 8 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 10 8 8 8 Leave Link 302 at Mon Mar 25 23:48:40 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 23:48:40 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= -40.3682240425133 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Leave Link 401 at Mon Mar 25 23:48:40 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=1040371. IVT= 23235 IEndB= 23235 NGot= 33554432 MDV= 33439926 LenX= 33439926 LenY= 33438260 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= 595 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -40.0777339413843 DIIS: error= 7.47D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -40.0777339413843 IErMin= 1 ErrMin= 7.47D-02 ErrMax= 7.47D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-01 BMatP= 1.19D-01 IDIUse=3 WtCom= 2.53D-01 WtEn= 7.47D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.655 Goal= None Shift= 0.000 GapD= 0.655 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=9.97D-03 MaxDP=1.28D-01 OVMax= 1.44D-01 Cycle 2 Pass 1 IDiag 1: E= -40.1804363695854 Delta-E= -0.102702428201 Rises=F Damp=F DIIS: error= 2.95D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -40.1804363695854 IErMin= 2 ErrMin= 2.95D-02 ErrMax= 2.95D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-02 BMatP= 1.19D-01 IDIUse=3 WtCom= 7.05D-01 WtEn= 2.95D-01 Coeff-Com: 0.265D+00 0.735D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.187D+00 0.813D+00 Gap= 0.745 Goal= None Shift= 0.000 RMSDP=3.00D-03 MaxDP=3.43D-02 DE=-1.03D-01 OVMax= 4.27D-02 Cycle 3 Pass 1 IDiag 1: E= -40.1983026512469 Delta-E= -0.017866281662 Rises=F Damp=F DIIS: error= 3.97D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -40.1983026512469 IErMin= 3 ErrMin= 3.97D-03 ErrMax= 3.97D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-04 BMatP= 1.87D-02 IDIUse=3 WtCom= 9.60D-01 WtEn= 3.97D-02 Coeff-Com: -0.349D-01 0.409D-01 0.994D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.335D-01 0.393D-01 0.994D+00 Gap= 0.735 Goal= None Shift= 0.000 RMSDP=4.67D-04 MaxDP=5.11D-03 DE=-1.79D-02 OVMax= 6.68D-03 Cycle 4 Pass 1 IDiag 1: E= -40.1987016020764 Delta-E= -0.000398950829 Rises=F Damp=F DIIS: error= 4.38D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -40.1987016020764 IErMin= 4 ErrMin= 4.38D-04 ErrMax= 4.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-06 BMatP= 3.23D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.38D-03 Coeff-Com: 0.945D-02-0.276D-01-0.344D+00 0.136D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.940D-02-0.274D-01-0.342D+00 0.136D+01 Gap= 0.735 Goal= None Shift= 0.000 RMSDP=1.02D-04 MaxDP=6.49D-04 DE=-3.99D-04 OVMax= 1.10D-03 Cycle 5 Pass 1 IDiag 1: E= -40.1987088199823 Delta-E= -0.000007217906 Rises=F Damp=F DIIS: error= 2.59D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -40.1987088199823 IErMin= 5 ErrMin= 2.59D-05 ErrMax= 2.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-08 BMatP= 3.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-02 0.602D-02 0.759D-01-0.348D+00 0.127D+01 Coeff: -0.195D-02 0.602D-02 0.759D-01-0.348D+00 0.127D+01 Gap= 0.735 Goal= None Shift= 0.000 RMSDP=1.32D-05 MaxDP=7.31D-05 DE=-7.22D-06 OVMax= 9.71D-05 Cycle 6 Pass 1 IDiag 1: E= -40.1987088665663 Delta-E= -0.000000046584 Rises=F Damp=F DIIS: error= 1.19D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -40.1987088665663 IErMin= 6 ErrMin= 1.19D-06 ErrMax= 1.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-11 BMatP= 2.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-03-0.412D-03-0.542D-02 0.251D-01-0.101D+00 0.108D+01 Coeff: 0.143D-03-0.412D-03-0.542D-02 0.251D-01-0.101D+00 0.108D+01 Gap= 0.735 Goal= None Shift= 0.000 RMSDP=5.13D-07 MaxDP=3.05D-06 DE=-4.66D-08 OVMax= 2.47D-06 Cycle 7 Pass 1 IDiag 1: E= -40.1987088666102 Delta-E= -0.000000000044 Rises=F Damp=F DIIS: error= 1.43D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -40.1987088666102 IErMin= 7 ErrMin= 1.43D-07 ErrMax= 1.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-13 BMatP= 2.56D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.306D-05-0.155D-04-0.137D-03 0.608D-03-0.217D-02-0.121D+00 Coeff-Com: 0.112D+01 Coeff: 0.306D-05-0.155D-04-0.137D-03 0.608D-03-0.217D-02-0.121D+00 Coeff: 0.112D+01 Gap= 0.735 Goal= None Shift= 0.000 RMSDP=8.12D-08 MaxDP=4.63D-07 DE=-4.39D-11 OVMax= 3.82D-07 Cycle 8 Pass 1 IDiag 1: E= -40.1987088666112 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.49D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -40.1987088666112 IErMin= 8 ErrMin= 1.49D-08 ErrMax= 1.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-15 BMatP= 5.40D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-06 0.578D-06 0.810D-06-0.747D-05 0.979D-04 0.177D-01 Coeff-Com: -0.193D+00 0.118D+01 Coeff: 0.105D-06 0.578D-06 0.810D-06-0.747D-05 0.979D-04 0.177D-01 Coeff: -0.193D+00 0.118D+01 Gap= 0.735 Goal= None Shift= 0.000 RMSDP=4.48D-09 MaxDP=2.74D-08 DE=-1.03D-12 OVMax= 2.49D-08 SCF Done: E(ROHF) = -40.1987088666 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0026 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 4.009294573940D+01 PE=-1.197462981280D+02 EE= 2.604207034406D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Mar 25 23:48:40 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 24 NOp2=4 NOpUse= 24 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= 1.22D-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 1.02D-04 Largest core mixing into a valence orbital is 3.33D-05 Largest valence mixing into a core orbital is 1.02D-04 Largest core mixing into a valence orbital is 3.33D-05 Range of M.O.s used for correlation: 2 34 NBasis= 34 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 33 NOA= 4 NOB= 4 NVA= 29 NVB= 29 Singles contribution to E2= -0.1362081808D-16 Leave Link 801 at Mon Mar 25 23:48:41 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= 4 MOrb= 4 LenV= 33363018 LASXX= 15951 LTotXX= 15951 LenRXX= 33648 LTotAB= 17697 MaxLAS= 38016 LenRXY= 0 NonZer= 49599 LenScr= 720896 LnRSAI= 38016 LnScr1= 720896 LExtra= 0 Total= 1513456 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= 33363018 LASXX= 15951 LTotXX= 15951 LenRXX= 29676 LTotAB= 13725 MaxLAS= 38016 LenRXY= 0 NonZer= 45627 LenScr= 720896 LnRSAI= 38016 LnScr1= 720896 LExtra= 0 Total= 1509484 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 = 0.5316762541D-02 E2= -0.1513272699D-01 alpha-beta T2 = 0.4377862457D-01 E2= -0.1310469667D+00 beta-beta T2 = 0.5316762541D-02 E2= -0.1513272699D-01 ANorm= 0.1026845728D+01 E2 = -0.1613124206D+00 EUMP2 = -0.40360021287243D+02 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.40198708867D+02 E(PMP2)= -0.40360021287D+02 Leave Link 804 at Mon Mar 25 23:48:41 2019, MaxMem= 33554432 cpu: 0.2 (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=1000888. 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= 595 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)= 0.22897327D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 2.1933176D-02 conv= 1.00D-05. RLE energy= -0.1587436981 E3= -0.20287038D-01 EROMP3= -0.40380308325D+02 E4(SDQ)= -0.28151149D-02 ROMP4(SDQ)= -0.40383123440D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.15870213 E(Corr)= -40.357410999 NORM(A)= 0.10259414D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.8982581D-01 conv= 1.00D-05. RLE energy= -0.1613051492 DE(Corr)= -0.17865573 E(CORR)= -40.377364595 Delta=-2.00D-02 NORM(A)= 0.10267927D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.7246308D-01 conv= 1.00D-05. RLE energy= -0.1785222638 DE(Corr)= -0.17922633 E(CORR)= -40.377935197 Delta=-5.71D-04 NORM(A)= 0.10335371D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 5.0282765D-02 conv= 1.00D-05. RLE energy= -0.1851348041 DE(Corr)= -0.18323316 E(CORR)= -40.381942026 Delta=-4.01D-03 NORM(A)= 0.10367147D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 3.2593824D-03 conv= 1.00D-05. RLE energy= -0.1854281116 DE(Corr)= -0.18490155 E(CORR)= -40.383610417 Delta=-1.67D-03 NORM(A)= 0.10368752D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 4.2676988D-03 conv= 1.00D-05. RLE energy= -0.1848374256 DE(Corr)= -0.18497639 E(CORR)= -40.383685254 Delta=-7.48D-05 NORM(A)= 0.10365922D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.1366421D-04 conv= 1.00D-05. RLE energy= -0.1848403279 DE(Corr)= -0.18483925 E(CORR)= -40.383548121 Delta= 1.37D-04 NORM(A)= 0.10365934D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.9588572D-05 conv= 1.00D-05. RLE energy= -0.1848398142 DE(Corr)= -0.18483987 E(CORR)= -40.383548737 Delta=-6.16D-07 NORM(A)= 0.10365932D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 3.5105673D-06 conv= 1.00D-05. RLE energy= -0.1848397918 DE(Corr)= -0.18483978 E(CORR)= -40.383548650 Delta= 8.73D-08 NORM(A)= 0.10365932D+01 CI/CC converged in 9 iterations to DelEn= 8.73D-08 Conv= 1.00D-07 ErrA1= 3.51D-06 Conv= 1.00D-05 Largest amplitude= 2.52D-02 Time for triples= 12.27 seconds. T4(CCSD)= -0.38048756D-02 T5(CCSD)= 0.88007025D-04 CCSD(T)= -0.40387265518D+02 Discarding MO integrals. Leave Link 913 at Mon Mar 25 23:49:27 2019, MaxMem= 33554432 cpu: 14.5 (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 (A1) (A1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.21707 -0.94124 -0.54210 -0.54210 -0.54210 Alpha virt. eigenvalues -- 0.19279 0.27373 0.27373 0.27373 0.58957 Alpha virt. eigenvalues -- 0.58957 0.58957 0.88824 0.88824 0.88824 Alpha virt. eigenvalues -- 0.93143 1.13127 1.13127 1.25613 1.68437 Alpha virt. eigenvalues -- 1.68437 1.68437 1.89166 1.89166 1.89166 Alpha virt. eigenvalues -- 2.20942 2.20942 2.20942 2.54029 2.54029 Alpha virt. eigenvalues -- 2.74328 2.79018 2.79018 2.79018 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (T2)--O (T2)--O (T2)--O Eigenvalues -- -11.21707 -0.94124 -0.54210 -0.54210 -0.54210 1 1 C 1S 0.99729 -0.18797 0.00000 0.00000 0.00000 2 2S 0.01853 0.36381 0.00000 0.00000 0.00000 3 3S -0.00818 0.23870 0.00000 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 0.42306 0.00000 5 4PY 0.00000 0.00000 0.42306 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.42306 7 5PX 0.00000 0.00000 0.00000 0.19806 0.00000 8 5PY 0.00000 0.00000 0.19806 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.19806 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.02701 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.02701 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 0.02701 15 2 H 1S 0.00000 0.18454 0.22441 0.22441 0.22441 16 2S 0.00123 0.02853 0.09393 0.09393 0.09393 17 3PX 0.00025 -0.01508 -0.01184 0.00121 -0.01184 18 3PY 0.00025 -0.01508 0.00121 -0.01184 -0.01184 19 3PZ 0.00025 -0.01508 -0.01184 -0.01184 0.00121 20 3 H 1S 0.00000 0.18454 -0.22441 -0.22441 0.22441 21 2S 0.00123 0.02853 -0.09393 -0.09393 0.09393 22 3PX -0.00025 0.01508 -0.01184 0.00121 0.01184 23 3PY -0.00025 0.01508 0.00121 -0.01184 0.01184 24 3PZ 0.00025 -0.01508 0.01184 0.01184 0.00121 25 4 H 1S 0.00000 0.18454 -0.22441 0.22441 -0.22441 26 2S 0.00123 0.02853 -0.09393 0.09393 -0.09393 27 3PX 0.00025 -0.01508 0.01184 0.00121 0.01184 28 3PY -0.00025 0.01508 0.00121 0.01184 -0.01184 29 3PZ -0.00025 0.01508 -0.01184 0.01184 0.00121 30 5 H 1S 0.00000 0.18454 0.22441 -0.22441 -0.22441 31 2S 0.00123 0.02853 0.09393 -0.09393 -0.09393 32 3PX -0.00025 0.01508 0.01184 0.00121 -0.01184 33 3PY 0.00025 -0.01508 0.00121 0.01184 0.01184 34 3PZ -0.00025 0.01508 0.01184 -0.01184 0.00121 6 7 8 9 10 (A1)--V (T2)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.19279 0.27373 0.27373 0.27373 0.58957 1 1 C 1S -0.12926 0.00000 0.00000 0.00000 0.00000 2 2S 0.07236 0.00000 0.00000 0.00000 0.00000 3 3S 2.34949 0.00000 0.00000 0.00000 0.00000 4 4PX 0.00000 0.00000 0.29834 0.00000 0.00000 5 4PY 0.00000 0.29834 0.00000 0.00000 -0.30302 6 4PZ 0.00000 0.00000 0.00000 0.29834 0.00000 7 5PX 0.00000 0.00000 1.41251 0.00000 0.00000 8 5PY 0.00000 1.41251 0.00000 0.00000 1.20957 9 5PZ 0.00000 0.00000 0.00000 1.41251 0.00000 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 11 6D+1 0.00000 0.02324 0.00000 0.00000 -0.12569 12 6D-1 0.00000 0.00000 0.02324 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 0.02324 0.00000 15 2 H 1S -0.01092 -0.02930 -0.02930 -0.02930 -0.47941 16 2S -0.84729 -1.30541 -1.30541 -1.30541 0.04142 17 3PX 0.00796 0.01033 0.01028 0.01033 -0.01571 18 3PY 0.00796 0.01028 0.01033 0.01033 0.01583 19 3PZ 0.00796 0.01033 0.01033 0.01028 -0.01571 20 3 H 1S -0.01092 0.02930 0.02930 -0.02930 0.47941 21 2S -0.84729 1.30541 1.30541 -1.30541 -0.04142 22 3PX -0.00796 0.01033 0.01028 -0.01033 -0.01571 23 3PY -0.00796 0.01028 0.01033 -0.01033 0.01583 24 3PZ 0.00796 -0.01033 -0.01033 0.01028 0.01571 25 4 H 1S -0.01092 0.02930 -0.02930 0.02930 0.47941 26 2S -0.84729 1.30541 -1.30541 1.30541 -0.04142 27 3PX 0.00796 -0.01033 0.01028 -0.01033 0.01571 28 3PY -0.00796 0.01028 -0.01033 0.01033 0.01583 29 3PZ -0.00796 0.01033 -0.01033 0.01028 -0.01571 30 5 H 1S -0.01092 -0.02930 0.02930 0.02930 -0.47941 31 2S -0.84729 -1.30541 1.30541 1.30541 0.04142 32 3PX -0.00796 -0.01033 0.01028 0.01033 0.01571 33 3PY 0.00796 0.01028 -0.01033 -0.01033 0.01583 34 3PZ -0.00796 -0.01033 0.01033 0.01028 0.01571 11 12 13 14 15 (T2)--V (T2)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.58957 0.58957 0.88824 0.88824 0.88824 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4PX 0.00000 -0.30302 0.00000 0.00000 -0.83958 5 4PY 0.00000 0.00000 -0.83958 0.00000 0.00000 6 4PZ -0.30302 0.00000 0.00000 -0.83958 0.00000 7 5PX 0.00000 1.20957 0.00000 0.00000 1.72164 8 5PY 0.00000 0.00000 1.72164 0.00000 0.00000 9 5PZ 1.20957 0.00000 0.00000 1.72164 0.00000 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.33844 0.00000 0.00000 12 6D-1 0.00000 -0.12569 0.00000 0.00000 0.33844 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 -0.12569 0.00000 0.00000 0.33844 0.00000 15 2 H 1S -0.47941 -0.47941 0.20253 0.20253 0.20253 16 2S 0.04142 0.04142 -1.04177 -1.04177 -1.04177 17 3PX -0.01571 0.01583 0.12619 0.12619 0.04885 18 3PY -0.01571 -0.01571 0.04885 0.12619 0.12619 19 3PZ 0.01583 -0.01571 0.12619 0.04885 0.12619 20 3 H 1S -0.47941 0.47941 -0.20253 0.20253 -0.20253 21 2S 0.04142 -0.04142 1.04177 -1.04177 1.04177 22 3PX 0.01571 0.01583 0.12619 -0.12619 0.04885 23 3PY 0.01571 -0.01571 0.04885 -0.12619 0.12619 24 3PZ 0.01583 0.01571 -0.12619 0.04885 -0.12619 25 4 H 1S 0.47941 -0.47941 -0.20253 -0.20253 0.20253 26 2S -0.04142 0.04142 1.04177 1.04177 -1.04177 27 3PX 0.01571 0.01583 -0.12619 -0.12619 0.04885 28 3PY -0.01571 0.01571 0.04885 0.12619 -0.12619 29 3PZ 0.01583 0.01571 0.12619 0.04885 -0.12619 30 5 H 1S 0.47941 0.47941 0.20253 -0.20253 -0.20253 31 2S -0.04142 -0.04142 -1.04177 1.04177 1.04177 32 3PX -0.01571 0.01583 -0.12619 0.12619 0.04885 33 3PY 0.01571 0.01571 0.04885 -0.12619 -0.12619 34 3PZ 0.01583 -0.01571 -0.12619 0.04885 0.12619 16 17 18 19 20 (A1)--V (E)--V (E)--V (A1)--V (T1)--V Eigenvalues -- 0.93143 1.13127 1.13127 1.25613 1.68437 1 1 C 1S 0.08980 0.00000 0.00000 -0.10555 0.00000 2 2S -0.82308 0.00000 0.00000 -1.83356 0.00000 3 3S 1.24338 0.00000 0.00000 4.95135 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00000 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 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6D 0 0.00000 0.50962 -0.15130 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 0.15130 0.50962 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 H 1S 0.54105 0.00000 0.00000 -0.59785 0.00000 16 2S -0.49485 0.00000 0.00000 -0.70962 0.00000 17 3PX 0.10748 -0.05087 0.21246 0.03336 0.00000 18 3PY 0.10748 -0.15856 -0.15028 0.03336 0.36915 19 3PZ 0.10748 0.20943 -0.06218 0.03336 -0.36915 20 3 H 1S 0.54105 0.00000 0.00000 -0.59785 0.00000 21 2S -0.49485 0.00000 0.00000 -0.70962 0.00000 22 3PX -0.10748 0.05087 -0.21246 -0.03336 0.00000 23 3PY -0.10748 0.15856 0.15028 -0.03336 0.36915 24 3PZ 0.10748 0.20943 -0.06218 0.03336 0.36915 25 4 H 1S 0.54105 0.00000 0.00000 -0.59785 0.00000 26 2S -0.49485 0.00000 0.00000 -0.70962 0.00000 27 3PX 0.10748 -0.05087 0.21246 0.03336 0.00000 28 3PY -0.10748 0.15856 0.15028 -0.03336 -0.36915 29 3PZ -0.10748 -0.20943 0.06218 -0.03336 0.36915 30 5 H 1S 0.54105 0.00000 0.00000 -0.59785 0.00000 31 2S -0.49485 0.00000 0.00000 -0.70962 0.00000 32 3PX -0.10748 0.05087 -0.21246 -0.03336 0.00000 33 3PY 0.10748 -0.15856 -0.15028 0.03336 -0.36915 34 3PZ -0.10748 -0.20943 0.06218 -0.03336 -0.36915 21 22 23 24 25 (T1)--V (T1)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 1.68437 1.68437 1.89166 1.89166 1.89166 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4PX 0.00000 0.00000 -0.05528 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 -0.05528 6 4PZ 0.00000 0.00000 0.00000 -0.05528 0.00000 7 5PX 0.00000 0.00000 1.00004 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 1.00004 9 5PZ 0.00000 0.00000 0.00000 1.00004 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 0.66196 12 6D-1 0.00000 0.00000 0.66196 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 0.66196 0.00000 15 2 H 1S 0.00000 0.00000 -0.45958 -0.45958 -0.45958 16 2S 0.00000 0.00000 -0.07550 -0.07550 -0.07550 17 3PX 0.36915 0.36915 -0.36903 -0.01309 -0.01309 18 3PY 0.00000 -0.36915 -0.01309 -0.01309 -0.36903 19 3PZ -0.36915 0.00000 -0.01309 -0.36903 -0.01309 20 3 H 1S 0.00000 0.00000 0.45958 -0.45958 0.45958 21 2S 0.00000 0.00000 0.07550 -0.07550 0.07550 22 3PX 0.36915 -0.36915 -0.36903 0.01309 -0.01309 23 3PY 0.00000 0.36915 -0.01309 0.01309 -0.36903 24 3PZ 0.36915 0.00000 0.01309 -0.36903 0.01309 25 4 H 1S 0.00000 0.00000 -0.45958 0.45958 0.45958 26 2S 0.00000 0.00000 -0.07550 0.07550 0.07550 27 3PX -0.36915 -0.36915 -0.36903 0.01309 0.01309 28 3PY 0.00000 -0.36915 0.01309 -0.01309 -0.36903 29 3PZ -0.36915 0.00000 0.01309 -0.36903 -0.01309 30 5 H 1S 0.00000 0.00000 0.45958 0.45958 -0.45958 31 2S 0.00000 0.00000 0.07550 0.07550 -0.07550 32 3PX -0.36915 0.36915 -0.36903 -0.01309 0.01309 33 3PY 0.00000 0.36915 0.01309 0.01309 -0.36903 34 3PZ 0.36915 0.00000 -0.01309 -0.36903 0.01309 26 27 28 29 30 (T2)--V (T2)--V (T2)--V (E)--V (E)--V Eigenvalues -- 2.20942 2.20942 2.20942 2.54029 2.54029 1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4PX 0.00000 0.00000 -0.26321 0.00000 0.00000 5 4PY 0.00000 -0.26321 0.00000 0.00000 0.00000 6 4PZ -0.26321 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 -0.68292 0.00000 0.00000 8 5PY 0.00000 -0.68292 0.00000 0.00000 0.00000 9 5PZ -0.68292 0.00000 0.00000 0.00000 0.00000 10 6D 0 0.00000 0.00000 0.00000 1.22386 -0.51201 11 6D+1 0.00000 0.82591 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.82591 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.51201 1.22386 14 6D-2 0.82591 0.00000 0.00000 0.00000 0.00000 15 2 H 1S -0.11304 -0.11304 -0.11304 0.00000 0.00000 16 2S 0.32517 0.32517 0.32517 0.00000 0.00000 17 3PX -0.29739 -0.29739 0.41898 0.06678 -0.52144 18 3PY -0.29739 0.41898 -0.29739 0.41819 0.31855 19 3PZ 0.41898 -0.29739 -0.29739 -0.48496 0.20289 20 3 H 1S -0.11304 0.11304 0.11304 0.00000 0.00000 21 2S 0.32517 -0.32517 -0.32517 0.00000 0.00000 22 3PX 0.29739 -0.29739 0.41898 -0.06678 0.52144 23 3PY 0.29739 0.41898 -0.29739 -0.41819 -0.31855 24 3PZ 0.41898 0.29739 0.29739 -0.48496 0.20289 25 4 H 1S 0.11304 0.11304 -0.11304 0.00000 0.00000 26 2S -0.32517 -0.32517 0.32517 0.00000 0.00000 27 3PX 0.29739 0.29739 0.41898 0.06678 -0.52144 28 3PY -0.29739 0.41898 0.29739 -0.41819 -0.31855 29 3PZ 0.41898 -0.29739 0.29739 0.48496 -0.20289 30 5 H 1S 0.11304 -0.11304 0.11304 0.00000 0.00000 31 2S -0.32517 0.32517 -0.32517 0.00000 0.00000 32 3PX -0.29739 0.29739 0.41898 -0.06678 0.52144 33 3PY 0.29739 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0.00000 0.00000 0.00000 0.08895 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 -0.00362 0.04532 0.04038 0.04310 0.04310 16 2S -0.00074 0.00983 0.01000 0.00960 0.00960 17 3PX -0.00035 0.00255 0.00102 0.00001 0.00212 18 3PY -0.00035 0.00255 0.00102 0.00212 0.00001 19 3PZ -0.00035 0.00255 0.00102 0.00212 0.00212 20 3 H 1S -0.00362 0.04532 0.04038 0.04310 0.04310 21 2S -0.00074 0.00983 0.01000 0.00960 0.00960 22 3PX -0.00035 0.00255 0.00102 0.00001 0.00212 23 3PY -0.00035 0.00255 0.00102 0.00212 0.00001 24 3PZ -0.00035 0.00255 0.00102 0.00212 0.00212 25 4 H 1S -0.00362 0.04532 0.04038 0.04310 0.04310 26 2S -0.00074 0.00983 0.01000 0.00960 0.00960 27 3PX -0.00035 0.00255 0.00102 0.00001 0.00212 28 3PY -0.00035 0.00255 0.00102 0.00212 0.00001 29 3PZ -0.00035 0.00255 0.00102 0.00212 0.00212 30 5 H 1S -0.00362 0.04532 0.04038 0.04310 0.04310 31 2S -0.00074 0.00983 0.01000 0.00960 0.00960 32 3PX -0.00035 0.00255 0.00102 0.00001 0.00212 33 3PY -0.00035 0.00255 0.00102 0.00212 0.00001 34 3PZ -0.00035 0.00255 0.00102 0.00212 0.00212 6 7 8 9 10 6 4PZ 0.35796 7 5PX 0.00000 0.07846 8 5PY 0.00000 0.00000 0.07846 9 5PZ 0.08895 0.00000 0.00000 0.07846 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 0.04310 0.02894 0.02894 0.02894 0.00000 16 2S 0.00960 0.01144 0.01144 0.01144 0.00000 17 3PX 0.00212 0.00009 0.00049 0.00049 0.00000 18 3PY 0.00212 0.00049 0.00009 0.00049 0.00000 19 3PZ 0.00001 0.00049 0.00049 0.00009 0.00000 20 3 H 1S 0.04310 0.02894 0.02894 0.02894 0.00000 21 2S 0.00960 0.01144 0.01144 0.01144 0.00000 22 3PX 0.00212 0.00009 0.00049 0.00049 0.00000 23 3PY 0.00212 0.00049 0.00009 0.00049 0.00000 24 3PZ 0.00001 0.00049 0.00049 0.00009 0.00000 25 4 H 1S 0.04310 0.02894 0.02894 0.02894 0.00000 26 2S 0.00960 0.01144 0.01144 0.01144 0.00000 27 3PX 0.00212 0.00009 0.00049 0.00049 0.00000 28 3PY 0.00212 0.00049 0.00009 0.00049 0.00000 29 3PZ 0.00001 0.00049 0.00049 0.00009 0.00000 30 5 H 1S 0.04310 0.02894 0.02894 0.02894 0.00000 31 2S 0.00960 0.01144 0.01144 0.01144 0.00000 32 3PX 0.00212 0.00009 0.00049 0.00049 0.00000 33 3PY 0.00212 0.00049 0.00009 0.00049 0.00000 34 3PZ 0.00001 0.00049 0.00049 0.00009 0.00000 11 12 13 14 15 11 6D+1 0.00146 12 6D-1 0.00000 0.00146 13 6D+2 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00146 15 2 H 1S 0.00283 0.00283 0.00000 0.00283 0.37027 16 2S 0.00023 0.00023 0.00000 0.00023 0.09383 17 3PX -0.00002 -0.00002 0.00000 -0.00002 0.00000 18 3PY -0.00002 -0.00002 0.00000 -0.00002 0.00000 19 3PZ -0.00002 -0.00002 0.00000 -0.00002 0.00000 20 3 H 1S 0.00283 0.00283 0.00000 0.00283 -0.00187 21 2S 0.00023 0.00023 0.00000 0.00023 -0.00714 22 3PX -0.00002 -0.00002 0.00000 -0.00002 0.00033 23 3PY -0.00002 -0.00002 0.00000 -0.00002 0.00033 24 3PZ -0.00002 -0.00002 0.00000 -0.00002 0.00000 25 4 H 1S 0.00283 0.00283 0.00000 0.00283 -0.00187 26 2S 0.00023 0.00023 0.00000 0.00023 -0.00714 27 3PX -0.00002 -0.00002 0.00000 -0.00002 0.00000 28 3PY -0.00002 -0.00002 0.00000 -0.00002 0.00033 29 3PZ -0.00002 -0.00002 0.00000 -0.00002 0.00033 30 5 H 1S 0.00283 0.00283 0.00000 0.00283 -0.00187 31 2S 0.00023 0.00023 0.00000 0.00023 -0.00714 32 3PX -0.00002 -0.00002 0.00000 -0.00002 0.00033 33 3PY -0.00002 -0.00002 0.00000 -0.00002 0.00000 34 3PZ -0.00002 -0.00002 0.00000 -0.00002 0.00033 16 17 18 19 20 16 2S 0.05457 17 3PX 0.00000 0.00102 18 3PY 0.00000 0.00000 0.00102 19 3PZ 0.00000 0.00000 0.00000 0.00102 20 3 H 1S -0.00714 0.00033 0.00033 0.00000 0.37027 21 2S -0.00801 0.00011 0.00011 0.00000 0.09383 22 3PX 0.00011 0.00002 0.00005 0.00000 0.00000 23 3PY 0.00011 0.00005 0.00002 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4 H 1S -0.00714 0.00000 0.00033 0.00033 -0.00187 26 2S -0.00801 0.00000 0.00011 0.00011 -0.00714 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00033 28 3PY 0.00011 0.00000 0.00002 0.00005 0.00000 29 3PZ 0.00011 0.00000 0.00005 0.00002 0.00033 30 5 H 1S -0.00714 0.00033 0.00000 0.00033 -0.00187 31 2S -0.00801 0.00011 0.00000 0.00011 -0.00714 32 3PX 0.00011 0.00002 0.00000 0.00005 0.00000 33 3PY 0.00000 0.00000 0.00000 0.00000 0.00033 34 3PZ 0.00011 0.00005 0.00000 0.00002 0.00033 21 22 23 24 25 21 2S 0.05457 22 3PX 0.00000 0.00102 23 3PY 0.00000 0.00000 0.00102 24 3PZ 0.00000 0.00000 0.00000 0.00102 25 4 H 1S -0.00714 0.00033 0.00000 0.00033 0.37027 26 2S -0.00801 0.00011 0.00000 0.00011 0.09383 27 3PX 0.00011 0.00002 0.00000 0.00005 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00011 0.00005 0.00000 0.00002 0.00000 30 5 H 1S -0.00714 0.00000 0.00033 0.00033 -0.00187 31 2S -0.00801 0.00000 0.00011 0.00011 -0.00714 32 3PX 0.00000 0.00000 0.00000 0.00000 0.00033 33 3PY 0.00011 0.00000 0.00002 0.00005 0.00033 34 3PZ 0.00011 0.00000 0.00005 0.00002 0.00000 26 27 28 29 30 26 2S 0.05457 27 3PX 0.00000 0.00102 28 3PY 0.00000 0.00000 0.00102 29 3PZ 0.00000 0.00000 0.00000 0.00102 30 5 H 1S -0.00714 0.00033 0.00033 0.00000 0.37027 31 2S -0.00801 0.00011 0.00011 0.00000 0.09383 32 3PX 0.00011 0.00002 0.00005 0.00000 0.00000 33 3PY 0.00011 0.00005 0.00002 0.00000 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 2S 0.05457 32 3PX 0.00000 0.00102 33 3PY 0.00000 0.00000 0.00102 34 3PZ 0.00000 0.00000 0.00000 0.00102 Gross orbital populations: Total Alpha Beta Spin 1 1 C 1S 1.99856 0.99928 0.99928 0.00000 2 2S 0.63477 0.31738 0.31738 0.00000 3 3S 0.44752 0.22376 0.22376 0.00000 4 4PX 0.67469 0.33734 0.33734 0.00000 5 4PY 0.67469 0.33734 0.33734 0.00000 6 4PZ 0.67469 0.33734 0.33734 0.00000 7 5PX 0.33317 0.16659 0.16659 0.00000 8 5PY 0.33317 0.16659 0.16659 0.00000 9 5PZ 0.33317 0.16659 0.16659 0.00000 10 6D 0 0.00000 0.00000 0.00000 0.00000 11 6D+1 0.01349 0.00674 0.00674 0.00000 12 6D-1 0.01349 0.00674 0.00674 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.01349 0.00674 0.00674 0.00000 15 2 H 1S 0.74572 0.37286 0.37286 0.00000 16 2S 0.18651 0.09326 0.09326 0.00000 17 3PX 0.01052 0.00526 0.00526 0.00000 18 3PY 0.01052 0.00526 0.00526 0.00000 19 3PZ 0.01052 0.00526 0.00526 0.00000 20 3 H 1S 0.74572 0.37286 0.37286 0.00000 21 2S 0.18651 0.09326 0.09326 0.00000 22 3PX 0.01052 0.00526 0.00526 0.00000 23 3PY 0.01052 0.00526 0.00526 0.00000 24 3PZ 0.01052 0.00526 0.00526 0.00000 25 4 H 1S 0.74572 0.37286 0.37286 0.00000 26 2S 0.18651 0.09326 0.09326 0.00000 27 3PX 0.01052 0.00526 0.00526 0.00000 28 3PY 0.01052 0.00526 0.00526 0.00000 29 3PZ 0.01052 0.00526 0.00526 0.00000 30 5 H 1S 0.74572 0.37286 0.37286 0.00000 31 2S 0.18651 0.09326 0.09326 0.00000 32 3PX 0.01052 0.00526 0.00526 0.00000 33 3PY 0.01052 0.00526 0.00526 0.00000 34 3PZ 0.01052 0.00526 0.00526 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.484938 0.414982 0.414982 0.414982 0.414982 2 H 0.414982 0.615549 -0.022249 -0.022249 -0.022249 3 H 0.414982 -0.022249 0.615549 -0.022249 -0.022249 4 H 0.414982 -0.022249 -0.022249 0.615549 -0.022249 5 H 0.414982 -0.022249 -0.022249 -0.022249 0.615549 Atomic-Atomic Spin Densities. 1 2 3 4 5 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 C -0.144867 0.000000 2 H 0.036217 0.000000 3 H 0.036217 0.000000 4 H 0.036217 0.000000 5 H 0.036217 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 Electronic spatial extent (au): = 35.6813 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= -8.3627 YY= -8.3627 ZZ= -8.3627 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 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= 0.6372 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16.1866 YYYY= -16.1866 ZZZZ= -16.1866 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.8937 XXZZ= -4.8937 YYZZ= -4.8937 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.341257317792D+01 E-N=-1.197462982158D+02 KE= 4.009294573940D+01 Symmetry A KE= 3.449025812066D+01 Symmetry B1 KE= 1.867562539580D+00 Symmetry B2 KE= 1.867562539580D+00 Symmetry B3 KE= 1.867562539580D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -11.217067 16.026483 2 (A1)--O -0.941242 1.218646 3 (T2)--O -0.542099 0.933781 4 (T2)--O -0.542099 0.933781 5 (T2)--O -0.542099 0.933781 6 (A1)--V 0.192792 0.611752 7 (T2)--V 0.273734 0.576193 8 (T2)--V 0.273734 0.576193 9 (T2)--V 0.273734 0.576193 10 (T2)--V 0.589571 1.110421 11 (T2)--V 0.589571 1.110421 12 (T2)--V 0.589571 1.110421 13 (T2)--V 0.888237 2.100534 14 (T2)--V 0.888237 2.100534 15 (T2)--V 0.888237 2.100534 16 (A1)--V 0.931429 2.200191 17 (E)--V 1.131269 1.626572 18 (E)--V 1.131269 1.626572 19 (A1)--V 1.256129 1.859007 20 (T1)--V 1.684370 2.035293 21 (T1)--V 1.684370 2.035293 22 (T1)--V 1.684370 2.035293 23 (T2)--V 1.891658 2.431391 24 (T2)--V 1.891658 2.431391 25 (T2)--V 1.891658 2.431391 26 (T2)--V 2.209419 2.667012 27 (T2)--V 2.209419 2.667012 28 (T2)--V 2.209419 2.667012 29 (E)--V 2.540292 2.987940 30 (E)--V 2.540292 2.987940 31 (A1)--V 2.743280 4.041853 32 (T2)--V 2.790175 4.415966 33 (T2)--V 2.790175 4.415966 34 (T2)--V 2.790175 4.415966 Total kinetic energy from orbitals= 4.009294573940D+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 3 H(1) 0.00000 0.00000 0.00000 0.00000 4 H(1) 0.00000 0.00000 0.00000 0.00000 5 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 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 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 H(1) 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 4 H(1) 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 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Mar 25 23:49:27 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\C1H4\LOOS\25-Mar-2019\0\ \#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\C\H,1,1.09185419\H,1,1 .09185419,2,109.47122063\H,1,1.09185419,2,109.47122063,3,109.47122063, 1\H,1,1.09185419,2,109.47122063,3,109.47122063,-1\\Version=ES64L-G09Re vD.01\State=1-A1\HF=-40.1987089\MP2=-40.3600213\MP3=-40.3803083\PUHF=- 40.1987089\PMP2-0=-40.3600213\MP4SDQ=-40.3831234\CCSD=-40.3835486\CCSD (T)=-40.3872655\RMSD=4.481e-09\PG=TD [O(C1),4C3(H1)]\\@ HO! SUCH BUGS AND GOBLINS IN MY LIFE! -- HAMLET, ACT 5, SCENE 2 Job cpu time: 0 days 0 hours 0 minutes 15.9 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 25 23:49:28 2019.