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/43352/Gau-7072.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7073. 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 5-Apr-2019 ****************************************** ----------------------------------------------------------------- #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint ----------------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,7=10,11=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 Fri Apr 5 15:05:36 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 Fri Apr 5 15:05:36 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 Fri Apr 5 15:05:36 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: Aug-CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 2 primitive shells out of 53 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 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 0.4690000000D-01 0.1000000000D+01 Atom C1 Shell 5 P 3 bf 5 - 7 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 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 0.1517000000D+00 0.1000000000D+01 Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 0.4041000000D-01 0.1000000000D+01 Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000 0.5500000000D+00 0.1000000000D+01 Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000 0.1510000000D+00 0.1000000000D+01 Atom H2 Shell 10 S 3 bf 24 - 24 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 11 S 1 bf 25 - 25 1.191249925884 1.191249925884 1.191249925884 0.1220000000D+00 0.1000000000D+01 Atom H2 Shell 12 S 1 bf 26 - 26 1.191249925884 1.191249925884 1.191249925884 0.2974000000D-01 0.1000000000D+01 Atom H2 Shell 13 P 1 bf 27 - 29 1.191249925884 1.191249925884 1.191249925884 0.7270000000D+00 0.1000000000D+01 Atom H2 Shell 14 P 1 bf 30 - 32 1.191249925884 1.191249925884 1.191249925884 0.1410000000D+00 0.1000000000D+01 Atom H3 Shell 15 S 3 bf 33 - 33 -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 16 S 1 bf 34 - 34 -1.191249925884 -1.191249925884 1.191249925884 0.1220000000D+00 0.1000000000D+01 Atom H3 Shell 17 S 1 bf 35 - 35 -1.191249925884 -1.191249925884 1.191249925884 0.2974000000D-01 0.1000000000D+01 Atom H3 Shell 18 P 1 bf 36 - 38 -1.191249925884 -1.191249925884 1.191249925884 0.7270000000D+00 0.1000000000D+01 Atom H3 Shell 19 P 1 bf 39 - 41 -1.191249925884 -1.191249925884 1.191249925884 0.1410000000D+00 0.1000000000D+01 Atom H4 Shell 20 S 3 bf 42 - 42 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 21 S 1 bf 43 - 43 1.191249925884 -1.191249925884 -1.191249925884 0.1220000000D+00 0.1000000000D+01 Atom H4 Shell 22 S 1 bf 44 - 44 1.191249925884 -1.191249925884 -1.191249925884 0.2974000000D-01 0.1000000000D+01 Atom H4 Shell 23 P 1 bf 45 - 47 1.191249925884 -1.191249925884 -1.191249925884 0.7270000000D+00 0.1000000000D+01 Atom H4 Shell 24 P 1 bf 48 - 50 1.191249925884 -1.191249925884 -1.191249925884 0.1410000000D+00 0.1000000000D+01 Atom H5 Shell 25 S 3 bf 51 - 51 -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 26 S 1 bf 52 - 52 -1.191249925884 1.191249925884 -1.191249925884 0.1220000000D+00 0.1000000000D+01 Atom H5 Shell 27 S 1 bf 53 - 53 -1.191249925884 1.191249925884 -1.191249925884 0.2974000000D-01 0.1000000000D+01 Atom H5 Shell 28 P 1 bf 54 - 56 -1.191249925884 1.191249925884 -1.191249925884 0.7270000000D+00 0.1000000000D+01 Atom H5 Shell 29 P 1 bf 57 - 59 -1.191249925884 1.191249925884 -1.191249925884 0.1410000000D+00 0.1000000000D+01 There are 19 symmetry adapted cartesian basis functions of A symmetry. There are 14 symmetry adapted cartesian basis functions of B1 symmetry. There are 14 symmetry adapted cartesian basis functions of B2 symmetry. There are 14 symmetry adapted cartesian basis functions of B3 symmetry. There are 17 symmetry adapted basis functions of A symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 14 symmetry adapted basis functions of B2 symmetry. There are 14 symmetry adapted basis functions of B3 symmetry. 59 basis functions, 87 primitive gaussians, 61 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 Fri Apr 5 15:05:36 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= 59 RedAO= T EigKep= 4.60D-04 NBF= 17 14 14 14 NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 17 14 14 14 Leave Link 302 at Fri Apr 5 15:05:36 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 5 15:05:37 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.97D-02 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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= -40.3716685165543 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (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 Fri Apr 5 15:05:37 2019, MaxMem= 33554432 cpu: 0.3 (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=2452401. IVT= 31399 IEndB= 31399 NGot= 33554432 MDV= 32732431 LenX= 32732431 LenY= 32728269 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= 1770 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -40.0762921007765 DIIS: error= 5.21D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -40.0762921007765 IErMin= 1 ErrMin= 5.21D-02 ErrMax= 5.21D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-01 BMatP= 1.25D-01 IDIUse=3 WtCom= 4.79D-01 WtEn= 5.21D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.519 Goal= None Shift= 0.000 GapD= 0.519 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=9.15D-03 MaxDP=1.34D-01 OVMax= 1.45D-01 Cycle 2 Pass 1 IDiag 1: E= -40.1801335767962 Delta-E= -0.103841476020 Rises=F Damp=F DIIS: error= 2.30D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -40.1801335767962 IErMin= 2 ErrMin= 2.30D-02 ErrMax= 2.30D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-02 BMatP= 1.25D-01 IDIUse=3 WtCom= 7.70D-01 WtEn= 2.30D-01 Coeff-Com: 0.266D+00 0.734D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.205D+00 0.795D+00 Gap= 0.591 Goal= None Shift= 0.000 RMSDP=1.76D-03 MaxDP=3.45D-02 DE=-1.04D-01 OVMax= 4.43D-02 Cycle 3 Pass 1 IDiag 1: E= -40.1992343403470 Delta-E= -0.019100763551 Rises=F Damp=F DIIS: error= 2.24D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -40.1992343403470 IErMin= 3 ErrMin= 2.24D-03 ErrMax= 2.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-04 BMatP= 1.98D-02 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.24D-02 Coeff-Com: -0.371D-01 0.219D-01 0.102D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.363D-01 0.214D-01 0.101D+01 Gap= 0.580 Goal= None Shift= 0.000 RMSDP=2.78D-04 MaxDP=4.89D-03 DE=-1.91D-02 OVMax= 6.51D-03 Cycle 4 Pass 1 IDiag 1: E= -40.1996046406027 Delta-E= -0.000370300256 Rises=F Damp=F DIIS: error= 4.92D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -40.1996046406027 IErMin= 4 ErrMin= 4.92D-04 ErrMax= 4.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-06 BMatP= 2.80D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.92D-03 Coeff-Com: 0.115D-01-0.219D-01-0.405D+00 0.142D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.114D-01-0.218D-01-0.403D+00 0.141D+01 Gap= 0.580 Goal= None Shift= 0.000 RMSDP=5.11D-05 MaxDP=5.69D-04 DE=-3.70D-04 OVMax= 1.64D-03 Cycle 5 Pass 1 IDiag 1: E= -40.1996167425889 Delta-E= -0.000012101986 Rises=F Damp=F DIIS: error= 2.87D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -40.1996167425889 IErMin= 5 ErrMin= 2.87D-05 ErrMax= 2.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-08 BMatP= 4.41D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.214D-02 0.429D-02 0.815D-01-0.333D+00 0.125D+01 Coeff: -0.214D-02 0.429D-02 0.815D-01-0.333D+00 0.125D+01 Gap= 0.580 Goal= None Shift= 0.000 RMSDP=5.97D-06 MaxDP=7.75D-05 DE=-1.21D-05 OVMax= 1.32D-04 Cycle 6 Pass 1 IDiag 1: E= -40.1996168163882 Delta-E= -0.000000073799 Rises=F Damp=F DIIS: error= 1.47D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -40.1996168163882 IErMin= 6 ErrMin= 1.47D-06 ErrMax= 1.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-10 BMatP= 2.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.238D-03-0.446D-03-0.901D-02 0.377D-01-0.165D+00 0.114D+01 Coeff: 0.238D-03-0.446D-03-0.901D-02 0.377D-01-0.165D+00 0.114D+01 Gap= 0.580 Goal= None Shift= 0.000 RMSDP=1.68D-06 MaxDP=2.19D-05 DE=-7.38D-08 OVMax= 6.55D-06 Cycle 7 Pass 1 IDiag 1: E= -40.1996168166432 Delta-E= -0.000000000255 Rises=F Damp=F DIIS: error= 1.83D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -40.1996168166432 IErMin= 7 ErrMin= 1.83D-07 ErrMax= 1.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-12 BMatP= 1.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.464D-06-0.871D-05-0.455D-04 0.179D-03-0.785D-03-0.131D+00 Coeff-Com: 0.113D+01 Coeff: 0.464D-06-0.871D-05-0.455D-04 0.179D-03-0.785D-03-0.131D+00 Coeff: 0.113D+01 Gap= 0.580 Goal= None Shift= 0.000 RMSDP=2.30D-07 MaxDP=2.90D-06 DE=-2.55D-10 OVMax= 9.59D-07 Cycle 8 Pass 1 IDiag 1: E= -40.1996168166475 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.64D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -40.1996168166475 IErMin= 8 ErrMin= 1.64D-08 ErrMax= 1.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-15 BMatP= 1.72D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.257D-07 0.974D-06 0.510D-05-0.271D-04 0.226D-03 0.168D-01 Coeff-Com: -0.165D+00 0.115D+01 Coeff: 0.257D-07 0.974D-06 0.510D-05-0.271D-04 0.226D-03 0.168D-01 Coeff: -0.165D+00 0.115D+01 Gap= 0.580 Goal= None Shift= 0.000 RMSDP=6.38D-09 MaxDP=5.56D-08 DE=-4.34D-12 OVMax= 2.86D-08 SCF Done: E(ROHF) = -40.1996168166 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0024 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 4.010502534002D+01 PE=-1.197515769392D+02 EE= 2.603436160464D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Fri Apr 5 15:05:37 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= 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 Range of M.O.s used for correlation: 1 59 NBasis= 59 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 59 NOA= 5 NOB= 5 NVA= 54 NVB= 54 **** Warning!!: The largest alpha MO coefficient is 0.19023770D+02 **** Warning!!: The largest beta MO coefficient is 0.19023770D+02 Singles contribution to E2= -0.4147610455D-16 Leave Link 801 at Fri Apr 5 15:05:38 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= 5 LenV= 33313058 LASXX= 119089 LTotXX= 119089 LenRXX= 245329 LTotAB= 126240 MaxLAS= 233935 LenRXY= 0 NonZer= 364418 LenScr= 1048576 LnRSAI= 233935 LnScr1= 720896 LExtra= 0 Total= 2248736 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 5. (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= 5 LenV= 33313058 LASXX= 119089 LTotXX= 119089 LenRXX= 225004 LTotAB= 105915 MaxLAS= 233935 LenRXY= 0 NonZer= 344093 LenScr= 917504 LnRSAI= 233935 LnScr1= 720896 LExtra= 0 Total= 2097339 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 5. (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 = 0.5842836340D-02 E2= -0.1642183859D-01 alpha-beta T2 = 0.4590348836D-01 E2= -0.1382873270D+00 beta-beta T2 = 0.5842836340D-02 E2= -0.1642183859D-01 ANorm= 0.1028391541D+01 E2 = -0.1711310042D+00 EUMP2 = -0.40370747820807D+02 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.40199616817D+02 E(PMP2)= -0.40370747821D+02 Leave Link 804 at Fri Apr 5 15:05:38 2019, MaxMem= 33554432 cpu: 0.4 (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=2394068. 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= 1770 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= 70 NAB= 25 NAA= 10 NBB= 10. DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. MP4(R+Q)= 0.23332411D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 2.6402137D-02 conv= 1.00D-05. RLE energy= -0.1681686848 E3= -0.20317910D-01 EROMP3= -0.40391065731D+02 E4(SDQ)= -0.26020253D-02 ROMP4(SDQ)= -0.40393667756D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.16811650 E(Corr)= -40.367733320 NORM(A)= 0.10272949D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.9638779D-01 conv= 1.00D-05. RLE energy= -0.1714559309 DE(Corr)= -0.18809850 E(CORR)= -40.387715320 Delta=-2.00D-02 NORM(A)= 0.10284042D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.7301194D-01 conv= 1.00D-05. RLE energy= -0.1853511972 DE(Corr)= -0.18884556 E(CORR)= -40.388462375 Delta=-7.47D-04 NORM(A)= 0.10339218D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 7.1139511D-02 conv= 1.00D-05. RLE energy= -0.1962579077 DE(Corr)= -0.19210023 E(CORR)= -40.391717049 Delta=-3.25D-03 NORM(A)= 0.10391953D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.4616933D-02 conv= 1.00D-05. RLE energy= -0.1947849164 DE(Corr)= -0.19478833 E(CORR)= -40.394405143 Delta=-2.69D-03 NORM(A)= 0.10384788D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 3.3304878D-03 conv= 1.00D-05. RLE energy= -0.1943419162 DE(Corr)= -0.19444584 E(CORR)= -40.394062654 Delta= 3.42D-04 NORM(A)= 0.10382606D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 2.1372528D-04 conv= 1.00D-05. RLE energy= -0.1943450098 DE(Corr)= -0.19434323 E(CORR)= -40.393960044 Delta= 1.03D-04 NORM(A)= 0.10382624D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 4.9227454D-05 conv= 1.00D-05. RLE energy= -0.1943439550 DE(Corr)= -0.19434441 E(CORR)= -40.393961229 Delta=-1.18D-06 NORM(A)= 0.10382615D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.2093125D-05 conv= 1.00D-05. RLE energy= -0.1943439297 DE(Corr)= -0.19434390 E(CORR)= -40.393960714 Delta= 5.15D-07 NORM(A)= 0.10382615D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 3.5633427D-06 conv= 1.00D-05. RLE energy= -0.1943439282 DE(Corr)= -0.19434393 E(CORR)= -40.393960746 Delta=-3.28D-08 NORM(A)= 0.10382615D+01 CI/CC converged in 10 iterations to DelEn=-3.28D-08 Conv= 1.00D-07 ErrA1= 3.56D-06 Conv= 1.00D-05 Largest amplitude= 2.06D-02 Time for triples= 98.24 seconds. T4(CCSD)= -0.46630838D-02 T5(CCSD)= 0.11035486D-03 CCSD(T)= -0.40398513475D+02 Discarding MO integrals. Leave Link 913 at Fri Apr 5 15:10:03 2019, MaxMem= 33554432 cpu: 102.4 (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 (A1) (A1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.21670 -0.94255 -0.54322 -0.54322 -0.54322 Alpha virt. eigenvalues -- 0.03697 0.06372 0.06372 0.06372 0.14615 Alpha virt. eigenvalues -- 0.14615 0.14615 0.17426 0.30003 0.30003 Alpha virt. eigenvalues -- 0.30003 0.30617 0.30617 0.41772 0.44016 Alpha virt. eigenvalues -- 0.44016 0.44016 0.52242 0.52242 0.52242 Alpha virt. eigenvalues -- 0.56743 0.60722 0.60722 0.60722 0.66711 Alpha virt. eigenvalues -- 0.66711 0.66711 0.73355 0.73355 0.98623 Alpha virt. eigenvalues -- 0.98623 0.98623 1.12279 1.34483 1.34483 Alpha virt. eigenvalues -- 1.34483 1.74040 1.74040 1.88901 1.88901 Alpha virt. eigenvalues -- 1.88901 1.98568 2.20795 2.20795 2.20795 Alpha virt. eigenvalues -- 2.28794 2.28794 2.28794 2.63095 2.63095 Alpha virt. eigenvalues -- 2.82285 2.92309 2.92309 2.92309 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (T2)--O (T2)--O (T2)--O Eigenvalues -- -11.21670 -0.94255 -0.54322 -0.54322 -0.54322 1 1 C 1S 0.99757 -0.18675 0.00000 0.00000 0.00000 2 2S 0.02078 0.37247 0.00000 0.00000 0.00000 3 3S -0.02963 0.13190 0.00000 0.00000 0.00000 4 4S -0.00866 0.00158 0.00000 0.00000 0.00000 5 5PX 0.00000 0.00000 0.42598 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.42598 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.42598 8 6PX 0.00000 0.00000 0.10993 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.10993 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.10993 11 7PX 0.00000 0.00000 -0.01265 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 -0.01265 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.01265 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.02758 0.00000 16 8D-1 0.00000 0.00000 0.02758 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.02758 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 20 9D+1 0.00000 0.00000 0.00000 -0.02790 0.00000 21 9D-1 0.00000 0.00000 -0.02790 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 -0.02790 24 2 H 1S 0.00042 0.18711 0.22856 0.22856 0.22856 25 2S 0.00740 0.04713 0.18939 0.18939 0.18939 26 3S 0.00082 0.00087 0.01851 0.01851 0.01851 27 4PX 0.00017 -0.01492 0.00179 -0.01173 -0.01173 28 4PY 0.00017 -0.01492 -0.01173 0.00179 -0.01173 29 4PZ 0.00017 -0.01492 -0.01173 -0.01173 0.00179 30 5PX -0.00130 -0.00916 -0.02383 -0.01793 -0.01793 31 5PY -0.00130 -0.00916 -0.01793 -0.02383 -0.01793 32 5PZ -0.00130 -0.00916 -0.01793 -0.01793 -0.02383 33 3 H 1S 0.00042 0.18711 -0.22856 -0.22856 0.22856 34 2S 0.00740 0.04713 -0.18939 -0.18939 0.18939 35 3S 0.00082 0.00087 -0.01851 -0.01851 0.01851 36 4PX -0.00017 0.01492 0.00179 -0.01173 0.01173 37 4PY -0.00017 0.01492 -0.01173 0.00179 0.01173 38 4PZ 0.00017 -0.01492 0.01173 0.01173 0.00179 39 5PX 0.00130 0.00916 -0.02383 -0.01793 0.01793 40 5PY 0.00130 0.00916 -0.01793 -0.02383 0.01793 41 5PZ -0.00130 -0.00916 0.01793 0.01793 -0.02383 42 4 H 1S 0.00042 0.18711 0.22856 -0.22856 -0.22856 43 2S 0.00740 0.04713 0.18939 -0.18939 -0.18939 44 3S 0.00082 0.00087 0.01851 -0.01851 -0.01851 45 4PX 0.00017 -0.01492 0.00179 0.01173 0.01173 46 4PY -0.00017 0.01492 0.01173 0.00179 -0.01173 47 4PZ -0.00017 0.01492 0.01173 -0.01173 0.00179 48 5PX -0.00130 -0.00916 -0.02383 0.01793 0.01793 49 5PY 0.00130 0.00916 0.01793 -0.02383 -0.01793 50 5PZ 0.00130 0.00916 0.01793 -0.01793 -0.02383 51 5 H 1S 0.00042 0.18711 -0.22856 0.22856 -0.22856 52 2S 0.00740 0.04713 -0.18939 0.18939 -0.18939 53 3S 0.00082 0.00087 -0.01851 0.01851 -0.01851 54 4PX -0.00017 0.01492 0.00179 0.01173 -0.01173 55 4PY 0.00017 -0.01492 0.01173 0.00179 0.01173 56 4PZ -0.00017 0.01492 -0.01173 0.01173 0.00179 57 5PX 0.00130 0.00916 -0.02383 0.01793 -0.01793 58 5PY -0.00130 -0.00916 0.01793 -0.02383 0.01793 59 5PZ 0.00130 0.00916 -0.01793 0.01793 -0.02383 6 7 8 9 10 (A1)--V (T2)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.03697 0.06372 0.06372 0.06372 0.14615 1 1 C 1S -0.03851 0.00000 0.00000 0.00000 0.00000 2 2S 0.02903 0.00000 0.00000 0.00000 0.00000 3 3S 1.02152 0.00000 0.00000 0.00000 0.00000 4 4S 3.48101 0.00000 0.00000 0.00000 0.00000 5 5PX 0.00000 0.00000 -0.06995 0.00000 0.00000 6 5PY 0.00000 -0.06995 0.00000 0.00000 -0.08248 7 5PZ 0.00000 0.00000 0.00000 -0.06995 0.00000 8 6PX 0.00000 0.00000 -0.12689 0.00000 0.00000 9 6PY 0.00000 -0.12689 0.00000 0.00000 1.53029 10 6PZ 0.00000 0.00000 0.00000 -0.12689 0.00000 11 7PX 0.00000 0.00000 -1.50323 0.00000 0.00000 12 7PY 0.00000 -1.50323 0.00000 0.00000 3.99111 13 7PZ 0.00000 0.00000 0.00000 -1.50323 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 -0.00038 0.00000 0.00000 -0.00977 16 8D-1 0.00000 0.00000 -0.00038 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 -0.00038 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 20 9D+1 0.00000 0.03142 0.00000 0.00000 0.33656 21 9D-1 0.00000 0.00000 0.03142 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 0.03142 0.00000 24 2 H 1S 0.00541 -0.01645 -0.01645 -0.01645 -0.07240 25 2S -0.52639 0.00833 0.00833 0.00833 -1.97626 26 3S -0.88111 2.88796 2.88796 2.88796 -3.30706 27 4PX -0.00045 0.00531 -0.00014 0.00531 0.00511 28 4PY -0.00045 -0.00014 0.00531 0.00531 0.01029 29 4PZ -0.00045 0.00531 0.00531 -0.00014 0.00511 30 5PX 0.06123 -0.04013 0.03821 -0.04013 0.28482 31 5PY 0.06123 0.03821 -0.04013 -0.04013 0.14947 32 5PZ 0.06123 -0.04013 -0.04013 0.03821 0.28482 33 3 H 1S 0.00541 0.01645 0.01645 -0.01645 0.07240 34 2S -0.52639 -0.00833 -0.00833 0.00833 1.97626 35 3S -0.88111 -2.88796 -2.88796 2.88796 3.30706 36 4PX 0.00045 0.00531 -0.00014 -0.00531 0.00511 37 4PY 0.00045 -0.00014 0.00531 -0.00531 0.01029 38 4PZ -0.00045 -0.00531 -0.00531 -0.00014 -0.00511 39 5PX -0.06123 -0.04013 0.03821 0.04013 0.28482 40 5PY -0.06123 0.03821 -0.04013 0.04013 0.14947 41 5PZ 0.06123 0.04013 0.04013 0.03821 -0.28482 42 4 H 1S 0.00541 0.01645 -0.01645 0.01645 0.07240 43 2S -0.52639 -0.00833 0.00833 -0.00833 1.97626 44 3S -0.88111 -2.88796 2.88796 -2.88796 3.30706 45 4PX -0.00045 -0.00531 -0.00014 -0.00531 -0.00511 46 4PY 0.00045 -0.00014 -0.00531 0.00531 0.01029 47 4PZ 0.00045 0.00531 -0.00531 -0.00014 0.00511 48 5PX 0.06123 0.04013 0.03821 0.04013 -0.28482 49 5PY -0.06123 0.03821 0.04013 -0.04013 0.14947 50 5PZ -0.06123 -0.04013 0.04013 0.03821 0.28482 51 5 H 1S 0.00541 -0.01645 0.01645 0.01645 -0.07240 52 2S -0.52639 0.00833 -0.00833 -0.00833 -1.97626 53 3S -0.88111 2.88796 -2.88796 -2.88796 -3.30706 54 4PX 0.00045 -0.00531 -0.00014 0.00531 -0.00511 55 4PY -0.00045 -0.00014 -0.00531 -0.00531 0.01029 56 4PZ 0.00045 -0.00531 0.00531 -0.00014 -0.00511 57 5PX -0.06123 0.04013 0.03821 -0.04013 -0.28482 58 5PY 0.06123 0.03821 0.04013 0.04013 0.14947 59 5PZ -0.06123 0.04013 -0.04013 0.03821 -0.28482 11 12 13 14 15 (T2)--V (T2)--V (A1)--V (T2)--V (T2)--V Eigenvalues -- 0.14615 0.14615 0.17426 0.30003 0.30003 1 1 C 1S 0.00000 0.00000 0.04454 0.00000 0.00000 2 2S 0.00000 0.00000 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5PY 0.00048 0.00045 -0.00104 -0.00184 -0.00021 50 5PZ 0.00045 0.00048 -0.00373 -0.00407 -0.00043 51 5 H 1S 0.00104 0.00373 -0.01723 -0.03446 -0.00407 52 2S 0.00184 0.00407 -0.03446 -0.03359 -0.00346 53 3S 0.00021 0.00043 -0.00407 -0.00346 -0.00034 54 4PX -0.00024 -0.00010 -0.00298 -0.00408 -0.00045 55 4PY -0.00033 -0.00039 -0.00320 -0.00104 -0.00005 56 4PZ -0.00024 -0.00018 0.00320 0.00104 0.00005 57 5PX 0.00024 0.00045 -0.00104 -0.00184 -0.00021 58 5PY 0.00001 -0.00024 0.00373 0.00407 0.00043 59 5PZ 0.00024 0.00048 -0.00373 -0.00407 -0.00043 36 37 38 39 40 36 4PX 0.00050 37 4PY 0.00032 0.00050 38 4PZ -0.00032 -0.00032 0.00050 39 5PX 0.00051 0.00059 -0.00059 0.00130 40 5PY 0.00059 0.00051 -0.00059 0.00126 0.00130 41 5PZ -0.00059 -0.00059 0.00051 -0.00126 -0.00126 42 4 H 1S 0.00320 -0.00298 -0.00320 -0.00373 -0.00104 43 2S 0.00104 -0.00408 -0.00104 -0.00407 -0.00184 44 3S 0.00005 -0.00045 -0.00005 -0.00043 -0.00021 45 4PX -0.00022 -0.00009 0.00040 -0.00018 -0.00024 46 4PY 0.00009 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0.00051 49 5PY 0.00024 0.01536 0.01174 0.00111 -0.00059 50 5PZ 0.00048 0.01536 0.01174 0.00111 -0.00059 51 5 H 1S 0.00373 -0.01723 -0.03446 -0.00407 -0.00320 52 2S 0.00407 -0.03446 -0.03359 -0.00346 -0.00104 53 3S 0.00043 -0.00407 -0.00346 -0.00034 -0.00005 54 4PX 0.00039 0.00320 0.00104 0.00005 -0.00022 55 4PY 0.00010 -0.00320 -0.00104 -0.00005 0.00040 56 4PZ -0.00018 -0.00298 -0.00408 -0.00045 -0.00009 57 5PX 0.00024 -0.00373 -0.00407 -0.00043 -0.00018 58 5PY -0.00045 0.00373 0.00407 0.00043 0.00010 59 5PZ 0.00048 -0.00104 -0.00184 -0.00021 -0.00024 46 47 48 49 50 46 4PY 0.00050 47 4PZ 0.00032 0.00050 48 5PX -0.00059 -0.00059 0.00130 49 5PY 0.00051 0.00059 -0.00126 0.00130 50 5PZ 0.00059 0.00051 -0.00126 0.00126 0.00130 51 5 H 1S 0.00320 -0.00298 0.00373 -0.00373 -0.00104 52 2S 0.00104 -0.00408 0.00407 -0.00407 -0.00184 53 3S 0.00005 -0.00045 0.00043 -0.00043 -0.00021 54 4PX 0.00040 0.00009 -0.00018 0.00010 0.00024 55 4PY -0.00022 -0.00009 0.00010 -0.00018 -0.00024 56 4PZ 0.00009 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58 5PY -0.00032 -0.00218 -0.00320 -0.00013 0.00003 59 5PZ 0.00009 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4PY 0.00100 47 4PZ 0.00000 0.00100 48 5PX 0.00000 0.00000 0.00259 49 5PY 0.00048 0.00000 0.00000 0.00259 50 5PZ 0.00000 0.00048 0.00000 0.00000 0.00259 51 5 H 1S 0.00034 0.00000 -0.00218 -0.00218 0.00000 52 2S 0.00022 0.00000 -0.00320 -0.00320 0.00000 53 3S 0.00000 0.00000 -0.00013 -0.00013 0.00000 54 4PX 0.00005 0.00000 0.00001 0.00003 0.00000 55 4PY 0.00002 0.00000 0.00003 0.00001 0.00000 56 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00008 57 5PX 0.00003 0.00000 0.00009 -0.00032 0.00000 58 5PY 0.00001 0.00000 -0.00032 0.00009 0.00000 59 5PZ 0.00000 -0.00008 0.00000 0.00000 0.00001 51 52 53 54 55 51 5 H 1S 0.38347 52 2S 0.18996 0.21975 53 3S 0.00781 0.01494 0.00206 54 4PX 0.00000 0.00000 0.00000 0.00100 55 4PY 0.00000 0.00000 0.00000 0.00000 0.00100 56 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 5PX 0.00000 0.00000 0.00000 0.00048 0.00000 58 5PY 0.00000 0.00000 0.00000 0.00000 0.00048 59 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 56 4PZ 0.00100 57 5PX 0.00000 0.00259 58 5PY 0.00000 0.00000 0.00259 59 5PZ 0.00048 0.00000 0.00000 0.00259 Gross orbital populations: Total Alpha Beta Spin 1 1 C 1S 1.99909 0.99954 0.99954 0.00000 2 2S 0.65053 0.32526 0.32526 0.00000 3 3S 0.23794 0.11897 0.11897 0.00000 4 4S 0.00073 0.00037 0.00037 0.00000 5 5PX 0.67923 0.33961 0.33961 0.00000 6 5PY 0.67923 0.33961 0.33961 0.00000 7 5PZ 0.67923 0.33961 0.33961 0.00000 8 6PX 0.18534 0.09267 0.09267 0.00000 9 6PY 0.18534 0.09267 0.09267 0.00000 10 6PZ 0.18534 0.09267 0.09267 0.00000 11 7PX -0.01045 -0.00523 -0.00523 0.00000 12 7PY -0.01045 -0.00523 -0.00523 0.00000 13 7PZ -0.01045 -0.00523 -0.00523 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.01369 0.00685 0.00685 0.00000 16 8D-1 0.01369 0.00685 0.00685 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.01369 0.00685 0.00685 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00000 20 9D+1 -0.01399 -0.00699 -0.00699 0.00000 21 9D-1 -0.01399 -0.00699 -0.00699 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 23 9D-2 -0.01399 -0.00699 -0.00699 0.00000 24 2 H 1S 0.75769 0.37885 0.37885 0.00000 25 2S 0.36396 0.18198 0.18198 0.00000 26 3S 0.00776 0.00388 0.00388 0.00000 27 4PX 0.01055 0.00527 0.00527 0.00000 28 4PY 0.01055 0.00527 0.00527 0.00000 29 4PZ 0.01055 0.00527 0.00527 0.00000 30 5PX -0.00783 -0.00392 -0.00392 0.00000 31 5PY -0.00783 -0.00392 -0.00392 0.00000 32 5PZ -0.00783 -0.00392 -0.00392 0.00000 33 3 H 1S 0.75769 0.37885 0.37885 0.00000 34 2S 0.36396 0.18198 0.18198 0.00000 35 3S 0.00776 0.00388 0.00388 0.00000 36 4PX 0.01055 0.00527 0.00527 0.00000 37 4PY 0.01055 0.00527 0.00527 0.00000 38 4PZ 0.01055 0.00527 0.00527 0.00000 39 5PX -0.00783 -0.00392 -0.00392 0.00000 40 5PY -0.00783 -0.00392 -0.00392 0.00000 41 5PZ -0.00783 -0.00392 -0.00392 0.00000 42 4 H 1S 0.75769 0.37885 0.37885 0.00000 43 2S 0.36396 0.18198 0.18198 0.00000 44 3S 0.00776 0.00388 0.00388 0.00000 45 4PX 0.01055 0.00527 0.00527 0.00000 46 4PY 0.01055 0.00527 0.00527 0.00000 47 4PZ 0.01055 0.00527 0.00527 0.00000 48 5PX -0.00783 -0.00392 -0.00392 0.00000 49 5PY -0.00783 -0.00392 -0.00392 0.00000 50 5PZ -0.00783 -0.00392 -0.00392 0.00000 51 5 H 1S 0.75769 0.37885 0.37885 0.00000 52 2S 0.36396 0.18198 0.18198 0.00000 53 3S 0.00776 0.00388 0.00388 0.00000 54 4PX 0.01055 0.00527 0.00527 0.00000 55 4PY 0.01055 0.00527 0.00527 0.00000 56 4PZ 0.01055 0.00527 0.00527 0.00000 57 5PX -0.00783 -0.00392 -0.00392 0.00000 58 5PY -0.00783 -0.00392 -0.00392 0.00000 59 5PZ -0.00783 -0.00392 -0.00392 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 3.895876 0.388469 0.388469 0.388469 0.388469 2 H 0.388469 1.044362 -0.098423 -0.098423 -0.098423 3 H 0.388469 -0.098423 1.044362 -0.098423 -0.098423 4 H 0.388469 -0.098423 -0.098423 1.044362 -0.098423 5 H 0.388469 -0.098423 -0.098423 -0.098423 1.044362 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 0.550248 0.000000 2 H -0.137562 0.000000 3 H -0.137562 0.000000 4 H -0.137562 0.000000 5 H -0.137562 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): = 35.8601 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= -8.4429 YY= -8.4429 ZZ= -8.4429 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= 0.7375 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16.7901 YYYY= -16.7901 ZZZZ= -16.7901 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.0458 XXZZ= -5.0458 YYZZ= -5.0458 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.341257317792D+01 E-N=-1.197515770086D+02 KE= 4.010502534002D+01 Symmetry A KE= 3.448998313037D+01 Symmetry B1 KE= 1.871680736549D+00 Symmetry B2 KE= 1.871680736549D+00 Symmetry B3 KE= 1.871680736549D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -11.216703 16.027276 2 (A1)--O -0.942548 1.217716 3 (T2)--O -0.543221 0.935840 4 (T2)--O -0.543221 0.935840 5 (T2)--O -0.543221 0.935840 6 (A1)--V 0.036967 0.077930 7 (T2)--V 0.063721 0.081653 8 (T2)--V 0.063721 0.081653 9 (T2)--V 0.063721 0.081653 10 (T2)--V 0.146148 0.176507 11 (T2)--V 0.146148 0.176507 12 (T2)--V 0.146148 0.176507 13 (A1)--V 0.174260 0.329049 14 (T2)--V 0.300026 0.595004 15 (T2)--V 0.300026 0.595004 16 (T2)--V 0.300026 0.595004 17 (E)--V 0.306170 0.355456 18 (E)--V 0.306170 0.355456 19 (A1)--V 0.417723 0.745250 20 (T2)--V 0.440160 0.593249 21 (T2)--V 0.440160 0.593249 22 (T2)--V 0.440160 0.593249 23 (T1)--V 0.522419 0.553949 24 (T1)--V 0.522419 0.553949 25 (T1)--V 0.522419 0.553949 26 (A1)--V 0.567427 0.984081 27 (T2)--V 0.607216 0.786788 28 (T2)--V 0.607216 0.786788 29 (T2)--V 0.607216 0.786788 30 (T2)--V 0.667111 0.723125 31 (T2)--V 0.667111 0.723125 32 (T2)--V 0.667111 0.723125 33 (E)--V 0.733547 0.871535 34 (E)--V 0.733547 0.871535 35 (T2)--V 0.986228 2.051208 36 (T2)--V 0.986228 2.051208 37 (T2)--V 0.986228 2.051208 38 (A1)--V 1.122788 2.205882 39 (T2)--V 1.344833 2.046483 40 (T2)--V 1.344833 2.046483 41 (T2)--V 1.344833 2.046483 42 (E)--V 1.740400 2.187718 43 (E)--V 1.740400 2.187718 44 (T1)--V 1.889012 2.240302 45 (T1)--V 1.889012 2.240302 46 (T1)--V 1.889012 2.240302 47 (A1)--V 1.985684 2.635179 48 (T2)--V 2.207945 2.829269 49 (T2)--V 2.207945 2.829269 50 (T2)--V 2.207945 2.829269 51 (T2)--V 2.287936 2.884702 52 (T2)--V 2.287936 2.884702 53 (T2)--V 2.287936 2.884702 54 (E)--V 2.630947 3.046728 55 (E)--V 2.630947 3.046728 56 (A1)--V 2.822855 4.042566 57 (T2)--V 2.923091 4.404593 58 (T2)--V 2.923091 4.404593 59 (T2)--V 2.923091 4.404593 Total kinetic energy from orbitals= 4.010502534002D+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 Fri Apr 5 15:10:03 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\C1H4\LOOS\05-Apr-20 19\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprin t\\G2\\0,1\C\H,1,1.09185419\H,1,1.09185419,2,109.47122063\H,1,1.091854 19,2,109.47122063,3,109.47122063,1\H,1,1.09185419,2,109.47122063,3,109 .47122063,-1\\Version=ES64L-G09RevD.01\State=1-A1\HF=-40.1996168\MP2=- 40.3707478\MP3=-40.3910657\PUHF=-40.1996168\PMP2-0=-40.3707478\MP4SDQ= -40.3936678\CCSD=-40.3939607\CCSD(T)=-40.3985135\RMSD=6.384e-09\PG=TD [O(C1),4C3(H1)]\\@ IN NATURE THERE ARE NEITHER REWARDS OR PUNISHMENTS -- THERE ARE CONSEQUENCES. -- ROBERT GREEN INGERSOLL Job cpu time: 0 days 0 hours 1 minutes 44.3 seconds. File lengths (MBytes): RWF= 93 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 5 15:10:03 2019.