Entering Gaussian System, Link 0=g09 Initial command: /usr/local/gaussian/g09/l1.exe /scratch/sameera/8329/Gau-29612.inp -scrdir=/scratch/sameera/8329/ Entering Link 1 = /usr/local/gaussian/g09/l1.exe PID= 29613. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: AM64L-G09RevA.02 11-Jun-2009 19-Sep-2011 ****************************************** %nproc=8 Will use up to 8 processors via shared memory. %Mem=8000MB %Chk=mp5 -------------------------------------------------------------------- #p mp5/aug-cc-pvdz nosymm # scf(maxcyc=100) gfinput gfprint pop=full -------------------------------------------------------------------- 1/38=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=16,7=10,11=2,16=1,24=110,25=1,30=1,116=2/1,2,3; 4//1; 5/5=2,7=100,38=5/2; 8/6=5,10=1/1,4; 9/5=5/16,15; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Mon Sep 19 09:00:15 2011, MaxMem= 1048576000 cpu: 0.4 (Enter /usr/local/gaussian/g09/l101.exe) -------- opt freq -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.22422 0.32138 0. H 0.13244 -0.68743 0. H 0.13246 0.82577 0.87365 H 0.13246 0.82577 -0.87365 H -1.29422 0.32139 0. NAtoms= 5 NQM= 5 NQMF= 0 NMic= 0 NMicF= 0 NTot= 5. 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 Leave Link 101 at Mon Sep 19 09:00:15 2011, MaxMem= 1048576000 cpu: 0.8 (Enter /usr/local/gaussian/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.224215 0.321375 0.000000 2 1 0 0.132439 -0.687435 0.000000 3 1 0 0.132458 0.825773 0.873652 4 1 0 0.132458 0.825773 -0.873652 5 1 0 -1.294215 0.321388 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747302 0.000000 4 H 1.070000 1.747302 1.747303 0.000000 5 H 1.070000 1.747303 1.747303 1.747303 0.000000 Symmetry turned off by external request. Stoichiometry CH4 Framework group T[O(C),4C3(H)] Deg. of freedom 1 Full point group T NOp 12 Rotational constants (GHZ): 164.2463955 164.2463787 164.2463216 Leave Link 202 at Mon Sep 19 09:00:15 2011, MaxMem= 1048576000 cpu: 0.1 (Enter /usr/local/gaussian/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 in the form of general basis input (Overlap normalization): 1 0 S 7 1.00 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 S 7 1.00 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 S 1 1.00 0.000000000000 0.1596000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.4690000000D-01 0.1000000000D+01 P 3 1.00 0.000000000000 0.9439000000D+01 0.5697925159D-01 0.2002000000D+01 0.3132072115D+00 0.5456000000D+00 0.7603767417D+00 P 1 1.00 0.000000000000 0.1517000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.4041000000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.5500000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1510000000D+00 0.1000000000D+01 **** 2 0 S 3 1.00 0.000000000000 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 S 1 1.00 0.000000000000 0.1220000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.2974000000D-01 0.1000000000D+01 P 1 1.00 0.000000000000 0.7270000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1410000000D+00 0.1000000000D+01 **** 3 0 S 3 1.00 0.000000000000 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 S 1 1.00 0.000000000000 0.1220000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.2974000000D-01 0.1000000000D+01 P 1 1.00 0.000000000000 0.7270000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1410000000D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 S 1 1.00 0.000000000000 0.1220000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.2974000000D-01 0.1000000000D+01 P 1 1.00 0.000000000000 0.7270000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1410000000D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 S 1 1.00 0.000000000000 0.1220000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.2974000000D-01 0.1000000000D+01 P 1 1.00 0.000000000000 0.7270000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1410000000D+00 0.1000000000D+01 **** AO basis set (Overlap normalization): Atom C1 Shell 1 S 7 bf 1 - 1 -0.423705398419 0.607311076107 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 -0.423705398419 0.607311076107 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 -0.423705398419 0.607311076107 0.000000000000 0.1596000000D+00 0.1000000000D+01 Atom C1 Shell 4 S 1 bf 4 - 4 -0.423705398419 0.607311076107 0.000000000000 0.4690000000D-01 0.1000000000D+01 Atom C1 Shell 5 P 3 bf 5 - 7 -0.423705398419 0.607311076107 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 -0.423705398419 0.607311076107 0.000000000000 0.1517000000D+00 0.1000000000D+01 Atom C1 Shell 7 P 1 bf 11 - 13 -0.423705398419 0.607311076107 0.000000000000 0.4041000000D-01 0.1000000000D+01 Atom C1 Shell 8 D 1 bf 14 - 18 -0.423705398419 0.607311076107 0.000000000000 0.5500000000D+00 0.1000000000D+01 Atom C1 Shell 9 D 1 bf 19 - 23 -0.423705398419 0.607311076107 0.000000000000 0.1510000000D+00 0.1000000000D+01 Atom H2 Shell 10 S 3 bf 24 - 24 0.250273779464 -1.299063544010 0.000000000000 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 0.250273779464 -1.299063544010 0.000000000000 0.1220000000D+00 0.1000000000D+01 Atom H2 Shell 12 S 1 bf 26 - 26 0.250273779464 -1.299063544010 0.000000000000 0.2974000000D-01 0.1000000000D+01 Atom H2 Shell 13 P 1 bf 27 - 29 0.250273779464 -1.299063544010 0.000000000000 0.7270000000D+00 0.1000000000D+01 Atom H2 Shell 14 P 1 bf 30 - 32 0.250273779464 -1.299063544010 0.000000000000 0.1410000000D+00 0.1000000000D+01 Atom H3 Shell 15 S 3 bf 33 - 33 0.250308588219 1.560485517130 1.650962070585 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 0.250308588219 1.560485517130 1.650962070585 0.1220000000D+00 0.1000000000D+01 Atom H3 Shell 17 S 1 bf 35 - 35 0.250308588219 1.560485517130 1.650962070585 0.2974000000D-01 0.1000000000D+01 Atom H3 Shell 18 P 1 bf 36 - 38 0.250308588219 1.560485517130 1.650962070585 0.7270000000D+00 0.1000000000D+01 Atom H3 Shell 19 P 1 bf 39 - 41 0.250308588219 1.560485517130 1.650962070585 0.1410000000D+00 0.1000000000D+01 Atom H4 Shell 20 S 3 bf 42 - 42 0.250308588219 1.560485517130 -1.650962070585 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 0.250308588219 1.560485517130 -1.650962070585 0.1220000000D+00 0.1000000000D+01 Atom H4 Shell 22 S 1 bf 44 - 44 0.250308588219 1.560485517130 -1.650962070585 0.2974000000D-01 0.1000000000D+01 Atom H4 Shell 23 P 1 bf 45 - 47 0.250308588219 1.560485517130 -1.650962070585 0.7270000000D+00 0.1000000000D+01 Atom H4 Shell 24 P 1 bf 48 - 50 0.250308588219 1.560485517130 -1.650962070585 0.1410000000D+00 0.1000000000D+01 Atom H5 Shell 25 S 3 bf 51 - 51 -2.445712360607 0.607336001595 0.000000000000 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 -2.445712360607 0.607336001595 0.000000000000 0.1220000000D+00 0.1000000000D+01 Atom H5 Shell 27 S 1 bf 53 - 53 -2.445712360607 0.607336001595 0.000000000000 0.2974000000D-01 0.1000000000D+01 Atom H5 Shell 28 P 1 bf 54 - 56 -2.445712360607 0.607336001595 0.000000000000 0.7270000000D+00 0.1000000000D+01 Atom H5 Shell 29 P 1 bf 57 - 59 -2.445712360607 0.607336001595 0.000000000000 0.1410000000D+00 0.1000000000D+01 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 59 basis functions, 87 primitive gaussians, 61 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.6865180009 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 NAtoms= 5 NActive= 5 NUniq= 5 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Sep 19 09:00:15 2011, MaxMem= 1048576000 cpu: 0.5 (Enter /usr/local/gaussian/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 59 RedAO= T NBF= 59 NBsUse= 59 1.00D-06 NBFU= 59 Leave Link 302 at Mon Sep 19 09:00:15 2011, MaxMem= 1048576000 cpu: 1.3 (Enter /usr/local/gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Sep 19 09:00:15 2011, MaxMem= 1048576000 cpu: 0.3 (Enter /usr/local/gaussian/g09/l401.exe) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 2.97D-02 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Harris En= -40.3817519059529 Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Leave Link 401 at Mon Sep 19 09:00:16 2011, MaxMem= 1048576000 cpu: 1.8 (Enter /usr/local/gaussian/g09/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=4421442. IEnd= 23649 IEndB= 23649 NGot= 1048576000 MDV= 1044988534 LenX= 1044988534 LenY= 1044984372 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -40.0671033015942 DIIS: error= 4.59D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -40.0671033015942 IErMin= 1 ErrMin= 4.59D-02 ErrMax= 4.59D-02 EMaxC= 1.00D-01 BMatC= 5.36D-01 BMatP= 5.36D-01 IDIUse=3 WtCom= 5.41D-01 WtEn= 4.59D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.521 Goal= None Shift= 0.000 Gap= 0.521 Goal= None Shift= 0.000 GapD= 0.521 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=1.01D-02 MaxDP=1.39D-01 OVMax= 1.49D-01 Cycle 2 Pass 1 IDiag 1: E= -40.1788295312935 Delta-E= -0.111726229699 Rises=F Damp=F DIIS: error= 2.33D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -40.1788295312935 IErMin= 2 ErrMin= 2.33D-02 ErrMax= 2.33D-02 EMaxC= 1.00D-01 BMatC= 8.17D-02 BMatP= 5.36D-01 IDIUse=3 WtCom= 7.67D-01 WtEn= 2.33D-01 Coeff-Com: 0.263D+00 0.737D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.202D+00 0.798D+00 Gap= 0.596 Goal= None Shift= 0.000 Gap= 0.596 Goal= None Shift= 0.000 RMSDP=1.84D-03 MaxDP=3.51D-02 DE=-1.12D-01 OVMax= 4.42D-02 Cycle 3 Pass 1 IDiag 1: E= -40.1982116458899 Delta-E= -0.019382114596 Rises=F Damp=F DIIS: error= 1.85D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -40.1982116458899 IErMin= 3 ErrMin= 1.85D-03 ErrMax= 1.85D-03 EMaxC= 1.00D-01 BMatC= 1.08D-03 BMatP= 8.17D-02 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.85D-02 Coeff-Com: -0.365D-01 0.177D-01 0.102D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.359D-01 0.173D-01 0.102D+01 Gap= 0.586 Goal= None Shift= 0.000 Gap= 0.586 Goal= None Shift= 0.000 RMSDP=2.93D-04 MaxDP=4.82D-03 DE=-1.94D-02 OVMax= 6.34D-03 Cycle 4 Pass 1 IDiag 1: E= -40.1985665983103 Delta-E= -0.000354952420 Rises=F Damp=F DIIS: error= 4.36D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -40.1985665983103 IErMin= 4 ErrMin= 4.36D-04 ErrMax= 4.36D-04 EMaxC= 1.00D-01 BMatC= 1.72D-05 BMatP= 1.08D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.36D-03 Coeff-Com: 0.113D-01-0.197D-01-0.407D+00 0.142D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.113D-01-0.196D-01-0.405D+00 0.141D+01 Gap= 0.586 Goal= None Shift= 0.000 Gap= 0.586 Goal= None Shift= 0.000 RMSDP=5.02D-05 MaxDP=5.50D-04 DE=-3.55D-04 OVMax= 1.61D-03 Cycle 5 Pass 1 IDiag 1: E= -40.1985782901349 Delta-E= -0.000011691825 Rises=F Damp=F DIIS: error= 2.94D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -40.1985782901349 IErMin= 5 ErrMin= 2.94D-05 ErrMax= 2.94D-05 EMaxC= 1.00D-01 BMatC= 1.08D-07 BMatP= 1.72D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.206D-02 0.380D-02 0.798D-01-0.325D+00 0.124D+01 Coeff: -0.206D-02 0.380D-02 0.798D-01-0.325D+00 0.124D+01 Gap= 0.586 Goal= None Shift= 0.000 Gap= 0.586 Goal= None Shift= 0.000 RMSDP=5.82D-06 MaxDP=7.24D-05 DE=-1.17D-05 OVMax= 1.27D-04 Cycle 6 Pass 1 IDiag 1: E= -40.1985783584159 Delta-E= -0.000000068281 Rises=F Damp=F DIIS: error= 1.31D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -40.1985783584159 IErMin= 6 ErrMin= 1.31D-06 ErrMax= 1.31D-06 EMaxC= 1.00D-01 BMatC= 4.02D-10 BMatP= 1.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.188D-03-0.312D-03-0.714D-02 0.298D-01-0.140D+00 0.112D+01 Coeff: 0.188D-03-0.312D-03-0.714D-02 0.298D-01-0.140D+00 0.112D+01 Gap= 0.586 Goal= None Shift= 0.000 Gap= 0.586 Goal= None Shift= 0.000 RMSDP=1.68D-06 MaxDP=2.31D-05 DE=-6.83D-08 OVMax= 6.34D-06 Cycle 7 Pass 1 IDiag 1: E= -40.1985783586591 Delta-E= -0.000000000243 Rises=F Damp=F DIIS: error= 1.74D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -40.1985783586591 IErMin= 7 ErrMin= 1.74D-07 ErrMax= 1.74D-07 EMaxC= 1.00D-01 BMatC= 7.13D-12 BMatP= 4.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.167D-05-0.106D-04-0.104D-03 0.412D-03-0.734D-03-0.148D+00 Coeff-Com: 0.115D+01 Coeff: 0.167D-05-0.106D-04-0.104D-03 0.412D-03-0.734D-03-0.148D+00 Coeff: 0.115D+01 Gap= 0.586 Goal= None Shift= 0.000 Gap= 0.586 Goal= None Shift= 0.000 RMSDP=2.62D-07 MaxDP=3.52D-06 DE=-2.43D-10 OVMax= 9.79D-07 Cycle 8 Pass 1 IDiag 1: E= -40.1985783586636 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.10D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -40.1985783586636 IErMin= 8 ErrMin= 1.10D-08 ErrMax= 1.10D-08 EMaxC= 1.00D-01 BMatC= 1.36D-14 BMatP= 7.13D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.596D-07 0.885D-06 0.536D-05-0.279D-04 0.878D-04 0.194D-01 Coeff-Com: -0.165D+00 0.115D+01 Coeff: 0.596D-07 0.885D-06 0.536D-05-0.279D-04 0.878D-04 0.194D-01 Coeff: -0.165D+00 0.115D+01 Gap= 0.586 Goal= None Shift= 0.000 Gap= 0.586 Goal= None Shift= 0.000 RMSDP=6.24D-09 MaxDP=5.70D-08 DE=-4.49D-12 OVMax= 2.68D-08 SCF Done: E(UHF) = -40.1985783587 A.U. after 8 cycles Convg = 0.6235D-08 -V/T = 1.9991 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 4.023289449186D+01 PE=-1.203940721270D+02 EE= 2.627608127548D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Sep 19 09:00:16 2011, MaxMem= 1048576000 cpu: 2.6 (Enter /usr/local/gaussian/g09/l801.exe) ExpMin= 2.97D-02 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 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 1.06D-04 Largest core mixing into a valence orbital is 3.37D-05 Largest valence mixing into a core orbital is 1.06D-04 Largest core mixing into a valence orbital is 3.37D-05 Range of M.O.s used for correlation: 2 59 NBasis= 59 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 58 NOA= 4 NOB= 4 NVA= 54 NVB= 54 **** Warning!!: The largest alpha MO coefficient is 0.19554463D+02 **** Warning!!: The largest beta MO coefficient is 0.19554463D+02 Leave Link 801 at Mon Sep 19 09:00:16 2011, MaxMem= 1048576000 cpu: 1.0 (Enter /usr/local/gaussian/g09/l804.exe) Open-shell transformation, MDV= 1048576000 ITran=5 ISComp=1. Semi-Direct transformation. ModeAB= 2 MOrb= 58 LenV= 1048336143 LASXX= 1390251 LTotXX= 1390251 LenRXX= 1390251 LTotAB= 2927521 MaxLAS= 3235501 LenRXY= 3235501 NonZer= 3343294 LenScr= 5730304 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 10356056 MaxDsk= -1 SrtSym= F ITran= 5 DoSDTr: NPSUse= 8 JobTyp=1 Pass 1: I= 1 to 58. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Begin second half transformation for I= 10. Begin second half transformation for I= 20. Begin second half transformation for I= 30. Begin second half transformation for I= 40. Begin second half transformation for I= 50. Begin second half transformation for I= 10. Begin second half transformation for I= 20. Begin second half transformation for I= 30. Begin second half transformation for I= 40. Begin second half transformation for I= 50. Complete sort for second half transformation. Second half transformation complete. ModeAB= 2 MOrb= 58 LenV= 1048336143 LASXX= 1390251 LTotXX= 1390251 LenRXX= 3235501 LTotAB= 0 MaxLAS= 3235501 LenRXY= 0 NonZer= 3343294 LenScr= 5730304 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 8965805 MaxDsk= -1 SrtSym= F ITran= 5 DoSDTr: NPSUse= 8 JobTyp=2 Pass 1: I= 1 to 58. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Begin second half transformation for I= 10. Begin second half transformation for I= 20. Begin second half transformation for I= 30. Begin second half transformation for I= 40. Begin second half transformation for I= 50. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5715273911D-02 E2= -0.1593530293D-01 alpha-beta T2 = 0.4459296127D-01 E2= -0.1351390998D+00 beta-beta T2 = 0.5715273911D-02 E2= -0.1593530293D-01 ANorm= 0.1027630045D+01 E2 = -0.1670097057D+00 EUMP2 = -0.40365588064343D+02 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.40198578359D+02 E(PMP2)= -0.40365588064D+02 Leave Link 804 at Mon Sep 19 09:00:18 2011, MaxMem= 1048576000 cpu: 14.7 (Enter /usr/local/gaussian/g09/l916.exe) CIDS: MDV= 1048576000. 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=F. Using DO4UQ or CC4UQ for 2nd and later iterations. MP4(SDTQ) ========= E(PMP3)= -0.40385858203D+02 MP4(D)= -0.48098940D-02 MP4(S)= -0.61782923D-03 MP4(R+Q)= 0.29072755D-02 Time for triples= 6.04 seconds. MP4(T)= -0.37705138D-02 E3= -0.20270139D-01 EUMP3= -0.40385858203D+02 E4(DQ)= -0.19026185D-02 UMP4(DQ)= -0.40387760822D+02 E4(SDQ)= -0.25204477D-02 UMP4(SDQ)= -0.40388378651D+02 E4(SDTQ)= -0.62909615D-02 UMP4(SDTQ)= -0.40392149165D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: E(VAR1)= -0.40375922748D+02 E(CISD,4)= -0.40381929457D+02 Largest amplitude= 2.22D-02 S**2, projected HF & approx projected MPn energies after annihilation of unwanted spin states (see manual for definitions): spins (S**2,0) (S**2,1) PUHF PMP2 PMP3 PMP4 annihilated s+1 0.00000 0.00000 -40.198578 -40.365588 -40.385858 -40.392149 s+1,s+2 0.00000 0.00000 -40.198578 -40.365588 -40.385858 -40.392149 s+1 to s+3 0.00000 0.00000 -40.198578 -40.365588 -40.385858 -40.392149 s+1 to s+4 0.00000 0.00000 -40.198578 -40.365588 -40.385858 -40.392149 Leave Link 916 at Mon Sep 19 09:00:21 2011, MaxMem= 1048576000 cpu: 18.2 (Enter /usr/local/gaussian/g09/l915.exe) UMP5: MDV=1048576000. MP5 === Saving the triples amplitudes on disk, using 3907584 words of disk space. Time for triples= 25.15 seconds. Disk space used for TT scratch files : 10077696 words E5TTaaa = -0.54612535D-05 E5TTaab = -0.24253317D-03 E5TTabb = -0.24253317D-03 E5TTbbb = -0.54612535D-05 E5TT = -0.49598884D-03 E5TQ2 = 0.48169808D-03 EQQ2 = -0.29427885D-03 EMP5QQ(I) = 0.44211395469D-03 Time for triples= 27.67 seconds. EMP5DT = -0.60427084187D-03 EMP5(ST+TQ(I)) = 0.23963129994D-03 EMP5DQ = 0.88373347810D-03 EMP5DD = -0.14101256684D-02 EMP5SS = -0.13135746556D-03 EMP5SD = -0.33372508913D-04 DEMP5 = -0.92221737260D-03 MP5 = -0.40393071382D+02 Pade Approximates from MP energies [1,0] = -0.40388658256D+02 [1,1] = -0.40394980247D+02 [2,1] = -0.40393366914D+02 Leave Link 915 at Mon Sep 19 09:01:52 2011, MaxMem= 1048576000 cpu: 703.3 (Enter /usr/local/gaussian/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.20633 -0.95178 -0.54880 -0.54880 -0.54880 Alpha virt. eigenvalues -- 0.03711 0.06353 0.06353 0.06353 0.14660 Alpha virt. eigenvalues -- 0.14660 0.14660 0.17465 0.30401 0.30401 Alpha virt. eigenvalues -- 0.30401 0.30710 0.30710 0.42525 0.43996 Alpha virt. eigenvalues -- 0.43996 0.43996 0.52596 0.52596 0.52596 Alpha virt. eigenvalues -- 0.56845 0.61022 0.61022 0.61022 0.66884 Alpha virt. eigenvalues -- 0.66884 0.66884 0.73517 0.73517 0.99680 Alpha virt. eigenvalues -- 0.99680 0.99680 1.14685 1.33960 1.33960 Alpha virt. eigenvalues -- 1.33960 1.74298 1.74298 1.90302 1.90302 Alpha virt. eigenvalues -- 1.90302 1.98445 2.23797 2.23797 2.23797 Alpha virt. eigenvalues -- 2.31074 2.31074 2.31074 2.66723 2.66723 Alpha virt. eigenvalues -- 2.88910 2.97309 2.97309 2.97309 Beta occ. eigenvalues -- -11.20633 -0.95178 -0.54880 -0.54880 -0.54880 Beta virt. eigenvalues -- 0.03711 0.06353 0.06353 0.06353 0.14660 Beta virt. eigenvalues -- 0.14660 0.14660 0.17465 0.30401 0.30401 Beta virt. eigenvalues -- 0.30401 0.30710 0.30710 0.42525 0.43996 Beta virt. eigenvalues -- 0.43996 0.43996 0.52596 0.52596 0.52596 Beta virt. eigenvalues -- 0.56845 0.61022 0.61022 0.61022 0.66884 Beta virt. eigenvalues -- 0.66884 0.66884 0.73517 0.73517 0.99680 Beta virt. eigenvalues -- 0.99680 0.99680 1.14685 1.33960 1.33960 Beta virt. eigenvalues -- 1.33960 1.74298 1.74298 1.90302 1.90302 Beta virt. eigenvalues -- 1.90302 1.98445 2.23797 2.23797 2.23797 Beta virt. eigenvalues -- 2.31074 2.31074 2.31074 2.66723 2.66723 Beta virt. eigenvalues -- 2.88910 2.97309 2.97309 2.97309 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -11.20633 -0.95178 -0.54880 -0.54880 -0.54880 1 1 C 1S 0.99754 -0.18830 0.00000 0.00000 0.00000 2 2S 0.02117 0.37043 0.00000 0.00000 0.00000 3 3S -0.03084 0.08885 0.00000 0.00000 0.00000 4 4S -0.00897 -0.00885 0.00000 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00000 0.39307 0.17285 6 5PY 0.00000 0.00000 0.00000 -0.17285 0.39307 7 5PZ 0.00000 0.00000 0.42940 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.08366 0.03679 9 6PY 0.00000 0.00000 0.00000 -0.03679 0.08366 10 6PZ 0.00000 0.00000 0.09139 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 -0.01568 -0.00690 12 7PY 0.00000 0.00000 0.00000 0.00690 -0.01568 13 7PZ 0.00000 0.00000 -0.01713 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00484 0.02375 15 8D+1 0.00000 0.00000 0.01616 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.02285 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 -0.02678 0.00070 18 8D-2 0.00000 0.00000 0.00000 -0.00650 0.01479 19 9D 0 0.00000 0.00000 0.00000 -0.00549 -0.02693 20 9D+1 0.00000 0.00000 -0.01832 0.00000 0.00000 21 9D-1 0.00000 0.00000 -0.02591 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.03037 -0.00080 23 9D-2 0.00000 0.00000 0.00000 0.00737 -0.01677 24 2 H 1S 0.00043 0.19191 0.00000 0.27342 -0.29109 25 2S 0.00770 0.05516 0.00000 0.24315 -0.25886 26 3S 0.00085 0.00188 0.00000 0.02456 -0.02615 27 4PX 0.00011 -0.00886 0.00000 0.00472 0.01428 28 4PY -0.00030 0.02506 0.00000 0.01730 -0.01159 29 4PZ 0.00000 0.00000 0.01402 0.00000 0.00000 30 5PX -0.00076 -0.00628 0.00000 -0.01946 0.01237 31 5PY 0.00216 0.01777 0.00000 0.04179 -0.04744 32 5PZ 0.00000 0.00000 -0.00606 0.00000 0.00000 33 3 H 1S 0.00043 0.19191 0.32608 0.04608 0.22592 34 2S 0.00770 0.05516 0.28998 0.04098 0.20091 35 3S 0.00085 0.00188 0.02929 0.00414 0.02030 36 4PX 0.00011 -0.00886 -0.00967 0.01147 -0.00106 37 4PY 0.00015 -0.01253 -0.01368 -0.00758 0.00336 38 4PZ 0.00026 -0.02170 -0.00967 -0.00335 -0.01641 39 5PX -0.00076 -0.00628 -0.01659 -0.00790 -0.01394 40 5PY -0.00108 -0.00889 -0.02346 -0.00087 -0.02181 41 5PZ -0.00187 -0.01539 -0.04670 -0.00574 -0.02816 42 4 H 1S 0.00043 0.19191 -0.32608 0.04608 0.22592 43 2S 0.00770 0.05516 -0.28998 0.04098 0.20091 44 3S 0.00085 0.00188 -0.02929 0.00414 0.02030 45 4PX 0.00011 -0.00886 0.00967 0.01147 -0.00106 46 4PY 0.00015 -0.01253 0.01368 -0.00758 0.00336 47 4PZ -0.00026 0.02170 -0.00967 0.00335 0.01641 48 5PX -0.00076 -0.00628 0.01659 -0.00790 -0.01394 49 5PY -0.00108 -0.00889 0.02346 -0.00087 -0.02181 50 5PZ 0.00187 0.01539 -0.04670 0.00574 0.02816 51 5 H 1S 0.00043 0.19191 0.00000 -0.36558 -0.16075 52 2S 0.00770 0.05516 0.00000 -0.32511 -0.14296 53 3S 0.00085 0.00188 0.00000 -0.03284 -0.01444 54 4PX -0.00032 0.02658 0.00000 -0.01970 -0.00866 55 4PY 0.00000 0.00000 0.00000 -0.00564 0.01284 56 4PZ 0.00000 0.00000 0.01402 0.00000 0.00000 57 5PX 0.00229 0.01885 0.00000 -0.06135 -0.02698 58 5PY 0.00000 0.00000 0.00000 0.00244 -0.00555 59 5PZ 0.00000 0.00000 -0.00606 0.00000 0.00000 6 7 8 9 10 V V V V V Eigenvalues -- 0.03711 0.06353 0.06353 0.06353 0.14660 1 1 C 1S -0.03767 0.00000 0.00000 0.00000 0.00000 2 2S 0.02691 0.00000 0.00000 0.00000 0.00000 3 3S 1.04715 0.00000 0.00000 0.00000 0.00000 4 4S 3.51640 0.00000 0.00000 0.00000 0.00000 5 5PX 0.00000 0.00000 0.06323 0.02546 -0.03820 6 5PY 0.00000 0.00000 -0.02546 0.06323 -0.07452 7 5PZ 0.00000 0.06817 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.11045 0.04448 0.71565 9 6PY 0.00000 0.00000 -0.04448 0.11045 1.39604 10 6PZ 0.00000 0.11907 0.00000 0.00000 -0.00002 11 7PX 0.00000 -0.00003 1.41007 0.56786 1.84365 12 7PY 0.00000 0.00000 -0.56786 1.41007 3.59645 13 7PZ 0.00000 1.52012 0.00003 0.00001 -0.00004 14 8D 0 0.00000 0.00000 0.00014 0.00061 -0.00831 15 8D+1 0.00000 0.00042 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00059 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 -0.00069 0.00004 0.00031 18 8D-2 0.00000 0.00000 -0.00016 0.00039 -0.00498 19 9D 0 0.00000 0.00000 -0.00722 -0.03047 0.28532 20 9D+1 0.00000 -0.02088 0.00000 0.00000 0.00000 21 9D-1 0.00000 -0.02952 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.03456 -0.00200 -0.01057 23 9D-2 0.00000 0.00000 0.00780 -0.01937 0.17099 24 2 H 1S 0.00623 0.00000 0.01948 -0.02209 0.08735 25 2S -0.53363 0.00000 0.00540 -0.00613 2.43434 26 3S -0.88676 0.00005 -3.39433 3.84931 4.08534 27 4PX -0.00019 0.00000 0.00170 0.00597 -0.00126 28 4PY 0.00054 0.00000 0.00766 -0.00589 0.01346 29 4PZ 0.00000 0.00555 0.00000 0.00000 0.00000 30 5PX 0.03492 0.00000 -0.05129 -0.05946 -0.26107 31 5PY -0.09878 0.00000 -0.04060 0.00445 0.44400 32 5PZ 0.00000 -0.08252 0.00000 0.00000 0.00000 33 3 H 1S 0.00623 0.02405 0.00392 0.01655 -0.07268 34 2S -0.53363 0.00667 0.00109 0.00459 -2.02542 35 3S -0.88676 -4.19033 -0.68323 -2.88324 -3.39908 36 4PX -0.00019 -0.00425 0.00445 -0.00085 0.00484 37 4PY -0.00027 -0.00601 -0.00305 0.00101 0.00796 38 4PZ -0.00046 -0.00486 -0.00170 -0.00716 0.00679 39 5PX 0.03493 0.03118 -0.07146 -0.00938 0.10436 40 5PY 0.04939 0.04409 0.03802 -0.04621 0.11453 41 5PZ 0.08555 -0.00616 0.01245 0.05254 0.40652 42 4 H 1S 0.00623 -0.02405 0.00392 0.01655 -0.07268 43 2S -0.53363 -0.00667 0.00109 0.00459 -2.02548 44 3S -0.88676 4.19039 -0.68305 -2.88318 -3.39918 45 4PX -0.00019 0.00425 0.00445 -0.00085 0.00484 46 4PY -0.00027 0.00601 -0.00305 0.00101 0.00796 47 4PZ 0.00046 -0.00486 0.00170 0.00716 -0.00679 48 5PX 0.03493 -0.03117 -0.07147 -0.00938 0.10436 49 5PY 0.04939 -0.04409 0.03801 -0.04621 0.11453 50 5PZ -0.08555 -0.00616 -0.01245 -0.05254 -0.40653 51 5 H 1S 0.00623 0.00000 -0.02732 -0.01100 0.05801 52 2S -0.53363 0.00000 -0.00758 -0.00305 1.61655 53 3S -0.88676 -0.00012 4.76061 1.91711 2.71292 54 4PX 0.00057 0.00000 -0.00933 -0.00376 0.00871 55 4PY 0.00000 0.00000 -0.00207 0.00514 0.00404 56 4PZ 0.00000 0.00555 0.00000 0.00000 0.00000 57 5PX -0.10478 0.00000 0.02971 0.01196 0.33577 58 5PY 0.00000 0.00000 0.03083 -0.07655 -0.12018 59 5PZ 0.00000 -0.08252 0.00000 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.14660 0.14660 0.17465 0.30401 0.30401 1 1 C 1S 0.00000 0.00000 0.04288 0.00000 0.00000 2 2S 0.00000 0.00000 -0.28099 0.00000 0.00000 3 3S 0.00000 0.00000 2.62546 0.00000 0.00000 4 4S 0.00000 0.00000 8.27078 0.00000 0.00000 5 5PX -0.07452 0.00000 0.00000 -0.17292 0.00000 6 5PY 0.03820 0.00000 0.00000 -0.20816 0.00000 7 5PZ 0.00000 0.08374 0.00000 0.00000 0.27061 8 6PX 1.39604 -0.00002 0.00000 -0.56034 0.00000 9 6PY -0.71565 -0.00001 0.00000 -0.67452 0.00000 10 6PZ -0.00001 -1.56879 0.00000 0.00000 0.87690 11 7PX 3.59645 -0.00004 0.00000 0.62082 0.00000 12 7PY -1.84365 -0.00003 0.00000 0.74732 0.00000 13 7PZ -0.00002 -4.04147 0.00000 0.00000 -0.97154 14 8D 0 -0.00119 0.00000 0.00000 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0.01047 0.00524 0.00524 0.00000 15 8D+1 0.00465 0.00233 0.00233 0.00000 16 8D-1 0.00931 0.00465 0.00465 0.00000 17 8D+2 0.01280 0.00640 0.00640 0.00000 18 8D-2 0.00465 0.00233 0.00233 0.00000 19 9D 0 -0.01163 -0.00582 -0.00582 0.00000 20 9D+1 -0.00517 -0.00259 -0.00259 0.00000 21 9D-1 -0.01034 -0.00517 -0.00517 0.00000 22 9D+2 -0.01422 -0.00711 -0.00711 0.00000 23 9D-2 -0.00517 -0.00258 -0.00258 0.00000 24 2 H 1S 0.77092 0.38546 0.38546 0.00000 25 2S 0.39333 0.19667 0.19667 0.00000 26 3S 0.00926 0.00463 0.00463 0.00000 27 4PX 0.00764 0.00382 0.00382 0.00000 28 4PY 0.01926 0.00963 0.00963 0.00000 29 4PZ 0.00598 0.00299 0.00299 0.00000 30 5PX -0.00692 -0.00346 -0.00346 0.00000 31 5PY -0.01309 -0.00654 -0.00654 0.00000 32 5PZ -0.00604 -0.00302 -0.00302 0.00000 33 3 H 1S 0.77092 0.38546 0.38546 0.00000 34 2S 0.39333 0.19667 0.19667 0.00000 35 3S 0.00926 0.00463 0.00463 0.00000 36 4PX 0.00764 0.00382 0.00382 0.00000 37 4PY 0.00930 0.00465 0.00465 0.00000 38 4PZ 0.01594 0.00797 0.00797 0.00000 39 5PX -0.00692 -0.00346 -0.00346 0.00000 40 5PY -0.00780 -0.00390 -0.00390 0.00000 41 5PZ -0.01133 -0.00566 -0.00566 0.00000 42 4 H 1S 0.77092 0.38546 0.38546 0.00000 43 2S 0.39333 0.19667 0.19667 0.00000 44 3S 0.00926 0.00463 0.00463 0.00000 45 4PX 0.00764 0.00382 0.00382 0.00000 46 4PY 0.00930 0.00465 0.00465 0.00000 47 4PZ 0.01594 0.00797 0.00797 0.00000 48 5PX -0.00692 -0.00346 -0.00346 0.00000 49 5PY -0.00780 -0.00390 -0.00390 0.00000 50 5PZ -0.01133 -0.00566 -0.00566 0.00000 51 5 H 1S 0.77092 0.38546 0.38546 0.00000 52 2S 0.39333 0.19667 0.19667 0.00000 53 3S 0.00926 0.00463 0.00463 0.00000 54 4PX 0.02092 0.01046 0.01046 0.00000 55 4PY 0.00598 0.00299 0.00299 0.00000 56 4PZ 0.00598 0.00299 0.00299 0.00000 57 5PX -0.01397 -0.00699 -0.00699 0.00000 58 5PY -0.00604 -0.00302 -0.00302 0.00000 59 5PZ -0.00604 -0.00302 -0.00302 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 3.762670 0.378968 0.378969 0.378969 0.378969 2 H 0.378968 1.141750 -0.113451 -0.113451 -0.113452 3 H 0.378969 -0.113451 1.141750 -0.113452 -0.113452 4 H 0.378969 -0.113451 -0.113452 1.141750 -0.113452 5 H 0.378969 -0.113452 -0.113452 -0.113452 1.141750 Mulliken atomic charges: 1 1 C 0.721456 2 H -0.180364 3 H -0.180364 4 H -0.180364 5 H -0.180364 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 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 atomic spin densities: 1 1 C 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 Sum of Mulliken atomic spin densities = 0.00000 Electronic spatial extent (au): = 40.5128 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= -8.3729 YY= -8.3729 ZZ= -8.3729 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= 4.8502 YYY= -8.6254 ZZZ= 0.0000 XYY= 2.2682 XXY= -2.6908 XXZ= 0.0000 XZZ= 2.2682 YZZ= -2.1380 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.0236 YYYY= -21.3515 ZZZZ= -15.4522 XXXY= 1.5587 XXXZ= 0.0000 YYYX= 1.9530 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -6.8647 XXZZ= -5.9999 YYZZ= -5.6602 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.9628 N-N= 1.368651800095D+01 E-N=-1.805911082936D+02 KE= 6.034934173779D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -11.206329 16.025312 2 O -0.951776 1.234086 3 O -0.548801 0.952350 4 O -0.548801 0.952350 5 O -0.548801 0.952350 6 V 0.037110 0.075912 7 V 0.063530 0.080739 8 V 0.063530 0.080739 9 V 0.063530 0.080739 10 V 0.146604 0.177042 11 V 0.146604 0.177042 12 V 0.146604 0.177042 13 V 0.174650 0.320754 14 V 0.304008 0.584107 15 V 0.304008 0.584107 16 V 0.304008 0.584107 17 V 0.307095 0.355413 18 V 0.307095 0.355413 19 V 0.425251 0.743613 20 V 0.439964 0.591309 21 V 0.439964 0.591309 22 V 0.439964 0.591309 23 V 0.525961 0.556621 24 V 0.525961 0.556621 25 V 0.525961 0.556621 26 V 0.568448 0.968213 27 V 0.610218 0.778822 28 V 0.610218 0.778822 29 V 0.610218 0.778822 30 V 0.668843 0.732211 31 V 0.668843 0.732211 32 V 0.668843 0.732210 33 V 0.735174 0.874541 34 V 0.735174 0.874541 35 V 0.996797 2.057908 36 V 0.996797 2.057908 37 V 0.996797 2.057908 38 V 1.146846 2.248506 39 V 1.339599 2.036535 40 V 1.339599 2.036535 41 V 1.339599 2.036535 42 V 1.742982 2.195553 43 V 1.742982 2.195554 44 V 1.903023 2.258643 45 V 1.903023 2.258643 46 V 1.903023 2.258643 47 V 1.984451 2.628581 48 V 2.237967 2.800497 49 V 2.237967 2.800497 50 V 2.237967 2.800497 51 V 2.310739 2.963484 52 V 2.310739 2.963484 53 V 2.310739 2.963484 54 V 2.667232 3.081705 55 V 2.667233 3.081706 56 V 2.889100 4.137165 57 V 2.973094 4.549784 58 V 2.973094 4.549784 59 V 2.973094 4.549783 Orbital energies and kinetic energies (beta): 1 2 1 O -11.206329 16.025312 2 O -0.951776 1.234086 3 O -0.548801 0.952350 4 O -0.548801 0.952350 5 O -0.548801 0.952350 6 V 0.037110 0.075912 7 V 0.063530 0.080739 8 V 0.063530 0.080739 9 V 0.063530 0.080739 10 V 0.146604 0.177042 11 V 0.146604 0.177042 12 V 0.146604 0.177042 13 V 0.174650 0.320754 14 V 0.304008 0.584107 15 V 0.304008 0.584107 16 V 0.304008 0.584107 17 V 0.307095 0.355413 18 V 0.307095 0.355413 19 V 0.425251 0.743613 20 V 0.439964 0.591309 21 V 0.439964 0.591309 22 V 0.439964 0.591309 23 V 0.525961 0.556621 24 V 0.525961 0.556621 25 V 0.525961 0.556621 26 V 0.568448 0.968213 27 V 0.610218 0.778822 28 V 0.610218 0.778822 29 V 0.610218 0.778822 30 V 0.668843 0.732211 31 V 0.668843 0.732211 32 V 0.668843 0.732210 33 V 0.735174 0.874541 34 V 0.735174 0.874541 35 V 0.996797 2.057908 36 V 0.996797 2.057908 37 V 0.996797 2.057908 38 V 1.146846 2.248506 39 V 1.339599 2.036535 40 V 1.339599 2.036535 41 V 1.339599 2.036535 42 V 1.742982 2.195553 43 V 1.742982 2.195554 44 V 1.903023 2.258643 45 V 1.903023 2.258643 46 V 1.903023 2.258643 47 V 1.984451 2.628581 48 V 2.237967 2.800497 49 V 2.237967 2.800497 50 V 2.237967 2.800497 51 V 2.310739 2.963484 52 V 2.310739 2.963484 53 V 2.310739 2.963484 54 V 2.667232 3.081705 55 V 2.667233 3.081706 56 V 2.889100 4.137165 57 V 2.973094 4.549784 58 V 2.973094 4.549784 59 V 2.973094 4.549783 Total kinetic energy from orbitals= 4.023289449186D+01 Leave Link 601 at Mon Sep 19 09:01:52 2011, MaxMem= 1048576000 cpu: 0.5 (Enter /usr/local/gaussian/g09/l9999.exe) 1\1\GINC-COMP00\SP\UMP5-FC\Aug-CC-pVDZ\C1H4\SAMEERA\19-Sep-2011\0\\#p mp5/aug-cc-pvdz nosymm # scf(maxcyc=100) gfinput gfprint pop=full\\opt freq\\0,1\C,0,-0.22421524,0.32137518,0.\H,0,0.13243918,-0.68743482,0. \H,0,0.1324576,0.82577337,0.8736515\H,0,0.1324576,0.82577337,-0.873651 5\H,0,-1.29421524,0.32138837,0.\\Version=AM64L-G09RevA.02\HF=-40.19857 84\MP2=-40.3655881\MP3=-40.3858582\MP4D=-40.3906681\MP4DQ=-40.3877608\ MP4SDTQ=-40.3921492\MP5=-40.3930714\PUHF=-40.1985784\PMP2-0=-40.365588 1\PMP3-0=-40.3858582\S2=0.\S2-1=0.\S2A=0.\RMSD=6.235e-09\PG=T [O(C1),4 C3(H1)]\\@ ABSOLUTISM, OBSOLETISM -- IF IT WORKS, IT'S OUT OF DATE -- STAFFORD BEER Job cpu time: 0 days 0 hours 12 minutes 28.1 seconds. File lengths (MBytes): RWF= 942 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Sep 19 09:01:52 2011.