Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Initial command: /apps/gaussian/g03_e01/g03/l1.exe /tmp/pbs.2446578.cx1/Gau-3327.inp -scrdir=/tmp/pbs.2446578.cx1/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 3328. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: EM64L-G03RevE.01 11-Sep-2007 1-Apr-2009 ****************************************** %chk=/work/alasoro/benzene/benz_cas_sto3g_loc %mem=1200mb --------------------------------------------------------- #p CAS(6,6)/STO-3G Guess=read Pop=Full Nosymm IOp(5/42=1) --------------------------------------------------------- 1/38=1/1; 2/15=1,17=6,18=5,40=1/2; 3/6=3,16=1,25=1,32=1/1,2,3; 4/5=1,7=6,17=6,18=6/1,5; 5/5=2,17=1000000,32=1,38=6,42=1/10; 6/7=3,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Wed Apr 1 10:40:28 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l101.exe) ----------------------- S0 Benzene D6h geometry ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 1 0. 2.46371 0. 6 0. 1.37775 0. 6 0. -1.37775 0. 6 1.19317 0.68888 0. 6 -1.19317 0.68888 0. 6 -1.19317 -0.68888 0. 6 1.19317 -0.68888 0. 1 2.13364 1.23186 0. 1 -2.13364 1.23186 0. 1 -2.13364 -1.23186 0. 1 2.13364 -1.23186 0. 1 0. -2.46371 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 1 12 12 12 12 12 12 1 1 1 AtmWgt= 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 0 0 0 0 0 0 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 Atom 11 12 IAtWgt= 1 1 AtmWgt= 1.0078250 1.0078250 NucSpn= 1 1 AtZEff= 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 Leave Link 101 at Wed Apr 1 10:40:30 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.463711 0.000000 2 6 0 0.000000 1.377750 0.000000 3 6 0 0.000000 -1.377750 0.000000 4 6 0 1.193166 0.688875 0.000000 5 6 0 -1.193166 0.688875 0.000000 6 6 0 -1.193166 -0.688875 0.000000 7 6 0 1.193166 -0.688875 0.000000 8 1 0 2.133636 1.231855 0.000000 9 1 0 -2.133636 1.231855 0.000000 10 1 0 -2.133636 -1.231855 0.000000 11 1 0 2.133636 -1.231855 0.000000 12 1 0 0.000000 -2.463711 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.085961 0.000000 3 C 3.841461 2.755500 0.000000 4 C 2.138618 1.377750 2.386333 0.000000 5 C 2.138618 1.377750 2.386333 2.386332 0.000000 6 C 3.370822 2.386333 1.377750 2.755499 1.377750 7 C 3.370822 2.386333 1.377750 1.377750 2.755499 8 H 2.463711 2.138618 3.370822 1.085961 3.370822 9 H 2.463711 2.138618 3.370822 3.370822 1.085961 10 H 4.267272 3.370822 2.138618 3.841460 2.138618 11 H 4.267272 3.370822 2.138618 2.138618 3.841460 12 H 4.927422 3.841461 1.085961 3.370822 3.370822 6 7 8 9 10 6 C 0.000000 7 C 2.386332 0.000000 8 H 3.841460 2.138618 0.000000 9 H 2.138618 3.841460 4.267272 0.000000 10 H 1.085961 3.370822 4.927421 2.463710 0.000000 11 H 3.370822 1.085961 2.463710 4.927421 4.267272 12 H 2.138618 2.138618 4.267272 4.267272 2.463711 11 12 11 H 0.000000 12 H 2.463711 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Framework group D6H[3C2'(HC.CH)] Deg. of freedom 2 Full point group D6H Rotational constants (GHZ): 5.8299240 5.8299201 2.9149610 Leave Link 202 at Wed Apr 1 10:40:31 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: STO-3G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 108 primitive gaussians, 36 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 205.5777320948 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 1 10:40:33 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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. The smallest eigenvalue of the overlap matrix is 1.627D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Wed Apr 1 10:40:34 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 1 10:40:36 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the checkpoint file: /work/alasoro/benzene/benz_cas_sto3g_loc.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed Apr 1 10:40:37 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 PRIMARY BASIS FUNCTION= 1 2 3 1 2 3 2 SYMMETRY TYPE = 1 1 2 3 1 2 4 3 SYMMETRY TYPE = 1 1 2 4 1 2 4 4 SYMMETRY TYPE = 1 1 2 3 1 3 4 5 SYMMETRY TYPE = 1 1 2 3 1 2 5 6 SYMMETRY TYPE = 1 1 2 4 1 3 4 7 SYMMETRY TYPE = 1 1 2 4 1 2 5 8 SYMMETRY TYPE = 1 1 2 3 2 3 4 9 SYMMETRY TYPE = 1 1 2 3 1 3 5 10 SYMMETRY TYPE = 1 1 2 3 1 2 6 11 SYMMETRY TYPE = 1 1 3 4 1 3 4 12 SYMMETRY TYPE = 1 1 2 4 2 3 4 13 SYMMETRY TYPE = 1 1 2 4 1 3 5 14 SYMMETRY TYPE = 1 1 2 5 1 2 5 15 SYMMETRY TYPE = 1 1 2 4 1 2 6 16 SYMMETRY TYPE = 1 1 2 3 2 3 5 17 SYMMETRY TYPE = 1 1 2 3 1 4 5 18 SYMMETRY TYPE = 1 1 2 3 1 3 6 19 SYMMETRY TYPE = 1 1 3 4 2 3 4 20 SYMMETRY TYPE = 1 1 3 4 1 3 5 21 SYMMETRY TYPE = 1 1 2 4 2 3 5 22 SYMMETRY TYPE = 1 1 2 5 1 3 5 23 SYMMETRY TYPE = 1 1 2 4 1 4 5 24 SYMMETRY TYPE = 1 1 2 4 1 3 6 25 SYMMETRY TYPE = 1 1 2 5 1 2 6 26 SYMMETRY TYPE = 1 1 2 3 2 4 5 27 SYMMETRY TYPE = 1 1 2 3 2 3 6 28 SYMMETRY TYPE = 1 1 2 3 1 4 6 29 SYMMETRY TYPE = 1 2 3 4 2 3 4 30 SYMMETRY TYPE = 1 1 3 4 2 3 5 31 SYMMETRY TYPE = 1 1 3 5 1 3 5 32 SYMMETRY TYPE = 1 1 3 4 1 4 5 33 SYMMETRY TYPE = 1 1 3 4 1 3 6 34 SYMMETRY TYPE = 1 1 2 5 2 3 5 35 SYMMETRY TYPE = 1 1 2 4 2 4 5 36 SYMMETRY TYPE = 1 1 2 4 2 3 6 37 SYMMETRY TYPE = 1 1 2 5 1 4 5 38 SYMMETRY TYPE = 1 1 2 5 1 3 6 39 SYMMETRY TYPE = 1 1 2 4 1 4 6 40 SYMMETRY TYPE = 1 1 2 6 1 2 6 41 SYMMETRY TYPE = 1 1 2 3 3 4 5 42 SYMMETRY TYPE = 1 1 2 3 2 4 6 43 SYMMETRY TYPE = 1 1 2 3 1 5 6 44 SYMMETRY TYPE = 1 2 3 4 2 3 5 45 SYMMETRY TYPE = 1 1 3 5 2 3 5 46 SYMMETRY TYPE = 1 1 3 4 2 4 5 47 SYMMETRY TYPE = 1 1 3 4 2 3 6 48 SYMMETRY TYPE = 1 1 3 5 1 4 5 49 SYMMETRY TYPE = 1 1 3 5 1 3 6 50 SYMMETRY TYPE = 1 1 3 4 1 4 6 51 SYMMETRY TYPE = 1 1 2 5 2 4 5 52 SYMMETRY TYPE = 1 1 2 5 2 3 6 53 SYMMETRY TYPE = 1 1 2 4 3 4 5 54 SYMMETRY TYPE = 1 1 2 4 2 4 6 55 SYMMETRY TYPE = 1 1 2 5 1 4 6 56 SYMMETRY TYPE = 1 1 2 6 1 3 6 57 SYMMETRY TYPE = 1 1 2 4 1 5 6 58 SYMMETRY TYPE = 1 1 2 3 3 4 6 59 SYMMETRY TYPE = 1 1 2 3 2 5 6 60 SYMMETRY TYPE = 1 2 3 5 2 3 5 61 SYMMETRY TYPE = 1 2 3 4 2 4 5 62 SYMMETRY TYPE = 1 2 3 4 2 3 6 63 SYMMETRY TYPE = 1 1 3 5 2 4 5 64 SYMMETRY TYPE = 1 1 3 5 2 3 6 65 SYMMETRY TYPE = 1 1 3 4 3 4 5 66 SYMMETRY TYPE = 1 1 3 4 2 4 6 67 SYMMETRY TYPE = 1 1 4 5 1 4 5 68 SYMMETRY TYPE = 1 1 3 5 1 4 6 69 SYMMETRY TYPE = 1 1 3 6 1 3 6 70 SYMMETRY TYPE = 1 1 3 4 1 5 6 71 SYMMETRY TYPE = 1 1 2 5 3 4 5 72 SYMMETRY TYPE = 1 1 2 5 2 4 6 73 SYMMETRY TYPE = 1 1 2 6 2 3 6 74 SYMMETRY TYPE = 1 1 2 4 3 4 6 75 SYMMETRY TYPE = 1 1 2 4 2 5 6 76 SYMMETRY TYPE = 1 1 2 6 1 4 6 77 SYMMETRY TYPE = 1 1 2 5 1 5 6 78 SYMMETRY TYPE = 1 1 2 3 3 5 6 79 SYMMETRY TYPE = 1 2 3 5 2 4 5 80 SYMMETRY TYPE = 1 2 3 5 2 3 6 81 SYMMETRY TYPE = 1 2 3 4 3 4 5 82 SYMMETRY TYPE = 1 2 3 4 2 4 6 83 SYMMETRY TYPE = 1 1 4 5 2 4 5 84 SYMMETRY TYPE = 1 1 3 5 3 4 5 85 SYMMETRY TYPE = 1 1 3 5 2 4 6 86 SYMMETRY TYPE = 1 1 3 6 2 3 6 87 SYMMETRY TYPE = 1 1 3 4 3 4 6 88 SYMMETRY TYPE = 1 1 3 4 2 5 6 89 SYMMETRY TYPE = 1 1 4 5 1 4 6 90 SYMMETRY TYPE = 1 1 3 6 1 4 6 91 SYMMETRY TYPE = 1 1 3 5 1 5 6 92 SYMMETRY TYPE = 1 1 2 5 3 4 6 93 SYMMETRY TYPE = 1 1 2 6 2 4 6 94 SYMMETRY TYPE = 1 1 2 5 2 5 6 95 SYMMETRY TYPE = 1 1 2 4 3 5 6 96 SYMMETRY TYPE = 1 1 2 6 1 5 6 97 SYMMETRY TYPE = 1 1 2 3 4 5 6 98 SYMMETRY TYPE = 1 2 4 5 2 4 5 99 SYMMETRY TYPE = 1 2 3 5 3 4 5 100 SYMMETRY TYPE = 1 2 3 5 2 4 6 101 SYMMETRY TYPE = 1 2 3 6 2 3 6 102 SYMMETRY TYPE = 1 2 3 4 3 4 6 103 SYMMETRY TYPE = 1 2 3 4 2 5 6 104 SYMMETRY TYPE = 1 1 4 5 3 4 5 105 SYMMETRY TYPE = 1 1 4 5 2 4 6 106 SYMMETRY TYPE = 1 1 3 5 3 4 6 107 SYMMETRY TYPE = 1 1 3 6 2 4 6 108 SYMMETRY TYPE = 1 1 3 5 2 5 6 109 SYMMETRY TYPE = 1 1 3 4 3 5 6 110 SYMMETRY TYPE = 1 1 4 6 1 4 6 111 SYMMETRY TYPE = 1 1 4 5 1 5 6 112 SYMMETRY TYPE = 1 1 3 6 1 5 6 113 SYMMETRY TYPE = 1 1 2 6 3 4 6 114 SYMMETRY TYPE = 1 1 2 5 3 5 6 115 SYMMETRY TYPE = 1 1 2 6 2 5 6 116 SYMMETRY TYPE = 1 1 2 4 4 5 6 117 SYMMETRY TYPE = 1 2 4 5 3 4 5 118 SYMMETRY TYPE = 1 2 4 5 2 4 6 119 SYMMETRY TYPE = 1 2 3 5 3 4 6 120 SYMMETRY TYPE = 1 2 3 6 2 4 6 121 SYMMETRY TYPE = 1 2 3 5 2 5 6 122 SYMMETRY TYPE = 1 2 3 4 3 5 6 123 SYMMETRY TYPE = 1 1 4 5 3 4 6 124 SYMMETRY TYPE = 1 1 4 6 2 4 6 125 SYMMETRY TYPE = 1 1 4 5 2 5 6 126 SYMMETRY TYPE = 1 1 3 6 3 4 6 127 SYMMETRY TYPE = 1 1 3 5 3 5 6 128 SYMMETRY TYPE = 1 1 3 6 2 5 6 129 SYMMETRY TYPE = 1 1 3 4 4 5 6 130 SYMMETRY TYPE = 1 1 4 6 1 5 6 131 SYMMETRY TYPE = 1 1 2 6 3 5 6 132 SYMMETRY TYPE = 1 1 2 5 4 5 6 133 SYMMETRY TYPE = 1 3 4 5 3 4 5 134 SYMMETRY TYPE = 1 2 4 5 3 4 6 135 SYMMETRY TYPE = 1 2 4 6 2 4 6 136 SYMMETRY TYPE = 1 2 4 5 2 5 6 137 SYMMETRY TYPE = 1 2 3 6 3 4 6 138 SYMMETRY TYPE = 1 2 3 5 3 5 6 139 SYMMETRY TYPE = 1 2 3 6 2 5 6 140 SYMMETRY TYPE = 1 2 3 4 4 5 6 141 SYMMETRY TYPE = 1 1 4 6 3 4 6 142 SYMMETRY TYPE = 1 1 4 5 3 5 6 143 SYMMETRY TYPE = 1 1 4 6 2 5 6 144 SYMMETRY TYPE = 1 1 3 6 3 5 6 145 SYMMETRY TYPE = 1 1 3 5 4 5 6 146 SYMMETRY TYPE = 1 1 5 6 1 5 6 147 SYMMETRY TYPE = 1 1 2 6 4 5 6 148 SYMMETRY TYPE = 1 3 4 5 3 4 6 149 SYMMETRY TYPE = 1 2 4 6 3 4 6 150 SYMMETRY TYPE = 1 2 4 5 3 5 6 151 SYMMETRY TYPE = 1 2 4 6 2 5 6 152 SYMMETRY TYPE = 1 2 3 6 3 5 6 153 SYMMETRY TYPE = 1 2 3 5 4 5 6 154 SYMMETRY TYPE = 1 1 4 6 3 5 6 155 SYMMETRY TYPE = 1 1 4 5 4 5 6 156 SYMMETRY TYPE = 1 1 5 6 2 5 6 157 SYMMETRY TYPE = 1 1 3 6 4 5 6 158 SYMMETRY TYPE = 1 3 4 6 3 4 6 159 SYMMETRY TYPE = 1 3 4 5 3 5 6 160 SYMMETRY TYPE = 1 2 4 6 3 5 6 161 SYMMETRY TYPE = 1 2 4 5 4 5 6 162 SYMMETRY TYPE = 1 2 5 6 2 5 6 163 SYMMETRY TYPE = 1 2 3 6 4 5 6 164 SYMMETRY TYPE = 1 1 5 6 3 5 6 165 SYMMETRY TYPE = 1 1 4 6 4 5 6 166 SYMMETRY TYPE = 1 3 4 6 3 5 6 167 SYMMETRY TYPE = 1 3 4 5 4 5 6 168 SYMMETRY TYPE = 1 2 5 6 3 5 6 169 SYMMETRY TYPE = 1 2 4 6 4 5 6 170 SYMMETRY TYPE = 1 1 5 6 4 5 6 171 SYMMETRY TYPE = 1 3 5 6 3 5 6 172 SYMMETRY TYPE = 1 3 4 6 4 5 6 173 SYMMETRY TYPE = 1 2 5 6 4 5 6 174 SYMMETRY TYPE = 1 3 5 6 4 5 6 175 SYMMETRY TYPE = 1 4 5 6 4 5 6 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94017 LenMCI= 51962. Leave Link 405 at Wed Apr 1 10:40:39 2009, MaxMem= 157286400 cpu: 0.8 (Enter /apps/gaussian/g03_e01/g03/l510.exe) Enter MCSCF program. NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-05 Memory needed for Incore Integrals: 484255 Integrals KEPT IN MEMORY IBUJAK length= 29304 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defining IBUGAM 2ND ORD PT ENERGY CV 0.000000 CU 0.000000 UV 0.000000 TOTAL -227.992381 ITN= 1 MaxIt= 64 E= -227.9923813382 DE=-2.28D+02 Acc= 1.00D-05 Lan= 0 ITN= 2 MaxIt= 64 E= -227.9923813436 DE=-5.38D-09 Acc= 1.00D-05 Lan= 0 LocMO: Using Boys method Initial Trace= 0.17334539D-15 Initial TraceA= 0.65932789D-24 LocMO: Iteration 1 Change= 0.44415907D+00 LocMO: Iteration 2 Change= 0.28856144D+00 LocMO: Iteration 3 Change= 0.63015443D-01 LocMO: Iteration 4 Change= 0.13120792D-01 LocMO: Iteration 5 Change= 0.27170575D-02 LocMO: Iteration 6 Change= 0.46185159D-03 LocMO: Iteration 7 Change= 0.21187120D-04 LocMO: Iteration 8 Change= 0.16078822D-06 LocMO: Iteration 9 Change= 0.35982858D-07 LocMO: Iteration 10 Change= 0.21850008D-09 LocMO: Iteration 11 Change= 0.21596824D-09 LocMO: Iteration 12 Change= 0.13097881D-10 Localization complete after 12 iterations. Final Trace= 0.13807129D-14 Final TraceA= 0.10432930D+02 RMSG= 0.10326450D-07 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.9923813438 ( 88) 0.2702440 ( 92) 0.2702438 ( 85) 0.2421972 ( 97) 0.2206533 ( 145)-0.1758496 ( 42)-0.1758495 ( 160) 0.1661306 ( 13) 0.1661306 ( 95) 0.1560254 ( 143)-0.1384498 ( 108) 0.1384498 ( 66) 0.1384498 ( 30)-0.1384498 ( 72) 0.1384496 ( 38)-0.1384496 ( 134)-0.1384496 ( 106) 0.1384496 ( 147) 0.1118971 ( 114) 0.1118971 ( 41) 0.1118971 ( 74) 0.1118971 ( 75) 0.1118970 ( 43) 0.1118970 ( 140) 0.1118970 ( 109) 0.1118970 ( 93)-0.0894157 ( 22) 0.0894157 ( 149) 0.0894157 ( 84)-0.0894157 ( 151) 0.0894157 ( 169)-0.0894157 ( 91)-0.0894157 ( 127) 0.0894157 ( 54) 0.0894157 ( 82)-0.0894157 ( 9)-0.0894157 ( 20) 0.0894157 ( 59)-0.0815469 ( 57)-0.0815469 ( 129)-0.0815469 ( 122)-0.0815469 ( 132)-0.0815469 ( 131)-0.0815469 ( 53)-0.0815469 ( 58)-0.0815469 ( 135) 0.0751105 ( 31) 0.0751105 ( 21)-0.0710410 ( 150)-0.0710410 ( 154)-0.0702024 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.100000D+01 2 -0.530840D+00 0.100000D+01 3 -0.770687D-03 0.121264D+01 0.100000D+01 4 0.121264D+01 -0.770689D-03 -0.530840D+00 0.100000D+01 5 -0.770680D-03 0.121264D+01 -0.770682D-03 0.121264D+01 0.100000D+01 6 0.121264D+01 -0.770679D-03 0.121264D+01 -0.770681D-03 -0.530839D+00 6 6 0.100000D+01 MCSCF converged. Leave Link 510 at Wed Apr 1 10:40:41 2009, MaxMem= 157286400 cpu: 0.7 (Enter /apps/gaussian/g03_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=3. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 H 1S -0.00281 0.00000 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0.00000 -0.09768 0.25593 -0.35394 0.19940 25 2PY 0.00000 0.05576 -0.13876 0.21016 -0.11748 26 2PZ -0.06256 0.00000 0.00000 0.00000 0.00000 27 7 C 1S 0.00000 0.02468 -0.06407 -0.09713 -0.05672 28 2S 0.00000 -0.06407 0.09351 0.24813 0.15226 29 2PX 0.00000 0.09768 -0.25593 -0.35394 -0.19940 30 2PY 0.00000 0.05576 -0.13876 -0.21016 -0.11748 31 2PZ -0.06256 0.00000 0.00000 0.00000 0.00000 32 8 H 1S 0.00000 -0.01740 0.06633 0.07712 0.04889 33 9 H 1S 0.00000 -0.01740 0.06633 -0.07712 0.04889 34 10 H 1S 0.00000 0.02699 -0.09916 0.12601 0.00006 35 11 H 1S 0.00000 0.02699 -0.09916 -0.12601 0.00006 36 12 H 1S 0.00000 -0.10917 0.28757 0.00000 -0.55525 11 12 13 14 15 11 2PZ 0.81306 12 4 C 1S 0.00000 2.07037 13 2S 0.00000 -0.20762 0.78486 14 2PX 0.00000 -0.00095 0.01742 0.61938 15 2PY 0.00000 -0.00055 0.01006 0.00658 0.61179 16 2PZ -0.06256 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 -0.00472 0.01471 -0.02326 0.00113 18 2S 0.00000 0.01471 -0.03677 0.08569 0.00408 19 2PX 0.00000 0.02326 -0.08569 0.09773 -0.01768 20 2PY 0.00000 0.00113 0.00408 0.01768 0.01688 21 2PZ -0.06256 0.00000 0.00000 0.00000 0.00000 22 6 C 1S 0.00000 -0.00461 0.01597 -0.01086 -0.00627 23 2S 0.00000 0.01597 -0.05399 0.03918 0.02262 24 2PX 0.00000 0.01086 -0.03918 0.01529 0.04104 25 2PY 0.00000 0.00627 -0.02262 0.04104 -0.03210 26 2PZ 0.43603 0.00000 0.00000 0.00000 0.00000 27 7 C 1S 0.00000 0.02468 -0.06407 0.00055 0.11248 28 2S 0.00000 -0.06407 0.09351 -0.00780 -0.29102 29 2PX 0.00000 0.00055 -0.00780 0.00075 -0.00538 30 2PY 0.00000 -0.11248 0.29102 0.00538 -0.47217 31 2PZ 0.43603 0.00000 0.00000 0.00000 0.00000 32 8 H 1S 0.00000 -0.10917 0.28757 0.48087 0.27763 33 9 H 1S 0.00000 -0.01740 0.06633 -0.08090 0.04235 34 10 H 1S 0.00000 -0.00206 0.00756 -0.00389 -0.00224 35 11 H 1S 0.00000 0.02699 -0.09916 -0.06305 0.10910 36 12 H 1S 0.00000 -0.01740 0.06633 -0.00378 -0.09124 16 17 18 19 20 16 2PZ 0.81306 17 5 C 1S 0.00000 2.07037 18 2S 0.00000 -0.20762 0.78486 19 2PX 0.00000 0.00095 -0.01742 0.61938 20 2PY 0.00000 -0.00055 0.01006 -0.00658 0.61179 21 2PZ -0.06256 0.00000 0.00000 0.00000 0.00000 22 6 C 1S 0.00000 0.02468 -0.06407 -0.00055 0.11248 23 2S 0.00000 -0.06407 0.09351 0.00780 -0.29102 24 2PX 0.00000 -0.00055 0.00780 0.00075 0.00538 25 2PY 0.00000 -0.11248 0.29102 -0.00538 -0.47217 26 2PZ -0.27073 0.00000 0.00000 0.00000 0.00000 27 7 C 1S 0.00000 -0.00461 0.01597 0.01086 -0.00627 28 2S 0.00000 0.01597 -0.05399 -0.03918 0.02262 29 2PX 0.00000 -0.01086 0.03918 0.01529 -0.04104 30 2PY 0.00000 0.00627 -0.02262 -0.04104 -0.03210 31 2PZ 0.43603 0.00000 0.00000 0.00000 0.00000 32 8 H 1S 0.00000 -0.01740 0.06633 0.08090 0.04235 33 9 H 1S 0.00000 -0.10917 0.28757 -0.48087 0.27763 34 10 H 1S 0.00000 0.02699 -0.09916 0.06305 0.10910 35 11 H 1S 0.00000 -0.00206 0.00756 0.00389 -0.00224 36 12 H 1S 0.00000 -0.01740 0.06633 0.00378 -0.09124 21 22 23 24 25 21 2PZ 0.81306 22 6 C 1S 0.00000 2.07037 23 2S 0.00000 -0.20762 0.78486 24 2PX 0.00000 0.00095 -0.01742 0.61938 25 2PY 0.00000 0.00055 -0.01006 0.00658 0.61179 26 2PZ 0.43603 0.00000 0.00000 0.00000 0.00000 27 7 C 1S 0.00000 -0.00472 0.01471 0.02326 -0.00113 28 2S 0.00000 0.01471 -0.03677 -0.08569 -0.00408 29 2PX 0.00000 -0.02326 0.08569 0.09773 -0.01768 30 2PY 0.00000 -0.00113 -0.00408 0.01768 0.01688 31 2PZ -0.27073 0.00000 0.00000 0.00000 0.00000 32 8 H 1S 0.00000 -0.00206 0.00756 0.00389 0.00224 33 9 H 1S 0.00000 0.02699 -0.09916 0.06305 -0.10910 34 10 H 1S 0.00000 -0.10917 0.28757 -0.48087 -0.27763 35 11 H 1S 0.00000 -0.01740 0.06633 0.08090 -0.04235 36 12 H 1S 0.00000 0.02699 -0.09916 -0.06295 0.10915 26 27 28 29 30 26 2PZ 0.81306 27 7 C 1S 0.00000 2.07037 28 2S 0.00000 -0.20762 0.78486 29 2PX 0.00000 -0.00095 0.01742 0.61938 30 2PY 0.00000 0.00055 -0.01006 -0.00658 0.61179 31 2PZ -0.06256 0.00000 0.00000 0.00000 0.00000 32 8 H 1S 0.00000 0.02699 -0.09916 -0.06305 -0.10910 33 9 H 1S 0.00000 -0.00206 0.00756 -0.00389 0.00224 34 10 H 1S 0.00000 -0.01740 0.06633 -0.08090 -0.04235 35 11 H 1S 0.00000 -0.10917 0.28757 0.48087 -0.27763 36 12 H 1S 0.00000 0.02699 -0.09916 0.06295 0.10915 31 32 33 34 35 31 2PZ 0.81306 32 8 H 1S 0.00000 0.59990 33 9 H 1S 0.00000 -0.03927 0.59990 34 10 H 1S 0.00000 0.01664 -0.07437 0.59990 35 11 H 1S 0.00000 -0.07437 0.01664 -0.03927 0.59990 36 12 H 1S 0.00000 -0.03927 -0.03927 -0.07437 -0.07437 36 36 12 H 1S 0.59990 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.59990 2 2 C 1S -0.00686 2.07037 3 2S 0.14179 -0.05157 0.78486 4 2PX 0.00000 0.00000 0.00000 0.60799 5 2PY 0.26022 0.00000 0.00000 0.00000 0.62318 6 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 3 C 1S 0.00000 0.00000 0.00001 0.00000 0.00002 8 2S 0.00002 0.00001 -0.00155 0.00000 -0.00206 9 2PX 0.00000 0.00000 0.00000 -0.00062 0.00000 10 2PY 0.00002 0.00002 -0.00206 0.00000 -0.00263 11 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 12 4 C 1S 0.00015 0.00000 -0.00253 -0.00552 -0.00186 13 2S -0.00995 -0.00253 0.03515 0.08508 0.03014 14 2PX -0.00453 -0.00555 0.08775 0.06757 0.04751 15 2PY -0.01168 -0.00183 0.02747 0.05007 -0.00989 16 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00015 0.00000 -0.00253 -0.00552 -0.00186 18 2S -0.00995 -0.00253 0.03515 0.08508 0.03014 19 2PX -0.00453 -0.00555 0.08775 0.06757 0.04751 20 2PY -0.01168 -0.00183 0.02747 0.05007 -0.00989 21 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 6 C 1S 0.00000 0.00000 0.00003 0.00003 0.00008 23 2S 0.00047 0.00003 -0.00240 -0.00187 -0.00629 24 2PX 0.00002 0.00002 -0.00221 -0.00041 -0.00116 25 2PY 0.00101 0.00008 -0.00596 -0.00351 -0.00682 26 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 7 C 1S 0.00000 0.00000 0.00003 0.00003 0.00008 28 2S 0.00047 0.00003 -0.00240 -0.00187 -0.00629 29 2PX 0.00002 0.00002 -0.00221 -0.00041 -0.00116 30 2PY 0.00101 0.00008 -0.00596 -0.00351 -0.00682 31 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 8 H 1S -0.00394 0.00015 -0.00995 -0.01621 0.00000 33 9 H 1S -0.00394 0.00015 -0.00995 -0.01621 0.00000 34 10 H 1S -0.00003 0.00000 0.00047 0.00058 0.00045 35 11 H 1S -0.00003 0.00000 0.00047 0.00058 0.00045 36 12 H 1S 0.00000 0.00000 0.00002 0.00000 0.00002 6 7 8 9 10 6 2PZ 0.81306 7 3 C 1S 0.00000 2.07037 8 2S 0.00000 -0.05157 0.78486 9 2PX 0.00000 0.00000 0.00000 0.60799 10 2PY 0.00000 0.00000 0.00000 0.00000 0.62318 11 2PZ -0.00301 0.00000 0.00000 0.00000 0.00000 12 4 C 1S 0.00000 0.00000 0.00003 0.00003 0.00008 13 2S 0.00000 0.00003 -0.00240 -0.00187 -0.00629 14 2PX 0.00000 0.00002 -0.00221 -0.00041 -0.00116 15 2PY 0.00000 0.00008 -0.00596 -0.00351 -0.00682 16 2PZ 0.09670 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00003 0.00003 0.00008 18 2S 0.00000 0.00003 -0.00240 -0.00187 -0.00629 19 2PX 0.00000 0.00002 -0.00221 -0.00041 -0.00116 20 2PY 0.00000 0.00008 -0.00596 -0.00351 -0.00682 21 2PZ 0.09670 0.00000 0.00000 0.00000 0.00000 22 6 C 1S 0.00000 0.00000 -0.00253 -0.00552 -0.00186 23 2S 0.00000 -0.00253 0.03515 0.08508 0.03014 24 2PX 0.00000 -0.00555 0.08775 0.06757 0.04751 25 2PY 0.00000 -0.00183 0.02747 0.05007 -0.00989 26 2PZ -0.00172 0.00000 0.00000 0.00000 0.00000 27 7 C 1S 0.00000 0.00000 -0.00253 -0.00552 -0.00186 28 2S 0.00000 -0.00253 0.03515 0.08508 0.03014 29 2PX 0.00000 -0.00555 0.08775 0.06757 0.04751 30 2PY 0.00000 -0.00183 0.02747 0.05007 -0.00989 31 2PZ -0.00172 0.00000 0.00000 0.00000 0.00000 32 8 H 1S 0.00000 0.00000 0.00047 0.00058 0.00045 33 9 H 1S 0.00000 0.00000 0.00047 0.00058 0.00045 34 10 H 1S 0.00000 0.00015 -0.00995 -0.01621 0.00000 35 11 H 1S 0.00000 0.00015 -0.00995 -0.01621 0.00000 36 12 H 1S 0.00000 -0.00686 0.14179 0.00000 0.26022 11 12 13 14 15 11 2PZ 0.81306 12 4 C 1S 0.00000 2.07037 13 2S 0.00000 -0.05157 0.78486 14 2PX 0.00000 0.00000 0.00000 0.61938 15 2PY 0.00000 0.00000 0.00000 0.00000 0.61179 16 2PZ -0.00172 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00003 0.00011 0.00000 18 2S 0.00000 0.00003 -0.00240 -0.00817 0.00000 19 2PX 0.00000 0.00011 -0.00817 -0.01236 0.00000 20 2PY 0.00000 0.00000 0.00000 0.00000 0.00046 21 2PZ -0.00172 0.00000 0.00000 0.00000 0.00000 22 6 C 1S 0.00000 0.00000 0.00001 0.00001 0.00000 23 2S 0.00000 0.00001 -0.00155 -0.00155 -0.00052 24 2PX 0.00000 0.00001 -0.00155 -0.00073 -0.00140 25 2PY 0.00000 0.00000 -0.00052 -0.00140 0.00027 26 2PZ 0.09670 0.00000 0.00000 0.00000 0.00000 27 7 C 1S 0.00000 0.00000 -0.00253 0.00000 -0.00738 28 2S 0.00000 -0.00253 0.03515 0.00000 0.11522 29 2PX 0.00000 0.00000 0.00000 0.00017 0.00000 30 2PY 0.00000 -0.00738 0.11522 0.00000 0.15510 31 2PZ 0.09670 0.00000 0.00000 0.00000 0.00000 32 8 H 1S 0.00000 -0.00686 0.14179 0.19517 0.06506 33 9 H 1S 0.00000 0.00000 0.00047 0.00094 0.00008 34 10 H 1S 0.00000 0.00000 0.00002 0.00001 0.00000 35 11 H 1S 0.00000 0.00015 -0.00995 -0.00358 -0.01264 36 12 H 1S 0.00000 0.00000 0.00047 0.00002 0.00101 16 17 18 19 20 16 2PZ 0.81306 17 5 C 1S 0.00000 2.07037 18 2S 0.00000 -0.05157 0.78486 19 2PX 0.00000 0.00000 0.00000 0.61938 20 2PY 0.00000 0.00000 0.00000 0.00000 0.61179 21 2PZ -0.00172 0.00000 0.00000 0.00000 0.00000 22 6 C 1S 0.00000 0.00000 -0.00253 0.00000 -0.00738 23 2S 0.00000 -0.00253 0.03515 0.00000 0.11522 24 2PX 0.00000 0.00000 0.00000 0.00017 0.00000 25 2PY 0.00000 -0.00738 0.11522 0.00000 0.15510 26 2PZ -0.00301 0.00000 0.00000 0.00000 0.00000 27 7 C 1S 0.00000 0.00000 0.00001 0.00001 0.00000 28 2S 0.00000 0.00001 -0.00155 -0.00155 -0.00052 29 2PX 0.00000 0.00001 -0.00155 -0.00073 -0.00140 30 2PY 0.00000 0.00000 -0.00052 -0.00140 0.00027 31 2PZ 0.09670 0.00000 0.00000 0.00000 0.00000 32 8 H 1S 0.00000 0.00000 0.00047 0.00094 0.00008 33 9 H 1S 0.00000 -0.00686 0.14179 0.19517 0.06506 34 10 H 1S 0.00000 0.00015 -0.00995 -0.00358 -0.01264 35 11 H 1S 0.00000 0.00000 0.00002 0.00001 0.00000 36 12 H 1S 0.00000 0.00000 0.00047 0.00002 0.00101 21 22 23 24 25 21 2PZ 0.81306 22 6 C 1S 0.00000 2.07037 23 2S 0.00000 -0.05157 0.78486 24 2PX 0.00000 0.00000 0.00000 0.61938 25 2PY 0.00000 0.00000 0.00000 0.00000 0.61179 26 2PZ 0.09670 0.00000 0.00000 0.00000 0.00000 27 7 C 1S 0.00000 0.00000 0.00003 0.00011 0.00000 28 2S 0.00000 0.00003 -0.00240 -0.00817 0.00000 29 2PX 0.00000 0.00011 -0.00817 -0.01236 0.00000 30 2PY 0.00000 0.00000 0.00000 0.00000 0.00046 31 2PZ -0.00301 0.00000 0.00000 0.00000 0.00000 32 8 H 1S 0.00000 0.00000 0.00002 0.00001 0.00000 33 9 H 1S 0.00000 0.00015 -0.00995 -0.00358 -0.01264 34 10 H 1S 0.00000 -0.00686 0.14179 0.19517 0.06506 35 11 H 1S 0.00000 0.00000 0.00047 0.00094 0.00008 36 12 H 1S 0.00000 0.00015 -0.00995 -0.00453 -0.01168 26 27 28 29 30 26 2PZ 0.81306 27 7 C 1S 0.00000 2.07037 28 2S 0.00000 -0.05157 0.78486 29 2PX 0.00000 0.00000 0.00000 0.61938 30 2PY 0.00000 0.00000 0.00000 0.00000 0.61179 31 2PZ -0.00172 0.00000 0.00000 0.00000 0.00000 32 8 H 1S 0.00000 0.00015 -0.00995 -0.00358 -0.01264 33 9 H 1S 0.00000 0.00000 0.00002 0.00001 0.00000 34 10 H 1S 0.00000 0.00000 0.00047 0.00094 0.00008 35 11 H 1S 0.00000 -0.00686 0.14179 0.19517 0.06506 36 12 H 1S 0.00000 0.00015 -0.00995 -0.00453 -0.01168 31 32 33 34 35 31 2PZ 0.81306 32 8 H 1S 0.00000 0.59990 33 9 H 1S 0.00000 -0.00003 0.59990 34 10 H 1S 0.00000 0.00000 -0.00394 0.59990 35 11 H 1S 0.00000 -0.00394 0.00000 -0.00003 0.59990 36 12 H 1S 0.00000 -0.00003 -0.00003 -0.00394 -0.00394 36 36 12 H 1S 0.59990 Gross orbital populations: 1 1 1 H 1S 0.93810 2 2 C 1S 1.99273 3 2S 1.12714 4 2PX 0.95898 5 2PY 0.98306 6 2PZ 1.00000 7 3 C 1S 1.99273 8 2S 1.12714 9 2PX 0.95898 10 2PY 0.98306 11 2PZ 1.00000 12 4 C 1S 1.99273 13 2S 1.12714 14 2PX 0.97704 15 2PY 0.96500 16 2PZ 1.00000 17 5 C 1S 1.99273 18 2S 1.12714 19 2PX 0.97704 20 2PY 0.96500 21 2PZ 1.00000 22 6 C 1S 1.99273 23 2S 1.12714 24 2PX 0.97704 25 2PY 0.96500 26 2PZ 1.00000 27 7 C 1S 1.99273 28 2S 1.12714 29 2PX 0.97704 30 2PY 0.96500 31 2PZ 1.00000 32 8 H 1S 0.93810 33 9 H 1S 0.93810 34 10 H 1S 0.93810 35 11 H 1S 0.93810 36 12 H 1S 0.93810 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.599896 0.395156 0.000033 -0.026012 -0.026012 0.001494 2 C 0.395156 4.796329 -0.011892 0.497725 0.497725 -0.032070 3 C 0.000033 -0.011892 4.796329 -0.032070 -0.032070 0.497725 4 C -0.026012 0.497725 -0.032070 4.796330 -0.032070 -0.011892 5 C -0.026012 0.497725 -0.032070 -0.032070 4.796330 0.497725 6 C 0.001494 -0.032070 0.497725 -0.011892 0.497725 4.796330 7 C 0.001494 -0.032070 0.497725 0.497725 -0.011892 -0.032070 8 H -0.003941 -0.026012 0.001494 0.395156 0.001494 0.000033 9 H -0.003941 -0.026012 0.001494 0.001494 0.395156 -0.026012 10 H -0.000035 0.001494 -0.026012 0.000033 -0.026012 0.395156 11 H -0.000035 0.001494 -0.026012 -0.026012 0.000033 0.001494 12 H 0.000002 0.000033 0.395156 0.001494 0.001494 -0.026012 7 8 9 10 11 12 1 H 0.001494 -0.003941 -0.003941 -0.000035 -0.000035 0.000002 2 C -0.032070 -0.026012 -0.026012 0.001494 0.001494 0.000033 3 C 0.497725 0.001494 0.001494 -0.026012 -0.026012 0.395156 4 C 0.497725 0.395156 0.001494 0.000033 -0.026012 0.001494 5 C -0.011892 0.001494 0.395156 -0.026012 0.000033 0.001494 6 C -0.032070 0.000033 -0.026012 0.395156 0.001494 -0.026012 7 C 4.796330 -0.026012 0.000033 0.001494 0.395156 -0.026012 8 H -0.026012 0.599896 -0.000035 0.000002 -0.003941 -0.000035 9 H 0.000033 -0.000035 0.599896 -0.003941 0.000002 -0.000035 10 H 0.001494 0.000002 -0.003941 0.599896 -0.000035 -0.003941 11 H 0.395156 -0.003941 0.000002 -0.000035 0.599896 -0.003941 12 H -0.026012 -0.000035 -0.000035 -0.003941 -0.003941 0.599896 Mulliken atomic charges: 1 1 H 0.061900 2 C -0.061900 3 C -0.061900 4 C -0.061900 5 C -0.061900 6 C -0.061900 7 C -0.061900 8 H 0.061900 9 H 0.061900 10 H 0.061900 11 H 0.061900 12 H 0.061900 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 446.7032 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= -31.3760 YY= -31.3760 ZZ= -34.9231 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1824 YY= 1.1824 ZZ= -2.3647 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= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -256.0310 YYYY= -256.0311 ZZZZ= -28.2283 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -85.3437 XXZZ= -52.7167 YYZZ= -52.7167 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.055777320948D+02 E-N=-1.884325769709D+03 KE= 4.526531607497D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O 0.00000 15.66428 2 O 0.00000 15.64722 3 O 0.00000 15.64722 4 O 0.00000 15.62413 5 O 0.00000 15.62413 6 O 0.00000 15.61153 7 O 0.00000 1.38562 8 O 0.00000 1.52491 9 O 0.00000 1.52491 10 O 0.00000 1.35421 11 O 0.00000 1.35421 12 O 0.00000 0.85356 13 O 0.00000 1.24483 14 O 0.00000 1.32033 15 O 0.00000 1.14693 16 O 0.00000 1.14693 17 O 0.00000 1.33535 18 O 0.00000 1.33535 19 O 0.00000 1.59693 20 O 0.00000 1.59693 21 O 0.00000 1.59693 22 V 0.00000 1.59693 23 V 0.00000 1.59693 24 V 0.00000 1.59693 25 V 0.00000 1.99723 26 V 0.00000 2.12701 27 V 0.00000 2.12701 28 V 0.00000 3.09120 29 V 0.00000 3.20939 30 V 0.00000 3.20938 31 V 0.00000 2.82244 32 V 0.00000 2.82244 33 V 0.00000 3.21341 34 V 0.00000 3.21341 35 V 0.00000 3.41800 36 V 0.00000 3.67992 Total kinetic energy from orbitals= 2.282728912538D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Apr 1 10:40:43 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l9999.exe) Test job not archived. 1\1\GINC-CX1-3-1-9\SP\CASSCF\STO-3G\C6H6\ALASORO\01-Apr-2009\0\\#p CAS (6,6)/STO-3G Guess=read Pop=Full Nosymm IOp(5/42=1)\\S0 Benzene D6h ge ometry\\0,1\H,0,0.,2.463711,0.\C,0,0.,1.37775,0.\C,0,0.,-1.37775,0.\C, 0,1.193166,0.688875,0.\C,0,-1.193166,0.688875,0.\C,0,-1.193166,-0.6888 75,0.\C,0,1.193166,-0.688875,0.\H,0,2.133636,1.231855,0.\H,0,-2.133636 ,1.231855,0.\H,0,-2.133636,-1.231855,0.\H,0,2.133636,-1.231855,0.\H,0, 0.,-2.463711,0.\\Version=EM64L-G03RevE.01\HF=-227.9923813\RMSD=0.000e+ 00\Thermal=0.\Dipole=0.,0.,0.\PG=D06H [3C2'(H1C1.C1H1)]\\@ THE DIFFERENCE BETWEEN A NOOSE AND A HALO IS ONLY 12 INCHES. Job cpu time: 0 days 0 hours 0 minutes 15.5 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Wed Apr 1 10:40:45 2009.