Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Initial command: /apps/gaussian/g03_e01/g03/l1.exe /tmp/pbs.2446717.cx1/Gau-30391.inp -scrdir=/tmp/pbs.2446717.cx1/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 30392. 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_s1_FC %mem=1200mb ---------------------------------------------------------------- #p CAS(6,6,nroot=2)/6-31G* Guess=read geom=check Pop=Full Nosymm ---------------------------------------------------------------- 1/29=2,38=1/1; 2/15=1,40=1/2; 3/5=1,6=6,7=1,16=1,25=1,32=1/1,2,3; 4/5=1,7=6,17=6,18=6/1,5; 5/5=2,17=1000000,28=2,32=1,38=6/10; 6/7=3,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Wed Apr 1 11:24:56 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l101.exe) ----------- S1 FC point ----------- Redundant internal coordinates taken from checkpoint file: /work/alasoro/benzene/benz_cas_s1_FC.chk Charge = 0 Multiplicity = 1 H,0,0.0000006878,2.4718527776,-0.0000009873 C,0,-0.0000000045,1.3963676926,0.0000002004 C,0,-0.0000001398,-1.3963677098,0.0000006835 C,0,1.2092897161,0.6981835928,-0.0000000034 C,0,-1.2092898209,0.6981839151,0.0000003806 C,0,-1.2092898219,-0.6981836542,-0.0000001721 C,0,1.2092898054,-0.6981839654,0.0000008895 H,0,2.1406869807,1.2359265055,-0.000000044 H,0,-2.1406876394,1.2359258281,0.000000325 H,0,-2.1406873056,-1.2359260724,-0.0000000498 H,0,2.1406874483,-1.2359261095,-0.0000000633 H,0,0.0000000938,-2.4718528004,-0.000001159 Recover connectivity data from disk. 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= -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 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= -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 Leave Link 101 at Wed Apr 1 11:24:58 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000001 2.471853 -0.000001 2 6 0 0.000000 1.396368 0.000000 3 6 0 0.000000 -1.396368 0.000001 4 6 0 1.209290 0.698184 0.000000 5 6 0 -1.209290 0.698184 0.000000 6 6 0 -1.209290 -0.698184 0.000000 7 6 0 1.209290 -0.698184 0.000001 8 1 0 2.140687 1.235927 0.000000 9 1 0 -2.140688 1.235926 0.000000 10 1 0 -2.140687 -1.235926 0.000000 11 1 0 2.140687 -1.235926 0.000000 12 1 0 0.000000 -2.471853 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075485 0.000000 3 C 3.868220 2.792735 0.000000 4 C 2.146691 1.396368 2.418580 0.000000 5 C 2.146692 1.396368 2.418580 2.418580 0.000000 6 C 3.392862 2.418580 1.396368 2.792735 1.396368 7 C 3.392862 2.418580 1.396368 1.396368 2.792735 8 H 2.471852 2.146691 3.392862 1.075485 3.392862 9 H 2.471854 2.146692 3.392862 3.392862 1.075485 10 H 4.281375 3.392862 2.146691 3.868220 2.146691 11 H 4.281374 3.392862 2.146692 2.146691 3.868220 12 H 4.943706 3.868220 1.075485 3.392862 3.392862 6 7 8 9 10 6 C 0.000000 7 C 2.418580 0.000000 8 H 3.868220 2.146691 0.000000 9 H 2.146691 3.868220 4.281375 0.000000 10 H 1.075485 3.392862 4.943705 2.471852 0.000000 11 H 3.392862 1.075485 2.471853 4.943706 4.281375 12 H 2.146691 2.146691 4.281375 4.281374 2.471853 11 12 11 H 0.000000 12 H 2.471853 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 Rotational constants (GHZ): 5.6996823 5.6996815 2.8498409 Leave Link 202 at Wed Apr 1 11:24:59 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.5447864181 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 11:25:00 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 5.167D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Wed Apr 1 11:25:02 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 1 11:25:04 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_s1_FC.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed Apr 1 11:25:05 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 11:25:08 2009, MaxMem= 157286400 cpu: 1.5 (Enter /apps/gaussian/g03_e01/g03/l510.exe) Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-05 Memory needed for Incore Integrals: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 Integral file not found: evaluate integrals 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. Defining IBUGAM 2ND ORD PT ENERGY CV 0.000000 CU -0.000278 UV -0.008367 TOTAL -230.590313 ITN= 1 MaxIt= 64 E= -230.5816672347 DE=-2.31D+02 Acc= 1.00D-05 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5922289607 DE=-1.06D-02 Acc= 1.00D-05 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5929355628 DE=-7.07D-04 Acc= 1.00D-05 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5930137438 DE=-7.82D-05 Acc= 1.00D-05 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5930250120 DE=-1.13D-05 Acc= 1.00D-05 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5930268255 DE=-1.81D-06 Acc= 1.00D-05 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7725438506 ( 135) 0.9372203 ( 113) 0.1721634 ( 110)-0.1519786 ( 101)-0.1519786 ( 116)-0.1122388 ( 103)-0.1122388 ( 107) 0.0659741 ( 29)-0.0405278 ( 3)-0.0405278 ( 98)-0.0385123 ( 40)-0.0358678 ( 158)-0.0358678 ( 69) 0.0353302 ( 162)-0.0342904 ( 175)-0.0342904 ( 70) 0.0281670 ( 78) 0.0281670 ( 100) 0.0267217 ( 105) 0.0267217 ( 71)-0.0155083 ( 67) 0.0141379 ( 60) 0.0141379 ( 131) 0.0114103 ( 58) 0.0112325 ( 166)-0.0093165 ( 130) 0.0093164 ( 50)-0.0091713 ( 10)-0.0091713 ( 154) 0.0090701 ( 11) 0.0090055 ( 1) 0.0090055 ( 28)-0.0077881 ( 146) 0.0076756 ( 171) 0.0076756 ( 128)-0.0065877 ( 47) 0.0064851 ( 96)-0.0064135 ( 152)-0.0064135 ( 27) 0.0063590 ( 87)-0.0063589 ( 132) 0.0062173 ( 53) 0.0055948 ( 121)-0.0050764 ( 167)-0.0050764 ( 31)-0.0049589 ( 7)-0.0045682 ( 44) 0.0045682 ( 24) 0.0044964 ( 21) 0.0044474 ( 153)-0.0043108 ( ( 2) EIGENVALUE -230.5930271290 ( 93) 0.6261717 ( 149) 0.6261717 ( 36) 0.1848140 ( 163) 0.1427794 ( 102)-0.1306832 ( 39)-0.1306832 ( 165)-0.1165789 ( 115) 0.1165789 ( 74)-0.1101823 ( 147) 0.0989967 ( 15) 0.0899634 ( 62)-0.0899634 ( 160)-0.0824337 ( 6)-0.0814393 ( 8) 0.0814393 ( 172)-0.0808305 ( 139)-0.0808305 ( 170) 0.0684720 ( 168)-0.0684720 ( 66) 0.0636137 ( 143) 0.0571558 ( 123) 0.0387305 ( 52) 0.0387305 ( 55) 0.0387305 ( 119) 0.0387305 ( 142)-0.0251305 ( 17)-0.0245278 ( 65)-0.0200268 ( 16) 0.0200268 ( 77) 0.0177699 ( 138) 0.0177699 ( 41)-0.0170064 ( 122)-0.0165061 ( 57) 0.0165061 ( 114) 0.0149823 ( 13) 0.0141611 ( 32) 0.0138857 ( 5) 0.0138857 ( 56) 0.0133268 ( 126) 0.0133268 ( 51)-0.0131378 ( 117)-0.0131378 ( 59) 0.0127871 ( 129)-0.0127871 ( 111) 0.0122330 ( 159)-0.0122330 ( 30)-0.0098187 ( 84) 0.0093405 ( 22) 0.0093405 ( 108)-0.0086500 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.570880D+00 2 0.369388D-13 0.144336D+01 3 -0.285902D-06 -0.171998D-09 0.570880D+00 4 0.161284D-09 -0.243313D-06 0.138824D-10 0.144336D+01 5 0.432329D-11 0.272825D-09 -0.175359D-10 0.138504D-09 0.113261D+00 6 -0.247184D-09 0.293520D-11 -0.115124D-09 -0.166635D-10 -0.411272D-11 6 6 0.185826D+01 MCSCF converged. Leave Link 510 at Wed Apr 1 11:25:23 2009, MaxMem= 157286400 cpu: 13.7 (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 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 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 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 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 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 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 0.00010 0.00007 -0.00004 0.00015 -0.00005 2 2S -0.00083 -0.00064 0.00027 0.00024 0.00045 3 2 C 1S -0.40623 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0.00166 0.00014 99 11 H 1S 0.02393 0.00000 0.03615 0.05705 0.01902 100 2S 0.01219 0.00000 0.01942 0.04389 0.01463 101 12 H 1S -0.00043 0.00000 -0.00106 0.00067 -0.00563 102 2S -0.00481 0.00000 -0.00297 -0.00125 -0.01115 86 87 88 89 90 86 3PZ 0.26135 87 4XX 0.00000 0.00226 88 4YY 0.00000 -0.00033 0.00152 89 4ZZ 0.00000 -0.00016 -0.00011 0.00046 90 4XY 0.00000 0.00000 0.00000 0.00000 0.00225 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00008 94 2S 0.00000 0.00020 -0.00034 0.00003 0.00028 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00582 -0.00030 -0.00055 0.00433 100 2S 0.00000 0.00392 -0.00099 -0.00050 0.00072 101 12 H 1S 0.00000 -0.00004 0.00007 0.00000 0.00004 102 2S 0.00000 -0.00058 0.00068 0.00003 0.00003 91 92 93 94 95 91 4XZ 0.00046 92 4YZ 0.00000 0.00074 93 8 H 1S 0.00000 0.00000 0.20851 94 2S 0.00000 0.00000 0.08686 0.09345 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.20851 96 2S 0.00000 0.00000 0.00000 -0.00010 0.08686 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 98 2S 0.00000 0.00000 0.00000 0.00001 -0.00035 99 11 H 1S 0.00000 0.00000 -0.00001 -0.00035 0.00000 100 2S 0.00000 0.00000 -0.00035 -0.00113 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 -0.00010 0.00000 96 97 98 99 100 96 2S 0.09345 97 10 H 1S -0.00035 0.20851 98 2S -0.00113 0.08686 0.09345 99 11 H 1S 0.00000 0.00000 0.00000 0.20851 100 2S 0.00001 0.00000 -0.00010 0.08686 0.09345 101 12 H 1S 0.00000 -0.00001 -0.00035 -0.00001 -0.00035 102 2S -0.00010 -0.00035 -0.00113 -0.00035 -0.00113 101 102 101 12 H 1S 0.20851 102 2S 0.08686 0.09345 Gross orbital populations: 1 1 1 H 1S 0.52767 2 2S 0.27504 3 2 C 1S 1.99652 4 2S 0.66658 5 2PX 0.74253 6 2PY 0.72678 7 2PZ 0.55196 8 3S 0.49356 9 3PX 0.17059 10 3PY 0.34930 11 3PZ 0.43811 12 4XX 0.02123 13 4YY 0.03419 14 4ZZ -0.01803 15 4XY 0.01404 16 4XZ 0.00752 17 4YZ 0.00242 18 3 C 1S 1.99652 19 2S 0.66658 20 2PX 0.74253 21 2PY 0.72678 22 2PZ 0.55196 23 3S 0.49356 24 3PX 0.17059 25 3PY 0.34930 26 3PZ 0.43811 27 4XX 0.02123 28 4YY 0.03419 29 4ZZ -0.01803 30 4XY 0.01404 31 4XZ 0.00752 32 4YZ 0.00242 33 4 C 1S 1.99652 34 2S 0.66658 35 2PX 0.73072 36 2PY 0.73859 37 2PZ 0.55196 38 3S 0.49356 39 3PX 0.30462 40 3PY 0.21527 41 3PZ 0.43811 42 4XX 0.02968 43 4YY 0.02320 44 4ZZ -0.01803 45 4XY 0.01658 46 4XZ 0.00369 47 4YZ 0.00624 48 5 C 1S 1.99652 49 2S 0.66658 50 2PX 0.73072 51 2PY 0.73859 52 2PZ 0.55196 53 3S 0.49356 54 3PX 0.30462 55 3PY 0.21527 56 3PZ 0.43811 57 4XX 0.02968 58 4YY 0.02320 59 4ZZ -0.01803 60 4XY 0.01658 61 4XZ 0.00369 62 4YZ 0.00624 63 6 C 1S 1.99652 64 2S 0.66658 65 2PX 0.73072 66 2PY 0.73859 67 2PZ 0.55196 68 3S 0.49356 69 3PX 0.30462 70 3PY 0.21527 71 3PZ 0.43811 72 4XX 0.02968 73 4YY 0.02320 74 4ZZ -0.01803 75 4XY 0.01658 76 4XZ 0.00369 77 4YZ 0.00624 78 7 C 1S 1.99652 79 2S 0.66658 80 2PX 0.73072 81 2PY 0.73859 82 2PZ 0.55196 83 3S 0.49356 84 3PX 0.30462 85 3PY 0.21527 86 3PZ 0.43811 87 4XX 0.02968 88 4YY 0.02320 89 4ZZ -0.01803 90 4XY 0.01658 91 4XZ 0.00369 92 4YZ 0.00624 93 8 H 1S 0.52767 94 2S 0.27504 95 9 H 1S 0.52767 96 2S 0.27504 97 10 H 1S 0.52767 98 2S 0.27504 99 11 H 1S 0.52767 100 2S 0.27504 101 12 H 1S 0.52767 102 2S 0.27504 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.475673 0.387747 0.000104 -0.031133 -0.031133 0.002667 2 C 0.387747 5.104910 -0.009967 0.441879 0.441879 -0.056168 3 C 0.000104 -0.009967 5.104910 -0.056168 -0.056168 0.441879 4 C -0.031133 0.441879 -0.056168 5.104910 -0.056168 -0.009967 5 C -0.031133 0.441879 -0.056168 -0.056168 5.104910 0.441879 6 C 0.002667 -0.056168 0.441879 -0.009967 0.441879 5.104910 7 C 0.002667 -0.056168 0.441879 0.441879 -0.009967 -0.056168 8 H -0.001835 -0.031133 0.002667 0.387747 0.002667 0.000104 9 H -0.001835 -0.031133 0.002667 0.002667 0.387747 -0.031133 10 H -0.000106 0.002667 -0.031133 0.000104 -0.031133 0.387747 11 H -0.000106 0.002667 -0.031133 -0.031133 0.000104 0.002667 12 H 0.000009 0.000104 0.387747 0.002667 0.002667 -0.031133 7 8 9 10 11 12 1 H 0.002667 -0.001835 -0.001835 -0.000106 -0.000106 0.000009 2 C -0.056168 -0.031133 -0.031133 0.002667 0.002667 0.000104 3 C 0.441879 0.002667 0.002667 -0.031133 -0.031133 0.387747 4 C 0.441879 0.387747 0.002667 0.000104 -0.031133 0.002667 5 C -0.009967 0.002667 0.387747 -0.031133 0.000104 0.002667 6 C -0.056168 0.000104 -0.031133 0.387747 0.002667 -0.031133 7 C 5.104910 -0.031133 0.000104 0.002667 0.387747 -0.031133 8 H -0.031133 0.475673 -0.000106 0.000009 -0.001835 -0.000106 9 H 0.000104 -0.000106 0.475673 -0.001835 0.000009 -0.000106 10 H 0.002667 0.000009 -0.001835 0.475673 -0.000106 -0.001835 11 H 0.387747 -0.001835 0.000009 -0.000106 0.475673 -0.001835 12 H -0.031133 -0.000106 -0.000106 -0.001835 -0.001835 0.475673 Mulliken atomic charges: 1 1 H 0.197284 2 C -0.197284 3 C -0.197284 4 C -0.197284 5 C -0.197284 6 C -0.197284 7 C -0.197284 8 H 0.197284 9 H 0.197284 10 H 0.197284 11 H 0.197284 12 H 0.197284 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): = 458.6344 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= -32.3215 YY= -32.3215 ZZ= -38.9911 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2232 YY= 2.2232 ZZ= -4.4464 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= -270.1634 YYYY= -270.1635 ZZZZ= -40.9605 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -90.0545 XXZZ= -61.6420 YYZZ= -61.6420 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.035447864181D+02 E-N=-1.889168498469D+03 KE= 4.619579066085D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O 0.00000 15.98473 2 O 0.00000 16.00720 3 O 0.00000 15.99194 4 O 0.00000 16.01750 5 O 0.00000 16.00720 6 O 0.00000 15.99194 7 O 0.00000 1.44815 8 O 0.00000 1.56165 9 O 0.00000 1.56165 10 O 0.00000 1.42887 11 O 0.00000 1.42887 12 O 0.00000 0.92101 13 O 0.00000 1.25852 14 O 0.00000 1.43751 15 O 0.00000 1.18235 16 O 0.00000 1.18235 17 O 0.00000 1.37503 18 O 0.00000 1.37503 19 O 0.00000 1.41580 20 O 0.00000 1.08915 21 O 0.00000 1.41580 22 V 0.00000 1.08915 23 V 0.00000 1.98656 24 V 0.00000 0.89890 25 V 0.00000 0.81147 26 V 0.00000 0.82038 27 V 0.00000 0.82038 28 V 0.00000 1.01003 29 V 0.00000 1.01003 30 V 0.00000 1.29103 31 V 0.00000 1.62046 32 V 0.00000 1.82257 33 V 0.00000 2.84161 34 V 0.00000 1.46062 35 V 0.00000 2.52667 36 V 0.00000 1.54057 37 V 0.00000 2.86420 38 V 0.00000 2.86420 39 V 0.00000 2.58293 40 V 0.00000 1.50700 41 V 0.00000 2.96619 42 V 0.00000 2.02505 43 V 0.00000 1.82257 44 V 0.00000 3.27906 45 V 0.00000 2.12545 46 V 0.00000 2.11559 47 V 0.00000 1.29103 48 V 0.00000 2.72834 49 V 0.00000 2.05821 50 V 0.00000 2.73234 51 V 0.00000 2.53836 52 V 0.00000 2.54949 53 V 0.00000 2.05821 54 V 0.00000 2.35177 55 V 0.00000 3.06061 56 V 0.00000 2.53836 57 V 0.00000 2.12545 58 V 0.00000 2.54949 59 V 0.00000 2.73234 60 V 0.00000 1.33316 61 V 0.00000 1.89178 62 V 0.00000 2.11559 63 V 0.00000 2.35176 64 V 0.00000 2.52667 65 V 0.00000 0.90828 66 V 0.00000 1.33316 67 V 0.00000 2.93115 68 V 0.00000 10.14767 69 V 0.00000 3.50252 70 V 0.00000 3.67092 71 V 0.00000 3.58952 72 V 0.00000 3.34091 73 V 0.00000 5.21380 74 V 0.00000 3.53387 75 V 0.00000 10.18625 76 V 0.00000 10.20613 77 V 0.00000 2.67114 78 V 0.00000 2.69465 79 V 0.00000 10.43158 80 V 0.00000 4.10393 81 V 0.00000 4.47357 82 V 0.00000 4.59546 83 V 0.00000 3.50252 84 V 0.00000 3.67092 85 V 0.00000 3.56127 86 V 0.00000 4.10393 87 V 0.00000 10.20613 88 V 0.00000 4.22969 89 V 0.00000 3.58952 90 V 0.00000 2.53156 91 V 0.00000 10.14767 92 V 0.00000 4.99294 93 V 0.00000 4.47357 94 V 0.00000 4.59546 95 V 0.00000 3.56127 96 V 0.00000 3.25367 97 V 0.00000 2.67114 98 V 0.00000 2.39638 99 V 0.00000 3.92577 100 V 0.00000 3.16980 101 V 0.00000 2.69465 102 V 0.00000 3.34091 Total kinetic energy from orbitals= 2.321644991681D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Apr 1 11:25:25 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l9999.exe) 1\1\GINC-CX1-3-2-2\SP\CASSCF\6-31G(d)\C6H6\ALASORO\01-Apr-2009\0\\#p C AS(6,6,nroot=2)/6-31G* Guess=read geom=check Pop=Full Nosymm\\S1 FC po int\\0,1\H,0,0.0000006878,2.4718527776,-0.0000009873\C,0,-0.0000000045 ,1.3963676926,0.0000002004\C,0,-0.0000001398,-1.3963677098,0.000000683 5\C,0,1.2092897161,0.6981835928,-0.0000000034\C,0,-1.2092898209,0.6981 839151,0.0000003806\C,0,-1.2092898219,-0.6981836542,-0.0000001721\C,0, 1.2092898054,-0.6981839654,0.0000008895\H,0,2.1406869807,1.2359265055, -0.000000044\H,0,-2.1406876394,1.2359258281,0.000000325\H,0,-2.1406873 056,-1.2359260724,-0.0000000498\H,0,2.1406874483,-1.2359261095,-0.0000 000633\H,0,0.0000000938,-2.4718528004,-0.000001159\\Version=EM64L-G03R evE.01\HF=-230.5930271\RMSD=0.000e+00\Thermal=0.\Dipole=0.,0.,-0.00000 1\PG=C01 [X(C6H6)]\\@ DIATOMIC MOLECULES ARE PECULIAR BECAUSE THEY ONLY HAVE TWO ENDS, AND THESE ENDS ARE VERY CLOSE TOGETHER. KLAUS RUEDENBERG, REV.MOD.PHYS. PG 176, 32, (1960) Job cpu time: 0 days 0 hours 0 minutes 28.8 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 03 at Wed Apr 1 11:25:26 2009.