Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Initial command: /apps/gaussian/g03_e01/g03/l1.exe /tmp/pbs.2447588.cx1/Gau-6117.inp -scrdir=/tmp/pbs.2447588.cx1/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 6118. 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_s0s1_431g %mem=1200mb ---------------------------------------------------------------------- #p CAS(6,6,nroot=2,stateaverage)/4-31G Guess=read Geom=check Pop=Full Nosymm scfcon=7 ---------------------------------------------------------------------- 1/29=2,38=1/1; 2/15=1,40=1/2; 3/5=1,16=1,25=1,32=1/1,2,3; 4/5=1,7=6,17=6,18=6/1,5; 5/5=2,6=7,17=11000000,28=2,38=6/10; 6/7=3,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Wed Apr 1 17:06:09 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l101.exe) ---------------------------------- S0/S1 Benzene Conical Intersection ---------------------------------- Redundant internal coordinates taken from checkpoint file: /work/alasoro/benzene/benz_cas_s0s1_431g.chk Charge = 0 Multiplicity = 1 H,0,0.284161207,2.0464267139,-0.9544523784 C,0,0.1413434387,1.1751288137,-0.322596577 C,0,-0.0592151006,-1.3808761879,0.0267448894 C,0,1.2104977505,0.7587010648,0.6038806527 C,0,-1.2288993057,0.6402274112,-0.1452167822 C,0,-1.3027495179,-0.7356669643,0.1335090001 C,0,1.1016416854,-0.4843888149,-0.181427237 H,0,2.1496067185,1.3025351081,0.6115287033 H,0,-2.0929413556,1.2618527396,-0.3403029713 H,0,-2.2330276509,-1.2599521641,0.2994904787 H,0,1.9710378535,-0.8686453344,-0.706091808 H,0,0.0585442771,-2.4553423857,-0.0250659703 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 17:06:11 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 0.284161 2.046427 -0.954452 2 6 0 0.141343 1.175129 -0.322597 3 6 0 -0.059215 -1.380876 0.026745 4 6 0 1.210498 0.758701 0.603881 5 6 0 -1.228899 0.640227 -0.145217 6 6 0 -1.302750 -0.735667 0.133509 7 6 0 1.101642 -0.484389 -0.181427 8 1 0 2.149607 1.302535 0.611529 9 1 0 -2.092941 1.261853 -0.340303 10 1 0 -2.233028 -1.259952 0.299490 11 1 0 1.971038 -0.868645 -0.706092 12 1 0 0.058544 -2.455342 -0.025066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.085725 0.000000 3 C 3.581489 2.587552 0.000000 4 C 2.223677 1.474742 2.554026 0.000000 5 C 2.218470 1.481603 2.341493 2.554573 0.000000 6 C 3.382601 2.438150 1.405016 2.961553 1.405783 7 C 2.769633 1.922524 1.481423 1.474392 2.587952 8 H 2.546676 2.218545 3.524424 1.085237 3.524999 9 H 2.577470 2.236037 3.354815 3.472370 1.082148 10 H 4.340594 3.457492 2.194191 4.003184 2.194703 11 H 3.377111 2.769813 2.218413 2.223220 3.582021 12 H 4.602237 3.643584 1.082141 3.471692 3.354773 6 7 8 9 10 6 C 0.000000 7 C 2.437914 0.000000 8 H 4.037516 2.218131 0.000000 9 H 2.199770 3.644168 4.348201 0.000000 10 H 1.080667 3.457282 5.086373 2.605467 0.000000 11 H 3.382351 1.085714 2.545984 4.603124 4.340332 12 H 2.198988 2.235433 4.347348 4.306484 2.604918 11 12 11 H 0.000000 12 H 2.576633 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): 6.4655378 4.8650351 3.0436424 Leave Link 202 at Wed Apr 1 17:06:12 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: 4-31G (6D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 66 basis functions, 144 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 202.1528949580 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 17:06:13 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 3.836D-03 NBasis= 66 RedAO= F NBF= 66 NBsUse= 66 1.00D-04 NBFU= 66 Leave Link 302 at Wed Apr 1 17:06:15 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 1 17:06:16 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_s0s1_431g.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed Apr 1 17:06:18 2009, MaxMem= 157286400 cpu: 0.0 (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 17:06:21 2009, MaxMem= 157286400 cpu: 1.8 (Enter /apps/gaussian/g03_e01/g03/l510.exe) Enter MCSCF program. NO. OF ORBITALS = 66 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 42 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-07 Memory needed for Incore Integrals: 3493974 Integrals KEPT IN MEMORY IBUJAK length= 97284 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 State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000027 CU -0.040080 UV -0.091740 TOTAL -230.182438 ITN= 1 MaxIt= 64 E= -230.0505905820 DE=-2.30D+02 Acc= 1.00D-07 Lan= 0 ITN= 2 MaxIt= 64 E= -230.1118627495 DE=-6.13D-02 Acc= 1.00D-07 Lan= 0 ITN= 3 MaxIt= 64 E= -230.1339515844 DE=-2.21D-02 Acc= 1.00D-07 Lan= 0 ITN= 4 MaxIt= 64 E= -230.1563070146 DE=-2.24D-02 Acc= 1.00D-07 Lan= 0 ITN= 5 MaxIt= 64 E= -230.1705167269 DE=-1.42D-02 Acc= 1.00D-07 Lan= 0 ITN= 6 MaxIt= 64 E= -230.1925182409 DE=-2.20D-02 Acc= 1.00D-07 Lan= 0 ITN= 7 MaxIt= 64 E= -230.2056227264 DE=-1.31D-02 Acc= 1.00D-07 Lan= 0 ITN= 8 MaxIt= 64 E= -230.2149535126 DE=-9.33D-03 Acc= 1.00D-07 Lan= 0 ITN= 9 MaxIt= 64 E= -230.2219605829 DE=-7.01D-03 Acc= 1.00D-07 Lan= 0 ITN= 10 MaxIt= 64 E= -230.2263573141 DE=-4.40D-03 Acc= 1.00D-07 Lan= 0 ITN= 11 MaxIt= 64 E= -230.2294123207 DE=-3.06D-03 Acc= 1.00D-07 Lan= 0 ITN= 12 MaxIt= 64 E= -230.2315734473 DE=-2.16D-03 Acc= 1.00D-07 Lan= 0 ITN= 13 MaxIt= 64 E= -230.2323636001 DE=-7.90D-04 Acc= 1.00D-07 Lan= 0 ITN= 14 MaxIt= 64 E= -230.2329833237 DE=-6.20D-04 Acc= 1.00D-07 Lan= 0 ITN= 15 MaxIt= 64 E= -230.2334191023 DE=-4.36D-04 Acc= 1.00D-07 Lan= 0 ITN= 16 MaxIt= 64 E= -230.2336501342 DE=-2.31D-04 Acc= 1.00D-07 Lan= 0 ITN= 17 MaxIt= 64 E= -230.2338405143 DE=-1.90D-04 Acc= 1.00D-07 Lan= 0 ITN= 18 MaxIt= 64 E= -230.2339001058 DE=-5.96D-05 Acc= 1.00D-07 Lan= 0 ITN= 19 MaxIt= 64 E= -230.2339325851 DE=-3.25D-05 Acc= 1.00D-07 Lan= 0 ITN= 20 MaxIt= 64 E= -230.2339221606 DE= 1.04D-05 Acc= 1.00D-07 Lan= 0 ITN= 21 MaxIt= 64 E= -230.2339341030 DE=-1.19D-05 Acc= 1.00D-07 Lan= 0 ITN= 22 MaxIt= 64 E= -230.2339373304 DE=-3.23D-06 Acc= 1.00D-07 Lan= 0 ITN= 23 MaxIt= 64 E= -230.2339408208 DE=-3.49D-06 Acc= 1.00D-07 Lan= 0 ITN= 24 MaxIt= 64 E= -230.2339419223 DE=-1.10D-06 Acc= 1.00D-07 Lan= 0 ITN= 25 MaxIt= 64 E= -230.2339419700 DE=-4.76D-08 Acc= 1.00D-07 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.2351912283 ( 135) 0.8404532 ( 40)-0.2565766 ( 93) 0.2313525 ( 149)-0.1585092 ( 107) 0.1579090 ( 158)-0.1518890 ( 140)-0.1227461 ( 113)-0.1184151 ( 75) 0.1009198 ( 74)-0.0940183 ( 98)-0.0682474 ( 175)-0.0675937 ( 163) 0.0615083 ( 136)-0.0562301 ( 56) 0.0518927 ( 69) 0.0467485 ( 165) 0.0452074 ( 43) 0.0437252 ( 131) 0.0424911 ( 160) 0.0384044 ( 126)-0.0384031 ( 124) 0.0368147 ( 24) 0.0336634 ( 87)-0.0336025 ( 35) 0.0325977 ( 95)-0.0314697 ( 29)-0.0310946 ( 130) 0.0302474 ( 109)-0.0292799 ( 115)-0.0286207 ( 14) 0.0256365 ( 134)-0.0254448 ( 62)-0.0254221 ( 170) 0.0250706 ( 94)-0.0241680 ( 133) 0.0239553 ( 150) 0.0239493 ( 162)-0.0236512 ( 101)-0.0225069 ( 155) 0.0223173 ( 146) 0.0220887 ( 15)-0.0215100 ( 151)-0.0212351 ( 27) 0.0208805 ( 117) 0.0208280 ( 3)-0.0206031 ( 114) 0.0199477 ( 51)-0.0196553 ( 71) 0.0192727 ( 63)-0.0189834 ( ( 2) EIGENVALUE -230.2339418740 ( 124) 0.8675020 ( 76)-0.2446192 ( 141) 0.2037666 ( 116)-0.1718476 ( 147) 0.1180498 ( 120) 0.1114004 ( 86)-0.0996227 ( 137)-0.0985492 ( 125)-0.0857632 ( 36) 0.0823846 ( 73) 0.0812368 ( 83)-0.0785589 ( 47)-0.0747516 ( 129)-0.0605397 ( 156)-0.0586294 ( 157) 0.0534818 ( 39)-0.0520100 ( 154) 0.0471570 ( 102)-0.0461726 ( 42) 0.0407950 ( 19)-0.0386940 ( 90)-0.0357248 ( 135)-0.0355689 ( 96) 0.0337009 ( 143) 0.0320044 ( 78) 0.0317271 ( 57)-0.0301941 ( 142)-0.0290480 ( 104)-0.0274612 ( 173) 0.0259692 ( 103) 0.0242025 ( 37) 0.0234342 ( 59)-0.0228813 ( 122)-0.0224431 ( 172)-0.0212986 ( 45) 0.0202712 ( 77) 0.0194867 ( 123)-0.0180517 ( 139)-0.0174685 ( 161) 0.0169134 ( 21) 0.0168470 ( 23) 0.0168463 ( 41)-0.0166904 ( 70)-0.0165751 ( 99) 0.0157159 ( 152) 0.0155832 ( 169) 0.0153952 ( 58)-0.0151187 ( 34)-0.0142149 ( 26) 0.0139848 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.103837D+01 2 -0.844122D-01 0.976865D+00 3 0.130098D-01 0.363571D+00 0.149397D+00 4 0.414656D+00 -0.201552D-01 -0.288089D-01 0.181925D+01 5 0.376071D-01 0.100390D-01 -0.225495D-03 0.818022D-01 0.105456D+00 6 -0.740838D-01 0.522372D-03 -0.398247D-02 -0.439735D-02 -0.204027D-02 6 6 0.191067D+01 MCSCF converged. Leave Link 510 at Wed Apr 1 17:06:32 2009, MaxMem= 157286400 cpu: 10.0 (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 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 -0.00089 0.00163 0.00014 0.00003 0.00021 2 2S -0.00126 -0.00427 -0.00073 0.00163 -0.00051 3 2 C 1S -0.02866 -0.94970 0.00489 0.29137 0.00427 4 2S -0.00215 -0.05641 0.00137 0.01913 0.00200 5 2PX -0.00049 -0.00046 -0.00044 -0.00001 -0.00054 6 2PY -0.00037 0.00118 -0.00007 0.00027 -0.00046 7 2PZ -0.00052 -0.00077 0.00008 0.00000 0.00020 8 3S 0.00870 0.04457 -0.00893 -0.02296 -0.00714 9 3PX 0.00991 -0.00264 0.00357 -0.00245 0.00482 10 3PY 0.00222 -0.00767 0.00348 0.00541 0.00221 11 3PZ 0.00269 0.00555 -0.00089 -0.00158 -0.00002 12 3 C 1S -0.00343 -0.00104 0.77059 -0.00639 -0.52170 13 2S -0.00181 0.00117 0.04500 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-0.00027 -0.00456 66 2S -0.00209 -0.00008 -0.00639 -0.00148 -0.00885 56 57 58 59 60 56 3PZ 0.23230 57 8 H 1S -0.00156 0.22215 58 2S -0.00417 0.09842 0.11205 59 9 H 1S 0.00000 0.00000 0.00000 0.21836 60 2S 0.00004 0.00000 -0.00001 0.08699 0.08637 61 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00017 62 2S -0.00004 0.00000 0.00000 -0.00015 -0.00008 63 11 H 1S 0.01823 -0.00001 -0.00039 0.00000 0.00000 64 2S 0.01284 -0.00061 -0.00211 0.00000 -0.00001 65 12 H 1S -0.00005 0.00000 0.00000 0.00000 0.00000 66 2S -0.00033 0.00000 -0.00001 0.00000 -0.00009 61 62 63 64 65 61 10 H 1S 0.21960 62 2S 0.08583 0.08401 63 11 H 1S 0.00000 0.00000 0.21851 64 2S 0.00000 -0.00007 0.08846 0.09038 65 12 H 1S 0.00000 -0.00015 0.00000 -0.00023 0.21843 66 2S -0.00017 -0.00008 -0.00015 -0.00025 0.08706 66 66 2S 0.08651 Gross orbital populations: 1 1 1 H 1S 0.53473 2 2S 0.28261 3 2 C 1S 1.99676 4 2S 0.56383 5 2PX 0.63047 6 2PY 0.56943 7 2PZ 0.60956 8 3S 0.74075 9 3PX 0.25192 10 3PY 0.44828 11 3PZ 0.46621 12 3 C 1S 1.99623 13 2S 0.57970 14 2PX 0.65728 15 2PY 0.65806 16 2PZ 0.50086 17 3S 0.63115 18 3PX 0.22827 19 3PY 0.36495 20 3PZ 0.46797 21 4 C 1S 1.99690 22 2S 0.56660 23 2PX 0.64337 24 2PY 0.64127 25 2PZ 0.54043 26 3S 0.80233 27 3PX 0.29197 28 3PY 0.26092 29 3PZ 0.37731 30 5 C 1S 1.99623 31 2S 0.57960 32 2PX 0.63807 33 2PY 0.66945 34 2PZ 0.50911 35 3S 0.63142 36 3PX 0.31037 37 3PY 0.28959 38 3PZ 0.46246 39 6 C 1S 1.99635 40 2S 0.58989 41 2PX 0.67646 42 2PY 0.67803 43 2PZ 0.53031 44 3S 0.62220 45 3PX 0.34977 46 3PY 0.26686 47 3PZ 0.50769 48 7 C 1S 1.99676 49 2S 0.56343 50 2PX 0.64725 51 2PY 0.57803 52 2PZ 0.59123 53 3S 0.74128 54 3PX 0.41343 55 3PY 0.27730 56 3PZ 0.48344 57 8 H 1S 0.53894 58 2S 0.30040 59 9 H 1S 0.53559 60 2S 0.28147 61 10 H 1S 0.53792 62 2S 0.27573 63 11 H 1S 0.53439 64 2S 0.28223 65 12 H 1S 0.53573 66 2S 0.28150 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.487028 0.382008 0.000679 -0.029906 -0.026968 0.002315 2 C 0.382008 5.446540 -0.038827 0.259431 0.340623 -0.082319 3 C 0.000679 -0.038827 5.116963 -0.071844 -0.078441 0.461621 4 C -0.029906 0.259431 -0.071844 5.406857 -0.069903 0.012077 5 C -0.026968 0.340623 -0.078441 -0.069903 5.118508 0.470791 6 C 0.002315 -0.082319 0.461621 0.012077 0.470791 5.102913 7 C 0.006634 0.030589 0.348916 0.250903 -0.040870 -0.082551 8 H -0.003189 -0.041003 0.003464 0.390707 0.003448 -0.000512 9 H -0.000601 -0.029348 0.002797 0.001025 0.390557 -0.026377 10 H -0.000075 0.002752 -0.024916 -0.000145 -0.024898 0.383773 11 H -0.000583 0.005979 -0.026628 -0.029161 0.000688 0.002333 12 H -0.000005 0.000774 0.390678 0.001065 0.002774 -0.026516 7 8 9 10 11 12 1 H 0.006634 -0.003189 -0.000601 -0.000075 -0.000583 -0.000005 2 C 0.030589 -0.041003 -0.029348 0.002752 0.005979 0.000774 3 C 0.348916 0.003464 0.002797 -0.024916 -0.026628 0.390678 4 C 0.250903 0.390707 0.001025 -0.000145 -0.029161 0.001065 5 C -0.040870 0.003448 0.390557 -0.024898 0.000688 0.002774 6 C -0.082551 -0.000512 -0.026377 0.383773 0.002333 -0.026516 7 C 5.463863 -0.041478 0.000809 0.002751 0.382036 -0.029452 8 H -0.041478 0.531044 -0.000014 0.000003 -0.003122 -0.000014 9 H 0.000809 -0.000014 0.478713 -0.000397 -0.000006 -0.000097 10 H 0.002751 0.000003 -0.000397 0.475282 -0.000075 -0.000407 11 H 0.382036 -0.003122 -0.000006 -0.000075 0.485804 -0.000644 12 H -0.029452 -0.000014 -0.000097 -0.000407 -0.000644 0.479070 Mulliken atomic charges: 1 1 H 0.182665 2 C -0.277201 3 C -0.084462 4 C -0.121106 5 C -0.086310 6 C -0.217547 7 C -0.292149 8 H 0.160667 9 H 0.182939 10 H 0.186351 11 H 0.183379 12 H 0.182775 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C -0.094536 3 C 0.098313 4 C 0.039561 5 C 0.096629 6 C -0.031197 7 C -0.108770 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): = 452.2187 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1720 Y= -0.1100 Z= -0.9420 Tot= 0.9638 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.7120 YY= -32.6357 ZZ= -39.5515 XY= -0.1418 XZ= -0.9044 YZ= -1.1461 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2544 YY= 2.3307 ZZ= -4.5851 XY= -0.1418 XZ= -0.9044 YZ= -1.1461 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1791 YYY= -3.0224 ZZZ= -0.7143 XYY= 0.1603 XXY= 1.2101 XXZ= -1.0626 XZZ= 0.7088 YZZ= 0.7973 YYZ= -2.7990 XYZ= 1.9695 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -272.3507 YYYY= -241.8146 ZZZZ= -69.8361 XXXY= -13.4771 XXXZ= -9.4901 YYYX= -15.6741 YYYZ= -1.4723 ZZZX= -8.6795 ZZZY= 2.2975 XXYY= -84.5122 XXZZ= -64.0297 YYZZ= -55.7586 XXYZ= 1.2210 YYXZ= -3.3627 ZZXY= -6.8019 N-N= 2.021528949580D+02 E-N=-1.881297019336D+03 KE= 4.607161177962D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O 0.00000 15.99361 2 O 0.00000 15.99013 3 O 0.00000 15.98951 4 O 0.00000 15.99389 5 O 0.00000 15.98923 6 O 0.00000 15.98756 7 O 0.00000 1.39992 8 O 0.00000 1.53560 9 O 0.00000 1.51648 10 O 0.00000 1.39532 11 O 0.00000 1.37231 12 O 0.00000 1.24959 13 O 0.00000 0.93062 14 O 0.00000 1.12860 15 O 0.00000 1.29276 16 O 0.00000 1.30798 17 O 0.00000 1.30707 18 O 0.00000 1.32438 19 O 0.00000 1.37577 20 O 0.00000 1.24606 21 O 0.00000 1.82204 22 V 0.00000 1.14787 23 V 0.00000 1.83929 24 V 0.00000 0.93684 25 V 0.00000 0.83284 26 V 0.00000 1.07685 27 V 0.00000 1.41659 28 V 0.00000 1.47305 29 V 0.00000 1.84660 30 V 0.00000 2.62416 31 V 0.00000 2.94713 32 V 0.00000 1.38472 33 V 0.00000 2.17562 34 V 0.00000 1.59888 35 V 0.00000 0.79969 36 V 0.00000 1.02023 37 V 0.00000 2.65469 38 V 0.00000 2.73425 39 V 0.00000 3.10745 40 V 0.00000 2.37527 41 V 0.00000 2.46401 42 V 0.00000 2.59897 43 V 0.00000 3.05144 44 V 0.00000 2.56449 45 V 0.00000 2.55107 46 V 0.00000 2.50733 47 V 0.00000 2.48488 48 V 0.00000 1.96013 49 V 0.00000 3.06372 50 V 0.00000 2.97597 51 V 0.00000 2.47758 52 V 0.00000 2.61510 53 V 0.00000 3.00530 54 V 0.00000 2.36323 55 V 0.00000 2.37831 56 V 0.00000 2.71654 57 V 0.00000 2.60917 58 V 0.00000 2.58152 59 V 0.00000 3.30725 60 V 0.00000 2.85834 61 V 0.00000 3.05325 62 V 0.00000 1.81331 63 V 0.00000 2.28089 64 V 0.00000 1.36531 65 V 0.00000 0.85738 66 V 0.00000 1.09897 Total kinetic energy from orbitals= 2.322968013230D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Apr 1 17:06:34 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l9999.exe) 1\1\GINC-CX1-3-2-2\SP\CASSCF\4-31G\C6H6\ALASORO\01-Apr-2009\0\\#p CAS( 6,6,nroot=2,stateaverage)/4-31G Guess=read Geom=check Pop=Full Nosymm scfcon=7\\S0/S1 Benzene Conical Intersection\\0,1\H,0,0.284161207,2.04 64267139,-0.9544523784\C,0,0.1413434387,1.1751288137,-0.322596577\C,0, -0.0592151006,-1.3808761879,0.0267448894\C,0,1.2104977505,0.7587010648 ,0.6038806527\C,0,-1.2288993057,0.6402274112,-0.1452167822\C,0,-1.3027 495179,-0.7356669643,0.1335090001\C,0,1.1016416854,-0.4843888149,-0.18 1427237\H,0,2.1496067185,1.3025351081,0.6115287033\H,0,-2.0929413556,1 .2618527396,-0.3403029713\H,0,-2.2330276509,-1.2599521641,0.2994904787 \H,0,1.9710378535,-0.8686453344,-0.706091808\H,0,0.0585442771,-2.45534 23857,-0.0250659703\\Version=EM64L-G03RevE.01\HF=-230.2339419\RMSD=0.0 00e+00\Thermal=0.\Dipole=-0.0676636,-0.0432888,-0.3705972\PG=C01 [X(C6 H6)]\\@ You don't have to suffer to be a poet. Adolescence is enough suffering for anyone. -- John Ciardi Job cpu time: 0 days 0 hours 0 minutes 25.3 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 03 at Wed Apr 1 17:06:35 2009.