Entering Gaussian System, Link 0=gdv Initial command: /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe /tmp/pbs.4327471.cx1b/Gau-2135.inp -scrdir=/tmp/pbs.4327471.cx1b/ Entering Link 1 = /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l1.exe PID= 2136. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is the private, development version of the the Gaussian(R) DV system of programs. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian Development Version, Revision H.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, P. V. Parandekar, N. J. Mayhall, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian DV: EM64L-GDVRevH.01 11-Feb-2009 18-Apr-2013 ****************************************** %Mem=500MB %nproc=1 Will use up to 1 processors via shared memory. %Chk=/work/vs13/tfulv/fulv_orb_sa.chk ---------------------------------------------------------------------- #P CAS(6,6,nroot=2,stateaverage)/STO-3G nosymm IOP(5/97=100,10/97=100) guess=(read,alter) ---------------------------------------------------------------------- 1/38=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/6=3,16=1,25=1,32=1,116=101/1,2,3; 4/5=1,8=1,17=6,18=6/1,5; 5/5=2,17=11000000,28=2,32=1,38=6,97=100/10; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Thu Apr 18 15:21:53 2013, MaxMem= 65536000 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l101.exe) --------------------------------------------- fulvene state averaged orbitals, ground state --------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.18 0. -0.14284 H 2.20572 0. 0.21891 C 0.73586 0. -1.42758 H 1.32806 0. -2.34154 C -1.18 0. -0.14284 H -2.20572 0. 0.21891 C -0.73586 0. -1.42758 H -1.32806 0. -2.34154 C 0. 0. 0.79824 C 0. 0. 2.15343 H 0.92473 0. 2.69207 H -0.92473 0. 2.69207 NAtoms= 12 NQM= 12 NQMF= 0 NMic= 0 NMicF= 0 NTot= 12. 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= 12 1 12 1 12 1 12 1 12 12 AtmWgt= 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 NucSpn= 0 1 0 1 0 1 0 1 0 0 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= 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 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 Thu Apr 18 15:21:53 2013, MaxMem= 65536000 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.180001 0.000000 -0.142841 2 1 0 2.205718 0.000000 0.218913 3 6 0 0.735862 0.000000 -1.427578 4 1 0 1.328056 0.000000 -2.341539 5 6 0 -1.180001 0.000000 -0.142841 6 1 0 -2.205718 0.000000 0.218913 7 6 0 -0.735862 0.000000 -1.427578 8 1 0 -1.328056 0.000000 -2.341539 9 6 0 0.000000 0.000000 0.798237 10 6 0 0.000000 0.000000 2.153434 11 1 0 0.924734 0.000000 2.692067 12 1 0 -0.924734 0.000000 2.692067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087640 0.000000 3 C 1.359341 2.207127 0.000000 4 H 2.203677 2.706696 1.089045 0.000000 5 C 2.360002 3.404990 2.306747 3.335359 0.000000 6 H 3.404990 4.411436 3.371027 4.363883 1.087640 7 C 2.306747 3.371027 1.471724 2.257229 1.359341 8 H 3.335359 4.363883 2.257229 2.656112 2.203677 9 C 1.509314 2.280528 2.344301 3.409095 1.509314 10 C 2.581721 2.933865 3.655836 4.687058 2.581721 11 H 2.846377 2.785213 4.123972 5.049738 3.530809 12 H 3.530809 3.989514 4.441740 5.514730 2.846377 6 7 8 9 10 6 H 0.000000 7 C 2.207127 0.000000 8 H 2.706696 1.089045 0.000000 9 C 2.280528 2.344301 3.409095 0.000000 10 C 2.933865 3.655836 4.687058 1.355197 0.000000 11 H 3.989514 4.441740 5.514730 2.107540 1.070168 12 H 2.785213 4.123972 5.049738 2.107540 1.070168 11 12 11 H 0.000000 12 H 1.849468 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Framework group C2V[C2(CC),SGV(C4H6)] Deg. of freedom 11 Full point group C2V NOp 4 Rotational constants (GHZ): 8.2177149 3.6506737 2.5277396 Leave Link 202 at Thu Apr 18 15:21:53 2013, MaxMem= 65536000 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l301.exe) Standard basis: STO-3G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 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 198.5873676428 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Apr 18 15:21:54 2013, MaxMem= 65536000 cpu: 0.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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 1.836D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Thu Apr 18 15:21:54 2013, MaxMem= 65536000 cpu: 0.6 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Apr 18 15:21:54 2013, MaxMem= 65536000 cpu: 0.0 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l401.exe) Initial guess read from the checkpoint file: /work/vs13/tfulv/fulv_orb_sa.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Pairs of Alpha orbitals switched: 18 19 Leave Link 401 at Thu Apr 18 15:21:55 2013, MaxMem= 65536000 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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 Configuration 1 Symmetry 1 111000 Configuration 2 Symmetry 1 11ab00 Configuration 3 Symmetry 1 110100 Configuration 4 Symmetry 1 1a1b00 Configuration 5 Symmetry 1 11a0b0 Configuration 6 Symmetry 1 1ab100 Configuration 7 Symmetry 1 110ab0 Configuration 8 Symmetry 1 a11b00 Configuration 9 Symmetry 1 1a10b0 Configuration 10 Symmetry 1 11a00b Configuration 11 Symmetry 1 101100 Configuration 12 Symmetry 1 a1b100 Configuration 13 Symmetry 1 1abab0 Configuration 14 Symmetry 1 110010 Configuration 15 Symmetry 1 110a0b Configuration 16 Symmetry 1 a110b0 Configuration 17 Symmetry 1 1aabb0 Configuration 18 Symmetry 1 1a100b Configuration 19 Symmetry 1 ab1100 Configuration 20 Symmetry 1 101ab0 Configuration 21 Symmetry 1 a1bab0 Configuration 22 Symmetry 1 1ab010 Configuration 23 Symmetry 1 1a01b0 Configuration 24 Symmetry 1 1aba0b Configuration 25 Symmetry 1 1100ab Configuration 26 Symmetry 1 a1abb0 Configuration 27 Symmetry 1 a1100b Configuration 28 Symmetry 1 1aab0b Configuration 29 Symmetry 1 011100 Configuration 30 Symmetry 1 ab1ab0 Configuration 31 Symmetry 1 101010 Configuration 32 Symmetry 1 10a1b0 Configuration 33 Symmetry 1 101a0b Configuration 34 Symmetry 1 a1b010 Configuration 35 Symmetry 1 a101b0 Configuration 36 Symmetry 1 a1ba0b Configuration 37 Symmetry 1 1a0b10 Configuration 38 Symmetry 1 1ab0ab Configuration 39 Symmetry 1 1a010b Configuration 40 Symmetry 1 110001 Configuration 41 Symmetry 1 aa1bb0 Configuration 42 Symmetry 1 a1ab0b Configuration 43 Symmetry 1 1aa0bb Configuration 44 Symmetry 1 011ab0 Configuration 45 Symmetry 1 ab1010 Configuration 46 Symmetry 1 aba1b0 Configuration 47 Symmetry 1 ab1a0b Configuration 48 Symmetry 1 10ab10 Configuration 49 Symmetry 1 1010ab Configuration 50 Symmetry 1 10a10b Configuration 51 Symmetry 1 a10b10 Configuration 52 Symmetry 1 a1b0ab Configuration 53 Symmetry 1 aab1b0 Configuration 54 Symmetry 1 a1010b Configuration 55 Symmetry 1 1a0bab Configuration 56 Symmetry 1 1ab001 Configuration 57 Symmetry 1 1a0abb Configuration 58 Symmetry 1 aa1b0b Configuration 59 Symmetry 1 a1a0bb Configuration 60 Symmetry 1 011010 Configuration 61 Symmetry 1 01a1b0 Configuration 62 Symmetry 1 011a0b Configuration 63 Symmetry 1 abab10 Configuration 64 Symmetry 1 ab10ab Configuration 65 Symmetry 1 a011b0 Configuration 66 Symmetry 1 aba10b Configuration 67 Symmetry 1 100110 Configuration 68 Symmetry 1 10abab Configuration 69 Symmetry 1 101001 Configuration 70 Symmetry 1 10aabb Configuration 71 Symmetry 1 aabb10 Configuration 72 Symmetry 1 a10bab Configuration 73 Symmetry 1 a1b001 Configuration 74 Symmetry 1 aab10b Configuration 75 Symmetry 1 a10abb Configuration 76 Symmetry 1 1a0b01 Configuration 77 Symmetry 1 1a001b Configuration 78 Symmetry 1 aa10bb Configuration 79 Symmetry 1 01ab10 Configuration 80 Symmetry 1 0110ab Configuration 81 Symmetry 1 0a11b0 Configuration 82 Symmetry 1 01a10b Configuration 83 Symmetry 1 ab0110 Configuration 84 Symmetry 1 a01b10 Configuration 85 Symmetry 1 ababab Configuration 86 Symmetry 1 ab1001 Configuration 87 Symmetry 1 a0110b Configuration 88 Symmetry 1 abaabb Configuration 89 Symmetry 1 1001ab Configuration 90 Symmetry 1 10ab01 Configuration 91 Symmetry 1 10a01b Configuration 92 Symmetry 1 aabbab Configuration 93 Symmetry 1 a10b01 Configuration 94 Symmetry 1 a1001b Configuration 95 Symmetry 1 aababb Configuration 96 Symmetry 1 1a00b1 Configuration 97 Symmetry 1 aaabbb Configuration 98 Symmetry 1 010110 Configuration 99 Symmetry 1 0a1b10 Configuration 100 Symmetry 1 01abab Configuration 101 Symmetry 1 011001 Configuration 102 Symmetry 1 0a110b Configuration 103 Symmetry 1 01aabb Configuration 104 Symmetry 1 a0b110 Configuration 105 Symmetry 1 ab01ab Configuration 106 Symmetry 1 a01bab Configuration 107 Symmetry 1 abab01 Configuration 108 Symmetry 1 aba01b Configuration 109 Symmetry 1 a01abb Configuration 110 Symmetry 1 100101 Configuration 111 Symmetry 1 100a1b Configuration 112 Symmetry 1 10a0b1 Configuration 113 Symmetry 1 aabb01 Configuration 114 Symmetry 1 aab01b Configuration 115 Symmetry 1 a100b1 Configuration 116 Symmetry 1 aa01bb Configuration 117 Symmetry 1 0ab110 Configuration 118 Symmetry 1 0101ab Configuration 119 Symmetry 1 0a1bab Configuration 120 Symmetry 1 01ab01 Configuration 121 Symmetry 1 01a01b Configuration 122 Symmetry 1 0a1abb Configuration 123 Symmetry 1 a0b1ab Configuration 124 Symmetry 1 ab0101 Configuration 125 Symmetry 1 ab0a1b Configuration 126 Symmetry 1 a01b01 Configuration 127 Symmetry 1 a0101b Configuration 128 Symmetry 1 aba0b1 Configuration 129 Symmetry 1 a0a1bb Configuration 130 Symmetry 1 100ab1 Configuration 131 Symmetry 1 aab0b1 Configuration 132 Symmetry 1 aa0b1b Configuration 133 Symmetry 1 001110 Configuration 134 Symmetry 1 0ab1ab Configuration 135 Symmetry 1 010101 Configuration 136 Symmetry 1 010a1b Configuration 137 Symmetry 1 0a1b01 Configuration 138 Symmetry 1 0a101b Configuration 139 Symmetry 1 01a0b1 Configuration 140 Symmetry 1 0aa1bb Configuration 141 Symmetry 1 a0b101 Configuration 142 Symmetry 1 a0ba1b Configuration 143 Symmetry 1 ab0ab1 Configuration 144 Symmetry 1 a010b1 Configuration 145 Symmetry 1 a0ab1b Configuration 146 Symmetry 1 100011 Configuration 147 Symmetry 1 aa0bb1 Configuration 148 Symmetry 1 0011ab Configuration 149 Symmetry 1 0ab101 Configuration 150 Symmetry 1 0aba1b Configuration 151 Symmetry 1 010ab1 Configuration 152 Symmetry 1 0a10b1 Configuration 153 Symmetry 1 0aab1b Configuration 154 Symmetry 1 a0bab1 Configuration 155 Symmetry 1 a0011b Configuration 156 Symmetry 1 ab0011 Configuration 157 Symmetry 1 a0abb1 Configuration 158 Symmetry 1 001101 Configuration 159 Symmetry 1 001a1b Configuration 160 Symmetry 1 0abab1 Configuration 161 Symmetry 1 0a011b Configuration 162 Symmetry 1 010011 Configuration 163 Symmetry 1 0aabb1 Configuration 164 Symmetry 1 a0b011 Configuration 165 Symmetry 1 a001b1 Configuration 166 Symmetry 1 001ab1 Configuration 167 Symmetry 1 00a11b Configuration 168 Symmetry 1 0ab011 Configuration 169 Symmetry 1 0a01b1 Configuration 170 Symmetry 1 a00b11 Configuration 171 Symmetry 1 001011 Configuration 172 Symmetry 1 00a1b1 Configuration 173 Symmetry 1 0a0b11 Configuration 174 Symmetry 1 00ab11 Configuration 175 Symmetry 1 000111 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= 94025 LenMCI= 51962. Leave Link 405 at Thu Apr 18 15:21:56 2013, MaxMem= 65536000 cpu: 1.1 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/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 CONVERGENCE = 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. Swap CI vectors ivec and ivec-1 Defining IBUGAM State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV 0.000000 CU -0.000874 UV 0.000000 TOTAL -227.945344 ITN= 1 MaxIt= 64 E= -227.9444698947 DE=-2.28D+02 Acc= 1.00D-05 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 2 MaxIt= 64 E= -227.9441126723 DE= 3.57D-04 Acc= 1.00D-05 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 3 MaxIt= 64 E= -227.9440013593 DE= 1.11D-04 Acc= 1.00D-05 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 4 MaxIt= 64 E= -227.9439753716 DE= 2.60D-05 Acc= 1.00D-05 Lan= 0 Swap CI vectors ivec and ivec-1 ITN= 5 MaxIt= 64 E= -227.9439687636 DE= 6.61D-06 Acc= 1.00D-05 Lan= 0 ... Do an extra-iteration for final printing. Swap CI vectors ivec and ivec-1 EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.7609637005 ( 2) 0.7831600 ( 6) 0.4300987 ( 30) 0.1552676 ( 28) 0.1435874 ( 56)-0.1296429 ( 10)-0.1258863 ( 20) 0.1125975 ( 41)-0.0937742 ( 90)-0.0873656 ( 24) 0.0846860 ( 63)-0.0777715 ( 23) 0.0741340 ( 12)-0.0740088 ( 36)-0.0708291 ( 57)-0.0702396 ( 7)-0.0696435 ( 48)-0.0648457 ( 107) 0.0644416 ( 9)-0.0633996 ( 72)-0.0614241 ( 79)-0.0597275 ( 66) 0.0560995 ( 64)-0.0556409 ( 22)-0.0554498 ( 117)-0.0472812 ( 105) 0.0449555 ( 73) 0.0424003 ( 120)-0.0405527 ( 42) 0.0389017 ( 143)-0.0363860 ( 50)-0.0356226 ( 71)-0.0354397 ( 113) 0.0353344 ( 106) 0.0319627 ( 104)-0.0311321 ( 108)-0.0310333 ( 49)-0.0273211 ( 25) 0.0262654 ( 122)-0.0250841 ( 147) 0.0248461 ( 168) 0.0239208 ( 55)-0.0217204 ( 82)-0.0215693 ( 35)-0.0211220 ( 81) 0.0207528 ( 78)-0.0195746 ( 34)-0.0193684 ( 153) 0.0190389 ( 174) 0.0177476 ( 152) 0.0176285 ( ( 2) EIGENVALUE -227.9439668689 ( 1) 0.8413870 ( 4)-0.3117759 ( 11)-0.1556961 ( 21)-0.1511973 ( 15)-0.1424743 ( 33) 0.1378727 ( 52)-0.1245038 ( 18)-0.1074823 ( 3)-0.0971388 ( 13)-0.0902325 ( 14)-0.0864474 ( 40)-0.0857652 ( 47)-0.0803589 ( 60)-0.0682541 ( 5) 0.0477531 ( 92) 0.0446767 ( 45)-0.0443348 ( 58) 0.0438052 ( 62)-0.0427513 ( 69)-0.0420726 ( 43)-0.0418067 ( 38)-0.0403140 ( 26) 0.0393631 ( 29)-0.0393607 ( 101)-0.0376012 ( 8) 0.0370867 ( 123)-0.0363933 ( 110) 0.0353338 ( 37)-0.0337068 ( 76)-0.0327707 ( 136)-0.0319861 ( 70) 0.0305518 ( 99) 0.0273237 ( 154)-0.0250047 ( 125)-0.0247146 ( 98) 0.0230606 ( 67) 0.0215564 ( 59)-0.0198502 ( 162) 0.0195545 ( 84) 0.0193277 ( 86) 0.0182877 ( 95)-0.0174237 ( 68)-0.0172087 ( 17) 0.0166347 ( 27)-0.0165098 ( 83) 0.0165024 ( 158) 0.0163299 ( 85)-0.0159369 ( 103)-0.0159036 ( 137) 0.0156485 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.191188D+01 2 0.172167D-01 0.175746D+01 3 0.329365D-13 -0.120379D-12 0.183378D+01 4 0.119974D+00 0.677890D+00 -0.142623D-12 0.273112D+00 5 0.123007D-12 0.310030D-12 0.165931D+00 0.283732D-13 0.103448D+00 6 -0.607879D-01 0.348205D+00 -0.389450D-12 0.125315D+00 0.386310D-14 6 6 0.120326D+00 MCSCF converged. Leave Link 510 at Thu Apr 18 15:21:58 2013, MaxMem= 65536000 cpu: 1.8 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 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 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.895641 0.388614 0.550408 -0.021211 -0.049627 0.001172 2 H 0.388614 0.590081 -0.021041 -0.001738 0.001172 -0.000018 3 C 0.550408 -0.021041 4.840631 0.390902 -0.047715 0.001587 4 H -0.021211 -0.001738 0.390902 0.589725 0.001323 -0.000025 5 C -0.049627 0.001172 -0.047715 0.001323 4.895641 0.388614 6 H 0.001172 -0.000018 0.001587 -0.000025 0.388614 0.590081 7 C -0.047715 0.001587 0.409930 -0.020702 0.550408 -0.021041 8 H 0.001323 -0.000025 -0.020702 -0.001436 -0.021211 -0.001738 9 C 0.399982 -0.019969 -0.045209 0.001489 0.399982 -0.019969 10 C -0.022101 -0.000986 0.000815 -0.000015 -0.022101 -0.000986 11 H -0.003204 0.000424 0.000015 -0.000001 0.001211 -0.000012 12 H 0.001211 -0.000012 -0.000022 0.000000 -0.003204 0.000424 7 8 9 10 11 12 1 C -0.047715 0.001323 0.399982 -0.022101 -0.003204 0.001211 2 H 0.001587 -0.000025 -0.019969 -0.000986 0.000424 -0.000012 3 C 0.409930 -0.020702 -0.045209 0.000815 0.000015 -0.000022 4 H -0.020702 -0.001436 0.001489 -0.000015 -0.000001 0.000000 5 C 0.550408 -0.021211 0.399982 -0.022101 0.001211 -0.003204 6 H -0.021041 -0.001738 -0.019969 -0.000986 -0.000012 0.000424 7 C 4.840631 0.390902 -0.045209 0.000815 -0.000022 0.000015 8 H 0.390902 0.589725 0.001489 -0.000015 0.000000 -0.000001 9 C -0.045209 0.001489 4.780457 0.548560 -0.025651 -0.025651 10 C 0.000815 -0.000015 0.548560 4.825078 0.395056 0.395056 11 H -0.000022 0.000000 -0.025651 0.395056 0.589012 -0.022058 12 H 0.000015 -0.000001 -0.025651 0.395056 -0.022058 0.589012 Mulliken atomic charges: 1 1 C -0.094493 2 H 0.061912 3 C -0.059600 4 H 0.061689 5 C -0.094493 6 H 0.061912 7 C -0.059600 8 H 0.061689 9 C 0.049699 10 C -0.119176 11 H 0.065230 12 H 0.065230 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.032581 2 H 0.000000 3 C 0.002090 4 H 0.000000 5 C -0.032581 6 H 0.000000 7 C 0.002090 8 H 0.000000 9 C 0.049699 10 C 0.011283 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 501.2361 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.2722 Tot= 0.2722 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.8172 YY= -34.9739 ZZ= -30.6288 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6561 YY= -2.5006 ZZ= 1.8445 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.4306 XYY= 0.0000 XXY= 0.0000 XXZ= 1.6266 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0250 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -193.8453 YYYY= -28.2213 ZZZZ= -390.3219 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -41.3186 XXZZ= -94.3838 YYZZ= -77.2220 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.985873676428D+02 E-N=-9.283667810586D+02 KE= 2.261746803593D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Apr 18 15:21:59 2013, MaxMem= 65536000 cpu: 0.2 (Enter /home/gaussian-devel/gaussiandvh01_pgi_725/gdv/l9999.exe) Test job not archived. 1\1\GINC-CX1-49-1-8\SP\CASSCF\STO-3G\C6H6\VS13\18-Apr-2013\2\\#P CAS(6 ,6,nroot=2,stateaverage)/STO-3G nosymm IOP(5/97=100,10/97=100) guess=( read,alter)\\fulvene state averaged orbitals, ground state\\0,1\C,0,1. 180001,0.,-0.142841\H,0,2.205718,0.,0.218913\C,0,0.735862,0.,-1.427578 \H,0,1.328056,0.,-2.341539\C,0,-1.180001,0.,-0.142841\H,0,-2.205718,0. ,0.218913\C,0,-0.735862,0.,-1.427578\H,0,-1.328056,0.,-2.341539\C,0,0. ,0.,0.798237\C,0,0.,0.,2.153434\H,0,0.924734,0.,2.692067\H,0,-0.924734 ,0.,2.692067\\18,19\\Version=EM64L-GDVRevH.01\HF=-227.9439669\RMSD=0.0 00e+00\Dipole=0.,0.,0.1070775\Quadrupole=0.4877876,-1.859143,1.3713555 ,0.,0.,0.\PG=C02V [C2(C1C1),SGV(C4H6)]\\@ Discoveries are often made by not following instructions, by going off the main road, by trying the untried. -- Frank Tyger Job cpu time: 0 days 0 hours 0 minutes 4.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian DV at Thu Apr 18 15:21:59 2013.