Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Initial command: /apps/gaussian/g03_e01/g03/l1.exe /tmp/pbs.2446612.cx1/Gau-26040.inp -scrdir=/tmp/pbs.2446612.cx1/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 26041. 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_631g_opt %mem=1200mb --------------------------------------------------- #p CAS(6,6)/6-31G(d) Guess=read Opt Pop=Full Nosymm --------------------------------------------------- 1/18=20,38=1/1,3; 2/9=110,15=1,17=6,18=5,40=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=1000000,38=6/10; 6/7=3,28=1/1; 7/30=1/1,2,3,16; 1/18=20/3(3); 2/9=110,15=1/2; 6/7=3,19=2,28=1/1; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=1,16=1,25=1,32=1/1,2,3; 4/5=5,7=6,16=3,17=6,18=6/1,5; 5/5=2,17=1000000,23=1,38=5/10; 7/30=1/1,2,3,16; 1/18=20/3(-5); 2/9=110,15=1/2; 6/7=3,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Wed Apr 1 11:08:48 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l101.exe) ---------- S0 Benzene ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 1 0. 2.48782 0. 6 0. 1.40519 0. 6 0. -1.40519 0. 6 1.21693 0.70259 0. 6 -1.21693 0.70259 0. 6 -1.21693 -0.70259 0. 6 1.21693 -0.70259 0. 1 2.15451 1.24391 0. 1 -2.15451 1.24391 0. 1 -2.15451 -1.24391 0. 1 2.15451 -1.24391 0. 1 0. -2.48782 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 11:08:49 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0826 estimate D2E/DX2 ! ! R2 R(2,4) 1.4052 estimate D2E/DX2 ! ! R3 R(2,5) 1.4052 estimate D2E/DX2 ! ! R4 R(3,6) 1.4052 estimate D2E/DX2 ! ! R5 R(3,7) 1.4052 estimate D2E/DX2 ! ! R6 R(3,12) 1.0826 estimate D2E/DX2 ! ! R7 R(4,7) 1.4052 estimate D2E/DX2 ! ! R8 R(4,8) 1.0826 estimate D2E/DX2 ! ! R9 R(5,6) 1.4052 estimate D2E/DX2 ! ! R10 R(5,9) 1.0826 estimate D2E/DX2 ! ! R11 R(6,10) 1.0826 estimate D2E/DX2 ! ! R12 R(7,11) 1.0826 estimate D2E/DX2 ! ! A1 A(1,2,4) 120.0 estimate D2E/DX2 ! ! A2 A(1,2,5) 120.0 estimate D2E/DX2 ! ! A3 A(4,2,5) 120.0 estimate D2E/DX2 ! ! A4 A(6,3,7) 120.0 estimate D2E/DX2 ! ! A5 A(6,3,12) 120.0 estimate D2E/DX2 ! ! A6 A(7,3,12) 120.0 estimate D2E/DX2 ! ! A7 A(2,4,7) 120.0 estimate D2E/DX2 ! ! A8 A(2,4,8) 120.0 estimate D2E/DX2 ! ! A9 A(7,4,8) 120.0 estimate D2E/DX2 ! ! A10 A(2,5,6) 120.0 estimate D2E/DX2 ! ! A11 A(2,5,9) 120.0 estimate D2E/DX2 ! ! A12 A(6,5,9) 120.0 estimate D2E/DX2 ! ! A13 A(3,6,5) 120.0 estimate D2E/DX2 ! ! A14 A(3,6,10) 120.0 estimate D2E/DX2 ! ! A15 A(5,6,10) 120.0 estimate D2E/DX2 ! ! A16 A(3,7,4) 120.0 estimate D2E/DX2 ! ! A17 A(3,7,11) 120.0 estimate D2E/DX2 ! ! A18 A(4,7,11) 120.0 estimate D2E/DX2 ! ! D1 D(1,2,4,7) 180.0 estimate D2E/DX2 ! ! D2 D(1,2,4,8) 0.0 estimate D2E/DX2 ! ! D3 D(5,2,4,7) 0.0 estimate D2E/DX2 ! ! D4 D(5,2,4,8) 180.0 estimate D2E/DX2 ! ! D5 D(1,2,5,6) 180.0 estimate D2E/DX2 ! ! D6 D(1,2,5,9) 0.0 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 0.0 estimate D2E/DX2 ! ! D8 D(4,2,5,9) 180.0 estimate D2E/DX2 ! ! D9 D(7,3,6,5) 0.0 estimate D2E/DX2 ! ! D10 D(7,3,6,10) 180.0 estimate D2E/DX2 ! ! D11 D(12,3,6,5) 180.0 estimate D2E/DX2 ! ! D12 D(12,3,6,10) 0.0 estimate D2E/DX2 ! ! D13 D(6,3,7,4) 0.0 estimate D2E/DX2 ! ! D14 D(6,3,7,11) 180.0 estimate D2E/DX2 ! ! D15 D(12,3,7,4) 180.0 estimate D2E/DX2 ! ! D16 D(12,3,7,11) 0.0 estimate D2E/DX2 ! ! D17 D(2,4,7,3) 0.0 estimate D2E/DX2 ! ! D18 D(2,4,7,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,4,7,3) 180.0 estimate D2E/DX2 ! ! D20 D(8,4,7,11) 0.0 estimate D2E/DX2 ! ! D21 D(2,5,6,3) 0.0 estimate D2E/DX2 ! ! D22 D(2,5,6,10) 180.0 estimate D2E/DX2 ! ! D23 D(9,5,6,3) 180.0 estimate D2E/DX2 ! ! D24 D(9,5,6,10) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 1 11:08:51 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 0.000000 2.487816 0.000000 2 6 0 0.000000 1.405185 0.000000 3 6 0 0.000000 -1.405185 0.000000 4 6 0 1.216926 0.702592 0.000000 5 6 0 -1.216926 0.702592 0.000000 6 6 0 -1.216926 -0.702592 0.000000 7 6 0 1.216926 -0.702592 0.000000 8 1 0 2.154512 1.243908 0.000000 9 1 0 -2.154512 1.243908 0.000000 10 1 0 -2.154512 -1.243908 0.000000 11 1 0 2.154512 -1.243908 0.000000 12 1 0 0.000000 -2.487816 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.082631 0.000000 3 C 3.893001 2.810370 0.000000 4 C 2.160540 1.405185 2.433851 0.000000 5 C 2.160540 1.405185 2.433851 2.433852 0.000000 6 C 3.414617 2.433851 1.405185 2.810370 1.405184 7 C 3.414617 2.433851 1.405185 1.405184 2.810370 8 H 2.487816 2.160540 3.414618 1.082631 3.414618 9 H 2.487816 2.160540 3.414618 3.414618 1.082631 10 H 4.309024 3.414618 2.160540 3.893001 2.160539 11 H 4.309024 3.414618 2.160540 2.160539 3.893001 12 H 4.975632 3.893001 1.082631 3.414617 3.414617 6 7 8 9 10 6 C 0.000000 7 C 2.433852 0.000000 8 H 3.893001 2.160539 0.000000 9 H 2.160539 3.893001 4.309024 0.000000 10 H 1.082631 3.414618 4.975632 2.487816 0.000000 11 H 3.414618 1.082631 2.487816 4.975632 4.309024 12 H 2.160540 2.160540 4.309024 4.309024 2.487816 11 12 11 H 0.000000 12 H 2.487816 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): 5.6280441 5.6280412 2.8140213 Leave Link 202 at Wed Apr 1 11:08:52 2009, MaxMem= 157286400 cpu: 0.1 (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 202.2575512034 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 11:08:53 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 5.507D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Wed Apr 1 11:08:55 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 1 11:08:56 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_631g_opt.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed Apr 1 11:08:58 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 11:09:00 2009, MaxMem= 157286400 cpu: 0.8 (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-08 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 -0.062744 UV -0.012527 TOTAL -230.760686 ITN= 1 MaxIt= 64 E= -230.6854148853 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7252885308 DE=-3.99D-02 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7361979766 DE=-1.09D-02 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7545275440 DE=-1.83D-02 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7638042887 DE=-9.28D-03 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7671527396 DE=-3.35D-03 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7687000785 DE=-1.55D-03 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.7717170718 DE=-3.02D-03 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.7739095637 DE=-2.19D-03 Acc= 1.00D-08 Lan= 0 ITN= 10 MaxIt= 64 E= -230.7746191082 DE=-7.10D-04 Acc= 1.00D-08 Lan= 0 ITN= 11 MaxIt= 64 E= -230.7755194109 DE=-9.00D-04 Acc= 1.00D-08 Lan= 0 ITN= 12 MaxIt= 64 E= -230.7757479468 DE=-2.29D-04 Acc= 1.00D-08 Lan= 0 ITN= 13 MaxIt= 64 E= -230.7757750531 DE=-2.71D-05 Acc= 1.00D-08 Lan= 0 ITN= 14 MaxIt= 64 E= -230.7757806128 DE=-5.56D-06 Acc= 1.00D-08 Lan= 0 ITN= 15 MaxIt= 64 E= -230.7757815005 DE=-8.88D-07 Acc= 1.00D-08 Lan= 0 ITN= 16 MaxIt= 64 E= -230.7757816468 DE=-1.46D-07 Acc= 1.00D-08 Lan= 0 ITN= 17 MaxIt= 64 E= -230.7757816556 DE=-8.73D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7757816561 ( 135) 0.9375418 ( 113) 0.1717016 ( 110)-0.1513399 ( 101)-0.1513393 ( 116)-0.1136670 ( 103)-0.1136669 ( 107) 0.0614764 ( 29)-0.0420610 ( 3)-0.0420610 ( 98)-0.0394456 ( 69) 0.0340292 ( 158)-0.0333799 ( 40)-0.0333799 ( 162)-0.0333512 ( 175)-0.0333512 ( 70) 0.0280802 ( 78) 0.0280802 ( 100) 0.0277844 ( 105) 0.0277843 ( 71)-0.0158933 ( 67) 0.0144297 ( 60) 0.0144297 ( 131) 0.0111659 ( 58) 0.0109852 ( 11) 0.0092248 ( 1) 0.0092247 ( 166)-0.0091170 ( 130) 0.0091169 ( 50)-0.0089694 ( 10)-0.0089694 ( 154) 0.0088758 ( 28)-0.0076167 ( 146) 0.0073724 ( 171) 0.0073723 ( 128)-0.0064466 ( 47) 0.0063423 ( 132) 0.0063042 ( 96)-0.0062762 ( 152)-0.0062762 ( 27) 0.0062190 ( 87)-0.0062190 ( 53) 0.0058670 ( 121)-0.0051473 ( 167)-0.0051473 ( 31)-0.0049597 ( 7)-0.0047904 ( 44) 0.0047904 ( 21) 0.0046637 ( 24) 0.0043974 ( 153)-0.0043710 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.105862D+00 2 -0.397897D-05 0.189550D+01 3 -0.352771D-06 -0.616133D-06 0.105861D+00 4 -0.334467D-05 0.322147D-06 0.585872D-06 0.189550D+01 5 -0.368506D-07 -0.362464D-06 0.158463D-06 0.456223D-07 0.391264D-01 6 -0.116531D-05 -0.211606D-07 -0.663335D-06 0.359186D-07 0.105946D-05 6 6 0.195816D+01 MCSCF converged. Leave Link 510 at Wed Apr 1 11:09:42 2009, MaxMem= 157286400 cpu: 40.6 (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 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0.02861 73 4YY 0.02252 74 4ZZ -0.01798 75 4XY 0.01660 76 4XZ 0.00343 77 4YZ 0.00558 78 7 C 1S 1.99657 79 2S 0.66563 80 2PX 0.72605 81 2PY 0.73456 82 2PZ 0.53991 83 3S 0.49677 84 3PX 0.30688 85 3PY 0.21943 86 3PZ 0.45109 87 4XX 0.02861 88 4YY 0.02252 89 4ZZ -0.01798 90 4XY 0.01660 91 4XZ 0.00343 92 4YZ 0.00558 93 8 H 1S 0.52681 94 2S 0.27755 95 9 H 1S 0.52681 96 2S 0.27755 97 10 H 1S 0.52681 98 2S 0.27755 99 11 H 1S 0.52681 100 2S 0.27755 101 12 H 1S 0.52681 102 2S 0.27755 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.479997 0.384060 0.000142 -0.030805 -0.030804 0.002452 2 C 0.384060 4.930578 -0.026733 0.528472 0.528471 -0.046325 3 C 0.000142 -0.026733 4.930585 -0.046325 -0.046327 0.528473 4 C -0.030805 0.528472 -0.046325 4.930582 -0.046326 -0.026734 5 C -0.030804 0.528471 -0.046327 -0.046326 4.930581 0.528473 6 C 0.002452 -0.046325 0.528473 -0.026734 0.528473 4.930572 7 C 0.002452 -0.046325 0.528471 0.528471 -0.026733 -0.046324 8 H -0.001467 -0.030805 0.002452 0.384061 0.002452 0.000142 9 H -0.001467 -0.030804 0.002452 0.002452 0.384060 -0.030805 10 H -0.000102 0.002452 -0.030805 0.000142 -0.030805 0.384060 11 H -0.000102 0.002452 -0.030805 -0.030805 0.000142 0.002452 12 H 0.000009 0.000142 0.384059 0.002452 0.002452 -0.030804 7 8 9 10 11 12 1 H 0.002452 -0.001467 -0.001467 -0.000102 -0.000102 0.000009 2 C -0.046325 -0.030805 -0.030804 0.002452 0.002452 0.000142 3 C 0.528471 0.002452 0.002452 -0.030805 -0.030805 0.384059 4 C 0.528471 0.384061 0.002452 0.000142 -0.030805 0.002452 5 C -0.026733 0.002452 0.384060 -0.030805 0.000142 0.002452 6 C -0.046324 0.000142 -0.030805 0.384060 0.002452 -0.030804 7 C 4.930578 -0.030804 0.000142 0.002452 0.384060 -0.030805 8 H -0.030804 0.479996 -0.000102 0.000009 -0.001467 -0.000102 9 H 0.000142 -0.000102 0.479998 -0.001467 0.000009 -0.000102 10 H 0.002452 0.000009 -0.001467 0.479995 -0.000102 -0.001467 11 H 0.384060 -0.001467 0.000009 -0.000102 0.479998 -0.001467 12 H -0.030805 -0.000102 -0.000102 -0.001467 -0.001467 0.479998 Mulliken atomic charges: 1 1 H 0.195635 2 C -0.195634 3 C -0.195640 4 C -0.195637 5 C -0.195636 6 C -0.195632 7 C -0.195635 8 H 0.195636 9 H 0.195635 10 H 0.195637 11 H 0.195635 12 H 0.195635 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C 0.000002 3 C -0.000005 4 C -0.000002 5 C -0.000001 6 C 0.000006 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): = 462.8024 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= -31.6140 YY= -31.6140 ZZ= -39.4591 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6150 YY= 2.6150 ZZ= -5.2301 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.0001 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= -270.3148 YYYY= -270.3149 ZZZZ= -41.9255 XXXY= 0.0002 XXXZ= 0.0000 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -90.1049 XXZZ= -62.0756 YYZZ= -62.0756 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.022575512034D+02 E-N=-1.883236265785D+03 KE= 4.607592060333D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O 0.00000 15.98774 2 O 0.00000 16.00972 3 O 0.00000 15.99473 4 O 0.00000 16.01979 5 O 0.00000 16.00972 6 O 0.00000 15.99473 7 O 0.00000 1.43977 8 O 0.00000 1.54728 9 O 0.00000 1.54728 10 O 0.00000 1.41827 11 O 0.00000 1.41827 12 O 0.00000 0.91993 13 O 0.00000 1.25321 14 O 0.00000 1.42755 15 O 0.00000 1.17766 16 O 0.00000 1.17766 17 O 0.00000 1.36809 18 O 0.00000 1.36809 19 O 0.00000 1.64488 20 O 0.00000 1.06491 21 O 0.00000 1.64488 22 V 0.00000 1.06491 23 V 0.00000 2.13933 24 V 0.00000 0.89452 25 V 0.00000 0.81400 26 V 0.00000 0.82691 27 V 0.00000 0.82691 28 V 0.00000 1.02103 29 V 0.00000 1.02103 30 V 0.00000 1.29904 31 V 0.00000 1.62307 32 V 0.00000 1.84151 33 V 0.00000 2.83512 34 V 0.00000 1.47015 35 V 0.00000 2.52555 36 V 0.00000 1.55753 37 V 0.00000 2.86339 38 V 0.00000 2.86339 39 V 0.00000 2.53010 40 V 0.00000 1.49509 41 V 0.00000 2.98468 42 V 0.00000 2.03405 43 V 0.00000 1.84151 44 V 0.00000 3.24486 45 V 0.00000 1.89679 46 V 0.00000 2.10123 47 V 0.00000 1.29904 48 V 0.00000 2.72563 49 V 0.00000 2.08478 50 V 0.00000 2.69394 51 V 0.00000 2.55750 52 V 0.00000 2.53604 53 V 0.00000 2.08478 54 V 0.00000 2.34050 55 V 0.00000 3.03529 56 V 0.00000 2.55750 57 V 0.00000 1.89679 58 V 0.00000 2.53604 59 V 0.00000 2.69394 60 V 0.00000 1.33572 61 V 0.00000 1.73297 62 V 0.00000 2.10123 63 V 0.00000 2.34050 64 V 0.00000 2.52555 65 V 0.00000 0.92195 66 V 0.00000 1.33572 67 V 0.00000 2.92618 68 V 0.00000 10.13565 69 V 0.00000 3.48280 70 V 0.00000 3.64434 71 V 0.00000 3.56614 72 V 0.00000 3.33009 73 V 0.00000 5.17484 74 V 0.00000 3.51560 75 V 0.00000 10.16732 76 V 0.00000 10.18934 77 V 0.00000 2.66127 78 V 0.00000 2.69192 79 V 0.00000 10.41632 80 V 0.00000 4.07187 81 V 0.00000 4.44647 82 V 0.00000 4.56622 83 V 0.00000 3.48280 84 V 0.00000 3.64434 85 V 0.00000 3.54871 86 V 0.00000 4.07187 87 V 0.00000 10.18934 88 V 0.00000 4.20148 89 V 0.00000 3.56614 90 V 0.00000 2.53327 91 V 0.00000 10.13565 92 V 0.00000 4.95325 93 V 0.00000 4.44647 94 V 0.00000 4.56622 95 V 0.00000 3.54871 96 V 0.00000 3.23680 97 V 0.00000 2.66127 98 V 0.00000 2.39256 99 V 0.00000 3.90573 100 V 0.00000 3.16028 101 V 0.00000 2.69192 102 V 0.00000 3.33009 Total kinetic energy from orbitals= 2.328683256806D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Apr 1 11:09:44 2009, MaxMem= 157286400 cpu: 0.4 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Apr 1 11:09:45 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l702.exe) TWLDRV: FMTGEN WAS CALLED 431198 TIMES. Leave Link 702 at Wed Apr 1 11:09:51 2009, MaxMem= 157286400 cpu: 3.8 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 870864 KCalc= 0 KAssym= 607695 Leave Link 703 at Wed Apr 1 11:10:04 2009, MaxMem= 157286400 cpu: 12.0 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-7.26058135D-06-2.23028224D-07-9.65533088D-07 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000217 -0.005468749 0.000000053 2 6 -0.000000182 -0.003442057 -0.000000087 3 6 -0.000000508 0.003441900 -0.000000040 4 6 -0.002980853 -0.001720023 0.000000079 5 6 0.002981102 -0.001719566 -0.000000567 6 6 0.002980173 0.001719954 0.000000115 7 6 -0.002980429 0.001719417 -0.000000248 8 1 -0.004736467 -0.002734315 0.000000136 9 1 0.004736111 -0.002734785 0.000000329 10 1 0.004736676 0.002734780 0.000000391 11 1 -0.004736129 0.002734763 -0.000000049 12 1 0.000000289 0.005468681 -0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.005468749 RMS 0.002637972 Leave Link 716 at Wed Apr 1 11:10:06 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008911017 RMS 0.003484979 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.02020 0.02020 0.02020 0.02020 0.02020 Eigenvalues --- 0.02020 0.02020 0.02020 0.02020 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.35678 0.35678 Eigenvalues --- 0.35678 0.35678 0.35678 0.35678 0.40777 Eigenvalues --- 0.40778 0.44772 0.44772 0.44772 0.44772 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.56110741D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01343693 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04588 -0.00547 0.00000 -0.01526 -0.01526 2.03061 R2 2.65542 -0.00891 0.00000 -0.01983 -0.01983 2.63558 R3 2.65542 -0.00891 0.00000 -0.01983 -0.01983 2.63558 R4 2.65542 -0.00891 0.00000 -0.01983 -0.01983 2.63558 R5 2.65542 -0.00891 0.00000 -0.01983 -0.01983 2.63558 R6 2.04588 -0.00547 0.00000 -0.01526 -0.01526 2.03062 R7 2.65541 -0.00891 0.00000 -0.01983 -0.01983 2.63558 R8 2.04588 -0.00547 0.00000 -0.01526 -0.01526 2.03061 R9 2.65541 -0.00891 0.00000 -0.01983 -0.01983 2.63558 R10 2.04588 -0.00547 0.00000 -0.01526 -0.01526 2.03061 R11 2.04588 -0.00547 0.00000 -0.01526 -0.01526 2.03061 R12 2.04588 -0.00547 0.00000 -0.01526 -0.01526 2.03061 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09439 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A4 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A5 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A6 2.09440 0.00000 0.00000 0.00000 0.00000 2.09439 A7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A8 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A10 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A11 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 A12 2.09440 0.00000 0.00000 0.00000 0.00000 2.09439 A13 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A14 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A15 2.09440 0.00000 0.00000 0.00000 0.00000 2.09439 A16 2.09440 0.00000 0.00000 0.00000 0.00000 2.09439 A17 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 A18 2.09440 0.00000 0.00000 0.00000 0.00000 2.09439 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D4 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D5 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D9 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D10 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D22 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D23 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.008911 0.000450 NO RMS Force 0.003485 0.000300 NO Maximum Displacement 0.035093 0.001800 NO RMS Displacement 0.013437 0.001200 NO Predicted change in Energy=-7.834866D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 1 11:10:07 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 0.000002 2.469245 -0.000001 2 6 0 0.000000 1.394690 -0.000004 3 6 0 0.000000 -1.394691 -0.000003 4 6 0 1.207836 0.697344 0.000001 5 6 0 -1.207837 0.697345 -0.000005 6 6 0 -1.207837 -0.697344 0.000000 7 6 0 1.207837 -0.697346 -0.000003 8 1 0 2.138427 1.234623 0.000008 9 1 0 -2.138429 1.234622 0.000000 10 1 0 -2.138429 -1.234621 0.000009 11 1 0 2.138430 -1.234622 0.000000 12 1 0 0.000001 -2.469246 -0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.074555 0.000000 3 C 3.863936 2.789381 0.000000 4 C 2.144411 1.394690 2.415674 0.000000 5 C 2.144412 1.394690 2.415675 2.415673 0.000000 6 C 3.389125 2.415674 1.394690 2.789378 1.394690 7 C 3.389124 2.415675 1.394690 1.394690 2.789380 8 H 2.469241 2.144409 3.389124 1.074555 3.389122 9 H 2.469248 2.144412 3.389124 3.389124 1.074555 10 H 4.276858 3.389123 2.144411 3.863933 2.144410 11 H 4.276857 3.389124 2.144413 2.144411 3.863935 12 H 4.938491 3.863936 1.074555 3.389124 3.389126 6 7 8 9 10 6 C 0.000000 7 C 2.415674 0.000000 8 H 3.863933 2.144412 0.000000 9 H 2.144410 3.863935 4.276856 0.000000 10 H 1.074554 3.389123 4.938488 2.469243 0.000000 11 H 3.389125 1.074555 2.469245 4.938490 4.276858 12 H 2.144413 2.144411 4.276858 4.276858 2.469247 11 12 11 H 0.000000 12 H 2.469246 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): 5.7130571 5.7130502 2.8565268 Leave Link 202 at Wed Apr 1 11:10:09 2009, MaxMem= 157286400 cpu: 0.1 (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 203.7792545391 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 11:10:10 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 5.105D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Wed Apr 1 11:10:12 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 1 11:10:13 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -231.150364049699 Leave Link 401 at Wed Apr 1 11:10:15 2009, MaxMem= 157286400 cpu: 0.6 (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 11:10:17 2009, MaxMem= 157286400 cpu: 0.8 (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-08 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. 2ND ORD PT ENERGY CV 0.000000 CU -0.000168 UV -0.000033 TOTAL -230.776436 ITN= 1 MaxIt= 64 E= -230.7762342562 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7764183201 DE=-1.84D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7764315897 DE=-1.33D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7764329928 DE=-1.40D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7764332044 DE=-2.12D-07 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.7764332390 DE=-3.46D-08 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.7764332449 DE=-5.88D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7764332459 ( 135) 0.9398271 ( 113) 0.1683221 ( 110)-0.1486875 ( 101)-0.1486875 ( 116)-0.1113186 ( 103)-0.1113186 ( 107) 0.0618853 ( 29)-0.0415802 ( 3)-0.0415802 ( 98)-0.0384730 ( 40)-0.0338589 ( 158)-0.0338589 ( 69) 0.0331290 ( 162)-0.0328464 ( 175)-0.0328464 ( 100) 0.0271865 ( 105) 0.0271865 ( 70) 0.0270588 ( 78) 0.0270588 ( 71)-0.0151988 ( 67) 0.0138451 ( 60) 0.0138451 ( 131) 0.0108788 ( 58) 0.0107042 ( 11) 0.0089763 ( 1) 0.0089763 ( 130) 0.0088825 ( 166)-0.0088825 ( 50)-0.0087399 ( 10)-0.0087399 ( 154) 0.0086476 ( 28)-0.0074218 ( 146) 0.0071454 ( 171) 0.0071454 ( 128)-0.0062809 ( 47) 0.0061801 ( 96)-0.0061148 ( 152)-0.0061148 ( 132) 0.0060834 ( 87)-0.0060599 ( 27) 0.0060599 ( 53) 0.0056433 ( 167)-0.0049671 ( 121)-0.0049671 ( 31)-0.0046998 ( 44) 0.0046077 ( 7)-0.0046077 ( 21) 0.0044859 ( 24) 0.0042850 ( 153)-0.0042179 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.102138D+00 2 -0.688217D-08 0.189920D+01 3 -0.198027D-07 -0.195386D-08 0.102138D+00 4 -0.321859D-08 0.139435D-07 -0.447303D-09 0.189920D+01 5 0.379394D-10 0.183402D-08 0.451300D-09 0.806551D-09 0.374182D-01 6 -0.156480D-08 0.578397D-10 -0.724767D-09 0.360331D-09 0.253699D-08 6 6 0.195990D+01 MCSCF converged. Leave Link 510 at Wed Apr 1 11:10:40 2009, MaxMem= 157286400 cpu: 21.2 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Apr 1 11:10:42 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l702.exe) TWLDRV: FMTGEN WAS CALLED 436702 TIMES. Leave Link 702 at Wed Apr 1 11:10:47 2009, MaxMem= 157286400 cpu: 3.9 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 878058 KCalc= 0 KAssym= 606801 Leave Link 703 at Wed Apr 1 11:11:01 2009, MaxMem= 157286400 cpu: 12.0 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 7.62818095D-08 1.22244955D-07 6.67122513D-06 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000179 0.000768974 -0.000000090 2 6 0.000000063 0.000939027 0.000000203 3 6 0.000000417 -0.000938801 0.000000205 4 6 0.000813556 0.000469821 -0.000000267 5 6 -0.000813711 0.000469548 0.000000763 6 6 -0.000812721 -0.000469871 -0.000000244 7 6 0.000813106 -0.000469349 0.000000326 8 1 0.000666255 0.000384333 -0.000000210 9 1 -0.000665949 0.000384658 -0.000000249 10 1 -0.000666503 -0.000384780 -0.000000316 11 1 0.000665921 -0.000384661 -0.000000115 12 1 -0.000000253 -0.000768898 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000939027 RMS 0.000495545 Leave Link 716 at Wed Apr 1 11:11:02 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001708446 RMS 0.000624450 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 8.32D-01 RLast= 6.13D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.02020 0.02020 0.02020 0.02020 0.02020 Eigenvalues --- 0.02020 0.02020 0.02020 0.02020 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.35678 0.35678 Eigenvalues --- 0.35678 0.35678 0.35678 0.36356 0.40728 Eigenvalues --- 0.40728 0.44772 0.44772 0.44772 0.51835 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.76594042D-07. Quartic linear search produced a step of -0.14595. Iteration 1 RMS(Cart)= 0.00195329 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03061 0.00077 0.00223 -0.00047 0.00176 2.03237 R2 2.63558 0.00171 0.00289 0.00028 0.00317 2.63875 R3 2.63558 0.00171 0.00289 0.00028 0.00317 2.63875 R4 2.63558 0.00171 0.00289 0.00028 0.00317 2.63875 R5 2.63558 0.00171 0.00289 0.00028 0.00317 2.63875 R6 2.03062 0.00077 0.00223 -0.00047 0.00176 2.03237 R7 2.63558 0.00171 0.00289 0.00028 0.00317 2.63875 R8 2.03061 0.00077 0.00223 -0.00047 0.00176 2.03237 R9 2.63558 0.00171 0.00289 0.00028 0.00317 2.63875 R10 2.03061 0.00077 0.00223 -0.00047 0.00176 2.03237 R11 2.03061 0.00077 0.00223 -0.00047 0.00176 2.03237 R12 2.03061 0.00077 0.00223 -0.00047 0.00176 2.03237 A1 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A4 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A5 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A6 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A8 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A10 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A11 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A12 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A13 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A14 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 A15 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A16 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A17 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A18 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D4 -3.14159 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D5 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D9 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D10 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D15 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D22 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001708 0.000450 NO RMS Force 0.000624 0.000300 NO Maximum Displacement 0.004927 0.001800 NO RMS Displacement 0.001953 0.001200 NO Predicted change in Energy=-2.072630D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 1 11:11:03 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 11:11:05 2009, MaxMem= 157286400 cpu: 0.1 (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 11:11:06 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 11:11:08 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 1 11:11:09 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed Apr 1 11:11:11 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 11:11:13 2009, MaxMem= 157286400 cpu: 0.8 (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-08 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. 2ND ORD PT ENERGY CV 0.000000 CU -0.000004 UV -0.000001 TOTAL -230.776454 ITN= 1 MaxIt= 64 E= -230.7764490247 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.7764531535 DE=-4.13D-06 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.7764534387 DE=-2.85D-07 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.7764534747 DE=-3.60D-08 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.7764534802 DE=-5.56D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7764534811 ( 135) 0.9394675 ( 113) 0.1688591 ( 110)-0.1491095 ( 101)-0.1491095 ( 116)-0.1116915 ( 103)-0.1116915 ( 107) 0.0618214 ( 29)-0.0416570 ( 3)-0.0416570 ( 98)-0.0386270 ( 40)-0.0337838 ( 158)-0.0337838 ( 69) 0.0332715 ( 162)-0.0329269 ( 175)-0.0329269 ( 100) 0.0272817 ( 105) 0.0272817 ( 70) 0.0272199 ( 78) 0.0272199 ( 71)-0.0153079 ( 67) 0.0139370 ( 60) 0.0139370 ( 131) 0.0109243 ( 58) 0.0107487 ( 11) 0.0090156 ( 1) 0.0090156 ( 130) 0.0089196 ( 166)-0.0089196 ( 50)-0.0087762 ( 10)-0.0087762 ( 154) 0.0086838 ( 28)-0.0074526 ( 146) 0.0071813 ( 171) 0.0071813 ( 128)-0.0063071 ( 47) 0.0062057 ( 96)-0.0061404 ( 152)-0.0061404 ( 132) 0.0061182 ( 87)-0.0060850 ( 27) 0.0060850 ( 53) 0.0056786 ( 167)-0.0049955 ( 121)-0.0049955 ( 31)-0.0047404 ( 44) 0.0046365 ( 7)-0.0046365 ( 21) 0.0045139 ( 24) 0.0043028 ( 153)-0.0042421 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.102725D+00 2 -0.481914D-09 0.189862D+01 3 -0.182809D-07 -0.774663D-09 0.102725D+00 4 -0.549076D-09 0.166087D-07 0.959009D-10 0.189862D+01 5 -0.671768D-10 0.253017D-09 0.340025D-10 0.121929D-09 0.376864D-01 6 -0.309350D-09 -0.101727D-09 -0.120611D-09 0.656324D-11 0.110068D-09 6 6 0.195962D+01 MCSCF converged. Leave Link 510 at Wed Apr 1 11:11:31 2009, MaxMem= 157286400 cpu: 16.4 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Apr 1 11:11:32 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l702.exe) TWLDRV: FMTGEN WAS CALLED 435392 TIMES. Leave Link 702 at Wed Apr 1 11:11:38 2009, MaxMem= 157286400 cpu: 3.8 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral first derivatives, UseDBF=F. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 DPHNIX: FAST PASSES= 113562 RysSet: KIntrp= 877428 KCalc= 0 KAssym= 607431 Leave Link 703 at Wed Apr 1 11:11:51 2009, MaxMem= 157286400 cpu: 12.0 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 4.54881183D-08 5.21903143D-09-1.12757767D-06 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000064 0.000027843 0.000000076 2 6 0.000000053 -0.000047708 -0.000000119 3 6 0.000000120 0.000047678 -0.000000199 4 6 -0.000041258 -0.000023679 0.000000137 5 6 0.000041187 -0.000023810 -0.000000121 6 6 0.000041281 0.000023714 0.000000175 7 6 -0.000041294 0.000023862 -0.000000159 8 1 0.000024108 0.000013854 0.000000012 9 1 -0.000024045 0.000013985 0.000000028 10 1 -0.000024113 -0.000013924 0.000000009 11 1 0.000024079 -0.000013973 0.000000063 12 1 -0.000000051 -0.000027841 0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047708 RMS 0.000022524 Leave Link 716 at Wed Apr 1 11:11:52 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027845 RMS 0.000011387 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 9.76D-01 RLast= 8.88D-03 DXMaxT set to 3.00D-01 Eigenvalues --- 0.02020 0.02020 0.02020 0.02020 0.02020 Eigenvalues --- 0.02020 0.02020 0.02020 0.02020 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.35678 0.35678 Eigenvalues --- 0.35678 0.35678 0.35678 0.36166 0.40736 Eigenvalues --- 0.40736 0.44772 0.44772 0.44772 0.53375 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.80629158D-08. Quartic linear search produced a step of -0.00205. Iteration 1 RMS(Cart)= 0.00001875 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03237 0.00003 0.00000 0.00008 0.00008 2.03245 R2 2.63875 -0.00002 -0.00001 -0.00004 -0.00004 2.63871 R3 2.63875 -0.00002 -0.00001 -0.00004 -0.00004 2.63871 R4 2.63875 -0.00002 -0.00001 -0.00004 -0.00004 2.63871 R5 2.63875 -0.00002 -0.00001 -0.00004 -0.00004 2.63871 R6 2.03237 0.00003 0.00000 0.00008 0.00008 2.03245 R7 2.63875 -0.00002 -0.00001 -0.00004 -0.00004 2.63871 R8 2.03237 0.00003 0.00000 0.00008 0.00008 2.03245 R9 2.63875 -0.00002 -0.00001 -0.00004 -0.00004 2.63871 R10 2.03237 0.00003 0.00000 0.00008 0.00008 2.03245 R11 2.03237 0.00003 0.00000 0.00008 0.00008 2.03245 R12 2.03237 0.00003 0.00000 0.00008 0.00008 2.03245 A1 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 A5 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A6 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 A7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A8 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A10 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A11 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A12 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A13 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A14 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A15 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 A16 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 A17 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A18 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000042 0.001800 YES RMS Displacement 0.000019 0.001200 YES Predicted change in Energy=-9.117445D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0755 -DE/DX = 0.0 ! ! R2 R(2,4) 1.3964 -DE/DX = 0.0 ! ! R3 R(2,5) 1.3964 -DE/DX = 0.0 ! ! R4 R(3,6) 1.3964 -DE/DX = 0.0 ! ! R5 R(3,7) 1.3964 -DE/DX = 0.0 ! ! R6 R(3,12) 1.0755 -DE/DX = 0.0 ! ! R7 R(4,7) 1.3964 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0755 -DE/DX = 0.0 ! ! R9 R(5,6) 1.3964 -DE/DX = 0.0 ! ! R10 R(5,9) 1.0755 -DE/DX = 0.0 ! ! R11 R(6,10) 1.0755 -DE/DX = 0.0 ! ! R12 R(7,11) 1.0755 -DE/DX = 0.0 ! ! A1 A(1,2,4) 120.0 -DE/DX = 0.0 ! ! A2 A(1,2,5) 120.0 -DE/DX = 0.0 ! ! A3 A(4,2,5) 120.0 -DE/DX = 0.0 ! ! A4 A(6,3,7) 120.0 -DE/DX = 0.0 ! ! A5 A(6,3,12) 120.0 -DE/DX = 0.0 ! ! A6 A(7,3,12) 120.0 -DE/DX = 0.0 ! ! A7 A(2,4,7) 120.0 -DE/DX = 0.0 ! ! A8 A(2,4,8) 120.0 -DE/DX = 0.0 ! ! A9 A(7,4,8) 120.0 -DE/DX = 0.0 ! ! A10 A(2,5,6) 120.0 -DE/DX = 0.0 ! ! A11 A(2,5,9) 120.0 -DE/DX = 0.0 ! ! A12 A(6,5,9) 120.0 -DE/DX = 0.0 ! ! A13 A(3,6,5) 120.0 -DE/DX = 0.0 ! ! A14 A(3,6,10) 120.0 -DE/DX = 0.0 ! ! A15 A(5,6,10) 120.0 -DE/DX = 0.0 ! ! A16 A(3,7,4) 120.0 -DE/DX = 0.0 ! ! A17 A(3,7,11) 120.0 -DE/DX = 0.0 ! ! A18 A(4,7,11) 120.0 -DE/DX = 0.0 ! ! D1 D(1,2,4,7) 180.0 -DE/DX = 0.0 ! ! D2 D(1,2,4,8) 0.0001 -DE/DX = 0.0 ! ! D3 D(5,2,4,7) 0.0 -DE/DX = 0.0 ! ! D4 D(5,2,4,8) -180.0 -DE/DX = 0.0 ! ! D5 D(1,2,5,6) -180.0001 -DE/DX = 0.0 ! ! D6 D(1,2,5,9) -0.0001 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 0.0 -DE/DX = 0.0 ! ! D8 D(4,2,5,9) 180.0 -DE/DX = 0.0 ! ! D9 D(7,3,6,5) -0.0001 -DE/DX = 0.0 ! ! D10 D(7,3,6,10) -180.0 -DE/DX = 0.0 ! ! D11 D(12,3,6,5) -179.9999 -DE/DX = 0.0 ! ! D12 D(12,3,6,10) 0.0002 -DE/DX = 0.0 ! ! D13 D(6,3,7,4) 0.0 -DE/DX = 0.0 ! ! D14 D(6,3,7,11) 180.0001 -DE/DX = 0.0 ! ! D15 D(12,3,7,4) -180.0002 -DE/DX = 0.0 ! ! D16 D(12,3,7,11) 0.0 -DE/DX = 0.0 ! ! D17 D(2,4,7,3) 0.0001 -DE/DX = 0.0 ! ! D18 D(2,4,7,11) -180.0 -DE/DX = 0.0 ! ! D19 D(8,4,7,3) 180.0 -DE/DX = 0.0 ! ! D20 D(8,4,7,11) -0.0001 -DE/DX = 0.0 ! ! D21 D(2,5,6,3) 0.0001 -DE/DX = 0.0 ! ! D22 D(2,5,6,10) 180.0 -DE/DX = 0.0 ! ! D23 D(9,5,6,3) -180.0 -DE/DX = 0.0 ! ! D24 D(9,5,6,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 8 0.016 Angstoms. Leave Link 103 at Wed Apr 1 11:11:54 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 11:11:55 2009, MaxMem= 157286400 cpu: 0.1 (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 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3PY 0.21661 71 3PZ 0.44934 72 4XX 0.02869 73 4YY 0.02244 74 4ZZ -0.01807 75 4XY 0.01684 76 4XZ 0.00352 77 4YZ 0.00573 78 7 C 1S 1.99657 79 2S 0.66693 80 2PX 0.73113 81 2PY 0.73996 82 2PZ 0.54141 83 3S 0.49037 84 3PX 0.30372 85 3PY 0.21661 86 3PZ 0.44934 87 4XX 0.02869 88 4YY 0.02244 89 4ZZ -0.01807 90 4XY 0.01684 91 4XZ 0.00352 92 4YZ 0.00573 93 8 H 1S 0.52994 94 2S 0.27485 95 9 H 1S 0.52994 96 2S 0.27485 97 10 H 1S 0.52994 98 2S 0.27485 99 11 H 1S 0.52994 100 2S 0.27485 101 12 H 1S 0.52994 102 2S 0.27485 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.480666 0.385027 0.000159 -0.031347 -0.031347 0.002581 2 C 0.385027 4.923786 -0.028285 0.532505 0.532505 -0.046480 3 C 0.000159 -0.028285 4.923786 -0.046480 -0.046480 0.532505 4 C -0.031347 0.532505 -0.046480 4.923786 -0.046480 -0.028285 5 C -0.031347 0.532505 -0.046480 -0.046480 4.923786 0.532505 6 C 0.002581 -0.046480 0.532505 -0.028285 0.532505 4.923786 7 C 0.002581 -0.046480 0.532505 0.532505 -0.028285 -0.046480 8 H -0.001658 -0.031347 0.002581 0.385027 0.002581 0.000159 9 H -0.001658 -0.031347 0.002581 0.002581 0.385027 -0.031347 10 H -0.000110 0.002581 -0.031347 0.000159 -0.031347 0.385027 11 H -0.000110 0.002581 -0.031347 -0.031347 0.000159 0.002581 12 H 0.000010 0.000159 0.385027 0.002581 0.002581 -0.031347 7 8 9 10 11 12 1 H 0.002581 -0.001658 -0.001658 -0.000110 -0.000110 0.000010 2 C -0.046480 -0.031347 -0.031347 0.002581 0.002581 0.000159 3 C 0.532505 0.002581 0.002581 -0.031347 -0.031347 0.385027 4 C 0.532505 0.385027 0.002581 0.000159 -0.031347 0.002581 5 C -0.028285 0.002581 0.385027 -0.031347 0.000159 0.002581 6 C -0.046480 0.000159 -0.031347 0.385027 0.002581 -0.031347 7 C 4.923786 -0.031347 0.000159 0.002581 0.385027 -0.031347 8 H -0.031347 0.480666 -0.000110 0.000010 -0.001658 -0.000110 9 H 0.000159 -0.000110 0.480666 -0.001658 0.000010 -0.000110 10 H 0.002581 0.000010 -0.001658 0.480666 -0.000110 -0.001658 11 H 0.385027 -0.001658 0.000010 -0.000110 0.480666 -0.001658 12 H -0.031347 -0.000110 -0.000110 -0.001658 -0.001658 0.480666 Mulliken atomic charges: 1 1 H 0.195206 2 C -0.195206 3 C -0.195206 4 C -0.195206 5 C -0.195206 6 C -0.195206 7 C -0.195206 8 H 0.195206 9 H 0.195206 10 H 0.195206 11 H 0.195206 12 H 0.195206 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): = 457.8243 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= -31.6264 YY= -31.6264 ZZ= -39.2917 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5551 YY= 2.5551 ZZ= -5.1102 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= -267.2892 YYYY= -267.2892 ZZZZ= -41.6337 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -89.0964 XXZZ= -61.1769 YYZZ= -61.1769 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.035447864181D+02 E-N=-1.888735473119D+03 KE= 4.611626909941D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O 0.00000 15.98621 2 O 0.00000 16.00898 3 O 0.00000 15.99341 4 O 0.00000 16.01936 5 O 0.00000 16.00898 6 O 0.00000 15.99341 7 O 0.00000 1.44913 8 O 0.00000 1.55769 9 O 0.00000 1.55769 10 O 0.00000 1.42571 11 O 0.00000 1.42571 12 O 0.00000 0.92437 13 O 0.00000 1.25877 14 O 0.00000 1.43680 15 O 0.00000 1.18690 16 O 0.00000 1.18690 17 O 0.00000 1.37786 18 O 0.00000 1.37786 19 O 0.00000 1.65182 20 O 0.00000 1.06750 21 O 0.00000 1.65182 22 V 0.00000 1.06750 23 V 0.00000 2.15358 24 V 0.00000 0.89597 25 V 0.00000 0.81178 26 V 0.00000 0.82144 27 V 0.00000 0.82144 28 V 0.00000 1.00666 29 V 0.00000 1.00666 30 V 0.00000 1.29084 31 V 0.00000 1.62178 32 V 0.00000 1.82744 33 V 0.00000 2.84441 34 V 0.00000 1.46204 35 V 0.00000 2.53704 36 V 0.00000 1.54178 37 V 0.00000 2.86583 38 V 0.00000 2.86583 39 V 0.00000 2.58698 40 V 0.00000 1.50302 41 V 0.00000 2.96674 42 V 0.00000 2.02757 43 V 0.00000 1.82744 44 V 0.00000 3.27651 45 V 0.00000 1.89187 46 V 0.00000 2.11270 47 V 0.00000 1.29084 48 V 0.00000 2.73016 49 V 0.00000 2.07761 50 V 0.00000 2.72266 51 V 0.00000 2.54600 52 V 0.00000 2.54702 53 V 0.00000 2.07761 54 V 0.00000 2.35106 55 V 0.00000 3.05756 56 V 0.00000 2.54600 57 V 0.00000 1.89187 58 V 0.00000 2.54702 59 V 0.00000 2.72266 60 V 0.00000 1.33266 61 V 0.00000 1.72794 62 V 0.00000 2.11270 63 V 0.00000 2.35106 64 V 0.00000 2.53704 65 V 0.00000 0.90599 66 V 0.00000 1.33266 67 V 0.00000 2.93082 68 V 0.00000 10.14491 69 V 0.00000 3.50254 70 V 0.00000 3.67157 71 V 0.00000 3.58680 72 V 0.00000 3.33936 73 V 0.00000 5.21083 74 V 0.00000 3.53070 75 V 0.00000 10.18287 76 V 0.00000 10.20311 77 V 0.00000 2.67026 78 V 0.00000 2.69609 79 V 0.00000 10.43037 80 V 0.00000 4.10451 81 V 0.00000 4.47057 82 V 0.00000 4.59644 83 V 0.00000 3.50254 84 V 0.00000 3.67157 85 V 0.00000 3.56207 86 V 0.00000 4.10451 87 V 0.00000 10.20311 88 V 0.00000 4.22972 89 V 0.00000 3.58680 90 V 0.00000 2.53198 91 V 0.00000 10.14491 92 V 0.00000 4.99428 93 V 0.00000 4.47057 94 V 0.00000 4.59644 95 V 0.00000 3.56207 96 V 0.00000 3.25208 97 V 0.00000 2.67026 98 V 0.00000 2.39638 99 V 0.00000 3.92577 100 V 0.00000 3.16908 101 V 0.00000 2.69609 102 V 0.00000 3.33936 Total kinetic energy from orbitals= 2.330937792782D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Apr 1 11:11:57 2009, MaxMem= 157286400 cpu: 0.4 (Enter /apps/gaussian/g03_e01/g03/l9999.exe) 1\1\GINC-CX1-3-1-2\FOpt\CASSCF\6-31G(d)\C6H6\ALASORO\01-Apr-2009\0\\#p CAS(6,6)/6-31G(d) Guess=read Opt Pop=Full Nosymm\\S0 Benzene\\0,1\H,0 .0000006878,2.4718527776,-0.0000009873\C,-0.0000000045,1.3963676926,0. 0000002004\C,-0.0000001398,-1.3963677098,0.0000006835\C,1.2092897161,0 .6981835928,-0.0000000034\C,-1.2092898209,0.6981839151,0.0000003806\C, -1.2092898219,-0.6981836542,-0.0000001721\C,1.2092898054,-0.6981839654 ,0.0000008895\H,2.1406869807,1.2359265055,-0.000000044\H,-2.1406876394 ,1.2359258281,0.000000325\H,-2.1406873056,-1.2359260724,-0.0000000498\ H,2.1406874483,-1.2359261095,-0.0000000633\H,0.0000000938,-2.471852800 4,-0.000001159\\Version=EM64L-G03RevE.01\HF=-230.7764535\RMSD=0.000e+0 0\RMSF=2.252e-05\Thermal=0.\Dipole=0.,0.,-0.0000011\PG=C01 [X(C6H6)]\\ @ A SUCCESSFUL PURSUIT OF SCIENCE MAKES A MAN THE BENEFACTOR OF ALL MANKIND OF EVERY AGE. -- JOSEPH PRIESTLEY, "EXPERIMENTS AND OBSERVATIONS ON DIFFERENT KINDS OF AIR", 1774 Job cpu time: 0 days 0 hours 3 minutes 7.6 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 03 at Wed Apr 1 11:11:59 2009.