Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Initial command: /apps/gaussian/g03_e01/g03/l1.exe /tmp/pbs.2450553.cx1/Gau-19492.inp -scrdir=/tmp/pbs.2450553.cx1/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 19493. 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 3-Apr-2009 ****************************************** %chk=/work/alasoro/benzene/benz_cas_s0_nonpln_dist_631g %mem=1200mb ----------------------------------------------------------------- #p CAS(6,6)/6-31G(d) Opt Guess=read freq Pop=Full Nosymm scfcon=7 ----------------------------------------------------------------- 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=2,6=7,17=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=2,6=7,17=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 Fri Apr 3 10:16:08 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l101.exe) -- S0 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 1 0.45437 1.65528 -1.30126 6 0.24943 0.99714 -0.46367 6 -0.08173 -1.39962 -0.06921 6 1.12241 0.81511 0.68799 6 -1.18561 0.62621 -0.11689 6 -1.31476 -0.74826 0.06294 6 0.98875 -0.3792 -0.2253 1 2.0255 1.35997 0.89959 1 -1.96004 1.36423 0.10597 1 -2.23884 -1.24138 0.30852 1 1.8831 -0.62504 -0.78498 1 0.08243 -2.47444 -0.0987 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 Fri Apr 3 10:16:09 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) 1.0848 estimate D2E/DX2 ! ! R2 R(2,4) 1.4566 estimate D2E/DX2 ! ! R3 R(2,5) 1.5222 estimate D2E/DX2 ! ! R4 R(2,7) 1.5804 estimate D2E/DX2 ! ! R5 R(3,6) 1.4007 estimate D2E/DX2 ! ! R6 R(3,7) 1.4871 estimate D2E/DX2 ! ! R7 R(3,12) 1.0877 estimate D2E/DX2 ! ! R8 R(4,7) 1.5094 estimate D2E/DX2 ! ! R9 R(4,8) 1.0757 estimate D2E/DX2 ! ! R10 R(5,6) 1.3922 estimate D2E/DX2 ! ! R11 R(5,9) 1.0927 estimate D2E/DX2 ! ! R12 R(6,10) 1.0758 estimate D2E/DX2 ! ! R13 R(7,11) 1.0833 estimate D2E/DX2 ! ! A1 A(1,2,4) 124.9667 estimate D2E/DX2 ! ! A2 A(1,2,5) 120.123 estimate D2E/DX2 ! ! A3 A(1,2,7) 123.8101 estimate D2E/DX2 ! ! A4 A(4,2,5) 110.7591 estimate D2E/DX2 ! ! A5 A(5,2,7) 101.2114 estimate D2E/DX2 ! ! A6 A(6,3,7) 108.9332 estimate D2E/DX2 ! ! A7 A(6,3,12) 126.5074 estimate D2E/DX2 ! ! A8 A(7,3,12) 124.511 estimate D2E/DX2 ! ! A9 A(2,4,8) 126.5395 estimate D2E/DX2 ! ! A10 A(7,4,8) 126.4493 estimate D2E/DX2 ! ! A11 A(2,5,6) 110.944 estimate D2E/DX2 ! ! A12 A(2,5,9) 123.3661 estimate D2E/DX2 ! ! A13 A(6,5,9) 125.0794 estimate D2E/DX2 ! ! A14 A(3,6,5) 111.4231 estimate D2E/DX2 ! ! A15 A(3,6,10) 124.367 estimate D2E/DX2 ! ! A16 A(5,6,10) 124.1732 estimate D2E/DX2 ! ! A17 A(2,7,3) 106.0608 estimate D2E/DX2 ! ! A18 A(2,7,11) 120.3921 estimate D2E/DX2 ! ! A19 A(3,7,4) 122.8988 estimate D2E/DX2 ! ! A20 A(3,7,11) 119.524 estimate D2E/DX2 ! ! A21 A(4,7,11) 114.7749 estimate D2E/DX2 ! ! D1 D(1,2,4,8) 5.6237 estimate D2E/DX2 ! ! D2 D(5,2,4,8) -151.3037 estimate D2E/DX2 ! ! D3 D(1,2,5,6) 131.6512 estimate D2E/DX2 ! ! D4 D(1,2,5,9) -56.9078 estimate D2E/DX2 ! ! D5 D(4,2,5,6) -70.1445 estimate D2E/DX2 ! ! D6 D(4,2,5,9) 101.2964 estimate D2E/DX2 ! ! D7 D(7,2,5,6) -8.7786 estimate D2E/DX2 ! ! D8 D(7,2,5,9) 162.6624 estimate D2E/DX2 ! ! D9 D(1,2,7,3) -126.8999 estimate D2E/DX2 ! ! D10 D(1,2,7,11) 12.8607 estimate D2E/DX2 ! ! D11 D(5,2,7,3) 11.5605 estimate D2E/DX2 ! ! D12 D(5,2,7,11) 151.3211 estimate D2E/DX2 ! ! D13 D(7,3,6,5) 5.6409 estimate D2E/DX2 ! ! D14 D(7,3,6,10) -172.2313 estimate D2E/DX2 ! ! D15 D(12,3,6,5) -171.9083 estimate D2E/DX2 ! ! D16 D(12,3,6,10) 10.2195 estimate D2E/DX2 ! ! D17 D(6,3,7,2) -10.996 estimate D2E/DX2 ! ! D18 D(6,3,7,4) 48.7835 estimate D2E/DX2 ! ! D19 D(6,3,7,11) -151.1769 estimate D2E/DX2 ! ! D20 D(12,3,7,2) 166.6135 estimate D2E/DX2 ! ! D21 D(12,3,7,4) -133.607 estimate D2E/DX2 ! ! D22 D(12,3,7,11) 26.4326 estimate D2E/DX2 ! ! D23 D(8,4,7,3) 154.2864 estimate D2E/DX2 ! ! D24 D(8,4,7,11) -6.6175 estimate D2E/DX2 ! ! D25 D(2,5,6,3) 2.492 estimate D2E/DX2 ! ! D26 D(2,5,6,10) -179.6308 estimate D2E/DX2 ! ! D27 D(9,5,6,3) -168.7717 estimate D2E/DX2 ! ! D28 D(9,5,6,10) 9.1054 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 72 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Apr 3 10:16:10 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 0.454374 1.655280 -1.301259 2 6 0 0.249425 0.997144 -0.463668 3 6 0 -0.081732 -1.399622 -0.069210 4 6 0 1.122408 0.815111 0.687993 5 6 0 -1.185613 0.626205 -0.116889 6 6 0 -1.314756 -0.748259 0.062938 7 6 0 0.988748 -0.379202 -0.225300 8 1 0 2.025501 1.359971 0.899585 9 1 0 -1.960042 1.364233 0.105966 10 1 0 -2.238839 -1.241381 0.308523 11 1 0 1.883097 -0.625041 -0.784976 12 1 0 0.082429 -2.474438 -0.098702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.084761 0.000000 3 C 3.337331 2.451479 0.000000 4 C 2.260371 1.456557 2.632176 0.000000 5 C 2.269644 1.522230 2.307553 2.451628 0.000000 6 C 3.281441 2.402167 1.400744 2.962193 1.392181 7 C 2.362702 1.580426 1.487128 1.509421 2.398008 8 H 2.720177 2.268160 3.604767 1.075742 3.447156 9 H 2.809697 2.311056 3.346286 3.184617 1.092744 10 H 4.270297 3.434928 2.195640 3.958679 2.185895 11 H 2.740011 2.324566 2.229989 2.195979 3.380671 12 H 4.317297 3.494706 1.087680 3.538584 3.349962 6 7 8 9 10 6 C 0.000000 7 C 2.350620 0.000000 8 H 4.037565 2.316235 0.000000 9 H 2.209269 3.441608 4.063792 0.000000 10 H 1.075830 3.383140 5.030008 2.628304 0.000000 11 H 3.310650 1.083298 2.607354 4.418224 4.308825 12 H 2.226645 2.286363 4.413026 4.353042 2.659802 11 12 11 H 0.000000 12 H 2.670889 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): 7.0370735 4.7793036 3.2914022 Leave Link 202 at Fri Apr 3 10:16:12 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 206.1067983091 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 Fri Apr 3 10:16:13 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.705D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri Apr 3 10:16:14 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 3 10:16:16 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the checkpoint file: /work/alasoro/benzene/benz_cas_s0_nonpln_dist_631g.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Apr 3 10:16:17 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 Fri Apr 3 10:16:20 2009, MaxMem= 157286400 cpu: 1.5 (Enter /apps/gaussian/g03_e01/g03/l510.exe) Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-07 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 -0.005511 CU -0.005863 UV -0.005275 TOTAL -230.580086 ITN= 1 MaxIt= 64 E= -230.5634370381 DE=-2.31D+02 Acc= 1.00D-07 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5824867259 DE=-1.90D-02 Acc= 1.00D-07 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5885241540 DE=-6.04D-03 Acc= 1.00D-07 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5908555164 DE=-2.33D-03 Acc= 1.00D-07 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5917483944 DE=-8.93D-04 Acc= 1.00D-07 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5921594564 DE=-4.11D-04 Acc= 1.00D-07 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5923363183 DE=-1.77D-04 Acc= 1.00D-07 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5924200546 DE=-8.37D-05 Acc= 1.00D-07 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5924629257 DE=-4.29D-05 Acc= 1.00D-07 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5924853705 DE=-2.24D-05 Acc= 1.00D-07 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5924972680 DE=-1.19D-05 Acc= 1.00D-07 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5925036246 DE=-6.36D-06 Acc= 1.00D-07 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5925070392 DE=-3.41D-06 Acc= 1.00D-07 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5925088806 DE=-1.84D-06 Acc= 1.00D-07 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5925098763 DE=-9.96D-07 Acc= 1.00D-07 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5925104158 DE=-5.40D-07 Acc= 1.00D-07 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5925107087 DE=-2.93D-07 Acc= 1.00D-07 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5925108678 DE=-1.59D-07 Acc= 1.00D-07 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5925109543 DE=-8.65D-08 Acc= 1.00D-07 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5925110014 ( 110) 0.8057925 ( 135)-0.5166804 ( 147)-0.2179401 ( 146)-0.1167719 ( 11)-0.0883195 ( 162) 0.0816805 ( 29) 0.0569257 ( 41) 0.0255161 ( 102) 0.0182210 ( 74)-0.0180045 ( 40)-0.0178887 ( 33)-0.0166444 ( 116) 0.0158648 ( 28) 0.0155403 ( 129)-0.0145048 ( 31) 0.0131344 ( 175)-0.0115985 ( 123) 0.0110410 ( 62) 0.0107747 ( 32)-0.0105864 ( 12)-0.0095474 ( 87)-0.0094700 ( 55)-0.0093938 ( 60)-0.0092484 ( 42)-0.0087919 ( 134) 0.0087439 ( 96) 0.0081849 ( 157)-0.0079911 ( 6) 0.0078887 ( 115)-0.0076197 ( 72) 0.0070080 ( 56)-0.0068241 ( 61) 0.0062789 ( 155)-0.0062744 ( 140)-0.0062276 ( 105) 0.0060729 ( 113) 0.0059727 ( 163)-0.0054741 ( 106)-0.0049648 ( 70) 0.0048211 ( 143)-0.0048005 ( 68)-0.0047122 ( 54) 0.0047059 ( 112)-0.0045256 ( 107) 0.0041424 ( 23) 0.0040566 ( 73) 0.0040564 ( 3)-0.0038915 ( 78)-0.0038654 ( 161)-0.0038285 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.139442D+01 2 0.603496D-04 0.605726D+00 3 0.154707D-05 -0.415585D-05 0.275967D-01 4 0.460480D-05 -0.971348D-05 -0.293071D-05 0.190817D+01 5 -0.381127D-05 0.424256D-05 -0.214929D-06 -0.274226D-05 0.913913D-01 6 0.140589D-06 0.180610D-04 -0.136167D-04 0.828871D-06 0.456614D-05 6 6 0.197269D+01 MCSCF converged. Leave Link 510 at Fri Apr 3 10:16:55 2009, MaxMem= 157286400 cpu: 34.4 (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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0.01783 43 4YY 0.00776 44 4ZZ 0.00542 45 4XY 0.01012 46 4XZ 0.00767 47 4YZ 0.01131 48 5 C 1S 1.99665 49 2S 0.66478 50 2PX 0.66091 51 2PY 0.72817 52 2PZ 0.56224 53 3S 0.53819 54 3PX 0.28328 55 3PY 0.25224 56 3PZ 0.43270 57 4XX 0.02219 58 4YY 0.02656 59 4ZZ -0.01517 60 4XY 0.01541 61 4XZ 0.00374 62 4YZ 0.00631 63 6 C 1S 1.99655 64 2S 0.66636 65 2PX 0.72402 66 2PY 0.72637 67 2PZ 0.55868 68 3S 0.50123 69 3PX 0.29947 70 3PY 0.20897 71 3PZ 0.44984 72 4XX 0.02889 73 4YY 0.02003 74 4ZZ -0.01608 75 4XY 0.01533 76 4XZ 0.00522 77 4YZ 0.00716 78 7 C 1S 1.99674 79 2S 0.63556 80 2PX 0.71026 81 2PY 0.64185 82 2PZ 0.67152 83 3S 0.58362 84 3PX 0.35659 85 3PY 0.19914 86 3PZ 0.39304 87 4XX 0.02157 88 4YY 0.01868 89 4ZZ -0.00073 90 4XY 0.01381 91 4XZ 0.01022 92 4YZ 0.01217 93 8 H 1S 0.52212 94 2S 0.29844 95 9 H 1S 0.51784 96 2S 0.28731 97 10 H 1S 0.52700 98 2S 0.27863 99 11 H 1S 0.52329 100 2S 0.28120 101 12 H 1S 0.51911 102 2S 0.28187 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.499124 0.383320 0.002915 -0.029173 -0.030412 0.002002 2 C 0.383320 5.173653 -0.055739 0.248480 0.369803 -0.070416 3 C 0.002915 -0.055739 5.065292 -0.044950 -0.086290 0.535098 4 C -0.029173 0.248480 -0.044950 5.425307 -0.021024 -0.005810 5 C -0.030412 0.369803 -0.086290 -0.021024 5.112806 0.544729 6 C 0.002002 -0.070416 0.535098 -0.005810 0.544729 4.926051 7 C -0.010113 0.244269 0.389106 0.227605 -0.070902 -0.064725 8 H -0.002593 -0.029907 0.001161 0.375115 0.002400 0.000103 9 H 0.000016 -0.030727 0.002977 0.000896 0.380628 -0.028858 10 H -0.000079 0.003839 -0.029163 -0.000514 -0.030374 0.380075 11 H -0.002206 -0.017506 -0.020945 -0.023302 0.003762 0.002076 12 H -0.000009 0.002445 0.381571 0.000930 0.003097 -0.028288 7 8 9 10 11 12 1 H -0.010113 -0.002593 0.000016 -0.000079 -0.002206 -0.000009 2 C 0.244269 -0.029907 -0.030727 0.003839 -0.017506 0.002445 3 C 0.389106 0.001161 0.002977 -0.029163 -0.020945 0.381571 4 C 0.227605 0.375115 0.000896 -0.000514 -0.023302 0.000930 5 C -0.070902 0.002400 0.380628 -0.030374 0.003762 0.003097 6 C -0.064725 0.000103 -0.028858 0.380075 0.002076 -0.028288 7 C 5.214682 -0.024070 0.003158 0.004018 0.381359 -0.030342 8 H -0.024070 0.499486 -0.000017 0.000010 -0.001134 0.000006 9 H 0.003158 -0.000017 0.477398 -0.000211 -0.000038 -0.000078 10 H 0.004018 0.000010 -0.000211 0.478245 -0.000090 -0.000129 11 H 0.381359 -0.001134 -0.000038 -0.000090 0.482919 -0.000404 12 H -0.030342 0.000006 -0.000078 -0.000129 -0.000404 0.472180 Mulliken atomic charges: 1 1 H 0.187208 2 C -0.221513 3 C -0.141032 4 C -0.153560 5 C -0.178222 6 C -0.192037 7 C -0.264045 8 H 0.179441 9 H 0.194854 10 H 0.194374 11 H 0.195510 12 H 0.199021 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C -0.034305 3 C 0.057989 4 C 0.025881 5 C 0.016632 6 C 0.002337 7 C -0.068536 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): = 434.2302 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1969 Y= 0.1158 Z= -0.5997 Tot= 0.6417 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.5528 YY= -33.0417 ZZ= -38.3827 XY= 0.4720 XZ= -1.4940 YZ= -0.3446 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1063 YY= 1.6174 ZZ= -3.7236 XY= 0.4720 XZ= -1.4940 YZ= -0.3446 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1740 YYY= -3.1285 ZZZ= 1.5662 XYY= 0.5080 XXY= 2.1857 XXZ= 2.2861 XZZ= 2.4680 YZZ= 2.2191 YYZ= 0.2901 XYZ= 1.5901 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -256.5693 YYYY= -230.1146 ZZZZ= -81.1431 XXXY= -17.0587 XXXZ= -10.5600 YYYX= -23.3576 YYYZ= -3.0204 ZZZX= -7.4554 ZZZY= -4.1342 XXYY= -78.2857 XXZZ= -61.0997 YYZZ= -54.2034 XXYZ= 2.0432 YYXZ= -2.9177 ZZXY= -6.8008 N-N= 2.061067983091D+02 E-N=-1.898077297503D+03 KE= 4.605953983647D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O 0.00000 16.01486 2 O 0.00000 16.00767 3 O 0.00000 16.00555 4 O 0.00000 16.00847 5 O 0.00000 16.00394 6 O 0.00000 16.00288 7 O 0.00000 1.39944 8 O 0.00000 1.49881 9 O 0.00000 1.48034 10 O 0.00000 1.35164 11 O 0.00000 1.33457 12 O 0.00000 1.19729 13 O 0.00000 0.96384 14 O 0.00000 1.10319 15 O 0.00000 1.29377 16 O 0.00000 1.31027 17 O 0.00000 1.26007 18 O 0.00000 1.30118 19 O 0.00000 1.22117 20 O 0.00000 1.39594 21 O 0.00000 2.82850 22 V 0.00000 1.02029 23 V 0.00000 1.82621 24 V 0.00000 1.25812 25 V 0.00000 0.81205 26 V 0.00000 1.09848 27 V 0.00000 2.41326 28 V 0.00000 0.86997 29 V 0.00000 1.31142 30 V 0.00000 2.70644 31 V 0.00000 1.15959 32 V 0.00000 0.97011 33 V 0.00000 1.19742 34 V 0.00000 0.82219 35 V 0.00000 1.22834 36 V 0.00000 1.98687 37 V 0.00000 1.99322 38 V 0.00000 1.59592 39 V 0.00000 2.62720 40 V 0.00000 2.60766 41 V 0.00000 1.67451 42 V 0.00000 2.29268 43 V 0.00000 1.91762 44 V 0.00000 2.29871 45 V 0.00000 2.68705 46 V 0.00000 2.33779 47 V 0.00000 1.32473 48 V 0.00000 2.54063 49 V 0.00000 2.24294 50 V 0.00000 2.21276 51 V 0.00000 2.51242 52 V 0.00000 2.63386 53 V 0.00000 1.67146 54 V 0.00000 2.39020 55 V 0.00000 2.38385 56 V 0.00000 2.41077 57 V 0.00000 2.83287 58 V 0.00000 2.15669 59 V 0.00000 2.66514 60 V 0.00000 2.17501 61 V 0.00000 2.30203 62 V 0.00000 2.68499 63 V 0.00000 1.34715 64 V 0.00000 2.35008 65 V 0.00000 1.10289 66 V 0.00000 1.90583 67 V 0.00000 3.21894 68 V 0.00000 10.19119 69 V 0.00000 10.28263 70 V 0.00000 3.27657 71 V 0.00000 3.17987 72 V 0.00000 2.80247 73 V 0.00000 10.15017 74 V 0.00000 2.80256 75 V 0.00000 3.23412 76 V 0.00000 2.97064 77 V 0.00000 2.66460 78 V 0.00000 3.74902 79 V 0.00000 10.46295 80 V 0.00000 4.50945 81 V 0.00000 3.68831 82 V 0.00000 3.55734 83 V 0.00000 3.41579 84 V 0.00000 3.99993 85 V 0.00000 3.50345 86 V 0.00000 4.29313 87 V 0.00000 3.77275 88 V 0.00000 3.80183 89 V 0.00000 4.22286 90 V 0.00000 4.34388 91 V 0.00000 10.32452 92 V 0.00000 3.23970 93 V 0.00000 3.39019 94 V 0.00000 10.18673 95 V 0.00000 4.34328 96 V 0.00000 4.17139 97 V 0.00000 4.27383 98 V 0.00000 4.76136 99 V 0.00000 3.38194 100 V 0.00000 3.61250 101 V 0.00000 3.28767 102 V 0.00000 2.46000 Total kinetic energy from orbitals= 2.339668100613D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Apr 3 10:16:57 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Apr 3 10:16:58 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) TWLDRV: FMTGEN WAS CALLED 450593 TIMES. Leave Link 702 at Fri Apr 3 10:17:02 2009, MaxMem= 157286400 cpu: 2.8 (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= 901201 KCalc= 0 KAssym= 595229 Leave Link 703 at Fri Apr 3 10:17:11 2009, MaxMem= 157286400 cpu: 8.1 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 7.74717438D-02 4.55689930D-02-2.35925505D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000481530 -0.002358747 0.004067592 2 6 -0.004148801 -0.001923064 -0.000615123 3 6 0.003699564 -0.001505164 -0.000025216 4 6 -0.006886552 -0.003066178 -0.005980890 5 6 0.000176121 0.008009999 0.004938841 6 6 0.000223823 -0.001313183 -0.001421585 7 6 0.001557641 -0.000298385 -0.000106625 8 1 -0.000803970 -0.001229281 -0.000602534 9 1 0.010684900 -0.009018529 -0.003180995 10 1 0.000916300 0.000779224 0.000040211 11 1 -0.003477949 0.000171690 0.002599698 12 1 -0.001459546 0.011751618 0.000286627 ------------------------------------------------------------------- Cartesian Forces: Max 0.011751618 RMS 0.004136125 Leave Link 716 at Fri Apr 3 10:17:13 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014312513 RMS 0.003309847 Search for a local minimum. Step number 1 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.01079 0.01336 0.01518 0.01771 0.02138 Eigenvalues --- 0.02310 0.02774 0.03922 0.05116 0.09955 Eigenvalues --- 0.12201 0.15633 0.15967 0.15988 0.17496 Eigenvalues --- 0.18488 0.20307 0.22112 0.25593 0.29149 Eigenvalues --- 0.32601 0.33261 0.34497 0.35082 0.35425 Eigenvalues --- 0.35599 0.36503 0.36514 0.42585 0.45151 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.25764581D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01734585 RMS(Int)= 0.00015975 Iteration 2 RMS(Cart)= 0.00014548 RMS(Int)= 0.00007804 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04990 -0.00466 0.00000 -0.01308 -0.01308 2.03682 R2 2.75249 -0.00551 0.00000 -0.01717 -0.01726 2.73523 R3 2.87660 -0.00951 0.00000 -0.03248 -0.03249 2.84411 R4 2.98657 -0.00268 0.00000 -0.00790 -0.00794 2.97863 R5 2.64702 -0.00352 0.00000 -0.00676 -0.00675 2.64027 R6 2.81026 -0.00800 0.00000 -0.02281 -0.02279 2.78747 R7 2.05542 -0.01184 0.00000 -0.03354 -0.03354 2.02188 R8 2.85239 -0.00537 0.00000 -0.01742 -0.01730 2.83509 R9 2.03286 -0.00142 0.00000 -0.00385 -0.00385 2.02900 R10 2.63084 -0.00277 0.00000 -0.00572 -0.00572 2.62512 R11 2.06499 -0.01431 0.00000 -0.04122 -0.04122 2.02377 R12 2.03302 -0.00114 0.00000 -0.00309 -0.00309 2.02993 R13 2.04714 -0.00425 0.00000 -0.01188 -0.01188 2.03526 A1 2.18108 0.00157 0.00000 0.00123 0.00115 2.18223 A2 2.09654 0.00092 0.00000 0.01226 0.01203 2.10857 A3 2.16089 -0.00023 0.00000 0.00761 0.00749 2.16839 A4 1.93311 -0.00274 0.00000 -0.02417 -0.02425 1.90886 A5 1.76647 0.00029 0.00000 0.00392 0.00375 1.77022 A6 1.90124 0.00128 0.00000 0.00669 0.00664 1.90789 A7 2.20797 -0.00027 0.00000 -0.00108 -0.00107 2.20690 A8 2.17313 -0.00099 0.00000 -0.00537 -0.00535 2.16778 A9 2.20853 -0.00080 0.00000 0.00170 0.00175 2.21028 A10 2.20696 -0.00174 0.00000 -0.00830 -0.00829 2.19867 A11 1.93634 0.00099 0.00000 0.00136 0.00120 1.93754 A12 2.15315 -0.00133 0.00000 -0.00490 -0.00493 2.14821 A13 2.18305 0.00040 0.00000 0.00649 0.00647 2.18952 A14 1.94470 -0.00190 0.00000 -0.00903 -0.00918 1.93552 A15 2.17061 0.00118 0.00000 0.00569 0.00564 2.17626 A16 2.16723 0.00068 0.00000 0.00256 0.00251 2.16974 A17 1.85111 -0.00077 0.00000 -0.00798 -0.00803 1.84308 A18 2.10124 0.00073 0.00000 0.00929 0.00933 2.11057 A19 2.14499 -0.00276 0.00000 -0.00998 -0.01001 2.13498 A20 2.08609 0.00049 0.00000 0.00325 0.00326 2.08935 A21 2.00320 0.00225 0.00000 0.00579 0.00581 2.00901 D1 0.09815 -0.00013 0.00000 -0.01614 -0.01604 0.08211 D2 -2.64075 0.00045 0.00000 0.00998 0.00986 -2.63089 D3 2.29775 0.00009 0.00000 -0.00309 -0.00301 2.29474 D4 -0.99323 0.00062 0.00000 0.01803 0.01807 -0.97516 D5 -1.22425 -0.00024 0.00000 -0.03012 -0.03000 -1.25425 D6 1.76796 0.00030 0.00000 -0.00900 -0.00893 1.75903 D7 -0.15322 -0.00084 0.00000 -0.03172 -0.03187 -0.18509 D8 2.83899 -0.00030 0.00000 -0.01059 -0.01080 2.82819 D9 -2.21482 -0.00107 0.00000 -0.00926 -0.00927 -2.22410 D10 0.22446 -0.00040 0.00000 -0.00336 -0.00337 0.22109 D11 0.20177 0.00053 0.00000 0.02322 0.02330 0.22507 D12 2.64105 0.00120 0.00000 0.02913 0.02920 2.67025 D13 0.09845 -0.00039 0.00000 -0.01153 -0.01146 0.08699 D14 -3.00600 0.00045 0.00000 0.01114 0.01118 -2.99482 D15 -3.00037 -0.00079 0.00000 -0.01758 -0.01751 -3.01787 D16 0.17836 0.00005 0.00000 0.00509 0.00513 0.18350 D17 -0.19192 0.00001 0.00000 -0.00812 -0.00805 -0.19997 D18 0.85143 -0.00117 0.00000 -0.01493 -0.01487 0.83656 D19 -2.63853 -0.00078 0.00000 -0.01695 -0.01689 -2.65542 D20 2.90795 0.00042 0.00000 -0.00210 -0.00205 2.90590 D21 -2.33188 -0.00076 0.00000 -0.00890 -0.00887 -2.34075 D22 0.46134 -0.00037 0.00000 -0.01092 -0.01089 0.45045 D23 2.69281 -0.00040 0.00000 -0.00044 -0.00042 2.69239 D24 -0.11550 -0.00050 0.00000 0.00177 0.00180 -0.11370 D25 0.04349 0.00099 0.00000 0.02912 0.02914 0.07264 D26 -3.13515 0.00016 0.00000 0.00659 0.00668 -3.12847 D27 -2.94562 0.00062 0.00000 0.00875 0.00866 -2.93696 D28 0.15892 -0.00021 0.00000 -0.01378 -0.01380 0.14512 Item Value Threshold Converged? Maximum Force 0.014313 0.000450 NO RMS Force 0.003310 0.000300 NO Maximum Displacement 0.073235 0.001800 NO RMS Displacement 0.017385 0.001200 NO Predicted change in Energy=-1.144247D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Apr 3 10:17:14 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 0.446282 1.646421 -1.302185 2 6 0 0.242053 0.985992 -0.475223 3 6 0 -0.078471 -1.390556 -0.075067 4 6 0 1.098332 0.809631 0.678342 5 6 0 -1.172226 0.626654 -0.106669 6 6 0 -1.310938 -0.745830 0.057005 7 6 0 0.986309 -0.381164 -0.227341 8 1 0 1.998125 1.352937 0.897495 9 1 0 -1.921288 1.357966 0.119132 10 1 0 -2.233071 -1.235463 0.309641 11 1 0 1.883428 -0.629204 -0.769200 12 1 0 0.086464 -2.447384 -0.100930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.077841 0.000000 3 C 3.317290 2.431222 0.000000 4 C 2.246748 1.447422 2.606399 0.000000 5 C 2.255826 1.505039 2.294872 2.409390 0.000000 6 C 3.264672 2.386264 1.397172 2.934297 1.389152 7 C 2.357545 1.576223 1.475065 1.500268 2.385274 8 H 2.707941 2.258936 3.575596 1.073702 3.403962 9 H 2.776460 2.274129 3.314824 3.119534 1.070932 10 H 4.252313 3.417179 2.194163 3.926397 2.183159 11 H 2.743708 2.321507 2.215971 2.186778 3.369444 12 H 4.281556 3.457221 1.069933 3.498469 3.321753 6 7 8 9 10 6 C 0.000000 7 C 2.343326 0.000000 8 H 4.007635 2.301333 0.000000 9 H 2.191425 3.405692 3.995957 0.000000 10 H 1.074195 3.373808 4.994838 2.619041 0.000000 11 H 3.301544 1.077014 2.592279 4.383360 4.298489 12 H 2.207479 2.257203 4.369638 4.308153 2.649068 11 12 11 H 0.000000 12 H 2.642242 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): 7.1040923 4.8666761 3.3459740 Leave Link 202 at Fri Apr 3 10:17:16 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 207.5217181671 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 Fri Apr 3 10:17:17 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.620D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri Apr 3 10:17:18 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 3 10:17:19 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= -230.936729322728 Leave Link 401 at Fri Apr 3 10:17:21 2009, MaxMem= 157286400 cpu: 0.4 (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 Fri Apr 3 10:17:24 2009, MaxMem= 157286400 cpu: 1.5 (Enter /apps/gaussian/g03_e01/g03/l510.exe) Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-07 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 -0.000060 CU -0.000319 UV -0.000098 TOTAL -230.593486 ITN= 1 MaxIt= 64 E= -230.5930094699 DE=-2.31D+02 Acc= 1.00D-07 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5935548112 DE=-5.45D-04 Acc= 1.00D-07 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5936217083 DE=-6.69D-05 Acc= 1.00D-07 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5936376601 DE=-1.60D-05 Acc= 1.00D-07 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5936430574 DE=-5.40D-06 Acc= 1.00D-07 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5936451598 DE=-2.10D-06 Acc= 1.00D-07 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5936460548 DE=-8.95D-07 Acc= 1.00D-07 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5936464580 DE=-4.03D-07 Acc= 1.00D-07 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5936466471 DE=-1.89D-07 Acc= 1.00D-07 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5936467384 DE=-9.14D-08 Acc= 1.00D-07 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5936467836 ( 110) 0.8168573 ( 135)-0.5007999 ( 147)-0.2146353 ( 146)-0.1171627 ( 11)-0.0887136 ( 162) 0.0789784 ( 29) 0.0547081 ( 41) 0.0249896 ( 40)-0.0192818 ( 74)-0.0184420 ( 102) 0.0178688 ( 33)-0.0174287 ( 116) 0.0164484 ( 28) 0.0159606 ( 129)-0.0148839 ( 31) 0.0130746 ( 175)-0.0125486 ( 32)-0.0116391 ( 123) 0.0112879 ( 62) 0.0107764 ( 55)-0.0098780 ( 87)-0.0092279 ( 12)-0.0090901 ( 60)-0.0088884 ( 134) 0.0087875 ( 42)-0.0084893 ( 157)-0.0082843 ( 6) 0.0079757 ( 72) 0.0073361 ( 115)-0.0070143 ( 56)-0.0069739 ( 105) 0.0069678 ( 61) 0.0066104 ( 155)-0.0065739 ( 96) 0.0065518 ( 113) 0.0062977 ( 140)-0.0058253 ( 143)-0.0056900 ( 163)-0.0053748 ( 68)-0.0052087 ( 70) 0.0051017 ( 112)-0.0050370 ( 106)-0.0049911 ( 54) 0.0049397 ( 23) 0.0043997 ( 3)-0.0043687 ( 107) 0.0043221 ( 161)-0.0039697 ( 78)-0.0039287 ( 73) 0.0038801 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.142950D+01 2 0.529457D-04 0.570712D+00 3 0.116155D-04 -0.291276D-05 0.272796D-01 4 0.252512D-05 0.120338D-04 -0.552218D-05 0.191021D+01 5 0.133932D-04 0.520419D-05 -0.266209D-05 -0.484372D-05 0.893518D-01 6 -0.115436D-04 0.103046D-04 -0.110448D-04 0.128483D-05 0.460253D-05 6 6 0.197294D+01 MCSCF converged. Leave Link 510 at Fri Apr 3 10:17:44 2009, MaxMem= 157286400 cpu: 19.6 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Apr 3 10:17:46 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) TWLDRV: FMTGEN WAS CALLED 456788 TIMES. Leave Link 702 at Fri Apr 3 10:17:50 2009, MaxMem= 157286400 cpu: 2.8 (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= 907365 KCalc= 0 KAssym= 594294 Leave Link 703 at Fri Apr 3 10:17:59 2009, MaxMem= 157286400 cpu: 8.1 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 7.93057113D-02 5.66500308D-02-2.36955199D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000201638 0.000296477 -0.000500076 2 6 0.001772154 0.001932886 -0.001356971 3 6 -0.000942255 0.001886632 -0.000749664 4 6 -0.002088985 0.000679753 0.000056583 5 6 0.002477650 -0.000862894 0.001328927 6 6 -0.000193244 -0.002702428 0.000351750 7 6 -0.000960124 -0.000934668 0.000163999 8 1 0.000198899 0.000357492 0.000226495 9 1 -0.000964275 0.001439450 0.000198551 10 1 0.000064972 -0.000062680 0.000368490 11 1 0.000293163 -0.000337260 0.000194657 12 1 0.000140409 -0.001692760 -0.000282742 ------------------------------------------------------------------- Cartesian Forces: Max 0.002702428 RMS 0.001098956 Leave Link 716 at Fri Apr 3 10:18:00 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001980622 RMS 0.000701594 Search for a local minimum. Step number 2 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.93D-01 RLast= 1.17D-01 DXMaxT set to 3.52D-01 Eigenvalues --- 0.01077 0.01328 0.01525 0.01722 0.02133 Eigenvalues --- 0.02289 0.02704 0.03923 0.05033 0.10004 Eigenvalues --- 0.12214 0.15607 0.15961 0.15984 0.17620 Eigenvalues --- 0.18523 0.19635 0.21464 0.25560 0.29498 Eigenvalues --- 0.32555 0.32868 0.34784 0.35389 0.35571 Eigenvalues --- 0.36474 0.36501 0.39473 0.42495 0.47077 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.98287863D-04. Quartic linear search produced a step of -0.00819. Iteration 1 RMS(Cart)= 0.01127932 RMS(Int)= 0.00007490 Iteration 2 RMS(Cart)= 0.00008058 RMS(Int)= 0.00003401 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03682 0.00060 0.00011 0.00048 0.00058 2.03741 R2 2.73523 -0.00110 0.00014 -0.00597 -0.00581 2.72943 R3 2.84411 0.00029 0.00027 -0.00242 -0.00216 2.84195 R4 2.97863 0.00029 0.00007 0.00039 0.00040 2.97903 R5 2.64027 -0.00118 0.00006 -0.00274 -0.00266 2.63761 R6 2.78747 0.00031 0.00019 -0.00099 -0.00082 2.78665 R7 2.02188 0.00170 0.00027 0.00169 0.00196 2.02384 R8 2.83509 0.00132 0.00014 0.00339 0.00353 2.83862 R9 2.02900 0.00039 0.00003 0.00071 0.00074 2.02975 R10 2.62512 0.00198 0.00005 0.00387 0.00396 2.62907 R11 2.02377 0.00170 0.00034 0.00105 0.00139 2.02515 R12 2.02993 0.00006 0.00003 -0.00013 -0.00010 2.02983 R13 2.03526 0.00022 0.00010 -0.00048 -0.00039 2.03487 A1 2.18223 0.00067 -0.00001 0.00543 0.00541 2.18763 A2 2.10857 0.00110 -0.00010 0.00909 0.00899 2.11757 A3 2.16839 0.00039 -0.00006 0.00334 0.00329 2.17168 A4 1.90886 -0.00192 0.00020 -0.01918 -0.01901 1.88985 A5 1.77022 -0.00145 -0.00003 -0.00461 -0.00472 1.76550 A6 1.90789 -0.00004 -0.00005 0.00028 0.00010 1.90798 A7 2.20690 -0.00006 0.00001 -0.00024 -0.00023 2.20667 A8 2.16778 0.00011 0.00004 0.00050 0.00055 2.16833 A9 2.21028 -0.00072 -0.00001 0.00052 0.00055 2.21084 A10 2.19867 0.00037 0.00007 0.00153 0.00167 2.20034 A11 1.93754 0.00095 -0.00001 0.00275 0.00269 1.94022 A12 2.14821 -0.00087 0.00004 -0.00407 -0.00401 2.14420 A13 2.18952 -0.00005 -0.00005 0.00205 0.00202 2.19154 A14 1.93552 -0.00070 0.00008 -0.00437 -0.00433 1.93119 A15 2.17626 0.00025 -0.00005 0.00166 0.00163 2.17788 A16 2.16974 0.00043 -0.00002 0.00254 0.00253 2.17228 A17 1.84308 0.00113 0.00007 -0.00065 -0.00066 1.84242 A18 2.11057 -0.00043 -0.00008 0.00315 0.00309 2.11366 A19 2.13498 -0.00033 0.00008 0.00302 0.00306 2.13804 A20 2.08935 -0.00049 -0.00003 -0.00179 -0.00178 2.08757 A21 2.00901 0.00077 -0.00005 -0.00065 -0.00069 2.00832 D1 0.08211 0.00000 0.00013 -0.00129 -0.00115 0.08096 D2 -2.63089 0.00018 -0.00008 0.00858 0.00843 -2.62246 D3 2.29474 -0.00014 0.00002 -0.00629 -0.00626 2.28848 D4 -0.97516 0.00006 -0.00015 -0.00018 -0.00034 -0.97550 D5 -1.25425 -0.00039 0.00025 -0.01631 -0.01602 -1.27027 D6 1.75903 -0.00019 0.00007 -0.01020 -0.01010 1.74893 D7 -0.18509 -0.00019 0.00026 -0.01591 -0.01564 -0.20073 D8 2.82819 0.00002 0.00009 -0.00980 -0.00971 2.81848 D9 -2.22410 -0.00003 0.00008 0.01099 0.01107 -2.21303 D10 0.22109 0.00011 0.00003 0.01085 0.01088 0.23197 D11 0.22507 0.00034 -0.00019 0.02384 0.02361 0.24868 D12 2.67025 0.00048 -0.00024 0.02370 0.02343 2.69368 D13 0.08699 0.00021 0.00009 0.01580 0.01586 0.10285 D14 -2.99482 0.00036 -0.00009 0.01889 0.01880 -2.97603 D15 -3.01787 -0.00021 0.00014 -0.00009 0.00002 -3.01785 D16 0.18350 -0.00005 -0.00004 0.00300 0.00295 0.18645 D17 -0.19997 -0.00052 0.00007 -0.02541 -0.02536 -0.22532 D18 0.83656 -0.00070 0.00012 -0.02945 -0.02937 0.80719 D19 -2.65542 -0.00067 0.00014 -0.02765 -0.02752 -2.68294 D20 2.90590 -0.00012 0.00002 -0.00997 -0.00996 2.89595 D21 -2.34075 -0.00029 0.00007 -0.01401 -0.01398 -2.35473 D22 0.45045 -0.00027 0.00009 -0.01221 -0.01212 0.43832 D23 2.69239 -0.00040 0.00000 0.00419 0.00424 2.69662 D24 -0.11370 -0.00019 -0.00001 0.00272 0.00271 -0.11099 D25 0.07264 0.00007 -0.00024 0.00134 0.00113 0.07377 D26 -3.12847 -0.00009 -0.00005 -0.00177 -0.00183 -3.13029 D27 -2.93696 -0.00007 -0.00007 -0.00440 -0.00445 -2.94141 D28 0.14512 -0.00023 0.00011 -0.00751 -0.00741 0.13771 Item Value Threshold Converged? Maximum Force 0.001981 0.000450 NO RMS Force 0.000702 0.000300 NO Maximum Displacement 0.033445 0.001800 NO RMS Displacement 0.011299 0.001200 NO Predicted change in Energy=-9.940880D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Apr 3 10:18:02 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 0.449745 1.641186 -1.314727 2 6 0 0.243861 0.983708 -0.485425 3 6 0 -0.080728 -1.391855 -0.087409 4 6 0 1.086121 0.814393 0.675642 5 6 0 -1.165811 0.626978 -0.101661 6 6 0 -1.309931 -0.747294 0.060107 7 6 0 0.985697 -0.382859 -0.225973 8 1 0 1.982134 1.361179 0.903384 9 1 0 -1.909344 1.363219 0.129799 10 1 0 -2.229924 -1.235128 0.323568 11 1 0 1.890186 -0.633749 -0.753677 12 1 0 0.082996 -2.449776 -0.118628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.078150 0.000000 3 C 3.314671 2.430447 0.000000 4 C 2.247249 1.444350 2.609849 0.000000 5 C 2.260568 1.503896 2.292006 2.389669 0.000000 6 C 3.269781 2.389193 1.395765 2.925546 1.391245 7 C 2.359955 1.576433 1.474631 1.502134 2.379960 8 H 2.710468 2.256739 3.579981 1.074095 3.385073 9 H 2.780148 2.271304 3.313827 3.093859 1.071665 10 H 4.258852 3.420133 2.193743 3.914160 2.186457 11 H 2.750450 2.323470 2.214304 2.187828 3.369522 12 H 4.277982 3.456765 1.070970 3.505984 3.320575 6 7 8 9 10 6 C 0.000000 7 C 2.341915 0.000000 8 H 3.999308 2.304344 0.000000 9 H 2.195090 3.399504 3.967624 0.000000 10 H 1.074142 3.371732 4.981809 2.625209 0.000000 11 H 3.303920 1.076809 2.595004 4.382333 4.300863 12 H 2.206952 2.257994 4.378882 4.309300 2.649624 11 12 11 H 0.000000 12 H 2.639541 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): 7.1059545 4.8763919 3.3570368 Leave Link 202 at Fri Apr 3 10:18:03 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 207.6398705155 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 Fri Apr 3 10:18:04 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.620D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri Apr 3 10:18:06 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 3 10:18:07 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= -230.938394724085 Leave Link 401 at Fri Apr 3 10:18:08 2009, MaxMem= 157286400 cpu: 0.4 (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 Fri Apr 3 10:18:11 2009, MaxMem= 157286400 cpu: 1.5 (Enter /apps/gaussian/g03_e01/g03/l510.exe) Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-07 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 -0.000055 CU -0.000065 UV -0.000063 TOTAL -230.593693 ITN= 1 MaxIt= 64 E= -230.5935107254 DE=-2.31D+02 Acc= 1.00D-07 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5937495372 DE=-2.39D-04 Acc= 1.00D-07 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5937873966 DE=-3.79D-05 Acc= 1.00D-07 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5938006411 DE=-1.32D-05 Acc= 1.00D-07 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5938054485 DE=-4.81D-06 Acc= 1.00D-07 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5938073748 DE=-1.93D-06 Acc= 1.00D-07 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5938082472 DE=-8.72D-07 Acc= 1.00D-07 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5938086697 DE=-4.22D-07 Acc= 1.00D-07 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5938088813 DE=-2.12D-07 Acc= 1.00D-07 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5938089895 DE=-1.08D-07 Acc= 1.00D-07 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5938090456 DE=-5.61D-08 Acc= 1.00D-07 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5938090750 ( 110) 0.8258912 ( 135)-0.4863863 ( 147)-0.2129888 ( 146)-0.1182260 ( 11)-0.0894774 ( 162) 0.0771285 ( 29) 0.0530351 ( 41) 0.0247799 ( 40)-0.0206004 ( 74)-0.0192795 ( 33)-0.0180239 ( 102) 0.0175685 ( 116) 0.0166265 ( 28) 0.0161849 ( 129)-0.0150058 ( 175)-0.0134673 ( 31) 0.0131787 ( 32)-0.0125746 ( 123) 0.0114567 ( 62) 0.0106928 ( 55)-0.0104872 ( 87)-0.0089093 ( 12)-0.0088877 ( 134) 0.0087489 ( 60)-0.0086816 ( 157)-0.0085182 ( 42)-0.0081806 ( 6) 0.0078330 ( 105) 0.0076893 ( 72) 0.0075927 ( 56)-0.0071055 ( 155)-0.0069167 ( 61) 0.0068787 ( 113) 0.0065551 ( 115)-0.0063849 ( 143)-0.0061317 ( 68)-0.0057349 ( 112)-0.0054857 ( 70) 0.0053943 ( 140)-0.0053700 ( 163)-0.0053102 ( 96) 0.0052692 ( 54) 0.0051980 ( 106)-0.0050516 ( 3)-0.0047081 ( 23) 0.0046509 ( 107) 0.0044693 ( 161)-0.0040826 ( 78)-0.0039697 ( 154)-0.0038738 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.145954D+01 2 0.544681D-04 0.540740D+00 3 0.413380D-05 -0.361707D-05 0.272616D-01 4 0.318142D-05 0.374993D-05 -0.302889D-05 0.191087D+01 5 0.561375D-05 0.494934D-05 -0.130642D-05 -0.355271D-05 0.886806D-01 6 -0.492070D-05 0.108267D-04 -0.109445D-04 0.141023D-05 0.429658D-05 6 6 0.197290D+01 MCSCF converged. Leave Link 510 at Fri Apr 3 10:18:34 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 Fri Apr 3 10:18:35 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) TWLDRV: FMTGEN WAS CALLED 457655 TIMES. Leave Link 702 at Fri Apr 3 10:18:39 2009, MaxMem= 157286400 cpu: 2.8 (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= 908526 KCalc= 0 KAssym= 594183 Leave Link 703 at Fri Apr 3 10:18:48 2009, MaxMem= 157286400 cpu: 8.1 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 7.89826175D-02 6.17493152D-02-2.37679530D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000281866 0.000081196 -0.000472445 2 6 0.002380587 0.002149855 -0.001820062 3 6 0.000066331 0.001257551 0.000639508 4 6 -0.001786196 0.000374231 0.000497648 5 6 0.001091930 -0.000862280 0.001454487 6 6 0.000393251 -0.001287594 -0.000394655 7 6 -0.001836271 -0.001932321 -0.000302165 8 1 0.000086674 0.000095046 0.000244855 9 1 -0.000660554 0.000885057 0.000427284 10 1 -0.000015494 0.000075239 -0.000015770 11 1 0.000399498 0.000069359 -0.000039189 12 1 0.000162109 -0.000905338 -0.000219495 ------------------------------------------------------------------- Cartesian Forces: Max 0.002380587 RMS 0.000989467 Leave Link 716 at Fri Apr 3 10:18:49 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001979307 RMS 0.000551981 Search for a local minimum. Step number 3 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.63D+00 RLast= 7.90D-02 DXMaxT set to 3.52D-01 Eigenvalues --- 0.00618 0.01159 0.01481 0.01868 0.02177 Eigenvalues --- 0.02353 0.02651 0.03897 0.04744 0.10186 Eigenvalues --- 0.12182 0.13620 0.15962 0.16006 0.16479 Eigenvalues --- 0.18259 0.18986 0.22531 0.24463 0.29950 Eigenvalues --- 0.32493 0.33472 0.34875 0.35390 0.35742 Eigenvalues --- 0.36498 0.36523 0.38458 0.42497 0.45861 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.09757893D-04. Quartic linear search produced a step of 0.94916. Iteration 1 RMS(Cart)= 0.02318832 RMS(Int)= 0.00037858 Iteration 2 RMS(Cart)= 0.00042480 RMS(Int)= 0.00014600 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00014600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03741 0.00036 0.00055 0.00055 0.00111 2.03852 R2 2.72943 -0.00065 -0.00551 -0.00817 -0.01361 2.71581 R3 2.84195 0.00053 -0.00205 -0.00138 -0.00350 2.83846 R4 2.97903 0.00049 0.00038 0.00274 0.00295 2.98198 R5 2.63761 -0.00079 -0.00252 -0.00423 -0.00661 2.63101 R6 2.78665 -0.00068 -0.00078 -0.00716 -0.00793 2.77871 R7 2.02384 0.00093 0.00186 0.00161 0.00347 2.02731 R8 2.83862 0.00109 0.00335 0.00561 0.00891 2.84753 R9 2.02975 0.00017 0.00070 0.00066 0.00136 2.03111 R10 2.62907 0.00088 0.00376 0.00481 0.00867 2.63774 R11 2.02515 0.00116 0.00132 0.00192 0.00323 2.02838 R12 2.02983 -0.00002 -0.00010 -0.00053 -0.00063 2.02920 R13 2.03487 0.00034 -0.00037 0.00030 -0.00007 2.03480 A1 2.18763 0.00104 0.00513 0.01561 0.02063 2.20826 A2 2.11757 0.00079 0.00853 0.01204 0.02064 2.13820 A3 2.17168 0.00047 0.00312 0.00688 0.01001 2.18168 A4 1.88985 -0.00198 -0.01804 -0.03279 -0.05103 1.83882 A5 1.76550 -0.00124 -0.00448 -0.01167 -0.01658 1.74892 A6 1.90798 -0.00022 0.00009 -0.00243 -0.00266 1.90533 A7 2.20667 0.00016 -0.00022 0.00184 0.00171 2.20838 A8 2.16833 0.00006 0.00052 0.00046 0.00107 2.16940 A9 2.21084 -0.00080 0.00053 0.00332 0.00401 2.21485 A10 2.20034 0.00021 0.00159 0.00203 0.00399 2.20433 A11 1.94022 0.00039 0.00255 0.00333 0.00545 1.94567 A12 2.14420 -0.00030 -0.00381 -0.00365 -0.00736 2.13684 A13 2.19154 -0.00007 0.00192 0.00218 0.00418 2.19572 A14 1.93119 -0.00006 -0.00411 -0.00253 -0.00689 1.92431 A15 2.17788 0.00010 0.00154 0.00162 0.00316 2.18104 A16 2.17228 -0.00005 0.00241 -0.00027 0.00213 2.17441 A17 1.84242 0.00108 -0.00063 0.00700 0.00603 1.84845 A18 2.11366 -0.00064 0.00293 -0.00097 0.00205 2.11572 A19 2.13804 -0.00061 0.00290 -0.00427 -0.00152 2.13652 A20 2.08757 -0.00019 -0.00169 0.00123 -0.00032 2.08725 A21 2.00832 0.00072 -0.00065 0.00087 0.00024 2.00856 D1 0.08096 -0.00005 -0.00109 -0.00201 -0.00318 0.07778 D2 -2.62246 0.00021 0.00800 0.00885 0.01662 -2.60584 D3 2.28848 -0.00012 -0.00594 -0.02291 -0.02882 2.25966 D4 -0.97550 0.00003 -0.00032 -0.00707 -0.00746 -0.98296 D5 -1.27027 -0.00025 -0.01521 -0.03152 -0.04656 -1.31683 D6 1.74893 -0.00010 -0.00959 -0.01567 -0.02519 1.72374 D7 -0.20073 -0.00020 -0.01484 -0.03285 -0.04752 -0.24825 D8 2.81848 -0.00006 -0.00922 -0.01701 -0.02616 2.79232 D9 -2.21303 -0.00001 0.01050 0.00957 0.02013 -2.19290 D10 0.23197 0.00032 0.01033 0.01938 0.02978 0.26175 D11 0.24868 0.00021 0.02241 0.02221 0.04448 0.29316 D12 2.69368 0.00054 0.02224 0.03201 0.05413 2.74781 D13 0.10285 -0.00017 0.01506 -0.01732 -0.00232 0.10053 D14 -2.97603 0.00006 0.01784 0.00274 0.02063 -2.95539 D15 -3.01785 -0.00019 0.00002 -0.01038 -0.01045 -3.02830 D16 0.18645 0.00003 0.00280 0.00969 0.01251 0.19896 D17 -0.22532 -0.00016 -0.02407 -0.00540 -0.02950 -0.25482 D18 0.80719 -0.00014 -0.02788 -0.00666 -0.03469 0.77250 D19 -2.68294 -0.00025 -0.02612 -0.01391 -0.04004 -2.72298 D20 2.89595 -0.00013 -0.00945 -0.01214 -0.02158 2.87436 D21 -2.35473 -0.00011 -0.01327 -0.01340 -0.02678 -2.38151 D22 0.43832 -0.00023 -0.01151 -0.02065 -0.03213 0.40620 D23 2.69662 -0.00058 0.00402 -0.01431 -0.01013 2.68649 D24 -0.11099 -0.00032 0.00257 -0.00750 -0.00492 -0.11591 D25 0.07377 0.00034 0.00107 0.03381 0.03506 0.10883 D26 -3.13029 0.00012 -0.00173 0.01391 0.01225 -3.11804 D27 -2.94141 0.00021 -0.00423 0.01794 0.01380 -2.92761 D28 0.13771 -0.00001 -0.00703 -0.00197 -0.00901 0.12870 Item Value Threshold Converged? Maximum Force 0.001979 0.000450 NO RMS Force 0.000552 0.000300 NO Maximum Displacement 0.071270 0.001800 NO RMS Displacement 0.023380 0.001200 NO Predicted change in Energy=-2.195655D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Apr 3 10:18:51 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 0.453218 1.630898 -1.347458 2 6 0 0.248594 0.981446 -0.510790 3 6 0 -0.082411 -1.394828 -0.100882 4 6 0 1.056799 0.823430 0.667014 5 6 0 -1.148095 0.629126 -0.085026 6 6 0 -1.306366 -0.750377 0.057328 7 6 0 0.981018 -0.387168 -0.227023 8 1 0 1.944974 1.373837 0.918863 9 1 0 -1.878169 1.374343 0.167514 10 1 0 -2.224927 -1.233248 0.333275 11 1 0 1.899324 -0.643073 -0.727686 12 1 0 0.081041 -2.454384 -0.140126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.078736 0.000000 3 C 3.316002 2.433982 0.000000 4 C 2.252646 1.437145 2.609240 0.000000 5 C 2.271890 1.502047 2.287428 2.337707 0.000000 6 C 3.277198 2.395803 1.392269 2.903986 1.395831 7 C 2.367813 1.577996 1.470432 1.506848 2.363501 8 H 2.725368 2.252905 3.579899 1.074817 3.336085 9 H 2.792190 2.266625 3.311359 3.027713 1.073375 10 H 4.266223 3.425730 2.192026 3.887291 2.191571 11 H 2.765191 2.326158 2.210270 2.192183 3.364263 12 H 4.276178 3.459826 1.072807 3.513921 3.319916 6 7 8 9 10 6 C 0.000000 7 C 2.333431 0.000000 8 H 3.978158 2.311581 0.000000 9 H 2.203075 3.381351 3.896273 0.000000 10 H 1.073809 3.362717 4.952563 2.635764 0.000000 11 H 3.302152 1.076772 2.604061 4.375021 4.299232 12 H 2.206246 2.256300 4.387594 4.311879 2.651937 11 12 11 H 0.000000 12 H 2.632913 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): 7.1111970 4.9098579 3.3872971 Leave Link 202 at Fri Apr 3 10:18:52 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 208.0061182517 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 Fri Apr 3 10:18:53 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 1.604D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri Apr 3 10:18:55 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 3 10:18:56 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= -230.942677715233 Leave Link 401 at Fri Apr 3 10:18:57 2009, MaxMem= 157286400 cpu: 0.4 (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 Fri Apr 3 10:19:00 2009, MaxMem= 157286400 cpu: 1.5 (Enter /apps/gaussian/g03_e01/g03/l510.exe) Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-07 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 -0.000238 CU -0.000299 UV -0.000271 TOTAL -230.593540 ITN= 1 MaxIt= 64 E= -230.5927320274 DE=-2.31D+02 Acc= 1.00D-07 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5937959088 DE=-1.06D-03 Acc= 1.00D-07 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5939852253 DE=-1.89D-04 Acc= 1.00D-07 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5940428990 DE=-5.77D-05 Acc= 1.00D-07 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5940644872 DE=-2.16D-05 Acc= 1.00D-07 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5940736223 DE=-9.14D-06 Acc= 1.00D-07 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5940777580 DE=-4.14D-06 Acc= 1.00D-07 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5940797115 DE=-1.95D-06 Acc= 1.00D-07 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5940806626 DE=-9.51D-07 Acc= 1.00D-07 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5940811362 DE=-4.74D-07 Acc= 1.00D-07 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5940813758 DE=-2.40D-07 Acc= 1.00D-07 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5940814986 DE=-1.23D-07 Acc= 1.00D-07 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5940815620 DE=-6.35D-08 Acc= 1.00D-07 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5940815951 ( 110) 0.8461001 ( 135)-0.4520143 ( 147)-0.2087636 ( 146)-0.1203047 ( 11)-0.0914808 ( 162) 0.0726607 ( 29) 0.0492497 ( 41) 0.0243231 ( 40)-0.0236847 ( 74)-0.0205391 ( 33)-0.0195073 ( 28) 0.0167170 ( 116) 0.0167157 ( 102) 0.0164743 ( 175)-0.0159382 ( 129)-0.0153329 ( 32)-0.0148189 ( 31) 0.0134284 ( 123) 0.0117251 ( 55)-0.0116652 ( 62) 0.0104575 ( 105) 0.0093359 ( 157)-0.0090417 ( 134) 0.0085364 ( 12)-0.0082874 ( 60)-0.0082185 ( 87)-0.0081842 ( 72) 0.0079761 ( 155)-0.0076202 ( 42)-0.0074757 ( 56)-0.0074367 ( 61) 0.0073901 ( 68)-0.0071675 ( 143)-0.0071284 ( 6) 0.0070234 ( 113) 0.0070173 ( 112)-0.0065354 ( 70) 0.0058370 ( 54) 0.0057958 ( 3)-0.0053512 ( 106)-0.0051388 ( 163)-0.0051145 ( 23) 0.0050506 ( 107) 0.0048896 ( 170)-0.0048642 ( 140)-0.0044589 ( 161)-0.0042950 ( 139) 0.0040754 ( 114) 0.0040455 ( 78)-0.0040380 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.152780D+01 2 0.674589D-04 0.472611D+00 3 0.110403D-05 -0.426852D-05 0.273480D-01 4 0.227008D-05 0.624236D-05 -0.268635D-05 0.191264D+01 5 0.874385D-05 0.498135D-05 -0.973603D-06 -0.432063D-05 0.869116D-01 6 -0.350098D-05 0.530976D-05 -0.947164D-05 0.832484D-06 0.338305D-05 6 6 0.197269D+01 MCSCF converged. Leave Link 510 at Fri Apr 3 10:19:26 2009, MaxMem= 157286400 cpu: 24.5 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Apr 3 10:19:27 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) TWLDRV: FMTGEN WAS CALLED 459762 TIMES. Leave Link 702 at Fri Apr 3 10:19:31 2009, MaxMem= 157286400 cpu: 2.8 (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= 912807 KCalc= 0 KAssym= 594627 Leave Link 703 at Fri Apr 3 10:19:41 2009, MaxMem= 157286400 cpu: 8.1 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 7.89304603D-02 7.29257773D-02-2.40659707D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000885209 -0.000303961 -0.000209521 2 6 0.002302323 0.000508315 -0.002449907 3 6 -0.001248151 -0.000096570 0.000615590 4 6 -0.000044569 -0.000143989 0.001004754 5 6 -0.000916148 0.001152884 0.000366189 6 6 0.001816029 -0.001021807 0.000290533 7 6 -0.001006407 -0.000987721 -0.000371043 8 1 -0.000268582 -0.000051154 0.000645662 9 1 -0.000002247 -0.000415676 0.000507186 10 1 -0.000263028 0.000169647 -0.000223350 11 1 0.000543981 0.000762558 -0.000090650 12 1 -0.000027991 0.000427475 -0.000085441 ------------------------------------------------------------------- Cartesian Forces: Max 0.002449907 RMS 0.000857330 Leave Link 716 at Fri Apr 3 10:19:42 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001472273 RMS 0.000453461 Search for a local minimum. Step number 4 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.24D+00 RLast= 1.61D-01 DXMaxT set to 4.84D-01 Eigenvalues --- 0.00383 0.01197 0.01495 0.01850 0.02202 Eigenvalues --- 0.02286 0.02661 0.03788 0.04521 0.10981 Eigenvalues --- 0.12001 0.12528 0.15922 0.16014 0.16543 Eigenvalues --- 0.18617 0.19332 0.23122 0.25398 0.29979 Eigenvalues --- 0.32966 0.34669 0.35174 0.35391 0.36410 Eigenvalues --- 0.36490 0.37034 0.38249 0.43115 0.46227 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.58140830D-04. Quartic linear search produced a step of 1.14056. Iteration 1 RMS(Cart)= 0.04864067 RMS(Int)= 0.00158967 Iteration 2 RMS(Cart)= 0.00182023 RMS(Int)= 0.00056390 Iteration 3 RMS(Cart)= 0.00000211 RMS(Int)= 0.00056390 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03852 -0.00019 0.00126 -0.00190 -0.00064 2.03788 R2 2.71581 0.00093 -0.01553 -0.00238 -0.01763 2.69818 R3 2.83846 0.00073 -0.00399 -0.00087 -0.00513 2.83332 R4 2.98198 -0.00026 0.00337 -0.00425 -0.00150 2.98048 R5 2.63101 -0.00125 -0.00753 -0.00828 -0.01527 2.61574 R6 2.77871 0.00018 -0.00905 -0.00239 -0.01139 2.76732 R7 2.02731 -0.00042 0.00396 -0.00403 -0.00007 2.02724 R8 2.84753 0.00054 0.01016 0.00427 0.01424 2.86177 R9 2.03111 -0.00010 0.00156 -0.00016 0.00139 2.03250 R10 2.63774 0.00038 0.00988 0.00645 0.01666 2.65440 R11 2.02838 -0.00017 0.00368 -0.00411 -0.00043 2.02796 R12 2.02920 0.00009 -0.00072 0.00013 -0.00059 2.02862 R13 2.03480 0.00032 -0.00008 0.00008 0.00000 2.03480 A1 2.20826 0.00119 0.02353 0.02379 0.04671 2.25497 A2 2.13820 0.00004 0.02354 0.00796 0.03186 2.17006 A3 2.18168 0.00033 0.01141 0.00820 0.01948 2.20116 A4 1.83882 -0.00147 -0.05820 -0.04110 -0.10007 1.73875 A5 1.74892 -0.00028 -0.01891 -0.00616 -0.02668 1.72224 A6 1.90533 -0.00004 -0.00303 -0.00285 -0.00704 1.89829 A7 2.20838 0.00007 0.00195 0.00184 0.00413 2.21251 A8 2.16940 -0.00003 0.00122 0.00126 0.00284 2.17224 A9 2.21485 -0.00022 0.00458 0.01209 0.01721 2.23206 A10 2.20433 0.00026 0.00455 0.00961 0.01561 2.21994 A11 1.94567 -0.00036 0.00622 -0.00195 0.00289 1.94857 A12 2.13684 0.00060 -0.00839 0.00211 -0.00571 2.13114 A13 2.19572 -0.00025 0.00477 -0.00157 0.00368 2.19940 A14 1.92431 0.00039 -0.00785 -0.00178 -0.01047 1.91384 A15 2.18104 0.00008 0.00360 0.00401 0.00772 2.18876 A16 2.17441 -0.00045 0.00243 -0.00192 0.00065 2.17507 A17 1.84845 0.00021 0.00688 -0.00022 0.00529 1.85374 A18 2.11572 -0.00073 0.00234 -0.00460 -0.00190 2.11382 A19 2.13652 -0.00096 -0.00173 -0.00643 -0.00866 2.12786 A20 2.08725 0.00055 -0.00036 0.00960 0.00976 2.09701 A21 2.00856 0.00031 0.00028 -0.00376 -0.00340 2.00516 D1 0.07778 -0.00002 -0.00362 0.00430 0.00005 0.07783 D2 -2.60584 0.00062 0.01895 0.02591 0.04430 -2.56154 D3 2.25966 0.00013 -0.03287 -0.00868 -0.04156 2.21810 D4 -0.98296 -0.00001 -0.00850 -0.02321 -0.03205 -1.01500 D5 -1.31683 -0.00008 -0.05310 -0.02323 -0.07539 -1.39222 D6 1.72374 -0.00022 -0.02873 -0.03775 -0.06588 1.65786 D7 -0.24825 -0.00010 -0.05420 -0.02354 -0.07701 -0.32526 D8 2.79232 -0.00024 -0.02984 -0.03806 -0.06749 2.72483 D9 -2.19290 0.00014 0.02296 0.02135 0.04464 -2.14826 D10 0.26175 0.00047 0.03396 0.03159 0.06579 0.32754 D11 0.29316 0.00023 0.05073 0.03638 0.08672 0.37989 D12 2.74781 0.00055 0.06174 0.04663 0.10787 2.85568 D13 0.10053 0.00013 -0.00265 0.02359 0.02050 0.12103 D14 -2.95539 -0.00001 0.02353 0.01990 0.04357 -2.91182 D15 -3.02830 0.00013 -0.01192 0.00224 -0.01022 -3.03852 D16 0.19896 -0.00002 0.01427 -0.00145 0.01285 0.21182 D17 -0.25482 -0.00030 -0.03364 -0.03871 -0.07243 -0.32724 D18 0.77250 0.00026 -0.03956 -0.03945 -0.07957 0.69293 D19 -2.72298 -0.00001 -0.04567 -0.04210 -0.08782 -2.81080 D20 2.87436 -0.00029 -0.02462 -0.01793 -0.04257 2.83179 D21 -2.38151 0.00026 -0.03054 -0.01868 -0.04972 -2.43122 D22 0.40620 -0.00001 -0.03664 -0.02132 -0.05796 0.34824 D23 2.68649 -0.00063 -0.01155 -0.01619 -0.02715 2.65934 D24 -0.11591 -0.00043 -0.00561 -0.01621 -0.02187 -0.13778 D25 0.10883 0.00000 0.03999 0.00182 0.04230 0.15112 D26 -3.11804 0.00017 0.01398 0.00585 0.01987 -3.09817 D27 -2.92761 0.00008 0.01574 0.01668 0.03299 -2.89462 D28 0.12870 0.00025 -0.01027 0.02072 0.01057 0.13927 Item Value Threshold Converged? Maximum Force 0.001472 0.000450 NO RMS Force 0.000453 0.000300 NO Maximum Displacement 0.159663 0.001800 NO RMS Displacement 0.049449 0.001200 NO Predicted change in Energy=-2.225667D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Apr 3 10:19:43 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 0.457487 1.601314 -1.416617 2 6 0 0.258836 0.970497 -0.564822 3 6 0 -0.086873 -1.399307 -0.133315 4 6 0 0.997017 0.835543 0.649891 5 6 0 -1.113493 0.634910 -0.062745 6 6 0 -1.295189 -0.752476 0.060487 7 6 0 0.974409 -0.395137 -0.232310 8 1 0 1.860484 1.394804 0.963686 9 1 0 -1.810547 1.392087 0.241305 10 1 0 -2.210707 -1.223027 0.365128 11 1 0 1.920667 -0.650481 -0.678215 12 1 0 0.072909 -2.458727 -0.187473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.078400 0.000000 3 C 3.308613 2.433451 0.000000 4 C 2.268911 1.427814 2.604378 0.000000 5 C 2.287987 1.499330 2.279685 2.236596 0.000000 6 C 3.285428 2.403049 1.384188 2.850160 1.404649 7 C 2.378153 1.577202 1.464403 1.514386 2.334328 8 H 2.770720 2.254251 3.578081 1.075553 3.236594 9 H 2.817172 2.260515 3.302010 2.891211 1.073149 10 H 4.274433 3.431472 2.188651 3.822080 2.199746 11 H 2.785088 2.324244 2.210853 2.196648 3.352188 12 H 4.259417 3.454930 1.072770 3.522410 3.315674 6 7 8 9 10 6 C 0.000000 7 C 2.316138 0.000000 8 H 3.922353 2.327966 0.000000 9 H 2.213016 3.342823 3.741431 0.000000 10 H 1.073498 3.344742 4.877080 2.648450 0.000000 11 H 3.301184 1.076771 2.623481 4.351960 4.299375 12 H 2.201015 2.252358 4.401169 4.308135 2.654661 11 12 11 H 0.000000 12 H 2.631500 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): 7.1235150 4.9801408 3.4601493 Leave Link 202 at Fri Apr 3 10:19:45 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 208.8665267011 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 Fri Apr 3 10:19:47 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.585D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri Apr 3 10:19:49 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 3 10:19:50 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= -230.950455404216 Leave Link 401 at Fri Apr 3 10:19:52 2009, MaxMem= 157286400 cpu: 0.4 (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 Fri Apr 3 10:19:54 2009, MaxMem= 157286400 cpu: 1.5 (Enter /apps/gaussian/g03_e01/g03/l510.exe) Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-07 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 -0.001053 CU -0.001245 UV -0.001155 TOTAL -230.592360 ITN= 1 MaxIt= 64 E= -230.5889069746 DE=-2.31D+02 Acc= 1.00D-07 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5932822400 DE=-4.38D-03 Acc= 1.00D-07 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5941699882 DE=-8.88D-04 Acc= 1.00D-07 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5944014554 DE=-2.31D-04 Acc= 1.00D-07 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5944973757 DE=-9.59D-05 Acc= 1.00D-07 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5945289397 DE=-3.16D-05 Acc= 1.00D-07 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5945417415 DE=-1.28D-05 Acc= 1.00D-07 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5945473262 DE=-5.58D-06 Acc= 1.00D-07 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5945498654 DE=-2.54D-06 Acc= 1.00D-07 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5945510558 DE=-1.19D-06 Acc= 1.00D-07 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5945516276 DE=-5.72D-07 Acc= 1.00D-07 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5945519077 DE=-2.80D-07 Acc= 1.00D-07 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5945520470 DE=-1.39D-07 Acc= 1.00D-07 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5945521172 DE=-7.02D-08 Acc= 1.00D-07 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5945521529 ( 110) 0.8794771 ( 135)-0.3875012 ( 147)-0.1978355 ( 146)-0.1230905 ( 11)-0.0943983 ( 162) 0.0645894 ( 29) 0.0419813 ( 40)-0.0300241 ( 41) 0.0229732 ( 33)-0.0222116 ( 175)-0.0219451 ( 74)-0.0203244 ( 32)-0.0189284 ( 170)-0.0178194 ( 28) 0.0174043 ( 116) 0.0158021 ( 129)-0.0155100 ( 96)-0.0153544 ( 31) 0.0137314 ( 102) 0.0137122 ( 55)-0.0133013 ( 105) 0.0121509 ( 123) 0.0119112 ( 169)-0.0102822 ( 68)-0.0098798 ( 157)-0.0097943 ( 62) 0.0097321 ( 93)-0.0087680 ( 155)-0.0085146 ( 112)-0.0081512 ( 56)-0.0079996 ( 72) 0.0078415 ( 61) 0.0078309 ( 134) 0.0077601 ( 113) 0.0076317 ( 60)-0.0073571 ( 12)-0.0067589 ( 143)-0.0066786 ( 70) 0.0065313 ( 54) 0.0065299 ( 87)-0.0062959 ( 3)-0.0061152 ( 42)-0.0061043 ( 173)-0.0059489 ( 107) 0.0057800 ( 23) 0.0054550 ( 6) 0.0053872 ( 106)-0.0051048 ( 100) 0.0048252 ( 163)-0.0046220 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.164331D+01 2 0.753633D-04 0.357362D+00 3 -0.275901D-05 -0.542119D-05 0.271767D-01 4 0.249775D-05 0.161492D-04 -0.311461D-05 0.191616D+01 5 0.168550D-04 0.635071D-05 -0.460631D-06 -0.341646D-05 0.833440D-01 6 -0.419133D-05 -0.760520D-05 -0.544972D-05 0.116617D-05 0.313354D-06 6 6 0.197264D+01 MCSCF converged. Leave Link 510 at Fri Apr 3 10:20:22 2009, MaxMem= 157286400 cpu: 26.1 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Apr 3 10:20:23 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) TWLDRV: FMTGEN WAS CALLED 464218 TIMES. Leave Link 702 at Fri Apr 3 10:20:27 2009, MaxMem= 157286400 cpu: 2.9 (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= 916656 KCalc= 0 KAssym= 592878 Leave Link 703 at Fri Apr 3 10:20:37 2009, MaxMem= 157286400 cpu: 8.2 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 8.25158381D-02 9.51152998D-02-2.29873680D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000566757 0.000014157 0.000189549 2 6 0.001574150 -0.001016278 -0.003705740 3 6 -0.004508840 -0.000918108 0.003388931 4 6 -0.001022441 -0.002237106 0.000651148 5 6 0.001490362 0.005228048 0.001851300 6 6 0.002929675 -0.004537135 -0.000413444 7 6 0.001608913 0.002677498 -0.002192867 8 1 -0.000933104 0.000007739 0.001358197 9 1 -0.000261136 -0.000524266 0.000212961 10 1 -0.000512359 0.000077267 -0.001008260 11 1 0.000170818 0.001000060 -0.001033720 12 1 0.000030719 0.000228124 0.000701945 ------------------------------------------------------------------- Cartesian Forces: Max 0.005228048 RMS 0.001976608 Leave Link 716 at Fri Apr 3 10:20:38 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003411964 RMS 0.001128958 Search for a local minimum. Step number 5 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 5 Trust test= 2.11D+00 RLast= 3.18D-01 DXMaxT set to 6.85D-01 Eigenvalues --- -0.16106 0.00030 0.01252 0.01629 0.01907 Eigenvalues --- 0.02215 0.02286 0.03263 0.04006 0.07877 Eigenvalues --- 0.11120 0.12381 0.15768 0.16014 0.16623 Eigenvalues --- 0.18330 0.19833 0.22791 0.25459 0.28855 Eigenvalues --- 0.31640 0.34797 0.35292 0.35385 0.36386 Eigenvalues --- 0.36475 0.36890 0.39832 0.41479 0.52496 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.61335159D-01. Skip linear search -- no minimum in search direction. Maximum step size ( 0.685) exceeded in Quadratic search. -- Step size scaled by 0.028 Iteration 1 RMS(Cart)= 0.12236698 RMS(Int)= 0.00958885 Iteration 2 RMS(Cart)= 0.01212396 RMS(Int)= 0.00476298 Iteration 3 RMS(Cart)= 0.00015001 RMS(Int)= 0.00476215 Iteration 4 RMS(Cart)= 0.00000179 RMS(Int)= 0.00476215 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00476215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03788 -0.00024 0.00000 0.02088 0.02088 2.05876 R2 2.69818 0.00075 0.00000 -0.11843 -0.10711 2.59106 R3 2.83332 -0.00059 0.00000 -0.12475 -0.12448 2.70884 R4 2.98048 -0.00140 0.00000 -0.04888 -0.05856 2.92192 R5 2.61574 -0.00298 0.00000 -0.09193 -0.09031 2.52542 R6 2.76732 0.00281 0.00000 0.11883 0.11870 2.88602 R7 2.02724 -0.00026 0.00000 0.07521 0.07521 2.10245 R8 2.86177 -0.00025 0.00000 -0.02434 -0.02727 2.83450 R9 2.03250 -0.00035 0.00000 0.00126 0.00126 2.03376 R10 2.65440 0.00330 0.00000 0.20294 0.20394 2.85834 R11 2.02796 -0.00014 0.00000 0.05777 0.05777 2.08573 R12 2.02862 0.00012 0.00000 -0.00427 -0.00427 2.02435 R13 2.03480 0.00034 0.00000 -0.00632 -0.00632 2.02848 A1 2.25497 0.00250 0.00000 0.09540 0.09693 2.35190 A2 2.17006 0.00028 0.00000 0.11697 0.11736 2.28742 A3 2.20116 0.00010 0.00000 0.00496 0.00141 2.20257 A4 1.73875 -0.00341 0.00000 -0.25931 -0.26091 1.47784 A5 1.72224 0.00014 0.00000 -0.05373 -0.05688 1.66536 A6 1.89829 -0.00033 0.00000 -0.03418 -0.03635 1.86194 A7 2.21251 0.00015 0.00000 0.00718 0.00765 2.22016 A8 2.17224 0.00019 0.00000 0.02785 0.02838 2.20061 A9 2.23206 -0.00084 0.00000 -0.07436 -0.07080 2.16126 A10 2.21994 0.00006 0.00000 0.01496 0.01956 2.23950 A11 1.94857 -0.00046 0.00000 0.06692 0.06361 2.01217 A12 2.13114 0.00087 0.00000 -0.06437 -0.06521 2.06593 A13 2.19940 -0.00039 0.00000 0.00642 0.00565 2.20505 A14 1.91384 0.00027 0.00000 -0.05278 -0.05441 1.85943 A15 2.18876 0.00015 0.00000 0.00670 0.00578 2.19454 A16 2.17507 -0.00041 0.00000 0.03993 0.04029 2.21536 A17 1.85374 0.00037 0.00000 0.08065 0.08290 1.93664 A18 2.11382 -0.00130 0.00000 -0.03773 -0.03506 2.07876 A19 2.12786 -0.00301 0.00000 -0.19041 -0.18515 1.94270 A20 2.09701 0.00113 0.00000 -0.00094 -0.00357 2.09344 A21 2.00516 0.00156 0.00000 0.16394 0.16243 2.16759 D1 0.07783 0.00020 0.00000 0.03775 0.03758 0.11542 D2 -2.56154 0.00182 0.00000 0.11927 0.11524 -2.44630 D3 2.21810 0.00040 0.00000 0.01929 0.02223 2.24033 D4 -1.01500 0.00056 0.00000 0.12057 0.12191 -0.89309 D5 -1.39222 -0.00016 0.00000 -0.05692 -0.05124 -1.44347 D6 1.65786 0.00000 0.00000 0.04436 0.04844 1.70630 D7 -0.32526 -0.00033 0.00000 -0.06114 -0.05913 -0.38439 D8 2.72483 -0.00017 0.00000 0.04013 0.04055 2.76538 D9 -2.14826 -0.00076 0.00000 -0.15214 -0.15334 -2.30159 D10 0.32754 0.00005 0.00000 -0.09183 -0.08802 0.23952 D11 0.37989 0.00007 0.00000 -0.01534 -0.01984 0.36004 D12 2.85568 0.00088 0.00000 0.04496 0.04547 2.90115 D13 0.12103 -0.00061 0.00000 -0.13916 -0.13690 -0.01587 D14 -2.91182 -0.00069 0.00000 -0.08094 -0.07717 -2.98900 D15 -3.03852 -0.00016 0.00000 -0.08711 -0.08728 -3.12580 D16 0.21182 -0.00023 0.00000 -0.02890 -0.02756 0.18426 D17 -0.32724 0.00025 0.00000 0.08625 0.09743 -0.22982 D18 0.69293 0.00129 0.00000 0.10048 0.08393 0.77686 D19 -2.81080 0.00056 0.00000 0.04408 0.04560 -2.76520 D20 2.83179 -0.00019 0.00000 0.03593 0.04878 2.88057 D21 -2.43122 0.00084 0.00000 0.05015 0.03528 -2.39594 D22 0.34824 0.00012 0.00000 -0.00624 -0.00305 0.34519 D23 2.65934 -0.00160 0.00000 -0.13902 -0.13507 2.52427 D24 -0.13778 -0.00089 0.00000 -0.05813 -0.05885 -0.19663 D25 0.15112 0.00046 0.00000 0.12857 0.13588 0.28701 D26 -3.09817 0.00058 0.00000 0.06846 0.07249 -3.02568 D27 -2.89462 0.00021 0.00000 0.02680 0.03111 -2.86351 D28 0.13927 0.00033 0.00000 -0.03332 -0.03228 0.10699 Item Value Threshold Converged? Maximum Force 0.003412 0.000450 NO RMS Force 0.001129 0.000300 NO Maximum Displacement 0.537707 0.001800 NO RMS Displacement 0.130498 0.001200 NO Predicted change in Energy=-4.156926D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Apr 3 10:20:40 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 0.548040 1.668276 -1.454316 2 6 0 0.298049 0.997866 -0.632761 3 6 0 -0.095993 -1.443444 -0.087392 4 6 0 0.805460 0.777274 0.621781 5 6 0 -0.963012 0.670816 -0.034793 6 6 0 -1.259682 -0.807946 0.079719 7 6 0 0.959389 -0.367673 -0.334914 8 1 0 1.575942 1.379660 1.070937 9 1 0 -1.620782 1.496680 0.286903 10 1 0 -2.177464 -1.257297 0.401137 11 1 0 1.877916 -0.621761 -0.828864 12 1 0 0.077138 -2.542448 -0.082437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089448 0.000000 3 C 3.459199 2.532329 0.000000 4 C 2.273835 1.371131 2.499426 0.000000 5 C 2.300706 1.433458 2.285735 1.889421 0.000000 6 C 3.428235 2.488998 1.336397 2.659241 1.512568 7 C 2.359525 1.546215 1.527214 1.499954 2.205483 8 H 2.741675 2.163646 3.479513 1.076222 2.858563 9 H 2.786588 2.185522 3.333078 2.552711 1.103722 10 H 4.407953 3.504693 2.146120 3.617457 2.320032 11 H 2.721035 2.271041 2.263021 2.282943 3.220586 12 H 4.453537 3.589635 1.112568 3.470868 3.377757 6 7 8 9 10 6 C 0.000000 7 C 2.300008 0.000000 8 H 3.716032 2.325882 0.000000 9 H 2.341926 3.243416 3.293545 0.000000 10 H 1.071238 3.342611 4.635756 2.811998 0.000000 11 H 3.271806 1.073424 2.775989 4.239530 4.285198 12 H 2.195878 2.360456 4.354264 4.397033 2.639828 11 12 11 H 0.000000 12 H 2.736602 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): 7.4210180 5.0660981 3.6476547 Leave Link 202 at Fri Apr 3 10:20:41 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 211.6196173402 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 Fri Apr 3 10:20:42 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.600D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri Apr 3 10:20:44 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 3 10:20:45 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= -230.966674199810 Leave Link 401 at Fri Apr 3 10:20:47 2009, MaxMem= 157286400 cpu: 0.4 (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 Fri Apr 3 10:20:50 2009, MaxMem= 157286400 cpu: 1.5 (Enter /apps/gaussian/g03_e01/g03/l510.exe) Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-07 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 -0.010941 CU -0.014311 UV -0.011005 TOTAL -230.577090 ITN= 1 MaxIt= 64 E= -230.5408320358 DE=-2.31D+02 Acc= 1.00D-07 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5630022703 DE=-2.22D-02 Acc= 1.00D-07 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5791502431 DE=-1.61D-02 Acc= 1.00D-07 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5866180816 DE=-7.47D-03 Acc= 1.00D-07 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5891665584 DE=-2.55D-03 Acc= 1.00D-07 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5904474784 DE=-1.28D-03 Acc= 1.00D-07 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5907903084 DE=-3.43D-04 Acc= 1.00D-07 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5909010167 DE=-1.11D-04 Acc= 1.00D-07 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5909433350 DE=-4.23D-05 Acc= 1.00D-07 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5909584641 DE=-1.51D-05 Acc= 1.00D-07 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5909649887 DE=-6.52D-06 Acc= 1.00D-07 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5909684069 DE=-3.42D-06 Acc= 1.00D-07 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5909699817 DE=-1.57D-06 Acc= 1.00D-07 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5909707374 DE=-7.56D-07 Acc= 1.00D-07 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5909711179 DE=-3.81D-07 Acc= 1.00D-07 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5909713145 DE=-1.97D-07 Acc= 1.00D-07 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5909714183 DE=-1.04D-07 Acc= 1.00D-07 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5909714742 DE=-5.59D-08 Acc= 1.00D-07 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5909715049 ( 110) 0.9443402 ( 135)-0.1846752 ( 147)-0.1664541 ( 11)-0.1012338 ( 146)-0.0981911 ( 40)-0.0739461 ( 175)-0.0709306 ( 96)-0.0531680 ( 170)-0.0491211 ( 162) 0.0443956 ( 169)-0.0425633 ( 143) 0.0404204 ( 93)-0.0391650 ( 33)-0.0244728 ( 29) 0.0198832 ( 41) 0.0187298 ( 32)-0.0172061 ( 28) 0.0148293 ( 129)-0.0143340 ( 173)-0.0125752 ( 105) 0.0122131 ( 116) 0.0108844 ( 31) 0.0108309 ( 115) 0.0101041 ( 123) 0.0094321 ( 107) 0.0088447 ( 1) 0.0082771 ( 133) 0.0078744 ( 74)-0.0074322 ( 68)-0.0074301 ( 24)-0.0073952 ( 15) 0.0060873 ( 9)-0.0058653 ( 55)-0.0058558 ( 157)-0.0054506 ( 84)-0.0053997 ( 60)-0.0050499 ( 149) 0.0050491 ( 113) 0.0050033 ( 56)-0.0048027 ( 62) 0.0047033 ( 81)-0.0046317 ( 30)-0.0045579 ( 70) 0.0044188 ( 8)-0.0042320 ( 112)-0.0041403 ( 111)-0.0039018 ( 106)-0.0033319 ( 102) 0.0033311 ( 78)-0.0032402 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.187788D+01 2 0.224038D-05 0.123109D+00 3 -0.541470D-05 0.360285D-06 0.254962D-01 4 0.547815D-05 0.118599D-04 -0.570188D-07 0.192413D+01 5 0.804370D-05 0.471421D-05 -0.450226D-06 0.196512D-05 0.747049D-01 6 -0.352427D-05 -0.401348D-05 0.233844D-05 -0.155015D-05 -0.287182D-05 6 6 0.197467D+01 MCSCF converged. Leave Link 510 at Fri Apr 3 10:21:24 2009, MaxMem= 157286400 cpu: 32.7 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Apr 3 10:21:25 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) TWLDRV: FMTGEN WAS CALLED 474601 TIMES. Leave Link 702 at Fri Apr 3 10:21:29 2009, MaxMem= 157286400 cpu: 2.8 (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= 929413 KCalc= 0 KAssym= 590621 Leave Link 703 at Fri Apr 3 10:21:39 2009, MaxMem= 157286400 cpu: 8.2 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 6.11466522D-02 1.93794999D-01-2.11924940D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.004102124 -0.003693236 0.008063680 2 6 0.003012683 -0.012228426 -0.095418290 3 6 0.021261046 -0.013197093 -0.019115730 4 6 0.017602871 0.003898816 0.030921423 5 6 -0.029833539 0.012309813 0.055009094 6 6 0.001471877 0.021082897 -0.002177895 7 6 -0.008325169 -0.024658072 0.006668114 8 1 -0.008690305 -0.000505390 0.013748758 9 1 0.006752663 -0.020181732 -0.003758749 10 1 -0.003898573 0.005741068 -0.001009950 11 1 0.006852779 0.003671212 0.007361667 12 1 -0.002104207 0.027760144 -0.000292123 ------------------------------------------------------------------- Cartesian Forces: Max 0.095418290 RMS 0.022695509 Leave Link 716 at Fri Apr 3 10:21:40 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.038763965 RMS 0.010982123 Search for a local minimum. Step number 6 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 6 5 Trust test=-8.61D-02 RLast= 6.82D-01 DXMaxT set to 3.42D-01 Eigenvalues --- -0.01695 0.00061 0.01311 0.01410 0.01954 Eigenvalues --- 0.02058 0.02502 0.02825 0.03999 0.06064 Eigenvalues --- 0.10374 0.12108 0.14644 0.15793 0.16053 Eigenvalues --- 0.16996 0.19243 0.20338 0.23451 0.29464 Eigenvalues --- 0.31474 0.34764 0.35381 0.35478 0.36405 Eigenvalues --- 0.36477 0.37249 0.37919 0.42145 0.65717 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.74651489D-02. Quartic linear search produced a step of -0.70255. Maximum step size ( 0.342) exceeded in Quadratic search. -- Step size scaled by 0.067 Iteration 1 RMS(Cart)= 0.09283451 RMS(Int)= 0.00584262 Iteration 2 RMS(Cart)= 0.00448378 RMS(Int)= 0.00392261 Iteration 3 RMS(Cart)= 0.00003102 RMS(Int)= 0.00392255 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00392255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05876 -0.00929 -0.01467 -0.01363 -0.02830 2.03046 R2 2.59106 0.03876 0.07525 0.05743 0.12755 2.71861 R3 2.70884 0.02511 0.08745 -0.00731 0.08121 2.79005 R4 2.92192 -0.00087 0.04114 -0.05537 -0.00638 2.91554 R5 2.52542 0.01248 0.06345 -0.02228 0.04005 2.56547 R6 2.88602 -0.02032 -0.08339 0.05225 -0.03235 2.85366 R7 2.10245 -0.02775 -0.05284 -0.03132 -0.08416 2.01829 R8 2.83450 0.01188 0.01916 -0.03633 -0.01940 2.81510 R9 2.03376 -0.00077 -0.00089 -0.01159 -0.01248 2.02128 R10 2.85834 -0.02504 -0.14328 0.02466 -0.11835 2.73999 R11 2.08573 -0.02022 -0.04059 -0.02974 -0.07033 2.01540 R12 2.02435 0.00063 0.00300 0.00226 0.00526 2.02960 R13 2.02848 0.00161 0.00444 0.00269 0.00713 2.03561 A1 2.35190 0.00724 -0.06810 0.05805 -0.00910 2.34280 A2 2.28742 0.00169 -0.08245 -0.06699 -0.15152 2.13590 A3 2.20257 0.00123 -0.00099 -0.01273 -0.01229 2.19028 A4 1.47784 -0.01606 0.18330 0.01947 0.20162 1.67946 A5 1.66536 0.00449 0.03996 0.05683 0.09710 1.76246 A6 1.86194 0.00583 0.02554 -0.01079 0.01592 1.87785 A7 2.22016 -0.00035 -0.00537 0.00734 0.00166 2.22182 A8 2.20061 -0.00530 -0.01994 0.00283 -0.01727 2.18334 A9 2.16126 0.01148 0.04974 0.01438 0.06067 2.22193 A10 2.23950 0.00602 -0.01374 0.01255 -0.00327 2.23623 A11 2.01217 -0.01325 -0.04469 -0.03669 -0.08382 1.92835 A12 2.06593 0.01456 0.04581 0.06439 0.10241 2.16834 A13 2.20505 -0.00136 -0.00397 -0.02676 -0.03410 2.17095 A14 1.85943 0.00374 0.03822 0.03295 0.07066 1.93009 A15 2.19454 0.00456 -0.00406 0.00392 -0.00225 2.19229 A16 2.21536 -0.00843 -0.02831 -0.02496 -0.05568 2.15968 A17 1.93664 -0.00797 -0.05824 -0.01078 -0.07212 1.86452 A18 2.07876 -0.00061 0.02463 -0.04943 -0.02280 2.05597 A19 1.94270 -0.01150 0.13008 -0.06251 0.06599 2.00869 A20 2.09344 0.00560 0.00251 0.05794 0.06087 2.15431 A21 2.16759 0.00348 -0.11412 0.00368 -0.11091 2.05668 D1 0.11542 0.00060 -0.02640 0.03635 0.01386 0.12928 D2 -2.44630 0.01436 -0.08096 0.05628 -0.02662 -2.47292 D3 2.24033 0.00066 -0.01562 0.03938 0.02699 2.26732 D4 -0.89309 0.00723 -0.08565 -0.07692 -0.16299 -1.05608 D5 -1.44347 -0.00856 0.03600 0.09087 0.11831 -1.32516 D6 1.70630 -0.00199 -0.03403 -0.02543 -0.07167 1.63462 D7 -0.38439 -0.01360 0.04154 0.07292 0.11360 -0.27079 D8 2.76538 -0.00703 -0.02849 -0.04338 -0.07639 2.68899 D9 -2.30159 0.00201 0.10773 0.00537 0.11202 -2.18958 D10 0.23952 -0.00069 0.06184 0.02391 0.08614 0.32566 D11 0.36004 0.01537 0.01394 -0.05088 -0.03744 0.32260 D12 2.90115 0.01267 -0.03195 -0.03234 -0.06331 2.83784 D13 -0.01587 0.00231 0.09618 0.01935 0.11981 0.10394 D14 -2.98900 0.00404 0.05422 -0.05016 0.00094 -2.98806 D15 -3.12580 -0.00364 0.06132 0.04001 0.10756 -3.01823 D16 0.18426 -0.00191 0.01936 -0.02949 -0.01131 0.17295 D17 -0.22982 -0.01290 -0.06845 0.02495 -0.04559 -0.27541 D18 0.77686 -0.00249 -0.05896 0.05188 0.00268 0.77954 D19 -2.76520 -0.00769 -0.03204 0.04840 0.01868 -2.74652 D20 2.88057 -0.00692 -0.03427 0.00469 -0.03327 2.84731 D21 -2.39594 0.00349 -0.02479 0.03162 0.01501 -2.38094 D22 0.34519 -0.00172 0.00214 0.02814 0.03100 0.37619 D23 2.52427 -0.00729 0.09489 -0.03753 0.05350 2.57778 D24 -0.19663 -0.00217 0.04134 -0.04766 -0.00538 -0.20201 D25 0.28701 0.00606 -0.09546 -0.07379 -0.17009 0.11691 D26 -3.02568 0.00597 -0.05093 0.00055 -0.04749 -3.07316 D27 -2.86351 -0.00103 -0.02186 0.05373 0.02097 -2.84254 D28 0.10699 -0.00112 0.02268 0.12808 0.14358 0.25057 Item Value Threshold Converged? Maximum Force 0.038764 0.000450 NO RMS Force 0.010982 0.000300 NO Maximum Displacement 0.351562 0.001800 NO RMS Displacement 0.093242 0.001200 NO Predicted change in Energy=-3.202889D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Apr 3 10:21:41 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 0.460989 1.583032 -1.448849 2 6 0 0.278562 0.960700 -0.592163 3 6 0 -0.089265 -1.411674 -0.095839 4 6 0 0.943866 0.768963 0.668890 5 6 0 -1.083251 0.671973 -0.100268 6 6 0 -1.262566 -0.754295 0.089273 7 6 0 0.990586 -0.373361 -0.286138 8 1 0 1.761980 1.334303 1.062794 9 1 0 -1.769623 1.415389 0.236863 10 1 0 -2.192204 -1.204823 0.383066 11 1 0 1.922940 -0.571803 -0.787830 12 1 0 0.062986 -2.468404 -0.124797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.074471 0.000000 3 C 3.331919 2.451488 0.000000 4 C 2.319633 1.438626 2.531273 0.000000 5 C 2.243518 1.476433 2.308596 2.170302 0.000000 6 C 3.286268 2.404295 1.357589 2.743102 1.449938 7 C 2.336631 1.542838 1.510094 1.489686 2.329822 8 H 2.839506 2.253662 3.508551 1.069618 3.144318 9 H 2.800957 2.255901 3.305538 2.822683 1.066505 10 H 4.262333 3.427134 2.166678 3.716512 2.232881 11 H 2.686553 2.256287 2.287619 2.208681 3.325192 12 H 4.280848 3.467515 1.068035 3.447671 3.343117 6 7 8 9 10 6 C 0.000000 7 C 2.315758 0.000000 8 H 3.802350 2.308849 0.000000 9 H 2.233029 3.330453 3.627804 0.000000 10 H 1.074020 3.356981 4.748133 2.658094 0.000000 11 H 3.309087 1.077199 2.661571 4.316707 4.325058 12 H 2.177403 2.296885 4.330997 4.309653 2.634473 11 12 11 H 0.000000 12 H 2.737908 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): 7.0133631 5.0874998 3.5602431 Leave Link 202 at Fri Apr 3 10:21:43 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 209.6534293223 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 Fri Apr 3 10:21:44 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.659D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri Apr 3 10:21:45 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 3 10:21:47 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= -230.950001289274 Leave Link 401 at Fri Apr 3 10:21:48 2009, MaxMem= 157286400 cpu: 0.4 (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 Fri Apr 3 10:21:51 2009, MaxMem= 157286400 cpu: 1.5 (Enter /apps/gaussian/g03_e01/g03/l510.exe) Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-07 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 -0.003297 CU -0.007586 UV -0.006693 TOTAL -230.583294 ITN= 1 MaxIt= 64 E= -230.5657183280 DE=-2.31D+02 Acc= 1.00D-07 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5829881781 DE=-1.73D-02 Acc= 1.00D-07 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5883632335 DE=-5.38D-03 Acc= 1.00D-07 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5906053985 DE=-2.24D-03 Acc= 1.00D-07 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5914248161 DE=-8.19D-04 Acc= 1.00D-07 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5917061974 DE=-2.81D-04 Acc= 1.00D-07 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5918138210 DE=-1.08D-04 Acc= 1.00D-07 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5918507962 DE=-3.70D-05 Acc= 1.00D-07 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5918642289 DE=-1.34D-05 Acc= 1.00D-07 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5918699421 DE=-5.71D-06 Acc= 1.00D-07 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5918725159 DE=-2.57D-06 Acc= 1.00D-07 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5918737212 DE=-1.21D-06 Acc= 1.00D-07 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5918743068 DE=-5.86D-07 Acc= 1.00D-07 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5918746015 DE=-2.95D-07 Acc= 1.00D-07 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5918747552 DE=-1.54D-07 Acc= 1.00D-07 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5918748378 DE=-8.27D-08 Acc= 1.00D-07 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5918748836 ( 110) 0.8913710 ( 135)-0.3644325 ( 147)-0.1739694 ( 146)-0.1281708 ( 11)-0.0939362 ( 162) 0.0653415 ( 96)-0.0493468 ( 170)-0.0442006 ( 29) 0.0386538 ( 40)-0.0342763 ( 169)-0.0279133 ( 175)-0.0274828 ( 93)-0.0255645 ( 41) 0.0193783 ( 33)-0.0192698 ( 28) 0.0156668 ( 173)-0.0154411 ( 129)-0.0150356 ( 32)-0.0148217 ( 31) 0.0138605 ( 115) 0.0138105 ( 116) 0.0098817 ( 74)-0.0097990 ( 123) 0.0096939 ( 55)-0.0094274 ( 68)-0.0089228 ( 105) 0.0086808 ( 62) 0.0077117 ( 102) 0.0075481 ( 157)-0.0074090 ( 60)-0.0072201 ( 87)-0.0070842 ( 56)-0.0068416 ( 112)-0.0063937 ( 24)-0.0060434 ( 155)-0.0057990 ( 61) 0.0056655 ( 9)-0.0055528 ( 134) 0.0050887 ( 84)-0.0049104 ( 54) 0.0048315 ( 12)-0.0047625 ( 66)-0.0046273 ( 42)-0.0045248 ( 140)-0.0044100 ( 107) 0.0043881 ( 100) 0.0042619 ( 72) 0.0040202 ( 1) 0.0037773 ( 149) 0.0036239 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.168412D+01 2 -0.332536D-04 0.316970D+00 3 0.336041D-06 0.335523D-05 0.247099D-01 4 -0.253415D-05 -0.238267D-04 0.657018D-06 0.191543D+01 5 -0.151995D-04 -0.505894D-05 0.106098D-05 0.195479D-05 0.833731D-01 6 0.739220D-05 0.202177D-04 -0.264252D-05 -0.145272D-05 -0.832984D-07 6 6 0.197539D+01 MCSCF converged. Leave Link 510 at Fri Apr 3 10:22:22 2009, MaxMem= 157286400 cpu: 29.4 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Apr 3 10:22:23 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) TWLDRV: FMTGEN WAS CALLED 467660 TIMES. Leave Link 702 at Fri Apr 3 10:22:27 2009, MaxMem= 157286400 cpu: 2.8 (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= 921518 KCalc= 0 KAssym= 591166 Leave Link 703 at Fri Apr 3 10:22:36 2009, MaxMem= 157286400 cpu: 8.1 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 6.56738671D-02 1.13722207D-01-2.18165456D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.006770763 0.004672015 0.001940228 2 6 0.000734035 0.000818236 -0.014296470 3 6 0.013528928 0.008741936 -0.009926239 4 6 0.005516368 0.016349716 -0.008231625 5 6 0.003285167 -0.019582895 0.020367532 6 6 -0.007412710 0.004492862 -0.004754096 7 6 -0.019860325 -0.017670151 0.001434148 8 1 -0.000935148 0.003913885 0.007021845 9 1 -0.002358931 0.004632044 0.001086629 10 1 -0.000234079 0.000462154 -0.000403625 11 1 0.000429488 -0.003454914 0.004154475 12 1 0.000536443 -0.003374890 0.001607198 ------------------------------------------------------------------- Cartesian Forces: Max 0.020367532 RMS 0.008746222 Leave Link 716 at Fri Apr 3 10:22:37 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012159120 RMS 0.004692907 Search for a local minimum. Step number 7 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 7 5 Trust test=-8.36D-01 RLast= 3.89D-01 DXMaxT set to 1.71D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.74152. Iteration 1 RMS(Cart)= 0.04696402 RMS(Int)= 0.00157074 Iteration 2 RMS(Cart)= 0.00189805 RMS(Int)= 0.00031744 Iteration 3 RMS(Cart)= 0.00000260 RMS(Int)= 0.00031743 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03046 0.00231 0.00551 0.00000 0.00551 2.03596 R2 2.71861 -0.00574 -0.01515 0.00000 -0.01576 2.70285 R3 2.79005 0.00966 0.03208 0.00000 0.03205 2.82211 R4 2.91554 0.00412 0.04815 0.00000 0.04888 2.96442 R5 2.56547 0.00164 0.03727 0.00000 0.03715 2.60262 R6 2.85366 -0.01123 -0.06403 0.00000 -0.06381 2.78985 R7 2.01829 0.00337 0.00663 0.00000 0.00663 2.02493 R8 2.81510 0.01216 0.03461 0.00000 0.03462 2.84972 R9 2.02128 0.00394 0.00832 0.00000 0.00832 2.02960 R10 2.73999 -0.00738 -0.06346 0.00000 -0.06373 2.67625 R11 2.01540 0.00509 0.00931 0.00000 0.00931 2.02471 R12 2.02960 -0.00010 -0.00073 0.00000 -0.00073 2.02887 R13 2.03561 -0.00093 -0.00060 0.00000 -0.00060 2.03501 A1 2.34280 -0.00769 -0.06513 0.00000 -0.06510 2.27770 A2 2.13590 0.00722 0.02533 0.00000 0.02532 2.16122 A3 2.19028 0.00433 0.00807 0.00000 0.00789 2.19817 A4 1.67946 -0.00171 0.04396 0.00000 0.04363 1.72309 A5 1.76246 -0.01052 -0.02983 0.00000 -0.02967 1.73280 A6 1.87785 0.00153 0.01515 0.00000 0.01561 1.89346 A7 2.22182 -0.00090 -0.00690 0.00000 -0.00706 2.21476 A8 2.18334 -0.00059 -0.00823 0.00000 -0.00840 2.17494 A9 2.22193 0.00311 0.00751 0.00000 0.00695 2.22888 A10 2.23623 0.01026 -0.01208 0.00000 -0.01236 2.22387 A11 1.92835 0.00527 0.01499 0.00000 0.01516 1.94351 A12 2.16834 -0.00390 -0.02758 0.00000 -0.02728 2.14105 A13 2.17095 -0.00064 0.02110 0.00000 0.02135 2.19230 A14 1.93009 -0.00300 -0.01205 0.00000 -0.01203 1.91806 A15 2.19229 0.00197 -0.00262 0.00000 -0.00247 2.18981 A16 2.15968 0.00089 0.01141 0.00000 0.01159 2.17127 A17 1.86452 0.00556 -0.00799 0.00000 -0.00838 1.85614 A18 2.05597 0.00180 0.04290 0.00000 0.04312 2.09908 A19 2.00869 0.00929 0.08836 0.00000 0.08872 2.09741 A20 2.15431 -0.00631 -0.04249 0.00000 -0.04261 2.11170 A21 2.05668 -0.00283 -0.03820 0.00000 -0.03859 2.01809 D1 0.12928 0.00049 -0.03815 0.00000 -0.03804 0.09124 D2 -2.47292 0.00151 -0.06571 0.00000 -0.06556 -2.53847 D3 2.26732 -0.00160 -0.03650 0.00000 -0.03650 2.23082 D4 -1.05608 0.00267 0.03046 0.00000 0.03083 -1.02526 D5 -1.32516 -0.00827 -0.04973 0.00000 -0.05054 -1.37569 D6 1.63462 -0.00400 0.01723 0.00000 0.01679 1.65142 D7 -0.27079 -0.00349 -0.04039 0.00000 -0.04037 -0.31116 D8 2.68899 0.00078 0.02657 0.00000 0.02696 2.71595 D9 -2.18958 -0.00072 0.03064 0.00000 0.03088 -2.15870 D10 0.32566 -0.00176 0.00139 0.00000 0.00136 0.32702 D11 0.32260 0.00237 0.04248 0.00000 0.04272 0.36532 D12 2.83784 0.00133 0.01323 0.00000 0.01320 2.85104 D13 0.10394 -0.00196 0.01267 0.00000 0.01301 0.11695 D14 -2.98806 0.00101 0.05653 0.00000 0.05665 -2.93141 D15 -3.01823 -0.00466 -0.01504 0.00000 -0.01464 -3.03288 D16 0.17295 -0.00169 0.02882 0.00000 0.02900 0.20195 D17 -0.27541 -0.00190 -0.03844 0.00000 -0.03867 -0.31408 D18 0.77954 -0.00490 -0.06422 0.00000 -0.06340 0.71614 D19 -2.74652 -0.00481 -0.04766 0.00000 -0.04749 -2.79401 D20 2.84731 0.00072 -0.01150 0.00000 -0.01179 2.83551 D21 -2.38094 -0.00228 -0.03729 0.00000 -0.03652 -2.41745 D22 0.37619 -0.00219 -0.02073 0.00000 -0.02062 0.35558 D23 2.57778 -0.00160 0.06048 0.00000 0.05991 2.63769 D24 -0.20201 -0.00068 0.04762 0.00000 0.04772 -0.15428 D25 0.11691 0.00475 0.02537 0.00000 0.02496 0.14187 D26 -3.07316 0.00188 -0.01854 0.00000 -0.01859 -3.09176 D27 -2.84254 0.00088 -0.03862 0.00000 -0.03863 -2.88117 D28 0.25057 -0.00199 -0.08253 0.00000 -0.08218 0.16839 Item Value Threshold Converged? Maximum Force 0.012159 0.000450 NO RMS Force 0.004693 0.000300 NO Maximum Displacement 0.155774 0.001800 NO RMS Displacement 0.047226 0.001200 NO Predicted change in Energy=-5.247262D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Apr 3 10:22:39 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 0.460183 1.596098 -1.424649 2 6 0 0.264858 0.967695 -0.571586 3 6 0 -0.088659 -1.402769 -0.124275 4 6 0 0.983272 0.818374 0.656136 5 6 0 -1.105370 0.645094 -0.072959 6 6 0 -1.287501 -0.752372 0.066957 7 6 0 0.979036 -0.390407 -0.245482 8 1 0 1.835453 1.379773 0.991003 9 1 0 -1.799697 1.399052 0.239167 10 1 0 -2.207226 -1.217109 0.368308 11 1 0 1.922383 -0.631751 -0.705398 12 1 0 0.068267 -2.461677 -0.172222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.077385 0.000000 3 C 3.314424 2.438065 0.000000 4 C 2.282136 1.430286 2.586804 0.000000 5 C 2.276495 1.493394 2.286937 2.219016 0.000000 6 C 3.285513 2.403370 1.377247 2.823258 1.416213 7 C 2.367667 1.568705 1.476327 1.508007 2.333833 8 H 2.788106 2.253500 3.562105 1.074019 3.212508 9 H 2.813213 2.259597 3.303020 2.873321 1.071431 10 H 4.271288 3.430448 2.182987 3.795433 2.208304 11 H 2.760192 2.307276 2.230799 2.199674 3.346282 12 H 4.264705 3.458140 1.071546 3.504589 3.322545 6 7 8 9 10 6 C 0.000000 7 C 2.316425 0.000000 8 H 3.892652 2.322904 0.000000 9 H 2.218248 3.340420 3.712135 0.000000 10 H 1.073633 3.348498 4.845080 2.650859 0.000000 11 H 3.303701 1.076882 2.632785 4.343990 4.306874 12 H 2.194775 2.263852 4.385519 4.308568 2.649338 11 12 11 H 0.000000 12 H 2.659070 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): 7.0932163 5.0073025 3.4849381 Leave Link 202 at Fri Apr 3 10:22:40 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 209.0467363021 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 Fri Apr 3 10:22:41 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.605D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri Apr 3 10:22:43 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 3 10:22:44 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= -230.950514135415 Leave Link 401 at Fri Apr 3 10:22:45 2009, MaxMem= 157286400 cpu: 0.4 (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 Fri Apr 3 10:22:48 2009, MaxMem= 157286400 cpu: 1.5 (Enter /apps/gaussian/g03_e01/g03/l510.exe) Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-07 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 -0.000912 CU -0.001708 UV -0.001236 TOTAL -230.592781 ITN= 1 MaxIt= 64 E= -230.5889245403 DE=-2.31D+02 Acc= 1.00D-07 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5932962982 DE=-4.37D-03 Acc= 1.00D-07 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5944830274 DE=-1.19D-03 Acc= 1.00D-07 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5947689745 DE=-2.86D-04 Acc= 1.00D-07 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5948489838 DE=-8.00D-05 Acc= 1.00D-07 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5948738710 DE=-2.49D-05 Acc= 1.00D-07 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5948826191 DE=-8.75D-06 Acc= 1.00D-07 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5948858416 DE=-3.22D-06 Acc= 1.00D-07 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5948870610 DE=-1.22D-06 Acc= 1.00D-07 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5948875319 DE=-4.71D-07 Acc= 1.00D-07 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5948877173 DE=-1.85D-07 Acc= 1.00D-07 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5948877918 DE=-7.45D-08 Acc= 1.00D-07 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5948878225 ( 110) 0.8816502 ( 135)-0.3830344 ( 147)-0.1949265 ( 146)-0.1236710 ( 11)-0.0945109 ( 162) 0.0648927 ( 29) 0.0414031 ( 40)-0.0315642 ( 96)-0.0253192 ( 170)-0.0252580 ( 175)-0.0234518 ( 41) 0.0224365 ( 33)-0.0213856 ( 32)-0.0179061 ( 28) 0.0171089 ( 74)-0.0168385 ( 129)-0.0155931 ( 169)-0.0151779 ( 116) 0.0138638 ( 31) 0.0137225 ( 93)-0.0134563 ( 55)-0.0123948 ( 102) 0.0120481 ( 105) 0.0113461 ( 123) 0.0113019 ( 68)-0.0096689 ( 173)-0.0093087 ( 157)-0.0092931 ( 62) 0.0091997 ( 56)-0.0079190 ( 155)-0.0078186 ( 112)-0.0076951 ( 60)-0.0073547 ( 61) 0.0073077 ( 134) 0.0070285 ( 72) 0.0067902 ( 87)-0.0066811 ( 115) 0.0062838 ( 12)-0.0062114 ( 113) 0.0061916 ( 54) 0.0061284 ( 42)-0.0057632 ( 107) 0.0054769 ( 3)-0.0050328 ( 70) 0.0048951 ( 100) 0.0047188 ( 106)-0.0046749 ( 23) 0.0046599 ( 6) 0.0044021 ( 163)-0.0043367 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.165094D+01 2 -0.222078D-04 0.349829D+00 3 0.119947D-04 0.255921D-05 0.265984D-01 4 -0.864950D-05 -0.822536D-04 0.711197D-06 0.191565D+01 5 -0.474837D-04 0.138056D-05 -0.121391D-05 0.236258D-05 0.836662D-01 6 0.184789D-04 0.776316D-04 -0.163804D-04 0.327707D-05 0.875876D-05 6 6 0.197332D+01 MCSCF converged. Leave Link 510 at Fri Apr 3 10:23:12 2009, MaxMem= 157286400 cpu: 22.9 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Apr 3 10:23:14 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) TWLDRV: FMTGEN WAS CALLED 465492 TIMES. Leave Link 702 at Fri Apr 3 10:23:18 2009, MaxMem= 157286400 cpu: 2.8 (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= 919125 KCalc= 0 KAssym= 593559 Leave Link 703 at Fri Apr 3 10:23:27 2009, MaxMem= 157286400 cpu: 8.2 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 7.86587182D-02 9.91983015D-02-2.24895048D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001365707 0.001189782 0.000739076 2 6 0.001510463 -0.001166778 -0.006629369 3 6 -0.000109185 0.002229191 0.000530153 4 6 0.000828112 0.002149364 -0.001612699 5 6 0.001898534 -0.001365696 0.006419404 6 6 0.001103749 -0.002268657 -0.001608339 7 6 -0.004752037 -0.001898146 -0.001613833 8 1 -0.000876643 0.001005803 0.003008049 9 1 -0.000755687 0.000771342 0.000439143 10 1 -0.000436131 0.000168653 -0.000899475 11 1 0.000068122 -0.000099139 0.000240841 12 1 0.000154995 -0.000715719 0.000987049 ------------------------------------------------------------------- Cartesian Forces: Max 0.006629369 RMS 0.002133102 Leave Link 716 at Fri Apr 3 10:23:28 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003121829 RMS 0.001171347 Search for a local minimum. Step number 8 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 7 5 8 Eigenvalues --- -0.07714 0.00007 0.01208 0.01678 0.01935 Eigenvalues --- 0.02109 0.02313 0.03371 0.04059 0.05293 Eigenvalues --- 0.09910 0.12629 0.13776 0.15810 0.16020 Eigenvalues --- 0.17756 0.19139 0.21836 0.23443 0.26740 Eigenvalues --- 0.30754 0.31896 0.34817 0.35385 0.35529 Eigenvalues --- 0.36479 0.36520 0.37405 0.40287 0.42337 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.75662448D-02. Quartic linear search produced a step of 0.00475. Maximum step size ( 0.171) exceeded in Quadratic search. -- Step size scaled by 0.013 Iteration 1 RMS(Cart)= 0.03189165 RMS(Int)= 0.00050031 Iteration 2 RMS(Cart)= 0.00043574 RMS(Int)= 0.00024174 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00024174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03596 0.00036 -0.00001 0.00993 0.00992 2.04588 R2 2.70285 -0.00050 0.00002 -0.04380 -0.04339 2.65946 R3 2.82211 0.00191 -0.00005 -0.02846 -0.02851 2.79360 R4 2.96442 -0.00084 -0.00008 -0.00706 -0.00726 2.95716 R5 2.60262 -0.00259 -0.00006 -0.02350 -0.02346 2.57916 R6 2.78985 -0.00121 0.00011 0.02111 0.02120 2.81106 R7 2.02493 0.00069 -0.00001 0.03009 0.03008 2.05501 R8 2.84972 0.00288 -0.00006 0.00484 0.00439 2.85411 R9 2.02960 0.00077 -0.00001 0.00427 0.00425 2.03385 R10 2.67625 0.00030 0.00010 0.04974 0.04994 2.72619 R11 2.02471 0.00116 -0.00002 0.02536 0.02534 2.05006 R12 2.02887 0.00005 0.00000 -0.00163 -0.00163 2.02724 R13 2.03501 -0.00002 0.00000 -0.00296 -0.00296 2.03205 A1 2.27770 0.00003 0.00011 0.00904 0.00936 2.28706 A2 2.16122 0.00211 -0.00004 0.04194 0.04191 2.20313 A3 2.19817 0.00119 -0.00001 0.00329 0.00318 2.20136 A4 1.72309 -0.00312 -0.00007 -0.06184 -0.06226 1.66084 A5 1.73280 -0.00260 0.00005 -0.02779 -0.02792 1.70488 A6 1.89346 0.00011 -0.00002 -0.00662 -0.00662 1.88684 A7 2.21476 -0.00016 0.00001 -0.00036 -0.00036 2.21440 A8 2.17494 0.00004 0.00001 0.00700 0.00699 2.18193 A9 2.22888 0.00038 -0.00002 -0.01923 -0.01932 2.20955 A10 2.22387 0.00278 0.00002 0.00746 0.00776 2.23163 A11 1.94351 0.00085 -0.00002 0.02772 0.02743 1.97094 A12 2.14105 -0.00029 0.00005 -0.02936 -0.02946 2.11159 A13 2.19230 -0.00044 -0.00003 0.00525 0.00512 2.19742 A14 1.91806 -0.00051 0.00002 -0.02205 -0.02202 1.89605 A15 2.18981 0.00057 0.00001 0.00293 0.00279 2.19260 A16 2.17127 -0.00011 -0.00002 0.01701 0.01686 2.18813 A17 1.85614 0.00181 0.00001 0.02557 0.02558 1.88171 A18 2.09908 -0.00063 -0.00007 0.00106 0.00130 2.10038 A19 2.09741 -0.00021 -0.00014 -0.02695 -0.02685 2.07056 A20 2.11170 -0.00071 0.00007 -0.01654 -0.01663 2.09507 A21 2.01809 0.00063 0.00006 0.03797 0.03789 2.05599 D1 0.09124 0.00031 0.00006 0.00507 0.00527 0.09651 D2 -2.53847 0.00178 0.00011 0.01858 0.01833 -2.52015 D3 2.23082 -0.00002 0.00006 -0.00398 -0.00366 2.22716 D4 -1.02526 0.00105 -0.00005 0.02935 0.02933 -0.99592 D5 -1.37569 -0.00203 0.00008 -0.02627 -0.02646 -1.40215 D6 1.65142 -0.00096 -0.00003 0.00706 0.00653 1.65795 D7 -0.31116 -0.00108 0.00007 -0.02336 -0.02311 -0.33427 D8 2.71595 -0.00001 -0.00004 0.00997 0.00989 2.72583 D9 -2.15870 -0.00089 -0.00005 -0.03232 -0.03258 -2.19128 D10 0.32702 -0.00046 0.00000 -0.02486 -0.02461 0.30241 D11 0.36532 0.00060 -0.00007 0.00608 0.00568 0.37100 D12 2.85104 0.00103 -0.00002 0.01354 0.01364 2.86468 D13 0.11695 -0.00098 -0.00002 -0.02992 -0.02952 0.08742 D14 -2.93141 -0.00029 -0.00009 -0.00640 -0.00641 -2.93782 D15 -3.03288 -0.00130 0.00003 -0.02775 -0.02733 -3.06020 D16 0.20195 -0.00060 -0.00005 -0.00423 -0.00422 0.19774 D17 -0.31408 -0.00034 0.00006 0.00997 0.01062 -0.30346 D18 0.71614 -0.00003 0.00011 0.00393 0.00364 0.71978 D19 -2.79401 -0.00083 0.00008 -0.00580 -0.00546 -2.79947 D20 2.83551 -0.00003 0.00002 0.00790 0.00852 2.84403 D21 -2.41745 0.00028 0.00007 0.00186 0.00154 -2.41592 D22 0.35558 -0.00052 0.00003 -0.00787 -0.00756 0.34801 D23 2.63769 -0.00186 -0.00010 -0.02146 -0.02164 2.61605 D24 -0.15428 -0.00084 -0.00008 -0.00201 -0.00206 -0.15634 D25 0.14187 0.00155 -0.00004 0.03638 0.03662 0.17849 D26 -3.09176 0.00091 0.00003 0.01229 0.01268 -3.07908 D27 -2.88117 0.00042 0.00006 0.00455 0.00433 -2.87685 D28 0.16839 -0.00022 0.00014 -0.01955 -0.01961 0.14877 Item Value Threshold Converged? Maximum Force 0.003122 0.000450 NO RMS Force 0.001171 0.000300 NO Maximum Displacement 0.122316 0.001800 NO RMS Displacement 0.031949 0.001200 NO Predicted change in Energy=-2.112502D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Apr 3 10:23:29 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 0.491049 1.620372 -1.431688 2 6 0 0.275630 0.978651 -0.586769 3 6 0 -0.094664 -1.415541 -0.121351 4 6 0 0.937493 0.819328 0.644946 5 6 0 -1.065638 0.647435 -0.060758 6 6 0 -1.283567 -0.772763 0.068681 7 6 0 0.969740 -0.386257 -0.264238 8 1 0 1.770726 1.397538 1.005156 9 1 0 -1.748902 1.427533 0.257801 10 1 0 -2.201244 -1.234596 0.377568 11 1 0 1.906899 -0.641501 -0.725630 12 1 0 0.067479 -2.490198 -0.158717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.082635 0.000000 3 C 3.358096 2.466959 0.000000 4 C 2.270108 1.407326 2.578216 0.000000 5 C 2.291141 1.478307 2.280862 2.130750 0.000000 6 C 3.335785 2.434782 1.364831 2.792838 1.442640 7 C 2.370368 1.564861 1.487548 1.510328 2.291874 8 H 2.761419 2.223736 3.558386 1.076269 3.121504 9 H 2.812283 2.239090 3.311092 2.781459 1.084843 10 H 4.321191 3.458802 2.172404 3.760554 2.241377 11 H 2.760294 2.303305 2.229472 2.225366 3.307475 12 H 4.323962 3.501352 1.087463 3.515077 3.337408 6 7 8 9 10 6 C 0.000000 7 C 2.310328 0.000000 8 H 3.862111 2.331279 0.000000 9 H 2.256902 3.309588 3.598225 0.000000 10 H 1.072768 3.344658 4.806095 2.702941 0.000000 11 H 3.290476 1.075314 2.678030 4.314270 4.294840 12 H 2.196956 2.291676 4.401153 4.338357 2.647875 11 12 11 H 0.000000 12 H 2.668808 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): 7.1844780 5.0094954 3.5184440 Leave Link 202 at Fri Apr 3 10:23:31 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 209.5456745644 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 Fri Apr 3 10:23:32 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.609D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri Apr 3 10:23:33 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 3 10:23:34 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= -230.955333415244 Leave Link 401 at Fri Apr 3 10:23:36 2009, MaxMem= 157286400 cpu: 0.4 (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 Fri Apr 3 10:23:39 2009, MaxMem= 157286400 cpu: 1.5 (Enter /apps/gaussian/g03_e01/g03/l510.exe) Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-07 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 -0.000396 CU -0.000851 UV -0.000464 TOTAL -230.593765 ITN= 1 MaxIt= 64 E= -230.5920540720 DE=-2.31D+02 Acc= 1.00D-07 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5941423230 DE=-2.09D-03 Acc= 1.00D-07 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5945557977 DE=-4.13D-04 Acc= 1.00D-07 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5946523747 DE=-9.66D-05 Acc= 1.00D-07 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5946832958 DE=-3.09D-05 Acc= 1.00D-07 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5946945976 DE=-1.13D-05 Acc= 1.00D-07 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5946989786 DE=-4.38D-06 Acc= 1.00D-07 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5947007450 DE=-1.77D-06 Acc= 1.00D-07 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5947014825 DE=-7.38D-07 Acc= 1.00D-07 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5947018014 DE=-3.19D-07 Acc= 1.00D-07 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5947019444 DE=-1.43D-07 Acc= 1.00D-07 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5947020110 DE=-6.66D-08 Acc= 1.00D-07 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5947020432 ( 110) 0.9035687 ( 135)-0.3337445 ( 147)-0.1738374 ( 146)-0.1273326 ( 11)-0.0970504 ( 162) 0.0600582 ( 96)-0.0432796 ( 170)-0.0399965 ( 40)-0.0363694 ( 29) 0.0361577 ( 175)-0.0289590 ( 169)-0.0267817 ( 93)-0.0239652 ( 33)-0.0224966 ( 41) 0.0199634 ( 32)-0.0182802 ( 28) 0.0167496 ( 129)-0.0155705 ( 74)-0.0145637 ( 31) 0.0141567 ( 173)-0.0139076 ( 55)-0.0121501 ( 116) 0.0120456 ( 105) 0.0119700 ( 115) 0.0113471 ( 68)-0.0110422 ( 123) 0.0107131 ( 157)-0.0093413 ( 102) 0.0091654 ( 62) 0.0081282 ( 56)-0.0080903 ( 112)-0.0078972 ( 87)-0.0077147 ( 155)-0.0072779 ( 60)-0.0068465 ( 54) 0.0065159 ( 61) 0.0063231 ( 107) 0.0059612 ( 134) 0.0057295 ( 12)-0.0053259 ( 72) 0.0052893 ( 24)-0.0051682 ( 9)-0.0051291 ( 100) 0.0048971 ( 149) 0.0046612 ( 84)-0.0046136 ( 42)-0.0045615 ( 3)-0.0044802 ( 113) 0.0043403 ( 106)-0.0041614 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.172870D+01 2 0.441167D-04 0.272331D+00 3 -0.353936D-05 -0.314632D-05 0.264616D-01 4 0.356431D-05 0.405334D-04 -0.241256D-05 0.191811D+01 5 0.317820D-04 0.457808D-05 0.100202D-06 -0.134735D-05 0.808667D-01 6 -0.962231D-05 -0.318417D-04 0.478691D-05 -0.306691D-06 -0.660741D-05 6 6 0.197353D+01 MCSCF converged. Leave Link 510 at Fri Apr 3 10:24:03 2009, MaxMem= 157286400 cpu: 22.9 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Apr 3 10:24:04 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) TWLDRV: FMTGEN WAS CALLED 467535 TIMES. Leave Link 702 at Fri Apr 3 10:24:08 2009, MaxMem= 157286400 cpu: 2.8 (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= 921378 KCalc= 0 KAssym= 593406 Leave Link 703 at Fri Apr 3 10:24:18 2009, MaxMem= 157286400 cpu: 8.1 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 6.55727318D-02 1.26377977D-01-2.26257482D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001638194 -0.001452054 0.003102917 2 6 0.000269151 -0.006684396 -0.031223504 3 6 0.004572256 -0.003907497 -0.002519155 4 6 0.007530128 -0.000171535 0.009408396 5 6 -0.012392818 0.007064752 0.018007952 6 6 0.005488651 0.005392803 -0.002425085 7 6 -0.004366834 -0.007098914 -0.000575425 8 1 -0.003420971 -0.000267263 0.005954859 9 1 0.003808709 -0.007931624 -0.001213989 10 1 -0.001610611 0.002090136 -0.001355739 11 1 0.002437099 0.001908498 0.001543532 12 1 -0.000676566 0.011057093 0.001295240 ------------------------------------------------------------------- Cartesian Forces: Max 0.031223504 RMS 0.007738431 Leave Link 716 at Fri Apr 3 10:24:19 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013619543 RMS 0.003981069 Search for a local minimum. Step number 9 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 7 5 9 8 Trust test=-8.79D-02 RLast= 1.71D-01 DXMaxT set to 8.56D-02 Eigenvalues --- 0.00014 0.01200 0.01540 0.01922 0.02075 Eigenvalues --- 0.02183 0.02887 0.03531 0.04291 0.08909 Eigenvalues --- 0.10428 0.12766 0.15632 0.15954 0.16098 Eigenvalues --- 0.18672 0.20117 0.22822 0.26554 0.29693 Eigenvalues --- 0.32659 0.34803 0.35353 0.35451 0.36457 Eigenvalues --- 0.36514 0.36851 0.39962 0.43102 0.58113 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.99186282D-03. Quartic linear search produced a step of -0.58858. Maximum step size ( 0.086) exceeded in Quadratic search. -- Step size scaled by 0.091 Iteration 1 RMS(Cart)= 0.00984934 RMS(Int)= 0.00014387 Iteration 2 RMS(Cart)= 0.00006206 RMS(Int)= 0.00012939 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012939 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04588 -0.00361 -0.00584 0.00123 -0.00461 2.04128 R2 2.65946 0.01362 0.02554 -0.01022 0.01508 2.67455 R3 2.79360 0.00653 0.01678 -0.00682 0.00999 2.80358 R4 2.95716 -0.00183 0.00428 -0.00615 -0.00179 2.95536 R5 2.57916 0.00053 0.01381 -0.01155 0.00219 2.58135 R6 2.81106 -0.00733 -0.01248 0.00462 -0.00789 2.80317 R7 2.05501 -0.01107 -0.01770 0.00468 -0.01302 2.04199 R8 2.85411 0.00281 -0.00258 0.00287 0.00051 2.85461 R9 2.03385 -0.00080 -0.00250 0.00084 -0.00166 2.03220 R10 2.72619 -0.00858 -0.02939 0.01700 -0.01242 2.71377 R11 2.05006 -0.00846 -0.01492 0.00388 -0.01104 2.03902 R12 2.02724 0.00009 0.00096 -0.00033 0.00063 2.02787 R13 2.03205 0.00101 0.00174 -0.00051 0.00124 2.03328 A1 2.28706 0.00404 -0.00551 0.01559 0.00994 2.29700 A2 2.20313 0.00061 -0.02467 0.01291 -0.01175 2.19138 A3 2.20136 0.00039 -0.00187 0.00565 0.00388 2.20523 A4 1.66084 -0.00712 0.03664 -0.03717 -0.00033 1.66050 A5 1.70488 0.00209 0.01643 -0.01006 0.00644 1.71132 A6 1.88684 0.00195 0.00389 -0.00397 -0.00012 1.88673 A7 2.21440 -0.00012 0.00021 0.00143 0.00165 2.21605 A8 2.18193 -0.00184 -0.00412 0.00251 -0.00159 2.18034 A9 2.20955 0.00345 0.01137 0.00336 0.01476 2.22432 A10 2.23163 0.00199 -0.00457 0.01052 0.00578 2.23741 A11 1.97094 -0.00554 -0.01614 0.00436 -0.01167 1.95927 A12 2.11159 0.00555 0.01734 -0.00347 0.01388 2.12547 A13 2.19742 0.00015 -0.00301 -0.00092 -0.00394 2.19348 A14 1.89605 0.00255 0.01296 -0.00496 0.00800 1.90405 A15 2.19260 0.00119 -0.00164 0.00313 0.00155 2.19415 A16 2.18813 -0.00374 -0.00993 0.00147 -0.00842 2.17971 A17 1.88171 -0.00320 -0.01505 0.00827 -0.00683 1.87489 A18 2.10038 -0.00054 -0.00076 -0.00525 -0.00613 2.09425 A19 2.07056 -0.00584 0.01580 -0.01444 0.00122 2.07178 A20 2.09507 0.00298 0.00979 0.00295 0.01284 2.10791 A21 2.05599 0.00181 -0.02230 0.00899 -0.01325 2.04274 D1 0.09651 0.00047 -0.00310 0.00475 0.00153 0.09804 D2 -2.52015 0.00584 -0.01079 0.02119 0.01065 -2.50950 D3 2.22716 0.00047 0.00215 -0.00269 -0.00069 2.22647 D4 -0.99592 0.00241 -0.01727 -0.00305 -0.02043 -1.01635 D5 -1.40215 -0.00282 0.01558 -0.01557 0.00020 -1.40196 D6 1.65795 -0.00088 -0.00384 -0.01593 -0.01954 1.63841 D7 -0.33427 -0.00431 0.01360 -0.01520 -0.00172 -0.33600 D8 2.72583 -0.00237 -0.00582 -0.01556 -0.02147 2.70437 D9 -2.19128 -0.00031 0.01917 -0.00251 0.01675 -2.17453 D10 0.30241 -0.00027 0.01449 0.00731 0.02165 0.32406 D11 0.37100 0.00457 -0.00334 0.01346 0.01032 0.38132 D12 2.86468 0.00461 -0.00803 0.02329 0.01522 2.87991 D13 0.08742 0.00044 0.01738 -0.00378 0.01341 0.10083 D14 -2.93782 0.00077 0.00378 -0.00051 0.00317 -2.93465 D15 -3.06020 -0.00100 0.01608 -0.00871 0.00721 -3.05299 D16 0.19774 -0.00067 0.00248 -0.00544 -0.00302 0.19471 D17 -0.30346 -0.00328 -0.00625 -0.00785 -0.01439 -0.31785 D18 0.71978 0.00093 -0.00214 -0.00855 -0.01043 0.70935 D19 -2.79947 -0.00178 0.00321 -0.01403 -0.01092 -2.81040 D20 2.84403 -0.00188 -0.00501 -0.00304 -0.00837 2.83566 D21 -2.41592 0.00232 -0.00091 -0.00373 -0.00441 -2.42033 D22 0.34801 -0.00038 0.00445 -0.00922 -0.00490 0.34311 D23 2.61605 -0.00386 0.01274 -0.02160 -0.00882 2.60723 D24 -0.15634 -0.00152 0.00121 -0.01507 -0.01388 -0.17022 D25 0.17849 0.00248 -0.02155 0.01366 -0.00804 0.17045 D26 -3.07908 0.00255 -0.00746 0.01054 0.00291 -3.07617 D27 -2.87685 0.00015 -0.00255 0.01417 0.01166 -2.86519 D28 0.14877 0.00022 0.01154 0.01105 0.02260 0.17138 Item Value Threshold Converged? Maximum Force 0.013620 0.000450 NO RMS Force 0.003981 0.000300 NO Maximum Displacement 0.028817 0.001800 NO RMS Displacement 0.009851 0.001200 NO Predicted change in Energy=-7.376267D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Apr 3 10:24:20 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 0.480712 1.605122 -1.444954 2 6 0 0.275483 0.971222 -0.594731 3 6 0 -0.093163 -1.412077 -0.126261 4 6 0 0.940307 0.817604 0.645233 5 6 0 -1.071973 0.649392 -0.063852 6 6 0 -1.280012 -0.765140 0.070714 7 6 0 0.972243 -0.389037 -0.263009 8 1 0 1.769898 1.391557 1.017823 9 1 0 -1.751199 1.419655 0.267196 10 1 0 -2.199486 -1.223578 0.380477 11 1 0 1.916263 -0.634603 -0.717132 12 1 0 0.065927 -2.480116 -0.166504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.080198 0.000000 3 C 3.342420 2.456721 0.000000 4 C 2.280415 1.415309 2.575798 0.000000 5 C 2.287290 1.483592 2.282897 2.140179 0.000000 6 C 3.318967 2.424321 1.365993 2.786568 1.436067 7 C 2.369656 1.563911 1.483375 1.510597 2.301482 8 H 2.787988 2.238367 3.555318 1.075392 3.130025 9 H 2.819093 2.247543 3.304935 2.783807 1.079002 10 H 4.303163 3.448718 2.174606 3.754307 2.230859 11 H 2.758061 2.299090 2.234142 2.217529 3.317375 12 H 4.300658 3.484111 1.080573 3.506909 3.331543 6 7 8 9 10 6 C 0.000000 7 C 2.307699 0.000000 8 H 3.853609 2.333944 0.000000 9 H 2.243647 3.312041 3.600327 0.000000 10 H 1.073104 3.342215 4.795952 2.683370 0.000000 11 H 3.294528 1.075967 2.671482 4.317309 4.300120 12 H 2.192936 2.281082 4.392721 4.324148 2.647673 11 12 11 H 0.000000 12 H 2.670741 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): 7.1490929 5.0285419 3.5279403 Leave Link 202 at Fri Apr 3 10:24:22 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 209.5969511868 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 Fri Apr 3 10:24:23 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.601D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri Apr 3 10:24:24 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 3 10:24:25 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= -230.955773587037 Leave Link 401 at Fri Apr 3 10:24:27 2009, MaxMem= 157286400 cpu: 0.4 (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 Fri Apr 3 10:24:30 2009, MaxMem= 157286400 cpu: 1.5 (Enter /apps/gaussian/g03_e01/g03/l510.exe) Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-07 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 -0.000018 CU -0.000075 UV -0.000033 TOTAL -230.595678 ITN= 1 MaxIt= 64 E= -230.5955520950 DE=-2.31D+02 Acc= 1.00D-07 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5957055179 DE=-1.53D-04 Acc= 1.00D-07 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5957230880 DE=-1.76D-05 Acc= 1.00D-07 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5957269726 DE=-3.88D-06 Acc= 1.00D-07 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5957280916 DE=-1.12D-06 Acc= 1.00D-07 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5957284872 DE=-3.96D-07 Acc= 1.00D-07 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5957286481 DE=-1.61D-07 Acc= 1.00D-07 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5957287179 DE=-6.99D-08 Acc= 1.00D-07 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5957287495 ( 110) 0.9020485 ( 135)-0.3372331 ( 147)-0.1767831 ( 146)-0.1263109 ( 11)-0.0966077 ( 162) 0.0602811 ( 96)-0.0418750 ( 170)-0.0386798 ( 40)-0.0364837 ( 29) 0.0364176 ( 175)-0.0290096 ( 169)-0.0257526 ( 93)-0.0230906 ( 33)-0.0224113 ( 41) 0.0202523 ( 32)-0.0185825 ( 28) 0.0168454 ( 129)-0.0154977 ( 74)-0.0144777 ( 31) 0.0140066 ( 173)-0.0134741 ( 55)-0.0121332 ( 116) 0.0120731 ( 105) 0.0118780 ( 115) 0.0110153 ( 68)-0.0108869 ( 123) 0.0108196 ( 102) 0.0093383 ( 157)-0.0092486 ( 62) 0.0082186 ( 56)-0.0080172 ( 112)-0.0078635 ( 155)-0.0073914 ( 60)-0.0068527 ( 87)-0.0067908 ( 61) 0.0065211 ( 54) 0.0062522 ( 107) 0.0059085 ( 134) 0.0058115 ( 72) 0.0054491 ( 12)-0.0052601 ( 24)-0.0050248 ( 9)-0.0049551 ( 100) 0.0048714 ( 113) 0.0048245 ( 42)-0.0046464 ( 3)-0.0045071 ( 84)-0.0044581 ( 149) 0.0044261 ( 106)-0.0042001 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.172317D+01 2 0.321981D-04 0.277884D+00 3 -0.180470D-04 -0.330641D-05 0.263176D-01 4 -0.695664D-06 0.497792D-05 -0.644210D-06 0.191795D+01 5 0.118245D-04 0.148942D-05 0.915558D-06 0.170447D-05 0.810382D-01 6 -0.274591D-05 0.195566D-05 -0.592090D-05 0.325778D-06 -0.105054D-05 6 6 0.197364D+01 MCSCF converged. Leave Link 510 at Fri Apr 3 10:24:47 2009, MaxMem= 157286400 cpu: 16.3 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Apr 3 10:24:49 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) TWLDRV: FMTGEN WAS CALLED 468007 TIMES. Leave Link 702 at Fri Apr 3 10:24:53 2009, MaxMem= 157286400 cpu: 2.8 (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= 920636 KCalc= 0 KAssym= 592048 Leave Link 703 at Fri Apr 3 10:25:02 2009, MaxMem= 157286400 cpu: 8.2 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 7.01546668D-02 1.22669936D-01-2.17870650D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000037045 -0.000123655 0.002311963 2 6 -0.000139651 -0.004788900 -0.022273511 3 6 0.002792335 -0.001809092 -0.001354507 4 6 0.003768015 0.000413816 0.004126366 5 6 -0.004334322 0.004437375 0.015606580 6 6 0.002696899 0.001404372 -0.002442434 7 6 -0.003843482 -0.003854264 -0.001051571 8 1 -0.002776734 0.000353484 0.004869809 9 1 0.001843855 -0.004114430 -0.001001173 10 1 -0.001130122 0.001281533 -0.001309454 11 1 0.001373887 0.000727185 0.001134292 12 1 -0.000287725 0.006072576 0.001383642 ------------------------------------------------------------------- Cartesian Forces: Max 0.022273511 RMS 0.005262031 Leave Link 716 at Fri Apr 3 10:25:03 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007024816 RMS 0.002529584 Search for a local minimum. Step number 10 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 6 7 5 9 8 10 Trust test= 1.14D+00 RLast= 1.41D-01 DXMaxT set to 1.21D-01 Maximum step size ( 0.121) exceeded in linear search. -- Step size scaled by 0.429 Quartic linear search produced a step of 0.85790. Iteration 1 RMS(Cart)= 0.02537053 RMS(Int)= 0.00040445 Iteration 2 RMS(Cart)= 0.00035317 RMS(Int)= 0.00022568 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00022568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04128 -0.00188 0.00456 0.00000 0.00456 2.04584 R2 2.67455 0.00702 -0.02428 0.00000 -0.02373 2.65082 R3 2.80358 0.00387 -0.01589 0.00000 -0.01598 2.78760 R4 2.95536 -0.00152 -0.00777 0.00000 -0.00802 2.94734 R5 2.58135 -0.00044 -0.01825 0.00000 -0.01811 2.56325 R6 2.80317 -0.00438 0.01143 0.00000 0.01151 2.81468 R7 2.04199 -0.00610 0.01464 0.00000 0.01464 2.05662 R8 2.85461 0.00267 0.00420 0.00000 0.00381 2.85843 R9 2.03220 -0.00027 0.00223 0.00000 0.00223 2.03442 R10 2.71377 -0.00393 0.03219 0.00000 0.03221 2.74598 R11 2.03902 -0.00441 0.01227 0.00000 0.01227 2.05129 R12 2.02787 0.00004 -0.00086 0.00000 -0.00086 2.02702 R13 2.03328 0.00056 -0.00148 0.00000 -0.00148 2.03180 A1 2.29700 0.00282 0.01655 0.00000 0.01659 2.31359 A2 2.19138 0.00180 0.02588 0.00000 0.02586 2.21724 A3 2.20523 0.00072 0.00606 0.00000 0.00573 2.21096 A4 1.66050 -0.00676 -0.05369 0.00000 -0.05407 1.60644 A5 1.71132 -0.00003 -0.01842 0.00000 -0.01861 1.69271 A6 1.88673 0.00090 -0.00578 0.00000 -0.00575 1.88097 A7 2.21605 -0.00002 0.00111 0.00000 0.00109 2.21714 A8 2.18034 -0.00089 0.00464 0.00000 0.00462 2.18496 A9 2.22432 0.00178 -0.00391 0.00000 -0.00401 2.22030 A10 2.23741 0.00226 0.01161 0.00000 0.01207 2.24948 A11 1.95927 -0.00261 0.01352 0.00000 0.01325 1.97252 A12 2.12547 0.00282 -0.01337 0.00000 -0.01329 2.11217 A13 2.19348 -0.00001 0.00102 0.00000 0.00108 2.19456 A14 1.90405 0.00094 -0.01202 0.00000 -0.01208 1.89197 A15 2.19415 0.00108 0.00372 0.00000 0.00366 2.19782 A16 2.17971 -0.00208 0.00724 0.00000 0.00722 2.18693 A17 1.87489 -0.00083 0.01609 0.00000 0.01614 1.89103 A18 2.09425 -0.00054 -0.00415 0.00000 -0.00403 2.09022 A19 2.07178 -0.00411 -0.02199 0.00000 -0.02175 2.05003 A20 2.10791 0.00124 -0.00325 0.00000 -0.00342 2.10449 A21 2.04274 0.00209 0.02114 0.00000 0.02104 2.06378 D1 0.09804 0.00046 0.00584 0.00000 0.00577 0.10381 D2 -2.50950 0.00469 0.02486 0.00000 0.02457 -2.48493 D3 2.22647 0.00019 -0.00373 0.00000 -0.00355 2.22292 D4 -1.01635 0.00228 0.00764 0.00000 0.00773 -1.00862 D5 -1.40196 -0.00296 -0.02253 0.00000 -0.02258 -1.42453 D6 1.63841 -0.00087 -0.01116 0.00000 -0.01130 1.62711 D7 -0.33600 -0.00350 -0.02130 0.00000 -0.02100 -0.35700 D8 2.70437 -0.00141 -0.00993 0.00000 -0.00972 2.69465 D9 -2.17453 -0.00090 -0.01358 0.00000 -0.01363 -2.18816 D10 0.32406 -0.00060 -0.00254 0.00000 -0.00231 0.32174 D11 0.38132 0.00335 0.01372 0.00000 0.01340 0.39471 D12 2.87991 0.00365 0.02476 0.00000 0.02471 2.90462 D13 0.10083 -0.00037 -0.01383 0.00000 -0.01373 0.08710 D14 -2.93465 0.00033 -0.00278 0.00000 -0.00265 -2.93730 D15 -3.05299 -0.00150 -0.01726 0.00000 -0.01722 -3.07022 D16 0.19471 -0.00080 -0.00621 0.00000 -0.00614 0.18857 D17 -0.31785 -0.00216 -0.00324 0.00000 -0.00277 -0.32062 D18 0.70935 0.00025 -0.00583 0.00000 -0.00647 0.70288 D19 -2.81040 -0.00167 -0.01406 0.00000 -0.01401 -2.82441 D20 2.83566 -0.00106 0.00012 0.00000 0.00067 2.83633 D21 -2.42033 0.00134 -0.00247 0.00000 -0.00303 -2.42336 D22 0.34311 -0.00057 -0.01070 0.00000 -0.01057 0.33254 D23 2.60723 -0.00332 -0.02613 0.00000 -0.02610 2.58112 D24 -0.17022 -0.00136 -0.01367 0.00000 -0.01375 -0.18397 D25 0.17045 0.00263 0.02452 0.00000 0.02481 0.19526 D26 -3.07617 0.00217 0.01337 0.00000 0.01356 -3.06261 D27 -2.86519 0.00026 0.01371 0.00000 0.01384 -2.85134 D28 0.17138 -0.00021 0.00257 0.00000 0.00259 0.17397 Item Value Threshold Converged? Maximum Force 0.007025 0.000450 NO RMS Force 0.002530 0.000300 NO Maximum Displacement 0.109878 0.001800 NO RMS Displacement 0.025502 0.001200 NO Predicted change in Energy=-6.297485D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Apr 3 10:25:05 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 0.498438 1.612823 -1.461607 2 6 0 0.284542 0.974280 -0.613928 3 6 0 -0.096994 -1.419833 -0.127874 4 6 0 0.903229 0.816600 0.635102 5 6 0 -1.042702 0.652911 -0.056102 6 6 0 -1.273594 -0.775832 0.073930 7 6 0 0.966307 -0.387670 -0.278001 8 1 0 1.711753 1.401100 1.039637 9 1 0 -1.708200 1.436926 0.291368 10 1 0 -2.192727 -1.228876 0.390986 11 1 0 1.910898 -0.636781 -0.727120 12 1 0 0.064051 -2.495648 -0.161391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.082612 0.000000 3 C 3.366064 2.472569 0.000000 4 C 2.279038 1.402751 2.565972 0.000000 5 C 2.296080 1.475135 2.279427 2.071521 0.000000 6 C 3.347184 2.442095 1.356411 2.754870 1.453109 7 C 2.371033 1.559667 1.489465 1.512614 2.273360 8 H 2.788043 2.225621 3.548565 1.076569 3.057360 9 H 2.823670 2.237102 3.306482 2.706015 1.085497 10 H 4.330095 3.464189 2.167436 3.718670 2.250238 11 H 2.755946 2.292023 2.236939 2.232345 3.292009 12 H 4.331142 3.506252 1.088318 3.508505 3.339073 6 7 8 9 10 6 C 0.000000 7 C 2.300365 0.000000 8 H 3.818890 2.343408 0.000000 9 H 2.265493 3.287297 3.501039 0.000000 10 H 1.072650 3.336864 4.752103 2.711307 0.000000 11 H 3.286641 1.075183 2.704450 4.293653 4.294238 12 H 2.191447 2.295916 4.397959 4.337165 2.646295 11 12 11 H 0.000000 12 H 2.680724 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): 7.2164426 5.0394486 3.5643908 Leave Link 202 at Fri Apr 3 10:25:06 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 210.1209774641 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 Fri Apr 3 10:25:07 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.594D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri Apr 3 10:25:09 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 3 10:25:10 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= -230.960668547567 Leave Link 401 at Fri Apr 3 10:25:12 2009, MaxMem= 157286400 cpu: 0.5 (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 Fri Apr 3 10:25:15 2009, MaxMem= 157286400 cpu: 1.4 (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-07 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 -0.000296 CU -0.000470 UV -0.000349 TOTAL -230.595763 ITN= 1 MaxIt= 64 E= -230.5946474668 DE=-2.31D+02 Acc= 1.00D-07 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5960752442 DE=-1.43D-03 Acc= 1.00D-07 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5963156925 DE=-2.40D-04 Acc= 1.00D-07 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5963797204 DE=-6.40D-05 Acc= 1.00D-07 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5964010724 DE=-2.14D-05 Acc= 1.00D-07 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5964088624 DE=-7.79D-06 Acc= 1.00D-07 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5964118519 DE=-2.99D-06 Acc= 1.00D-07 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5964130427 DE=-1.19D-06 Acc= 1.00D-07 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5964135342 DE=-4.92D-07 Acc= 1.00D-07 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5964137451 DE=-2.11D-07 Acc= 1.00D-07 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5964138395 DE=-9.44D-08 Acc= 1.00D-07 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5964138839 ( 110) 0.9174726 ( 135)-0.2968499 ( 147)-0.1602960 ( 146)-0.1271218 ( 11)-0.0981138 ( 162) 0.0558925 ( 96)-0.0533117 ( 170)-0.0480583 ( 40)-0.0410330 ( 169)-0.0348507 ( 175)-0.0344602 ( 29) 0.0319946 ( 93)-0.0311049 ( 33)-0.0232156 ( 32)-0.0188794 ( 41) 0.0182805 ( 28) 0.0164022 ( 129)-0.0151848 ( 173)-0.0147855 ( 31) 0.0140735 ( 115) 0.0126870 ( 74)-0.0125043 ( 105) 0.0120464 ( 55)-0.0115142 ( 68)-0.0114016 ( 116) 0.0109189 ( 123) 0.0103752 ( 157)-0.0088993 ( 56)-0.0077467 ( 112)-0.0076098 ( 102) 0.0073440 ( 62) 0.0073191 ( 155)-0.0068611 ( 87)-0.0063671 ( 60)-0.0063570 ( 107) 0.0063498 ( 9)-0.0061633 ( 54) 0.0060794 ( 61) 0.0057189 ( 24)-0.0056132 ( 84)-0.0054782 ( 149) 0.0052029 ( 134) 0.0047668 ( 100) 0.0046716 ( 1) 0.0046170 ( 12)-0.0044605 ( 72) 0.0043621 ( 3)-0.0041160 ( 67)-0.0040818 ( 81)-0.0040308 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.177877D+01 2 0.438870D-04 0.222478D+00 3 -0.741852D-05 -0.371056D-05 0.260447D-01 4 0.539607D-05 0.509387D-04 -0.270327D-05 0.191996D+01 5 0.394495D-04 0.595051D-05 0.851315D-06 -0.326068D-06 0.787877D-01 6 -0.124286D-04 -0.404155D-04 0.707225D-05 -0.942578D-06 -0.953931D-05 6 6 0.197396D+01 MCSCF converged. Leave Link 510 at Fri Apr 3 10:25:37 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 Fri Apr 3 10:25:39 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) TWLDRV: FMTGEN WAS CALLED 469449 TIMES. Leave Link 702 at Fri Apr 3 10:25:43 2009, MaxMem= 157286400 cpu: 2.8 (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= 922557 KCalc= 0 KAssym= 591177 Leave Link 703 at Fri Apr 3 10:25:53 2009, MaxMem= 157286400 cpu: 8.1 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 6.64663278D-02 1.42067254D-01-2.07912860D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001031955 -0.001163902 0.003713671 2 6 -0.001646668 -0.007364792 -0.037430991 3 6 0.006490991 -0.006028169 -0.003028502 4 6 0.005080034 -0.001733428 0.009739302 5 6 -0.008356940 0.009822546 0.024909431 6 6 0.002376109 0.005205788 -0.002813993 7 6 -0.002038998 -0.005360370 -0.000342867 8 1 -0.004494727 -0.000382546 0.006290021 9 1 0.003545595 -0.008210200 -0.002679167 10 1 -0.001758377 0.002215719 -0.001658019 11 1 0.002459534 0.001341663 0.001801628 12 1 -0.000624598 0.011657691 0.001499487 ------------------------------------------------------------------- Cartesian Forces: Max 0.037430991 RMS 0.008902997 Leave Link 716 at Fri Apr 3 10:25:54 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013840687 RMS 0.004427696 Search for a local minimum. Step number 11 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 6 7 5 9 8 10 11 Eigenvalues --- -0.00960 0.00000 0.00832 0.01370 0.01821 Eigenvalues --- 0.02012 0.02109 0.03104 0.03436 0.04756 Eigenvalues --- 0.09501 0.11569 0.12987 0.15788 0.16016 Eigenvalues --- 0.18217 0.18355 0.19771 0.24249 0.26498 Eigenvalues --- 0.30831 0.33027 0.34817 0.35400 0.35506 Eigenvalues --- 0.36412 0.36504 0.36972 0.41996 36.89358 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.10394642D-02. Skip linear search -- no minimum in search direction. Maximum step size ( 0.121) exceeded in Quadratic search. -- Step size scaled by 0.051 Iteration 1 RMS(Cart)= 0.01390141 RMS(Int)= 0.00030246 Iteration 2 RMS(Cart)= 0.00023698 RMS(Int)= 0.00016069 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00016069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04584 -0.00380 0.00000 0.00162 0.00162 2.04746 R2 2.65082 0.01384 0.00000 -0.00216 -0.00198 2.64884 R3 2.78760 0.00560 0.00000 0.01924 0.01922 2.80682 R4 2.94734 -0.00189 0.00000 -0.02008 -0.02000 2.92735 R5 2.56325 0.00311 0.00000 -0.02926 -0.02930 2.53395 R6 2.81468 -0.00693 0.00000 0.00219 0.00213 2.81681 R7 2.05662 -0.01166 0.00000 0.00287 0.00287 2.05949 R8 2.85843 0.00249 0.00000 0.02091 0.02078 2.87920 R9 2.03442 -0.00122 0.00000 0.00486 0.00486 2.03928 R10 2.74598 -0.00732 0.00000 0.01350 0.01349 2.75947 R11 2.05129 -0.00896 0.00000 0.00695 0.00695 2.05824 R12 2.02702 0.00008 0.00000 0.00036 0.00036 2.02737 R13 2.03180 0.00110 0.00000 -0.00106 -0.00106 2.03075 A1 2.31359 0.00581 0.00000 0.00415 0.00379 2.31738 A2 2.21724 0.00167 0.00000 -0.01038 -0.01046 2.20678 A3 2.21096 0.00009 0.00000 0.01555 0.01567 2.22663 A4 1.60644 -0.01076 0.00000 -0.00629 -0.00625 1.60019 A5 1.69271 0.00233 0.00000 -0.00686 -0.00691 1.68580 A6 1.88097 0.00126 0.00000 0.00158 0.00153 1.88250 A7 2.21714 0.00028 0.00000 -0.00067 -0.00074 2.21640 A8 2.18496 -0.00157 0.00000 -0.00120 -0.00125 2.18370 A9 2.22030 0.00271 0.00000 0.02006 0.01967 2.23998 A10 2.24948 0.00137 0.00000 0.04026 0.04007 2.28954 A11 1.97252 -0.00551 0.00000 -0.00444 -0.00454 1.96798 A12 2.11217 0.00552 0.00000 0.01834 0.01813 2.13030 A13 2.19456 0.00027 0.00000 -0.01639 -0.01647 2.17809 A14 1.89197 0.00194 0.00000 0.00104 0.00094 1.89290 A15 2.19782 0.00162 0.00000 0.01249 0.01239 2.21021 A16 2.18693 -0.00362 0.00000 -0.01039 -0.01057 2.17635 A17 1.89103 -0.00298 0.00000 0.00769 0.00772 1.89874 A18 2.09022 -0.00063 0.00000 -0.01328 -0.01330 2.07692 A19 2.05003 -0.00820 0.00000 0.00658 0.00648 2.05652 A20 2.10449 0.00298 0.00000 0.00448 0.00450 2.10899 A21 2.06378 0.00396 0.00000 -0.00909 -0.00906 2.05472 D1 0.10381 0.00053 0.00000 0.00945 0.00942 0.11322 D2 -2.48493 0.00748 0.00000 0.03581 0.03601 -2.44892 D3 2.22292 0.00048 0.00000 0.01495 0.01499 2.23791 D4 -1.00862 0.00365 0.00000 -0.01438 -0.01464 -1.02325 D5 -1.42453 -0.00350 0.00000 -0.00226 -0.00227 -1.42681 D6 1.62711 -0.00034 0.00000 -0.03160 -0.03190 1.59521 D7 -0.35700 -0.00585 0.00000 0.01129 0.01125 -0.34575 D8 2.69465 -0.00268 0.00000 -0.01804 -0.01837 2.67627 D9 -2.18816 -0.00102 0.00000 0.01315 0.01318 -2.17498 D10 0.32174 -0.00085 0.00000 0.01416 0.01421 0.33595 D11 0.39471 0.00601 0.00000 0.00464 0.00453 0.39924 D12 2.90462 0.00619 0.00000 0.00566 0.00555 2.91017 D13 0.08710 0.00004 0.00000 0.02289 0.02279 0.10989 D14 -2.93730 0.00085 0.00000 -0.00443 -0.00480 -2.94211 D15 -3.07022 -0.00179 0.00000 0.00331 0.00329 -3.06692 D16 0.18857 -0.00098 0.00000 -0.02401 -0.02430 0.16427 D17 -0.32062 -0.00385 0.00000 -0.02110 -0.02112 -0.34174 D18 0.70288 0.00034 0.00000 -0.01814 -0.01814 0.68474 D19 -2.82441 -0.00245 0.00000 -0.01455 -0.01459 -2.83900 D20 2.83633 -0.00208 0.00000 -0.00198 -0.00209 2.83424 D21 -2.42336 0.00211 0.00000 0.00098 0.00090 -2.42246 D22 0.33254 -0.00068 0.00000 0.00457 0.00445 0.33698 D23 2.58112 -0.00472 0.00000 -0.01817 -0.01836 2.56276 D24 -0.18397 -0.00185 0.00000 -0.02464 -0.02474 -0.20871 D25 0.19526 0.00371 0.00000 -0.02334 -0.02331 0.17195 D26 -3.06261 0.00335 0.00000 0.00568 0.00553 -3.05708 D27 -2.85134 0.00008 0.00000 0.00547 0.00512 -2.84622 D28 0.17397 -0.00029 0.00000 0.03449 0.03397 0.20793 Item Value Threshold Converged? Maximum Force 0.013841 0.000450 NO RMS Force 0.004428 0.000300 NO Maximum Displacement 0.049998 0.001800 NO RMS Displacement 0.013868 0.001200 NO Predicted change in Energy=-6.318812D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Apr 3 10:25:56 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 0.507502 1.608640 -1.473112 2 6 0 0.300882 0.967799 -0.624265 3 6 0 -0.106398 -1.420693 -0.136154 4 6 0 0.907720 0.825720 0.631256 5 6 0 -1.037212 0.652505 -0.061933 6 6 0 -1.265188 -0.782545 0.082951 7 6 0 0.961544 -0.391336 -0.283764 8 1 0 1.694224 1.423103 1.066095 9 1 0 -1.707288 1.428514 0.305636 10 1 0 -2.189967 -1.225131 0.399004 11 1 0 1.906352 -0.638223 -0.732317 12 1 0 0.052829 -2.498353 -0.168396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.083471 0.000000 3 C 3.367668 2.471644 0.000000 4 C 2.280680 1.401703 2.581420 0.000000 5 C 2.300383 1.485303 2.273779 2.072022 0.000000 6 C 3.358798 2.452842 1.340908 2.758384 1.460250 7 C 2.370782 1.549085 1.490592 1.523609 2.265797 8 H 2.808969 2.237414 3.574188 1.079139 3.054016 9 H 2.846347 2.260470 3.297880 2.703268 1.089174 10 H 4.337212 3.472801 2.160069 3.722310 2.250960 11 H 2.748446 2.273438 2.240275 2.236007 3.283286 12 H 4.333175 3.504791 1.089837 3.524166 3.335780 6 7 8 9 10 6 C 0.000000 7 C 2.290384 0.000000 8 H 3.819631 2.377210 0.000000 9 H 2.265794 3.283582 3.485487 0.000000 10 H 1.072841 3.330676 4.748167 2.698801 0.000000 11 H 3.277829 1.074624 2.743785 4.290356 4.290009 12 H 2.178151 2.297519 4.426733 4.329320 2.640676 11 12 11 H 0.000000 12 H 2.685822 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): 7.2576110 4.9991017 3.5664557 Leave Link 202 at Fri Apr 3 10:25:57 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 210.0665276319 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 Fri Apr 3 10:25:59 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.583D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri Apr 3 10:26:00 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 3 10:26:01 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= -230.961877704195 Leave Link 401 at Fri Apr 3 10:26:03 2009, MaxMem= 157286400 cpu: 0.4 (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 Fri Apr 3 10:26:06 2009, MaxMem= 157286400 cpu: 1.5 (Enter /apps/gaussian/g03_e01/g03/l510.exe) Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-07 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 -0.000080 CU -0.000207 UV -0.000146 TOTAL -230.596094 ITN= 1 MaxIt= 64 E= -230.5956612507 DE=-2.31D+02 Acc= 1.00D-07 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5961953044 DE=-5.34D-04 Acc= 1.00D-07 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5962640726 DE=-6.88D-05 Acc= 1.00D-07 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5962803859 DE=-1.63D-05 Acc= 1.00D-07 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5962857944 DE=-5.41D-06 Acc= 1.00D-07 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5962878593 DE=-2.06D-06 Acc= 1.00D-07 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5962887114 DE=-8.52D-07 Acc= 1.00D-07 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5962890831 DE=-3.72D-07 Acc= 1.00D-07 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5962892530 DE=-1.70D-07 Acc= 1.00D-07 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5962893338 DE=-8.09D-08 Acc= 1.00D-07 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5962893738 ( 110) 0.9202793 ( 135)-0.2937930 ( 147)-0.1494928 ( 146)-0.1287604 ( 11)-0.0967868 ( 96)-0.0558274 ( 162) 0.0548760 ( 170)-0.0499868 ( 40)-0.0386080 ( 169)-0.0361452 ( 175)-0.0328394 ( 93)-0.0324976 ( 29) 0.0311290 ( 33)-0.0223454 ( 32)-0.0182454 ( 41) 0.0167022 ( 28) 0.0155258 ( 173)-0.0148502 ( 129)-0.0145107 ( 31) 0.0140171 ( 115) 0.0131947 ( 74)-0.0115921 ( 68)-0.0114711 ( 55)-0.0113903 ( 105) 0.0110758 ( 123) 0.0099346 ( 116) 0.0093705 ( 157)-0.0085327 ( 112)-0.0075693 ( 56)-0.0074344 ( 155)-0.0070398 ( 62) 0.0069468 ( 102) 0.0067213 ( 9)-0.0063223 ( 60)-0.0061192 ( 87)-0.0059919 ( 54) 0.0059821 ( 107) 0.0059230 ( 84)-0.0056052 ( 24)-0.0055620 ( 61) 0.0054642 ( 149) 0.0051990 ( 100) 0.0045910 ( 134) 0.0043436 ( 12)-0.0042785 ( 1) 0.0042452 ( 111)-0.0041544 ( 81)-0.0040999 ( 67)-0.0039491 ( 72) 0.0038806 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.178608D+01 2 0.284015D-04 0.215087D+00 3 -0.125131D-04 -0.361319D-05 0.250093D-01 4 -0.995479D-06 0.331708D-04 0.384392D-05 0.192244D+01 5 0.293957D-04 0.150454D-05 0.286740D-05 0.563931D-05 0.763772D-01 6 -0.588024D-05 -0.255324D-04 0.182286D-05 -0.978271D-06 -0.131966D-04 6 6 0.197500D+01 MCSCF converged. Leave Link 510 at Fri Apr 3 10:26:26 2009, MaxMem= 157286400 cpu: 19.6 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Apr 3 10:26:28 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) TWLDRV: FMTGEN WAS CALLED 469310 TIMES. Leave Link 702 at Fri Apr 3 10:26:32 2009, MaxMem= 157286400 cpu: 2.8 (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= 921388 KCalc= 0 KAssym= 590771 Leave Link 703 at Fri Apr 3 10:26:42 2009, MaxMem= 157286400 cpu: 8.1 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 6.70618745D-02 1.44317456D-01-1.94275642D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000351560 -0.002082749 0.003850206 2 6 -0.011025885 -0.004197150 -0.036141549 3 6 0.019674660 -0.014573811 -0.002356351 4 6 0.000888148 -0.006400565 0.009184835 5 6 -0.005588144 0.010792327 0.027235381 6 6 -0.010060950 0.015945141 -0.002935787 7 6 0.003835209 -0.002217802 0.000697130 8 1 -0.004942603 -0.003031130 0.003775739 9 1 0.006318787 -0.008532710 -0.004746141 10 1 -0.001373396 0.001605967 -0.001933635 11 1 0.002801387 0.000057908 0.001651516 12 1 -0.000175655 0.012634574 0.001718656 ------------------------------------------------------------------- Cartesian Forces: Max 0.036141549 RMS 0.010319944 Leave Link 716 at Fri Apr 3 10:26:44 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017945388 RMS 0.005511368 Search for a local minimum. Step number 12 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 6 7 5 9 8 10 12 11 Trust test=-1.97D-01 RLast= 1.21D-01 DXMaxT set to 6.05D-02 Eigenvalues --- 0.00001 0.00023 0.01320 0.01662 0.01776 Eigenvalues --- 0.02116 0.02463 0.03044 0.03692 0.08525 Eigenvalues --- 0.09291 0.12214 0.14549 0.15771 0.15984 Eigenvalues --- 0.17934 0.18335 0.20568 0.23294 0.28741 Eigenvalues --- 0.31855 0.34590 0.34808 0.35398 0.35735 Eigenvalues --- 0.36397 0.36543 0.37581 0.48983 36.93807 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.61688067D-03. Quartic linear search produced a step of -0.58811. Maximum step size ( 0.061) exceeded in Quadratic search. -- Step size scaled by 0.062 Iteration 1 RMS(Cart)= 0.01126555 RMS(Int)= 0.00011456 Iteration 2 RMS(Cart)= 0.00012444 RMS(Int)= 0.00006505 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04746 -0.00432 -0.00096 0.00219 0.00123 2.04870 R2 2.64884 0.01308 0.00117 -0.01164 -0.01051 2.63832 R3 2.80682 -0.00028 -0.01130 -0.00820 -0.01947 2.78735 R4 2.92735 0.00133 0.01176 -0.00310 0.00860 2.93595 R5 2.53395 0.01795 0.01723 -0.00769 0.00954 2.54349 R6 2.81681 -0.00838 -0.00125 0.00511 0.00385 2.82066 R7 2.05949 -0.01257 -0.00169 0.00707 0.00538 2.06487 R8 2.87920 -0.00262 -0.01222 0.00161 -0.01056 2.86864 R9 2.03928 -0.00376 -0.00286 0.00097 -0.00188 2.03739 R10 2.75947 -0.00905 -0.00794 0.01510 0.00718 2.76666 R11 2.05824 -0.01157 -0.00409 0.00578 0.00169 2.05993 R12 2.02737 -0.00005 -0.00021 -0.00042 -0.00063 2.02674 R13 2.03075 0.00176 0.00062 -0.00067 -0.00005 2.03069 A1 2.31738 0.00818 -0.00223 0.00731 0.00529 2.32267 A2 2.20678 0.00130 0.00615 0.01348 0.01967 2.22645 A3 2.22663 -0.00214 -0.00922 0.00254 -0.00671 2.21992 A4 1.60019 -0.01229 0.00367 -0.02689 -0.02321 1.57698 A5 1.68580 0.00619 0.00406 -0.00932 -0.00531 1.68049 A6 1.88250 -0.00138 -0.00090 -0.00279 -0.00371 1.87879 A7 2.21640 0.00210 0.00043 0.00053 0.00100 2.21741 A8 2.18370 -0.00077 0.00074 0.00222 0.00299 2.18669 A9 2.23998 0.00096 -0.01157 -0.00204 -0.01347 2.22651 A10 2.28954 -0.00404 -0.02356 0.00539 -0.01818 2.27136 A11 1.96798 -0.00532 0.00267 0.00678 0.00942 1.97740 A12 2.13030 0.00350 -0.01066 -0.00718 -0.01784 2.11246 A13 2.17809 0.00223 0.00968 0.00122 0.01089 2.18898 A14 1.89290 0.00151 -0.00055 -0.00600 -0.00658 1.88632 A15 2.21021 0.00107 -0.00729 0.00151 -0.00580 2.20441 A16 2.17635 -0.00268 0.00622 0.00387 0.01010 2.18646 A17 1.89874 -0.00419 -0.00454 0.00812 0.00355 1.90229 A18 2.07692 0.00061 0.00782 -0.00151 0.00637 2.08329 A19 2.05652 -0.01120 -0.00381 -0.01093 -0.01468 2.04183 A20 2.10899 0.00330 -0.00265 -0.00193 -0.00461 2.10438 A21 2.05472 0.00646 0.00533 0.01066 0.01594 2.07066 D1 0.11322 0.00086 -0.00554 0.00215 -0.00332 0.10991 D2 -2.44892 0.00758 -0.02117 0.01107 -0.01017 -2.45910 D3 2.23791 0.00043 -0.00881 -0.00204 -0.01077 2.22714 D4 -1.02325 0.00413 0.00861 0.00531 0.01400 -1.00925 D5 -1.42681 -0.00168 0.00134 -0.01174 -0.01040 -1.43720 D6 1.59521 0.00202 0.01876 -0.00439 0.01438 1.60959 D7 -0.34575 -0.00716 -0.00662 -0.01095 -0.01759 -0.36334 D8 2.67627 -0.00346 0.01080 -0.00360 0.00718 2.68346 D9 -2.17498 -0.00226 -0.00775 -0.00804 -0.01584 -2.19083 D10 0.33595 -0.00154 -0.00835 -0.00203 -0.01036 0.32559 D11 0.39924 0.00715 -0.00266 0.00615 0.00347 0.40271 D12 2.91017 0.00786 -0.00326 0.01216 0.00895 2.91912 D13 0.10989 -0.00066 -0.01341 -0.00884 -0.02209 0.08780 D14 -2.94211 0.00082 0.00283 -0.00165 0.00129 -2.94082 D15 -3.06692 -0.00212 -0.00194 -0.01009 -0.01190 -3.07882 D16 0.16427 -0.00064 0.01429 -0.00290 0.01147 0.17574 D17 -0.34174 -0.00267 0.01242 0.00021 0.01274 -0.32900 D18 0.68474 0.00071 0.01067 -0.00209 0.00855 0.69329 D19 -2.83900 -0.00218 0.00858 -0.00621 0.00244 -2.83656 D20 2.83424 -0.00132 0.00123 0.00147 0.00283 2.83707 D21 -2.42246 0.00206 -0.00053 -0.00082 -0.00136 -2.42382 D22 0.33698 -0.00084 -0.00262 -0.00495 -0.00747 0.32951 D23 2.56276 -0.00520 0.01080 -0.01352 -0.00268 2.56008 D24 -0.20871 -0.00186 0.01455 -0.00692 0.00770 -0.20101 D25 0.17195 0.00503 0.01371 0.01404 0.02785 0.19980 D26 -3.05708 0.00381 -0.00325 0.00689 0.00378 -3.05331 D27 -2.84622 0.00113 -0.00301 0.00712 0.00412 -2.84210 D28 0.20793 -0.00008 -0.01998 -0.00004 -0.01996 0.18798 Item Value Threshold Converged? Maximum Force 0.017945 0.000450 NO RMS Force 0.005511 0.000300 NO Maximum Displacement 0.040308 0.001800 NO RMS Displacement 0.011257 0.001200 NO Predicted change in Energy=-4.657729D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Apr 3 10:26:46 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 0.510937 1.615581 -1.473745 2 6 0 0.295276 0.973432 -0.627306 3 6 0 -0.102360 -1.423949 -0.131654 4 6 0 0.886626 0.819631 0.628026 5 6 0 -1.025842 0.654325 -0.054206 6 6 0 -1.267380 -0.783544 0.078623 7 6 0 0.961343 -0.388554 -0.287993 8 1 0 1.675507 1.413918 1.060323 9 1 0 -1.685959 1.442041 0.309114 10 1 0 -2.188558 -1.229876 0.398764 11 1 0 1.906234 -0.638765 -0.734461 12 1 0 0.059175 -2.504240 -0.160483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.084124 0.000000 3 C 3.378770 2.480165 0.000000 4 C 2.278622 1.396140 2.566877 0.000000 5 C 2.302346 1.475001 2.275530 2.037229 0.000000 6 C 3.365718 2.455035 1.345959 2.740759 1.464052 7 C 2.371799 1.553636 1.492631 1.518020 2.256359 8 H 2.796139 2.224221 3.554590 1.078142 3.019345 9 H 2.834617 2.240930 3.303931 2.665951 1.090070 10 H 4.346285 3.475172 2.161302 3.702675 2.259934 11 H 2.752358 2.281633 2.239272 2.241181 3.275958 12 H 4.347605 3.516798 1.092682 3.514903 3.341420 6 7 8 9 10 6 C 0.000000 7 C 2.292953 0.000000 8 H 3.801731 2.361545 0.000000 9 H 2.276304 3.273503 3.444496 0.000000 10 H 1.072507 3.331866 4.728457 2.720255 0.000000 11 H 3.279313 1.074597 2.736421 4.280497 4.289631 12 H 2.185799 2.303539 4.410766 4.340409 2.643684 11 12 11 H 0.000000 12 H 2.687205 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): 7.2723167 5.0269095 3.5827315 Leave Link 202 at Fri Apr 3 10:26:47 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 210.3749213783 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 Fri Apr 3 10:26:48 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.583D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri Apr 3 10:26:50 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 3 10:26:51 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= -230.963716855079 Leave Link 401 at Fri Apr 3 10:26:52 2009, MaxMem= 157286400 cpu: 0.4 (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 Fri Apr 3 10:26:55 2009, MaxMem= 157286400 cpu: 1.5 (Enter /apps/gaussian/g03_e01/g03/l510.exe) Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-07 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 -0.000049 CU -0.000131 UV -0.000109 TOTAL -230.596748 ITN= 1 MaxIt= 64 E= -230.5964591529 DE=-2.31D+02 Acc= 1.00D-07 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5968146520 DE=-3.55D-04 Acc= 1.00D-07 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5968610732 DE=-4.64D-05 Acc= 1.00D-07 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5968722913 DE=-1.12D-05 Acc= 1.00D-07 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5968760065 DE=-3.72D-06 Acc= 1.00D-07 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5968774097 DE=-1.40D-06 Acc= 1.00D-07 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5968779772 DE=-5.67D-07 Acc= 1.00D-07 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5968782169 DE=-2.40D-07 Acc= 1.00D-07 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5968783215 DE=-1.05D-07 Acc= 1.00D-07 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5968783682 DE=-4.67D-08 Acc= 1.00D-07 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5968783895 ( 110) 0.9251619 ( 135)-0.2756296 ( 147)-0.1496039 ( 146)-0.1269733 ( 11)-0.0982195 ( 96)-0.0585516 ( 162) 0.0531677 ( 170)-0.0524350 ( 40)-0.0427622 ( 169)-0.0395844 ( 175)-0.0370511 ( 93)-0.0353747 ( 29) 0.0294758 ( 33)-0.0232333 ( 32)-0.0186945 ( 41) 0.0168887 ( 28) 0.0158109 ( 173)-0.0147355 ( 129)-0.0147249 ( 31) 0.0139505 ( 115) 0.0129236 ( 105) 0.0117400 ( 68)-0.0114517 ( 74)-0.0112711 ( 55)-0.0110212 ( 123) 0.0100252 ( 116) 0.0099429 ( 157)-0.0084929 ( 56)-0.0073836 ( 112)-0.0073126 ( 62) 0.0067283 ( 9)-0.0066592 ( 155)-0.0066237 ( 107) 0.0064716 ( 102) 0.0062793 ( 60)-0.0059989 ( 84)-0.0059108 ( 24)-0.0058454 ( 143) 0.0058419 ( 54) 0.0058377 ( 87)-0.0057655 ( 149) 0.0055035 ( 61) 0.0052066 ( 1) 0.0047663 ( 81)-0.0044878 ( 100) 0.0044416 ( 134) 0.0041330 ( 111)-0.0040718 ( 133) 0.0040565 ( 12)-0.0040208 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.180572D+01 2 0.433329D-05 0.195543D+00 3 0.247749D-05 -0.880675D-08 0.255071D-01 4 0.439676D-05 0.168454D-04 -0.409511D-05 0.192187D+01 5 0.119747D-04 0.287115D-05 -0.111179D-05 -0.205872D-05 0.768468D-01 6 -0.582735D-05 -0.142072D-04 0.443156D-05 -0.299057D-06 -0.585517D-06 6 6 0.197452D+01 MCSCF converged. Leave Link 510 at Fri Apr 3 10:27:17 2009, MaxMem= 157286400 cpu: 19.6 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Apr 3 10:27:19 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) TWLDRV: FMTGEN WAS CALLED 470394 TIMES. Leave Link 702 at Fri Apr 3 10:27:23 2009, MaxMem= 157286400 cpu: 2.8 (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= 923419 KCalc= 0 KAssym= 590840 Leave Link 703 at Fri Apr 3 10:27:32 2009, MaxMem= 157286400 cpu: 8.2 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 6.74916987D-02 1.52430653D-01-1.95465296D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001329623 -0.002026937 0.004435796 2 6 -0.006111034 -0.007281785 -0.044746752 3 6 0.013590874 -0.011602737 -0.003709191 4 6 0.003924946 -0.004940441 0.012606986 5 6 -0.008902822 0.012918235 0.030570595 6 6 -0.003008176 0.011515642 -0.002857566 7 6 0.001532172 -0.004677176 0.000631570 8 1 -0.005500910 -0.001844482 0.005859487 9 1 0.005197402 -0.010309641 -0.004503291 10 1 -0.001907446 0.002432122 -0.001896665 11 1 0.003122722 0.001139348 0.002076448 12 1 -0.000608106 0.014677853 0.001532583 ------------------------------------------------------------------- Cartesian Forces: Max 0.044746752 RMS 0.011147288 Leave Link 716 at Fri Apr 3 10:27:33 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017205531 RMS 0.005725855 Search for a local minimum. Step number 13 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 5 9 8 10 12 11 13 Trust test= 9.97D-01 RLast= 8.34D-02 DXMaxT set to 8.56D-02 Eigenvalues --- 0.00000 0.00017 0.01286 0.01642 0.01681 Eigenvalues --- 0.02105 0.02397 0.03016 0.03727 0.08309 Eigenvalues --- 0.09649 0.12244 0.14458 0.15804 0.16010 Eigenvalues --- 0.18216 0.18608 0.21055 0.23295 0.28545 Eigenvalues --- 0.31766 0.34264 0.34807 0.35399 0.35703 Eigenvalues --- 0.36399 0.36536 0.37655 0.46870 2.05184 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.27966585D-03. Quartic linear search produced a step of 0.93874. Maximum step size ( 0.086) exceeded in Quadratic search. -- Step size scaled by 0.098 Iteration 1 RMS(Cart)= 0.03211837 RMS(Int)= 0.00065363 Iteration 2 RMS(Cart)= 0.00068287 RMS(Int)= 0.00020151 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00020151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04870 -0.00493 0.00268 0.00243 0.00511 2.05381 R2 2.63832 0.01721 -0.01173 -0.01453 -0.02570 2.61262 R3 2.78735 0.00419 -0.00024 -0.00941 -0.00977 2.77758 R4 2.93595 -0.00080 -0.01070 -0.00351 -0.01426 2.92168 R5 2.54349 0.01107 -0.01854 -0.00972 -0.02816 2.51533 R6 2.82066 -0.00859 0.00562 0.00450 0.01021 2.83088 R7 2.06487 -0.01464 0.00774 0.00784 0.01558 2.08046 R8 2.86864 0.00030 0.00959 0.00366 0.01278 2.88142 R9 2.03739 -0.00269 0.00279 0.00126 0.00405 2.04145 R10 2.76666 -0.00967 0.01941 0.01820 0.03757 2.80423 R11 2.05993 -0.01210 0.00811 0.00647 0.01459 2.07452 R12 2.02674 0.00006 -0.00025 -0.00052 -0.00077 2.02597 R13 2.03069 0.00162 -0.00104 -0.00069 -0.00173 2.02896 A1 2.32267 0.00832 0.00852 0.00979 0.01800 2.34067 A2 2.22645 0.00139 0.00864 0.01888 0.02738 2.25383 A3 2.21992 -0.00115 0.00841 0.00466 0.01274 2.23266 A4 1.57698 -0.01335 -0.02765 -0.03838 -0.06637 1.51061 A5 1.68049 0.00511 -0.01147 -0.01314 -0.02468 1.65581 A6 1.87879 0.00036 -0.00205 -0.00347 -0.00547 1.87332 A7 2.21741 0.00117 0.00025 0.00084 0.00102 2.21842 A8 2.18669 -0.00158 0.00163 0.00259 0.00414 2.19084 A9 2.22651 0.00248 0.00582 -0.00129 0.00419 2.23069 A10 2.27136 -0.00136 0.02054 0.00786 0.02881 2.30017 A11 1.97740 -0.00688 0.00458 0.00788 0.01224 1.98964 A12 2.11246 0.00610 0.00027 -0.00859 -0.00823 2.10422 A13 2.18898 0.00114 -0.00523 0.00201 -0.00315 2.18583 A14 1.88632 0.00220 -0.00530 -0.00782 -0.01317 1.87315 A15 2.20441 0.00168 0.00619 0.00227 0.00846 2.21287 A16 2.18646 -0.00397 -0.00044 0.00424 0.00380 2.19026 A17 1.90229 -0.00458 0.01058 0.01028 0.02091 1.92320 A18 2.08329 -0.00022 -0.00651 -0.00185 -0.00832 2.07496 A19 2.04183 -0.01152 -0.00770 -0.01441 -0.02195 2.01988 A20 2.10438 0.00401 -0.00011 -0.00196 -0.00219 2.10218 A21 2.07066 0.00592 0.00646 0.01342 0.01988 2.09054 D1 0.10991 0.00067 0.00573 0.00145 0.00707 0.11698 D2 -2.45910 0.00890 0.02425 0.01593 0.03997 -2.41912 D3 2.22714 0.00065 0.00396 -0.00347 0.00058 2.22772 D4 -1.00925 0.00457 -0.00059 0.01079 0.01024 -0.99901 D5 -1.43720 -0.00284 -0.01189 -0.01951 -0.03157 -1.46877 D6 1.60959 0.00108 -0.01645 -0.00525 -0.02190 1.58768 D7 -0.36334 -0.00758 -0.00595 -0.01839 -0.02400 -0.38734 D8 2.68346 -0.00365 -0.01050 -0.00413 -0.01434 2.66911 D9 -2.19083 -0.00153 -0.00250 -0.01055 -0.01297 -2.20379 D10 0.32559 -0.00125 0.00361 -0.00180 0.00202 0.32760 D11 0.40271 0.00783 0.00750 0.01098 0.01825 0.42096 D12 2.91912 0.00810 0.01361 0.01973 0.03323 2.95235 D13 0.08780 0.00001 0.00067 -0.01298 -0.01241 0.07539 D14 -2.94082 0.00110 -0.00330 -0.00089 -0.00417 -2.94499 D15 -3.07882 -0.00203 -0.00808 -0.01517 -0.02337 -3.10219 D16 0.17574 -0.00094 -0.01205 -0.00308 -0.01513 0.16062 D17 -0.32900 -0.00429 -0.00787 -0.00059 -0.00819 -0.33719 D18 0.69329 0.00048 -0.00900 -0.00424 -0.01374 0.67954 D19 -2.83656 -0.00274 -0.01140 -0.00959 -0.02106 -2.85762 D20 2.83707 -0.00235 0.00069 0.00158 0.00260 2.83967 D21 -2.42382 0.00243 -0.00044 -0.00208 -0.00296 -2.42678 D22 0.32951 -0.00079 -0.00284 -0.00743 -0.01027 0.31924 D23 2.56008 -0.00554 -0.01975 -0.01887 -0.03868 2.52140 D24 -0.20101 -0.00205 -0.01600 -0.01024 -0.02642 -0.22743 D25 0.19980 0.00473 0.00426 0.02260 0.02697 0.22677 D26 -3.05331 0.00411 0.00873 0.01052 0.01926 -3.03404 D27 -2.84210 0.00032 0.00868 0.00826 0.01705 -2.82505 D28 0.18798 -0.00031 0.01315 -0.00382 0.00934 0.19732 Item Value Threshold Converged? Maximum Force 0.017206 0.000450 NO RMS Force 0.005726 0.000300 NO Maximum Displacement 0.145504 0.001800 NO RMS Displacement 0.032408 0.001200 NO Predicted change in Energy=-9.987889D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Apr 3 10:27:35 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 0.534007 1.623449 -1.495176 2 6 0 0.310677 0.974177 -0.652702 3 6 0 -0.108978 -1.432183 -0.136306 4 6 0 0.845670 0.821619 0.612971 5 6 0 -0.989491 0.657405 -0.044737 6 6 0 -1.257561 -0.796466 0.083536 7 6 0 0.952702 -0.389280 -0.307477 8 1 0 1.598509 1.430861 1.091591 9 1 0 -1.633904 1.456968 0.343299 10 1 0 -2.180174 -1.232697 0.411983 11 1 0 1.898903 -0.643129 -0.746858 12 1 0 0.054639 -2.520724 -0.155122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086827 0.000000 3 C 3.405414 2.496667 0.000000 4 C 2.276917 1.382541 2.559764 0.000000 5 C 2.314749 1.469831 2.269376 1.956364 0.000000 6 C 3.399711 2.477215 1.331056 2.705935 1.483933 7 C 2.374239 1.546089 1.498036 1.524781 2.221867 8 H 2.803858 2.215769 3.552502 1.080287 2.930396 9 H 2.847375 2.237521 3.301910 2.573845 1.097789 10 H 4.377398 3.494022 2.151806 3.662833 2.280089 11 H 2.749599 2.268701 2.242089 2.259186 3.244561 12 H 4.381747 3.539417 1.100929 3.519511 3.347072 6 7 8 9 10 6 C 0.000000 7 C 2.281218 0.000000 8 H 3.759561 2.384821 0.000000 9 H 2.299364 3.243867 3.317999 0.000000 10 H 1.072097 3.323235 4.672779 2.745437 0.000000 11 H 3.267465 1.073680 2.787753 4.252008 4.281282 12 H 2.179883 2.317927 4.421861 4.349900 2.641025 11 12 11 H 0.000000 12 H 2.697559 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): 7.3912913 5.0198576 3.6242719 Leave Link 202 at Fri Apr 3 10:27:36 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 211.0622228360 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 Fri Apr 3 10:27:37 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.554D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri Apr 3 10:27:39 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 3 10:27:40 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= -230.970141947735 Leave Link 401 at Fri Apr 3 10:27:42 2009, MaxMem= 157286400 cpu: 0.4 (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 Fri Apr 3 10:27:44 2009, MaxMem= 157286400 cpu: 1.5 (Enter /apps/gaussian/g03_e01/g03/l510.exe) Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-07 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 -0.000466 CU -0.000753 UV -0.000641 TOTAL -230.596807 ITN= 1 MaxIt= 64 E= -230.5949476403 DE=-2.31D+02 Acc= 1.00D-07 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5972107174 DE=-2.26D-03 Acc= 1.00D-07 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5976582797 DE=-4.48D-04 Acc= 1.00D-07 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5977713672 DE=-1.13D-04 Acc= 1.00D-07 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5978047720 DE=-3.34D-05 Acc= 1.00D-07 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5978194226 DE=-1.47D-05 Acc= 1.00D-07 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5978240504 DE=-4.63D-06 Acc= 1.00D-07 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5978258393 DE=-1.79D-06 Acc= 1.00D-07 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5978265862 DE=-7.47D-07 Acc= 1.00D-07 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5978269136 DE=-3.27D-07 Acc= 1.00D-07 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5978270644 DE=-1.51D-07 Acc= 1.00D-07 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5978271378 DE=-7.34D-08 Acc= 1.00D-07 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5978271755 ( 110) 0.9386230 ( 135)-0.2274431 ( 147)-0.1416966 ( 146)-0.1193473 ( 11)-0.0988424 ( 96)-0.0640007 ( 170)-0.0576178 ( 40)-0.0517195 ( 175)-0.0476783 ( 169)-0.0474033 ( 162) 0.0471400 ( 93)-0.0428194 ( 29) 0.0240878 ( 33)-0.0237332 ( 32)-0.0187859 ( 143) 0.0163826 ( 41) 0.0157947 ( 28) 0.0150032 ( 129)-0.0140575 ( 173)-0.0133885 ( 31) 0.0129950 ( 105) 0.0119589 ( 115) 0.0117820 ( 68)-0.0107894 ( 123) 0.0096754 ( 55)-0.0094991 ( 74)-0.0093118 ( 116) 0.0093099 ( 157)-0.0075502 ( 107) 0.0074220 ( 9)-0.0071108 ( 56)-0.0064648 ( 84)-0.0063863 ( 112)-0.0063071 ( 24)-0.0062426 ( 149) 0.0058372 ( 1) 0.0057053 ( 155)-0.0057052 ( 62) 0.0055991 ( 60)-0.0052748 ( 133) 0.0052137 ( 81)-0.0051936 ( 54) 0.0048173 ( 8)-0.0046905 ( 111)-0.0046282 ( 102) 0.0046209 ( 61) 0.0042369 ( 15) 0.0042166 ( 113) 0.0040013 ( 100) 0.0037583 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.185414D+01 2 0.722033D-05 0.147031D+00 3 -0.573924D-05 -0.134348D-05 0.248848D-01 4 0.511919D-05 0.276293D-04 -0.120075D-06 0.192504D+01 5 0.225839D-04 0.506636D-05 0.975073D-06 0.412472D-05 0.737446D-01 6 -0.810125D-05 -0.192545D-04 0.454779D-05 -0.155934D-05 -0.842468D-05 6 6 0.197517D+01 MCSCF converged. Leave Link 510 at Fri Apr 3 10:28:11 2009, MaxMem= 157286400 cpu: 22.9 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Apr 3 10:28:12 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) TWLDRV: FMTGEN WAS CALLED 472947 TIMES. Leave Link 702 at Fri Apr 3 10:28:16 2009, MaxMem= 157286400 cpu: 2.8 (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= 926847 KCalc= 0 KAssym= 591612 Leave Link 703 at Fri Apr 3 10:28:25 2009, MaxMem= 157286400 cpu: 8.2 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 7.74271265D-02 1.74335186D-01-1.68214462D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002322199 -0.003373502 0.005890036 2 6 -0.011158759 -0.007888034 -0.061527907 3 6 0.023780817 -0.020515567 -0.005982755 4 6 0.003318413 -0.010035023 0.019479541 5 6 -0.010760448 0.018919289 0.042050475 6 6 -0.010745700 0.021138455 -0.001982179 7 6 0.007361819 -0.004599203 0.002426464 8 1 -0.007201182 -0.003895947 0.005872284 9 1 0.006518517 -0.014358613 -0.007995803 10 1 -0.002416645 0.003088713 -0.002237310 11 1 0.004360630 0.001290827 0.002819353 12 1 -0.000735263 0.020228605 0.001187801 ------------------------------------------------------------------- Cartesian Forces: Max 0.061527907 RMS 0.016073597 Leave Link 716 at Fri Apr 3 10:28:27 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025359085 RMS 0.008409608 Search for a local minimum. Step number 14 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 5 9 8 10 12 11 13 14 Trust test= 9.50D-01 RLast= 1.55D-01 DXMaxT set to 1.21D-01 Eigenvalues --- 0.00000 0.00014 0.01306 0.01596 0.01673 Eigenvalues --- 0.02110 0.02416 0.02985 0.03719 0.08487 Eigenvalues --- 0.09110 0.12206 0.14625 0.15783 0.15994 Eigenvalues --- 0.18288 0.18555 0.20449 0.23036 0.28584 Eigenvalues --- 0.31522 0.33859 0.34806 0.35399 0.35707 Eigenvalues --- 0.36382 0.36534 0.37615 0.48043 4.42553 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.44926682D-03. Quartic linear search produced a step of 0.75373. Maximum step size ( 0.121) exceeded in Quadratic search. -- Step size scaled by 0.152 Iteration 1 RMS(Cart)= 0.04909747 RMS(Int)= 0.00139483 Iteration 2 RMS(Cart)= 0.00139669 RMS(Int)= 0.00047619 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00047619 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05381 -0.00706 0.00385 0.00245 0.00630 2.06010 R2 2.61262 0.02536 -0.01937 -0.01890 -0.03709 2.57554 R3 2.77758 0.00479 -0.00736 -0.01596 -0.02350 2.75408 R4 2.92168 0.00041 -0.01075 -0.00021 -0.01116 2.91053 R5 2.51533 0.02330 -0.02123 -0.00644 -0.02748 2.48785 R6 2.83088 -0.01079 0.00770 0.00039 0.00835 2.83923 R7 2.08046 -0.02013 0.01175 0.00808 0.01982 2.10028 R8 2.88142 -0.00201 0.00963 0.00129 0.00995 2.89136 R9 2.04145 -0.00461 0.00306 0.00063 0.00368 2.04513 R10 2.80423 -0.01386 0.02832 0.01781 0.04599 2.85022 R11 2.07452 -0.01711 0.01100 0.00522 0.01622 2.09074 R12 2.02597 0.00014 -0.00058 -0.00076 -0.00134 2.02463 R13 2.02896 0.00238 -0.00131 -0.00059 -0.00190 2.02706 A1 2.34067 0.01259 0.01357 0.01270 0.02618 2.36686 A2 2.25383 0.00061 0.02064 0.02824 0.04861 2.30244 A3 2.23266 -0.00291 0.00960 0.00316 0.01186 2.24452 A4 1.51061 -0.01770 -0.05002 -0.05163 -0.10225 1.40836 A5 1.65581 0.00950 -0.01861 -0.01801 -0.03691 1.61890 A6 1.87332 -0.00042 -0.00413 -0.00591 -0.00996 1.86336 A7 2.21842 0.00229 0.00077 0.00174 0.00241 2.22083 A8 2.19084 -0.00195 0.00312 0.00402 0.00703 2.19787 A9 2.23069 0.00305 0.00315 0.00002 0.00258 2.23327 A10 2.30017 -0.00495 0.02171 0.00684 0.02927 2.32944 A11 1.98964 -0.00979 0.00922 0.01116 0.01981 2.00945 A12 2.10422 0.00837 -0.00621 -0.01659 -0.02255 2.08167 A13 2.18583 0.00187 -0.00238 0.00597 0.00379 2.18962 A14 1.87315 0.00270 -0.00993 -0.01006 -0.02032 1.85283 A15 2.21287 0.00212 0.00638 0.00053 0.00682 2.21969 A16 2.19026 -0.00493 0.00286 0.00715 0.01004 2.20030 A17 1.92320 -0.00764 0.01576 0.01325 0.02894 1.95214 A18 2.07496 0.00020 -0.00627 -0.00057 -0.00664 2.06832 A19 2.01988 -0.01705 -0.01654 -0.01857 -0.03457 1.98532 A20 2.10218 0.00612 -0.00165 -0.00275 -0.00482 2.09736 A21 2.09054 0.00877 0.01498 0.01667 0.03150 2.12203 D1 0.11698 0.00069 0.00533 0.00399 0.00941 0.12639 D2 -2.41912 0.01184 0.03013 0.01728 0.04677 -2.37235 D3 2.22772 0.00106 0.00043 -0.00714 -0.00616 2.22156 D4 -0.99901 0.00652 0.00772 -0.00018 0.00800 -0.99101 D5 -1.46877 -0.00166 -0.02379 -0.02565 -0.04998 -1.51875 D6 1.58768 0.00380 -0.01651 -0.01869 -0.03582 1.55186 D7 -0.38734 -0.01076 -0.01809 -0.02607 -0.04344 -0.43078 D8 2.66911 -0.00530 -0.01081 -0.01912 -0.02928 2.63983 D9 -2.20379 -0.00191 -0.00977 -0.01483 -0.02444 -2.22823 D10 0.32760 -0.00180 0.00152 -0.00098 0.00116 0.32876 D11 0.42096 0.01122 0.01375 0.01535 0.02849 0.44944 D12 2.95235 0.01134 0.02505 0.02921 0.05408 3.00643 D13 0.07539 0.00023 -0.00936 -0.01856 -0.02766 0.04773 D14 -2.94499 0.00157 -0.00314 0.00175 -0.00106 -2.94605 D15 -3.10219 -0.00236 -0.01761 -0.02310 -0.04060 3.14039 D16 0.16062 -0.00103 -0.01140 -0.00280 -0.01400 0.14661 D17 -0.33719 -0.00580 -0.00617 0.00050 -0.00483 -0.34202 D18 0.67954 0.00056 -0.01036 -0.00586 -0.01736 0.66218 D19 -2.85762 -0.00343 -0.01587 -0.01461 -0.03047 -2.88808 D20 2.83967 -0.00337 0.00196 0.00500 0.00800 2.84767 D21 -2.42678 0.00299 -0.00223 -0.00136 -0.00453 -2.43131 D22 0.31924 -0.00100 -0.00774 -0.01011 -0.01764 0.30161 D23 2.52140 -0.00686 -0.02915 -0.02917 -0.05844 2.46296 D24 -0.22743 -0.00232 -0.01992 -0.01587 -0.03608 -0.26352 D25 0.22677 0.00623 0.02033 0.03315 0.05397 0.28074 D26 -3.03404 0.00552 0.01452 0.01262 0.02750 -3.00654 D27 -2.82505 0.00015 0.01285 0.02707 0.04021 -2.78484 D28 0.19732 -0.00056 0.00704 0.00654 0.01375 0.21107 Item Value Threshold Converged? Maximum Force 0.025359 0.000450 NO RMS Force 0.008410 0.000300 NO Maximum Displacement 0.228006 0.001800 NO RMS Displacement 0.049630 0.001200 NO Predicted change in Energy=-1.895707D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Apr 3 10:28:28 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 0.565063 1.634980 -1.524916 2 6 0 0.325423 0.977645 -0.688893 3 6 0 -0.113938 -1.443006 -0.141734 4 6 0 0.777473 0.820639 0.587248 5 6 0 -0.935139 0.660901 -0.029609 6 6 0 -1.246083 -0.810512 0.085013 7 6 0 0.939810 -0.389570 -0.334748 8 1 0 1.477854 1.444762 1.126852 9 1 0 -1.542327 1.480461 0.398998 10 1 0 -2.167700 -1.235586 0.428238 11 1 0 1.890198 -0.649105 -0.759055 12 1 0 0.054367 -2.541608 -0.142392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090160 0.000000 3 C 3.442126 2.520312 0.000000 4 C 2.273655 1.362915 2.539708 0.000000 5 C 2.331389 1.457395 2.261276 1.827312 0.000000 6 C 3.442752 2.503211 1.316516 2.647201 1.508270 7 C 2.378179 1.540184 1.502454 1.530044 2.170721 8 H 2.810915 2.200733 3.533033 1.082236 2.788257 9 H 2.857693 2.219194 3.298386 2.419148 1.106373 10 H 4.418478 3.515968 2.141455 3.595468 2.307703 11 H 2.749467 2.258265 2.242304 2.282726 3.198553 12 H 4.429003 3.571733 1.111420 3.515674 3.353790 6 7 8 9 10 6 C 0.000000 7 C 2.265285 0.000000 8 H 3.686668 2.406354 0.000000 9 H 2.331288 3.193181 3.106854 0.000000 10 H 1.071387 3.309760 4.578470 2.787267 0.000000 11 H 3.251886 1.072676 2.847973 4.202186 4.268508 12 H 2.177057 2.335012 4.419100 4.361144 2.639867 11 12 11 H 0.000000 12 H 2.707789 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): 7.5938527 5.0292515 3.6910319 Leave Link 202 at Fri Apr 3 10:28:29 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 212.4052989704 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 Fri Apr 3 10:28:31 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.505D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri Apr 3 10:28:32 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 3 10:28:33 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= -230.979299261789 Leave Link 401 at Fri Apr 3 10:28:35 2009, MaxMem= 157286400 cpu: 0.4 (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 Fri Apr 3 10:28:38 2009, MaxMem= 157286400 cpu: 1.5 (Enter /apps/gaussian/g03_e01/g03/l510.exe) Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-07 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 -0.000995 CU -0.001769 UV -0.001718 TOTAL -230.596929 ITN= 1 MaxIt= 64 E= -230.5924478340 DE=-2.31D+02 Acc= 1.00D-07 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5977648025 DE=-5.32D-03 Acc= 1.00D-07 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5988370262 DE=-1.07D-03 Acc= 1.00D-07 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5990689650 DE=-2.32D-04 Acc= 1.00D-07 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5991376211 DE=-6.87D-05 Acc= 1.00D-07 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5991623062 DE=-2.47D-05 Acc= 1.00D-07 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5991722474 DE=-9.94D-06 Acc= 1.00D-07 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5991765650 DE=-4.32D-06 Acc= 1.00D-07 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5991785544 DE=-1.99D-06 Acc= 1.00D-07 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5991795173 DE=-9.63D-07 Acc= 1.00D-07 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5991800034 DE=-4.86D-07 Acc= 1.00D-07 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5991802579 DE=-2.54D-07 Acc= 1.00D-07 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5991803954 DE=-1.38D-07 Acc= 1.00D-07 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5991804718 DE=-7.64D-08 Acc= 1.00D-07 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5991805154 ( 110) 0.9526135 ( 147)-0.1789135 ( 135)-0.1461017 ( 11)-0.0995860 ( 40)-0.0867398 ( 175)-0.0849182 ( 146)-0.0779114 ( 143) 0.0548750 ( 162) 0.0382667 ( 33)-0.0238428 ( 32)-0.0201804 ( 41) 0.0195013 ( 29) 0.0154178 ( 105) 0.0141684 ( 28) 0.0126117 ( 129)-0.0112322 ( 107) 0.0111631 ( 96)-0.0106050 ( 173)-0.0105355 ( 116) 0.0101396 ( 170)-0.0095292 ( 1) 0.0093646 ( 93)-0.0091868 ( 123) 0.0091788 ( 133) 0.0091674 ( 70) 0.0090584 ( 66) 0.0087755 ( 169)-0.0085550 ( 115) 0.0085178 ( 31) 0.0084473 ( 113) 0.0082810 ( 74)-0.0080766 ( 15) 0.0062670 ( 30)-0.0060066 ( 172) 0.0058952 ( 68)-0.0054775 ( 87) 0.0053308 ( 24)-0.0052324 ( 60)-0.0042637 ( 3)-0.0039645 ( 111)-0.0037375 ( 112)-0.0037368 ( 62) 0.0037132 ( 55)-0.0036651 ( 106)-0.0034827 ( 102) 0.0033882 ( 69)-0.0032557 ( 67)-0.0031366 ( 78)-0.0031113 ( 61) 0.0030135 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.190201D+01 2 -0.279175D-05 0.986076D-01 3 -0.278133D-05 0.246169D-07 0.244290D-01 4 0.964163D-05 0.128575D-04 -0.882653D-06 0.193205D+01 5 0.101447D-04 0.935563D-05 0.210805D-06 0.377683D-05 0.672808D-01 6 -0.436402D-05 -0.609103D-05 0.259796D-05 -0.223685D-05 -0.337525D-05 6 6 0.197563D+01 MCSCF converged. Leave Link 510 at Fri Apr 3 10:29:07 2009, MaxMem= 157286400 cpu: 27.9 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Apr 3 10:29:08 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) TWLDRV: FMTGEN WAS CALLED 477360 TIMES. Leave Link 702 at Fri Apr 3 10:29:12 2009, MaxMem= 157286400 cpu: 2.8 (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= 932934 KCalc= 0 KAssym= 590775 Leave Link 703 at Fri Apr 3 10:29:22 2009, MaxMem= 157286400 cpu: 8.2 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 1.12328288D-01 2.02498651D-01-1.10969327D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.004163838 -0.004721685 0.007989484 2 6 -0.013050899 -0.008606777 -0.088514349 3 6 0.033244356 -0.030908716 -0.009521537 4 6 0.006538626 -0.016765348 0.032040581 5 6 -0.015907523 0.027152249 0.059387509 6 6 -0.019589655 0.031351454 0.000250784 7 6 0.016247905 -0.004994519 0.004534543 8 1 -0.009017647 -0.006205481 0.006162326 9 1 0.004085250 -0.019314728 -0.013739823 10 1 -0.003361540 0.004085665 -0.002564582 11 1 0.006014109 0.001943084 0.003950579 12 1 -0.001039144 0.026984800 0.000024486 ------------------------------------------------------------------- Cartesian Forces: Max 0.088514349 RMS 0.023233953 Leave Link 716 at Fri Apr 3 10:29:23 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.040082857 RMS 0.011936759 Search for a local minimum. Step number 15 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 9 10 12 11 13 14 15 Trust test= 7.14D-01 RLast= 2.33D-01 DXMaxT set to 1.21D-01 Eigenvalues --- -0.00001 0.00089 0.01118 0.01319 0.01671 Eigenvalues --- 0.01795 0.02306 0.02526 0.03145 0.03899 Eigenvalues --- 0.10589 0.11573 0.12992 0.15730 0.16008 Eigenvalues --- 0.18144 0.18739 0.20008 0.22720 0.26995 Eigenvalues --- 0.30512 0.32925 0.34803 0.35277 0.35405 Eigenvalues --- 0.36379 0.36493 0.36796 0.39816 0.97383 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.91436139D-02. Quartic linear search produced a step of 0.10172. Maximum step size ( 0.121) exceeded in Quadratic search. -- Step size scaled by 0.188 Iteration 1 RMS(Cart)= 0.02572329 RMS(Int)= 0.00039476 Iteration 2 RMS(Cart)= 0.00037884 RMS(Int)= 0.00016632 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00016632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06010 -0.00989 0.00064 -0.00052 0.00012 2.06022 R2 2.57554 0.04008 -0.00377 -0.01017 -0.01375 2.56179 R3 2.75408 0.01284 -0.00239 -0.01818 -0.02055 2.73353 R4 2.91053 0.00216 -0.00114 0.01448 0.01324 2.92377 R5 2.48785 0.03771 -0.00279 0.01719 0.01437 2.50222 R6 2.83923 -0.01097 0.00085 -0.00375 -0.00285 2.83638 R7 2.10028 -0.02683 0.00202 0.00120 0.00321 2.10349 R8 2.89136 -0.00372 0.00101 -0.00931 -0.00835 2.88301 R9 2.04513 -0.00634 0.00037 -0.00276 -0.00239 2.04274 R10 2.85022 -0.01888 0.00468 0.00353 0.00814 2.85836 R11 2.09074 -0.02187 0.00165 -0.00228 -0.00063 2.09012 R12 2.02463 0.00045 -0.00014 -0.00059 -0.00072 2.02390 R13 2.02706 0.00330 -0.00019 0.00060 0.00041 2.02747 A1 2.36686 0.01653 0.00266 0.01425 0.01711 2.38396 A2 2.30244 -0.00186 0.00494 0.02796 0.03281 2.33525 A3 2.24452 -0.00470 0.00121 -0.00231 -0.00141 2.24311 A4 1.40836 -0.01959 -0.01040 -0.04871 -0.05912 1.34924 A5 1.61890 0.01511 -0.00375 -0.01052 -0.01460 1.60430 A6 1.86336 0.00069 -0.00101 -0.00611 -0.00721 1.85615 A7 2.22083 0.00263 0.00025 0.00290 0.00319 2.22402 A8 2.19787 -0.00345 0.00072 0.00326 0.00400 2.20187 A9 2.23327 0.00603 0.00026 -0.00301 -0.00278 2.23049 A10 2.32944 -0.00868 0.00298 -0.01424 -0.01143 2.31801 A11 2.00945 -0.01477 0.00202 0.00728 0.00900 2.01844 A12 2.08167 0.01367 -0.00229 -0.01824 -0.02060 2.06107 A13 2.18962 0.00164 0.00039 0.01285 0.01319 2.20281 A14 1.85283 0.00330 -0.00207 -0.00779 -0.01016 1.84268 A15 2.21969 0.00300 0.00069 -0.00506 -0.00440 2.21529 A16 2.20030 -0.00637 0.00102 0.00952 0.01050 2.21080 A17 1.95214 -0.01277 0.00294 0.00276 0.00566 1.95780 A18 2.06832 0.00101 -0.00068 0.00547 0.00482 2.07315 A19 1.98532 -0.02248 -0.00352 -0.02177 -0.02513 1.96019 A20 2.09736 0.00921 -0.00049 0.00090 0.00026 2.09763 A21 2.12203 0.01030 0.00320 0.01627 0.01941 2.14144 D1 0.12639 0.00074 0.00096 -0.00274 -0.00159 0.12480 D2 -2.37235 0.01516 0.00476 0.00380 0.00850 -2.36386 D3 2.22156 0.00159 -0.00063 -0.01033 -0.01050 2.21106 D4 -0.99101 0.00942 0.00081 0.01771 0.01873 -0.97228 D5 -1.51875 0.00112 -0.00508 -0.02349 -0.02858 -1.54734 D6 1.55186 0.00895 -0.00364 0.00456 0.00064 1.55251 D7 -0.43078 -0.01478 -0.00442 -0.03413 -0.03854 -0.46932 D8 2.63983 -0.00695 -0.00298 -0.00609 -0.00931 2.63052 D9 -2.22823 -0.00128 -0.00249 -0.01618 -0.01855 -2.24678 D10 0.32876 -0.00232 0.00012 -0.00160 -0.00120 0.32756 D11 0.44944 0.01515 0.00290 0.01967 0.02231 0.47175 D12 3.00643 0.01410 0.00550 0.03425 0.03966 3.04609 D13 0.04773 0.00053 -0.00281 -0.02101 -0.02360 0.02413 D14 -2.94605 0.00165 -0.00011 0.00173 0.00163 -2.94442 D15 3.14039 -0.00242 -0.00413 -0.01998 -0.02390 3.11649 D16 0.14661 -0.00130 -0.00142 0.00276 0.00132 0.14794 D17 -0.34202 -0.00826 -0.00049 0.00240 0.00217 -0.33985 D18 0.66218 0.00133 -0.00177 -0.00651 -0.00850 0.65369 D19 -2.88808 -0.00394 -0.00310 -0.01419 -0.01720 -2.90528 D20 2.84767 -0.00558 0.00081 0.00139 0.00250 2.85017 D21 -2.43131 0.00402 -0.00046 -0.00751 -0.00817 -2.43948 D22 0.30161 -0.00125 -0.00179 -0.01520 -0.01688 0.28473 D23 2.46296 -0.00775 -0.00594 -0.02229 -0.02828 2.43467 D24 -0.26352 -0.00196 -0.00367 -0.01030 -0.01395 -0.27747 D25 0.28074 0.00744 0.00549 0.04143 0.04722 0.32795 D26 -3.00654 0.00734 0.00280 0.01744 0.02044 -2.98609 D27 -2.78484 -0.00145 0.00409 0.01286 0.01685 -2.76799 D28 0.21107 -0.00155 0.00140 -0.01112 -0.00992 0.20115 Item Value Threshold Converged? Maximum Force 0.040083 0.000450 NO RMS Force 0.011937 0.000300 NO Maximum Displacement 0.112118 0.001800 NO RMS Displacement 0.025801 0.001200 NO Predicted change in Energy=-3.493023D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Apr 3 10:29:24 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 0.569575 1.640068 -1.539778 2 6 0 0.320371 0.981203 -0.707683 3 6 0 -0.107426 -1.447174 -0.142412 4 6 0 0.734261 0.811179 0.571983 5 6 0 -0.909459 0.664098 -0.015306 6 6 0 -1.244691 -0.807581 0.083054 7 6 0 0.938613 -0.390181 -0.345897 8 1 0 1.418524 1.430487 1.134784 9 1 0 -1.490147 1.497235 0.422885 10 1 0 -2.163172 -1.232292 0.433857 11 1 0 1.895313 -0.649935 -0.756199 12 1 0 0.063237 -2.547104 -0.134288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090224 0.000000 3 C 3.455723 2.529734 0.000000 4 C 2.274579 1.355639 2.513754 0.000000 5 C 2.337536 1.446521 2.262053 1.751672 0.000000 6 C 3.451975 2.504882 1.324118 2.603015 1.512578 7 C 2.383999 1.547192 1.500946 1.525624 2.153175 8 H 2.813880 2.191456 3.498669 1.080973 2.707316 9 H 2.848667 2.196008 3.301670 2.332572 1.106041 10 H 4.428724 3.517195 2.145776 3.548235 2.317291 11 H 2.759654 2.267908 2.241269 2.290625 3.184706 12 H 4.445693 3.583831 1.113120 3.496735 3.357397 6 7 8 9 10 6 C 0.000000 7 C 2.263855 0.000000 8 H 3.634253 2.395320 0.000000 9 H 2.342628 3.170526 2.995266 0.000000 10 H 1.071004 3.307301 4.517769 2.811299 0.000000 11 H 3.254048 1.072891 2.851544 4.178746 4.269271 12 H 2.187203 2.337388 4.389598 4.368080 2.647342 11 12 11 H 0.000000 12 H 2.709710 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): 7.6533275 5.0799488 3.7329741 Leave Link 202 at Fri Apr 3 10:29:26 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 213.2557181213 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 Fri Apr 3 10:29:27 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.499D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri Apr 3 10:29:29 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 3 10:29:30 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= -230.984609743403 Leave Link 401 at Fri Apr 3 10:29:35 2009, MaxMem= 157286400 cpu: 0.5 (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 Fri Apr 3 10:29:37 2009, MaxMem= 157286400 cpu: 1.4 (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-07 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 -0.000259 CU -0.000602 UV -0.000688 TOTAL -230.601650 ITN= 1 MaxIt= 64 E= -230.6001006993 DE=-2.31D+02 Acc= 1.00D-07 Lan= 0 ITN= 2 MaxIt= 64 E= -230.6018920598 DE=-1.79D-03 Acc= 1.00D-07 Lan= 0 ITN= 3 MaxIt= 64 E= -230.6022101181 DE=-3.18D-04 Acc= 1.00D-07 Lan= 0 ITN= 4 MaxIt= 64 E= -230.6022897518 DE=-7.96D-05 Acc= 1.00D-07 Lan= 0 ITN= 5 MaxIt= 64 E= -230.6023127115 DE=-2.30D-05 Acc= 1.00D-07 Lan= 0 ITN= 6 MaxIt= 64 E= -230.6023218566 DE=-9.15D-06 Acc= 1.00D-07 Lan= 0 ITN= 7 MaxIt= 64 E= -230.6023260408 DE=-4.18D-06 Acc= 1.00D-07 Lan= 0 ITN= 8 MaxIt= 64 E= -230.6023281093 DE=-2.07D-06 Acc= 1.00D-07 Lan= 0 ITN= 9 MaxIt= 64 E= -230.6023291821 DE=-1.07D-06 Acc= 1.00D-07 Lan= 0 ITN= 10 MaxIt= 64 E= -230.6023297560 DE=-5.74D-07 Acc= 1.00D-07 Lan= 0 ITN= 11 MaxIt= 64 E= -230.6023300697 DE=-3.14D-07 Acc= 1.00D-07 Lan= 0 ITN= 12 MaxIt= 64 E= -230.6023302436 DE=-1.74D-07 Acc= 1.00D-07 Lan= 0 ITN= 13 MaxIt= 64 E= -230.6023303412 DE=-9.75D-08 Acc= 1.00D-07 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.6023303963 ( 110) 0.9569138 ( 135)-0.1668737 ( 147)-0.1105215 ( 146)-0.1046127 ( 11)-0.1007377 ( 96) 0.0618081 ( 170) 0.0614750 ( 40)-0.0519578 ( 175)-0.0504331 ( 169) 0.0502573 ( 93) 0.0483520 ( 162) 0.0341553 ( 32)-0.0216729 ( 143) 0.0215311 ( 33)-0.0214435 ( 29) 0.0181825 ( 66) 0.0164101 ( 70) 0.0152817 ( 87) 0.0148643 ( 41) 0.0119049 ( 105) 0.0118185 ( 54)-0.0117295 ( 31) 0.0115848 ( 107) 0.0102231 ( 74)-0.0094462 ( 173)-0.0089001 ( 6) 0.0081616 ( 112)-0.0078509 ( 111)-0.0076708 ( 149)-0.0072374 ( 115) 0.0071826 ( 9) 0.0067410 ( 84) 0.0066687 ( 113) 0.0063001 ( 81) 0.0057985 ( 8) 0.0055600 ( 123) 0.0055222 ( 57)-0.0055032 ( 1) 0.0054671 ( 133) 0.0053331 ( 28) 0.0052676 ( 155) 0.0049692 ( 116) 0.0049588 ( 157) 0.0048332 ( 56) 0.0046291 ( 3)-0.0045395 ( 172) 0.0043970 ( 102) 0.0042131 ( 60)-0.0038791 ( 154)-0.0037710 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.191027D+01 2 -0.497203D-05 0.897659D-01 3 0.728208D-06 0.372775D-06 0.251145D-01 4 0.118072D-04 0.105089D-04 -0.141639D-05 0.194172D+01 5 0.961615D-05 0.128810D-04 -0.137324D-05 0.933585D-06 0.581974D-01 6 -0.180469D-05 -0.371636D-05 0.330099D-05 -0.263345D-05 0.471419D-06 6 6 0.197493D+01 MCSCF converged. Leave Link 510 at Fri Apr 3 10:30:03 2009, MaxMem= 157286400 cpu: 24.5 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Apr 3 10:30:04 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) TWLDRV: FMTGEN WAS CALLED 480172 TIMES. Leave Link 702 at Fri Apr 3 10:30:08 2009, MaxMem= 157286400 cpu: 2.8 (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= 936396 KCalc= 0 KAssym= 588888 Leave Link 703 at Fri Apr 3 10:30:18 2009, MaxMem= 157286400 cpu: 8.2 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 1.37576226D-01 2.18589039D-01-7.60393695D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.005063091 -0.004226271 0.008824048 2 6 -0.006599277 -0.010796170 -0.101123549 3 6 0.021551772 -0.027158404 -0.009232257 4 6 0.013078966 -0.017372448 0.038227359 5 6 -0.018596768 0.029693243 0.065689197 6 6 -0.011111308 0.023374613 -0.000270294 7 6 0.016336131 -0.003655960 0.004183380 8 1 -0.009738557 -0.005319990 0.007585673 9 1 -0.000498144 -0.020293756 -0.015076913 10 1 -0.003838372 0.004596193 -0.002536164 11 1 0.006021099 0.002982851 0.004450046 12 1 -0.001542451 0.028176098 -0.000720527 ------------------------------------------------------------------- Cartesian Forces: Max 0.101123549 RMS 0.024700024 Leave Link 716 at Fri Apr 3 10:30:19 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.047127993 RMS 0.012100603 Search for a local minimum. Step number 16 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 12 11 13 14 15 16 Trust test= 9.02D-01 RLast= 1.40D-01 DXMaxT set to 1.71D-01 Eigenvalues --- -0.00005 0.00054 0.01299 0.01571 0.01743 Eigenvalues --- 0.02254 0.02530 0.03297 0.03621 0.06347 Eigenvalues --- 0.09494 0.12359 0.14421 0.15730 0.16017 Eigenvalues --- 0.18109 0.19050 0.20577 0.22953 0.29344 Eigenvalues --- 0.32674 0.33420 0.34797 0.35366 0.35731 Eigenvalues --- 0.36384 0.36542 0.36918 0.45880 1.10657 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.24313524D-02. Quartic linear search produced a step of 1.18692. Maximum step size ( 0.171) exceeded in Quadratic search. -- Step size scaled by 0.482 Iteration 1 RMS(Cart)= 0.03780406 RMS(Int)= 0.00155311 Iteration 2 RMS(Cart)= 0.00136243 RMS(Int)= 0.00090119 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00090119 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06022 -0.01045 0.00014 -0.00360 -0.00346 2.05677 R2 2.56179 0.04713 -0.01632 0.00744 -0.00874 2.55304 R3 2.73353 0.02198 -0.02439 0.01780 -0.00636 2.72717 R4 2.92377 0.00029 0.01572 0.01901 0.03490 2.95867 R5 2.50222 0.02762 0.01705 0.01541 0.03221 2.53443 R6 2.83638 -0.00721 -0.00338 -0.01646 -0.01992 2.81646 R7 2.10349 -0.02808 0.00381 -0.01013 -0.00632 2.09718 R8 2.88301 -0.00208 -0.00991 0.01092 0.00085 2.88386 R9 2.04274 -0.00526 -0.00283 -0.00016 -0.00299 2.03975 R10 2.85836 -0.01780 0.00966 -0.01757 -0.00796 2.85040 R11 2.09012 -0.02100 -0.00074 -0.00675 -0.00749 2.08263 R12 2.02390 0.00064 -0.00086 0.00030 -0.00056 2.02334 R13 2.02747 0.00295 0.00048 0.00124 0.00172 2.02919 A1 2.38396 0.01493 0.02030 -0.00541 0.01570 2.39967 A2 2.33525 -0.00282 0.03894 0.01566 0.05355 2.38880 A3 2.24311 -0.00326 -0.00167 0.01239 0.00959 2.25270 A4 1.34924 -0.01687 -0.07017 -0.03034 -0.10052 1.24873 A5 1.60430 0.01360 -0.01733 -0.01044 -0.02970 1.57460 A6 1.85615 0.00400 -0.00855 0.00477 -0.00471 1.85144 A7 2.22402 0.00079 0.00378 -0.00013 0.00415 2.22817 A8 2.20187 -0.00492 0.00475 -0.00464 0.00056 2.20243 A9 2.23049 0.00923 -0.00330 0.01515 0.01211 2.24260 A10 2.31801 -0.00581 -0.01357 -0.00082 -0.01535 2.30266 A11 2.01844 -0.01694 0.01068 -0.00898 -0.00111 2.01733 A12 2.06107 0.01742 -0.02445 0.00570 -0.02056 2.04051 A13 2.20281 -0.00011 0.01565 0.00650 0.02008 2.22289 A14 1.84268 0.00383 -0.01205 -0.00440 -0.01797 1.82471 A15 2.21529 0.00346 -0.00522 0.00204 -0.00328 2.21202 A16 2.21080 -0.00725 0.01247 -0.00186 0.01032 2.22112 A17 1.95780 -0.01406 0.00672 -0.01030 -0.00412 1.95368 A18 2.07315 0.00069 0.00572 0.01026 0.01615 2.08929 A19 1.96019 -0.02123 -0.02983 0.00169 -0.02820 1.93199 A20 2.09763 0.00993 0.00031 0.00306 0.00323 2.10085 A21 2.14144 0.00796 0.02303 -0.00573 0.01725 2.15869 D1 0.12480 0.00086 -0.00189 -0.01551 -0.01620 0.10860 D2 -2.36386 0.01515 0.01008 0.00605 0.01569 -2.34817 D3 2.21106 0.00147 -0.01246 -0.01637 -0.02655 2.18450 D4 -0.97228 0.01035 0.02223 0.06202 0.08478 -0.88750 D5 -1.54734 0.00132 -0.03393 -0.05107 -0.08509 -1.63243 D6 1.55251 0.01021 0.00076 0.02732 0.02624 1.57875 D7 -0.46932 -0.01514 -0.04574 -0.05478 -0.10052 -0.56984 D8 2.63052 -0.00625 -0.01105 0.02361 0.01082 2.64134 D9 -2.24678 0.00039 -0.02202 0.00087 -0.02044 -2.26722 D10 0.32756 -0.00216 -0.00143 0.00644 0.00607 0.33363 D11 0.47175 0.01538 0.02648 0.03799 0.06361 0.53537 D12 3.04609 0.01283 0.04707 0.04356 0.09012 3.13621 D13 0.02413 0.00064 -0.02801 -0.02204 -0.04944 -0.02531 D14 -2.94442 0.00114 0.00193 0.00337 0.00493 -2.93949 D15 3.11649 -0.00210 -0.02837 -0.02203 -0.04961 3.06688 D16 0.14794 -0.00161 0.00157 0.00337 0.00476 0.15270 D17 -0.33985 -0.00996 0.00258 -0.01140 -0.00816 -0.34801 D18 0.65369 0.00251 -0.01009 -0.01583 -0.02586 0.62783 D19 -2.90528 -0.00385 -0.02041 -0.01959 -0.03954 -2.94483 D20 2.85017 -0.00747 0.00296 -0.01157 -0.00813 2.84204 D21 -2.43948 0.00500 -0.00970 -0.01600 -0.02582 -2.46531 D22 0.28473 -0.00136 -0.02003 -0.01976 -0.03951 0.24522 D23 2.43467 -0.00745 -0.03357 -0.00873 -0.04232 2.39235 D24 -0.27747 -0.00119 -0.01656 -0.00734 -0.02369 -0.30116 D25 0.32795 0.00678 0.05604 0.05589 0.11266 0.44061 D26 -2.98609 0.00768 0.02427 0.03108 0.05611 -2.92999 D27 -2.76799 -0.00336 0.02000 -0.02976 -0.01108 -2.77907 D28 0.20115 -0.00246 -0.01177 -0.05457 -0.06763 0.13352 Item Value Threshold Converged? Maximum Force 0.047128 0.000450 NO RMS Force 0.012101 0.000300 NO Maximum Displacement 0.152154 0.001800 NO RMS Displacement 0.038319 0.001200 NO Predicted change in Energy=-7.813069D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Apr 3 10:30:21 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 0.561183 1.643768 -1.568395 2 6 0 0.308343 0.979877 -0.743819 3 6 0 -0.095233 -1.448881 -0.148501 4 6 0 0.679019 0.804874 0.543506 5 6 0 -0.867284 0.663435 0.031079 6 6 0 -1.245405 -0.796124 0.074499 7 6 0 0.941626 -0.398786 -0.357128 8 1 0 1.338008 1.415490 1.141809 9 1 0 -1.422422 1.511301 0.464116 10 1 0 -2.162248 -1.217895 0.432155 11 1 0 1.913103 -0.661847 -0.731404 12 1 0 0.076310 -2.545210 -0.132917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088395 0.000000 3 C 3.465755 2.533011 0.000000 4 C 2.275468 1.351013 2.481483 0.000000 5 C 2.357941 1.443157 2.256145 1.635127 0.000000 6 C 3.451946 2.497590 1.341162 2.546874 1.508367 7 C 2.404980 1.565659 1.490404 1.526074 2.133348 8 H 2.828564 2.192160 3.453071 1.079390 2.581205 9 H 2.843122 2.176481 3.301425 2.218423 1.102078 10 H 4.428136 3.509550 2.159414 3.489527 2.318878 11 H 2.800732 2.295793 2.234416 2.302093 3.173059 12 H 4.454575 3.585147 1.109778 3.470429 3.348532 6 7 8 9 10 6 C 0.000000 7 C 2.264351 0.000000 8 H 3.564323 2.386530 0.000000 9 H 2.346773 3.148269 2.844015 0.000000 10 H 1.070706 3.305744 4.437355 2.827874 0.000000 11 H 3.262466 1.073802 2.855695 4.156630 4.274523 12 H 2.202102 2.325120 4.347868 4.365539 2.663121 11 12 11 H 0.000000 12 H 2.697973 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): 7.7106750 5.1666240 3.7922849 Leave Link 202 at Fri Apr 3 10:30:23 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 214.4592220771 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 Fri Apr 3 10:30:24 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.478D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri Apr 3 10:30:25 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 3 10:30:26 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= -230.994269666492 Leave Link 401 at Fri Apr 3 10:30:28 2009, MaxMem= 157286400 cpu: 0.4 (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 Fri Apr 3 10:30:31 2009, MaxMem= 157286400 cpu: 1.5 (Enter /apps/gaussian/g03_e01/g03/l510.exe) Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-07 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 -0.000742 CU -0.001724 UV -0.002241 TOTAL -230.607766 ITN= 1 MaxIt= 64 E= -230.6030589693 DE=-2.31D+02 Acc= 1.00D-07 Lan= 0 ITN= 2 MaxIt= 64 E= -230.6083817160 DE=-5.32D-03 Acc= 1.00D-07 Lan= 0 ITN= 3 MaxIt= 64 E= -230.6093967222 DE=-1.02D-03 Acc= 1.00D-07 Lan= 0 ITN= 4 MaxIt= 64 E= -230.6096408569 DE=-2.44D-04 Acc= 1.00D-07 Lan= 0 ITN= 5 MaxIt= 64 E= -230.6097706141 DE=-1.30D-04 Acc= 1.00D-07 Lan= 0 ITN= 6 MaxIt= 64 E= -230.6098124546 DE=-4.18D-05 Acc= 1.00D-07 Lan= 0 ITN= 7 MaxIt= 64 E= -230.6098294423 DE=-1.70D-05 Acc= 1.00D-07 Lan= 0 ITN= 8 MaxIt= 64 E= -230.6098379272 DE=-8.48D-06 Acc= 1.00D-07 Lan= 0 ITN= 9 MaxIt= 64 E= -230.6098424557 DE=-4.53D-06 Acc= 1.00D-07 Lan= 0 ITN= 10 MaxIt= 64 E= -230.6098449409 DE=-2.49D-06 Acc= 1.00D-07 Lan= 0 ITN= 11 MaxIt= 64 E= -230.6098463248 DE=-1.38D-06 Acc= 1.00D-07 Lan= 0 ITN= 12 MaxIt= 64 E= -230.6098471024 DE=-7.78D-07 Acc= 1.00D-07 Lan= 0 ITN= 13 MaxIt= 64 E= -230.6098475422 DE=-4.40D-07 Acc= 1.00D-07 Lan= 0 ITN= 14 MaxIt= 64 E= -230.6098477922 DE=-2.50D-07 Acc= 1.00D-07 Lan= 0 ITN= 15 MaxIt= 64 E= -230.6098479348 DE=-1.43D-07 Acc= 1.00D-07 Lan= 0 ITN= 16 MaxIt= 64 E= -230.6098480165 DE=-8.17D-08 Acc= 1.00D-07 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.6098480635 ( 110) 0.9607948 ( 135)-0.2027456 ( 146)-0.1156239 ( 11)-0.0974899 ( 170) 0.0387460 ( 96) 0.0359080 ( 32)-0.0343972 ( 147)-0.0324911 ( 162) 0.0273079 ( 112)-0.0266352 ( 33)-0.0251312 ( 93) 0.0238788 ( 70) 0.0234313 ( 169) 0.0222871 ( 29) 0.0215409 ( 87) 0.0213157 ( 111)-0.0193685 ( 143)-0.0164579 ( 66) 0.0163289 ( 54)-0.0161514 ( 6) 0.0137639 ( 31) 0.0136352 ( 40)-0.0124044 ( 149)-0.0122846 ( 74)-0.0117348 ( 175)-0.0109765 ( 157) 0.0103809 ( 67)-0.0093035 ( 56) 0.0085261 ( 105) 0.0080867 ( 155) 0.0079413 ( 69)-0.0077471 ( 61) 0.0073489 ( 139) 0.0063556 ( 173)-0.0061710 ( 57)-0.0060328 ( 107) 0.0056806 ( 103)-0.0054965 ( 115) 0.0053837 ( 129) 0.0053473 ( 154)-0.0052762 ( 62) 0.0051671 ( 55) 0.0050126 ( 102) 0.0049352 ( 68)-0.0049213 ( 3)-0.0048646 ( 136) 0.0046506 ( 84) 0.0040536 ( 127)-0.0037665 ( 9) 0.0037105 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.190827D+01 2 -0.301887D-05 0.914064D-01 3 0.180372D-05 0.945543D-06 0.266183D-01 4 0.631316D-05 0.948899D-05 0.182369D-05 0.196113D+01 5 0.726418D-05 0.751391D-05 -0.289236D-05 0.185270D-05 0.392617D-01 6 -0.326139D-06 -0.704107D-06 0.173679D-05 0.244804D-06 -0.215227D-06 6 6 0.197331D+01 MCSCF converged. Leave Link 510 at Fri Apr 3 10:31:05 2009, MaxMem= 157286400 cpu: 30.0 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Apr 3 10:31:06 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) TWLDRV: FMTGEN WAS CALLED 483774 TIMES. Leave Link 702 at Fri Apr 3 10:31:10 2009, MaxMem= 157286400 cpu: 2.8 (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= 941331 KCalc= 0 KAssym= 586578 Leave Link 703 at Fri Apr 3 10:31:20 2009, MaxMem= 157286400 cpu: 8.2 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 1.78850814D-01 2.42437002D-01-1.28166102D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.006223664 -0.003310982 0.008950381 2 6 0.001084324 -0.014227892 -0.105383960 3 6 -0.002221065 -0.020851118 -0.006275949 4 6 0.026932217 -0.021411589 0.045155692 5 6 -0.022394769 0.035511510 0.060218846 6 6 0.004802151 0.006174902 0.002126721 7 6 0.016468677 0.006216205 0.002644001 8 1 -0.010202135 -0.004168289 0.008358850 9 1 -0.007142264 -0.019256768 -0.015447653 10 1 -0.003902949 0.004368744 -0.002542369 11 1 0.004882072 0.004772287 0.004099830 12 1 -0.002082595 0.026182990 -0.001904390 ------------------------------------------------------------------- Cartesian Forces: Max 0.105383960 RMS 0.025034472 Leave Link 716 at Fri Apr 3 10:31:21 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.055579921 RMS 0.012015664 Search for a local minimum. Step number 17 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 Trust test= 9.62D-01 RLast= 3.03D-01 DXMaxT set to 2.42D-01 Eigenvalues --- 0.00013 0.00050 0.01336 0.01552 0.01815 Eigenvalues --- 0.02271 0.02473 0.03396 0.04177 0.05989 Eigenvalues --- 0.10112 0.12401 0.14007 0.15484 0.15985 Eigenvalues --- 0.18157 0.18844 0.19940 0.22853 0.28758 Eigenvalues --- 0.29613 0.32480 0.34785 0.34988 0.35404 Eigenvalues --- 0.36335 0.36515 0.36725 0.42707 1.16138 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.33950149D-02. Quartic linear search produced a step of 0.51945. Maximum step size ( 0.242) exceeded in Quadratic search. -- Step size scaled by 0.528 Iteration 1 RMS(Cart)= 0.03286311 RMS(Int)= 0.00079289 Iteration 2 RMS(Cart)= 0.00056226 RMS(Int)= 0.00053841 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00053841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05677 -0.01025 -0.00180 -0.01251 -0.01431 2.04246 R2 2.55304 0.05558 -0.00454 0.05103 0.04685 2.59989 R3 2.72717 0.03115 -0.00330 0.00771 0.00453 2.73170 R4 2.95867 -0.00378 0.01813 0.03154 0.04988 3.00855 R5 2.53443 0.00861 0.01673 0.06549 0.08216 2.61659 R6 2.81646 0.00348 -0.01035 -0.02995 -0.04023 2.77623 R7 2.09718 -0.02621 -0.00328 -0.03464 -0.03792 2.05926 R8 2.88386 -0.00377 0.00044 -0.03938 -0.03953 2.84433 R9 2.03975 -0.00395 -0.00155 -0.01084 -0.01239 2.02736 R10 2.85040 -0.01116 -0.00413 -0.06737 -0.07161 2.77879 R11 2.08263 -0.01729 -0.00389 -0.03520 -0.03909 2.04353 R12 2.02334 0.00077 -0.00029 0.00087 0.00058 2.02392 R13 2.02919 0.00182 0.00089 0.00280 0.00369 2.03289 A1 2.39967 0.01068 0.00816 -0.00849 -0.00041 2.39925 A2 2.38880 -0.00626 0.02782 -0.02304 0.00442 2.39322 A3 2.25270 -0.00110 0.00498 -0.01495 -0.01060 2.24210 A4 1.24873 -0.00725 -0.05221 0.06189 0.00931 1.25804 A5 1.57460 0.01181 -0.01543 0.03395 0.01712 1.59172 A6 1.85144 0.00814 -0.00245 -0.00291 -0.00575 1.84569 A7 2.22817 -0.00184 0.00215 0.00459 0.00694 2.23511 A8 2.20243 -0.00636 0.00029 -0.00226 -0.00182 2.20061 A9 2.24260 0.01401 0.00629 0.03601 0.04330 2.28589 A10 2.30266 -0.00185 -0.00797 -0.02633 -0.03519 2.26747 A11 2.01733 -0.01907 -0.00058 -0.01542 -0.01754 1.99980 A12 2.04051 0.02084 -0.01068 0.00566 -0.00598 2.03452 A13 2.22289 -0.00236 0.01043 0.01552 0.02494 2.24784 A14 1.82471 0.00486 -0.00934 0.02401 0.01388 1.83858 A15 2.21202 0.00318 -0.00170 -0.01384 -0.01554 2.19647 A16 2.22112 -0.00737 0.00536 -0.00171 0.00364 2.22476 A17 1.95368 -0.01570 -0.00214 -0.02896 -0.03092 1.92276 A18 2.08929 0.00022 0.00839 0.01215 0.02059 2.10988 A19 1.93199 -0.01647 -0.01465 0.01228 -0.00254 1.92945 A20 2.10085 0.01072 0.00168 0.01627 0.01772 2.11857 A21 2.15869 0.00182 0.00896 -0.03408 -0.02482 2.13387 D1 0.10860 0.00150 -0.00841 0.03118 0.02332 0.13193 D2 -2.34817 0.01298 0.00815 -0.00457 0.00373 -2.34444 D3 2.18450 0.00150 -0.01379 0.01188 -0.00074 2.18377 D4 -0.88750 0.00993 0.04404 -0.07050 -0.02590 -0.91340 D5 -1.63243 0.00493 -0.04420 0.05921 0.01448 -1.61795 D6 1.57875 0.01336 0.01363 -0.02317 -0.01068 1.56807 D7 -0.56984 -0.01222 -0.05221 0.02111 -0.03070 -0.60054 D8 2.64134 -0.00379 0.00562 -0.06127 -0.05586 2.58548 D9 -2.26722 0.00337 -0.01062 0.01005 0.00013 -2.26708 D10 0.33363 -0.00190 0.00315 0.01344 0.01757 0.35120 D11 0.53537 0.01319 0.03304 -0.00232 0.03033 0.56570 D12 3.13621 0.00792 0.04681 0.00106 0.04777 -3.09920 D13 -0.02531 0.00142 -0.02568 0.03105 0.00563 -0.01968 D14 -2.93949 -0.00052 0.00256 -0.00699 -0.00453 -2.94402 D15 3.06688 0.00017 -0.02577 0.01867 -0.00667 3.06021 D16 0.15270 -0.00178 0.00247 -0.01936 -0.01683 0.13587 D17 -0.34801 -0.01129 -0.00424 -0.01445 -0.01795 -0.36596 D18 0.62783 0.00655 -0.01343 0.00504 -0.00833 0.61950 D19 -2.94483 -0.00224 -0.02054 -0.01629 -0.03638 -2.98121 D20 2.84204 -0.01021 -0.00422 -0.00257 -0.00629 2.83575 D21 -2.46531 0.00762 -0.01341 0.01692 0.00332 -2.46198 D22 0.24522 -0.00116 -0.02052 -0.00440 -0.02472 0.22050 D23 2.39235 -0.00607 -0.02198 -0.01741 -0.03863 2.35372 D24 -0.30116 0.00068 -0.01230 -0.01062 -0.02288 -0.32404 D25 0.44061 0.00235 0.05852 -0.04186 0.01663 0.45724 D26 -2.92999 0.00617 0.02915 -0.00565 0.02368 -2.90630 D27 -2.77907 -0.00615 -0.00575 0.04992 0.04373 -2.73534 D28 0.13352 -0.00233 -0.03513 0.08613 0.05078 0.18431 Item Value Threshold Converged? Maximum Force 0.055580 0.000450 NO RMS Force 0.012016 0.000300 NO Maximum Displacement 0.120698 0.001800 NO RMS Displacement 0.032946 0.001200 NO Predicted change in Energy=-6.617510D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Apr 3 10:31:22 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 0.517338 1.624055 -1.591582 2 6 0 0.270634 0.972976 -0.764896 3 6 0 -0.069134 -1.438786 -0.153710 4 6 0 0.682183 0.783488 0.534164 5 6 0 -0.896588 0.667880 0.031432 6 6 0 -1.253500 -0.758032 0.072306 7 6 0 0.954594 -0.403576 -0.350237 8 1 0 1.352517 1.351619 1.149673 9 1 0 -1.411076 1.508087 0.477257 10 1 0 -2.168964 -1.190788 0.421189 11 1 0 1.944967 -0.652173 -0.688784 12 1 0 0.102029 -2.514749 -0.131809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.080822 0.000000 3 C 3.434009 2.511092 0.000000 4 C 2.291838 1.375803 2.444617 0.000000 5 C 2.355342 1.445555 2.270903 1.660911 0.000000 6 C 3.402754 2.453626 1.384641 2.517234 1.470470 7 C 2.417316 1.592055 1.469116 1.505156 2.172686 8 H 2.878581 2.231461 3.392088 1.072834 2.603159 9 H 2.830605 2.158109 3.298937 2.215856 1.081390 10 H 4.380732 3.469915 2.191186 3.469808 2.285935 11 H 2.834499 2.334586 2.227480 2.269658 3.214916 12 H 4.408301 3.548725 1.089712 3.414450 3.339612 6 7 8 9 10 6 C 0.000000 7 C 2.275931 0.000000 8 H 3.521743 2.342816 0.000000 9 H 2.307404 3.152078 2.848521 0.000000 10 H 1.071013 3.312312 4.404015 2.803831 0.000000 11 H 3.289477 1.075757 2.783182 4.158052 4.294947 12 H 2.228267 2.287275 4.260835 4.340928 2.686277 11 12 11 H 0.000000 12 H 2.678774 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): 7.4472527 5.3189238 3.8254960 Leave Link 202 at Fri Apr 3 10:31:24 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 214.4166246012 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 Fri Apr 3 10:31:25 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.484D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri Apr 3 10:31:26 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 3 10:31:28 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= -230.991222851443 Leave Link 401 at Fri Apr 3 10:31:29 2009, MaxMem= 157286400 cpu: 0.4 (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 Fri Apr 3 10:31:32 2009, MaxMem= 157286400 cpu: 1.5 (Enter /apps/gaussian/g03_e01/g03/l510.exe) Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-07 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 -0.000213 CU -0.001549 UV -0.000507 TOTAL -230.612021 ITN= 1 MaxIt= 64 E= -230.6097523191 DE=-2.31D+02 Acc= 1.00D-07 Lan= 0 ITN= 2 MaxIt= 64 E= -230.6121195182 DE=-2.37D-03 Acc= 1.00D-07 Lan= 0 ITN= 3 MaxIt= 64 E= -230.6127012974 DE=-5.82D-04 Acc= 1.00D-07 Lan= 0 ITN= 4 MaxIt= 64 E= -230.6128010472 DE=-9.97D-05 Acc= 1.00D-07 Lan= 0 ITN= 5 MaxIt= 64 E= -230.6128205938 DE=-1.95D-05 Acc= 1.00D-07 Lan= 0 ITN= 6 MaxIt= 64 E= -230.6128263680 DE=-5.77D-06 Acc= 1.00D-07 Lan= 0 ITN= 7 MaxIt= 64 E= -230.6128286275 DE=-2.26D-06 Acc= 1.00D-07 Lan= 0 ITN= 8 MaxIt= 64 E= -230.6128296470 DE=-1.02D-06 Acc= 1.00D-07 Lan= 0 ITN= 9 MaxIt= 64 E= -230.6128301447 DE=-4.98D-07 Acc= 1.00D-07 Lan= 0 ITN= 10 MaxIt= 64 E= -230.6128303993 DE=-2.55D-07 Acc= 1.00D-07 Lan= 0 ITN= 11 MaxIt= 64 E= -230.6128305333 DE=-1.34D-07 Acc= 1.00D-07 Lan= 0 ITN= 12 MaxIt= 64 E= -230.6128306053 DE=-7.20D-08 Acc= 1.00D-07 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.6128306445 ( 110) 0.9555009 ( 135)-0.2172165 ( 146)-0.1166561 ( 11)-0.0990502 ( 170) 0.0420767 ( 147)-0.0408772 ( 96) 0.0398788 ( 32)-0.0385736 ( 162) 0.0301458 ( 112)-0.0293126 ( 70) 0.0285085 ( 33)-0.0271758 ( 93) 0.0252123 ( 169) 0.0239779 ( 29) 0.0237313 ( 87) 0.0235578 ( 111)-0.0205089 ( 54)-0.0179222 ( 66) 0.0167509 ( 143)-0.0165666 ( 6) 0.0161339 ( 74)-0.0151158 ( 40)-0.0150698 ( 31) 0.0145126 ( 149)-0.0144903 ( 175)-0.0130178 ( 157) 0.0123396 ( 67)-0.0113889 ( 56) 0.0103276 ( 155) 0.0096777 ( 69)-0.0092417 ( 105) 0.0091022 ( 61) 0.0088857 ( 57)-0.0083133 ( 139) 0.0076986 ( 173)-0.0074101 ( 103)-0.0071864 ( 154)-0.0071192 ( 115) 0.0064342 ( 62) 0.0060164 ( 129) 0.0059580 ( 107) 0.0059417 ( 102) 0.0058495 ( 3)-0.0057452 ( 55) 0.0056972 ( 68)-0.0056505 ( 136) 0.0054100 ( 84) 0.0045855 ( 127)-0.0044035 ( 41) 0.0043193 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.189353D+01 2 -0.261959D-05 0.106148D+00 3 0.115398D-05 -0.208522D-05 0.292633D-01 4 -0.515593D-05 -0.153375D-04 -0.450023D-05 0.195740D+01 5 -0.494149D-05 -0.633177D-05 -0.137713D-06 0.575990D-05 0.430784D-01 6 -0.135883D-05 0.875548D-05 -0.329673D-05 0.235399D-05 -0.905552D-06 6 6 0.197059D+01 MCSCF converged. Leave Link 510 at Fri Apr 3 10:31:57 2009, MaxMem= 157286400 cpu: 23.0 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Apr 3 10:31:58 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) TWLDRV: FMTGEN WAS CALLED 484692 TIMES. Leave Link 702 at Fri Apr 3 10:32:02 2009, MaxMem= 157286400 cpu: 2.9 (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= 941968 KCalc= 0 KAssym= 585416 Leave Link 703 at Fri Apr 3 10:32:12 2009, MaxMem= 157286400 cpu: 8.2 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 1.86571825D-01 2.40540871D-01 1.66862590D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.004756127 0.000929488 0.005684294 2 6 0.018089873 -0.016290948 -0.072605720 3 6 -0.045032372 0.000114502 0.001945284 4 6 0.015697444 -0.011119706 0.024494727 5 6 0.004480676 0.034187522 0.050256142 6 6 0.028562646 -0.037123677 -0.002981493 7 6 0.010884577 0.014403242 -0.002173310 8 1 -0.008044176 0.003000408 0.008252557 9 1 -0.015909254 -0.009362752 -0.010245366 10 1 -0.003073601 0.003553478 -0.001880451 11 1 0.001691670 0.004691921 0.001290642 12 1 -0.002591358 0.013016521 -0.002037307 ------------------------------------------------------------------- Cartesian Forces: Max 0.072605720 RMS 0.021075168 Leave Link 716 at Fri Apr 3 10:32:14 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034078954 RMS 0.009420896 Search for a local minimum. Step number 18 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 18 Trust test= 4.51D-01 RLast= 2.23D-01 DXMaxT set to 2.42D-01 Eigenvalues --- -0.00002 0.00038 0.01257 0.01550 0.01704 Eigenvalues --- 0.02277 0.02520 0.03639 0.03870 0.09295 Eigenvalues --- 0.09946 0.12326 0.14989 0.15887 0.16695 Eigenvalues --- 0.18680 0.19741 0.19985 0.22649 0.28938 Eigenvalues --- 0.31942 0.32615 0.34796 0.35393 0.35916 Eigenvalues --- 0.36490 0.36546 0.38830 0.51354 1.12076 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.22963076D-02. Quartic linear search produced a step of -0.25000. Maximum step size ( 0.242) exceeded in Quadratic search. -- Step size scaled by 0.282 Iteration 1 RMS(Cart)= 0.04558679 RMS(Int)= 0.00146422 Iteration 2 RMS(Cart)= 0.00142832 RMS(Int)= 0.00042726 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00042726 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042726 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04246 -0.00487 0.00358 -0.00454 -0.00097 2.04149 R2 2.59989 0.02995 -0.01171 0.00178 -0.00944 2.59045 R3 2.73170 0.02703 -0.00113 -0.00506 -0.00605 2.72566 R4 3.00855 -0.01126 -0.01247 -0.00520 -0.01827 2.99027 R5 2.61659 -0.03408 -0.02054 -0.00675 -0.02729 2.58930 R6 2.77623 0.01905 0.01006 0.00235 0.01259 2.78882 R7 2.05926 -0.01330 0.00948 -0.01157 -0.00210 2.05716 R8 2.84433 0.00280 0.00988 0.00305 0.01303 2.85736 R9 2.02736 0.00130 0.00310 -0.00350 -0.00041 2.02695 R10 2.77879 0.01298 0.01790 0.02236 0.04004 2.81882 R11 2.04353 -0.00393 0.00977 -0.00938 0.00040 2.04393 R12 2.02392 0.00058 -0.00015 -0.00046 -0.00060 2.02332 R13 2.03289 0.00007 -0.00092 0.00198 0.00105 2.03394 A1 2.39925 0.00726 0.00010 0.03058 0.03026 2.42952 A2 2.39322 -0.00059 -0.00110 0.03127 0.02967 2.42289 A3 2.24210 0.00367 0.00265 0.01291 0.01442 2.25652 A4 1.25804 -0.01128 -0.00233 -0.10337 -0.10592 1.15212 A5 1.59172 -0.00130 -0.00428 -0.01982 -0.02455 1.56717 A6 1.84569 0.00855 0.00144 -0.00895 -0.00762 1.83807 A7 2.23511 -0.00468 -0.00173 0.00628 0.00459 2.23969 A8 2.20061 -0.00392 0.00046 0.00199 0.00249 2.20310 A9 2.28589 0.00670 -0.01082 0.01091 0.00006 2.28595 A10 2.26747 0.00923 0.00880 0.02607 0.03543 2.30290 A11 1.99980 -0.01172 0.00438 -0.01130 -0.00752 1.99228 A12 2.03452 0.01854 0.00150 0.00645 0.00709 2.04161 A13 2.24784 -0.00722 -0.00624 0.00214 -0.00474 2.24309 A14 1.83858 0.00375 -0.00347 -0.00896 -0.01308 1.82550 A15 2.19647 0.00301 0.00389 0.00989 0.01375 2.21023 A16 2.22476 -0.00617 -0.00091 -0.00570 -0.00635 2.21841 A17 1.92276 -0.00586 0.00773 0.00659 0.01408 1.93684 A18 2.10988 -0.00366 -0.00515 -0.00803 -0.01293 2.09696 A19 1.92945 -0.00976 0.00063 -0.04837 -0.04724 1.88221 A20 2.11857 0.00633 -0.00443 0.01093 0.00640 2.12497 A21 2.13387 0.00160 0.00620 0.03043 0.03664 2.17051 D1 0.13193 -0.00054 -0.00583 0.01434 0.00836 0.14029 D2 -2.34444 0.00948 -0.00093 0.07422 0.07301 -2.27143 D3 2.18377 0.00026 0.00018 0.01263 0.01320 2.19697 D4 -0.91340 0.00888 0.00647 0.07109 0.07799 -0.83541 D5 -1.61795 -0.00301 -0.00362 -0.04690 -0.04976 -1.66772 D6 1.56807 0.00561 0.00267 0.01157 0.01502 1.58309 D7 -0.60054 -0.00598 0.00767 -0.05983 -0.05192 -0.65245 D8 2.58548 0.00264 0.01396 -0.00136 0.01287 2.59835 D9 -2.26708 0.00312 -0.00003 -0.02687 -0.02633 -2.29342 D10 0.35120 -0.00067 -0.00439 -0.00583 -0.00974 0.34146 D11 0.56570 0.00732 -0.00758 0.04252 0.03493 0.60062 D12 -3.09920 0.00353 -0.01194 0.06356 0.05152 -3.04768 D13 -0.01968 0.00048 -0.00141 -0.03175 -0.03333 -0.05301 D14 -2.94402 -0.00134 0.00113 -0.00870 -0.00712 -2.95114 D15 3.06021 -0.00042 0.00167 -0.04344 -0.04209 3.01813 D16 0.13587 -0.00224 0.00421 -0.02040 -0.01588 0.11999 D17 -0.36596 -0.00911 0.00449 -0.00744 -0.00257 -0.36852 D18 0.61950 0.00208 0.00208 -0.01406 -0.01287 0.60662 D19 -2.98121 -0.00178 0.00909 -0.02196 -0.01277 -2.99398 D20 2.83575 -0.00819 0.00157 0.00375 0.00584 2.84159 D21 -2.46198 0.00300 -0.00083 -0.00288 -0.00447 -2.46645 D22 0.22050 -0.00085 0.00618 -0.01078 -0.00437 0.21613 D23 2.35372 -0.00309 0.00966 -0.05637 -0.04663 2.30709 D24 -0.32404 -0.00062 0.00572 -0.04211 -0.03652 -0.36056 D25 0.45724 0.00168 -0.00416 0.06746 0.06382 0.52107 D26 -2.90630 0.00510 -0.00592 0.04650 0.04078 -2.86552 D27 -2.73534 -0.00745 -0.01093 0.00043 -0.00966 -2.74500 D28 0.18431 -0.00403 -0.01270 -0.02053 -0.03270 0.15160 Item Value Threshold Converged? Maximum Force 0.034079 0.000450 NO RMS Force 0.009421 0.000300 NO Maximum Displacement 0.242234 0.001800 NO RMS Displacement 0.046199 0.001200 NO Predicted change in Energy=-6.414637D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Apr 3 10:32:16 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 0.535160 1.626330 -1.615112 2 6 0 0.285409 0.966062 -0.797346 3 6 0 -0.070350 -1.445410 -0.155645 4 6 0 0.622184 0.768215 0.516635 5 6 0 -0.838435 0.675102 0.058636 6 6 0 -1.235304 -0.762673 0.077155 7 6 0 0.953196 -0.405599 -0.377172 8 1 0 1.224332 1.353299 1.184171 9 1 0 -1.341640 1.518682 0.511426 10 1 0 -2.155973 -1.174051 0.437050 11 1 0 1.944966 -0.650227 -0.716293 12 1 0 0.101454 -2.519729 -0.118505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.080311 0.000000 3 C 3.454312 2.520623 0.000000 4 C 2.299627 1.370806 2.414891 0.000000 5 C 2.364959 1.442355 2.265489 1.533571 0.000000 6 C 3.421351 2.462893 1.370198 2.446839 1.491658 7 C 2.415779 1.582384 1.475780 1.512052 2.137237 8 H 2.895771 2.226644 3.362154 1.072618 2.445769 9 H 2.838333 2.159991 3.293479 2.102340 1.081601 10 H 4.392687 3.473350 2.185119 3.390706 2.301841 11 H 2.824561 2.317993 2.237887 2.298226 3.178731 12 H 4.429192 3.556037 1.088604 3.388973 3.334923 6 7 8 9 10 6 C 0.000000 7 C 2.263503 0.000000 8 H 3.428211 2.367495 0.000000 9 H 2.324753 3.123898 2.657847 0.000000 10 H 1.070695 3.304604 4.286275 2.814157 0.000000 11 H 3.279682 1.076315 2.853979 4.124711 4.292119 12 H 2.216405 2.293887 4.237708 4.334524 2.686162 11 12 11 H 0.000000 12 H 2.692754 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): 7.6122875 5.3590305 3.8996360 Leave Link 202 at Fri Apr 3 10:32:17 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 216.0319344062 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 Fri Apr 3 10:32:18 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.442D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri Apr 3 10:32:20 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 3 10:32:21 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= -231.004728810337 Leave Link 401 at Fri Apr 3 10:32:23 2009, MaxMem= 157286400 cpu: 0.4 (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 Fri Apr 3 10:32:25 2009, MaxMem= 157286400 cpu: 1.5 (Enter /apps/gaussian/g03_e01/g03/l510.exe) Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-07 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 -0.000807 CU -0.002166 UV -0.002578 TOTAL -230.613167 WARNING! : large rotation I J = 23 21 Step scaled by 0.5914424496343179 ITN= 1 MaxIt= 64 E= -230.6076165538 DE=-2.31D+02 Acc= 1.00D-07 Lan= 0 ITN= 2 MaxIt= 64 E= -230.6121009509 DE=-4.48D-03 Acc= 1.00D-07 Lan= 0 ITN= 3 MaxIt= 64 E= -230.6147236526 DE=-2.62D-03 Acc= 1.00D-07 Lan= 0 ITN= 4 MaxIt= 64 E= -230.6153076532 DE=-5.84D-04 Acc= 1.00D-07 Lan= 0 WARNING! : large rotation I J = 24 22 Step scaled by 0.3284405726209680 ITN= 5 MaxIt= 64 E= -230.6154846697 DE=-1.77D-04 Acc= 1.00D-07 Lan= 0 ITN= 6 MaxIt= 64 E= -230.6155042354 DE=-1.96D-05 Acc= 1.00D-07 Lan= 0 ITN= 7 MaxIt= 64 E= -230.6155445778 DE=-4.03D-05 Acc= 1.00D-07 Lan= 0 ITN= 8 MaxIt= 64 E= -230.6155613123 DE=-1.67D-05 Acc= 1.00D-07 Lan= 0 ITN= 9 MaxIt= 64 E= -230.6155691547 DE=-7.84D-06 Acc= 1.00D-07 Lan= 0 ITN= 10 MaxIt= 64 E= -230.6155730824 DE=-3.93D-06 Acc= 1.00D-07 Lan= 0 ITN= 11 MaxIt= 64 E= -230.6155751332 DE=-2.05D-06 Acc= 1.00D-07 Lan= 0 ITN= 12 MaxIt= 64 E= -230.6155762339 DE=-1.10D-06 Acc= 1.00D-07 Lan= 0 ITN= 13 MaxIt= 64 E= -230.6155768359 DE=-6.02D-07 Acc= 1.00D-07 Lan= 0 ITN= 14 MaxIt= 64 E= -230.6155771695 DE=-3.34D-07 Acc= 1.00D-07 Lan= 0 ITN= 15 MaxIt= 64 E= -230.6155773562 DE=-1.87D-07 Acc= 1.00D-07 Lan= 0 ITN= 16 MaxIt= 64 E= -230.6155774615 DE=-1.05D-07 Acc= 1.00D-07 Lan= 0 ITN= 17 MaxIt= 64 E= -230.6155775212 DE=-5.97D-08 Acc= 1.00D-07 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.6155775552 ( 110) 0.9606623 ( 135)-0.2198741 ( 67)-0.0845700 ( 69)-0.0701633 ( 70)-0.0505019 ( 112)-0.0461418 ( 32)-0.0434522 ( 68) 0.0382857 ( 146)-0.0322294 ( 11)-0.0286690 ( 33)-0.0255049 ( 111)-0.0242460 ( 105) 0.0223294 ( 98) 0.0202831 ( 126)-0.0194831 ( 155) 0.0179472 ( 129) 0.0176484 ( 101) 0.0169158 ( 93) 0.0168091 ( 116)-0.0159548 ( 56) 0.0158025 ( 170) 0.0142351 ( 107)-0.0134718 ( 113) 0.0133996 ( 149)-0.0129873 ( 23) 0.0127919 ( 31) 0.0120113 ( 103) 0.0119779 ( 6) 0.0109842 ( 139) 0.0109374 ( 57) 0.0105441 ( 61) 0.0102942 ( 100)-0.0094941 ( 123) 0.0091456 ( 157) 0.0086209 ( 54)-0.0081863 ( 162) 0.0076935 ( 3)-0.0074023 ( 96) 0.0070095 ( 29) 0.0067889 ( 24) 0.0059238 ( 62) 0.0059117 ( 136) 0.0057133 ( 175)-0.0049537 ( 154)-0.0049379 ( 143)-0.0048401 ( 161) 0.0048010 ( 40)-0.0040050 ( 84) 0.0038750 ( 147)-0.0037393 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.189709D+01 2 -0.409253D-05 0.102463D+00 3 0.562285D-05 0.397240D-05 0.247078D-01 4 0.337696D-05 0.659046D-05 0.279199D-05 0.197473D+01 5 0.383995D-05 0.240734D-05 -0.578347D-05 -0.127057D-05 0.302746D-01 6 -0.146198D-05 -0.833184D-05 0.141191D-05 -0.577464D-05 -0.146352D-05 6 6 0.197074D+01 MCSCF converged. Leave Link 510 at Fri Apr 3 10:32:58 2009, MaxMem= 157286400 cpu: 31.1 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Apr 3 10:32:59 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) TWLDRV: FMTGEN WAS CALLED 490588 TIMES. Leave Link 702 at Fri Apr 3 10:33:03 2009, MaxMem= 157286400 cpu: 2.8 (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= 947696 KCalc= 0 KAssym= 583888 Leave Link 703 at Fri Apr 3 10:33:13 2009, MaxMem= 157286400 cpu: 8.4 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 2.09815770D-01 2.52536825D-01 7.02718278D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.004713907 0.001470927 0.007093500 2 6 0.015478104 -0.014801770 -0.080083141 3 6 -0.036477619 -0.003493033 -0.001375895 4 6 0.049387544 -0.008763454 0.034614227 5 6 -0.024244653 0.023482650 0.045291975 6 6 0.017878154 -0.024694239 0.000798772 7 6 0.011887139 0.015084326 0.000430993 8 1 -0.005807087 0.000169252 0.006998206 9 1 -0.019808364 -0.008264416 -0.012413644 10 1 -0.003233893 0.002511557 -0.002424666 11 1 0.001928128 0.005028630 0.004241322 12 1 -0.002273548 0.012269571 -0.003171648 ------------------------------------------------------------------- Cartesian Forces: Max 0.080083141 RMS 0.022002566 Leave Link 716 at Fri Apr 3 10:33:14 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.048099016 RMS 0.012218221 Search for a local minimum. Step number 19 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 19 Trust test= 4.28D-01 RLast= 2.42D-01 DXMaxT set to 2.42D-01 Eigenvalues --- 0.00027 0.00135 0.01392 0.01511 0.02064 Eigenvalues --- 0.02196 0.02404 0.03301 0.03962 0.08707 Eigenvalues --- 0.10869 0.12197 0.14855 0.15883 0.16514 Eigenvalues --- 0.18832 0.19765 0.21056 0.22964 0.27113 Eigenvalues --- 0.30304 0.34195 0.34786 0.35390 0.35720 Eigenvalues --- 0.36245 0.36528 0.37182 0.45335 1.25619 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.21119664D-02. Quartic linear search produced a step of -0.22470. Maximum step size ( 0.242) exceeded in Quadratic search. -- Step size scaled by 0.420 Iteration 1 RMS(Cart)= 0.02664180 RMS(Int)= 0.00073468 Iteration 2 RMS(Cart)= 0.00059250 RMS(Int)= 0.00047121 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00047121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04149 -0.00556 0.00022 0.00171 0.00193 2.04342 R2 2.59045 0.04390 0.00212 -0.00518 -0.00295 2.58750 R3 2.72566 0.04810 0.00136 0.02140 0.02294 2.74860 R4 2.99027 -0.00135 0.00411 0.01086 0.01475 3.00502 R5 2.58930 -0.02021 0.00613 -0.00421 0.00177 2.59107 R6 2.78882 0.02310 -0.00283 0.00892 0.00579 2.79461 R7 2.05716 -0.01258 0.00047 0.00553 0.00600 2.06317 R8 2.85736 -0.00525 -0.00293 0.01639 0.01360 2.87096 R9 2.02695 0.00119 0.00009 0.00421 0.00430 2.03126 R10 2.81882 0.00426 -0.00900 0.00699 -0.00177 2.81706 R11 2.04393 -0.00243 -0.00009 0.00923 0.00914 2.05307 R12 2.02332 0.00100 0.00014 0.00033 0.00046 2.02378 R13 2.03394 -0.00070 -0.00024 -0.00084 -0.00108 2.03286 A1 2.42952 -0.00996 -0.00680 -0.02846 -0.03515 2.39437 A2 2.42289 -0.01145 -0.00667 0.00859 0.00178 2.42467 A3 2.25652 0.00676 -0.00324 0.01671 0.01368 2.27019 A4 1.15212 0.02290 0.02380 -0.00906 0.01501 1.16713 A5 1.56717 0.00451 0.00552 -0.01498 -0.00929 1.55788 A6 1.83807 0.01603 0.00171 0.00922 0.01045 1.84851 A7 2.23969 -0.00774 -0.00103 -0.00311 -0.00409 2.23560 A8 2.20310 -0.00813 -0.00056 -0.00436 -0.00485 2.19825 A9 2.28595 0.01936 -0.00001 0.01231 0.01251 2.29846 A10 2.30290 0.00747 -0.00796 0.01179 0.00355 2.30646 A11 1.99228 -0.01458 0.00169 -0.01238 -0.01202 1.98026 A12 2.04161 0.02051 -0.00159 0.00394 0.00008 2.04169 A13 2.24309 -0.00688 0.00107 -0.00570 -0.00688 2.23621 A14 1.82550 0.00388 0.00294 -0.01379 -0.01085 1.81466 A15 2.21023 0.00277 -0.00309 0.00650 0.00332 2.21355 A16 2.21841 -0.00517 0.00143 -0.00035 0.00085 2.21926 A17 1.93684 -0.01506 -0.00316 -0.00775 -0.01101 1.92583 A18 2.09696 0.00349 0.00290 0.01115 0.01408 2.11103 A19 1.88221 0.00702 0.01061 0.01300 0.02354 1.90575 A20 2.12497 0.00636 -0.00144 -0.00217 -0.00353 2.12144 A21 2.17051 -0.01584 -0.00823 -0.01003 -0.01819 2.15233 D1 0.14029 0.00417 -0.00188 -0.01313 -0.01482 0.12547 D2 -2.27143 0.00095 -0.01640 0.00175 -0.01461 -2.28604 D3 2.19697 -0.00263 -0.00297 -0.01631 -0.01931 2.17765 D4 -0.83541 0.00617 -0.01752 0.10794 0.09030 -0.74511 D5 -1.66772 0.00191 0.01118 -0.06876 -0.05745 -1.72516 D6 1.58309 0.01071 -0.00337 0.05550 0.05217 1.63525 D7 -0.65245 -0.00468 0.01167 -0.05778 -0.04615 -0.69861 D8 2.59835 0.00412 -0.00289 0.06648 0.06346 2.66181 D9 -2.29342 0.00671 0.00592 -0.01339 -0.00759 -2.30101 D10 0.34146 -0.00151 0.00219 -0.01225 -0.01023 0.33123 D11 0.60062 0.00373 -0.00785 0.02048 0.01285 0.61347 D12 -3.04768 -0.00450 -0.01158 0.02161 0.01020 -3.03747 D13 -0.05301 0.00108 0.00749 -0.05088 -0.04375 -0.09676 D14 -2.95114 -0.00419 0.00160 -0.01891 -0.01754 -2.96868 D15 3.01813 0.00328 0.00946 -0.02448 -0.01528 3.00284 D16 0.11999 -0.00200 0.00357 0.00749 0.01092 0.13092 D17 -0.36852 -0.00863 0.00058 0.01807 0.01862 -0.34990 D18 0.60662 0.01037 0.00289 0.01325 0.01599 0.62261 D19 -2.99398 0.00086 0.00287 0.01248 0.01538 -2.97860 D20 2.84159 -0.01076 -0.00131 -0.00765 -0.00907 2.83251 D21 -2.46645 0.00824 0.00100 -0.01247 -0.01171 -2.47816 D22 0.21613 -0.00127 0.00098 -0.01324 -0.01232 0.20382 D23 2.30709 0.00140 0.01048 0.00125 0.01190 2.31900 D24 -0.36056 0.00369 0.00821 -0.00078 0.00742 -0.35314 D25 0.52107 -0.00302 -0.01434 0.07657 0.06197 0.58303 D26 -2.86552 0.00379 -0.00916 0.04566 0.03610 -2.82942 D27 -2.74500 -0.01107 0.00217 -0.06441 -0.06203 -2.80703 D28 0.15160 -0.00427 0.00735 -0.09531 -0.08790 0.06371 Item Value Threshold Converged? Maximum Force 0.048099 0.000450 NO RMS Force 0.012218 0.000300 NO Maximum Displacement 0.103435 0.001800 NO RMS Displacement 0.026594 0.001200 NO Predicted change in Energy=-4.338212D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Apr 3 10:33:16 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 0.517884 1.637256 -1.603590 2 6 0 0.279704 0.964262 -0.791414 3 6 0 -0.074099 -1.446053 -0.146536 4 6 0 0.658674 0.790146 0.512771 5 6 0 -0.835726 0.663957 0.092433 6 6 0 -1.247597 -0.768429 0.062625 7 6 0 0.958000 -0.410488 -0.368705 8 1 0 1.279068 1.380939 1.161983 9 1 0 -1.378344 1.509441 0.506037 10 1 0 -2.176017 -1.181654 0.400550 11 1 0 1.947885 -0.665206 -0.704070 12 1 0 0.095568 -2.524167 -0.117082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.081333 0.000000 3 C 3.461249 2.520052 0.000000 4 C 2.283944 1.369246 2.443814 0.000000 5 C 2.378248 1.454494 2.255952 1.557510 0.000000 6 C 3.417677 2.462569 1.371137 2.503129 1.490724 7 C 2.431440 1.590191 1.478845 1.519249 2.141152 8 H 2.879842 2.233407 3.396346 1.074896 2.475954 9 H 2.839462 2.174792 3.295732 2.160295 1.086437 10 H 4.384054 3.472218 2.187983 3.454861 2.301651 11 H 2.855761 2.333586 2.238077 2.293647 3.185841 12 H 4.439088 3.557776 1.091781 3.420303 3.327963 6 7 8 9 10 6 C 0.000000 7 C 2.275703 0.000000 8 H 3.494625 2.378088 0.000000 9 H 2.324307 3.147984 2.740185 0.000000 10 H 1.070940 3.317908 4.368555 2.808808 0.000000 11 H 3.287793 1.075744 2.848891 4.154185 4.300404 12 H 2.217882 2.296680 4.276276 4.339434 2.688938 11 12 11 H 0.000000 12 H 2.689121 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): 7.5878648 5.2929845 3.8512594 Leave Link 202 at Fri Apr 3 10:33:18 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 215.1043617687 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 Fri Apr 3 10:33:19 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.464D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri Apr 3 10:33:20 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 3 10:33:21 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= -231.002477461515 Leave Link 401 at Fri Apr 3 10:33:23 2009, MaxMem= 157286400 cpu: 0.4 (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 Fri Apr 3 10:33:26 2009, MaxMem= 157286400 cpu: 1.4 (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-07 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 -0.000273 CU -0.000605 UV -0.000434 TOTAL -230.618670 ITN= 1 MaxIt= 64 E= -230.6173582787 DE=-2.31D+02 Acc= 1.00D-07 Lan= 0 ITN= 2 MaxIt= 64 E= -230.6189213306 DE=-1.56D-03 Acc= 1.00D-07 Lan= 0 ITN= 3 MaxIt= 64 E= -230.6191114212 DE=-1.90D-04 Acc= 1.00D-07 Lan= 0 ITN= 4 MaxIt= 64 E= -230.6191639998 DE=-5.26D-05 Acc= 1.00D-07 Lan= 0 ITN= 5 MaxIt= 64 E= -230.6191790253 DE=-1.50D-05 Acc= 1.00D-07 Lan= 0 ITN= 6 MaxIt= 64 E= -230.6191834700 DE=-4.44D-06 Acc= 1.00D-07 Lan= 0 ITN= 7 MaxIt= 64 E= -230.6191851139 DE=-1.64D-06 Acc= 1.00D-07 Lan= 0 ITN= 8 MaxIt= 64 E= -230.6191857834 DE=-6.70D-07 Acc= 1.00D-07 Lan= 0 ITN= 9 MaxIt= 64 E= -230.6191860686 DE=-2.85D-07 Acc= 1.00D-07 Lan= 0 ITN= 10 MaxIt= 64 E= -230.6191861939 DE=-1.25D-07 Acc= 1.00D-07 Lan= 0 ITN= 11 MaxIt= 64 E= -230.6191862503 DE=-5.64D-08 Acc= 1.00D-07 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.6191862762 ( 110) 0.9600393 ( 135)-0.2189490 ( 70)-0.0757075 ( 67)-0.0737484 ( 69)-0.0599428 ( 68) 0.0522476 ( 146)-0.0453348 ( 11)-0.0420219 ( 112)-0.0334962 ( 32)-0.0320324 ( 105) 0.0236093 ( 129) 0.0220738 ( 33)-0.0216306 ( 111)-0.0209120 ( 93) 0.0192079 ( 170) 0.0186308 ( 126)-0.0184928 ( 103) 0.0179218 ( 98) 0.0177052 ( 116)-0.0176618 ( 57) 0.0152370 ( 101) 0.0145462 ( 56) 0.0144211 ( 149)-0.0143800 ( 6) 0.0141013 ( 113) 0.0139378 ( 107)-0.0130685 ( 100)-0.0127922 ( 31) 0.0126382 ( 155) 0.0118665 ( 123) 0.0115104 ( 162) 0.0107932 ( 29) 0.0099160 ( 3)-0.0081425 ( 139) 0.0079328 ( 23) 0.0078982 ( 61) 0.0075510 ( 55)-0.0063065 ( 157) 0.0059198 ( 96) 0.0057444 ( 24) 0.0054776 ( 175)-0.0054238 ( 54)-0.0051938 ( 62) 0.0050400 ( 136) 0.0049260 ( 161) 0.0045380 ( 84) 0.0043586 ( 163)-0.0043307 ( 40)-0.0037490 ( 36) 0.0037130 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.189744D+01 2 0.102112D-04 0.102093D+00 3 -0.130472D-05 0.133051D-07 0.264533D-01 4 0.732087D-06 0.772433D-05 -0.342963D-05 0.197298D+01 5 -0.104959D-04 0.255674D-06 0.400335D-07 -0.923785D-05 0.314797D-01 6 -0.318973D-05 0.322350D-05 -0.450455D-05 0.309947D-06 0.633406D-05 6 6 0.196956D+01 MCSCF converged. Leave Link 510 at Fri Apr 3 10:33:49 2009, MaxMem= 157286400 cpu: 21.4 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Apr 3 10:33:51 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) TWLDRV: FMTGEN WAS CALLED 486087 TIMES. Leave Link 702 at Fri Apr 3 10:33:55 2009, MaxMem= 157286400 cpu: 2.9 (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= 943711 KCalc= 0 KAssym= 584723 Leave Link 703 at Fri Apr 3 10:34:05 2009, MaxMem= 157286400 cpu: 8.2 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 2.00902342D-01 2.53245514D-01 5.26382632D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.005579771 -0.000736157 0.005939882 2 6 0.011897835 -0.014398972 -0.074711372 3 6 -0.034022736 -0.005217946 -0.002673450 4 6 0.033477938 -0.018487786 0.036783956 5 6 -0.018481398 0.033031817 0.034106912 6 6 0.025491418 -0.021764776 0.007038658 7 6 0.010172886 0.017786376 0.001651115 8 1 -0.006607241 -0.000852801 0.005922469 9 1 -0.013250627 -0.011254793 -0.011102188 10 1 -0.002534833 0.002584406 -0.001650506 11 1 0.001694813 0.005048713 0.002295224 12 1 -0.002258284 0.014261919 -0.003600700 ------------------------------------------------------------------- Cartesian Forces: Max 0.074711372 RMS 0.020393799 Leave Link 716 at Fri Apr 3 10:34:06 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.045157152 RMS 0.010006719 Search for a local minimum. Step number 20 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 20 Trust test= 8.32D-01 RLast= 2.17D-01 DXMaxT set to 3.42D-01 Eigenvalues --- 0.00171 0.00285 0.01131 0.01524 0.02098 Eigenvalues --- 0.02463 0.02914 0.03240 0.03871 0.09425 Eigenvalues --- 0.12068 0.13897 0.15613 0.15941 0.18011 Eigenvalues --- 0.19276 0.19793 0.21072 0.26347 0.28530 Eigenvalues --- 0.30871 0.34756 0.35389 0.35730 0.36342 Eigenvalues --- 0.36528 0.36948 0.43143 0.50455 0.66184 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.76917251D-02. Quartic linear search produced a step of 0.52733. Maximum step size ( 0.342) exceeded in Quadratic search. -- Step size scaled by 0.495 Iteration 1 RMS(Cart)= 0.04211094 RMS(Int)= 0.00273871 Iteration 2 RMS(Cart)= 0.00265032 RMS(Int)= 0.00139578 Iteration 3 RMS(Cart)= 0.00000438 RMS(Int)= 0.00139578 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00139578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04342 -0.00615 0.00102 -0.01886 -0.01784 2.02558 R2 2.58750 0.04516 -0.00155 0.06512 0.06469 2.65219 R3 2.74860 0.03062 0.01210 0.06870 0.08081 2.82941 R4 3.00502 -0.00779 0.00778 -0.01292 -0.00725 2.99777 R5 2.59107 -0.02098 0.00094 -0.01732 -0.01648 2.57459 R6 2.79461 0.01662 0.00305 0.02150 0.02422 2.81883 R7 2.06317 -0.01453 0.00317 -0.05771 -0.05455 2.00862 R8 2.87096 -0.00541 0.00717 -0.00494 0.00347 2.87443 R9 2.03126 -0.00071 0.00227 -0.00759 -0.00532 2.02594 R10 2.81706 0.00333 -0.00093 0.00497 0.00438 2.82144 R11 2.05307 -0.00637 0.00482 -0.03798 -0.03316 2.01991 R12 2.02378 0.00068 0.00024 0.00135 0.00160 2.02538 R13 2.03286 -0.00035 -0.00057 0.00511 0.00454 2.03740 A1 2.39437 0.00233 -0.01854 0.01871 -0.00134 2.39303 A2 2.42467 -0.00733 0.00094 -0.01327 -0.01400 2.41066 A3 2.27019 0.00278 0.00721 0.02720 0.03487 2.30506 A4 1.16713 0.00552 0.00791 -0.05861 -0.05099 1.11614 A5 1.55788 0.00506 -0.00490 0.00209 -0.00489 1.55299 A6 1.84851 0.00995 0.00551 0.00489 0.00892 1.85743 A7 2.23560 -0.00437 -0.00216 0.00251 0.00090 2.23650 A8 2.19825 -0.00557 -0.00256 -0.00846 -0.01035 2.18790 A9 2.29846 0.01333 0.00660 0.06171 0.06588 2.36435 A10 2.30646 0.00431 0.00187 0.06395 0.06305 2.36951 A11 1.98026 -0.01369 -0.00634 -0.06019 -0.06915 1.91111 A12 2.04169 0.01777 0.00004 0.07591 0.07176 2.11345 A13 2.23621 -0.00509 -0.00363 -0.02522 -0.03075 2.20545 A14 1.81466 0.00540 -0.00572 0.01407 0.00719 1.82184 A15 2.21355 0.00165 0.00175 0.03071 0.03294 2.24649 A16 2.21926 -0.00535 0.00045 -0.03545 -0.03495 2.18431 A17 1.92583 -0.01145 -0.00580 -0.03213 -0.03986 1.88597 A18 2.11103 -0.00085 0.00742 -0.00432 0.00453 2.11556 A19 1.90575 -0.00440 0.01241 -0.01721 -0.00431 1.90144 A20 2.12144 0.00755 -0.00186 0.03492 0.03351 2.15495 A21 2.15233 -0.00614 -0.00959 -0.02112 -0.03124 2.12109 D1 0.12547 0.00152 -0.00782 0.04839 0.04147 0.16694 D2 -2.28604 0.00545 -0.00770 0.12562 0.11866 -2.16738 D3 2.17765 0.00080 -0.01018 0.00555 -0.00689 2.17077 D4 -0.74511 0.00597 0.04762 0.05041 0.09812 -0.64699 D5 -1.72516 0.00702 -0.03029 -0.04291 -0.07354 -1.79871 D6 1.63525 0.01220 0.02751 0.00195 0.03147 1.66672 D7 -0.69861 -0.00284 -0.02434 -0.06896 -0.09318 -0.79178 D8 2.66181 0.00233 0.03346 -0.02410 0.01183 2.67364 D9 -2.30101 0.00553 -0.00400 0.02586 0.02116 -2.27985 D10 0.33123 -0.00131 -0.00540 0.03299 0.02680 0.35803 D11 0.61347 0.00615 0.00677 0.08041 0.08742 0.70089 D12 -3.03747 -0.00069 0.00538 0.08754 0.09306 -2.94441 D13 -0.09676 0.00364 -0.02307 0.00162 -0.02231 -0.11907 D14 -2.96868 -0.00181 -0.00925 -0.02594 -0.03565 -3.00434 D15 3.00284 0.00373 -0.00806 -0.02542 -0.03447 2.96837 D16 0.13092 -0.00172 0.00576 -0.05298 -0.04781 0.08311 D17 -0.34990 -0.01031 0.00982 -0.06031 -0.05099 -0.40090 D18 0.62261 0.00776 0.00843 -0.03932 -0.03175 0.59086 D19 -2.97860 -0.00051 0.00811 -0.05396 -0.04620 -3.02480 D20 2.83251 -0.01042 -0.00478 -0.03435 -0.03960 2.79291 D21 -2.47816 0.00764 -0.00617 -0.01336 -0.02036 -2.49852 D22 0.20382 -0.00063 -0.00650 -0.02800 -0.03481 0.16901 D23 2.31900 -0.00166 0.00628 -0.05340 -0.04728 2.27172 D24 -0.35314 0.00242 0.00392 -0.05632 -0.05359 -0.40673 D25 0.58303 -0.00525 0.03268 0.03854 0.06953 0.65257 D26 -2.82942 0.00170 0.01904 0.08007 0.09602 -2.73340 D27 -2.80703 -0.00784 -0.03271 0.00219 -0.02720 -2.83422 D28 0.06371 -0.00089 -0.04635 0.04372 -0.00071 0.06300 Item Value Threshold Converged? Maximum Force 0.045157 0.000450 NO RMS Force 0.010007 0.000300 NO Maximum Displacement 0.117995 0.001800 NO RMS Displacement 0.042958 0.001200 NO Predicted change in Energy=-1.232633D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Apr 3 10:34:08 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 0.479324 1.592711 -1.657168 2 6 0 0.281617 0.926725 -0.840882 3 6 0 -0.079285 -1.442381 -0.158491 4 6 0 0.680823 0.794383 0.498102 5 6 0 -0.812066 0.670536 0.149069 6 6 0 -1.236340 -0.758440 0.064274 7 6 0 0.982612 -0.416661 -0.371374 8 1 0 1.230528 1.395976 1.194715 9 1 0 -1.376652 1.475439 0.568477 10 1 0 -2.191135 -1.137810 0.369508 11 1 0 1.989222 -0.656847 -0.673770 12 1 0 0.076352 -2.493631 -0.137457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.071890 0.000000 3 C 3.430723 2.491701 0.000000 4 C 2.307188 1.403481 2.451936 0.000000 5 C 2.404285 1.497257 2.257427 1.538141 0.000000 6 C 3.381535 2.441983 1.362415 2.504991 1.493041 7 C 2.438061 1.586354 1.491660 1.521083 2.161881 8 H 2.955714 2.294402 3.406325 1.072082 2.406622 9 H 2.900327 2.244379 3.274953 2.168408 1.068892 10 H 4.323716 3.441200 2.198057 3.463820 2.284850 11 H 2.882252 2.334854 2.271849 2.278434 3.207214 12 H 4.378367 3.497967 1.062916 3.402992 3.298990 6 7 8 9 10 6 C 0.000000 7 C 2.286996 0.000000 8 H 3.464801 2.408267 0.000000 9 H 2.294368 3.166937 2.682513 0.000000 10 H 1.071786 3.337909 4.336913 2.744457 0.000000 11 H 3.310480 1.078144 2.877662 4.173599 4.335336 12 H 2.185118 2.278120 4.270345 4.285216 2.690123 11 12 11 H 0.000000 12 H 2.705638 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): 7.4450145 5.3099718 3.8740683 Leave Link 202 at Fri Apr 3 10:34:09 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 214.6354994385 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 Fri Apr 3 10:34:11 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.409D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri Apr 3 10:34:12 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 3 10:34:13 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= -231.005499689481 Leave Link 401 at Fri Apr 3 10:34:15 2009, MaxMem= 157286400 cpu: 0.5 (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 Fri Apr 3 10:34:18 2009, MaxMem= 157286400 cpu: 1.4 (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-07 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 -0.000691 CU -0.002023 UV -0.001112 TOTAL -230.625261 ITN= 1 MaxIt= 64 E= -230.6214353571 DE=-2.31D+02 Acc= 1.00D-07 Lan= 0 ITN= 2 MaxIt= 64 E= -230.6255500863 DE=-4.11D-03 Acc= 1.00D-07 Lan= 0 ITN= 3 MaxIt= 64 E= -230.6265691554 DE=-1.02D-03 Acc= 1.00D-07 Lan= 0 ITN= 4 MaxIt= 64 E= -230.6267908615 DE=-2.22D-04 Acc= 1.00D-07 Lan= 0 ITN= 5 MaxIt= 64 E= -230.6268346937 DE=-4.38D-05 Acc= 1.00D-07 Lan= 0 ITN= 6 MaxIt= 64 E= -230.6268483090 DE=-1.36D-05 Acc= 1.00D-07 Lan= 0 ITN= 7 MaxIt= 64 E= -230.6268533903 DE=-5.08D-06 Acc= 1.00D-07 Lan= 0 ITN= 8 MaxIt= 64 E= -230.6268554610 DE=-2.07D-06 Acc= 1.00D-07 Lan= 0 ITN= 9 MaxIt= 64 E= -230.6268563526 DE=-8.92D-07 Acc= 1.00D-07 Lan= 0 ITN= 10 MaxIt= 64 E= -230.6268567517 DE=-3.99D-07 Acc= 1.00D-07 Lan= 0 ITN= 11 MaxIt= 64 E= -230.6268569359 DE=-1.84D-07 Acc= 1.00D-07 Lan= 0 ITN= 12 MaxIt= 64 E= -230.6268570231 DE=-8.72D-08 Acc= 1.00D-07 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.6268570653 ( 110) 0.9612820 ( 135)-0.2183106 ( 67)-0.0946461 ( 69)-0.0808311 ( 112)-0.0460979 ( 32)-0.0421431 ( 70)-0.0321579 ( 68) 0.0268821 ( 33)-0.0255786 ( 111)-0.0234606 ( 155) 0.0232264 ( 98) 0.0225249 ( 146)-0.0213299 ( 105) 0.0212204 ( 101) 0.0191262 ( 126)-0.0190662 ( 11)-0.0185095 ( 23) 0.0151214 ( 107)-0.0146688 ( 93) 0.0145268 ( 116)-0.0144017 ( 56) 0.0142049 ( 129) 0.0140061 ( 31) 0.0119707 ( 54)-0.0112669 ( 113) 0.0109090 ( 149)-0.0107632 ( 139) 0.0107552 ( 170) 0.0103657 ( 61) 0.0099269 ( 6) 0.0083137 ( 157) 0.0078515 ( 103) 0.0075373 ( 57) 0.0069643 ( 123) 0.0069432 ( 100)-0.0067495 ( 3)-0.0064195 ( 62) 0.0058112 ( 136) 0.0055217 ( 169)-0.0054384 ( 143)-0.0054195 ( 96) 0.0051577 ( 162) 0.0050388 ( 161) 0.0049056 ( 175)-0.0048799 ( 24) 0.0047494 ( 154)-0.0043457 ( 29) 0.0043322 ( 137) 0.0035275 ( 40)-0.0035093 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.189882D+01 2 -0.165871D-04 0.100646D+00 3 0.158497D-04 0.371919D-05 0.241360D-01 4 0.419666D-05 0.101255D-04 0.915342D-05 0.197551D+01 5 0.917483D-05 0.934915D-07 -0.587789D-05 0.105896D-04 0.301873D-01 6 -0.229278D-05 -0.154517D-04 0.325023D-05 -0.573840D-05 -0.406172D-05 6 6 0.197069D+01 MCSCF converged. Leave Link 510 at Fri Apr 3 10:34:44 2009, MaxMem= 157286400 cpu: 24.5 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Apr 3 10:34:45 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l702.exe) TWLDRV: FMTGEN WAS CALLED 484698 TIMES. Leave Link 702 at Fri Apr 3 10:34:49 2009, MaxMem= 157286400 cpu: 2.9 (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= 942150 KCalc= 0 KAssym= 584184 Leave Link 703 at Fri Apr 3 10:34:59 2009, MaxMem= 157286400 cpu: 8.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 1.86788374D-01 2.42152038D-01 8.96029320D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001910636 0.003074648 0.001487139 2 6 0.004962736 -0.007175285 -0.021521498 3 6 -0.023738946 0.008022825 -0.001057638 4 6 0.015795755 -0.017589340 0.016045956 5 6 0.002302053 0.013153580 0.000823470 6 6 0.019482150 -0.014763538 0.014549575 7 6 -0.001515762 0.020020452 0.003338220 8 1 0.001097385 -0.000400752 0.001051456 9 1 -0.014276046 0.002360221 -0.009225029 10 1 -0.000287511 -0.001309205 -0.001504572 11 1 -0.002282997 0.002245939 0.000036188 12 1 0.000371820 -0.007639546 -0.004023268 ------------------------------------------------------------------- Cartesian Forces: Max 0.023738946 RMS 0.010258334 Leave Link 716 at Fri Apr 3 10:35:00 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021250625 RMS 0.005696448 Search for a local minimum. Step number 21 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 21 Trust test= 6.22D-01 RLast= 3.71D-01 DXMaxT set to 3.42D-01 Eigenvalues --- 0.00168 0.00422 0.01290 0.01595 0.02243 Eigenvalues --- 0.02351 0.02946 0.04042 0.07772 0.09382 Eigenvalues --- 0.11901 0.13945 0.15227 0.15912 0.17662 Eigenvalues --- 0.19590 0.20260 0.23295 0.26216 0.29069 Eigenvalues --- 0.31298 0.34251 0.35181 0.35395 0.35959 Eigenvalues --- 0.36359 0.36531 0.37286 0.45076 0.50435 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.31160409D-02. Quartic linear search produced a step of 0.06066. Maximum step size ( 0.342) exceeded in Quadratic search. -- Step size scaled by 0.556 Iteration 1 RMS(Cart)= 0.03444613 RMS(Int)= 0.00157856 Iteration 2 RMS(Cart)= 0.00129035 RMS(Int)= 0.00056659 Iteration 3 RMS(Cart)= 0.00000226 RMS(Int)= 0.00056658 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02558 0.00043 -0.00108 0.00814 0.00705 2.03263 R2 2.65219 0.02125 0.00392 0.01777 0.02189 2.67409 R3 2.82941 0.00489 0.00490 0.00877 0.01389 2.84329 R4 2.99777 -0.00638 -0.00044 -0.01879 -0.01991 2.97787 R5 2.57459 -0.01627 -0.00100 -0.02890 -0.03006 2.54453 R6 2.81883 0.01099 0.00147 0.02643 0.02757 2.84640 R7 2.00862 0.00753 -0.00331 0.03078 0.02747 2.03609 R8 2.87443 -0.00956 0.00021 -0.01496 -0.01423 2.86020 R9 2.02594 0.00102 -0.00032 0.00616 0.00584 2.03178 R10 2.82144 0.00599 0.00027 0.03581 0.03634 2.85777 R11 2.01991 0.00570 -0.00201 0.02694 0.02493 2.04485 R12 2.02538 0.00029 0.00010 -0.00002 0.00007 2.02545 R13 2.03740 -0.00264 0.00028 -0.00591 -0.00563 2.03177 A1 2.39303 0.00096 -0.00008 -0.04439 -0.04470 2.34833 A2 2.41066 -0.00406 -0.00085 -0.01695 -0.01858 2.39208 A3 2.30506 0.00217 0.00211 0.01533 0.01716 2.32222 A4 1.11614 0.00761 -0.00309 0.03206 0.02909 1.14523 A5 1.55299 0.00137 -0.00030 0.00776 0.00754 1.56053 A6 1.85743 0.00191 0.00054 -0.00048 0.00003 1.85745 A7 2.23650 -0.00076 0.00005 0.00177 0.00183 2.23833 A8 2.18790 -0.00110 -0.00063 -0.00123 -0.00184 2.18606 A9 2.36435 0.00448 0.00400 0.02870 0.03110 2.39545 A10 2.36951 0.00085 0.00382 0.03759 0.04014 2.40965 A11 1.91111 -0.00143 -0.00419 0.00350 -0.00157 1.90954 A12 2.11345 0.00374 0.00435 -0.00697 -0.00476 2.10868 A13 2.20545 -0.00239 -0.00187 -0.02419 -0.02762 2.17783 A14 1.82184 0.00345 0.00044 0.00841 0.00879 1.83063 A15 2.24649 -0.00168 0.00200 0.00566 0.00695 2.25345 A16 2.18431 0.00022 -0.00212 -0.00105 -0.00391 2.18040 A17 1.88597 -0.00197 -0.00242 0.01523 0.01249 1.89846 A18 2.11556 -0.00229 0.00027 0.00038 0.00097 2.11653 A19 1.90144 0.00207 -0.00026 0.01145 0.01126 1.91270 A20 2.15495 0.00164 0.00203 -0.00877 -0.00686 2.14810 A21 2.12109 -0.00571 -0.00189 -0.01637 -0.01870 2.10238 D1 0.16694 0.00031 0.00252 0.03740 0.04003 0.20696 D2 -2.16738 -0.00167 0.00720 0.04595 0.05362 -2.11376 D3 2.17077 0.00207 -0.00042 0.07656 0.07521 2.24598 D4 -0.64699 0.00290 0.00595 0.16237 0.16807 -0.47892 D5 -1.79871 0.01020 -0.00446 0.03620 0.03139 -1.76731 D6 1.66672 0.01102 0.00191 0.12201 0.12425 1.79097 D7 -0.79178 0.00467 -0.00565 0.03572 0.02994 -0.76184 D8 2.67364 0.00549 0.00072 0.12152 0.12279 2.79644 D9 -2.27985 0.00310 0.00128 -0.05659 -0.05587 -2.33573 D10 0.35803 -0.00112 0.00163 -0.04641 -0.04542 0.31261 D11 0.70089 -0.00028 0.00530 -0.02528 -0.01970 0.68119 D12 -2.94441 -0.00449 0.00565 -0.01511 -0.00924 -2.95366 D13 -0.11907 0.00631 -0.00135 0.00413 0.00299 -0.11608 D14 -3.00434 -0.00209 -0.00216 -0.04925 -0.05144 -3.05578 D15 2.96837 0.00716 -0.00209 0.00520 0.00318 2.97155 D16 0.08311 -0.00125 -0.00290 -0.04818 -0.05125 0.03186 D17 -0.40090 -0.00523 -0.00309 0.01316 0.00977 -0.39113 D18 0.59086 0.00631 -0.00193 0.03160 0.02972 0.62057 D19 -3.02480 0.00053 -0.00280 -0.00079 -0.00385 -3.02865 D20 2.79291 -0.00605 -0.00240 0.01201 0.00944 2.80236 D21 -2.49852 0.00548 -0.00124 0.03045 0.02939 -2.46913 D22 0.16901 -0.00029 -0.00211 -0.00194 -0.00417 0.16483 D23 2.27172 -0.00077 -0.00287 -0.05938 -0.06268 2.20904 D24 -0.40673 0.00256 -0.00325 -0.02997 -0.03365 -0.44038 D25 0.65257 -0.00831 0.00422 -0.02842 -0.02453 0.62804 D26 -2.73340 -0.00069 0.00582 0.02368 0.02891 -2.70449 D27 -2.83422 -0.00775 -0.00165 -0.11545 -0.11629 -2.95052 D28 0.06300 -0.00012 -0.00004 -0.06335 -0.06286 0.00014 Item Value Threshold Converged? Maximum Force 0.021251 0.000450 NO RMS Force 0.005696 0.000300 NO Maximum Displacement 0.136241 0.001800 NO RMS Displacement 0.034540 0.001200 NO Predicted change in Energy=-6.048147D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Apr 3 10:35:03 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 0.487828 1.631519 -1.630295 2 6 0 0.286191 0.931426 -0.838982 3 6 0 -0.087935 -1.447568 -0.146036 4 6 0 0.727542 0.790400 0.498080 5 6 0 -0.814752 0.680179 0.155320 6 6 0 -1.229014 -0.772773 0.089925 7 6 0 0.977649 -0.410870 -0.388059 8 1 0 1.266976 1.379562 1.217729 9 1 0 -1.448733 1.488050 0.496382 10 1 0 -2.191193 -1.149950 0.374103 11 1 0 1.975677 -0.657618 -0.702759 12 1 0 0.074764 -2.512357 -0.120407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075623 0.000000 3 C 3.466311 2.505944 0.000000 4 C 2.301071 1.415067 2.467466 0.000000 5 C 2.406281 1.504605 2.268565 1.583762 0.000000 6 C 3.418673 2.462318 1.346509 2.537363 1.512269 7 C 2.440170 1.575819 1.506250 1.513554 2.167568 8 H 2.963410 2.322246 3.418816 1.075173 2.439558 9 H 2.879863 2.258980 3.298837 2.285365 1.082086 10 H 4.351016 3.455594 2.186964 3.507042 2.300398 11 H 2.883429 2.323355 2.278696 2.257568 3.211307 12 H 4.429684 3.524301 1.077453 3.422989 3.325591 6 7 8 9 10 6 C 0.000000 7 C 2.286658 0.000000 8 H 3.483454 2.422377 0.000000 9 H 2.307554 3.205537 2.811973 0.000000 10 H 1.071824 3.341959 4.366815 2.743218 0.000000 11 H 3.303279 1.075165 2.888016 4.215260 4.331838 12 H 2.184086 2.302844 4.284742 4.324897 2.689842 11 12 11 H 0.000000 12 H 2.718945 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): 7.4181993 5.2202739 3.8252100 Leave Link 202 at Fri Apr 3 10:35:05 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 213.4912795292 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 Fri Apr 3 10:35:06 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 1.399D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri Apr 3 10:35:08 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 3 10:35:09 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. 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= -231.002807268690 Leave Link 401 at Fri Apr 3 10:35:11 2009, MaxMem= 157286400 cpu: 0.5 (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 Fri Apr 3 10:35:14 2009, MaxMem= 157286400 cpu: 1.4 (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-07 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 -0.000222 CU -0.000957 UV -0.000623 TOTAL -230.629895 WARNING! : large rotation I J = 23 21 Step scaled by 0.7722405309416414 ITN= 1 MaxIt= 64 E= -230.6280929127 DE=-2.31D+02 Acc= 1.00D-07 Lan= 0 ITN= 2 MaxIt= 64 E= -230.6299474142 DE=-1.85D-03 Acc= 1.00D-07 Lan= 0 ITN= 3 MaxIt= 64 E= -230.6304568471 DE=-5.09D-04 Acc= 1.00D-07 Lan= 0 ITN= 4 MaxIt= 64 E= -230.6305417762 DE=-8.49D-05 Acc= 1.00D-07 Lan= 0 ITN= 5 MaxIt= 64 E= -230.6305645270 DE=-2.28D-05 Acc= 1.00D-07 Lan= 0 ITN= 6 MaxIt= 64 E= -230.6305723708 DE=-7.84D-06 Acc= 1.00D-07 Lan= 0 ITN= 7 MaxIt= 64 E= -230.6305753867 DE=-3.02D-06 Acc= 1.00D-07 Lan= 0 ITN= 8 MaxIt= 64 E= -230.6305766628 DE=-1.28D-06 Acc= 1.00D-07 Lan= 0 ITN= 9 MaxIt= 64 E= -230.6305772393 DE=-5.77D-07 Acc= 1.00D-07 Lan= 0 ITN= 10 MaxIt= 64 E= -230.6305775148 DE=-2.75D-07 Acc= 1.00D-07 Lan= 0 ITN= 11 MaxIt= 64 E= -230.6305776532 DE=-1.38D-07 Acc= 1.00D-07 Lan= 0 ITN= 12 MaxIt= 64 E= -230.6305777261 DE=-7.28D-08 Acc= 1.00D-07 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.6305777660 ( 110) 0.9619498 ( 135)-0.2112464 ( 32)-0.0672358 ( 112)-0.0660780 ( 146)-0.0649773 ( 11)-0.0593133 ( 67)-0.0539193 ( 69)-0.0441465 ( 70)-0.0429076 ( 68) 0.0332908 ( 129) 0.0202027 ( 170) 0.0193933 ( 105) 0.0191895 ( 93) 0.0175226 ( 61) 0.0153685 ( 139) 0.0151735 ( 162) 0.0149041 ( 111) 0.0135964 ( 6) 0.0135206 ( 29) 0.0134979 ( 126)-0.0131959 ( 149)-0.0130963 ( 96) 0.0129050 ( 31) 0.0127822 ( 98) 0.0123855 ( 143)-0.0118890 ( 116)-0.0116925 ( 56) 0.0116678 ( 157) 0.0116472 ( 87) 0.0110252 ( 123) 0.0108486 ( 107)-0.0103486 ( 101) 0.0102773 ( 103) 0.0096163 ( 54)-0.0094812 ( 113) 0.0092182 ( 57) 0.0088016 ( 147)-0.0087490 ( 23) 0.0085607 ( 66) 0.0083311 ( 100)-0.0079176 ( 33) 0.0072510 ( 155) 0.0070182 ( 154)-0.0062513 ( 3)-0.0057931 ( 74)-0.0055332 ( 175)-0.0050323 ( 40)-0.0041851 ( 84) 0.0038364 ( 163)-0.0035846 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.190470D+01 2 -0.622473D-05 0.947601D-01 3 -0.158394D-06 0.128223D-06 0.266728D-01 4 -0.198940D-05 -0.445569D-05 0.862999D-05 0.197180D+01 5 -0.803520D-06 -0.682562D-06 0.151698D-05 0.715780D-05 0.310208D-01 6 0.345050D-05 0.479872D-05 -0.465577D-05 0.283035D-02 -0.138340D-05 6 6 0.197105D+01 MCSCF converged. Leave Link 510 at Fri Apr 3 10:35:40 2009, MaxMem= 157286400 cpu: 24.1 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Apr 3 10:35:41 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) TWLDRV: FMTGEN WAS CALLED 479906 TIMES. Leave Link 702 at Fri Apr 3 10:35:45 2009, MaxMem= 157286400 cpu: 2.8 (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= 938032 KCalc= 0 KAssym= 586727 Leave Link 703 at Fri Apr 3 10:35:55 2009, MaxMem= 157286400 cpu: 8.2 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 1.70888093D-01 2.37808628D-01 5.64756302D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.003091781 -0.001271731 0.000969298 2 6 0.003907528 -0.004789003 -0.012534450 3 6 -0.004760360 -0.003428234 -0.004681324 4 6 -0.012860670 -0.011123405 0.013865943 5 6 0.008046459 0.008629183 -0.001717491 6 6 0.010318034 0.003853247 0.012921180 7 6 -0.002027511 0.010915699 0.006846363 8 1 0.002228058 -0.001773677 -0.003466151 9 1 -0.000647649 -0.004745352 -0.006104436 10 1 0.000072940 -0.000939871 -0.000230998 11 1 -0.000219956 0.001103483 -0.001283474 12 1 -0.000965093 0.003569661 -0.004584460 ------------------------------------------------------------------- Cartesian Forces: Max 0.013865943 RMS 0.006378316 Leave Link 716 at Fri Apr 3 10:35:56 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012340113 RMS 0.004161627 Search for a local minimum. Step number 22 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 22 Trust test= 6.15D-01 RLast= 3.48D-01 DXMaxT set to 3.42D-01 Eigenvalues --- 0.00216 0.00783 0.01402 0.01551 0.02117 Eigenvalues --- 0.02451 0.03062 0.04264 0.07044 0.09202 Eigenvalues --- 0.11910 0.13162 0.15165 0.15923 0.17923 Eigenvalues --- 0.19743 0.20342 0.21996 0.23932 0.28573 Eigenvalues --- 0.31148 0.34594 0.35016 0.35395 0.35858 Eigenvalues --- 0.36394 0.36532 0.38846 0.48596 0.55990 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.79298683D-03. Quartic linear search produced a step of 0.03869. Maximum step size ( 0.342) exceeded in Quadratic search. -- Step size scaled by 0.502 Iteration 1 RMS(Cart)= 0.03775241 RMS(Int)= 0.00129639 Iteration 2 RMS(Cart)= 0.00138341 RMS(Int)= 0.00060609 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00060609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03263 -0.00212 0.00027 -0.00798 -0.00770 2.02493 R2 2.67409 0.00953 0.00085 0.03684 0.03798 2.71207 R3 2.84329 -0.00987 0.00054 0.02454 0.02555 2.86885 R4 2.97787 -0.00924 -0.00077 -0.00887 -0.01029 2.96757 R5 2.54453 -0.00398 -0.00116 -0.00410 -0.00519 2.53935 R6 2.84640 -0.00184 0.00107 -0.00275 -0.00237 2.84403 R7 2.03609 -0.00378 0.00106 -0.01930 -0.01823 2.01786 R8 2.86020 -0.00372 -0.00055 -0.00945 -0.01019 2.85001 R9 2.03178 -0.00217 0.00023 -0.00371 -0.00349 2.02829 R10 2.85777 -0.00325 0.00141 -0.00892 -0.00678 2.85099 R11 2.04485 -0.00509 0.00096 -0.01456 -0.01359 2.03125 R12 2.02545 0.00020 0.00000 0.00034 0.00035 2.02580 R13 2.03177 -0.00008 -0.00022 0.00091 0.00069 2.03245 A1 2.34833 0.00979 -0.00173 0.02845 0.02640 2.37473 A2 2.39208 0.00210 -0.00072 -0.00581 -0.00606 2.38602 A3 2.32222 -0.00200 0.00066 0.01418 0.01498 2.33719 A4 1.14523 -0.01234 0.00113 -0.03200 -0.03085 1.11438 A5 1.56053 0.00017 0.00029 -0.00780 -0.00820 1.55232 A6 1.85745 -0.00411 0.00000 -0.00552 -0.00679 1.85067 A7 2.23833 0.00258 0.00007 0.00651 0.00722 2.24555 A8 2.18606 0.00145 -0.00007 -0.00102 -0.00046 2.18560 A9 2.39545 -0.00173 0.00120 0.00132 0.00270 2.39814 A10 2.40965 -0.00165 0.00155 -0.01718 -0.01532 2.39433 A11 1.90954 0.00055 -0.00006 -0.01955 -0.02049 1.88905 A12 2.10868 0.00045 -0.00018 0.00732 0.00503 2.11371 A13 2.17783 -0.00077 -0.00107 -0.02330 -0.02562 2.15222 A14 1.83063 0.00174 0.00034 0.01167 0.01093 1.84157 A15 2.25345 -0.00148 0.00027 0.00821 0.00747 2.26091 A16 2.18040 0.00063 -0.00015 -0.00516 -0.00638 2.17403 A17 1.89846 0.00128 0.00048 -0.02152 -0.02273 1.87572 A18 2.11653 -0.00535 0.00004 0.00067 0.00151 2.11804 A19 1.91270 -0.00922 0.00044 0.01710 0.01733 1.93003 A20 2.14810 0.00242 -0.00027 0.00601 0.00616 2.15426 A21 2.10238 0.00596 -0.00072 -0.01479 -0.01565 2.08673 D1 0.20696 -0.00467 0.00155 -0.04784 -0.04657 0.16039 D2 -2.11376 0.00080 0.00207 -0.01842 -0.01625 -2.13001 D3 2.24598 0.00256 0.00291 -0.02057 -0.01796 2.22802 D4 -0.47892 0.00222 0.00650 0.06595 0.07246 -0.40647 D5 -1.76731 0.00528 0.00121 -0.01242 -0.01116 -1.77847 D6 1.79097 0.00494 0.00481 0.07409 0.07925 1.87022 D7 -0.76184 0.00068 0.00116 -0.02638 -0.02511 -0.78695 D8 2.79644 0.00034 0.00475 0.06014 0.06531 2.86175 D9 -2.33573 0.00164 -0.00216 0.07147 0.06918 -2.26654 D10 0.31261 -0.00049 -0.00176 0.04466 0.04301 0.35562 D11 0.68119 0.00391 -0.00076 0.07444 0.07337 0.75456 D12 -2.95366 0.00178 -0.00036 0.04763 0.04719 -2.90646 D13 -0.11608 0.00602 0.00012 0.07229 0.07261 -0.04347 D14 -3.05578 0.00109 -0.00199 -0.00554 -0.00771 -3.06349 D15 2.97155 0.00434 0.00012 0.07167 0.07202 3.04358 D16 0.03186 -0.00058 -0.00198 -0.00616 -0.00829 0.02356 D17 -0.39113 -0.00603 0.00038 -0.10231 -0.10154 -0.49267 D18 0.62057 -0.00091 0.00115 -0.08495 -0.08417 0.53640 D19 -3.02865 -0.00118 -0.00015 -0.07287 -0.07284 -3.10149 D20 2.80236 -0.00447 0.00037 -0.10203 -0.10129 2.70106 D21 -2.46913 0.00065 0.00114 -0.08467 -0.08393 -2.55306 D22 0.16483 0.00038 -0.00016 -0.07258 -0.07259 0.09224 D23 2.20904 -0.00025 -0.00242 0.04946 0.04728 2.25632 D24 -0.44038 0.00104 -0.00130 0.03105 0.02958 -0.41081 D25 0.62804 -0.00424 -0.00095 -0.03336 -0.03470 0.59334 D26 -2.70449 0.00009 0.00112 0.04212 0.04242 -2.66207 D27 -2.95052 -0.00351 -0.00450 -0.11506 -0.11853 -3.06905 D28 0.00014 0.00083 -0.00243 -0.03958 -0.04142 -0.04128 Item Value Threshold Converged? Maximum Force 0.012340 0.000450 NO RMS Force 0.004162 0.000300 NO Maximum Displacement 0.184950 0.001800 NO RMS Displacement 0.037942 0.001200 NO Predicted change in Energy=-3.799400D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Apr 3 10:35:57 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 0.464165 1.587661 -1.662531 2 6 0 0.287210 0.910912 -0.850799 3 6 0 -0.091683 -1.443404 -0.169771 4 6 0 0.724108 0.794048 0.511245 5 6 0 -0.800800 0.686932 0.183987 6 6 0 -1.211276 -0.763864 0.130959 7 6 0 0.984063 -0.408434 -0.361117 8 1 0 1.271970 1.386606 1.218883 9 1 0 -1.469179 1.479573 0.467511 10 1 0 -2.180847 -1.131885 0.402425 11 1 0 1.992673 -0.648115 -0.647512 12 1 0 0.054596 -2.500028 -0.218278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.071547 0.000000 3 C 3.424128 2.479952 0.000000 4 C 2.328668 1.435165 2.476992 0.000000 5 C 2.412691 1.518128 2.272955 1.563303 0.000000 6 C 3.399027 2.452383 1.343764 2.513448 1.508680 7 C 2.438928 1.570371 1.504994 1.508163 2.163956 8 H 2.999253 2.340859 3.434657 1.073326 2.420110 9 H 2.878642 2.268528 3.293542 2.298340 1.074893 10 H 4.319267 3.440188 2.188392 3.487094 2.293543 11 H 2.892282 2.319589 2.281504 2.243169 3.205812 12 H 4.354631 3.476881 1.067803 3.439678 3.324189 6 7 8 9 10 6 C 0.000000 7 C 2.277715 0.000000 8 H 3.460436 2.408622 0.000000 9 H 2.283154 3.204621 2.843783 0.000000 10 H 1.072008 3.335122 4.351017 2.707475 0.000000 11 H 3.299197 1.075528 2.853582 4.213639 4.330666 12 H 2.176847 2.293268 4.318953 4.316181 2.693379 11 12 11 H 0.000000 12 H 2.714768 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): 7.3847554 5.2552377 3.8607844 Leave Link 202 at Fri Apr 3 10:35:59 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.8062508205 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 Fri Apr 3 10:36:00 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.325D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri Apr 3 10:36:02 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 3 10:36:03 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= -231.007415591650 Leave Link 401 at Fri Apr 3 10:36:05 2009, MaxMem= 157286400 cpu: 0.4 (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 Fri Apr 3 10:36:08 2009, MaxMem= 157286400 cpu: 1.5 (Enter /apps/gaussian/g03_e01/g03/l510.exe) Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-07 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 -0.000733 CU -0.000821 UV -0.000881 TOTAL -230.631762 ITN= 1 MaxIt= 64 E= -230.6293258758 DE=-2.31D+02 Acc= 1.00D-07 Lan= 0 ITN= 2 MaxIt= 64 E= -230.6322408255 DE=-2.91D-03 Acc= 1.00D-07 Lan= 0 ITN= 3 MaxIt= 64 E= -230.6327121275 DE=-4.71D-04 Acc= 1.00D-07 Lan= 0 ITN= 4 MaxIt= 64 E= -230.6328332731 DE=-1.21D-04 Acc= 1.00D-07 Lan= 0 ITN= 5 MaxIt= 64 E= -230.6329363541 DE=-1.03D-04 Acc= 1.00D-07 Lan= 0 ITN= 6 MaxIt= 64 E= -230.6329597664 DE=-2.34D-05 Acc= 1.00D-07 Lan= 0 ITN= 7 MaxIt= 64 E= -230.6329656935 DE=-5.93D-06 Acc= 1.00D-07 Lan= 0 ITN= 8 MaxIt= 64 E= -230.6329678291 DE=-2.14D-06 Acc= 1.00D-07 Lan= 0 ITN= 9 MaxIt= 64 E= -230.6329687473 DE=-9.18D-07 Acc= 1.00D-07 Lan= 0 ITN= 10 MaxIt= 64 E= -230.6329691893 DE=-4.42D-07 Acc= 1.00D-07 Lan= 0 ITN= 11 MaxIt= 64 E= -230.6329694221 DE=-2.33D-07 Acc= 1.00D-07 Lan= 0 ITN= 12 MaxIt= 64 E= -230.6329695540 DE=-1.32D-07 Acc= 1.00D-07 Lan= 0 ITN= 13 MaxIt= 64 E= -230.6329696331 DE=-7.91D-08 Acc= 1.00D-07 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.6329696826 ( 110) 0.9630033 ( 135)-0.2100969 ( 70)-0.0840205 ( 67)-0.0664382 ( 68) 0.0570786 ( 69)-0.0541504 ( 146)-0.0494127 ( 11)-0.0469801 ( 129) 0.0219770 ( 105) 0.0217077 ( 112)-0.0201536 ( 103) 0.0189107 ( 32)-0.0187334 ( 170) 0.0186520 ( 93) 0.0183643 ( 126)-0.0163655 ( 57) 0.0152176 ( 98) 0.0151700 ( 33)-0.0151490 ( 116)-0.0142513 ( 111)-0.0140651 ( 6) 0.0137928 ( 100)-0.0132447 ( 107)-0.0128793 ( 149)-0.0127532 ( 101) 0.0125105 ( 31) 0.0121614 ( 123) 0.0118669 ( 162) 0.0111862 ( 56) 0.0111024 ( 113) 0.0105720 ( 29) 0.0105277 ( 155) 0.0075745 ( 3)-0.0070830 ( 55)-0.0068276 ( 23) 0.0049920 ( 175)-0.0047270 ( 139) 0.0045004 ( 61) 0.0042612 ( 84) 0.0040410 ( 163)-0.0040276 ( 54)-0.0037012 ( 161) 0.0036629 ( 62) 0.0033363 ( 102) 0.0032932 ( 136) 0.0032164 ( 36) 0.0032103 ( 40)-0.0030300 ( 158)-0.0029094 ( 60)-0.0028782 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.190610D+01 2 -0.184546D-05 0.934293D-01 3 0.447524D-05 -0.138383D-06 0.253341D-01 4 0.754537D-06 0.617045D-05 -0.188011D-05 0.197431D+01 5 0.174468D-05 -0.741260D-06 -0.136195D-05 0.119286D-04 0.294162D-01 6 0.228660D-05 -0.919306D-05 0.180813D-08 -0.133520D-05 0.112240D-05 6 6 0.197141D+01 MCSCF converged. Leave Link 510 at Fri Apr 3 10:36:33 2009, MaxMem= 157286400 cpu: 24.5 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Apr 3 10:36:35 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) TWLDRV: FMTGEN WAS CALLED 481108 TIMES. Leave Link 702 at Fri Apr 3 10:36:39 2009, MaxMem= 157286400 cpu: 2.8 (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= 939777 KCalc= 0 KAssym= 586032 Leave Link 703 at Fri Apr 3 10:36:48 2009, MaxMem= 157286400 cpu: 8.2 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 1.54906921D-01 2.37103298D-01 3.14715317D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000925029 0.001915162 0.000808777 2 6 0.005110652 -0.004533032 0.006720794 3 6 -0.002626920 0.001256525 0.003350226 4 6 -0.014323359 -0.005702399 0.003308377 5 6 0.008817849 0.000945031 -0.011110025 6 6 0.004265425 0.001432547 0.008566128 7 6 -0.002545812 0.009582421 -0.001299548 8 1 0.003055516 -0.000818385 -0.002713053 9 1 -0.000092303 0.000861638 -0.001763899 10 1 0.000190200 -0.001725369 -0.000992629 11 1 -0.000834806 0.000276696 -0.002565068 12 1 -0.000091412 -0.003490837 -0.002310079 ------------------------------------------------------------------- Cartesian Forces: Max 0.014323359 RMS 0.004746775 Leave Link 716 at Fri Apr 3 10:36:50 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011437799 RMS 0.003108089 Search for a local minimum. Step number 23 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 23 Trust test= 6.30D-01 RLast= 3.45D-01 DXMaxT set to 3.42D-01 Eigenvalues --- 0.00512 0.00849 0.01283 0.01745 0.02486 Eigenvalues --- 0.02662 0.03606 0.04133 0.06574 0.08201 Eigenvalues --- 0.11716 0.12940 0.14840 0.15531 0.15959 Eigenvalues --- 0.19517 0.20338 0.20428 0.23972 0.29178 Eigenvalues --- 0.32179 0.34490 0.35141 0.35409 0.35888 Eigenvalues --- 0.36366 0.36560 0.38146 0.47681 0.57634 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.83725166D-03. Quartic linear search produced a step of 0.07691. Maximum step size ( 0.342) exceeded in Quadratic search. -- Step size scaled by 0.825 Iteration 1 RMS(Cart)= 0.03819302 RMS(Int)= 0.00123774 Iteration 2 RMS(Cart)= 0.00112338 RMS(Int)= 0.00080646 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00080646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02493 0.00044 -0.00059 0.00298 0.00239 2.02732 R2 2.71207 -0.00163 0.00292 0.01864 0.02212 2.73419 R3 2.86885 -0.01144 0.00197 -0.02142 -0.01996 2.84889 R4 2.96757 -0.00780 -0.00079 -0.05631 -0.05754 2.91003 R5 2.53935 -0.00205 -0.00040 -0.02217 -0.02204 2.51730 R6 2.84403 0.00073 -0.00018 0.02632 0.02576 2.86979 R7 2.01786 0.00355 -0.00140 0.01879 0.01739 2.03524 R8 2.85001 -0.00195 -0.00078 -0.02680 -0.02794 2.82208 R9 2.02829 -0.00068 -0.00027 -0.00124 -0.00151 2.02678 R10 2.85099 0.00065 -0.00052 0.03216 0.03231 2.88330 R11 2.03125 0.00023 -0.00105 0.00922 0.00818 2.03943 R12 2.02580 0.00017 0.00003 0.00058 0.00061 2.02641 R13 2.03245 -0.00016 0.00005 -0.00299 -0.00293 2.02952 A1 2.37473 0.00580 0.00203 -0.02268 -0.02125 2.35348 A2 2.38602 0.00187 -0.00047 -0.01740 -0.01847 2.36755 A3 2.33719 -0.00128 0.00115 0.01362 0.01516 2.35236 A4 1.11438 -0.00868 -0.00237 -0.00913 -0.01119 1.10319 A5 1.55232 -0.00054 -0.00063 0.01045 0.00853 1.56086 A6 1.85067 -0.00393 -0.00052 -0.01331 -0.01387 1.83679 A7 2.24555 0.00195 0.00056 0.00786 0.00838 2.25394 A8 2.18560 0.00200 -0.00004 0.00524 0.00525 2.19085 A9 2.39814 -0.00384 0.00021 0.01093 0.01162 2.40976 A10 2.39433 -0.00076 -0.00118 0.02730 0.02651 2.42084 A11 1.88905 0.00415 -0.00158 0.02464 0.02269 1.91174 A12 2.11371 -0.00294 0.00039 -0.00754 -0.00703 2.10668 A13 2.15222 0.00008 -0.00197 -0.01182 -0.01393 2.13829 A14 1.84157 -0.00070 0.00084 0.00454 0.00332 1.84488 A15 2.26091 -0.00134 0.00057 0.00110 -0.00171 2.25921 A16 2.17403 0.00237 -0.00049 0.00882 0.00496 2.17898 A17 1.87572 0.00396 -0.00175 0.03197 0.03049 1.90622 A18 2.11804 -0.00467 0.00012 -0.03451 -0.03474 2.08330 A19 1.93003 -0.00665 0.00133 -0.02689 -0.02631 1.90372 A20 2.15426 0.00092 0.00047 0.00150 0.00234 2.15659 A21 2.08673 0.00497 -0.00120 0.01539 0.01448 2.10121 D1 0.16039 -0.00440 -0.00358 0.00450 0.00141 0.16180 D2 -2.13001 -0.00038 -0.00125 0.04445 0.04252 -2.08749 D3 2.22802 0.00301 -0.00138 0.11748 0.11500 2.34303 D4 -0.40647 0.00041 0.00557 0.11058 0.11525 -0.29122 D5 -1.77847 0.00360 -0.00086 0.07045 0.06968 -1.70880 D6 1.87022 0.00100 0.00610 0.06355 0.06992 1.94014 D7 -0.78695 0.00281 -0.00193 0.06031 0.05844 -0.72851 D8 2.86175 0.00021 0.00502 0.05341 0.05868 2.92043 D9 -2.26654 -0.00139 0.00532 -0.08185 -0.07755 -2.34409 D10 0.35562 -0.00038 0.00331 -0.08057 -0.07788 0.27774 D11 0.75456 -0.00081 0.00564 -0.03130 -0.02605 0.72851 D12 -2.90646 0.00019 0.00363 -0.03002 -0.02637 -2.93284 D13 -0.04347 0.00272 0.00558 0.03680 0.04178 -0.00170 D14 -3.06349 -0.00049 -0.00059 -0.09493 -0.09556 3.12414 D15 3.04358 0.00313 0.00554 0.03250 0.03728 3.08086 D16 0.02356 -0.00008 -0.00064 -0.09923 -0.10005 -0.07649 D17 -0.49267 -0.00051 -0.00781 -0.00452 -0.01236 -0.50503 D18 0.53640 0.00084 -0.00647 0.02408 0.01670 0.55310 D19 -3.10149 0.00049 -0.00560 0.00714 0.00109 -3.10040 D20 2.70106 -0.00091 -0.00779 -0.00055 -0.00824 2.69282 D21 -2.55306 0.00044 -0.00646 0.02805 0.02082 -2.53224 D22 0.09224 0.00009 -0.00558 0.01111 0.00521 0.09745 D23 2.25632 -0.00089 0.00364 -0.06783 -0.06394 2.19239 D24 -0.41081 0.00058 0.00227 -0.04779 -0.04550 -0.45631 D25 0.59334 -0.00319 -0.00267 -0.06929 -0.07216 0.52119 D26 -2.66207 -0.00049 0.00326 0.05336 0.05649 -2.60558 D27 -3.06905 -0.00155 -0.00912 -0.06032 -0.06966 -3.13871 D28 -0.04128 0.00115 -0.00319 0.06233 0.05899 0.01771 Item Value Threshold Converged? Maximum Force 0.011438 0.000450 NO RMS Force 0.003108 0.000300 NO Maximum Displacement 0.130093 0.001800 NO RMS Displacement 0.038189 0.001200 NO Predicted change in Energy=-2.086092D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Apr 3 10:36:51 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 0.495046 1.617968 -1.640137 2 6 0 0.300179 0.908208 -0.859627 3 6 0 -0.094553 -1.449207 -0.149754 4 6 0 0.716802 0.767431 0.518795 5 6 0 -0.789148 0.700968 0.161731 6 6 0 -1.189994 -0.770966 0.188602 7 6 0 0.971713 -0.393761 -0.384991 8 1 0 1.239230 1.343654 1.257276 9 1 0 -1.480664 1.494936 0.398669 10 1 0 -2.171082 -1.134624 0.423360 11 1 0 1.969907 -0.620320 -0.710113 12 1 0 0.057564 -2.514285 -0.198810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.072813 0.000000 3 C 3.460698 2.493419 0.000000 4 C 2.331003 1.446873 2.453312 0.000000 5 C 2.395156 1.507565 2.280951 1.549127 0.000000 6 C 3.448282 2.477705 1.332099 2.472157 1.525775 7 C 2.418606 1.539923 1.518626 1.493378 2.144288 8 H 3.004007 2.356418 3.399820 1.072528 2.393236 9 H 2.841706 2.258087 3.300007 2.317876 1.079221 10 H 4.352358 3.453455 2.177015 3.459306 2.312486 11 H 2.837269 2.268644 2.294134 2.237486 3.180927 12 H 4.398219 3.494138 1.077004 3.423334 3.344363 6 7 8 9 10 6 C 0.000000 7 C 2.268098 0.000000 8 H 3.393347 2.405664 0.000000 9 H 2.294107 3.193032 2.856206 0.000000 10 H 1.072331 3.328584 4.297383 2.718800 0.000000 11 H 3.288671 1.073976 2.874318 4.196444 4.324010 12 H 2.178452 2.316668 4.289547 4.335548 2.693961 11 12 11 H 0.000000 12 H 2.739633 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): 7.4461014 5.2515180 3.8887307 Leave Link 202 at Fri Apr 3 10:36:53 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 214.3045391221 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 Fri Apr 3 10:36:54 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.290D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri Apr 3 10:36:56 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 3 10:36:57 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= -231.012423912873 Leave Link 401 at Fri Apr 3 10:36:59 2009, MaxMem= 157286400 cpu: 0.4 (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 Fri Apr 3 10:37:02 2009, MaxMem= 157286400 cpu: 1.5 (Enter /apps/gaussian/g03_e01/g03/l510.exe) Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-07 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 -0.000486 CU -0.001118 UV -0.000860 TOTAL -230.631871 ITN= 1 MaxIt= 64 E= -230.6294073982 DE=-2.31D+02 Acc= 1.00D-07 Lan= 0 ITN= 2 MaxIt= 64 E= -230.6324149269 DE=-3.01D-03 Acc= 1.00D-07 Lan= 0 ITN= 3 MaxIt= 64 E= -230.6328515517 DE=-4.37D-04 Acc= 1.00D-07 Lan= 0 ITN= 4 MaxIt= 64 E= -230.6329695689 DE=-1.18D-04 Acc= 1.00D-07 Lan= 0 ITN= 5 MaxIt= 64 E= -230.6330069739 DE=-3.74D-05 Acc= 1.00D-07 Lan= 0 ITN= 6 MaxIt= 64 E= -230.6330231718 DE=-1.62D-05 Acc= 1.00D-07 Lan= 0 ITN= 7 MaxIt= 64 E= -230.6330315038 DE=-8.33D-06 Acc= 1.00D-07 Lan= 0 ITN= 8 MaxIt= 64 E= -230.6330362147 DE=-4.71D-06 Acc= 1.00D-07 Lan= 0 ITN= 9 MaxIt= 64 E= -230.6330390504 DE=-2.84D-06 Acc= 1.00D-07 Lan= 0 ITN= 10 MaxIt= 64 E= -230.6330408337 DE=-1.78D-06 Acc= 1.00D-07 Lan= 0 ITN= 11 MaxIt= 64 E= -230.6330419902 DE=-1.16D-06 Acc= 1.00D-07 Lan= 0 ITN= 12 MaxIt= 64 E= -230.6330427569 DE=-7.67D-07 Acc= 1.00D-07 Lan= 0 ITN= 13 MaxIt= 64 E= -230.6330432735 DE=-5.17D-07 Acc= 1.00D-07 Lan= 0 ITN= 14 MaxIt= 64 E= -230.6330436256 DE=-3.52D-07 Acc= 1.00D-07 Lan= 0 ITN= 15 MaxIt= 64 E= -230.6330438677 DE=-2.42D-07 Acc= 1.00D-07 Lan= 0 ITN= 16 MaxIt= 64 E= -230.6330440353 DE=-1.68D-07 Acc= 1.00D-07 Lan= 0 ITN= 17 MaxIt= 64 E= -230.6330441518 DE=-1.17D-07 Acc= 1.00D-07 Lan= 0 ITN= 18 MaxIt= 64 E= -230.6330442332 DE=-8.14D-08 Acc= 1.00D-07 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.6330442901 ( 110) 0.9648309 ( 135)-0.2072053 ( 70)-0.0838505 ( 67)-0.0627981 ( 68) 0.0571376 ( 69)-0.0510131 ( 146)-0.0493720 ( 11)-0.0469792 ( 105) 0.0203625 ( 129) 0.0203355 ( 103) 0.0184723 ( 170) 0.0172969 ( 93) 0.0164459 ( 126)-0.0148273 ( 98) 0.0140234 ( 112) 0.0137898 ( 57) 0.0136900 ( 100)-0.0129571 ( 32) 0.0129390 ( 6) 0.0125384 ( 107)-0.0124703 ( 101) 0.0115156 ( 116)-0.0115111 ( 31) 0.0113865 ( 149)-0.0109684 ( 123) 0.0109383 ( 162) 0.0109346 ( 29) 0.0103071 ( 33) 0.0102165 ( 56) 0.0095974 ( 111) 0.0095541 ( 113) 0.0086129 ( 55)-0.0062076 ( 3)-0.0061292 ( 155)-0.0047441 ( 175)-0.0039659 ( 163)-0.0036087 ( 84) 0.0035813 ( 161) 0.0031968 ( 139)-0.0030211 ( 102) 0.0029788 ( 23)-0.0029348 ( 36) 0.0029007 ( 61)-0.0028670 ( 60)-0.0026214 ( 158)-0.0024832 ( 40)-0.0024315 ( 22)-0.0024110 ( 54) 0.0022318 ( 62)-0.0022126 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.190939D+01 2 0.436611D-06 0.901909D-01 3 0.570020D-05 0.634655D-06 0.234631D-01 4 0.379116D-06 0.874596D-06 0.170845D-06 0.197620D+01 5 0.168008D-05 0.272100D-06 -0.186659D-06 0.125695D-05 0.271471D-01 6 0.376631D-05 0.214074D-05 -0.895206D-06 -0.375438D-06 -0.155424D-05 6 6 0.197361D+01 MCSCF converged. Leave Link 510 at Fri Apr 3 10:37:37 2009, MaxMem= 157286400 cpu: 33.4 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Apr 3 10:37:38 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) TWLDRV: FMTGEN WAS CALLED 482858 TIMES. Leave Link 702 at Fri Apr 3 10:37:42 2009, MaxMem= 157286400 cpu: 2.8 (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= 941488 KCalc= 0 KAssym= 585371 Leave Link 703 at Fri Apr 3 10:37:52 2009, MaxMem= 157286400 cpu: 8.2 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 1.42692586D-01 2.40071151D-01-1.76521371D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001249803 -0.000487523 0.000150465 2 6 0.000559468 -0.000018000 0.007917073 3 6 0.011125196 -0.005890056 -0.002526868 4 6 -0.012163766 0.010600529 0.001158062 5 6 -0.001994206 -0.008926943 -0.002615995 6 6 -0.009201851 0.012572843 -0.001213760 7 6 0.002387819 -0.007493563 0.000156952 8 1 0.005637019 -0.000337776 -0.004653760 9 1 0.003960529 -0.001009590 0.001650333 10 1 0.000546230 -0.000909462 0.000928419 11 1 0.001455171 -0.001797532 0.000928399 12 1 -0.001061807 0.003697073 -0.001879320 ------------------------------------------------------------------- Cartesian Forces: Max 0.012572843 RMS 0.005237283 Leave Link 716 at Fri Apr 3 10:37:53 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009371645 RMS 0.002465170 Search for a local minimum. Step number 24 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 24 Trust test= 3.58D-02 RLast= 3.44D-01 DXMaxT set to 1.71D-01 Eigenvalues --- 0.00540 0.00985 0.01575 0.01817 0.02323 Eigenvalues --- 0.02774 0.03225 0.04141 0.07114 0.09039 Eigenvalues --- 0.11650 0.13129 0.15271 0.15967 0.16472 Eigenvalues --- 0.20164 0.20661 0.21794 0.24562 0.29182 Eigenvalues --- 0.33349 0.34918 0.35090 0.35413 0.35855 Eigenvalues --- 0.36356 0.36557 0.38134 0.46561 0.54621 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.97948841D-03. Quartic linear search produced a step of -0.48482. Maximum step size ( 0.171) exceeded in Quadratic search. -- Step size scaled by 0.425 Iteration 1 RMS(Cart)= 0.02483842 RMS(Int)= 0.00077758 Iteration 2 RMS(Cart)= 0.00065835 RMS(Int)= 0.00041589 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00041589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02732 -0.00066 -0.00116 -0.00132 -0.00248 2.02484 R2 2.73419 -0.00644 -0.01073 0.00217 -0.00836 2.72584 R3 2.84889 -0.00215 0.00968 -0.00228 0.00753 2.85642 R4 2.91003 0.00348 0.02790 -0.00489 0.02276 2.93279 R5 2.51730 0.00937 0.01069 0.00510 0.01550 2.53280 R6 2.86979 -0.00429 -0.01249 -0.00511 -0.01751 2.85228 R7 2.03524 -0.00372 -0.00843 -0.00264 -0.01107 2.02417 R8 2.82208 0.00434 0.01355 0.00545 0.01933 2.84140 R9 2.02678 -0.00064 0.00073 -0.00077 -0.00004 2.02675 R10 2.88330 -0.00592 -0.01566 -0.00875 -0.02466 2.85864 R11 2.03943 -0.00292 -0.00397 -0.00313 -0.00709 2.03234 R12 2.02641 0.00001 -0.00030 0.00018 -0.00012 2.02629 R13 2.02952 0.00145 0.00142 0.00128 0.00270 2.03222 A1 2.35348 -0.00303 0.01030 -0.00014 0.01011 2.36359 A2 2.36755 0.00000 0.00895 -0.00176 0.00723 2.37478 A3 2.35236 -0.00118 -0.00735 0.00315 -0.00419 2.34817 A4 1.10319 0.00221 0.00543 -0.00676 -0.00115 1.10204 A5 1.56086 0.00117 -0.00414 -0.00108 -0.00478 1.55608 A6 1.83679 -0.00076 0.00673 -0.00210 0.00460 1.84139 A7 2.25394 0.00036 -0.00406 0.00189 -0.00230 2.25163 A8 2.19085 0.00041 -0.00255 0.00149 -0.00120 2.18965 A9 2.40976 -0.00058 -0.00563 -0.02067 -0.02814 2.38163 A10 2.42084 -0.00247 -0.01285 -0.03073 -0.04480 2.37603 A11 1.91174 0.00064 -0.01100 0.00282 -0.00824 1.90350 A12 2.10668 -0.00064 0.00341 -0.01091 -0.00762 2.09905 A13 2.13829 -0.00018 0.00675 -0.00525 0.00122 2.13952 A14 1.84488 -0.00042 -0.00161 -0.00100 -0.00192 1.84297 A15 2.25921 -0.00068 0.00083 -0.00466 -0.00280 2.25640 A16 2.17898 0.00111 -0.00240 0.00550 0.00412 2.18310 A17 1.90622 -0.00117 -0.01478 -0.00317 -0.01820 1.88801 A18 2.08330 0.00218 0.01684 0.00054 0.01775 2.10106 A19 1.90372 0.00262 0.01276 0.00120 0.01428 1.91800 A20 2.15659 -0.00088 -0.00113 -0.00190 -0.00327 2.15332 A21 2.10121 -0.00018 -0.00702 0.00391 -0.00334 2.09787 D1 0.16180 -0.00223 -0.00069 -0.06598 -0.06661 0.09519 D2 -2.08749 -0.00369 -0.02061 -0.05758 -0.07760 -2.16509 D3 2.34303 -0.00150 -0.05576 0.00532 -0.05016 2.29287 D4 -0.29122 -0.00115 -0.05587 0.03094 -0.02469 -0.31591 D5 -1.70880 -0.00386 -0.03378 -0.00125 -0.03537 -1.74417 D6 1.94014 -0.00351 -0.03390 0.02437 -0.00991 1.93023 D7 -0.72851 -0.00129 -0.02833 0.00061 -0.02783 -0.75634 D8 2.92043 -0.00093 -0.02845 0.02622 -0.00237 2.91806 D9 -2.34409 0.00046 0.03760 0.00567 0.04367 -2.30042 D10 0.27774 0.00031 0.03776 -0.00281 0.03513 0.31287 D11 0.72851 0.00033 0.01263 0.00997 0.02274 0.75125 D12 -2.93284 0.00018 0.01279 0.00149 0.01419 -2.91864 D13 -0.00170 -0.00038 -0.02025 0.01971 -0.00023 -0.00193 D14 3.12414 0.00067 0.04633 0.00874 0.05495 -3.10410 D15 3.08086 -0.00015 -0.01808 0.04333 0.02558 3.10644 D16 -0.07649 0.00091 0.04851 0.03236 0.08076 0.00427 D17 -0.50503 0.00098 0.00599 -0.02057 -0.01452 -0.51955 D18 0.55310 -0.00306 -0.00809 -0.02004 -0.02783 0.52526 D19 -3.10040 0.00004 -0.00053 -0.01252 -0.01305 -3.11345 D20 2.69282 0.00076 0.00399 -0.04310 -0.03909 2.65373 D21 -2.53224 -0.00328 -0.01009 -0.04256 -0.05240 -2.58463 D22 0.09745 -0.00018 -0.00253 -0.03504 -0.03761 0.05984 D23 2.19239 0.00373 0.03100 0.05243 0.08276 2.27514 D24 -0.45631 0.00103 0.02206 0.04715 0.06873 -0.38758 D25 0.52119 0.00117 0.03498 -0.01467 0.02039 0.54158 D26 -2.60558 0.00019 -0.02739 -0.00423 -0.03173 -2.63730 D27 -3.13871 0.00065 0.03377 -0.04273 -0.00895 3.13553 D28 0.01771 -0.00032 -0.02860 -0.03230 -0.06107 -0.04335 Item Value Threshold Converged? Maximum Force 0.009372 0.000450 NO RMS Force 0.002465 0.000300 NO Maximum Displacement 0.087367 0.001800 NO RMS Displacement 0.025058 0.001200 NO Predicted change in Energy=-1.462777D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Apr 3 10:37:55 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 0.480416 1.598810 -1.645017 2 6 0 0.294295 0.905022 -0.849950 3 6 0 -0.093024 -1.445226 -0.161158 4 6 0 0.710062 0.783330 0.525912 5 6 0 -0.794882 0.692146 0.176291 6 6 0 -1.198931 -0.765616 0.172770 7 6 0 0.977452 -0.400279 -0.362010 8 1 0 1.275796 1.371275 1.222000 9 1 0 -1.485359 1.484006 0.406136 10 1 0 -2.171954 -1.136071 0.429183 11 1 0 1.982809 -0.633711 -0.664114 12 1 0 0.048321 -2.503686 -0.245043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.071501 0.000000 3 C 3.434651 2.479539 0.000000 4 C 2.330380 1.442452 2.466470 0.000000 5 C 2.401163 1.511553 2.274827 1.547710 0.000000 6 C 3.422727 2.463069 1.340301 2.483586 1.512725 7 C 2.426830 1.551966 1.509362 1.503607 2.150425 8 H 2.983988 2.339597 3.423372 1.072508 2.417112 9 H 2.843357 2.253917 3.292540 2.307633 1.075467 10 H 4.337851 3.447409 2.183124 3.464027 2.302751 11 H 2.864176 2.292011 2.284864 2.245896 3.190571 12 H 4.356272 3.470692 1.071145 3.440457 3.331945 6 7 8 9 10 6 C 0.000000 7 C 2.270705 0.000000 8 H 3.433870 2.395100 0.000000 9 H 2.279758 3.194686 2.881375 0.000000 10 H 1.072269 3.329585 4.336165 2.708644 0.000000 11 H 3.292604 1.075407 2.842052 4.202184 4.325474 12 H 2.179700 2.302452 4.321369 4.321793 2.693432 11 12 11 H 0.000000 12 H 2.722989 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): 7.4264223 5.2686242 3.8847562 Leave Link 202 at Fri Apr 3 10:37:56 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 214.2708423850 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 Fri Apr 3 10:37:57 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.295D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri Apr 3 10:37:59 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 3 10:38:00 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= -231.012239448786 Leave Link 401 at Fri Apr 3 10:38:02 2009, MaxMem= 157286400 cpu: 0.5 (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 Fri Apr 3 10:38:05 2009, MaxMem= 157286400 cpu: 1.5 (Enter /apps/gaussian/g03_e01/g03/l510.exe) Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-07 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 -0.000151 CU -0.000382 UV -0.000245 TOTAL -230.633946 ITN= 1 MaxIt= 64 E= -230.6331673649 DE=-2.31D+02 Acc= 1.00D-07 Lan= 0 ITN= 2 MaxIt= 64 E= -230.6341295174 DE=-9.62D-04 Acc= 1.00D-07 Lan= 0 ITN= 3 MaxIt= 64 E= -230.6342729891 DE=-1.43D-04 Acc= 1.00D-07 Lan= 0 ITN= 4 MaxIt= 64 E= -230.6343077238 DE=-3.47D-05 Acc= 1.00D-07 Lan= 0 ITN= 5 MaxIt= 64 E= -230.6343197142 DE=-1.20D-05 Acc= 1.00D-07 Lan= 0 ITN= 6 MaxIt= 64 E= -230.6343246896 DE=-4.98D-06 Acc= 1.00D-07 Lan= 0 ITN= 7 MaxIt= 64 E= -230.6343269948 DE=-2.31D-06 Acc= 1.00D-07 Lan= 0 ITN= 8 MaxIt= 64 E= -230.6343281400 DE=-1.15D-06 Acc= 1.00D-07 Lan= 0 ITN= 9 MaxIt= 64 E= -230.6343287384 DE=-5.98D-07 Acc= 1.00D-07 Lan= 0 ITN= 10 MaxIt= 64 E= -230.6343290635 DE=-3.25D-07 Acc= 1.00D-07 Lan= 0 ITN= 11 MaxIt= 64 E= -230.6343292458 DE=-1.82D-07 Acc= 1.00D-07 Lan= 0 ITN= 12 MaxIt= 64 E= -230.6343293507 DE=-1.05D-07 Acc= 1.00D-07 Lan= 0 ITN= 13 MaxIt= 64 E= -230.6343294125 DE=-6.18D-08 Acc= 1.00D-07 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.6343294496 ( 110) 0.9640201 ( 135)-0.2092887 ( 70)-0.0856788 ( 67)-0.0629076 ( 68) 0.0579983 ( 69)-0.0506199 ( 146)-0.0501825 ( 11)-0.0480504 ( 129) 0.0210891 ( 105) 0.0209528 ( 103) 0.0191282 ( 170) 0.0179378 ( 93) 0.0170383 ( 126)-0.0152815 ( 57) 0.0150331 ( 98) 0.0142426 ( 6) 0.0136414 ( 100)-0.0133198 ( 116)-0.0132860 ( 107)-0.0124335 ( 149)-0.0119672 ( 101) 0.0115971 ( 31) 0.0115663 ( 123) 0.0113699 ( 162) 0.0112567 ( 29) 0.0106892 ( 112)-0.0105445 ( 56) 0.0102827 ( 32)-0.0098572 ( 113) 0.0097818 ( 33)-0.0079035 ( 111)-0.0073126 ( 3)-0.0068659 ( 55)-0.0067361 ( 175)-0.0042643 ( 163)-0.0039364 ( 84) 0.0037437 ( 155) 0.0035732 ( 161) 0.0034296 ( 102) 0.0032461 ( 36) 0.0031728 ( 40)-0.0027506 ( 23) 0.0027259 ( 60)-0.0027047 ( 158)-0.0026442 ( 22)-0.0026301 ( 160) 0.0023708 ( 139) 0.0023406 ( 35)-0.0022271 ( 61) 0.0022224 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.190732D+01 2 0.376268D-05 0.922904D-01 3 -0.450736D-05 -0.237239D-05 0.239833D-01 4 0.159567D-06 0.300094D-05 -0.455824D-05 0.197573D+01 5 -0.896860D-05 -0.362677D-06 0.868913D-06 -0.323437D-05 0.277775D-01 6 -0.300369D-05 -0.591467D-05 0.188213D-05 0.104377D-05 0.311637D-05 6 6 0.197290D+01 MCSCF converged. Leave Link 510 at Fri Apr 3 10:38:32 2009, MaxMem= 157286400 cpu: 25.7 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Apr 3 10:38:33 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) TWLDRV: FMTGEN WAS CALLED 482901 TIMES. Leave Link 702 at Fri Apr 3 10:38:37 2009, MaxMem= 157286400 cpu: 2.8 (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= 941235 KCalc= 0 KAssym= 585099 Leave Link 703 at Fri Apr 3 10:38:47 2009, MaxMem= 157286400 cpu: 8.2 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 1.46509613D-01 2.42017727D-01-5.42285486D-03 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000982530 0.001190801 0.000412492 2 6 0.003397424 -0.003637180 0.007281569 3 6 0.001418327 -0.000556341 0.002265097 4 6 -0.006851912 0.001953046 -0.000779655 5 6 0.000209092 -0.002088093 -0.006296015 6 6 -0.001021686 0.002435057 0.001469452 7 6 0.000239001 0.001677047 -0.002663132 8 1 0.001939372 -0.000180011 -0.001931740 9 1 0.001750831 0.000949879 0.001879934 10 1 0.000143771 -0.000701125 -0.000638428 11 1 -0.000000139 -0.000280617 -0.000208557 12 1 -0.000241552 -0.000762465 -0.000791017 ------------------------------------------------------------------- Cartesian Forces: Max 0.007281569 RMS 0.002470053 Leave Link 716 at Fri Apr 3 10:38:48 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004145222 RMS 0.001043638 Search for a local minimum. Step number 25 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 24 25 Trust test= 8.79D-01 RLast= 2.45D-01 DXMaxT set to 2.42D-01 Eigenvalues --- 0.00904 0.01129 0.01583 0.01861 0.02448 Eigenvalues --- 0.02866 0.03660 0.04022 0.06933 0.09325 Eigenvalues --- 0.11711 0.12970 0.15254 0.15985 0.16589 Eigenvalues --- 0.20037 0.20643 0.21815 0.24635 0.29421 Eigenvalues --- 0.33330 0.34775 0.35141 0.35403 0.35850 Eigenvalues --- 0.36381 0.36551 0.38249 0.46800 0.54092 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.33461199D-04. Quartic linear search produced a step of 0.09142. Iteration 1 RMS(Cart)= 0.00856817 RMS(Int)= 0.00027058 Iteration 2 RMS(Cart)= 0.00016569 RMS(Int)= 0.00017432 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00017432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02484 0.00029 -0.00023 -0.00010 -0.00033 2.02451 R2 2.72584 -0.00415 -0.00076 -0.00644 -0.00703 2.71880 R3 2.85642 -0.00353 0.00069 -0.00934 -0.00863 2.84779 R4 2.93279 -0.00212 0.00208 -0.01514 -0.01332 2.91947 R5 2.53280 0.00134 0.00142 0.00057 0.00193 2.53473 R6 2.85228 -0.00002 -0.00160 0.00347 0.00187 2.85415 R7 2.02417 0.00078 -0.00101 -0.00025 -0.00126 2.02291 R8 2.84140 0.00062 0.00177 0.00244 0.00437 2.84578 R9 2.02675 -0.00033 0.00000 -0.00141 -0.00142 2.02533 R10 2.85864 -0.00042 -0.00225 -0.00311 -0.00540 2.85324 R11 2.03234 -0.00002 -0.00065 -0.00207 -0.00272 2.02962 R12 2.02629 -0.00004 -0.00001 0.00002 0.00001 2.02630 R13 2.03222 0.00012 0.00025 0.00034 0.00058 2.03281 A1 2.36359 0.00016 0.00092 -0.00178 -0.00103 2.36256 A2 2.37478 -0.00035 0.00066 -0.01280 -0.01228 2.36250 A3 2.34817 -0.00024 -0.00038 0.00480 0.00449 2.35266 A4 1.10204 -0.00127 -0.00011 0.00364 0.00363 1.10567 A5 1.55608 0.00059 -0.00044 0.00778 0.00739 1.56347 A6 1.84139 -0.00108 0.00042 -0.00050 -0.00012 1.84127 A7 2.25163 0.00039 -0.00021 -0.00054 -0.00098 2.25066 A8 2.18965 0.00071 -0.00011 0.00194 0.00160 2.19126 A9 2.38163 -0.00137 -0.00257 -0.01684 -0.02011 2.36152 A10 2.37603 -0.00050 -0.00410 -0.01393 -0.01872 2.35732 A11 1.90350 0.00105 -0.00075 0.00462 0.00372 1.90722 A12 2.09905 -0.00081 -0.00070 0.00690 0.00581 2.10486 A13 2.13952 0.00050 0.00011 0.01107 0.01083 2.15034 A14 1.84297 -0.00037 -0.00018 -0.00017 -0.00034 1.84263 A15 2.25640 -0.00063 -0.00026 -0.00402 -0.00441 2.25200 A16 2.18310 0.00100 0.00038 0.00496 0.00521 2.18832 A17 1.88801 0.00094 -0.00166 0.00261 0.00091 1.88892 A18 2.10106 -0.00055 0.00162 -0.00223 -0.00052 2.10054 A19 1.91800 -0.00114 0.00131 -0.00734 -0.00595 1.91205 A20 2.15332 0.00011 -0.00030 0.00329 0.00291 2.15623 A21 2.09787 0.00121 -0.00030 0.00151 0.00116 2.09903 D1 0.09519 -0.00213 -0.00609 -0.04140 -0.04733 0.04786 D2 -2.16509 -0.00052 -0.00709 -0.02597 -0.03278 -2.19787 D3 2.29287 0.00071 -0.00459 0.01050 0.00592 2.29879 D4 -0.31591 -0.00077 -0.00226 -0.03152 -0.03375 -0.34967 D5 -1.74417 -0.00030 -0.00323 0.00894 0.00559 -1.73858 D6 1.93023 -0.00178 -0.00091 -0.03308 -0.03409 1.89615 D7 -0.75634 0.00068 -0.00254 0.01199 0.00947 -0.74688 D8 2.91806 -0.00079 -0.00022 -0.03003 -0.03020 2.88786 D9 -2.30042 -0.00080 0.00399 -0.00851 -0.00441 -2.30484 D10 0.31287 0.00013 0.00321 -0.00103 0.00221 0.31509 D11 0.75125 -0.00079 0.00208 -0.01159 -0.00948 0.74177 D12 -2.91864 0.00014 0.00130 -0.00411 -0.00285 -2.92149 D13 -0.00193 -0.00019 -0.00002 0.00275 0.00273 0.00080 D14 -3.10410 -0.00044 0.00502 -0.01879 -0.01371 -3.11780 D15 3.10644 0.00042 0.00234 0.03221 0.03449 3.14093 D16 0.00427 0.00017 0.00738 0.01067 0.01805 0.02233 D17 -0.51955 0.00107 -0.00133 0.00665 0.00530 -0.51425 D18 0.52526 -0.00034 -0.00254 0.00600 0.00346 0.52873 D19 -3.11345 0.00034 -0.00119 0.00095 -0.00029 -3.11374 D20 2.65373 0.00049 -0.00357 -0.02140 -0.02500 2.62874 D21 -2.58463 -0.00091 -0.00479 -0.02205 -0.02683 -2.61147 D22 0.05984 -0.00024 -0.00344 -0.02710 -0.03058 0.02926 D23 2.27514 0.00077 0.00757 0.02547 0.03278 2.30793 D24 -0.38758 0.00045 0.00628 0.02963 0.03572 -0.35185 D25 0.54158 -0.00042 0.00186 -0.01270 -0.01088 0.53070 D26 -2.63730 -0.00023 -0.00290 0.00742 0.00451 -2.63280 D27 3.13553 0.00062 -0.00082 0.02889 0.02812 -3.11953 D28 -0.04335 0.00082 -0.00558 0.04901 0.04351 0.00016 Item Value Threshold Converged? Maximum Force 0.004145 0.000450 NO RMS Force 0.001044 0.000300 NO Maximum Displacement 0.032618 0.001800 NO RMS Displacement 0.008634 0.001200 NO Predicted change in Energy=-2.781014D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Apr 3 10:38:49 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 0.478392 1.595539 -1.638323 2 6 0 0.296059 0.898821 -0.845178 3 6 0 -0.091676 -1.446008 -0.153030 4 6 0 0.701684 0.784416 0.530439 5 6 0 -0.800107 0.689804 0.167610 6 6 0 -1.200145 -0.766082 0.175820 7 6 0 0.977677 -0.399382 -0.358518 8 1 0 1.284971 1.379195 1.204740 9 1 0 -1.476464 1.487030 0.413601 10 1 0 -2.174270 -1.140918 0.421483 11 1 0 1.984979 -0.629543 -0.657737 12 1 0 0.043900 -2.502871 -0.255906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.071327 0.000000 3 C 3.432504 2.475404 0.000000 4 C 2.326222 1.438729 2.464009 0.000000 5 C 2.390881 1.506986 2.272966 1.547893 0.000000 6 C 3.418458 2.460277 1.341322 2.479265 1.509868 7 C 2.422168 1.544918 1.510353 1.505920 2.150268 8 H 2.963171 2.326128 3.423516 1.071759 2.428672 9 H 2.836129 2.252188 3.292631 2.291647 1.074030 10 H 4.332161 3.444922 2.181821 3.462643 2.303111 11 H 2.860480 2.285494 2.287758 2.248975 3.190388 12 H 4.347049 3.461551 1.070479 3.443440 3.329398 6 7 8 9 10 6 C 0.000000 7 C 2.272201 0.000000 8 H 3.440449 2.387789 0.000000 9 H 2.282412 3.190223 2.874553 0.000000 10 H 1.072274 3.330623 4.350955 2.719027 0.000000 11 H 3.295220 1.075715 2.827341 4.196336 4.327305 12 H 2.179558 2.303723 4.329455 4.321928 2.689619 11 12 11 H 0.000000 12 H 2.727382 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): 7.4430116 5.2811833 3.8886765 Leave Link 202 at Fri Apr 3 10:38:50 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 214.4669326441 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 Fri Apr 3 10:38:52 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.286D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri Apr 3 10:38:53 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 3 10:38:55 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= -231.013505296708 Leave Link 401 at Fri Apr 3 10:38:57 2009, MaxMem= 157286400 cpu: 0.5 (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 Fri Apr 3 10:39:00 2009, MaxMem= 157286400 cpu: 1.4 (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-07 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 -0.000026 CU -0.000085 UV -0.000052 TOTAL -230.634579 ITN= 1 MaxIt= 64 E= -230.6344152933 DE=-2.31D+02 Acc= 1.00D-07 Lan= 0 ITN= 2 MaxIt= 64 E= -230.6346150955 DE=-2.00D-04 Acc= 1.00D-07 Lan= 0 ITN= 3 MaxIt= 64 E= -230.6346379523 DE=-2.29D-05 Acc= 1.00D-07 Lan= 0 ITN= 4 MaxIt= 64 E= -230.6346452720 DE=-7.32D-06 Acc= 1.00D-07 Lan= 0 ITN= 5 MaxIt= 64 E= -230.6346473957 DE=-2.12D-06 Acc= 1.00D-07 Lan= 0 ITN= 6 MaxIt= 64 E= -230.6346483235 DE=-9.28D-07 Acc= 1.00D-07 Lan= 0 ITN= 7 MaxIt= 64 E= -230.6346488141 DE=-4.91D-07 Acc= 1.00D-07 Lan= 0 ITN= 8 MaxIt= 64 E= -230.6346490987 DE=-2.85D-07 Acc= 1.00D-07 Lan= 0 ITN= 9 MaxIt= 64 E= -230.6346492743 DE=-1.76D-07 Acc= 1.00D-07 Lan= 0 ITN= 10 MaxIt= 64 E= -230.6346493873 DE=-1.13D-07 Acc= 1.00D-07 Lan= 0 ITN= 11 MaxIt= 64 E= -230.6346494623 DE=-7.49D-08 Acc= 1.00D-07 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.6346495129 ( 110) 0.9640579 ( 135)-0.2096114 ( 70)-0.0859065 ( 67)-0.0624391 ( 68) 0.0581455 ( 146)-0.0502978 ( 69)-0.0499551 ( 11)-0.0481502 ( 129) 0.0210173 ( 105) 0.0209516 ( 103) 0.0192075 ( 170) 0.0178870 ( 93) 0.0168597 ( 57) 0.0152663 ( 126)-0.0151627 ( 98) 0.0141577 ( 6) 0.0138458 ( 116)-0.0134572 ( 100)-0.0133676 ( 107)-0.0123396 ( 149)-0.0120640 ( 101) 0.0114634 ( 31) 0.0114625 ( 123) 0.0113462 ( 162) 0.0112947 ( 29) 0.0107307 ( 56) 0.0103910 ( 113) 0.0099026 ( 112) 0.0079064 ( 32) 0.0074922 ( 3)-0.0069583 ( 55)-0.0068735 ( 33) 0.0056071 ( 111) 0.0052263 ( 175)-0.0042448 ( 163)-0.0039662 ( 84) 0.0037108 ( 161) 0.0034364 ( 102) 0.0032679 ( 36) 0.0032279 ( 40)-0.0027741 ( 60)-0.0026839 ( 22)-0.0026523 ( 158)-0.0026363 ( 155)-0.0024006 ( 160) 0.0023850 ( 35)-0.0022397 ( 115) 0.0021687 ( 64)-0.0020594 ( 23)-0.0020468 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.190707D+01 2 0.162141D-05 0.925543D-01 3 0.415726D-05 -0.126999D-05 0.237588D-01 4 -0.132945D-06 0.214856D-06 -0.322400D-05 0.197595D+01 5 -0.591855D-05 -0.806254D-06 0.110404D-05 -0.590237D-05 0.275737D-01 6 0.456780D-05 0.866526D-06 0.370200D-05 0.877788D-06 0.252755D-05 6 6 0.197308D+01 MCSCF converged. Leave Link 510 at Fri Apr 3 10:39:23 2009, MaxMem= 157286400 cpu: 21.6 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Apr 3 10:39:24 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) TWLDRV: FMTGEN WAS CALLED 483578 TIMES. Leave Link 702 at Fri Apr 3 10:39:28 2009, MaxMem= 157286400 cpu: 2.8 (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= 941370 KCalc= 0 KAssym= 584439 Leave Link 703 at Fri Apr 3 10:39:38 2009, MaxMem= 157286400 cpu: 8.2 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 1.45532624D-01 2.46262368D-01-1.92541286D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000350196 0.001046763 0.000116165 2 6 0.001136387 -0.000745985 0.002247832 3 6 0.000727788 0.000573193 0.000981954 4 6 -0.002354726 0.000301530 -0.001727649 5 6 0.001640302 -0.000715462 -0.000580785 6 6 -0.000855741 0.000214865 0.000249148 7 6 0.000083704 0.000143328 -0.000954126 8 1 0.000455644 0.000175683 -0.000201396 9 1 -0.000355974 0.000998818 0.000292962 10 1 0.000091181 -0.000276247 -0.000417493 11 1 -0.000286267 -0.000433847 0.000048759 12 1 0.000067898 -0.001282638 -0.000055371 ------------------------------------------------------------------- Cartesian Forces: Max 0.002354726 RMS 0.000875073 Leave Link 716 at Fri Apr 3 10:39:39 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002200015 RMS 0.000497322 Search for a local minimum. Step number 26 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 24 25 26 Trust test= 1.15D+00 RLast= 1.33D-01 DXMaxT set to 3.42D-01 Eigenvalues --- 0.00924 0.01061 0.01579 0.01833 0.02625 Eigenvalues --- 0.02840 0.03720 0.03950 0.07006 0.09193 Eigenvalues --- 0.11997 0.12869 0.15021 0.16016 0.16790 Eigenvalues --- 0.20190 0.20739 0.21598 0.24149 0.29618 Eigenvalues --- 0.32957 0.34346 0.35025 0.35403 0.35799 Eigenvalues --- 0.36376 0.36544 0.38000 0.47249 0.53396 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.89298346D-05. Quartic linear search produced a step of 0.17683. Iteration 1 RMS(Cart)= 0.00521681 RMS(Int)= 0.00006033 Iteration 2 RMS(Cart)= 0.00003029 RMS(Int)= 0.00004607 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02451 0.00054 -0.00006 0.00212 0.00206 2.02658 R2 2.71880 -0.00220 -0.00124 -0.00741 -0.00861 2.71019 R3 2.84779 -0.00078 -0.00153 -0.00158 -0.00310 2.84469 R4 2.91947 0.00012 -0.00236 0.00398 0.00156 2.92104 R5 2.53473 0.00048 0.00034 0.00253 0.00285 2.53758 R6 2.85415 -0.00003 0.00033 -0.00226 -0.00193 2.85222 R7 2.02291 0.00128 -0.00022 0.00509 0.00487 2.02778 R8 2.84578 0.00019 0.00077 0.00320 0.00402 2.84979 R9 2.02533 0.00022 -0.00025 0.00117 0.00092 2.02625 R10 2.85324 0.00060 -0.00095 0.00160 0.00063 2.85387 R11 2.02962 0.00103 -0.00048 0.00483 0.00435 2.03397 R12 2.02630 -0.00008 0.00000 -0.00034 -0.00034 2.02597 R13 2.03281 -0.00019 0.00010 -0.00071 -0.00061 2.03220 A1 2.36256 0.00012 -0.00018 -0.00698 -0.00722 2.35533 A2 2.36250 -0.00022 -0.00217 -0.00208 -0.00434 2.35816 A3 2.35266 0.00044 0.00079 0.00472 0.00554 2.35820 A4 1.10567 -0.00071 0.00064 -0.00378 -0.00315 1.10252 A5 1.56347 -0.00021 0.00131 -0.00154 -0.00023 1.56324 A6 1.84127 -0.00038 -0.00002 -0.00020 -0.00025 1.84102 A7 2.25066 0.00008 -0.00017 -0.00047 -0.00070 2.24995 A8 2.19126 0.00030 0.00028 0.00068 0.00090 2.19216 A9 2.36152 -0.00076 -0.00356 -0.00563 -0.00935 2.35217 A10 2.35732 0.00000 -0.00331 -0.00472 -0.00822 2.34910 A11 1.90722 0.00043 0.00066 0.00178 0.00241 1.90963 A12 2.10486 -0.00055 0.00103 -0.00732 -0.00635 2.09852 A13 2.15034 0.00016 0.00191 -0.00019 0.00165 2.15199 A14 1.84263 -0.00018 -0.00006 -0.00116 -0.00122 1.84141 A15 2.25200 -0.00026 -0.00078 -0.00277 -0.00356 2.24843 A16 2.18832 0.00044 0.00092 0.00385 0.00476 2.19307 A17 1.88892 0.00069 0.00016 0.00349 0.00364 1.89256 A18 2.10054 0.00005 -0.00009 0.00590 0.00581 2.10635 A19 1.91205 -0.00024 -0.00105 -0.00330 -0.00432 1.90773 A20 2.15623 -0.00043 0.00051 -0.00435 -0.00389 2.15234 A21 2.09903 0.00070 0.00021 0.00361 0.00379 2.10282 D1 0.04786 -0.00072 -0.00837 -0.01345 -0.02175 0.02612 D2 -2.19787 0.00022 -0.00580 -0.00592 -0.01167 -2.20954 D3 2.29879 0.00030 0.00105 0.01229 0.01329 2.31208 D4 -0.34967 0.00014 -0.00597 0.02278 0.01678 -0.33289 D5 -1.73858 -0.00021 0.00099 -0.00145 -0.00049 -1.73907 D6 1.89615 -0.00037 -0.00603 0.00905 0.00300 1.89915 D7 -0.74688 0.00022 0.00167 0.00033 0.00201 -0.74486 D8 2.88786 0.00006 -0.00534 0.01083 0.00550 2.89335 D9 -2.30484 -0.00034 -0.00078 -0.01526 -0.01608 -2.32091 D10 0.31509 0.00006 0.00039 -0.00813 -0.00774 0.30735 D11 0.74177 -0.00033 -0.00168 -0.00407 -0.00575 0.73603 D12 -2.92149 0.00007 -0.00050 0.00306 0.00260 -2.91889 D13 0.00080 -0.00044 0.00048 -0.00709 -0.00660 -0.00580 D14 -3.11780 -0.00028 -0.00242 -0.00310 -0.00551 -3.12331 D15 3.14093 -0.00023 0.00610 -0.00074 0.00535 -3.13690 D16 0.02233 -0.00007 0.00319 0.00326 0.00644 0.02877 D17 -0.51425 0.00062 0.00094 0.00781 0.00874 -0.50551 D18 0.52873 -0.00027 0.00061 0.00342 0.00403 0.53276 D19 -3.11374 0.00001 -0.00005 -0.00348 -0.00352 -3.11726 D20 2.62874 0.00041 -0.00442 0.00174 -0.00269 2.62604 D21 -2.61147 -0.00047 -0.00474 -0.00265 -0.00741 -2.61887 D22 0.02926 -0.00019 -0.00541 -0.00955 -0.01496 0.01430 D23 2.30793 -0.00008 0.00580 0.00130 0.00702 2.31494 D24 -0.35185 0.00002 0.00632 0.01050 0.01678 -0.33507 D25 0.53070 0.00031 -0.00192 0.00576 0.00382 0.53452 D26 -2.63280 0.00015 0.00080 0.00184 0.00264 -2.63016 D27 -3.11953 0.00023 0.00497 -0.00747 -0.00251 -3.12204 D28 0.00016 0.00008 0.00769 -0.01139 -0.00369 -0.00353 Item Value Threshold Converged? Maximum Force 0.002200 0.000450 NO RMS Force 0.000497 0.000300 NO Maximum Displacement 0.021584 0.001800 NO RMS Displacement 0.005225 0.001200 NO Predicted change in Energy=-5.200237D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Apr 3 10:39:42 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 0.478677 1.606961 -1.629227 2 6 0 0.295954 0.900066 -0.843738 3 6 0 -0.089882 -1.447501 -0.148715 4 6 0 0.696491 0.784147 0.528480 5 6 0 -0.798549 0.689225 0.168031 6 6 0 -1.200512 -0.766476 0.176698 7 6 0 0.976801 -0.400975 -0.360965 8 1 0 1.286703 1.380805 1.195832 9 1 0 -1.475365 1.490605 0.409282 10 1 0 -2.173726 -1.144601 0.420145 11 1 0 1.983976 -0.635432 -0.656085 12 1 0 0.044433 -2.506823 -0.254736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.072418 0.000000 3 C 3.441644 2.478507 0.000000 4 C 2.319518 1.434172 2.461143 0.000000 5 C 2.388238 1.505346 2.273353 1.540804 0.000000 6 C 3.422608 2.461313 1.342828 2.475238 1.510204 7 C 2.426607 1.545746 1.509330 1.508045 2.149474 8 H 2.947034 2.317874 3.420834 1.072245 2.425476 9 H 2.826188 2.248637 3.295965 2.286974 1.076332 10 H 4.336618 3.446358 2.181228 3.459762 2.305990 11 H 2.870759 2.289626 2.284243 2.253002 3.190036 12 H 4.359015 3.466566 1.073054 3.445155 3.332277 6 7 8 9 10 6 C 0.000000 7 C 2.272303 0.000000 8 H 3.440303 2.386294 0.000000 9 H 2.285618 3.191312 2.873976 0.000000 10 H 1.072096 3.330004 4.353611 2.726194 0.000000 11 H 3.294187 1.075392 2.825066 4.197866 4.324813 12 H 2.182849 2.305469 4.331401 4.327832 2.689115 11 12 11 H 0.000000 12 H 2.724888 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): 7.4559491 5.2850979 3.8867914 Leave Link 202 at Fri Apr 3 10:39:43 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 214.5388751618 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 Fri Apr 3 10:39:44 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.293D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri Apr 3 10:39:46 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 3 10:39:47 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= -231.013945118713 Leave Link 401 at Fri Apr 3 10:39:49 2009, MaxMem= 157286400 cpu: 0.4 (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 Fri Apr 3 10:39:51 2009, MaxMem= 157286400 cpu: 1.5 (Enter /apps/gaussian/g03_e01/g03/l510.exe) Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-07 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 -0.000006 CU -0.000025 UV -0.000014 TOTAL -230.634650 ITN= 1 MaxIt= 64 E= -230.6346046318 DE=-2.31D+02 Acc= 1.00D-07 Lan= 0 ITN= 2 MaxIt= 64 E= -230.6346600747 DE=-5.54D-05 Acc= 1.00D-07 Lan= 0 ITN= 3 MaxIt= 64 E= -230.6346672484 DE=-7.17D-06 Acc= 1.00D-07 Lan= 0 ITN= 4 MaxIt= 64 E= -230.6346690505 DE=-1.80D-06 Acc= 1.00D-07 Lan= 0 ITN= 5 MaxIt= 64 E= -230.6346696843 DE=-6.34D-07 Acc= 1.00D-07 Lan= 0 ITN= 6 MaxIt= 64 E= -230.6346699585 DE=-2.74D-07 Acc= 1.00D-07 Lan= 0 ITN= 7 MaxIt= 64 E= -230.6346700948 DE=-1.36D-07 Acc= 1.00D-07 Lan= 0 ITN= 8 MaxIt= 64 E= -230.6346701695 DE=-7.47D-08 Acc= 1.00D-07 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.6346702134 ( 110) 0.9640552 ( 135)-0.2101065 ( 70)-0.0852727 ( 67)-0.0625299 ( 68) 0.0576051 ( 69)-0.0499249 ( 146)-0.0498722 ( 11)-0.0478318 ( 105) 0.0210230 ( 129) 0.0208148 ( 103) 0.0191006 ( 170) 0.0176866 ( 93) 0.0165849 ( 57) 0.0150460 ( 126)-0.0150144 ( 98) 0.0142134 ( 6) 0.0136775 ( 116)-0.0134115 ( 100)-0.0132735 ( 107)-0.0123563 ( 149)-0.0118417 ( 101) 0.0114710 ( 31) 0.0113828 ( 162) 0.0112183 ( 123) 0.0111608 ( 29) 0.0106798 ( 56) 0.0102771 ( 113) 0.0098049 ( 112)-0.0094427 ( 32)-0.0088901 ( 33)-0.0071985 ( 3)-0.0069378 ( 111)-0.0067274 ( 55)-0.0066631 ( 175)-0.0042100 ( 163)-0.0039503 ( 84) 0.0036625 ( 161) 0.0034498 ( 102) 0.0032617 ( 36) 0.0032161 ( 155) 0.0030985 ( 40)-0.0027390 ( 60)-0.0026689 ( 22)-0.0026088 ( 158)-0.0025787 ( 160) 0.0023823 ( 23) 0.0023723 ( 35)-0.0022471 ( 115) 0.0021555 ( 139) 0.0021073 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.190671D+01 2 0.229473D-06 0.929257D-01 3 0.772185D-05 -0.135261D-05 0.235669D-01 4 -0.416203D-06 -0.576072D-06 0.376196D-05 0.197617D+01 5 -0.186953D-04 0.815844D-06 -0.102263D-05 -0.137585D-04 0.273923D-01 6 0.350393D-05 -0.273234D-05 -0.171468D-05 -0.116697D-05 0.248865D-05 6 6 0.197324D+01 MCSCF converged. Leave Link 510 at Fri Apr 3 10:40:09 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 Fri Apr 3 10:40:10 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) TWLDRV: FMTGEN WAS CALLED 483756 TIMES. Leave Link 702 at Fri Apr 3 10:40:15 2009, MaxMem= 157286400 cpu: 2.8 (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= 942107 KCalc= 0 KAssym= 584752 Leave Link 703 at Fri Apr 3 10:40:24 2009, MaxMem= 157286400 cpu: 8.2 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 1.47468817D-01 2.49485603D-01-2.01400800D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000487582 0.000012784 0.000303897 2 6 0.000989812 -0.000777424 -0.002058495 3 6 -0.001111672 -0.000119310 0.000105308 4 6 0.002672533 -0.000045210 0.001164027 5 6 -0.002790542 0.000602614 -0.000212588 6 6 0.000692934 -0.000948897 0.000063455 7 6 0.000032472 0.000840556 0.000286019 8 1 -0.000283156 -0.000072920 0.000166434 9 1 0.000523130 -0.000545721 0.000305987 10 1 -0.000142224 0.000117498 -0.000276276 11 1 0.000008682 0.000217029 -0.000028870 12 1 -0.000104386 0.000719003 0.000181102 ------------------------------------------------------------------- Cartesian Forces: Max 0.002790542 RMS 0.000878432 Leave Link 716 at Fri Apr 3 10:40:25 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001633260 RMS 0.000533104 Search for a local minimum. Step number 27 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 24 25 26 27 Trust test= 3.98D-01 RLast= 5.47D-02 DXMaxT set to 3.42D-01 Eigenvalues --- 0.00961 0.01095 0.01525 0.01854 0.02247 Eigenvalues --- 0.02828 0.03636 0.03772 0.06948 0.09665 Eigenvalues --- 0.11889 0.12893 0.15170 0.16015 0.17702 Eigenvalues --- 0.20260 0.20753 0.22399 0.24763 0.29779 Eigenvalues --- 0.34076 0.34931 0.35400 0.35642 0.36366 Eigenvalues --- 0.36504 0.37303 0.38556 0.49521 0.64394 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.23626786D-05. Quartic linear search produced a step of -0.37417. Iteration 1 RMS(Cart)= 0.00255010 RMS(Int)= 0.00001278 Iteration 2 RMS(Cart)= 0.00000757 RMS(Int)= 0.00001046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02658 -0.00030 -0.00077 0.00007 -0.00070 2.02587 R2 2.71019 0.00159 0.00322 0.00024 0.00345 2.71364 R3 2.84469 0.00162 0.00116 -0.00022 0.00095 2.84564 R4 2.92104 -0.00012 -0.00059 -0.00295 -0.00353 2.91751 R5 2.53758 -0.00081 -0.00106 -0.00081 -0.00187 2.53571 R6 2.85222 0.00075 0.00072 0.00175 0.00247 2.85469 R7 2.02778 -0.00074 -0.00182 0.00002 -0.00180 2.02598 R8 2.84979 -0.00052 -0.00150 -0.00032 -0.00183 2.84797 R9 2.02625 -0.00009 -0.00034 -0.00008 -0.00043 2.02582 R10 2.85387 -0.00004 -0.00024 0.00022 -0.00001 2.85386 R11 2.03397 -0.00067 -0.00163 -0.00042 -0.00204 2.03193 R12 2.02597 0.00002 0.00013 -0.00002 0.00011 2.02607 R13 2.03220 -0.00003 0.00023 -0.00028 -0.00005 2.03214 A1 2.35533 -0.00067 0.00270 -0.00254 0.00018 2.35551 A2 2.35816 -0.00077 0.00162 -0.00587 -0.00422 2.35394 A3 2.35820 0.00052 -0.00207 0.00487 0.00279 2.36099 A4 1.10252 0.00163 0.00118 0.00181 0.00299 1.10552 A5 1.56324 0.00023 0.00008 0.00116 0.00125 1.56449 A6 1.84102 0.00076 0.00009 0.00048 0.00058 1.84161 A7 2.24995 -0.00042 0.00026 -0.00077 -0.00050 2.24945 A8 2.19216 -0.00034 -0.00034 0.00023 -0.00010 2.19206 A9 2.35217 0.00081 0.00350 -0.00193 0.00160 2.35377 A10 2.34910 0.00042 0.00308 -0.00116 0.00194 2.35104 A11 1.90963 -0.00037 -0.00090 0.00035 -0.00055 1.90908 A12 2.09852 0.00042 0.00237 0.00134 0.00369 2.10221 A13 2.15199 0.00001 -0.00062 0.00166 0.00103 2.15302 A14 1.84141 0.00002 0.00046 -0.00034 0.00011 1.84152 A15 2.24843 0.00011 0.00133 -0.00081 0.00051 2.24895 A16 2.19307 -0.00013 -0.00178 0.00131 -0.00048 2.19259 A17 1.89256 -0.00066 -0.00136 0.00056 -0.00081 1.89175 A18 2.10635 0.00022 -0.00218 -0.00057 -0.00274 2.10361 A19 1.90773 0.00073 0.00162 -0.00077 0.00084 1.90857 A20 2.15234 0.00024 0.00145 -0.00036 0.00110 2.15344 A21 2.10282 -0.00106 -0.00142 0.00102 -0.00039 2.10243 D1 0.02612 0.00015 0.00814 -0.01017 -0.00205 0.02407 D2 -2.20954 -0.00008 0.00437 -0.00305 0.00131 -2.20823 D3 2.31208 -0.00026 -0.00497 0.00356 -0.00139 2.31070 D4 -0.33289 -0.00035 -0.00628 -0.00311 -0.00937 -0.34226 D5 -1.73907 0.00010 0.00018 0.00070 0.00089 -1.73818 D6 1.89915 0.00002 -0.00112 -0.00597 -0.00710 1.89205 D7 -0.74486 -0.00007 -0.00075 0.00118 0.00042 -0.74444 D8 2.89335 -0.00015 -0.00206 -0.00550 -0.00757 2.88579 D9 -2.32091 0.00012 0.00602 -0.00418 0.00186 -2.31905 D10 0.30735 -0.00018 0.00289 -0.00492 -0.00201 0.30534 D11 0.73603 -0.00018 0.00215 -0.00271 -0.00055 0.73547 D12 -2.91889 -0.00048 -0.00097 -0.00345 -0.00443 -2.92333 D13 -0.00580 0.00004 0.00247 -0.00200 0.00046 -0.00534 D14 -3.12331 -0.00020 0.00206 -0.00936 -0.00730 -3.13062 D15 -3.13690 0.00017 -0.00200 0.00445 0.00245 -3.13445 D16 0.02877 -0.00007 -0.00241 -0.00291 -0.00531 0.02345 D17 -0.50551 -0.00015 -0.00327 0.00303 -0.00024 -0.50576 D18 0.53276 0.00064 -0.00151 0.00377 0.00227 0.53503 D19 -3.11726 0.00017 0.00132 0.00386 0.00517 -3.11208 D20 2.62604 -0.00028 0.00101 -0.00316 -0.00215 2.62389 D21 -2.61887 0.00051 0.00277 -0.00241 0.00036 -2.61851 D22 0.01430 0.00005 0.00560 -0.00233 0.00326 0.01756 D23 2.31494 0.00011 -0.00263 0.00257 -0.00004 2.31491 D24 -0.33507 0.00014 -0.00628 0.00295 -0.00333 -0.33840 D25 0.53452 -0.00023 -0.00143 -0.00003 -0.00146 0.53306 D26 -2.63016 0.00001 -0.00099 0.00699 0.00600 -2.62416 D27 -3.12204 -0.00001 0.00094 0.00676 0.00770 -3.11434 D28 -0.00353 0.00023 0.00138 0.01378 0.01516 0.01162 Item Value Threshold Converged? Maximum Force 0.001633 0.000450 NO RMS Force 0.000533 0.000300 NO Maximum Displacement 0.011212 0.001800 NO RMS Displacement 0.002551 0.001200 NO Predicted change in Energy=-2.335657D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Apr 3 10:40:27 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 0.476048 1.604728 -1.630114 2 6 0 0.296643 0.898208 -0.844032 3 6 0 -0.090329 -1.447228 -0.146689 4 6 0 0.699413 0.784612 0.529636 5 6 0 -0.800001 0.688979 0.166496 6 6 0 -1.200791 -0.767029 0.176939 7 6 0 0.977411 -0.400019 -0.359550 8 1 0 1.289153 1.381759 1.196606 9 1 0 -1.474257 1.489613 0.412520 10 1 0 -2.175758 -1.144721 0.414211 11 1 0 1.983821 -0.633290 -0.658099 12 1 0 0.043648 -2.505609 -0.252923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.072046 0.000000 3 C 3.440315 2.477318 0.000000 4 C 2.320992 1.435999 2.462157 0.000000 5 C 2.386359 1.505846 2.272685 1.545723 0.000000 6 C 3.420886 2.461240 1.341839 2.478459 1.510198 7 C 2.425842 1.543879 1.510638 1.507078 2.149845 8 H 2.949780 2.320151 3.422072 1.072020 2.430152 9 H 2.826534 2.250505 3.294391 2.288140 1.075251 10 H 4.332530 3.445214 2.180627 3.464427 2.305759 11 H 2.868260 2.286182 2.286074 2.251858 3.190301 12 H 4.356431 3.464013 1.072104 3.444994 3.330623 6 7 8 9 10 6 C 0.000000 7 C 2.273122 0.000000 8 H 3.443375 2.386113 0.000000 9 H 2.285326 3.190216 2.874519 0.000000 10 H 1.072152 3.331030 4.358997 2.726137 0.000000 11 H 3.294986 1.075364 2.825405 4.196576 4.325911 12 H 2.180842 2.305817 4.331749 4.325350 2.687536 11 12 11 H 0.000000 12 H 2.726539 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): 7.4533492 5.2810530 3.8861399 Leave Link 202 at Fri Apr 3 10:40:28 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 214.4954525439 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 Fri Apr 3 10:40:29 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.291D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri Apr 3 10:40:30 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 3 10:40:32 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 Fri Apr 3 10:40:33 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 PRIMARY BASIS FUNCTION= 1 2 3 1 2 3 2 SYMMETRY TYPE = 1 1 2 3 1 2 4 3 SYMMETRY TYPE = 1 1 2 4 1 2 4 4 SYMMETRY TYPE = 1 1 2 3 1 3 4 5 SYMMETRY TYPE = 1 1 2 3 1 2 5 6 SYMMETRY TYPE = 1 1 2 4 1 3 4 7 SYMMETRY TYPE = 1 1 2 4 1 2 5 8 SYMMETRY TYPE = 1 1 2 3 2 3 4 9 SYMMETRY TYPE = 1 1 2 3 1 3 5 10 SYMMETRY TYPE = 1 1 2 3 1 2 6 11 SYMMETRY TYPE = 1 1 3 4 1 3 4 12 SYMMETRY TYPE = 1 1 2 4 2 3 4 13 SYMMETRY TYPE = 1 1 2 4 1 3 5 14 SYMMETRY TYPE = 1 1 2 5 1 2 5 15 SYMMETRY TYPE = 1 1 2 4 1 2 6 16 SYMMETRY TYPE = 1 1 2 3 2 3 5 17 SYMMETRY TYPE = 1 1 2 3 1 4 5 18 SYMMETRY TYPE = 1 1 2 3 1 3 6 19 SYMMETRY TYPE = 1 1 3 4 2 3 4 20 SYMMETRY TYPE = 1 1 3 4 1 3 5 21 SYMMETRY TYPE = 1 1 2 4 2 3 5 22 SYMMETRY TYPE = 1 1 2 5 1 3 5 23 SYMMETRY TYPE = 1 1 2 4 1 4 5 24 SYMMETRY TYPE = 1 1 2 4 1 3 6 25 SYMMETRY TYPE = 1 1 2 5 1 2 6 26 SYMMETRY TYPE = 1 1 2 3 2 4 5 27 SYMMETRY TYPE = 1 1 2 3 2 3 6 28 SYMMETRY TYPE = 1 1 2 3 1 4 6 29 SYMMETRY TYPE = 1 2 3 4 2 3 4 30 SYMMETRY TYPE = 1 1 3 4 2 3 5 31 SYMMETRY TYPE = 1 1 3 5 1 3 5 32 SYMMETRY TYPE = 1 1 3 4 1 4 5 33 SYMMETRY TYPE = 1 1 3 4 1 3 6 34 SYMMETRY TYPE = 1 1 2 5 2 3 5 35 SYMMETRY TYPE = 1 1 2 4 2 4 5 36 SYMMETRY TYPE = 1 1 2 4 2 3 6 37 SYMMETRY TYPE = 1 1 2 5 1 4 5 38 SYMMETRY TYPE = 1 1 2 5 1 3 6 39 SYMMETRY TYPE = 1 1 2 4 1 4 6 40 SYMMETRY TYPE = 1 1 2 6 1 2 6 41 SYMMETRY TYPE = 1 1 2 3 3 4 5 42 SYMMETRY TYPE = 1 1 2 3 2 4 6 43 SYMMETRY TYPE = 1 1 2 3 1 5 6 44 SYMMETRY TYPE = 1 2 3 4 2 3 5 45 SYMMETRY TYPE = 1 1 3 5 2 3 5 46 SYMMETRY TYPE = 1 1 3 4 2 4 5 47 SYMMETRY TYPE = 1 1 3 4 2 3 6 48 SYMMETRY TYPE = 1 1 3 5 1 4 5 49 SYMMETRY TYPE = 1 1 3 5 1 3 6 50 SYMMETRY TYPE = 1 1 3 4 1 4 6 51 SYMMETRY TYPE = 1 1 2 5 2 4 5 52 SYMMETRY TYPE = 1 1 2 5 2 3 6 53 SYMMETRY TYPE = 1 1 2 4 3 4 5 54 SYMMETRY TYPE = 1 1 2 4 2 4 6 55 SYMMETRY TYPE = 1 1 2 5 1 4 6 56 SYMMETRY TYPE = 1 1 2 6 1 3 6 57 SYMMETRY TYPE = 1 1 2 4 1 5 6 58 SYMMETRY TYPE = 1 1 2 3 3 4 6 59 SYMMETRY TYPE = 1 1 2 3 2 5 6 60 SYMMETRY TYPE = 1 2 3 5 2 3 5 61 SYMMETRY TYPE = 1 2 3 4 2 4 5 62 SYMMETRY TYPE = 1 2 3 4 2 3 6 63 SYMMETRY TYPE = 1 1 3 5 2 4 5 64 SYMMETRY TYPE = 1 1 3 5 2 3 6 65 SYMMETRY TYPE = 1 1 3 4 3 4 5 66 SYMMETRY TYPE = 1 1 3 4 2 4 6 67 SYMMETRY TYPE = 1 1 4 5 1 4 5 68 SYMMETRY TYPE = 1 1 3 5 1 4 6 69 SYMMETRY TYPE = 1 1 3 6 1 3 6 70 SYMMETRY TYPE = 1 1 3 4 1 5 6 71 SYMMETRY TYPE = 1 1 2 5 3 4 5 72 SYMMETRY TYPE = 1 1 2 5 2 4 6 73 SYMMETRY TYPE = 1 1 2 6 2 3 6 74 SYMMETRY TYPE = 1 1 2 4 3 4 6 75 SYMMETRY TYPE = 1 1 2 4 2 5 6 76 SYMMETRY TYPE = 1 1 2 6 1 4 6 77 SYMMETRY TYPE = 1 1 2 5 1 5 6 78 SYMMETRY TYPE = 1 1 2 3 3 5 6 79 SYMMETRY TYPE = 1 2 3 5 2 4 5 80 SYMMETRY TYPE = 1 2 3 5 2 3 6 81 SYMMETRY TYPE = 1 2 3 4 3 4 5 82 SYMMETRY TYPE = 1 2 3 4 2 4 6 83 SYMMETRY TYPE = 1 1 4 5 2 4 5 84 SYMMETRY TYPE = 1 1 3 5 3 4 5 85 SYMMETRY TYPE = 1 1 3 5 2 4 6 86 SYMMETRY TYPE = 1 1 3 6 2 3 6 87 SYMMETRY TYPE = 1 1 3 4 3 4 6 88 SYMMETRY TYPE = 1 1 3 4 2 5 6 89 SYMMETRY TYPE = 1 1 4 5 1 4 6 90 SYMMETRY TYPE = 1 1 3 6 1 4 6 91 SYMMETRY TYPE = 1 1 3 5 1 5 6 92 SYMMETRY TYPE = 1 1 2 5 3 4 6 93 SYMMETRY TYPE = 1 1 2 6 2 4 6 94 SYMMETRY TYPE = 1 1 2 5 2 5 6 95 SYMMETRY TYPE = 1 1 2 4 3 5 6 96 SYMMETRY TYPE = 1 1 2 6 1 5 6 97 SYMMETRY TYPE = 1 1 2 3 4 5 6 98 SYMMETRY TYPE = 1 2 4 5 2 4 5 99 SYMMETRY TYPE = 1 2 3 5 3 4 5 100 SYMMETRY TYPE = 1 2 3 5 2 4 6 101 SYMMETRY TYPE = 1 2 3 6 2 3 6 102 SYMMETRY TYPE = 1 2 3 4 3 4 6 103 SYMMETRY TYPE = 1 2 3 4 2 5 6 104 SYMMETRY TYPE = 1 1 4 5 3 4 5 105 SYMMETRY TYPE = 1 1 4 5 2 4 6 106 SYMMETRY TYPE = 1 1 3 5 3 4 6 107 SYMMETRY TYPE = 1 1 3 6 2 4 6 108 SYMMETRY TYPE = 1 1 3 5 2 5 6 109 SYMMETRY TYPE = 1 1 3 4 3 5 6 110 SYMMETRY TYPE = 1 1 4 6 1 4 6 111 SYMMETRY TYPE = 1 1 4 5 1 5 6 112 SYMMETRY TYPE = 1 1 3 6 1 5 6 113 SYMMETRY TYPE = 1 1 2 6 3 4 6 114 SYMMETRY TYPE = 1 1 2 5 3 5 6 115 SYMMETRY TYPE = 1 1 2 6 2 5 6 116 SYMMETRY TYPE = 1 1 2 4 4 5 6 117 SYMMETRY TYPE = 1 2 4 5 3 4 5 118 SYMMETRY TYPE = 1 2 4 5 2 4 6 119 SYMMETRY TYPE = 1 2 3 5 3 4 6 120 SYMMETRY TYPE = 1 2 3 6 2 4 6 121 SYMMETRY TYPE = 1 2 3 5 2 5 6 122 SYMMETRY TYPE = 1 2 3 4 3 5 6 123 SYMMETRY TYPE = 1 1 4 5 3 4 6 124 SYMMETRY TYPE = 1 1 4 6 2 4 6 125 SYMMETRY TYPE = 1 1 4 5 2 5 6 126 SYMMETRY TYPE = 1 1 3 6 3 4 6 127 SYMMETRY TYPE = 1 1 3 5 3 5 6 128 SYMMETRY TYPE = 1 1 3 6 2 5 6 129 SYMMETRY TYPE = 1 1 3 4 4 5 6 130 SYMMETRY TYPE = 1 1 4 6 1 5 6 131 SYMMETRY TYPE = 1 1 2 6 3 5 6 132 SYMMETRY TYPE = 1 1 2 5 4 5 6 133 SYMMETRY TYPE = 1 3 4 5 3 4 5 134 SYMMETRY TYPE = 1 2 4 5 3 4 6 135 SYMMETRY TYPE = 1 2 4 6 2 4 6 136 SYMMETRY TYPE = 1 2 4 5 2 5 6 137 SYMMETRY TYPE = 1 2 3 6 3 4 6 138 SYMMETRY TYPE = 1 2 3 5 3 5 6 139 SYMMETRY TYPE = 1 2 3 6 2 5 6 140 SYMMETRY TYPE = 1 2 3 4 4 5 6 141 SYMMETRY TYPE = 1 1 4 6 3 4 6 142 SYMMETRY TYPE = 1 1 4 5 3 5 6 143 SYMMETRY TYPE = 1 1 4 6 2 5 6 144 SYMMETRY TYPE = 1 1 3 6 3 5 6 145 SYMMETRY TYPE = 1 1 3 5 4 5 6 146 SYMMETRY TYPE = 1 1 5 6 1 5 6 147 SYMMETRY TYPE = 1 1 2 6 4 5 6 148 SYMMETRY TYPE = 1 3 4 5 3 4 6 149 SYMMETRY TYPE = 1 2 4 6 3 4 6 150 SYMMETRY TYPE = 1 2 4 5 3 5 6 151 SYMMETRY TYPE = 1 2 4 6 2 5 6 152 SYMMETRY TYPE = 1 2 3 6 3 5 6 153 SYMMETRY TYPE = 1 2 3 5 4 5 6 154 SYMMETRY TYPE = 1 1 4 6 3 5 6 155 SYMMETRY TYPE = 1 1 4 5 4 5 6 156 SYMMETRY TYPE = 1 1 5 6 2 5 6 157 SYMMETRY TYPE = 1 1 3 6 4 5 6 158 SYMMETRY TYPE = 1 3 4 6 3 4 6 159 SYMMETRY TYPE = 1 3 4 5 3 5 6 160 SYMMETRY TYPE = 1 2 4 6 3 5 6 161 SYMMETRY TYPE = 1 2 4 5 4 5 6 162 SYMMETRY TYPE = 1 2 5 6 2 5 6 163 SYMMETRY TYPE = 1 2 3 6 4 5 6 164 SYMMETRY TYPE = 1 1 5 6 3 5 6 165 SYMMETRY TYPE = 1 1 4 6 4 5 6 166 SYMMETRY TYPE = 1 3 4 6 3 5 6 167 SYMMETRY TYPE = 1 3 4 5 4 5 6 168 SYMMETRY TYPE = 1 2 5 6 3 5 6 169 SYMMETRY TYPE = 1 2 4 6 4 5 6 170 SYMMETRY TYPE = 1 1 5 6 4 5 6 171 SYMMETRY TYPE = 1 3 5 6 3 5 6 172 SYMMETRY TYPE = 1 3 4 6 4 5 6 173 SYMMETRY TYPE = 1 2 5 6 4 5 6 174 SYMMETRY TYPE = 1 3 5 6 4 5 6 175 SYMMETRY TYPE = 1 4 5 6 4 5 6 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94017 LenMCI= 51962. Leave Link 405 at Fri Apr 3 10:40:36 2009, MaxMem= 157286400 cpu: 1.5 (Enter /apps/gaussian/g03_e01/g03/l510.exe) Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-07 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 -0.000003 CU -0.000007 UV -0.000006 TOTAL -230.634686 ITN= 1 MaxIt= 64 E= -230.6346706295 DE=-2.31D+02 Acc= 1.00D-07 Lan= 0 ITN= 2 MaxIt= 64 E= -230.6346889459 DE=-1.83D-05 Acc= 1.00D-07 Lan= 0 ITN= 3 MaxIt= 64 E= -230.6346911233 DE=-2.18D-06 Acc= 1.00D-07 Lan= 0 ITN= 4 MaxIt= 64 E= -230.6346916541 DE=-5.31D-07 Acc= 1.00D-07 Lan= 0 ITN= 5 MaxIt= 64 E= -230.6346918424 DE=-1.88D-07 Acc= 1.00D-07 Lan= 0 ITN= 6 MaxIt= 64 E= -230.6346919274 DE=-8.50D-08 Acc= 1.00D-07 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.6346919722 ( 110) 0.9640629 ( 135)-0.2097318 ( 70)-0.0863419 ( 67)-0.0622045 ( 68) 0.0583104 ( 146)-0.0504790 ( 69)-0.0495702 ( 11)-0.0484203 ( 105) 0.0210217 ( 129) 0.0210104 ( 103) 0.0193115 ( 170) 0.0178671 ( 93) 0.0167659 ( 57) 0.0152717 ( 126)-0.0150495 ( 98) 0.0141139 ( 6) 0.0138556 ( 116)-0.0134347 ( 100)-0.0134106 ( 107)-0.0123259 ( 149)-0.0120113 ( 31) 0.0114402 ( 101) 0.0113795 ( 162) 0.0113381 ( 123) 0.0113116 ( 29) 0.0107949 ( 56) 0.0103277 ( 113) 0.0098546 ( 3)-0.0069433 ( 55)-0.0068534 ( 112) 0.0048337 ( 32) 0.0045571 ( 175)-0.0042274 ( 163)-0.0039715 ( 84) 0.0036961 ( 33) 0.0035750 ( 161) 0.0034320 ( 111) 0.0033287 ( 102) 0.0032792 ( 36) 0.0032449 ( 40)-0.0027525 ( 60)-0.0026792 ( 22)-0.0026416 ( 158)-0.0026101 ( 160) 0.0023910 ( 35)-0.0022422 ( 115) 0.0021720 ( 64)-0.0020560 ( 63) 0.0018722 ( 71)-0.0016441 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.190699D+01 2 -0.105406D-04 0.926393D-01 3 0.568796D-05 -0.743379D-08 0.236999D-01 4 -0.616873D-06 -0.972332D-05 -0.156628D-06 0.197603D+01 5 0.784904D-05 -0.700686D-06 0.289338D-05 -0.760115D-05 0.275242D-01 6 0.390270D-05 0.842363D-05 0.151689D-04 0.280860D-05 -0.488060D-06 6 6 0.197311D+01 MCSCF converged. Leave Link 510 at Fri Apr 3 10:40:50 2009, MaxMem= 157286400 cpu: 13.2 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Apr 3 10:40:52 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) TWLDRV: FMTGEN WAS CALLED 483630 TIMES. Leave Link 702 at Fri Apr 3 10:40:56 2009, MaxMem= 157286400 cpu: 2.8 (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= 941754 KCalc= 0 KAssym= 584580 Leave Link 703 at Fri Apr 3 10:41:05 2009, MaxMem= 157286400 cpu: 8.2 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 1.45898140D-01 2.48602754D-01-2.35937082D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000114992 0.000081706 0.000020955 2 6 0.000106455 0.000173660 -0.000420685 3 6 0.000165249 0.000071795 -0.000164069 4 6 0.000133453 -0.000219025 -0.000398047 5 6 -0.000050404 0.000220142 0.000524706 6 6 0.000027157 -0.000117842 0.000045321 7 6 -0.000024802 -0.000291209 0.000090719 8 1 -0.000191747 0.000043229 0.000156043 9 1 -0.000108311 0.000065161 0.000004755 10 1 -0.000021374 0.000082363 -0.000059229 11 1 0.000045960 -0.000087965 0.000122777 12 1 0.000033356 -0.000022015 0.000076753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000524706 RMS 0.000173301 Leave Link 716 at Fri Apr 3 10:41:06 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000316754 RMS 0.000101501 Search for a local minimum. Step number 28 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 Trust test= 9.32D-01 RLast= 2.86D-02 DXMaxT set to 3.42D-01 Eigenvalues --- 0.00915 0.01150 0.01506 0.01863 0.02791 Eigenvalues --- 0.02947 0.03637 0.03667 0.07363 0.09103 Eigenvalues --- 0.11679 0.12949 0.15202 0.16018 0.18463 Eigenvalues --- 0.20386 0.21203 0.23038 0.24843 0.29976 Eigenvalues --- 0.34175 0.34984 0.35400 0.35608 0.36363 Eigenvalues --- 0.36514 0.37387 0.38392 0.49820 0.63418 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.40164136D-06. Quartic linear search produced a step of -0.06947. Iteration 1 RMS(Cart)= 0.00136786 RMS(Int)= 0.00000352 Iteration 2 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000203 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02587 0.00002 0.00005 -0.00004 0.00000 2.02588 R2 2.71364 -0.00010 -0.00024 -0.00017 -0.00041 2.71323 R3 2.84564 0.00031 -0.00007 0.00134 0.00127 2.84691 R4 2.91751 0.00032 0.00025 0.00143 0.00168 2.91919 R5 2.53571 0.00010 0.00013 0.00011 0.00024 2.53595 R6 2.85469 -0.00016 -0.00017 -0.00033 -0.00050 2.85419 R7 2.02598 0.00002 0.00012 -0.00016 -0.00003 2.02595 R8 2.84797 -0.00005 0.00013 -0.00073 -0.00060 2.84737 R9 2.02582 0.00002 0.00003 0.00002 0.00004 2.02587 R10 2.85386 0.00005 0.00000 0.00029 0.00029 2.85415 R11 2.03193 0.00012 0.00014 0.00000 0.00015 2.03208 R12 2.02607 -0.00002 -0.00001 -0.00003 -0.00004 2.02603 R13 2.03214 0.00003 0.00000 0.00005 0.00005 2.03220 A1 2.35551 0.00010 -0.00001 0.00078 0.00076 2.35627 A2 2.35394 -0.00010 0.00029 -0.00086 -0.00057 2.35337 A3 2.36099 0.00017 -0.00019 0.00142 0.00122 2.36221 A4 1.10552 -0.00015 -0.00021 -0.00078 -0.00098 1.10454 A5 1.56449 -0.00006 -0.00009 -0.00054 -0.00062 1.56387 A6 1.84161 0.00003 -0.00004 0.00002 -0.00002 1.84159 A7 2.24945 0.00000 0.00003 0.00000 0.00003 2.24948 A8 2.19206 -0.00003 0.00001 0.00000 0.00001 2.19206 A9 2.35377 -0.00002 -0.00011 0.00242 0.00230 2.35607 A10 2.35104 0.00004 -0.00014 0.00256 0.00242 2.35346 A11 1.90908 -0.00013 0.00004 -0.00028 -0.00024 1.90884 A12 2.10221 0.00004 -0.00026 0.00085 0.00059 2.10281 A13 2.15302 0.00006 -0.00007 0.00033 0.00026 2.15328 A14 1.84152 0.00006 -0.00001 0.00025 0.00024 1.84177 A15 2.24895 0.00004 -0.00004 0.00042 0.00038 2.24933 A16 2.19259 -0.00011 0.00003 -0.00062 -0.00058 2.19201 A17 1.89175 0.00000 0.00006 -0.00005 0.00000 1.89175 A18 2.10361 0.00012 0.00019 0.00091 0.00110 2.10471 A19 1.90857 -0.00005 -0.00006 -0.00006 -0.00012 1.90845 A20 2.15344 -0.00008 -0.00008 0.00009 0.00001 2.15345 A21 2.10243 0.00012 0.00003 -0.00079 -0.00076 2.10167 D1 0.02407 0.00001 0.00014 0.00312 0.00326 0.02733 D2 -2.20823 0.00027 -0.00009 0.00491 0.00482 -2.20341 D3 2.31070 0.00004 0.00010 0.00011 0.00021 2.31090 D4 -0.34226 0.00008 0.00065 -0.00166 -0.00101 -0.34327 D5 -1.73818 0.00004 -0.00006 0.00042 0.00035 -1.73783 D6 1.89205 0.00009 0.00049 -0.00135 -0.00086 1.89119 D7 -0.74444 -0.00006 -0.00003 -0.00021 -0.00024 -0.74468 D8 2.88579 -0.00001 0.00053 -0.00198 -0.00145 2.88434 D9 -2.31905 0.00001 -0.00013 0.00056 0.00043 -2.31862 D10 0.30534 0.00004 0.00014 0.00221 0.00235 0.30768 D11 0.73547 0.00008 0.00004 0.00069 0.00072 0.73620 D12 -2.92333 0.00011 0.00031 0.00233 0.00264 -2.92069 D13 -0.00534 -0.00007 -0.00003 0.00046 0.00043 -0.00491 D14 -3.13062 0.00000 0.00051 -0.00291 -0.00241 -3.13302 D15 -3.13445 -0.00014 -0.00017 -0.00129 -0.00146 -3.13591 D16 0.02345 -0.00006 0.00037 -0.00467 -0.00430 0.01916 D17 -0.50576 -0.00002 0.00002 -0.00088 -0.00086 -0.50662 D18 0.53503 -0.00013 -0.00016 -0.00113 -0.00129 0.53374 D19 -3.11208 -0.00012 -0.00036 -0.00288 -0.00324 -3.11532 D20 2.62389 0.00005 0.00015 0.00080 0.00095 2.62484 D21 -2.61851 -0.00006 -0.00003 0.00055 0.00052 -2.61799 D22 0.01756 -0.00005 -0.00023 -0.00120 -0.00143 0.01614 D23 2.31491 -0.00012 0.00000 -0.00438 -0.00438 2.31053 D24 -0.33840 -0.00006 0.00023 -0.00298 -0.00275 -0.34115 D25 0.53306 0.00012 0.00010 0.00003 0.00013 0.53319 D26 -2.62416 0.00005 -0.00042 0.00327 0.00285 -2.62130 D27 -3.11434 0.00006 -0.00053 0.00203 0.00149 -3.11285 D28 0.01162 0.00000 -0.00105 0.00527 0.00422 0.01584 Item Value Threshold Converged? Maximum Force 0.000317 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.005512 0.001800 NO RMS Displacement 0.001368 0.001200 NO Predicted change in Energy=-2.794901D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Apr 3 10:41:08 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 0.474837 1.605235 -1.631468 2 6 0 0.296635 0.898429 -0.845366 3 6 0 -0.090045 -1.447328 -0.147124 4 6 0 0.699490 0.784307 0.528006 5 6 0 -0.799441 0.689323 0.166805 6 6 0 -1.200189 -0.766853 0.177545 7 6 0 0.977644 -0.400521 -0.360331 8 1 0 1.286236 1.381181 1.197892 9 1 0 -1.472995 1.490065 0.414732 10 1 0 -2.175721 -1.143860 0.413479 11 1 0 1.984584 -0.634183 -0.656878 12 1 0 0.043965 -2.505793 -0.252291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.072048 0.000000 3 C 3.441004 2.477830 0.000000 4 C 2.321146 1.435780 2.461577 0.000000 5 C 2.386726 1.506519 2.273119 1.544760 0.000000 6 C 3.421262 2.461705 1.341967 2.477439 1.510352 7 C 2.427275 1.544766 1.510371 1.506761 2.150270 8 H 2.951922 2.321048 3.421065 1.072043 2.427315 9 H 2.827410 2.251549 3.294922 2.287054 1.075328 10 H 4.331834 3.445022 2.180920 3.463782 2.305548 11 H 2.871264 2.287706 2.285857 2.251118 3.190755 12 H 4.357560 3.464723 1.072085 3.444319 3.331027 6 7 8 9 10 6 C 0.000000 7 C 2.272986 0.000000 8 H 3.440563 2.386996 0.000000 9 H 2.285686 3.190716 2.870287 0.000000 10 H 1.072130 3.330922 4.356178 2.726057 0.000000 11 H 3.294942 1.075392 2.826581 4.197098 4.325919 12 H 2.180961 2.305558 4.330686 4.325849 2.687958 11 12 11 H 0.000000 12 H 2.726283 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): 7.4512634 5.2819456 3.8862421 Leave Link 202 at Fri Apr 3 10:41:09 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 214.4927030854 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 Fri Apr 3 10:41:10 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 1.291D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri Apr 3 10:41:11 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 3 10:41:13 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. Leave Link 401 at Fri Apr 3 10:41:14 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 Fri Apr 3 10:41:17 2009, MaxMem= 157286400 cpu: 1.5 (Enter /apps/gaussian/g03_e01/g03/l510.exe) Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-07 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 -0.000001 CU -0.000001 UV -0.000001 TOTAL -230.634693 ITN= 1 MaxIt= 64 E= -230.6346902652 DE=-2.31D+02 Acc= 1.00D-07 Lan= 0 ITN= 2 MaxIt= 64 E= -230.6346937244 DE=-3.46D-06 Acc= 1.00D-07 Lan= 0 ITN= 3 MaxIt= 64 E= -230.6346941980 DE=-4.74D-07 Acc= 1.00D-07 Lan= 0 ITN= 4 MaxIt= 64 E= -230.6346943295 DE=-1.32D-07 Acc= 1.00D-07 Lan= 0 ITN= 5 MaxIt= 64 E= -230.6346943804 DE=-5.09D-08 Acc= 1.00D-07 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.6346944042 ( 110) 0.9640591 ( 135)-0.2097875 ( 70)-0.0866255 ( 67)-0.0620084 ( 68) 0.0584665 ( 146)-0.0506461 ( 69)-0.0493983 ( 11)-0.0485731 ( 129) 0.0210548 ( 105) 0.0210275 ( 103) 0.0193790 ( 170) 0.0179161 ( 93) 0.0167763 ( 57) 0.0152709 ( 126)-0.0150340 ( 98) 0.0140728 ( 6) 0.0138443 ( 100)-0.0134487 ( 116)-0.0134005 ( 107)-0.0123266 ( 149)-0.0119792 ( 31) 0.0114351 ( 162) 0.0113785 ( 101) 0.0113437 ( 123) 0.0113292 ( 29) 0.0108308 ( 56) 0.0102839 ( 113) 0.0098350 ( 3)-0.0069329 ( 55)-0.0068447 ( 175)-0.0042265 ( 163)-0.0039761 ( 84) 0.0036980 ( 161) 0.0034242 ( 102) 0.0032850 ( 36) 0.0032502 ( 40)-0.0027412 ( 60)-0.0026784 ( 22)-0.0026347 ( 158)-0.0026082 ( 160) 0.0023950 ( 35)-0.0022346 ( 115) 0.0021766 ( 64)-0.0020558 ( 63) 0.0018718 ( 71)-0.0016410 ( 82) 0.0012646 ( 52) 0.0009882 ( 59) 0.0009687 ( 119)-0.0009478 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.190695D+01 2 -0.170762D-04 0.926795D-01 3 0.181231D-04 0.181491D-05 0.236908D-01 4 -0.271992D-08 -0.902826D-05 0.826527D-05 0.197604D+01 5 0.124472D-04 0.887314D-06 -0.188756D-05 0.969126D-05 0.275071D-01 6 0.146744D-05 0.155591D-05 -0.850798D-05 -0.194665D-05 -0.106735D-04 6 6 0.197314D+01 MCSCF converged. Leave Link 510 at Fri Apr 3 10:41:29 2009, MaxMem= 157286400 cpu: 11.4 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Apr 3 10:41:31 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) TWLDRV: FMTGEN WAS CALLED 483657 TIMES. Leave Link 702 at Fri Apr 3 10:41:35 2009, MaxMem= 157286400 cpu: 2.8 (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= 942018 KCalc= 0 KAssym= 584841 Leave Link 703 at Fri Apr 3 10:41:44 2009, MaxMem= 157286400 cpu: 8.2 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 1.46072440D-01 2.48492739D-01-2.11226170D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000032547 0.000055695 0.000023312 2 6 0.000004741 0.000088111 -0.000228871 3 6 -0.000046157 0.000080193 0.000057946 4 6 0.000144702 0.000041872 0.000130564 5 6 -0.000020037 -0.000124333 0.000188196 6 6 -0.000000990 -0.000074868 -0.000074982 7 6 -0.000004377 -0.000027085 0.000117614 8 1 0.000073852 -0.000003919 -0.000030591 9 1 -0.000091456 0.000021381 -0.000111697 10 1 -0.000009614 0.000009949 -0.000025340 11 1 -0.000022755 -0.000040184 -0.000038533 12 1 0.000004639 -0.000026813 -0.000007617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000228871 RMS 0.000079333 Leave Link 716 at Fri Apr 3 10:41:45 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000225638 RMS 0.000064201 Search for a local minimum. Step number 29 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 Trust test= 8.70D-01 RLast= 1.31D-02 DXMaxT set to 3.42D-01 Eigenvalues --- 0.01012 0.01282 0.01456 0.01855 0.02840 Eigenvalues --- 0.03406 0.03633 0.03727 0.07493 0.08975 Eigenvalues --- 0.11175 0.12973 0.15191 0.16006 0.17926 Eigenvalues --- 0.20516 0.20609 0.22743 0.25959 0.29554 Eigenvalues --- 0.34210 0.34983 0.35402 0.35677 0.36364 Eigenvalues --- 0.36504 0.37463 0.38873 0.50250 0.63217 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.06596968D-06. Quartic linear search produced a step of -0.15078. Iteration 1 RMS(Cart)= 0.00062499 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02588 0.00001 0.00000 0.00003 0.00003 2.02591 R2 2.71323 0.00012 0.00006 0.00029 0.00035 2.71359 R3 2.84691 0.00014 -0.00019 0.00053 0.00033 2.84724 R4 2.91919 0.00015 -0.00025 0.00063 0.00038 2.91956 R5 2.53595 -0.00007 -0.00004 -0.00018 -0.00021 2.53574 R6 2.85419 0.00003 0.00008 -0.00011 -0.00004 2.85415 R7 2.02595 0.00003 0.00001 0.00006 0.00007 2.02602 R8 2.84737 -0.00004 0.00009 -0.00013 -0.00004 2.84733 R9 2.02587 0.00002 -0.00001 0.00005 0.00004 2.02591 R10 2.85415 0.00000 -0.00004 0.00008 0.00004 2.85419 R11 2.03208 0.00005 -0.00002 0.00015 0.00013 2.03220 R12 2.02603 0.00000 0.00001 -0.00002 -0.00001 2.02602 R13 2.03220 0.00000 -0.00001 0.00000 -0.00001 2.03219 A1 2.35627 -0.00010 -0.00012 -0.00047 -0.00058 2.35569 A2 2.35337 -0.00005 0.00009 -0.00064 -0.00056 2.35281 A3 2.36221 0.00008 -0.00018 0.00101 0.00083 2.36304 A4 1.10454 0.00023 0.00015 0.00003 0.00018 1.10472 A5 1.56387 -0.00004 0.00009 -0.00030 -0.00021 1.56366 A6 1.84159 0.00007 0.00000 0.00014 0.00014 1.84174 A7 2.24948 -0.00003 0.00000 -0.00003 -0.00004 2.24944 A8 2.19206 -0.00004 0.00000 -0.00011 -0.00011 2.19195 A9 2.35607 0.00004 -0.00035 0.00010 -0.00024 2.35583 A10 2.35346 0.00001 -0.00036 -0.00004 -0.00040 2.35306 A11 1.90884 0.00001 0.00004 -0.00023 -0.00020 1.90865 A12 2.10281 -0.00003 -0.00009 -0.00056 -0.00065 2.10215 A13 2.15328 -0.00001 -0.00004 -0.00024 -0.00028 2.15300 A14 1.84177 0.00000 -0.00004 -0.00001 -0.00004 1.84172 A15 2.24933 0.00001 -0.00006 0.00014 0.00008 2.24941 A16 2.19201 -0.00001 0.00009 -0.00013 -0.00004 2.19197 A17 1.89175 -0.00004 0.00000 -0.00006 -0.00006 1.89169 A18 2.10471 0.00005 -0.00017 0.00029 0.00012 2.10484 A19 1.90845 0.00016 0.00002 0.00024 0.00026 1.90871 A20 2.15345 -0.00004 0.00000 -0.00044 -0.00044 2.15301 A21 2.10167 -0.00012 0.00012 0.00026 0.00037 2.10204 D1 0.02733 0.00000 -0.00049 -0.00104 -0.00153 0.02580 D2 -2.20341 -0.00010 -0.00073 -0.00009 -0.00082 -2.20423 D3 2.31090 -0.00006 -0.00003 0.00029 0.00026 2.31116 D4 -0.34327 0.00002 0.00015 0.00231 0.00246 -0.34081 D5 -1.73783 -0.00001 -0.00005 -0.00044 -0.00049 -1.73832 D6 1.89119 0.00006 0.00013 0.00158 0.00171 1.89290 D7 -0.74468 0.00000 0.00004 -0.00054 -0.00051 -0.74519 D8 2.88434 0.00007 0.00022 0.00148 0.00170 2.88604 D9 -2.31862 0.00003 -0.00007 -0.00051 -0.00058 -2.31920 D10 0.30768 -0.00004 -0.00035 -0.00103 -0.00138 0.30630 D11 0.73620 -0.00004 -0.00011 0.00018 0.00007 0.73627 D12 -2.92069 -0.00010 -0.00040 -0.00034 -0.00073 -2.92142 D13 -0.00491 -0.00002 -0.00006 -0.00065 -0.00071 -0.00562 D14 -3.13302 -0.00004 0.00036 -0.00127 -0.00090 -3.13393 D15 -3.13591 0.00002 0.00022 -0.00033 -0.00011 -3.13602 D16 0.01916 0.00000 0.00065 -0.00095 -0.00030 0.01886 D17 -0.50662 0.00002 0.00013 0.00026 0.00039 -0.50623 D18 0.53374 0.00007 0.00019 0.00031 0.00050 0.53424 D19 -3.11532 0.00005 0.00049 0.00052 0.00101 -3.11431 D20 2.62484 -0.00002 -0.00014 -0.00005 -0.00019 2.62465 D21 -2.61799 0.00003 -0.00008 0.00000 -0.00008 -2.61807 D22 0.01614 0.00001 0.00021 0.00022 0.00043 0.01657 D23 2.31053 0.00004 0.00066 -0.00013 0.00053 2.31106 D24 -0.34115 0.00003 0.00041 -0.00010 0.00032 -0.34084 D25 0.53319 0.00003 -0.00002 0.00091 0.00089 0.53408 D26 -2.62130 0.00005 -0.00043 0.00150 0.00107 -2.62023 D27 -3.11285 -0.00005 -0.00022 -0.00129 -0.00152 -3.11437 D28 0.01584 -0.00004 -0.00064 -0.00070 -0.00133 0.01451 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.002393 0.001800 NO RMS Displacement 0.000625 0.001200 YES Predicted change in Energy=-6.424055D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Apr 3 10:41:47 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 0.474215 1.605934 -1.630871 2 6 0 0.296529 0.898486 -0.845207 3 6 0 -0.090004 -1.447308 -0.146677 4 6 0 0.700017 0.784448 0.528181 5 6 0 -0.799414 0.689214 0.167337 6 6 0 -1.200244 -0.766966 0.177478 7 6 0 0.977691 -0.400565 -0.360024 8 1 0 1.287503 1.381316 1.197460 9 1 0 -1.473708 1.489869 0.413817 10 1 0 -2.175984 -1.143934 0.412590 11 1 0 1.984351 -0.634699 -0.657136 12 1 0 0.044049 -2.505794 -0.251948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.072064 0.000000 3 C 3.441433 2.477923 0.000000 4 C 2.321063 1.435967 2.461769 0.000000 5 C 2.386642 1.506696 2.273014 1.545176 0.000000 6 C 3.421198 2.461696 1.341855 2.478078 1.510374 7 C 2.427875 1.544965 1.510352 1.506741 2.150309 8 H 2.951500 2.321129 3.421307 1.072065 2.428040 9 H 2.826416 2.251359 3.294814 2.288182 1.075395 10 H 4.331404 3.444830 2.180855 3.464592 2.305542 11 H 2.872125 2.287962 2.285574 2.251326 3.190900 12 H 4.358070 3.464799 1.072121 3.444502 3.330961 6 7 8 9 10 6 C 0.000000 7 C 2.273007 0.000000 8 H 3.441564 2.386805 0.000000 9 H 2.285595 3.190913 2.872310 0.000000 10 H 1.072124 3.330945 4.357596 2.725822 0.000000 11 H 3.294802 1.075387 2.826559 4.197487 4.325739 12 H 2.180870 2.305506 4.330887 4.325755 2.687902 11 12 11 H 0.000000 12 H 2.725793 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): 7.4509730 5.2810855 3.8857613 Leave Link 202 at Fri Apr 3 10:41:48 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 214.4810427333 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 Fri Apr 3 10:41:50 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.291D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri Apr 3 10:41:51 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 3 10:41:52 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 Fri Apr 3 10:41:54 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 PRIMARY BASIS FUNCTION= 1 2 3 1 2 3 2 SYMMETRY TYPE = 1 1 2 3 1 2 4 3 SYMMETRY TYPE = 1 1 2 4 1 2 4 4 SYMMETRY TYPE = 1 1 2 3 1 3 4 5 SYMMETRY TYPE = 1 1 2 3 1 2 5 6 SYMMETRY TYPE = 1 1 2 4 1 3 4 7 SYMMETRY TYPE = 1 1 2 4 1 2 5 8 SYMMETRY TYPE = 1 1 2 3 2 3 4 9 SYMMETRY TYPE = 1 1 2 3 1 3 5 10 SYMMETRY TYPE = 1 1 2 3 1 2 6 11 SYMMETRY TYPE = 1 1 3 4 1 3 4 12 SYMMETRY TYPE = 1 1 2 4 2 3 4 13 SYMMETRY TYPE = 1 1 2 4 1 3 5 14 SYMMETRY TYPE = 1 1 2 5 1 2 5 15 SYMMETRY TYPE = 1 1 2 4 1 2 6 16 SYMMETRY TYPE = 1 1 2 3 2 3 5 17 SYMMETRY TYPE = 1 1 2 3 1 4 5 18 SYMMETRY TYPE = 1 1 2 3 1 3 6 19 SYMMETRY TYPE = 1 1 3 4 2 3 4 20 SYMMETRY TYPE = 1 1 3 4 1 3 5 21 SYMMETRY TYPE = 1 1 2 4 2 3 5 22 SYMMETRY TYPE = 1 1 2 5 1 3 5 23 SYMMETRY TYPE = 1 1 2 4 1 4 5 24 SYMMETRY TYPE = 1 1 2 4 1 3 6 25 SYMMETRY TYPE = 1 1 2 5 1 2 6 26 SYMMETRY TYPE = 1 1 2 3 2 4 5 27 SYMMETRY TYPE = 1 1 2 3 2 3 6 28 SYMMETRY TYPE = 1 1 2 3 1 4 6 29 SYMMETRY TYPE = 1 2 3 4 2 3 4 30 SYMMETRY TYPE = 1 1 3 4 2 3 5 31 SYMMETRY TYPE = 1 1 3 5 1 3 5 32 SYMMETRY TYPE = 1 1 3 4 1 4 5 33 SYMMETRY TYPE = 1 1 3 4 1 3 6 34 SYMMETRY TYPE = 1 1 2 5 2 3 5 35 SYMMETRY TYPE = 1 1 2 4 2 4 5 36 SYMMETRY TYPE = 1 1 2 4 2 3 6 37 SYMMETRY TYPE = 1 1 2 5 1 4 5 38 SYMMETRY TYPE = 1 1 2 5 1 3 6 39 SYMMETRY TYPE = 1 1 2 4 1 4 6 40 SYMMETRY TYPE = 1 1 2 6 1 2 6 41 SYMMETRY TYPE = 1 1 2 3 3 4 5 42 SYMMETRY TYPE = 1 1 2 3 2 4 6 43 SYMMETRY TYPE = 1 1 2 3 1 5 6 44 SYMMETRY TYPE = 1 2 3 4 2 3 5 45 SYMMETRY TYPE = 1 1 3 5 2 3 5 46 SYMMETRY TYPE = 1 1 3 4 2 4 5 47 SYMMETRY TYPE = 1 1 3 4 2 3 6 48 SYMMETRY TYPE = 1 1 3 5 1 4 5 49 SYMMETRY TYPE = 1 1 3 5 1 3 6 50 SYMMETRY TYPE = 1 1 3 4 1 4 6 51 SYMMETRY TYPE = 1 1 2 5 2 4 5 52 SYMMETRY TYPE = 1 1 2 5 2 3 6 53 SYMMETRY TYPE = 1 1 2 4 3 4 5 54 SYMMETRY TYPE = 1 1 2 4 2 4 6 55 SYMMETRY TYPE = 1 1 2 5 1 4 6 56 SYMMETRY TYPE = 1 1 2 6 1 3 6 57 SYMMETRY TYPE = 1 1 2 4 1 5 6 58 SYMMETRY TYPE = 1 1 2 3 3 4 6 59 SYMMETRY TYPE = 1 1 2 3 2 5 6 60 SYMMETRY TYPE = 1 2 3 5 2 3 5 61 SYMMETRY TYPE = 1 2 3 4 2 4 5 62 SYMMETRY TYPE = 1 2 3 4 2 3 6 63 SYMMETRY TYPE = 1 1 3 5 2 4 5 64 SYMMETRY TYPE = 1 1 3 5 2 3 6 65 SYMMETRY TYPE = 1 1 3 4 3 4 5 66 SYMMETRY TYPE = 1 1 3 4 2 4 6 67 SYMMETRY TYPE = 1 1 4 5 1 4 5 68 SYMMETRY TYPE = 1 1 3 5 1 4 6 69 SYMMETRY TYPE = 1 1 3 6 1 3 6 70 SYMMETRY TYPE = 1 1 3 4 1 5 6 71 SYMMETRY TYPE = 1 1 2 5 3 4 5 72 SYMMETRY TYPE = 1 1 2 5 2 4 6 73 SYMMETRY TYPE = 1 1 2 6 2 3 6 74 SYMMETRY TYPE = 1 1 2 4 3 4 6 75 SYMMETRY TYPE = 1 1 2 4 2 5 6 76 SYMMETRY TYPE = 1 1 2 6 1 4 6 77 SYMMETRY TYPE = 1 1 2 5 1 5 6 78 SYMMETRY TYPE = 1 1 2 3 3 5 6 79 SYMMETRY TYPE = 1 2 3 5 2 4 5 80 SYMMETRY TYPE = 1 2 3 5 2 3 6 81 SYMMETRY TYPE = 1 2 3 4 3 4 5 82 SYMMETRY TYPE = 1 2 3 4 2 4 6 83 SYMMETRY TYPE = 1 1 4 5 2 4 5 84 SYMMETRY TYPE = 1 1 3 5 3 4 5 85 SYMMETRY TYPE = 1 1 3 5 2 4 6 86 SYMMETRY TYPE = 1 1 3 6 2 3 6 87 SYMMETRY TYPE = 1 1 3 4 3 4 6 88 SYMMETRY TYPE = 1 1 3 4 2 5 6 89 SYMMETRY TYPE = 1 1 4 5 1 4 6 90 SYMMETRY TYPE = 1 1 3 6 1 4 6 91 SYMMETRY TYPE = 1 1 3 5 1 5 6 92 SYMMETRY TYPE = 1 1 2 5 3 4 6 93 SYMMETRY TYPE = 1 1 2 6 2 4 6 94 SYMMETRY TYPE = 1 1 2 5 2 5 6 95 SYMMETRY TYPE = 1 1 2 4 3 5 6 96 SYMMETRY TYPE = 1 1 2 6 1 5 6 97 SYMMETRY TYPE = 1 1 2 3 4 5 6 98 SYMMETRY TYPE = 1 2 4 5 2 4 5 99 SYMMETRY TYPE = 1 2 3 5 3 4 5 100 SYMMETRY TYPE = 1 2 3 5 2 4 6 101 SYMMETRY TYPE = 1 2 3 6 2 3 6 102 SYMMETRY TYPE = 1 2 3 4 3 4 6 103 SYMMETRY TYPE = 1 2 3 4 2 5 6 104 SYMMETRY TYPE = 1 1 4 5 3 4 5 105 SYMMETRY TYPE = 1 1 4 5 2 4 6 106 SYMMETRY TYPE = 1 1 3 5 3 4 6 107 SYMMETRY TYPE = 1 1 3 6 2 4 6 108 SYMMETRY TYPE = 1 1 3 5 2 5 6 109 SYMMETRY TYPE = 1 1 3 4 3 5 6 110 SYMMETRY TYPE = 1 1 4 6 1 4 6 111 SYMMETRY TYPE = 1 1 4 5 1 5 6 112 SYMMETRY TYPE = 1 1 3 6 1 5 6 113 SYMMETRY TYPE = 1 1 2 6 3 4 6 114 SYMMETRY TYPE = 1 1 2 5 3 5 6 115 SYMMETRY TYPE = 1 1 2 6 2 5 6 116 SYMMETRY TYPE = 1 1 2 4 4 5 6 117 SYMMETRY TYPE = 1 2 4 5 3 4 5 118 SYMMETRY TYPE = 1 2 4 5 2 4 6 119 SYMMETRY TYPE = 1 2 3 5 3 4 6 120 SYMMETRY TYPE = 1 2 3 6 2 4 6 121 SYMMETRY TYPE = 1 2 3 5 2 5 6 122 SYMMETRY TYPE = 1 2 3 4 3 5 6 123 SYMMETRY TYPE = 1 1 4 5 3 4 6 124 SYMMETRY TYPE = 1 1 4 6 2 4 6 125 SYMMETRY TYPE = 1 1 4 5 2 5 6 126 SYMMETRY TYPE = 1 1 3 6 3 4 6 127 SYMMETRY TYPE = 1 1 3 5 3 5 6 128 SYMMETRY TYPE = 1 1 3 6 2 5 6 129 SYMMETRY TYPE = 1 1 3 4 4 5 6 130 SYMMETRY TYPE = 1 1 4 6 1 5 6 131 SYMMETRY TYPE = 1 1 2 6 3 5 6 132 SYMMETRY TYPE = 1 1 2 5 4 5 6 133 SYMMETRY TYPE = 1 3 4 5 3 4 5 134 SYMMETRY TYPE = 1 2 4 5 3 4 6 135 SYMMETRY TYPE = 1 2 4 6 2 4 6 136 SYMMETRY TYPE = 1 2 4 5 2 5 6 137 SYMMETRY TYPE = 1 2 3 6 3 4 6 138 SYMMETRY TYPE = 1 2 3 5 3 5 6 139 SYMMETRY TYPE = 1 2 3 6 2 5 6 140 SYMMETRY TYPE = 1 2 3 4 4 5 6 141 SYMMETRY TYPE = 1 1 4 6 3 4 6 142 SYMMETRY TYPE = 1 1 4 5 3 5 6 143 SYMMETRY TYPE = 1 1 4 6 2 5 6 144 SYMMETRY TYPE = 1 1 3 6 3 5 6 145 SYMMETRY TYPE = 1 1 3 5 4 5 6 146 SYMMETRY TYPE = 1 1 5 6 1 5 6 147 SYMMETRY TYPE = 1 1 2 6 4 5 6 148 SYMMETRY TYPE = 1 3 4 5 3 4 6 149 SYMMETRY TYPE = 1 2 4 6 3 4 6 150 SYMMETRY TYPE = 1 2 4 5 3 5 6 151 SYMMETRY TYPE = 1 2 4 6 2 5 6 152 SYMMETRY TYPE = 1 2 3 6 3 5 6 153 SYMMETRY TYPE = 1 2 3 5 4 5 6 154 SYMMETRY TYPE = 1 1 4 6 3 5 6 155 SYMMETRY TYPE = 1 1 4 5 4 5 6 156 SYMMETRY TYPE = 1 1 5 6 2 5 6 157 SYMMETRY TYPE = 1 1 3 6 4 5 6 158 SYMMETRY TYPE = 1 3 4 6 3 4 6 159 SYMMETRY TYPE = 1 3 4 5 3 5 6 160 SYMMETRY TYPE = 1 2 4 6 3 5 6 161 SYMMETRY TYPE = 1 2 4 5 4 5 6 162 SYMMETRY TYPE = 1 2 5 6 2 5 6 163 SYMMETRY TYPE = 1 2 3 6 4 5 6 164 SYMMETRY TYPE = 1 1 5 6 3 5 6 165 SYMMETRY TYPE = 1 1 4 6 4 5 6 166 SYMMETRY TYPE = 1 3 4 6 3 5 6 167 SYMMETRY TYPE = 1 3 4 5 4 5 6 168 SYMMETRY TYPE = 1 2 5 6 3 5 6 169 SYMMETRY TYPE = 1 2 4 6 4 5 6 170 SYMMETRY TYPE = 1 1 5 6 4 5 6 171 SYMMETRY TYPE = 1 3 5 6 3 5 6 172 SYMMETRY TYPE = 1 3 4 6 4 5 6 173 SYMMETRY TYPE = 1 2 5 6 4 5 6 174 SYMMETRY TYPE = 1 3 5 6 4 5 6 175 SYMMETRY TYPE = 1 4 5 6 4 5 6 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94017 LenMCI= 51962. Leave Link 405 at Fri Apr 3 10:41:56 2009, MaxMem= 157286400 cpu: 1.4 (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-07 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 0.000000 UV 0.000000 TOTAL -230.634695 ITN= 1 MaxIt= 64 E= -230.6346943468 DE=-2.31D+02 Acc= 1.00D-07 Lan= 0 ITN= 2 MaxIt= 64 E= -230.6346949246 DE=-5.78D-07 Acc= 1.00D-07 Lan= 0 ITN= 3 MaxIt= 64 E= -230.6346949974 DE=-7.28D-08 Acc= 1.00D-07 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.6346950171 ( 110) 0.9640538 ( 135)-0.2097303 ( 70)-0.0866771 ( 67)-0.0620498 ( 68) 0.0584961 ( 146)-0.0506666 ( 69)-0.0494271 ( 11)-0.0486089 ( 129) 0.0210757 ( 105) 0.0210370 ( 103) 0.0193865 ( 170) 0.0179296 ( 93) 0.0168066 ( 57) 0.0152850 ( 126)-0.0150502 ( 98) 0.0140789 ( 6) 0.0138583 ( 100)-0.0134528 ( 116)-0.0134156 ( 107)-0.0123277 ( 149)-0.0120008 ( 31) 0.0114490 ( 162) 0.0113810 ( 101) 0.0113484 ( 123) 0.0113418 ( 29) 0.0108364 ( 56) 0.0102971 ( 113) 0.0098479 ( 3)-0.0069344 ( 55)-0.0068577 ( 175)-0.0042322 ( 163)-0.0039778 ( 84) 0.0037041 ( 161) 0.0034259 ( 102) 0.0032867 ( 36) 0.0032524 ( 40)-0.0027456 ( 60)-0.0026813 ( 22)-0.0026393 ( 158)-0.0026134 ( 160) 0.0023960 ( 35)-0.0022365 ( 115) 0.0021776 ( 64)-0.0020579 ( 63) 0.0018734 ( 71)-0.0016441 ( 82) 0.0012651 ( 52) 0.0009905 ( 59) 0.0009712 ( 119)-0.0009498 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.190699D+01 2 -0.765991D-06 0.926386D-01 3 0.440807D-05 -0.185617D-07 0.237220D-01 4 0.197411D-06 0.593386D-05 0.655359D-05 0.197601D+01 5 -0.104684D-04 0.500819D-06 -0.357781D-06 -0.112776D-04 0.275402D-01 6 0.153932D-06 -0.321464D-05 -0.587604D-06 -0.430682D-06 -0.526622D-05 6 6 0.197310D+01 MCSCF converged. Leave Link 510 at Fri Apr 3 10:42:06 2009, MaxMem= 157286400 cpu: 8.2 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Apr 3 10:42:08 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l702.exe) TWLDRV: FMTGEN WAS CALLED 483631 TIMES. Leave Link 702 at Fri Apr 3 10:42:13 2009, MaxMem= 157286400 cpu: 2.8 (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= 941989 KCalc= 0 KAssym= 584870 Leave Link 703 at Fri Apr 3 10:42:23 2009, MaxMem= 157286400 cpu: 8.2 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 1.45919837D-01 2.48518213D-01-2.18399240D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000139 -0.000009014 -0.000006571 2 6 0.000015028 0.000033234 -0.000017374 3 6 0.000028353 -0.000012881 -0.000038793 4 6 -0.000075782 0.000001614 0.000014166 5 6 0.000032587 -0.000025037 -0.000021815 6 6 -0.000011085 0.000028541 0.000055656 7 6 -0.000007790 -0.000013742 0.000023103 8 1 0.000006437 -0.000004619 -0.000006866 9 1 0.000009881 0.000000369 0.000008032 10 1 -0.000004455 0.000007481 0.000005213 11 1 0.000002868 -0.000003831 -0.000004616 12 1 0.000003821 -0.000002115 -0.000010135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075782 RMS 0.000022175 Leave Link 716 at Fri Apr 3 10:42:24 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000065748 RMS 0.000016508 Search for a local minimum. Step number 30 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 Trust test= 9.54D-01 RLast= 5.55D-03 DXMaxT set to 3.42D-01 Eigenvalues --- 0.00991 0.01249 0.01458 0.01835 0.02771 Eigenvalues --- 0.03346 0.03645 0.04065 0.07520 0.09194 Eigenvalues --- 0.10986 0.12968 0.15187 0.16022 0.17528 Eigenvalues --- 0.20126 0.20825 0.22762 0.26103 0.29862 Eigenvalues --- 0.34207 0.34998 0.35404 0.35681 0.36370 Eigenvalues --- 0.36512 0.37360 0.38805 0.50616 0.68227 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.31504218D-08. Quartic linear search produced a step of -0.08751. Iteration 1 RMS(Cart)= 0.00012575 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02591 0.00000 0.00000 0.00000 0.00000 2.02590 R2 2.71359 0.00000 -0.00003 0.00007 0.00004 2.71363 R3 2.84724 -0.00003 -0.00003 0.00011 0.00008 2.84733 R4 2.91956 -0.00001 -0.00003 0.00003 0.00000 2.91956 R5 2.53574 0.00003 0.00002 0.00006 0.00008 2.53582 R6 2.85415 -0.00002 0.00000 -0.00005 -0.00004 2.85411 R7 2.02602 0.00000 -0.00001 0.00002 0.00001 2.02603 R8 2.84733 0.00002 0.00000 0.00004 0.00004 2.84737 R9 2.02591 0.00000 0.00000 0.00000 0.00000 2.02591 R10 2.85419 -0.00001 0.00000 -0.00005 -0.00005 2.85414 R11 2.03220 0.00000 -0.00001 0.00001 0.00000 2.03220 R12 2.02602 0.00000 0.00000 0.00000 0.00001 2.02603 R13 2.03219 0.00000 0.00000 0.00001 0.00001 2.03219 A1 2.35569 0.00003 0.00005 -0.00003 0.00002 2.35570 A2 2.35281 0.00003 0.00005 -0.00001 0.00004 2.35285 A3 2.36304 -0.00001 -0.00007 0.00014 0.00006 2.36310 A4 1.10472 -0.00007 -0.00002 -0.00014 -0.00015 1.10456 A5 1.56366 -0.00002 0.00002 -0.00011 -0.00009 1.56357 A6 1.84174 -0.00002 -0.00001 -0.00001 -0.00003 1.84171 A7 2.24944 0.00002 0.00000 0.00004 0.00005 2.24949 A8 2.19195 0.00000 0.00001 -0.00003 -0.00002 2.19193 A9 2.35583 -0.00002 0.00002 -0.00008 -0.00006 2.35577 A10 2.35306 0.00000 0.00003 -0.00018 -0.00014 2.35292 A11 1.90865 0.00002 0.00002 0.00008 0.00010 1.90875 A12 2.10215 -0.00001 0.00006 -0.00009 -0.00003 2.10212 A13 2.15300 -0.00001 0.00002 -0.00006 -0.00003 2.15297 A14 1.84172 -0.00001 0.00000 -0.00004 -0.00004 1.84168 A15 2.24941 0.00001 -0.00001 0.00007 0.00006 2.24947 A16 2.19197 0.00000 0.00000 -0.00002 -0.00002 2.19195 A17 1.89169 0.00002 0.00001 0.00000 0.00001 1.89170 A18 2.10484 -0.00002 -0.00001 -0.00002 -0.00003 2.10481 A19 1.90871 -0.00003 -0.00002 0.00004 0.00002 1.90873 A20 2.15301 0.00000 0.00004 -0.00007 -0.00003 2.15298 A21 2.10204 0.00003 -0.00003 0.00007 0.00004 2.10208 D1 0.02580 -0.00001 0.00013 -0.00046 -0.00032 0.02547 D2 -2.20423 0.00000 0.00007 -0.00032 -0.00024 -2.20447 D3 2.31116 0.00001 -0.00002 0.00016 0.00014 2.31129 D4 -0.34081 0.00000 -0.00022 0.00029 0.00008 -0.34073 D5 -1.73832 0.00000 0.00004 -0.00001 0.00003 -1.73829 D6 1.89290 -0.00001 -0.00015 0.00012 -0.00003 1.89287 D7 -0.74519 0.00000 0.00004 0.00000 0.00005 -0.74514 D8 2.88604 -0.00001 -0.00015 0.00014 -0.00001 2.88603 D9 -2.31920 0.00000 0.00005 0.00001 0.00006 -2.31914 D10 0.30630 0.00000 0.00012 -0.00015 -0.00003 0.30627 D11 0.73627 0.00001 -0.00001 0.00015 0.00014 0.73641 D12 -2.92142 0.00001 0.00006 -0.00001 0.00006 -2.92137 D13 -0.00562 0.00002 0.00006 0.00029 0.00035 -0.00527 D14 -3.13393 0.00001 0.00008 -0.00016 -0.00008 -3.13401 D15 -3.13602 0.00000 0.00001 0.00034 0.00035 -3.13567 D16 0.01886 0.00000 0.00003 -0.00010 -0.00008 0.01878 D17 -0.50623 -0.00002 -0.00003 -0.00033 -0.00036 -0.50659 D18 0.53424 -0.00002 -0.00004 -0.00030 -0.00035 0.53389 D19 -3.11431 -0.00001 -0.00009 -0.00019 -0.00028 -3.11459 D20 2.62465 0.00000 0.00002 -0.00038 -0.00036 2.62428 D21 -2.61807 -0.00001 0.00001 -0.00036 -0.00035 -2.61842 D22 0.01657 0.00000 -0.00004 -0.00024 -0.00028 0.01629 D23 2.31106 -0.00001 -0.00005 0.00016 0.00011 2.31118 D24 -0.34084 0.00000 -0.00003 0.00009 0.00006 -0.34077 D25 0.53408 -0.00001 -0.00008 -0.00019 -0.00026 0.53381 D26 -2.62023 0.00000 -0.00009 0.00024 0.00015 -2.62008 D27 -3.11437 0.00000 0.00013 -0.00033 -0.00020 -3.11457 D28 0.01451 0.00001 0.00012 0.00009 0.00021 0.01472 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000620 0.001800 YES RMS Displacement 0.000126 0.001200 YES Predicted change in Energy=-3.179987D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0721 -DE/DX = 0.0 ! ! R2 R(2,4) 1.436 -DE/DX = 0.0 ! ! R3 R(2,5) 1.5067 -DE/DX = 0.0 ! ! R4 R(2,7) 1.545 -DE/DX = 0.0 ! ! R5 R(3,6) 1.3419 -DE/DX = 0.0 ! ! R6 R(3,7) 1.5104 -DE/DX = 0.0 ! ! R7 R(3,12) 1.0721 -DE/DX = 0.0 ! ! R8 R(4,7) 1.5067 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0721 -DE/DX = 0.0 ! ! R10 R(5,6) 1.5104 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0754 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0721 -DE/DX = 0.0 ! ! R13 R(7,11) 1.0754 -DE/DX = 0.0 ! ! A1 A(1,2,4) 134.971 -DE/DX = 0.0 ! ! A2 A(1,2,5) 134.8062 -DE/DX = 0.0 ! ! A3 A(1,2,7) 135.392 -DE/DX = 0.0 ! ! A4 A(4,2,5) 63.2955 -DE/DX = -0.0001 ! ! A5 A(5,2,7) 89.5911 -DE/DX = 0.0 ! ! A6 A(6,3,7) 105.5237 -DE/DX = 0.0 ! ! A7 A(6,3,12) 128.8836 -DE/DX = 0.0 ! ! A8 A(7,3,12) 125.5894 -DE/DX = 0.0 ! ! A9 A(2,4,8) 134.979 -DE/DX = 0.0 ! ! A10 A(7,4,8) 134.8205 -DE/DX = 0.0 ! ! A11 A(2,5,6) 109.3574 -DE/DX = 0.0 ! ! A12 A(2,5,9) 120.4444 -DE/DX = 0.0 ! ! A13 A(6,5,9) 123.3579 -DE/DX = 0.0 ! ! A14 A(3,6,5) 105.5229 -DE/DX = 0.0 ! ! A15 A(3,6,10) 128.8817 -DE/DX = 0.0 ! ! A16 A(5,6,10) 125.5907 -DE/DX = 0.0 ! ! A17 A(2,7,3) 108.3861 -DE/DX = 0.0 ! ! A18 A(2,7,11) 120.5983 -DE/DX = 0.0 ! ! A19 A(3,7,4) 109.3609 -DE/DX = 0.0 ! ! A20 A(3,7,11) 123.3585 -DE/DX = 0.0 ! ! A21 A(4,7,11) 120.4382 -DE/DX = 0.0 ! ! D1 D(1,2,4,8) 1.4781 -DE/DX = 0.0 ! ! D2 D(5,2,4,8) -126.2929 -DE/DX = 0.0 ! ! D3 D(1,2,5,6) 132.4196 -DE/DX = 0.0 ! ! D4 D(1,2,5,9) -19.5268 -DE/DX = 0.0 ! ! D5 D(4,2,5,6) -99.5985 -DE/DX = 0.0 ! ! D6 D(4,2,5,9) 108.4552 -DE/DX = 0.0 ! ! D7 D(7,2,5,6) -42.696 -DE/DX = 0.0 ! ! D8 D(7,2,5,9) 165.3577 -DE/DX = 0.0 ! ! D9 D(1,2,7,3) -132.8801 -DE/DX = 0.0 ! ! D10 D(1,2,7,11) 17.5497 -DE/DX = 0.0 ! ! D11 D(5,2,7,3) 42.1849 -DE/DX = 0.0 ! ! D12 D(5,2,7,11) -167.3852 -DE/DX = 0.0 ! ! D13 D(7,3,6,5) -0.322 -DE/DX = 0.0 ! ! D14 D(7,3,6,10) -179.5609 -DE/DX = 0.0 ! ! D15 D(12,3,6,5) -179.6807 -DE/DX = 0.0 ! ! D16 D(12,3,6,10) 1.0805 -DE/DX = 0.0 ! ! D17 D(6,3,7,2) -29.0048 -DE/DX = 0.0 ! ! D18 D(6,3,7,4) 30.6097 -DE/DX = 0.0 ! ! D19 D(6,3,7,11) -178.4368 -DE/DX = 0.0 ! ! D20 D(12,3,7,2) 150.3813 -DE/DX = 0.0 ! ! D21 D(12,3,7,4) -150.0042 -DE/DX = 0.0 ! ! D22 D(12,3,7,11) 0.9493 -DE/DX = 0.0 ! ! D23 D(8,4,7,3) 132.4142 -DE/DX = 0.0 ! ! D24 D(8,4,7,11) -19.5285 -DE/DX = 0.0 ! ! D25 D(2,5,6,3) 30.6004 -DE/DX = 0.0 ! ! D26 D(2,5,6,10) -150.1282 -DE/DX = 0.0 ! ! D27 D(9,5,6,3) -178.4401 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) 0.8313 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 8 0.161 Angstoms. Leave Link 103 at Fri Apr 3 10:42:25 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 0.474215 1.605934 -1.630871 2 6 0 0.296529 0.898486 -0.845207 3 6 0 -0.090004 -1.447308 -0.146677 4 6 0 0.700017 0.784448 0.528181 5 6 0 -0.799414 0.689214 0.167337 6 6 0 -1.200244 -0.766966 0.177478 7 6 0 0.977691 -0.400565 -0.360024 8 1 0 1.287503 1.381316 1.197460 9 1 0 -1.473708 1.489869 0.413817 10 1 0 -2.175984 -1.143934 0.412590 11 1 0 1.984351 -0.634699 -0.657136 12 1 0 0.044049 -2.505794 -0.251948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.072064 0.000000 3 C 3.441433 2.477923 0.000000 4 C 2.321063 1.435967 2.461769 0.000000 5 C 2.386642 1.506696 2.273014 1.545176 0.000000 6 C 3.421198 2.461696 1.341855 2.478078 1.510374 7 C 2.427875 1.544965 1.510352 1.506741 2.150309 8 H 2.951500 2.321129 3.421307 1.072065 2.428040 9 H 2.826416 2.251359 3.294814 2.288182 1.075395 10 H 4.331404 3.444830 2.180855 3.464592 2.305542 11 H 2.872125 2.287962 2.285574 2.251326 3.190900 12 H 4.358070 3.464799 1.072121 3.444502 3.330961 6 7 8 9 10 6 C 0.000000 7 C 2.273007 0.000000 8 H 3.441564 2.386805 0.000000 9 H 2.285595 3.190913 2.872310 0.000000 10 H 1.072124 3.330945 4.357596 2.725822 0.000000 11 H 3.294802 1.075387 2.826559 4.197487 4.325739 12 H 2.180870 2.305506 4.330887 4.325755 2.687902 11 12 11 H 0.000000 12 H 2.725793 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): 7.4509730 5.2810855 3.8857613 Leave Link 202 at Fri Apr 3 10:42:27 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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0.00003 79 2S -0.00003 -0.00003 -0.00237 -0.00406 -0.00033 80 2PX -0.00002 -0.00016 -0.00399 -0.00444 -0.00021 81 2PY -0.00008 -0.00001 0.00001 -0.00080 -0.00076 82 2PZ 0.00000 -0.00006 -0.00024 -0.00099 0.00001 83 3S -0.00059 -0.00010 -0.01169 -0.00689 -0.00194 84 3PX -0.00014 -0.00086 -0.01077 -0.00365 -0.00048 85 3PY -0.00099 -0.00006 0.00019 -0.00190 -0.00255 86 3PZ 0.00002 -0.00162 -0.00061 -0.00194 0.00004 87 4XX -0.00001 0.00004 0.00017 0.00036 -0.00006 88 4YY 0.00000 0.00000 0.00002 -0.00010 0.00004 89 4ZZ 0.00000 0.00000 -0.00014 -0.00007 -0.00005 90 4XY -0.00001 0.00001 0.00003 0.00000 -0.00010 91 4XZ 0.00000 0.00001 0.00003 0.00006 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00003 0.00000 93 8 H 1S 0.00000 0.00000 0.00001 0.00004 0.00002 94 2S 0.00003 0.00007 -0.00007 0.00050 0.00003 95 9 H 1S -0.00035 0.00000 -0.00080 -0.00035 -0.00287 96 2S -0.00484 -0.00006 -0.00234 -0.00062 -0.00867 97 10 H 1S 0.01131 0.00460 0.03910 0.05639 0.00783 98 2S 0.00592 0.00243 0.02085 0.04362 0.00670 99 11 H 1S 0.00000 0.00000 0.00006 0.00014 0.00000 100 2S 0.00000 0.00002 0.00063 0.00153 -0.00001 101 12 H 1S -0.00033 -0.00002 -0.00045 0.00097 -0.00411 102 2S -0.00421 -0.00026 -0.00222 -0.00021 -0.00917 71 72 73 74 75 71 3PZ 0.18859 72 4XX 0.00000 0.00242 73 4YY 0.00000 -0.00039 0.00184 74 4ZZ 0.00000 -0.00017 -0.00010 0.00048 75 4XY 0.00000 0.00000 0.00000 0.00000 0.00166 76 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 7 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 79 2S -0.00022 0.00007 -0.00001 0.00000 0.00001 80 2PX -0.00096 0.00026 -0.00004 0.00000 0.00002 81 2PY -0.00004 0.00004 0.00000 0.00000 -0.00001 82 2PZ -0.00142 0.00002 0.00000 0.00000 0.00000 83 3S -0.00036 0.00047 -0.00031 0.00004 0.00001 84 3PX -0.00212 0.00085 -0.00051 0.00004 0.00002 85 3PY -0.00007 0.00015 -0.00004 0.00000 -0.00013 86 3PZ -0.00681 0.00005 -0.00002 0.00000 0.00000 87 4XX 0.00010 0.00000 0.00000 0.00000 0.00000 88 4YY -0.00004 0.00000 0.00000 0.00000 0.00000 89 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XY 0.00002 0.00000 0.00000 0.00000 0.00000 91 4XZ 0.00007 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00006 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00005 0.00000 0.00000 0.00000 0.00000 94 2S 0.00083 0.00000 0.00000 0.00000 0.00000 95 9 H 1S -0.00010 0.00000 0.00001 0.00000 0.00001 96 2S -0.00020 0.00005 -0.00015 0.00002 0.00005 97 10 H 1S 0.00332 0.00743 -0.00094 -0.00047 0.00214 98 2S 0.00264 0.00474 -0.00204 -0.00027 0.00034 99 11 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 100 2S 0.00009 -0.00002 0.00001 0.00000 0.00000 101 12 H 1S 0.00003 -0.00004 0.00006 0.00000 0.00001 102 2S -0.00009 -0.00053 0.00065 0.00004 -0.00006 76 77 78 79 80 76 4XZ 0.00085 77 4YZ 0.00000 0.00065 78 7 C 1S 0.00000 0.00000 2.05822 79 2S 0.00001 0.00000 -0.01904 0.28037 80 2PX 0.00004 0.00000 0.00000 0.00000 0.39375 81 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 82 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 3S 0.00003 0.00000 -0.03287 0.22157 0.00000 84 3PX 0.00005 0.00000 0.00000 0.00000 0.12938 85 3PY 0.00001 -0.00001 0.00000 0.00000 0.00000 86 3PZ -0.00002 0.00000 0.00000 0.00000 0.00000 87 4XX 0.00000 0.00000 -0.00069 0.00785 0.00000 88 4YY 0.00000 0.00000 -0.00041 0.00325 0.00000 89 4ZZ 0.00000 0.00000 -0.00006 -0.00362 0.00000 90 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 -0.00003 -0.00001 94 2S 0.00000 0.00000 0.00003 -0.00059 -0.00016 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00001 -0.00001 0.00022 0.00034 97 10 H 1S 0.00076 0.00014 0.00000 0.00000 0.00000 98 2S 0.00009 0.00003 0.00000 0.00013 0.00031 99 11 H 1S 0.00000 0.00000 -0.00206 0.03187 0.08403 100 2S 0.00000 0.00000 -0.00164 0.01729 0.04104 101 12 H 1S -0.00001 0.00000 0.00000 -0.00008 -0.00007 102 2S -0.00003 0.00000 0.00013 -0.00180 -0.00122 81 82 83 84 85 81 2PY 0.34083 82 2PZ 0.00000 0.38526 83 3S 0.00000 0.00000 0.32547 84 3PX 0.00000 0.00000 0.00000 0.13507 85 3PY 0.08716 0.00000 0.00000 0.00000 0.08210 86 3PZ 0.00000 0.12738 0.00000 0.00000 0.00000 87 4XX 0.00000 0.00000 0.00682 0.00000 0.00000 88 4YY 0.00000 0.00000 -0.00034 0.00000 0.00000 89 4ZZ 0.00000 0.00000 0.00028 0.00000 0.00000 90 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S -0.00007 -0.00015 0.00001 -0.00034 -0.00019 94 2S -0.00081 -0.00240 0.00170 -0.00086 0.00029 95 9 H 1S 0.00000 0.00000 0.00018 0.00024 0.00021 96 2S 0.00024 0.00003 0.00218 0.00229 0.00156 97 10 H 1S 0.00000 0.00000 0.00005 0.00010 0.00005 98 2S 0.00005 0.00001 0.00100 0.00158 0.00036 99 11 H 1S 0.00473 0.00726 0.03443 0.06727 0.00279 100 2S 0.00235 0.00360 0.01713 0.05225 0.00196 101 12 H 1S -0.00025 0.00000 -0.00203 -0.00053 -0.00334 102 2S -0.00368 -0.00002 -0.00668 -0.00251 -0.00848 86 87 88 89 90 86 3PZ 0.13575 87 4XX 0.00000 0.00275 88 4YY 0.00000 -0.00044 0.00185 89 4ZZ 0.00000 -0.00022 -0.00018 0.00106 90 4XY 0.00000 0.00000 0.00000 0.00000 0.00205 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S -0.00247 0.00000 0.00000 0.00000 0.00000 94 2S -0.00704 0.00002 -0.00010 0.00008 0.00001 95 9 H 1S 0.00002 0.00000 0.00000 0.00000 0.00000 96 2S 0.00017 -0.00003 0.00002 0.00001 -0.00002 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00005 -0.00002 0.00000 0.00000 0.00000 99 11 H 1S 0.00570 0.00857 -0.00122 -0.00059 0.00080 100 2S 0.00451 0.00578 -0.00288 -0.00065 0.00013 101 12 H 1S -0.00001 -0.00001 0.00003 0.00000 0.00000 102 2S -0.00005 -0.00022 0.00019 0.00009 -0.00011 91 92 93 94 95 91 4XZ 0.00098 92 4YZ 0.00000 0.00225 93 8 H 1S 0.00000 -0.00001 0.20628 94 2S 0.00002 -0.00016 0.08498 0.08961 95 9 H 1S 0.00000 0.00000 0.00000 -0.00006 0.20957 96 2S 0.00000 0.00000 -0.00005 -0.00014 0.08674 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00001 0.00002 99 11 H 1S 0.00136 0.00006 0.00000 -0.00008 0.00000 100 2S 0.00020 0.00001 -0.00006 -0.00019 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 2S 0.09112 97 10 H 1S -0.00007 0.20759 98 2S 0.00022 0.08711 0.09399 99 11 H 1S 0.00000 0.00000 0.00000 0.20957 100 2S -0.00015 0.00000 -0.00009 0.08674 0.09113 101 12 H 1S 0.00000 0.00000 -0.00010 0.00000 -0.00007 102 2S -0.00009 -0.00010 -0.00013 0.00002 0.00022 101 102 101 12 H 1S 0.20759 102 2S 0.08710 0.09399 Gross orbital populations: 1 1 1 H 1S 0.52121 2 2S 0.28187 3 2 C 1S 1.99681 4 2S 0.64196 5 2PX 0.64991 6 2PY 0.70220 7 2PZ 0.68728 8 3S 0.57375 9 3PX 0.27889 10 3PY 0.31620 11 3PZ 0.23077 12 4XX 0.00179 13 4YY 0.01435 14 4ZZ 0.02695 15 4XY 0.00694 16 4XZ 0.01665 17 4YZ 0.01583 18 3 C 1S 1.99654 19 2S 0.66373 20 2PX 0.70716 21 2PY 0.72029 22 2PZ 0.57461 23 3S 0.49057 24 3PX 0.22687 25 3PY 0.28411 26 3PZ 0.42598 27 4XX 0.01410 28 4YY 0.03716 29 4ZZ -0.01504 30 4XY 0.01497 31 4XZ 0.00636 32 4YZ 0.00397 33 4 C 1S 1.99681 34 2S 0.64196 35 2PX 0.64911 36 2PY 0.70191 37 2PZ 0.68826 38 3S 0.57381 39 3PX 0.25427 40 3PY 0.32552 41 3PZ 0.24616 42 4XX 0.01683 43 4YY 0.00836 44 4ZZ 0.01980 45 4XY 0.00763 46 4XZ 0.01408 47 4YZ 0.01579 48 5 C 1S 1.99687 49 2S 0.63956 50 2PX 0.64805 51 2PY 0.69883 52 2PZ 0.66818 53 3S 0.59869 54 3PX 0.25393 55 3PY 0.33315 56 3PZ 0.35252 57 4XX 0.02069 58 4YY 0.02653 59 4ZZ -0.00364 60 4XY 0.01853 61 4XZ 0.01326 62 4YZ 0.00500 63 6 C 1S 1.99654 64 2S 0.66373 65 2PX 0.73411 66 2PY 0.69167 67 2PZ 0.57627 68 3S 0.49058 69 3PX 0.28732 70 3PY 0.22089 71 3PZ 0.42875 72 4XX 0.03439 73 4YY 0.01775 74 4ZZ -0.01449 75 4XY 0.01281 76 4XZ 0.00567 77 4YZ 0.00539 78 7 C 1S 1.99687 79 2S 0.63957 80 2PX 0.71057 81 2PY 0.63462 82 2PZ 0.66994 83 3S 0.59865 84 3PX 0.38364 85 3PY 0.19767 86 3PZ 0.35823 87 4XX 0.03095 88 4YY 0.01881 89 4ZZ -0.00450 90 4XY 0.01505 91 4XZ 0.00622 92 4YZ 0.01385 93 8 H 1S 0.52120 94 2S 0.28188 95 9 H 1S 0.52928 96 2S 0.27872 97 10 H 1S 0.52547 98 2S 0.28166 99 11 H 1S 0.52928 100 2S 0.27872 101 12 H 1S 0.52547 102 2S 0.28165 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.465868 0.373147 0.001520 -0.012373 -0.013245 0.001602 2 C 0.373147 5.312013 -0.058029 0.105441 0.283366 -0.061613 3 C 0.001520 -0.058029 4.986191 -0.061632 -0.090656 0.669131 4 C -0.012373 0.105441 -0.061632 5.312269 0.253963 -0.058046 5 C -0.013245 0.283366 -0.090656 0.253963 5.199447 0.368182 6 C 0.001602 -0.061613 0.669131 -0.058046 0.368182 4.986207 7 C -0.010422 0.254028 0.368201 0.283289 -0.087241 -0.090651 8 H -0.002451 -0.012371 0.001604 0.373137 -0.010417 0.001522 9 H -0.000332 -0.021788 0.002932 -0.017999 0.386082 -0.022394 10 H -0.000002 0.002262 -0.025064 0.001794 -0.030653 0.379573 11 H -0.000247 -0.017997 -0.022391 -0.021796 0.007657 0.002933 12 H 0.000005 0.001801 0.379575 0.002256 0.003671 -0.025063 7 8 9 10 11 12 1 H -0.010422 -0.002451 -0.000332 -0.000002 -0.000247 0.000005 2 C 0.254028 -0.012371 -0.021788 0.002262 -0.017997 0.001801 3 C 0.368201 0.001604 0.002932 -0.025064 -0.022391 0.379575 4 C 0.283289 0.373137 -0.017999 0.001794 -0.021796 0.002256 5 C -0.087241 -0.010417 0.386082 -0.030653 0.007657 0.003671 6 C -0.090651 0.001522 -0.022394 0.379573 0.002933 -0.025063 7 C 5.199413 -0.013234 0.007655 0.003671 0.386077 -0.030654 8 H -0.013234 0.465855 -0.000245 0.000006 -0.000331 -0.000002 9 H 0.007655 -0.000245 0.474164 0.000165 -0.000157 -0.000090 10 H 0.003671 0.000006 0.000165 0.475796 -0.000090 -0.000330 11 H 0.386077 -0.000331 -0.000157 -0.000090 0.474176 0.000165 12 H -0.030654 -0.000002 -0.000090 -0.000330 0.000165 0.475787 Mulliken atomic charges: 1 1 H 0.196929 2 C -0.160261 3 C -0.151382 4 C -0.160303 5 C -0.270156 6 C -0.151382 7 C -0.270132 8 H 0.196927 9 H 0.192007 10 H 0.192871 11 H 0.192002 12 H 0.192879 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C 0.036669 3 C 0.041497 4 C 0.036623 5 C -0.078149 6 C 0.041490 7 C -0.078130 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): = 396.8306 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3709 Y= 0.6317 Z= -0.0555 Tot= 0.7346 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.9133 YY= -32.8228 ZZ= -36.8976 XY= -0.0845 XZ= -1.1152 YZ= 0.2225 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2979 YY= 1.3884 ZZ= -2.6863 XY= -0.0845 XZ= -1.1152 YZ= 0.2225 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2815 YYY= 1.5131 ZZZ= 7.8380 XYY= 0.7863 XXY= 0.7854 XXZ= 4.4125 XZZ= 2.8125 YZZ= 5.2490 YYZ= 1.7857 XYZ= 1.1730 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -186.2367 YYYY= -228.2137 ZZZZ= -96.2947 XXXY= -15.7477 XXXZ= 7.9096 YYYX= -19.5616 YYYZ= 0.9372 ZZZX= 13.7298 ZZZY= -3.2359 XXYY= -70.3954 XXZZ= -49.4671 YYZZ= -54.3526 XXYZ= 1.6338 YYXZ= 3.1412 ZZXY= -3.7434 N-N= 2.144810427333D+02 E-N=-1.932118507781D+03 KE= 4.610534194117D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O 0.00000 16.00986 2 O 0.00000 16.02123 3 O 0.00000 16.01289 4 O 0.00000 16.01485 5 O 0.00000 15.99186 6 O 0.00000 16.01194 7 O 0.00000 1.40010 8 O 0.00000 1.53046 9 O 0.00000 1.40480 10 O 0.00000 1.27785 11 O 0.00000 1.33213 12 O 0.00000 1.18197 13 O 0.00000 0.97529 14 O 0.00000 1.10332 15 O 0.00000 1.24503 16 O 0.00000 1.30579 17 O 0.00000 1.31687 18 O 0.00000 1.32936 19 O 0.00000 1.13879 20 O 0.00000 1.77480 21 O 0.00000 3.06392 22 V 0.00000 1.32681 23 V 0.00000 2.83612 24 V 0.00000 1.26037 25 V 0.00000 0.79984 26 V 0.00000 0.99529 27 V 0.00000 1.90900 28 V 0.00000 1.03492 29 V 0.00000 1.05447 30 V 0.00000 2.81333 31 V 0.00000 1.28579 32 V 0.00000 0.91567 33 V 0.00000 1.13151 34 V 0.00000 0.82828 35 V 0.00000 1.31133 36 V 0.00000 1.75372 37 V 0.00000 1.40790 38 V 0.00000 1.53281 39 V 0.00000 2.68432 40 V 0.00000 2.70269 41 V 0.00000 1.76163 42 V 0.00000 2.39551 43 V 0.00000 2.11067 44 V 0.00000 2.53032 45 V 0.00000 2.21148 46 V 0.00000 2.55180 47 V 0.00000 1.19607 48 V 0.00000 2.52899 49 V 0.00000 2.04456 50 V 0.00000 2.34332 51 V 0.00000 2.58229 52 V 0.00000 2.43723 53 V 0.00000 1.45260 54 V 0.00000 2.67587 55 V 0.00000 2.25001 56 V 0.00000 2.41314 57 V 0.00000 2.84726 58 V 0.00000 2.51492 59 V 0.00000 2.69137 60 V 0.00000 2.65382 61 V 0.00000 2.15532 62 V 0.00000 2.73906 63 V 0.00000 1.42094 64 V 0.00000 2.34157 65 V 0.00000 1.00390 66 V 0.00000 1.84098 67 V 0.00000 3.26324 68 V 0.00000 10.17035 69 V 0.00000 10.50651 70 V 0.00000 3.52991 71 V 0.00000 3.35299 72 V 0.00000 3.06370 73 V 0.00000 10.17639 74 V 0.00000 2.92773 75 V 0.00000 3.05627 76 V 0.00000 2.89871 77 V 0.00000 2.94908 78 V 0.00000 3.80400 79 V 0.00000 10.64512 80 V 0.00000 4.47583 81 V 0.00000 3.63526 82 V 0.00000 4.16062 83 V 0.00000 3.46736 84 V 0.00000 4.27341 85 V 0.00000 3.54145 86 V 0.00000 4.40163 87 V 0.00000 3.82282 88 V 0.00000 3.87702 89 V 0.00000 4.14111 90 V 0.00000 4.24482 91 V 0.00000 10.19306 92 V 0.00000 3.68332 93 V 0.00000 3.41147 94 V 0.00000 10.66324 95 V 0.00000 4.27629 96 V 0.00000 4.30655 97 V 0.00000 4.37265 98 V 0.00000 4.82228 99 V 0.00000 3.58367 100 V 0.00000 3.58646 101 V 0.00000 3.07510 102 V 0.00000 2.57447 Total kinetic energy from orbitals= 2.348862433421D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Apr 3 10:42:28 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l9999.exe) 1\1\GINC-CX1-3-2-2\FOpt\CASSCF\6-31G(d)\C6H6\ALASORO\03-Apr-2009\0\\#p CAS(6,6)/6-31G(d) Opt Guess=read freq Pop=Full Nosymm scfcon=7\\S0\\0 ,1\H,0.4742151247,1.6059335753,-1.6308712778\C,0.2965293095,0.89848645 03,-0.845206917\C,-0.0900042487,-1.4473081833,-0.1466774835\C,0.700016 6797,0.7844484355,0.528181471\C,-0.7994135255,0.689213709,0.1673372236 \C,-1.2002443642,-0.7669663368,0.1774781427\C,0.9776910524,-0.40056451 97,-0.3600241554\H,1.2875025804,1.3813155219,1.1974604606\H,-1.4737082 655,1.4898688313,0.4138174124\H,-2.1759839182,-1.1439336342,0.41258967 72\H,1.984350589,-0.6346987543,-0.6571359317\H,0.0440489863,-2.5057940 951,-0.2519476221\\Version=EM64L-G03RevE.01\HF=-230.634695\RMSD=0.000e +00\RMSF=2.217e-05\Thermal=0.\Dipole=0.1459198,0.2485182,-0.0218399\PG =C01 [X(C6H6)]\\@ You don't have to suffer to be a poet. Adolescence is enough suffering for anyone. -- John Ciardi Leave Link 9999 at Fri Apr 3 10:42:30 2009, MaxMem= 157286400 cpu: 0.0 Job cpu time: 0 days 0 hours 25 minutes 25.7 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 03 at Fri Apr 3 10:42:30 2009. (Enter /apps/gaussian/g03_e01/g03/l1.exe) Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #P Geom=AllCheck Guess=Read SCRF=Check GenChk CASSCF/6-31G(d) Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3; 2/15=1,40=1/2; 3/5=1,6=6,7=1,16=1,25=1,32=1,70=2,71=2/1,2,3; 4/5=1,7=6,17=6,18=6/1,5; 5/5=2,6=7,17=1000200,38=6/10; 8/6=4,10=90,11=11/1; 11/31=1,42=1,45=1/1; 10/6=1,31=1/3; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1,46=1/3; 99//99; Leave Link 1 at Fri Apr 3 10:42:31 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l101.exe) -- S0 -- Redundant internal coordinates taken from checkpoint file: /work/alasoro/benzene/benz_cas_s0_nonpln_dist_631g.chk Charge = 0 Multiplicity = 1 H,0,0.4742151247,1.6059335753,-1.6308712778 C,0,0.2965293095,0.8984864503,-0.845206917 C,0,-0.0900042487,-1.4473081833,-0.1466774835 C,0,0.7000166797,0.7844484355,0.528181471 C,0,-0.7994135255,0.689213709,0.1673372236 C,0,-1.2002443642,-0.7669663368,0.1774781427 C,0,0.9776910524,-0.4005645197,-0.3600241554 H,0,1.2875025804,1.3813155219,1.1974604606 H,0,-1.4737082655,1.4898688313,0.4138174124 H,0,-2.1759839182,-1.1439336342,0.4125896772 H,0,1.984350589,-0.6346987543,-0.6571359317 H,0,0.0440489863,-2.5057940951,-0.2519476221 Recover connectivity data from disk. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 1 12 12 12 12 12 12 1 1 1 AtmWgt= 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 0 0 0 0 0 0 1 1 1 AtZEff= -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 Atom 11 12 IAtWgt= 1 1 AtmWgt= 1.0078250 1.0078250 NucSpn= 1 1 AtZEff= -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 Leave Link 101 at Fri Apr 3 10:42:32 2009, MaxMem= 157286400 cpu: 0.0 (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) 1.0721 calculate D2E/DX2 analytically ! ! R2 R(2,4) 1.436 calculate D2E/DX2 analytically ! ! R3 R(2,5) 1.5067 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.545 calculate D2E/DX2 analytically ! ! R5 R(3,6) 1.3419 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.5104 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.0721 calculate D2E/DX2 analytically ! ! R8 R(4,7) 1.5067 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0721 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.5104 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0754 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0721 calculate D2E/DX2 analytically ! ! R13 R(7,11) 1.0754 calculate D2E/DX2 analytically ! ! A1 A(1,2,4) 134.971 calculate D2E/DX2 analytically ! ! A2 A(1,2,5) 134.8062 calculate D2E/DX2 analytically ! ! A3 A(1,2,7) 135.392 calculate D2E/DX2 analytically ! ! A4 A(4,2,5) 63.2955 calculate D2E/DX2 analytically ! ! A5 A(5,2,7) 89.5911 calculate D2E/DX2 analytically ! ! A6 A(6,3,7) 105.5237 calculate D2E/DX2 analytically ! ! A7 A(6,3,12) 128.8836 calculate D2E/DX2 analytically ! ! A8 A(7,3,12) 125.5894 calculate D2E/DX2 analytically ! ! A9 A(2,4,8) 134.979 calculate D2E/DX2 analytically ! ! A10 A(7,4,8) 134.8205 calculate D2E/DX2 analytically ! ! A11 A(2,5,6) 109.3574 calculate D2E/DX2 analytically ! ! A12 A(2,5,9) 120.4444 calculate D2E/DX2 analytically ! ! A13 A(6,5,9) 123.3579 calculate D2E/DX2 analytically ! ! A14 A(3,6,5) 105.5229 calculate D2E/DX2 analytically ! ! A15 A(3,6,10) 128.8817 calculate D2E/DX2 analytically ! ! A16 A(5,6,10) 125.5907 calculate D2E/DX2 analytically ! ! A17 A(2,7,3) 108.3861 calculate D2E/DX2 analytically ! ! A18 A(2,7,11) 120.5983 calculate D2E/DX2 analytically ! ! A19 A(3,7,4) 109.3609 calculate D2E/DX2 analytically ! ! A20 A(3,7,11) 123.3585 calculate D2E/DX2 analytically ! ! A21 A(4,7,11) 120.4382 calculate D2E/DX2 analytically ! ! D1 D(1,2,4,8) 1.4781 calculate D2E/DX2 analytically ! ! D2 D(5,2,4,8) -126.2929 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,6) 132.4196 calculate D2E/DX2 analytically ! ! D4 D(1,2,5,9) -19.5268 calculate D2E/DX2 analytically ! ! D5 D(4,2,5,6) -99.5985 calculate D2E/DX2 analytically ! ! D6 D(4,2,5,9) 108.4552 calculate D2E/DX2 analytically ! ! D7 D(7,2,5,6) -42.696 calculate D2E/DX2 analytically ! ! D8 D(7,2,5,9) 165.3577 calculate D2E/DX2 analytically ! ! D9 D(1,2,7,3) -132.8801 calculate D2E/DX2 analytically ! ! D10 D(1,2,7,11) 17.5497 calculate D2E/DX2 analytically ! ! D11 D(5,2,7,3) 42.1849 calculate D2E/DX2 analytically ! ! D12 D(5,2,7,11) -167.3852 calculate D2E/DX2 analytically ! ! D13 D(7,3,6,5) -0.322 calculate D2E/DX2 analytically ! ! D14 D(7,3,6,10) -179.5609 calculate D2E/DX2 analytically ! ! D15 D(12,3,6,5) -179.6807 calculate D2E/DX2 analytically ! ! D16 D(12,3,6,10) 1.0805 calculate D2E/DX2 analytically ! ! D17 D(6,3,7,2) -29.0048 calculate D2E/DX2 analytically ! ! D18 D(6,3,7,4) 30.6097 calculate D2E/DX2 analytically ! ! D19 D(6,3,7,11) -178.4368 calculate D2E/DX2 analytically ! ! D20 D(12,3,7,2) 150.3813 calculate D2E/DX2 analytically ! ! D21 D(12,3,7,4) -150.0042 calculate D2E/DX2 analytically ! ! D22 D(12,3,7,11) 0.9493 calculate D2E/DX2 analytically ! ! D23 D(8,4,7,3) 132.4142 calculate D2E/DX2 analytically ! ! D24 D(8,4,7,11) -19.5285 calculate D2E/DX2 analytically ! ! D25 D(2,5,6,3) 30.6004 calculate D2E/DX2 analytically ! ! D26 D(2,5,6,10) -150.1282 calculate D2E/DX2 analytically ! ! D27 D(9,5,6,3) -178.4401 calculate D2E/DX2 analytically ! ! D28 D(9,5,6,10) 0.8313 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Apr 3 10:42:33 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 0.474215 1.605934 -1.630871 2 6 0 0.296529 0.898486 -0.845207 3 6 0 -0.090004 -1.447308 -0.146677 4 6 0 0.700017 0.784448 0.528181 5 6 0 -0.799414 0.689214 0.167337 6 6 0 -1.200244 -0.766966 0.177478 7 6 0 0.977691 -0.400565 -0.360024 8 1 0 1.287503 1.381316 1.197460 9 1 0 -1.473708 1.489869 0.413817 10 1 0 -2.175984 -1.143934 0.412590 11 1 0 1.984351 -0.634699 -0.657136 12 1 0 0.044049 -2.505794 -0.251948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.072064 0.000000 3 C 3.441433 2.477923 0.000000 4 C 2.321063 1.435967 2.461769 0.000000 5 C 2.386642 1.506696 2.273014 1.545176 0.000000 6 C 3.421198 2.461696 1.341855 2.478078 1.510374 7 C 2.427875 1.544965 1.510352 1.506741 2.150309 8 H 2.951500 2.321129 3.421307 1.072065 2.428040 9 H 2.826416 2.251359 3.294814 2.288182 1.075395 10 H 4.331404 3.444830 2.180855 3.464592 2.305542 11 H 2.872125 2.287962 2.285574 2.251326 3.190900 12 H 4.358070 3.464799 1.072121 3.444502 3.330961 6 7 8 9 10 6 C 0.000000 7 C 2.273007 0.000000 8 H 3.441564 2.386805 0.000000 9 H 2.285595 3.190913 2.872310 0.000000 10 H 1.072124 3.330945 4.357596 2.725822 0.000000 11 H 3.294802 1.075387 2.826559 4.197487 4.325739 12 H 2.180870 2.305506 4.330887 4.325755 2.687902 11 12 11 H 0.000000 12 H 2.725793 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): 7.4509730 5.2810855 3.8857613 Leave Link 202 at Fri Apr 3 10:42:35 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 214.4810427333 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 Fri Apr 3 10:42:36 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.291D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Fri Apr 3 10:42:37 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 3 10:42:39 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_s0_nonpln_dist_631g.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Apr 3 10:42:40 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 PRIMARY BASIS FUNCTION= 1 2 3 1 2 3 2 SYMMETRY TYPE = 1 1 2 3 1 2 4 3 SYMMETRY TYPE = 1 1 2 4 1 2 4 4 SYMMETRY TYPE = 1 1 2 3 1 3 4 5 SYMMETRY TYPE = 1 1 2 3 1 2 5 6 SYMMETRY TYPE = 1 1 2 4 1 3 4 7 SYMMETRY TYPE = 1 1 2 4 1 2 5 8 SYMMETRY TYPE = 1 1 2 3 2 3 4 9 SYMMETRY TYPE = 1 1 2 3 1 3 5 10 SYMMETRY TYPE = 1 1 2 3 1 2 6 11 SYMMETRY TYPE = 1 1 3 4 1 3 4 12 SYMMETRY TYPE = 1 1 2 4 2 3 4 13 SYMMETRY TYPE = 1 1 2 4 1 3 5 14 SYMMETRY TYPE = 1 1 2 5 1 2 5 15 SYMMETRY TYPE = 1 1 2 4 1 2 6 16 SYMMETRY TYPE = 1 1 2 3 2 3 5 17 SYMMETRY TYPE = 1 1 2 3 1 4 5 18 SYMMETRY TYPE = 1 1 2 3 1 3 6 19 SYMMETRY TYPE = 1 1 3 4 2 3 4 20 SYMMETRY TYPE = 1 1 3 4 1 3 5 21 SYMMETRY TYPE = 1 1 2 4 2 3 5 22 SYMMETRY TYPE = 1 1 2 5 1 3 5 23 SYMMETRY TYPE = 1 1 2 4 1 4 5 24 SYMMETRY TYPE = 1 1 2 4 1 3 6 25 SYMMETRY TYPE = 1 1 2 5 1 2 6 26 SYMMETRY TYPE = 1 1 2 3 2 4 5 27 SYMMETRY TYPE = 1 1 2 3 2 3 6 28 SYMMETRY TYPE = 1 1 2 3 1 4 6 29 SYMMETRY TYPE = 1 2 3 4 2 3 4 30 SYMMETRY TYPE = 1 1 3 4 2 3 5 31 SYMMETRY TYPE = 1 1 3 5 1 3 5 32 SYMMETRY TYPE = 1 1 3 4 1 4 5 33 SYMMETRY TYPE = 1 1 3 4 1 3 6 34 SYMMETRY TYPE = 1 1 2 5 2 3 5 35 SYMMETRY TYPE = 1 1 2 4 2 4 5 36 SYMMETRY TYPE = 1 1 2 4 2 3 6 37 SYMMETRY TYPE = 1 1 2 5 1 4 5 38 SYMMETRY TYPE = 1 1 2 5 1 3 6 39 SYMMETRY TYPE = 1 1 2 4 1 4 6 40 SYMMETRY TYPE = 1 1 2 6 1 2 6 41 SYMMETRY TYPE = 1 1 2 3 3 4 5 42 SYMMETRY TYPE = 1 1 2 3 2 4 6 43 SYMMETRY TYPE = 1 1 2 3 1 5 6 44 SYMMETRY TYPE = 1 2 3 4 2 3 5 45 SYMMETRY TYPE = 1 1 3 5 2 3 5 46 SYMMETRY TYPE = 1 1 3 4 2 4 5 47 SYMMETRY TYPE = 1 1 3 4 2 3 6 48 SYMMETRY TYPE = 1 1 3 5 1 4 5 49 SYMMETRY TYPE = 1 1 3 5 1 3 6 50 SYMMETRY TYPE = 1 1 3 4 1 4 6 51 SYMMETRY TYPE = 1 1 2 5 2 4 5 52 SYMMETRY TYPE = 1 1 2 5 2 3 6 53 SYMMETRY TYPE = 1 1 2 4 3 4 5 54 SYMMETRY TYPE = 1 1 2 4 2 4 6 55 SYMMETRY TYPE = 1 1 2 5 1 4 6 56 SYMMETRY TYPE = 1 1 2 6 1 3 6 57 SYMMETRY TYPE = 1 1 2 4 1 5 6 58 SYMMETRY TYPE = 1 1 2 3 3 4 6 59 SYMMETRY TYPE = 1 1 2 3 2 5 6 60 SYMMETRY TYPE = 1 2 3 5 2 3 5 61 SYMMETRY TYPE = 1 2 3 4 2 4 5 62 SYMMETRY TYPE = 1 2 3 4 2 3 6 63 SYMMETRY TYPE = 1 1 3 5 2 4 5 64 SYMMETRY TYPE = 1 1 3 5 2 3 6 65 SYMMETRY TYPE = 1 1 3 4 3 4 5 66 SYMMETRY TYPE = 1 1 3 4 2 4 6 67 SYMMETRY TYPE = 1 1 4 5 1 4 5 68 SYMMETRY TYPE = 1 1 3 5 1 4 6 69 SYMMETRY TYPE = 1 1 3 6 1 3 6 70 SYMMETRY TYPE = 1 1 3 4 1 5 6 71 SYMMETRY TYPE = 1 1 2 5 3 4 5 72 SYMMETRY TYPE = 1 1 2 5 2 4 6 73 SYMMETRY TYPE = 1 1 2 6 2 3 6 74 SYMMETRY TYPE = 1 1 2 4 3 4 6 75 SYMMETRY TYPE = 1 1 2 4 2 5 6 76 SYMMETRY TYPE = 1 1 2 6 1 4 6 77 SYMMETRY TYPE = 1 1 2 5 1 5 6 78 SYMMETRY TYPE = 1 1 2 3 3 5 6 79 SYMMETRY TYPE = 1 2 3 5 2 4 5 80 SYMMETRY TYPE = 1 2 3 5 2 3 6 81 SYMMETRY TYPE = 1 2 3 4 3 4 5 82 SYMMETRY TYPE = 1 2 3 4 2 4 6 83 SYMMETRY TYPE = 1 1 4 5 2 4 5 84 SYMMETRY TYPE = 1 1 3 5 3 4 5 85 SYMMETRY TYPE = 1 1 3 5 2 4 6 86 SYMMETRY TYPE = 1 1 3 6 2 3 6 87 SYMMETRY TYPE = 1 1 3 4 3 4 6 88 SYMMETRY TYPE = 1 1 3 4 2 5 6 89 SYMMETRY TYPE = 1 1 4 5 1 4 6 90 SYMMETRY TYPE = 1 1 3 6 1 4 6 91 SYMMETRY TYPE = 1 1 3 5 1 5 6 92 SYMMETRY TYPE = 1 1 2 5 3 4 6 93 SYMMETRY TYPE = 1 1 2 6 2 4 6 94 SYMMETRY TYPE = 1 1 2 5 2 5 6 95 SYMMETRY TYPE = 1 1 2 4 3 5 6 96 SYMMETRY TYPE = 1 1 2 6 1 5 6 97 SYMMETRY TYPE = 1 1 2 3 4 5 6 98 SYMMETRY TYPE = 1 2 4 5 2 4 5 99 SYMMETRY TYPE = 1 2 3 5 3 4 5 100 SYMMETRY TYPE = 1 2 3 5 2 4 6 101 SYMMETRY TYPE = 1 2 3 6 2 3 6 102 SYMMETRY TYPE = 1 2 3 4 3 4 6 103 SYMMETRY TYPE = 1 2 3 4 2 5 6 104 SYMMETRY TYPE = 1 1 4 5 3 4 5 105 SYMMETRY TYPE = 1 1 4 5 2 4 6 106 SYMMETRY TYPE = 1 1 3 5 3 4 6 107 SYMMETRY TYPE = 1 1 3 6 2 4 6 108 SYMMETRY TYPE = 1 1 3 5 2 5 6 109 SYMMETRY TYPE = 1 1 3 4 3 5 6 110 SYMMETRY TYPE = 1 1 4 6 1 4 6 111 SYMMETRY TYPE = 1 1 4 5 1 5 6 112 SYMMETRY TYPE = 1 1 3 6 1 5 6 113 SYMMETRY TYPE = 1 1 2 6 3 4 6 114 SYMMETRY TYPE = 1 1 2 5 3 5 6 115 SYMMETRY TYPE = 1 1 2 6 2 5 6 116 SYMMETRY TYPE = 1 1 2 4 4 5 6 117 SYMMETRY TYPE = 1 2 4 5 3 4 5 118 SYMMETRY TYPE = 1 2 4 5 2 4 6 119 SYMMETRY TYPE = 1 2 3 5 3 4 6 120 SYMMETRY TYPE = 1 2 3 6 2 4 6 121 SYMMETRY TYPE = 1 2 3 5 2 5 6 122 SYMMETRY TYPE = 1 2 3 4 3 5 6 123 SYMMETRY TYPE = 1 1 4 5 3 4 6 124 SYMMETRY TYPE = 1 1 4 6 2 4 6 125 SYMMETRY TYPE = 1 1 4 5 2 5 6 126 SYMMETRY TYPE = 1 1 3 6 3 4 6 127 SYMMETRY TYPE = 1 1 3 5 3 5 6 128 SYMMETRY TYPE = 1 1 3 6 2 5 6 129 SYMMETRY TYPE = 1 1 3 4 4 5 6 130 SYMMETRY TYPE = 1 1 4 6 1 5 6 131 SYMMETRY TYPE = 1 1 2 6 3 5 6 132 SYMMETRY TYPE = 1 1 2 5 4 5 6 133 SYMMETRY TYPE = 1 3 4 5 3 4 5 134 SYMMETRY TYPE = 1 2 4 5 3 4 6 135 SYMMETRY TYPE = 1 2 4 6 2 4 6 136 SYMMETRY TYPE = 1 2 4 5 2 5 6 137 SYMMETRY TYPE = 1 2 3 6 3 4 6 138 SYMMETRY TYPE = 1 2 3 5 3 5 6 139 SYMMETRY TYPE = 1 2 3 6 2 5 6 140 SYMMETRY TYPE = 1 2 3 4 4 5 6 141 SYMMETRY TYPE = 1 1 4 6 3 4 6 142 SYMMETRY TYPE = 1 1 4 5 3 5 6 143 SYMMETRY TYPE = 1 1 4 6 2 5 6 144 SYMMETRY TYPE = 1 1 3 6 3 5 6 145 SYMMETRY TYPE = 1 1 3 5 4 5 6 146 SYMMETRY TYPE = 1 1 5 6 1 5 6 147 SYMMETRY TYPE = 1 1 2 6 4 5 6 148 SYMMETRY TYPE = 1 3 4 5 3 4 6 149 SYMMETRY TYPE = 1 2 4 6 3 4 6 150 SYMMETRY TYPE = 1 2 4 5 3 5 6 151 SYMMETRY TYPE = 1 2 4 6 2 5 6 152 SYMMETRY TYPE = 1 2 3 6 3 5 6 153 SYMMETRY TYPE = 1 2 3 5 4 5 6 154 SYMMETRY TYPE = 1 1 4 6 3 5 6 155 SYMMETRY TYPE = 1 1 4 5 4 5 6 156 SYMMETRY TYPE = 1 1 5 6 2 5 6 157 SYMMETRY TYPE = 1 1 3 6 4 5 6 158 SYMMETRY TYPE = 1 3 4 6 3 4 6 159 SYMMETRY TYPE = 1 3 4 5 3 5 6 160 SYMMETRY TYPE = 1 2 4 6 3 5 6 161 SYMMETRY TYPE = 1 2 4 5 4 5 6 162 SYMMETRY TYPE = 1 2 5 6 2 5 6 163 SYMMETRY TYPE = 1 2 3 6 4 5 6 164 SYMMETRY TYPE = 1 1 5 6 3 5 6 165 SYMMETRY TYPE = 1 1 4 6 4 5 6 166 SYMMETRY TYPE = 1 3 4 6 3 5 6 167 SYMMETRY TYPE = 1 3 4 5 4 5 6 168 SYMMETRY TYPE = 1 2 5 6 3 5 6 169 SYMMETRY TYPE = 1 2 4 6 4 5 6 170 SYMMETRY TYPE = 1 1 5 6 4 5 6 171 SYMMETRY TYPE = 1 3 5 6 3 5 6 172 SYMMETRY TYPE = 1 3 4 6 4 5 6 173 SYMMETRY TYPE = 1 2 5 6 4 5 6 174 SYMMETRY TYPE = 1 3 5 6 4 5 6 175 SYMMETRY TYPE = 1 4 5 6 4 5 6 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94017 LenMCI= 51962. Leave Link 405 at Fri Apr 3 10:42:43 2009, MaxMem= 157286400 cpu: 1.5 (Enter /apps/gaussian/g03_e01/g03/l510.exe) Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-07 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 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. First order MCSCF but last itn is Quadratic Defining IBUGAM 2ND ORD PT ENERGY CV 0.000000 CU 0.000000 UV 0.000000 TOTAL -230.634695 ITN= 1 MaxIt= 64 E= -230.6346950171 DE=-2.31D+02 Acc= 1.00D-07 Lan= 0 ITN= 2 MaxIt= 64 E= -230.6346950248 DE=-7.72D-09 Acc= 1.00D-07 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.6346950286 ( 110) 0.9640534 ( 135)-0.2097304 ( 70)-0.0866784 ( 67)-0.0620519 ( 68) 0.0584971 ( 146)-0.0506666 ( 69)-0.0494270 ( 11)-0.0486101 ( 129) 0.0210760 ( 105) 0.0210370 ( 103) 0.0193868 ( 170) 0.0179296 ( 93) 0.0168065 ( 57) 0.0152849 ( 126)-0.0150502 ( 98) 0.0140794 ( 6) 0.0138586 ( 100)-0.0134530 ( 116)-0.0134159 ( 107)-0.0123273 ( 149)-0.0120012 ( 31) 0.0114493 ( 162) 0.0113810 ( 101) 0.0113484 ( 123) 0.0113420 ( 29) 0.0108367 ( 56) 0.0102971 ( 113) 0.0098480 ( 3)-0.0069346 ( 55)-0.0068579 ( 175)-0.0042322 ( 163)-0.0039779 ( 84) 0.0037042 ( 161) 0.0034260 ( 102) 0.0032868 ( 36) 0.0032525 ( 40)-0.0027455 ( 60)-0.0026814 ( 22)-0.0026394 ( 158)-0.0026135 ( 160) 0.0023960 ( 35)-0.0022367 ( 115) 0.0021776 ( 64)-0.0020579 ( 63) 0.0018734 ( 71)-0.0016442 ( 82) 0.0012650 ( 52) 0.0009905 ( 59) 0.0009712 ( 119)-0.0009498 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.190699D+01 2 -0.538578D-06 0.926387D-01 3 0.211654D-05 0.808139D-07 0.237226D-01 4 -0.392259D-07 0.147596D-05 0.183727D-05 0.197601D+01 5 -0.347104D-05 0.175763D-06 -0.192784D-06 -0.309244D-05 0.275411D-01 6 0.311145D-06 0.136712D-05 -0.819065D-06 -0.235066D-06 -0.897636D-06 6 6 0.197310D+01 MCSCF converged. Leave Link 510 at Fri Apr 3 10:44:28 2009, MaxMem= 157286400 cpu: 103.5 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Fri Apr 3 10:44:29 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Not using compressed storage, NAtomX= 12. Will process 12 centers per pass. Leave Link 1101 at Fri Apr 3 10:44:31 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l1003.exe) NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 2 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 12. Leave Link 1003 at Fri Apr 3 10:44:57 2009, MaxMem= 157286400 cpu: 25.0 (Enter /apps/gaussian/g03_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=3. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 H 1S 0.00055 0.00002 -0.00024 0.00016 -0.00007 2 2S 0.00073 0.00149 -0.00062 0.00023 -0.00072 3 2 C 1S -0.70394 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3S 0.57380 39 3PX 0.25428 40 3PY 0.32552 41 3PZ 0.24616 42 4XX 0.01683 43 4YY 0.00836 44 4ZZ 0.01980 45 4XY 0.00763 46 4XZ 0.01408 47 4YZ 0.01579 48 5 C 1S 1.99687 49 2S 0.63957 50 2PX 0.64805 51 2PY 0.69883 52 2PZ 0.66818 53 3S 0.59869 54 3PX 0.25393 55 3PY 0.33315 56 3PZ 0.35252 57 4XX 0.02069 58 4YY 0.02652 59 4ZZ -0.00364 60 4XY 0.01853 61 4XZ 0.01326 62 4YZ 0.00500 63 6 C 1S 1.99654 64 2S 0.66373 65 2PX 0.73412 66 2PY 0.69167 67 2PZ 0.57627 68 3S 0.49058 69 3PX 0.28733 70 3PY 0.22089 71 3PZ 0.42874 72 4XX 0.03439 73 4YY 0.01775 74 4ZZ -0.01449 75 4XY 0.01281 76 4XZ 0.00567 77 4YZ 0.00539 78 7 C 1S 1.99687 79 2S 0.63958 80 2PX 0.71057 81 2PY 0.63462 82 2PZ 0.66994 83 3S 0.59865 84 3PX 0.38363 85 3PY 0.19767 86 3PZ 0.35823 87 4XX 0.03095 88 4YY 0.01881 89 4ZZ -0.00450 90 4XY 0.01505 91 4XZ 0.00622 92 4YZ 0.01385 93 8 H 1S 0.52120 94 2S 0.28188 95 9 H 1S 0.52928 96 2S 0.27872 97 10 H 1S 0.52547 98 2S 0.28166 99 11 H 1S 0.52928 100 2S 0.27871 101 12 H 1S 0.52547 102 2S 0.28165 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.465866 0.373148 0.001520 -0.012375 -0.013246 0.001603 2 C 0.373148 5.312010 -0.058033 0.105443 0.283362 -0.061611 3 C 0.001520 -0.058033 4.986185 -0.061629 -0.090657 0.669128 4 C -0.012375 0.105443 -0.061629 5.312270 0.253964 -0.058049 5 C -0.013246 0.283362 -0.090657 0.253964 5.199459 0.368184 6 C 0.001603 -0.061611 0.669128 -0.058049 0.368184 4.986199 7 C -0.010419 0.254019 0.368204 0.283294 -0.087242 -0.090651 8 H -0.002451 -0.012371 0.001604 0.373137 -0.010415 0.001522 9 H -0.000332 -0.021786 0.002933 -0.017996 0.386079 -0.022393 10 H -0.000002 0.002262 -0.025063 0.001794 -0.030652 0.379574 11 H -0.000247 -0.017997 -0.022391 -0.021795 0.007656 0.002933 12 H 0.000005 0.001800 0.379575 0.002256 0.003671 -0.025063 7 8 9 10 11 12 1 H -0.010419 -0.002451 -0.000332 -0.000002 -0.000247 0.000005 2 C 0.254019 -0.012371 -0.021786 0.002262 -0.017997 0.001800 3 C 0.368204 0.001604 0.002933 -0.025063 -0.022391 0.379575 4 C 0.283294 0.373137 -0.017996 0.001794 -0.021795 0.002256 5 C -0.087242 -0.010415 0.386079 -0.030652 0.007656 0.003671 6 C -0.090651 0.001522 -0.022393 0.379574 0.002933 -0.025063 7 C 5.199418 -0.013236 0.007655 0.003671 0.386078 -0.030654 8 H -0.013236 0.465857 -0.000245 0.000005 -0.000331 -0.000002 9 H 0.007655 -0.000245 0.474163 0.000165 -0.000157 -0.000090 10 H 0.003671 0.000005 0.000165 0.475794 -0.000090 -0.000330 11 H 0.386078 -0.000331 -0.000157 -0.000090 0.474171 0.000165 12 H -0.030654 -0.000002 -0.000090 -0.000330 0.000165 0.475789 Mulliken atomic charges: 1 1 H 0.196929 2 C -0.160248 3 C -0.151376 4 C -0.160315 5 C -0.270163 6 C -0.151375 7 C -0.270137 8 H 0.196926 9 H 0.192006 10 H 0.192872 11 H 0.192006 12 H 0.192877 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C 0.036681 3 C 0.041500 4 C 0.036611 5 C -0.078158 6 C 0.041497 7 C -0.078131 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): = 396.8304 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3709 Y= 0.6316 Z= -0.0555 Tot= 0.7346 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.9133 YY= -32.8228 ZZ= -36.8974 XY= -0.0845 XZ= -1.1154 YZ= 0.2225 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2979 YY= 1.3883 ZZ= -2.6862 XY= -0.0845 XZ= -1.1154 YZ= 0.2225 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2818 YYY= 1.5130 ZZZ= 7.8379 XYY= 0.7862 XXY= 0.7853 XXZ= 4.4127 XZZ= 2.8124 YZZ= 5.2491 YYZ= 1.7859 XYZ= 1.1730 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -186.2370 YYYY= -228.2139 ZZZZ= -96.2939 XXXY= -15.7479 XXXZ= 7.9086 YYYX= -19.5615 YYYZ= 0.9372 ZZZX= 13.7295 ZZZY= -3.2360 XXYY= -70.3954 XXZZ= -49.4667 YYZZ= -54.3523 XXYZ= 1.6334 YYXZ= 3.1409 ZZXY= -3.7432 N-N= 2.144810427333D+02 E-N=-1.932118751419D+03 KE= 4.610534867759D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O 0.00000 16.00985 2 O 0.00000 16.02123 3 O 0.00000 16.01282 4 O 0.00000 16.01492 5 O 0.00000 15.99186 6 O 0.00000 16.01194 7 O 0.00000 1.40011 8 O 0.00000 1.53047 9 O 0.00000 1.40480 10 O 0.00000 1.27786 11 O 0.00000 1.33213 12 O 0.00000 1.18197 13 O 0.00000 0.97529 14 O 0.00000 1.10332 15 O 0.00000 1.24502 16 O 0.00000 1.30580 17 O 0.00000 1.31688 18 O 0.00000 1.32937 19 O 0.00000 1.13879 20 O 0.00000 1.77480 21 O 0.00000 3.06386 22 V 0.00000 1.32681 23 V 0.00000 2.83606 24 V 0.00000 1.26037 25 V 0.00000 0.79985 26 V 0.00000 0.99529 27 V 0.00000 1.90885 28 V 0.00000 1.03493 29 V 0.00000 1.05447 30 V 0.00000 2.81333 31 V 0.00000 1.28579 32 V 0.00000 0.91567 33 V 0.00000 1.13151 34 V 0.00000 0.82829 35 V 0.00000 1.31134 36 V 0.00000 1.75373 37 V 0.00000 1.40794 38 V 0.00000 1.53287 39 V 0.00000 2.68432 40 V 0.00000 2.70271 41 V 0.00000 1.76162 42 V 0.00000 2.39551 43 V 0.00000 2.11068 44 V 0.00000 2.53030 45 V 0.00000 2.21149 46 V 0.00000 2.55180 47 V 0.00000 1.19607 48 V 0.00000 2.52899 49 V 0.00000 2.04457 50 V 0.00000 2.34333 51 V 0.00000 2.58228 52 V 0.00000 2.43724 53 V 0.00000 1.45259 54 V 0.00000 2.67586 55 V 0.00000 2.25002 56 V 0.00000 2.41313 57 V 0.00000 2.84725 58 V 0.00000 2.51507 59 V 0.00000 2.69137 60 V 0.00000 2.65381 61 V 0.00000 2.15532 62 V 0.00000 2.73907 63 V 0.00000 1.42095 64 V 0.00000 2.34155 65 V 0.00000 1.00391 66 V 0.00000 1.84098 67 V 0.00000 3.26324 68 V 0.00000 10.17035 69 V 0.00000 10.50651 70 V 0.00000 3.52991 71 V 0.00000 3.35299 72 V 0.00000 3.06370 73 V 0.00000 10.17639 74 V 0.00000 2.92774 75 V 0.00000 3.05627 76 V 0.00000 2.89872 77 V 0.00000 2.94908 78 V 0.00000 3.80400 79 V 0.00000 10.64512 80 V 0.00000 4.47583 81 V 0.00000 3.63525 82 V 0.00000 4.16062 83 V 0.00000 3.46737 84 V 0.00000 4.27342 85 V 0.00000 3.54145 86 V 0.00000 4.40163 87 V 0.00000 3.82282 88 V 0.00000 3.87703 89 V 0.00000 4.14112 90 V 0.00000 4.24482 91 V 0.00000 10.19306 92 V 0.00000 3.68333 93 V 0.00000 3.41148 94 V 0.00000 10.66324 95 V 0.00000 4.27629 96 V 0.00000 4.30654 97 V 0.00000 4.37264 98 V 0.00000 4.82228 99 V 0.00000 3.58368 100 V 0.00000 3.58646 101 V 0.00000 3.07510 102 V 0.00000 2.57447 Total kinetic energy from orbitals= 2.348861778886D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Apr 3 10:44:59 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Apr 3 10:45:01 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l702.exe) TWLHES: FMTGEN WAS CALLED 483631 TIMES. Leave Link 702 at Fri Apr 3 10:45:07 2009, MaxMem= 157286400 cpu: 4.6 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral second 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 RysSet: KIntrp= 964340 KCalc= 225 KAssym= 562294 Leave Link 703 at Fri Apr 3 10:45:35 2009, MaxMem= 157286400 cpu: 26.2 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 Full mass-weighted force constant matrix: Low frequencies --- -2.9419 -0.0004 -0.0003 0.0008 2.6696 3.2736 Low frequencies --- 523.0195 543.6998 618.1827 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 523.0195 543.6998 618.1827 Red. masses -- 1.4810 3.8012 2.2445 Frc consts -- 0.2387 0.6620 0.5054 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.13 0.14 0.12 -0.18 0.12 0.05 0.21 0.34 0.15 2 6 0.06 0.07 0.04 -0.12 0.09 0.04 0.05 0.13 -0.06 3 6 0.00 0.00 0.01 0.07 -0.02 0.30 0.04 -0.02 0.15 4 6 -0.03 -0.08 0.05 0.13 -0.06 -0.05 -0.09 -0.12 -0.04 5 6 -0.03 0.01 -0.10 0.01 -0.01 0.06 -0.01 0.01 -0.08 6 6 0.00 0.00 0.01 -0.08 0.01 -0.30 0.05 -0.01 0.15 7 6 -0.03 0.01 -0.10 -0.02 -0.01 -0.06 -0.02 0.00 -0.08 8 1 -0.05 -0.17 0.14 0.19 -0.11 -0.06 -0.18 -0.32 0.21 9 1 -0.04 0.00 -0.11 0.06 -0.03 0.30 0.02 0.00 0.05 10 1 0.16 -0.04 0.62 -0.12 0.02 -0.46 -0.12 0.05 -0.49 11 1 -0.03 0.01 -0.11 -0.08 0.00 -0.30 0.02 -0.01 0.05 12 1 0.16 -0.04 0.62 0.11 -0.04 0.46 -0.14 0.02 -0.49 4 5 6 A A A Frequencies -- 763.9474 774.5055 817.1431 Red. masses -- 5.5545 2.2454 1.6562 Frc consts -- 1.9100 0.7936 0.6516 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.26 0.00 -0.34 -0.01 -0.30 -0.03 -0.06 -0.33 -0.34 2 6 0.14 0.33 0.08 0.03 -0.10 0.15 0.09 -0.04 -0.04 3 6 -0.13 -0.18 -0.02 0.02 0.03 0.05 -0.02 -0.02 -0.02 4 6 0.22 0.27 -0.13 0.11 0.04 0.13 -0.07 0.06 0.03 5 6 -0.01 -0.12 -0.10 -0.08 0.01 -0.12 0.10 -0.02 0.09 6 6 -0.09 -0.19 0.05 -0.01 -0.02 0.06 0.00 -0.02 0.03 7 6 -0.09 -0.05 0.11 -0.05 0.05 -0.12 -0.07 0.06 -0.10 8 1 0.16 -0.18 0.35 0.25 0.15 -0.08 -0.23 -0.16 0.38 9 1 -0.13 -0.24 -0.03 -0.18 0.03 -0.48 0.10 0.00 0.05 10 1 -0.12 -0.07 0.13 -0.08 -0.05 -0.29 -0.15 0.06 -0.45 11 1 -0.14 -0.22 0.06 -0.15 0.07 -0.48 -0.05 0.08 -0.06 12 1 -0.01 -0.16 -0.12 -0.02 0.06 -0.30 0.16 -0.04 0.45 7 8 9 A A A Frequencies -- 831.2303 863.2598 878.8037 Red. masses -- 1.3301 1.6881 4.1383 Frc consts -- 0.5415 0.7412 1.8830 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 0.25 0.24 0.50 0.28 0.34 0.23 -0.03 -0.03 2 6 -0.03 0.03 0.02 0.12 -0.01 -0.01 0.08 -0.03 -0.06 3 6 -0.03 0.00 -0.09 -0.02 -0.06 0.05 -0.01 0.33 0.02 4 6 0.04 -0.02 -0.02 -0.06 0.10 0.00 0.06 -0.07 -0.06 5 6 -0.05 0.00 -0.03 0.03 -0.02 0.10 -0.02 -0.14 0.02 6 6 0.02 -0.01 0.09 -0.04 -0.06 -0.04 -0.29 -0.15 0.07 7 6 0.03 -0.04 0.03 -0.04 0.00 -0.09 0.11 0.09 0.00 8 1 0.15 0.16 -0.28 -0.03 0.53 -0.42 0.13 -0.19 -0.02 9 1 -0.06 -0.02 -0.01 -0.03 -0.06 0.03 0.21 0.02 0.13 10 1 -0.15 0.02 -0.58 -0.03 -0.02 0.09 -0.18 -0.46 0.04 11 1 0.02 -0.06 0.01 -0.04 -0.05 -0.02 0.09 -0.18 0.15 12 1 0.13 -0.04 0.58 -0.01 -0.05 -0.09 0.31 0.38 -0.02 10 11 12 A A A Frequencies -- 916.1536 986.3648 1004.2111 Red. masses -- 2.0140 1.2603 2.7554 Frc consts -- 0.9960 0.7225 1.6371 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.48 -0.24 -0.15 -0.36 0.26 0.14 0.25 0.02 0.05 2 6 0.03 0.00 -0.04 -0.02 -0.01 -0.03 -0.10 -0.01 -0.07 3 6 0.08 -0.01 -0.03 -0.02 -0.04 0.01 -0.06 -0.12 -0.01 4 6 0.01 -0.03 -0.03 0.00 -0.02 0.04 0.05 -0.08 0.08 5 6 -0.08 0.16 0.05 0.09 0.00 0.02 0.15 0.06 -0.14 6 6 0.05 -0.07 -0.02 -0.03 -0.03 -0.01 -0.07 -0.11 0.03 7 6 -0.18 0.00 0.07 -0.04 0.08 -0.03 -0.01 0.18 0.12 8 1 0.43 -0.32 -0.14 0.39 -0.20 -0.14 -0.10 0.22 -0.07 9 1 -0.08 0.14 0.15 -0.03 0.07 -0.52 0.44 0.15 0.34 10 1 0.13 -0.29 -0.03 -0.06 0.06 0.01 -0.14 0.07 0.07 11 1 -0.15 0.03 0.16 0.11 0.07 0.50 -0.11 0.41 -0.39 12 1 0.31 0.03 -0.06 0.08 -0.02 -0.01 0.13 -0.10 -0.06 13 14 15 A A A Frequencies -- 1057.6305 1058.4030 1114.1707 Red. masses -- 2.1312 1.4300 1.2612 Frc consts -- 1.4046 0.9438 0.9225 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.06 -0.06 0.34 -0.20 -0.12 0.30 0.27 0.31 2 6 0.02 0.01 0.02 0.02 -0.01 -0.02 -0.04 -0.06 -0.05 3 6 -0.04 -0.10 0.01 -0.05 -0.04 0.01 -0.01 0.00 -0.01 4 6 -0.01 0.02 -0.02 0.02 -0.02 -0.01 0.03 0.05 -0.06 5 6 -0.09 0.17 0.06 -0.07 -0.10 0.01 0.01 -0.01 0.07 6 6 -0.07 -0.08 0.01 0.01 0.06 0.00 0.00 0.00 -0.01 7 6 0.18 -0.01 -0.07 0.05 0.11 -0.01 0.02 0.01 0.07 8 1 -0.03 -0.07 0.08 0.33 -0.21 -0.12 -0.06 -0.34 0.37 9 1 0.11 0.40 -0.10 -0.27 -0.32 0.18 -0.18 -0.01 -0.45 10 1 0.07 -0.51 -0.05 -0.07 0.29 0.04 0.00 0.01 0.02 11 1 0.29 0.29 0.03 0.17 0.42 0.12 -0.12 0.10 -0.46 12 1 -0.46 -0.17 0.11 -0.29 -0.08 0.08 -0.01 0.00 0.03 16 17 18 A A A Frequencies -- 1200.2333 1227.3068 1230.4074 Red. masses -- 1.3678 1.4459 1.7094 Frc consts -- 1.1609 1.2832 1.5247 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.11 0.04 0.46 -0.23 -0.14 -0.09 -0.23 -0.39 2 6 0.01 -0.01 -0.04 -0.11 0.06 0.00 0.05 0.14 -0.02 3 6 -0.04 0.07 0.01 -0.02 0.01 0.00 0.00 0.02 0.00 4 6 -0.01 0.01 0.04 0.11 -0.07 0.00 -0.10 -0.11 0.00 5 6 0.06 -0.06 -0.04 0.04 -0.01 0.03 0.05 -0.01 0.08 6 6 0.08 0.00 -0.02 0.02 -0.01 0.00 -0.01 -0.01 0.00 7 6 -0.08 0.03 0.04 -0.03 0.03 -0.04 0.04 -0.03 0.08 8 1 0.13 -0.02 -0.05 -0.42 0.30 0.14 0.12 0.14 -0.42 9 1 0.05 -0.11 0.09 -0.17 -0.06 -0.37 -0.17 -0.02 -0.48 10 1 0.29 -0.59 -0.11 0.06 -0.12 -0.03 -0.02 0.00 0.01 11 1 -0.13 -0.02 -0.08 0.06 -0.13 0.40 -0.10 0.09 -0.48 12 1 -0.64 -0.01 0.16 -0.13 0.00 0.04 -0.01 0.02 0.01 19 20 21 A A A Frequencies -- 1295.3999 1324.2015 1399.9432 Red. masses -- 2.0858 1.8212 1.6774 Frc consts -- 2.0622 1.8816 1.9369 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 -0.12 0.13 0.47 -0.22 -0.05 0.10 -0.04 0.02 2 6 0.02 -0.01 0.19 -0.15 0.05 0.05 -0.06 0.01 0.03 3 6 0.02 0.03 -0.01 0.04 0.02 -0.01 -0.06 0.02 0.02 4 6 -0.03 -0.02 -0.19 -0.11 0.11 0.05 -0.03 0.05 0.02 5 6 0.03 -0.09 -0.01 0.07 -0.04 -0.04 0.13 0.05 -0.05 6 6 0.01 0.03 0.00 0.00 -0.04 0.00 -0.04 0.04 0.02 7 6 -0.09 -0.01 0.02 0.06 -0.05 -0.04 0.02 -0.14 -0.03 8 1 -0.15 -0.01 -0.12 0.42 -0.30 -0.04 0.09 -0.06 0.02 9 1 0.50 0.34 -0.21 0.34 0.18 -0.05 -0.34 -0.42 0.13 10 1 0.04 -0.03 -0.02 -0.08 0.19 0.03 0.09 -0.37 -0.05 11 1 0.07 0.62 0.12 0.01 -0.39 0.00 0.20 0.52 0.05 12 1 -0.04 0.02 0.02 -0.20 -0.02 0.04 0.36 0.09 -0.09 22 23 24 A A A Frequencies -- 1471.1718 1529.9167 1689.9633 Red. masses -- 1.8599 2.7808 4.6495 Frc consts -- 2.3717 3.8350 7.8237 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 0.06 0.04 -0.08 -0.16 0.15 0.00 -0.03 0.03 2 6 0.01 -0.01 0.00 0.01 -0.07 0.20 0.00 -0.01 0.04 3 6 0.12 0.11 -0.03 -0.08 0.00 0.02 0.35 -0.16 -0.10 4 6 0.02 0.00 0.00 -0.08 -0.05 -0.19 -0.01 -0.01 -0.04 5 6 0.05 0.09 -0.01 0.11 0.13 -0.03 0.07 -0.01 -0.02 6 6 -0.03 -0.16 0.00 0.04 -0.07 -0.01 -0.30 0.24 0.09 7 6 -0.06 -0.09 0.00 0.06 0.16 0.01 -0.04 0.06 0.02 8 1 -0.10 0.07 0.04 -0.11 -0.17 -0.12 -0.02 -0.02 -0.03 9 1 -0.25 -0.17 0.09 -0.45 -0.39 0.11 -0.19 -0.27 0.03 10 1 -0.28 0.51 0.10 0.02 0.00 0.00 -0.13 -0.46 0.00 11 1 0.03 0.31 0.04 -0.12 -0.59 -0.02 -0.14 -0.30 0.02 12 1 -0.57 0.01 0.15 -0.01 0.02 0.00 -0.33 -0.33 0.07 25 26 27 A A A Frequencies -- 3366.5351 3366.8547 3397.5868 Red. masses -- 1.0921 1.0897 1.0900 Frc consts -- 7.2926 7.2778 7.4135 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.09 -0.10 0.00 0.00 0.00 -0.12 -0.46 0.52 2 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 0.04 -0.04 3 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.03 -0.03 -0.04 5 6 -0.04 0.05 0.02 0.03 -0.04 -0.01 0.00 0.00 0.00 6 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 6 0.05 -0.01 -0.02 0.06 -0.01 -0.02 0.00 0.00 0.00 8 1 0.07 0.07 0.09 0.02 0.01 0.02 0.38 0.39 0.44 9 1 0.47 -0.56 -0.17 -0.39 0.46 0.14 0.01 -0.01 -0.01 10 1 -0.09 -0.03 0.02 0.11 0.04 -0.03 -0.02 -0.01 0.01 11 1 -0.58 0.13 0.17 -0.70 0.16 0.21 0.01 0.00 -0.01 12 1 0.01 -0.07 -0.01 0.02 -0.14 -0.01 0.00 0.03 0.00 28 29 30 A A A Frequencies -- 3401.9032 3415.3907 3425.7695 Red. masses -- 1.0885 1.1073 1.1059 Frc consts -- 7.4220 7.6103 7.6469 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.02 0.02 -0.11 -0.45 0.50 -0.02 -0.08 0.09 2 6 0.00 0.00 0.00 0.01 0.04 -0.05 0.00 0.01 -0.01 3 6 -0.01 0.06 0.01 0.00 0.01 0.00 0.01 -0.06 -0.01 4 6 0.00 0.00 0.00 0.03 0.03 0.04 0.01 0.01 0.01 5 6 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 6 6 -0.05 -0.02 0.01 0.01 0.00 0.00 -0.06 -0.02 0.01 7 6 -0.01 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 8 1 0.01 0.01 0.02 -0.37 -0.38 -0.42 -0.07 -0.07 -0.08 9 1 0.08 -0.10 -0.03 0.08 -0.08 -0.03 0.07 -0.08 -0.02 10 1 0.63 0.25 -0.15 -0.13 -0.05 0.03 0.62 0.24 -0.15 11 1 0.13 -0.03 -0.04 -0.11 0.03 0.03 -0.10 0.02 0.03 12 1 0.08 -0.68 -0.07 0.02 -0.14 -0.01 -0.09 0.67 0.07 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 78.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 242.21551 341.73679 464.44983 X 0.50460 0.83030 0.23660 Y 0.85993 -0.50774 -0.05218 Z -0.07680 -0.22979 0.97021 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.35759 0.25345 0.18649 Rotational constants (GHZ): 7.45097 5.28109 3.88576 Zero-point vibrational energy 272110.4 (Joules/Mol) 65.03595 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 752.51 782.26 889.43 1099.15 1114.34 (Kelvin) 1175.69 1195.95 1242.04 1264.40 1318.14 1419.16 1444.83 1521.69 1522.80 1603.04 1726.87 1765.82 1770.28 1863.79 1905.23 2014.20 2116.69 2201.21 2431.48 4843.69 4844.15 4888.36 4894.57 4913.98 4928.91 Zero-point correction= 0.103641 (Hartree/Particle) Thermal correction to Energy= 0.107761 Thermal correction to Enthalpy= 0.108705 Thermal correction to Gibbs Free Energy= 0.076579 Sum of electronic and zero-point Energies= -230.531054 Sum of electronic and thermal Energies= -230.526934 Sum of electronic and thermal Enthalpies= -230.525990 Sum of electronic and thermal Free Energies= -230.558116 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 67.621 16.325 67.616 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.979 Rotational 0.889 2.981 25.156 Vibrational 65.844 10.364 3.481 Vibration 1 0.878 1.199 0.603 Vibration 2 0.899 1.153 0.557 Vibration 3 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.597537D-35 -35.223635 -81.105417 Total V=0 0.280539D+13 12.447993 28.662563 Vib (Bot) 0.314133D-47 -47.502887 -109.379439 Vib (Bot) 1 0.307764D+00 -0.511782 -1.178423 Vib (Bot) 2 0.290381D+00 -0.537032 -1.236562 Vib (Bot) 3 0.237019D+00 -0.625217 -1.439615 Vib (V=0) 0.147483D+01 0.168741 0.388541 Vib (V=0) 1 0.108713D+01 0.036280 0.083539 Vib (V=0) 2 0.107821D+01 0.032701 0.075298 Vib (V=0) 3 0.105333D+01 0.022566 0.051960 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.271012D+08 7.432989 17.115090 Rotational 0.701880D+05 4.846263 11.158932 S0 IR Spectrum 33333 1 1 1 1 11 111 1 1 1 44433 6 5 4 4 32 222 1 0 09 9888877 6 55 21096 9 3 7 0 29 320 1 5 08 1763176 1 42 65287 0 0 1 0 45 070 4 8 46 6931754 8 43 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002161 -0.000005856 -0.000005393 2 6 0.000008854 0.000034285 -0.000014191 3 6 0.000030599 -0.000013164 -0.000028313 4 6 -0.000071536 0.000004600 0.000006642 5 6 0.000032252 -0.000030775 -0.000015275 6 6 -0.000009806 0.000029657 0.000054779 7 6 -0.000003191 -0.000015701 0.000030917 8 1 0.000009492 -0.000004652 -0.000009136 9 1 0.000006895 0.000000111 0.000003174 10 1 -0.000007774 0.000008275 -0.000005860 11 1 0.000002466 -0.000004191 -0.000005844 12 1 0.000003910 -0.000002589 -0.000011500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071536 RMS 0.000021509 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.504018D-01 2 0.366162D-01 0.196263D+00 3 -0.477839D-01 -0.180111D+00 0.234229D+00 4 -0.618902D-01 -0.331877D-01 0.478907D-01 0.348128D+00 5 -0.343641D-01 -0.203414D+00 0.165822D+00 0.180973D-01 0.484394D+00 6 0.533553D-01 0.177603D+00 -0.221365D+00 -0.708688D-01 -0.281079D+00 7 -0.202244D-02 -0.105726D-02 0.103099D-02 0.118620D-02 -0.472464D-02 8 -0.302121D-02 -0.130536D-02 -0.799464D-03 -0.202939D-02 -0.363184D-01 9 -0.629123D-03 0.190993D-02 0.178496D-02 0.139701D-01 0.142221D-01 10 0.228608D-02 0.767840D-02 0.101703D-01 -0.353444D-01 -0.934825D-02 11 0.168273D-01 0.936957D-02 0.212068D-01 -0.351451D-01 -0.427026D-01 12 -0.660282D-02 -0.566588D-02 -0.133686D-01 -0.747476D-01 0.667223D-01 13 0.633339D-02 0.172547D-02 -0.324212D-02 -0.139155D+00 0.601406D-02 14 -0.168946D-01 0.185607D-02 0.541279D-04 -0.131249D-01 -0.735229D-01 15 0.768764D-02 -0.521071D-02 -0.664406D-02 0.845909D-01 0.234597D-01 16 0.416315D-03 -0.164958D-02 -0.124696D-02 -0.218185D-01 -0.993301D-02 17 -0.363402D-03 -0.357425D-02 -0.917339D-03 -0.205701D-01 -0.154051D-01 18 0.293394D-02 -0.535855D-03 0.979715D-03 0.128561D-01 0.218393D-01 19 0.225917D-02 -0.100209D-01 -0.644379D-02 -0.716342D-01 0.248960D-01 20 0.244630D-02 -0.282188D-03 -0.384935D-02 0.691529D-01 -0.128361D+00 21 -0.104924D-01 0.974737D-02 0.512352D-03 0.662800D-02 0.343285D-01 22 0.112804D-02 0.126614D-03 -0.331549D-03 -0.382233D-02 0.336169D-02 23 -0.115885D-02 0.414902D-03 -0.199271D-02 0.125342D-01 0.124331D-01 24 0.194692D-02 0.169529D-02 0.377103D-02 -0.159891D-01 -0.229225D-01 25 0.293307D-03 -0.288771D-03 0.418952D-03 -0.756736D-02 0.825100D-02 26 0.988978D-03 0.284893D-03 0.760743D-04 -0.624485D-02 0.737724D-02 27 -0.153924D-02 0.409172D-03 0.113627D-03 0.150627D-01 -0.256697D-01 28 0.241884D-03 0.106617D-04 -0.191008D-04 0.379700D-03 0.838814D-03 29 -0.869234D-03 0.333653D-04 -0.105957D-03 -0.246091D-02 -0.317756D-02 30 0.617937D-03 0.386633D-03 0.635581D-04 0.171091D-02 0.609867D-03 31 0.263359D-03 0.332112D-03 -0.141701D-03 -0.683198D-02 -0.909024D-03 32 -0.243329D-03 0.632825D-03 0.805989D-03 0.132225D-01 0.353624D-04 33 0.585769D-03 -0.110440D-02 -0.478945D-03 -0.207597D-01 -0.361212D-03 34 0.289319D-03 -0.285266D-03 -0.301856D-03 -0.162991D-02 -0.217993D-02 35 0.359255D-04 -0.278564D-03 -0.188922D-03 -0.244074D-03 -0.133819D-02 36 -0.799889D-04 0.876938D-03 0.402710D-03 -0.344074D-03 0.302841D-02 6 7 8 9 10 6 0.715547D+00 7 0.258160D-03 0.646917D+00 8 -0.210547D-02 -0.150908D+00 0.853406D+00 9 0.331035D-02 -0.149198D+00 0.877622D-01 0.148772D+00 10 -0.117561D+00 -0.478512D-02 -0.204293D-02 -0.118149D-01 0.469631D+00 11 -0.230292D-02 -0.118232D-01 -0.365381D-01 -0.155256D-01 0.112582D+00 12 -0.329610D+00 0.306700D-02 -0.295648D-02 0.816270D-02 0.215821D+00 13 0.118467D+00 0.150209D-01 0.233309D-01 -0.133921D-02 -0.159923D+00 14 0.536072D-01 0.259224D-01 -0.451376D-01 -0.104107D-01 -0.274260D-01 15 -0.115038D+00 -0.616277D-03 -0.907079D-02 0.328617D-02 -0.145690D-01 16 0.779560D-02 -0.394387D+00 0.165936D+00 0.980783D-01 -0.244315D-01 17 0.348521D-02 0.174943D+00 -0.223740D+00 -0.553368D-01 -0.193257D-01 18 0.408402D-02 0.989508D-01 -0.526299D-01 -0.770692D-01 -0.815027D-03 19 0.107933D-01 -0.167124D+00 -0.550087D-01 0.264109D-01 -0.839827D-01 20 0.630203D-01 -0.672562D-01 -0.149481D+00 0.108414D-01 0.279822D-01 21 -0.509462D-01 0.239977D-01 0.785664D-02 -0.633886D-01 0.152332D-01 22 0.501706D-03 -0.156838D-02 -0.244352D-02 0.244693D-02 -0.159857D+00 23 0.411476D-02 -0.169954D-02 -0.142777D-02 -0.185929D-02 -0.104608D+00 24 -0.103174D-01 0.614823D-03 0.205364D-02 0.816635D-03 -0.112673D+00 25 -0.562938D-02 -0.132228D-02 -0.407716D-02 0.211414D-03 -0.643408D-02 26 -0.176735D-02 -0.120876D-02 -0.694237D-02 -0.145714D-03 -0.180675D-02 27 -0.534490D-03 0.376631D-03 0.779864D-03 0.291589D-03 -0.855654D-02 28 -0.904153D-03 -0.127534D-01 -0.150066D-01 0.337437D-02 -0.580761D-03 29 0.383643D-03 0.179225D-01 0.153333D-01 -0.394017D-02 -0.180231D-02 30 -0.236977D-02 0.460412D-02 0.437362D-02 0.236031D-02 -0.265355D-02 31 0.398903D-02 -0.846836D-02 0.969563D-02 0.241122D-02 0.507815D-02 32 -0.146235D-01 -0.195348D-01 0.153871D-01 0.650541D-02 0.183232D-01 33 0.875564D-02 0.487333D-03 -0.146073D-02 -0.257439D-02 0.271344D-01 34 -0.196192D-03 -0.706936D-01 0.355746D-01 0.160781D-01 -0.165614D-02 35 -0.335885D-03 0.394245D-01 -0.383236D+00 -0.340228D-01 -0.205923D-03 36 -0.151492D-02 0.164269D-01 -0.338031D-01 -0.257520D-01 0.284105D-03 11 12 13 14 15 11 0.452603D+00 12 0.224802D+00 0.625472D+00 13 0.146399D-01 -0.433069D-01 0.622890D+00 14 -0.533263D-01 -0.375205D-01 -0.146768D+00 0.669811D+00 15 -0.232733D-01 -0.374097D-01 -0.148781D+00 0.652018D-01 0.273021D+00 16 -0.171757D-01 0.645215D-02 -0.100445D+00 -0.187325D-01 0.104769D-01 17 -0.126189D-01 0.441196D-02 -0.307573D-01 -0.219022D+00 -0.170634D-02 18 -0.156899D-01 0.520803D-02 0.106702D-01 -0.616652D-02 -0.604921D-01 19 0.111924D-01 0.782188D-02 -0.583505D-01 0.589673D-01 0.213184D-01 20 -0.154716D+00 -0.126858D+00 0.500438D-03 -0.289735D-01 -0.245529D-02 21 -0.812111D-01 -0.889102D-01 0.174203D-01 -0.179900D-01 0.233944D-02 22 -0.103634D+00 -0.120434D+00 0.252422D-02 -0.104114D-01 -0.125306D-01 23 -0.158563D+00 -0.133168D+00 0.349077D-02 0.656889D-04 0.427575D-02 24 -0.122725D+00 -0.168238D+00 -0.445197D-03 0.839513D-02 -0.992774D-04 25 0.165179D-01 0.138000D-01 -0.183546D+00 0.142418D+00 0.495063D-01 26 0.300258D-02 0.449547D-02 0.145628D+00 -0.244481D+00 -0.552955D-01 27 0.178737D-01 0.539532D-02 0.494858D-01 -0.529319D-01 -0.629448D-01 28 0.387572D-03 0.696401D-04 0.201461D-02 0.246345D-02 -0.690694D-03 29 -0.266829D-02 0.631368D-03 -0.225173D-01 0.311814D-02 0.649708D-02 30 -0.103860D-02 -0.122988D-02 -0.233518D-02 -0.461251D-03 -0.773586D-03 31 -0.580102D-03 -0.160501D-02 -0.166971D-02 0.144883D-02 -0.921800D-04 32 -0.252753D-02 0.462600D-02 0.316048D-02 -0.913301D-02 -0.132086D-02 33 -0.477949D-03 -0.327682D-02 0.831244D-04 -0.404575D-03 -0.281600D-02 34 -0.378871D-02 -0.334841D-03 -0.569412D-02 0.213807D-02 0.369991D-02 35 -0.131497D-02 0.479117D-03 0.155284D-02 -0.125434D-02 -0.110146D-02 36 -0.163840D-02 -0.219403D-02 0.332385D-02 -0.137279D-02 0.757133D-02 16 17 18 19 20 16 0.904487D+00 17 -0.103996D-01 0.583230D+00 18 -0.209669D+00 0.309683D-01 0.161346D+00 19 -0.500902D-01 -0.961003D-02 0.139589D-01 0.761119D+00 20 -0.121853D-01 0.229480D-01 0.451388D-02 -0.696933D-01 0.531536D+00 21 0.134764D-01 0.306124D-02 0.313039D-03 -0.160090D+00 0.698372D-01 22 0.222659D-03 -0.527320D-04 -0.185825D-02 0.985801D-02 0.458577D-02 23 -0.156059D-02 -0.360792D-02 0.462888D-03 -0.156569D-01 -0.140025D-02 24 0.154150D-02 0.210075D-03 0.184055D-02 -0.858173D-03 0.176724D-02 25 0.134932D-01 -0.758190D-02 -0.476032D-02 -0.914337D-02 -0.918167D-03 26 0.216660D-01 -0.763186D-02 -0.629552D-02 -0.265926D-02 -0.137692D-02 27 -0.263084D-02 0.154939D-02 -0.151780D-02 0.124841D-02 0.696833D-05 28 -0.331646D+00 -0.103034D+00 0.761006D-01 -0.340925D-02 0.284489D-02 29 -0.106823D+00 -0.109919D+00 0.221833D-01 0.339427D-02 -0.355941D-02 30 0.766654D-01 0.215000D-01 -0.381195D-01 0.325616D-02 -0.975174D-03 31 -0.331175D-02 -0.229618D-02 0.825683D-03 -0.340363D+00 0.602690D-01 32 -0.517923D-02 -0.488909D-02 0.986515D-03 0.569054D-01 -0.801795D-01 33 0.479170D-03 0.162265D-03 0.228159D-03 0.852260D-01 -0.202198D-01 34 0.751186D-02 0.290480D-01 0.806056D-03 0.108606D-01 -0.177286D-01 35 -0.396392D-02 -0.577093D-02 0.363559D-03 0.729363D-02 -0.615417D-02 36 -0.141905D-02 -0.738793D-02 0.319883D-02 -0.264238D-02 0.437026D-02 21 22 23 24 25 21 0.273287D+00 22 0.648585D-02 0.150707D+00 23 -0.368374D-02 0.108914D+00 0.151263D+00 24 -0.690694D-02 0.126420D+00 0.131836D+00 0.178903D+00 25 0.173565D-02 0.535076D-03 -0.214989D-03 -0.828514D-03 0.192662D+00 26 0.738400D-03 0.597538D-03 0.339986D-03 -0.422400D-03 -0.157500D+00 27 -0.309881D-02 0.110010D-02 -0.719597D-04 -0.458903D-03 -0.552830D-01 28 0.329818D-02 -0.931800D-04 -0.165661D-03 0.774814D-04 -0.150786D-03 29 -0.148476D-02 -0.535426D-03 0.581472D-04 0.442926D-03 0.126394D-02 30 0.759281D-02 -0.699497D-03 -0.293170D-03 0.449079D-03 0.115047D-03 31 0.868563D-01 -0.878392D-04 0.914027D-03 0.347959D-04 0.673182D-04 32 -0.188298D-01 -0.632631D-03 0.676485D-03 -0.430520D-03 0.242500D-02 33 -0.704452D-01 -0.102328D-02 0.100550D-02 0.101868D-03 0.760931D-03 34 -0.454957D-02 0.453461D-03 -0.788562D-03 0.157976D-03 0.111274D-02 35 -0.236985D-02 0.124332D-03 -0.252403D-03 0.100067D-03 -0.294896D-03 36 -0.348529D-03 -0.772930D-04 -0.626160D-03 0.138237D-03 -0.470016D-04 26 27 28 29 30 26 0.248476D+00 27 0.589218D-01 0.591531D-01 28 -0.910474D-03 -0.686544D-05 0.346390D+00 29 0.197807D-03 -0.313378D-03 0.113024D+00 0.990621D-01 30 0.267965D-03 0.356890D-04 -0.800431D-01 -0.248242D-01 0.366979D-01 31 -0.802384D-04 0.729551D-03 -0.587196D-03 0.600898D-03 0.378631D-03 32 0.123203D-02 -0.578078D-03 -0.122975D-02 0.128415D-02 0.274669D-03 33 -0.143021D-03 0.280842D-02 0.255642D-03 -0.140036D-03 0.694578D-03 34 0.152930D-02 0.132779D-04 0.194323D-03 -0.119796D-02 -0.161681D-02 35 -0.477869D-03 0.240258D-04 0.776655D-03 0.236856D-03 0.179640D-03 36 -0.430226D-03 0.757070D-03 -0.151196D-02 0.670123D-03 -0.540116D-02 31 32 33 34 35 31 0.355941D+00 32 -0.685476D-01 0.774111D-01 33 -0.933280D-01 0.229242D-01 0.669597D-01 34 -0.300660D-04 0.133083D-02 0.986377D-04 0.592815D-01 35 -0.847310D-03 0.701234D-04 0.219770D-03 -0.436517D-01 0.399770D+00 36 -0.583320D-04 -0.339929D-03 0.429572D-04 -0.138547D-01 0.366528D-01 36 36 0.230995D-01 Leave Link 716 at Fri Apr 3 10:45:36 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000050115 RMS 0.000013662 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00753 0.01010 0.01124 0.01696 0.02330 Eigenvalues --- 0.02773 0.03454 0.04381 0.07239 0.07515 Eigenvalues --- 0.08190 0.10043 0.11357 0.11728 0.16108 Eigenvalues --- 0.18674 0.22153 0.22714 0.27136 0.28651 Eigenvalues --- 0.32538 0.36427 0.40030 0.40285 0.40656 Eigenvalues --- 0.40763 0.41016 0.41071 0.57198 0.72213 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 69.98 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014452 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02591 0.00000 0.00000 0.00000 0.00000 2.02590 R2 2.71359 -0.00001 0.00000 0.00000 0.00000 2.71359 R3 2.84724 -0.00002 0.00000 0.00006 0.00006 2.84730 R4 2.91956 0.00000 0.00000 0.00009 0.00009 2.91965 R5 2.53574 0.00003 0.00000 0.00007 0.00007 2.53581 R6 2.85415 -0.00002 0.00000 -0.00003 -0.00003 2.85412 R7 2.02602 0.00000 0.00000 0.00001 0.00001 2.02602 R8 2.84733 0.00001 0.00000 0.00000 0.00000 2.84733 R9 2.02591 0.00000 0.00000 0.00000 0.00000 2.02591 R10 2.85419 -0.00002 0.00000 -0.00006 -0.00006 2.85413 R11 2.03220 0.00000 0.00000 0.00000 0.00000 2.03220 R12 2.02602 0.00000 0.00000 0.00001 0.00001 2.02603 R13 2.03219 0.00000 0.00000 0.00001 0.00001 2.03220 A1 2.35569 0.00003 0.00000 0.00011 0.00011 2.35580 A2 2.35281 0.00002 0.00000 0.00005 0.00005 2.35286 A3 2.36304 0.00000 0.00000 0.00005 0.00005 2.36308 A4 1.10472 -0.00005 0.00000 -0.00012 -0.00012 1.10459 A5 1.56366 -0.00001 0.00000 -0.00010 -0.00010 1.56356 A6 1.84174 -0.00002 0.00000 -0.00003 -0.00003 1.84171 A7 2.24944 0.00002 0.00000 0.00007 0.00007 2.24951 A8 2.19195 0.00000 0.00000 -0.00004 -0.00004 2.19191 A9 2.35583 -0.00002 0.00000 -0.00005 -0.00005 2.35578 A10 2.35306 -0.00001 0.00000 -0.00019 -0.00019 2.35287 A11 1.90865 0.00002 0.00000 0.00010 0.00010 1.90875 A12 2.10215 -0.00001 0.00000 -0.00003 -0.00003 2.10212 A13 2.15300 -0.00001 0.00000 -0.00002 -0.00002 2.15299 A14 1.84172 -0.00001 0.00000 -0.00002 -0.00002 1.84170 A15 2.24941 0.00001 0.00000 0.00009 0.00009 2.24950 A16 2.19197 -0.00001 0.00000 -0.00006 -0.00006 2.19191 A17 1.89169 0.00002 0.00000 -0.00001 -0.00001 1.89169 A18 2.10484 -0.00001 0.00000 -0.00002 -0.00002 2.10482 A19 1.90871 -0.00002 0.00000 0.00003 0.00003 1.90874 A20 2.15301 0.00000 0.00000 -0.00003 -0.00003 2.15298 A21 2.10204 0.00003 0.00000 0.00005 0.00005 2.10210 D1 0.02580 -0.00001 0.00000 -0.00029 -0.00029 0.02551 D2 -2.20423 0.00000 0.00000 -0.00027 -0.00027 -2.20449 D3 2.31116 0.00001 0.00000 -0.00002 -0.00002 2.31114 D4 -0.34081 0.00000 0.00000 -0.00013 -0.00013 -0.34093 D5 -1.73832 0.00000 0.00000 0.00004 0.00004 -1.73828 D6 1.89290 0.00000 0.00000 -0.00007 -0.00007 1.89283 D7 -0.74519 0.00000 0.00000 0.00003 0.00003 -0.74515 D8 2.88604 0.00000 0.00000 -0.00008 -0.00008 2.88596 D9 -2.31920 0.00000 0.00000 0.00018 0.00018 -2.31901 D10 0.30630 0.00000 0.00000 0.00007 0.00007 0.30637 D11 0.73627 0.00001 0.00000 0.00013 0.00013 0.73640 D12 -2.92142 0.00001 0.00000 0.00002 0.00002 -2.92140 D13 -0.00562 0.00001 0.00000 0.00031 0.00031 -0.00531 D14 -3.13393 0.00000 0.00000 -0.00057 -0.00057 -3.13450 D15 -3.13602 0.00000 0.00000 0.00056 0.00056 -3.13545 D16 0.01886 0.00000 0.00000 -0.00032 -0.00032 0.01854 D17 -0.50623 -0.00001 0.00000 -0.00032 -0.00032 -0.50655 D18 0.53424 -0.00002 0.00000 -0.00034 -0.00034 0.53390 D19 -3.11431 -0.00001 0.00000 -0.00021 -0.00021 -3.11452 D20 2.62465 -0.00001 0.00000 -0.00056 -0.00056 2.62409 D21 -2.61807 -0.00001 0.00000 -0.00058 -0.00058 -2.61864 D22 0.01657 0.00000 0.00000 -0.00045 -0.00045 0.01612 D23 2.31106 0.00000 0.00000 0.00010 0.00010 2.31116 D24 -0.34084 0.00000 0.00000 0.00000 0.00000 -0.34083 D25 0.53408 0.00000 0.00000 -0.00021 -0.00021 0.53386 D26 -2.62023 0.00001 0.00000 0.00063 0.00063 -2.61960 D27 -3.11437 0.00000 0.00000 -0.00010 -0.00010 -3.11447 D28 0.01451 0.00001 0.00000 0.00074 0.00074 0.01525 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000673 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-3.372748D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0721 -DE/DX = 0.0 ! ! R2 R(2,4) 1.436 -DE/DX = 0.0 ! ! R3 R(2,5) 1.5067 -DE/DX = 0.0 ! ! R4 R(2,7) 1.545 -DE/DX = 0.0 ! ! R5 R(3,6) 1.3419 -DE/DX = 0.0 ! ! R6 R(3,7) 1.5104 -DE/DX = 0.0 ! ! R7 R(3,12) 1.0721 -DE/DX = 0.0 ! ! R8 R(4,7) 1.5067 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0721 -DE/DX = 0.0 ! ! R10 R(5,6) 1.5104 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0754 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0721 -DE/DX = 0.0 ! ! R13 R(7,11) 1.0754 -DE/DX = 0.0 ! ! A1 A(1,2,4) 134.971 -DE/DX = 0.0 ! ! A2 A(1,2,5) 134.8062 -DE/DX = 0.0 ! ! A3 A(1,2,7) 135.392 -DE/DX = 0.0 ! ! A4 A(4,2,5) 63.2955 -DE/DX = -0.0001 ! ! A5 A(5,2,7) 89.5911 -DE/DX = 0.0 ! ! A6 A(6,3,7) 105.5237 -DE/DX = 0.0 ! ! A7 A(6,3,12) 128.8836 -DE/DX = 0.0 ! ! A8 A(7,3,12) 125.5894 -DE/DX = 0.0 ! ! A9 A(2,4,8) 134.979 -DE/DX = 0.0 ! ! A10 A(7,4,8) 134.8205 -DE/DX = 0.0 ! ! A11 A(2,5,6) 109.3574 -DE/DX = 0.0 ! ! A12 A(2,5,9) 120.4444 -DE/DX = 0.0 ! ! A13 A(6,5,9) 123.3579 -DE/DX = 0.0 ! ! A14 A(3,6,5) 105.5229 -DE/DX = 0.0 ! ! A15 A(3,6,10) 128.8817 -DE/DX = 0.0 ! ! A16 A(5,6,10) 125.5907 -DE/DX = 0.0 ! ! A17 A(2,7,3) 108.3861 -DE/DX = 0.0 ! ! A18 A(2,7,11) 120.5983 -DE/DX = 0.0 ! ! A19 A(3,7,4) 109.3609 -DE/DX = 0.0 ! ! A20 A(3,7,11) 123.3585 -DE/DX = 0.0 ! ! A21 A(4,7,11) 120.4382 -DE/DX = 0.0 ! ! D1 D(1,2,4,8) 1.4781 -DE/DX = 0.0 ! ! D2 D(5,2,4,8) -126.2929 -DE/DX = 0.0 ! ! D3 D(1,2,5,6) 132.4196 -DE/DX = 0.0 ! ! D4 D(1,2,5,9) -19.5268 -DE/DX = 0.0 ! ! D5 D(4,2,5,6) -99.5985 -DE/DX = 0.0 ! ! D6 D(4,2,5,9) 108.4552 -DE/DX = 0.0 ! ! D7 D(7,2,5,6) -42.696 -DE/DX = 0.0 ! ! D8 D(7,2,5,9) 165.3577 -DE/DX = 0.0 ! ! D9 D(1,2,7,3) -132.8801 -DE/DX = 0.0 ! ! D10 D(1,2,7,11) 17.5497 -DE/DX = 0.0 ! ! D11 D(5,2,7,3) 42.1849 -DE/DX = 0.0 ! ! D12 D(5,2,7,11) -167.3852 -DE/DX = 0.0 ! ! D13 D(7,3,6,5) -0.322 -DE/DX = 0.0 ! ! D14 D(7,3,6,10) -179.5609 -DE/DX = 0.0 ! ! D15 D(12,3,6,5) -179.6807 -DE/DX = 0.0 ! ! D16 D(12,3,6,10) 1.0805 -DE/DX = 0.0 ! ! D17 D(6,3,7,2) -29.0048 -DE/DX = 0.0 ! ! D18 D(6,3,7,4) 30.6097 -DE/DX = 0.0 ! ! D19 D(6,3,7,11) -178.4368 -DE/DX = 0.0 ! ! D20 D(12,3,7,2) 150.3813 -DE/DX = 0.0 ! ! D21 D(12,3,7,4) -150.0042 -DE/DX = 0.0 ! ! D22 D(12,3,7,11) 0.9493 -DE/DX = 0.0 ! ! D23 D(8,4,7,3) 132.4142 -DE/DX = 0.0 ! ! D24 D(8,4,7,11) -19.5285 -DE/DX = 0.0 ! ! D25 D(2,5,6,3) 30.6004 -DE/DX = 0.0 ! ! D26 D(2,5,6,10) -150.1282 -DE/DX = 0.0 ! ! D27 D(9,5,6,3) -178.4401 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 3 minutes 4.3 seconds. File lengths (MBytes): RWF= 230 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 03 at Fri Apr 3 10:45:39 2009.