Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Initial command: /apps/gaussian/g03_e01/g03/l1.exe /tmp/pbs.2446587.cx1/Gau-25926.inp -scrdir=/tmp/pbs.2446587.cx1/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 25927. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: EM64L-G03RevE.01 11-Sep-2007 1-Apr-2009 ****************************************** %chk=/work/alasoro/benzene/benz_cas_sto3g_opt %mem=1200mb ------------------------------------------------- #p CAS(6,6)/STO-3G Guess=read Pop=Full Nosymm opt ------------------------------------------------- 1/18=20,38=1/1,3; 2/9=110,15=1,17=6,18=5,40=1/2; 3/6=3,16=1,25=1,32=1/1,2,3; 4/5=1,7=6,17=6,18=6/1,5; 5/5=2,17=1000000,38=6/10; 6/7=3,28=1/1; 7/30=1/1,2,3,16; 1/18=20/3(3); 2/9=110,15=1/2; 6/7=3,19=2,28=1/1; 99//99; 2/9=110,15=1/2; 3/6=3,16=1,25=1,32=1/1,2,3; 4/5=5,7=6,16=3,17=6,18=6/1,5; 5/5=2,17=1000000,23=1,38=5/10; 7/30=1/1,2,3,16; 1/18=20/3(-5); 2/9=110,15=1/2; 6/7=3,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Wed Apr 1 10:47:22 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l101.exe) ----------------------- S0 Benzene optimization ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 1 0. 2.46371 0. 6 0. 1.37775 0. 6 0. -1.37775 0. 6 1.19317 0.68888 0. 6 -1.19317 0.68888 0. 6 -1.19317 -0.68888 0. 6 1.19317 -0.68888 0. 1 2.13364 1.23186 0. 1 -2.13364 1.23186 0. 1 -2.13364 -1.23186 0. 1 2.13364 -1.23186 0. 1 0. -2.46371 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 1 12 12 12 12 12 12 1 1 1 AtmWgt= 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 0 0 0 0 0 0 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 Atom 11 12 IAtWgt= 1 1 AtmWgt= 1.0078250 1.0078250 NucSpn= 1 1 AtZEff= 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 Leave Link 101 at Wed Apr 1 10:47:24 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) 1.086 estimate D2E/DX2 ! ! R2 R(2,4) 1.3777 estimate D2E/DX2 ! ! R3 R(2,5) 1.3777 estimate D2E/DX2 ! ! R4 R(3,6) 1.3777 estimate D2E/DX2 ! ! R5 R(3,7) 1.3777 estimate D2E/DX2 ! ! R6 R(3,12) 1.086 estimate D2E/DX2 ! ! R7 R(4,7) 1.3778 estimate D2E/DX2 ! ! R8 R(4,8) 1.086 estimate D2E/DX2 ! ! R9 R(5,6) 1.3778 estimate D2E/DX2 ! ! R10 R(5,9) 1.086 estimate D2E/DX2 ! ! R11 R(6,10) 1.086 estimate D2E/DX2 ! ! R12 R(7,11) 1.086 estimate D2E/DX2 ! ! A1 A(1,2,4) 120.0 estimate D2E/DX2 ! ! A2 A(1,2,5) 120.0 estimate D2E/DX2 ! ! A3 A(4,2,5) 120.0 estimate D2E/DX2 ! ! A4 A(6,3,7) 120.0 estimate D2E/DX2 ! ! A5 A(6,3,12) 120.0 estimate D2E/DX2 ! ! A6 A(7,3,12) 120.0 estimate D2E/DX2 ! ! A7 A(2,4,7) 120.0 estimate D2E/DX2 ! ! A8 A(2,4,8) 120.0 estimate D2E/DX2 ! ! A9 A(7,4,8) 120.0 estimate D2E/DX2 ! ! A10 A(2,5,6) 120.0 estimate D2E/DX2 ! ! A11 A(2,5,9) 120.0 estimate D2E/DX2 ! ! A12 A(6,5,9) 120.0 estimate D2E/DX2 ! ! A13 A(3,6,5) 120.0 estimate D2E/DX2 ! ! A14 A(3,6,10) 120.0 estimate D2E/DX2 ! ! A15 A(5,6,10) 120.0 estimate D2E/DX2 ! ! A16 A(3,7,4) 120.0 estimate D2E/DX2 ! ! A17 A(3,7,11) 120.0 estimate D2E/DX2 ! ! A18 A(4,7,11) 120.0 estimate D2E/DX2 ! ! D1 D(1,2,4,7) 180.0 estimate D2E/DX2 ! ! D2 D(1,2,4,8) 0.0 estimate D2E/DX2 ! ! D3 D(5,2,4,7) 0.0 estimate D2E/DX2 ! ! D4 D(5,2,4,8) 180.0 estimate D2E/DX2 ! ! D5 D(1,2,5,6) 180.0 estimate D2E/DX2 ! ! D6 D(1,2,5,9) 0.0 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 0.0 estimate D2E/DX2 ! ! D8 D(4,2,5,9) 180.0 estimate D2E/DX2 ! ! D9 D(7,3,6,5) 0.0 estimate D2E/DX2 ! ! D10 D(7,3,6,10) 180.0 estimate D2E/DX2 ! ! D11 D(12,3,6,5) 180.0 estimate D2E/DX2 ! ! D12 D(12,3,6,10) 0.0 estimate D2E/DX2 ! ! D13 D(6,3,7,4) 0.0 estimate D2E/DX2 ! ! D14 D(6,3,7,11) 180.0 estimate D2E/DX2 ! ! D15 D(12,3,7,4) 180.0 estimate D2E/DX2 ! ! D16 D(12,3,7,11) 0.0 estimate D2E/DX2 ! ! D17 D(2,4,7,3) 0.0 estimate D2E/DX2 ! ! D18 D(2,4,7,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,4,7,3) 180.0 estimate D2E/DX2 ! ! D20 D(8,4,7,11) 0.0 estimate D2E/DX2 ! ! D21 D(2,5,6,3) 0.0 estimate D2E/DX2 ! ! D22 D(2,5,6,10) 180.0 estimate D2E/DX2 ! ! D23 D(9,5,6,3) 180.0 estimate D2E/DX2 ! ! D24 D(9,5,6,10) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 1 10:47:25 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 0.000000 2.463711 0.000000 2 6 0 0.000000 1.377750 0.000000 3 6 0 0.000000 -1.377750 0.000000 4 6 0 1.193166 0.688875 0.000000 5 6 0 -1.193166 0.688875 0.000000 6 6 0 -1.193166 -0.688875 0.000000 7 6 0 1.193166 -0.688875 0.000000 8 1 0 2.133636 1.231855 0.000000 9 1 0 -2.133636 1.231855 0.000000 10 1 0 -2.133636 -1.231855 0.000000 11 1 0 2.133636 -1.231855 0.000000 12 1 0 0.000000 -2.463711 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.085961 0.000000 3 C 3.841461 2.755500 0.000000 4 C 2.138618 1.377750 2.386333 0.000000 5 C 2.138618 1.377750 2.386333 2.386332 0.000000 6 C 3.370822 2.386333 1.377750 2.755499 1.377750 7 C 3.370822 2.386333 1.377750 1.377750 2.755499 8 H 2.463711 2.138618 3.370822 1.085961 3.370822 9 H 2.463711 2.138618 3.370822 3.370822 1.085961 10 H 4.267272 3.370822 2.138618 3.841460 2.138618 11 H 4.267272 3.370822 2.138618 2.138618 3.841460 12 H 4.927422 3.841461 1.085961 3.370822 3.370822 6 7 8 9 10 6 C 0.000000 7 C 2.386332 0.000000 8 H 3.841460 2.138618 0.000000 9 H 2.138618 3.841460 4.267272 0.000000 10 H 1.085961 3.370822 4.927421 2.463710 0.000000 11 H 3.370822 1.085961 2.463710 4.927421 4.267272 12 H 2.138618 2.138618 4.267272 4.267272 2.463711 11 12 11 H 0.000000 12 H 2.463711 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Framework group D6H[3C2'(HC.CH)] Deg. of freedom 2 Full point group D6H Rotational constants (GHZ): 5.8299240 5.8299201 2.9149610 Leave Link 202 at Wed Apr 1 10:47:27 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: STO-3G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 108 primitive gaussians, 36 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 205.5777320948 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 1 10:47:28 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 1.627D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Wed Apr 1 10:47:30 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 1 10:47:31 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_sto3g_opt.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed Apr 1 10:47:33 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 Wed Apr 1 10:47:35 2009, MaxMem= 157286400 cpu: 0.8 (Enter /apps/gaussian/g03_e01/g03/l510.exe) Enter MCSCF program. NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-08 Memory needed for Incore Integrals: 484255 Integrals KEPT IN MEMORY IBUJAK length= 29304 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defining IBUGAM 2ND ORD PT ENERGY CV 0.000000 CU 0.000000 UV 0.000000 TOTAL -227.992381 ITN= 1 MaxIt= 64 E= -227.9923813438 DE=-2.28D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -227.9923813438 DE=-1.05D-11 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.9923813438 ( 88) 0.2702440 ( 92) 0.2702438 ( 85) 0.2421973 ( 97) 0.2206533 ( 145)-0.1758496 ( 42)-0.1758495 ( 160) 0.1661306 ( 13) 0.1661306 ( 95) 0.1560254 ( 143)-0.1384498 ( 108) 0.1384498 ( 66) 0.1384498 ( 30)-0.1384498 ( 72) 0.1384496 ( 38)-0.1384496 ( 134)-0.1384496 ( 106) 0.1384496 ( 147) 0.1118971 ( 114) 0.1118971 ( 41) 0.1118971 ( 74) 0.1118971 ( 75) 0.1118970 ( 43) 0.1118970 ( 140) 0.1118970 ( 109) 0.1118970 ( 93)-0.0894157 ( 22) 0.0894157 ( 149) 0.0894157 ( 84)-0.0894157 ( 151) 0.0894157 ( 169)-0.0894157 ( 91)-0.0894157 ( 127) 0.0894157 ( 54) 0.0894157 ( 82)-0.0894157 ( 9)-0.0894157 ( 20) 0.0894157 ( 59)-0.0815469 ( 57)-0.0815469 ( 129)-0.0815469 ( 122)-0.0815469 ( 132)-0.0815469 ( 131)-0.0815469 ( 53)-0.0815469 ( 58)-0.0815469 ( 135) 0.0751105 ( 31) 0.0751105 ( 21)-0.0710410 ( 150)-0.0710410 ( 154)-0.0702024 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.100000D+01 2 -0.530840D+00 0.100000D+01 3 -0.770687D-03 0.121264D+01 0.100000D+01 4 0.121264D+01 -0.770689D-03 -0.530840D+00 0.100000D+01 5 -0.770680D-03 0.121264D+01 -0.770683D-03 0.121264D+01 0.100000D+01 6 0.121264D+01 -0.770679D-03 0.121264D+01 -0.770681D-03 -0.530839D+00 6 6 0.100000D+01 MCSCF converged. 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0.59990 34 10 H 1S 0.00000 0.00000 -0.00394 0.59990 35 11 H 1S 0.00000 -0.00394 0.00000 -0.00003 0.59990 36 12 H 1S 0.00000 -0.00003 -0.00003 -0.00394 -0.00394 36 36 12 H 1S 0.59990 Gross orbital populations: 1 1 1 H 1S 0.93810 2 2 C 1S 1.99273 3 2S 1.12714 4 2PX 0.95898 5 2PY 0.98306 6 2PZ 1.00000 7 3 C 1S 1.99273 8 2S 1.12714 9 2PX 0.95898 10 2PY 0.98306 11 2PZ 1.00000 12 4 C 1S 1.99273 13 2S 1.12714 14 2PX 0.97704 15 2PY 0.96500 16 2PZ 1.00000 17 5 C 1S 1.99273 18 2S 1.12714 19 2PX 0.97704 20 2PY 0.96500 21 2PZ 1.00000 22 6 C 1S 1.99273 23 2S 1.12714 24 2PX 0.97704 25 2PY 0.96500 26 2PZ 1.00000 27 7 C 1S 1.99273 28 2S 1.12714 29 2PX 0.97704 30 2PY 0.96500 31 2PZ 1.00000 32 8 H 1S 0.93810 33 9 H 1S 0.93810 34 10 H 1S 0.93810 35 11 H 1S 0.93810 36 12 H 1S 0.93810 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.599896 0.395156 0.000033 -0.026012 -0.026012 0.001494 2 C 0.395156 4.796330 -0.011892 0.497725 0.497725 -0.032070 3 C 0.000033 -0.011892 4.796330 -0.032070 -0.032070 0.497725 4 C -0.026012 0.497725 -0.032070 4.796330 -0.032070 -0.011892 5 C -0.026012 0.497725 -0.032070 -0.032070 4.796330 0.497725 6 C 0.001494 -0.032070 0.497725 -0.011892 0.497725 4.796330 7 C 0.001494 -0.032070 0.497725 0.497725 -0.011892 -0.032070 8 H -0.003941 -0.026012 0.001494 0.395156 0.001494 0.000033 9 H -0.003941 -0.026012 0.001494 0.001494 0.395156 -0.026012 10 H -0.000035 0.001494 -0.026012 0.000033 -0.026012 0.395156 11 H -0.000035 0.001494 -0.026012 -0.026012 0.000033 0.001494 12 H 0.000002 0.000033 0.395156 0.001494 0.001494 -0.026012 7 8 9 10 11 12 1 H 0.001494 -0.003941 -0.003941 -0.000035 -0.000035 0.000002 2 C -0.032070 -0.026012 -0.026012 0.001494 0.001494 0.000033 3 C 0.497725 0.001494 0.001494 -0.026012 -0.026012 0.395156 4 C 0.497725 0.395156 0.001494 0.000033 -0.026012 0.001494 5 C -0.011892 0.001494 0.395156 -0.026012 0.000033 0.001494 6 C -0.032070 0.000033 -0.026012 0.395156 0.001494 -0.026012 7 C 4.796330 -0.026012 0.000033 0.001494 0.395156 -0.026012 8 H -0.026012 0.599896 -0.000035 0.000002 -0.003941 -0.000035 9 H 0.000033 -0.000035 0.599896 -0.003941 0.000002 -0.000035 10 H 0.001494 0.000002 -0.003941 0.599896 -0.000035 -0.003941 11 H 0.395156 -0.003941 0.000002 -0.000035 0.599896 -0.003941 12 H -0.026012 -0.000035 -0.000035 -0.003941 -0.003941 0.599896 Mulliken atomic charges: 1 1 H 0.061899 2 C -0.061899 3 C -0.061899 4 C -0.061899 5 C -0.061899 6 C -0.061899 7 C -0.061899 8 H 0.061899 9 H 0.061899 10 H 0.061899 11 H 0.061899 12 H 0.061899 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 446.7032 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.3760 YY= -31.3760 ZZ= -34.9231 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1823 YY= 1.1824 ZZ= -2.3647 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -256.0311 YYYY= -256.0312 ZZZZ= -28.2283 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -85.3437 XXZZ= -52.7167 YYZZ= -52.7167 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.055777320948D+02 E-N=-1.884325772810D+03 KE= 4.526531728922D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O 0.00000 15.66428 2 O 0.00000 15.64722 3 O 0.00000 15.64722 4 O 0.00000 15.62413 5 O 0.00000 15.62413 6 O 0.00000 15.61153 7 O 0.00000 1.38562 8 O 0.00000 1.52491 9 O 0.00000 1.52491 10 O 0.00000 1.35421 11 O 0.00000 1.35421 12 O 0.00000 0.85356 13 O 0.00000 1.24483 14 O 0.00000 1.32033 15 O 0.00000 1.14693 16 O 0.00000 1.14693 17 O 0.00000 1.33535 18 O 0.00000 1.33535 19 O 0.00000 1.59693 20 O 0.00000 1.59693 21 O 0.00000 1.59693 22 V 0.00000 1.59693 23 V 0.00000 1.59693 24 V 0.00000 1.59693 25 V 0.00000 1.99724 26 V 0.00000 2.12701 27 V 0.00000 2.12701 28 V 0.00000 3.09120 29 V 0.00000 3.20939 30 V 0.00000 3.20938 31 V 0.00000 2.82244 32 V 0.00000 2.82244 33 V 0.00000 3.21341 34 V 0.00000 3.21341 35 V 0.00000 3.41800 36 V 0.00000 3.67992 Total kinetic energy from orbitals= 2.282728972855D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Apr 1 10:47:39 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Apr 1 10:47:41 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) TWLDRV: FMTGEN WAS CALLED 150535 TIMES. Leave Link 702 at Wed Apr 1 10:47:43 2009, MaxMem= 157286400 cpu: 0.7 (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= 0 RysSet: KIntrp= 0 KCalc= 0 KAssym= 0 Leave Link 703 at Wed Apr 1 10:47:44 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-5.00044450D-13 4.61852778D-14-1.92847504D-17 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 -0.003670109 0.000000000 2 6 0.000000000 0.036770285 0.000000000 3 6 0.000000000 -0.036770285 0.000000000 4 6 0.031844077 0.018384668 0.000000000 5 6 -0.031844077 0.018384668 0.000000000 6 6 -0.031844077 -0.018384668 0.000000000 7 6 0.031844077 -0.018384668 0.000000000 8 1 -0.003178352 -0.001834977 0.000000000 9 1 0.003178352 -0.001834977 0.000000000 10 1 0.003178352 0.001834977 0.000000000 11 1 -0.003178352 0.001834977 0.000000000 12 1 0.000000000 0.003670109 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.036770285 RMS 0.015085947 Leave Link 716 at Wed Apr 1 10:47:46 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033100290 RMS 0.011100987 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.02383 0.02383 0.02383 0.02383 0.02383 Eigenvalues --- 0.02383 0.02383 0.02383 0.02383 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.35284 0.35284 Eigenvalues --- 0.35284 0.35284 0.35284 0.35284 0.44530 Eigenvalues --- 0.44530 0.49516 0.49516 0.49516 0.49516 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.31532202D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02843160 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05217 -0.00367 0.00000 -0.01003 -0.01003 2.04214 R2 2.60357 0.03310 0.00000 0.06512 0.06512 2.66869 R3 2.60357 0.03310 0.00000 0.06512 0.06512 2.66869 R4 2.60357 0.03310 0.00000 0.06512 0.06512 2.66869 R5 2.60357 0.03310 0.00000 0.06512 0.06512 2.66869 R6 2.05217 -0.00367 0.00000 -0.01003 -0.01003 2.04214 R7 2.60357 0.03310 0.00000 0.06512 0.06512 2.66869 R8 2.05217 -0.00367 0.00000 -0.01003 -0.01003 2.04214 R9 2.60357 0.03310 0.00000 0.06512 0.06512 2.66869 R10 2.05217 -0.00367 0.00000 -0.01003 -0.01003 2.04214 R11 2.05217 -0.00367 0.00000 -0.01003 -0.01003 2.04214 R12 2.05217 -0.00367 0.00000 -0.01003 -0.01003 2.04214 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 A5 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A6 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A8 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A9 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A10 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A11 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A12 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A13 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A14 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A15 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A16 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A17 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A18 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.033100 0.000450 NO RMS Force 0.011101 0.000300 NO Maximum Displacement 0.065117 0.001800 NO RMS Displacement 0.028432 0.001200 NO Predicted change in Energy=-6.747902D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 1 10:47:47 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 0.000000 2.492863 0.000000 2 6 0 0.000000 1.412208 0.000000 3 6 0 0.000000 -1.412208 0.000000 4 6 0 1.223008 0.706104 0.000000 5 6 0 -1.223008 0.706104 0.000000 6 6 0 -1.223008 -0.706104 0.000000 7 6 0 1.223008 -0.706104 0.000000 8 1 0 2.158883 1.246431 0.000000 9 1 0 -2.158883 1.246431 0.000000 10 1 0 -2.158883 -1.246431 0.000000 11 1 0 2.158883 -1.246431 0.000000 12 1 0 0.000000 -2.492863 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.080654 0.000000 3 C 3.905071 2.824417 0.000000 4 C 2.165238 1.412209 2.446017 0.000000 5 C 2.165238 1.412209 2.446017 2.446017 0.000000 6 C 3.424783 2.446017 1.412209 2.824417 1.412208 7 C 3.424783 2.446017 1.412209 1.412208 2.824417 8 H 2.492863 2.165238 3.424783 1.080654 3.424783 9 H 2.492863 2.165238 3.424783 3.424783 1.080654 10 H 4.317765 3.424783 2.165238 3.905072 2.165238 11 H 4.317765 3.424783 2.165238 2.165238 3.905072 12 H 4.985726 3.905071 1.080654 3.424783 3.424783 6 7 8 9 10 6 C 0.000000 7 C 2.446017 0.000000 8 H 3.905072 2.165238 0.000000 9 H 2.165238 3.905072 4.317766 0.000000 10 H 1.080654 3.424783 4.985726 2.492863 0.000000 11 H 3.424783 1.080654 2.492863 4.985726 4.317766 12 H 2.165238 2.165238 4.317765 4.317765 2.492863 11 12 11 H 0.000000 12 H 2.492863 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Framework group C2H[SGH(C6H6)] Deg. of freedom 11 Full point group C2H Rotational constants (GHZ): 5.5790612 5.5790604 2.7895304 Leave Link 202 at Wed Apr 1 10:47:48 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: STO-3G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 108 primitive gaussians, 36 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 201.4592325364 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 1 10:47:50 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 1.802D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Wed Apr 1 10:47:51 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 1 10:47:53 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= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 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= -228.264689207341 Leave Link 401 at Wed Apr 1 10:47:54 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 PRIMARY BASIS FUNCTION= 1 2 3 1 2 3 2 SYMMETRY TYPE = 1 1 2 3 1 2 4 3 SYMMETRY TYPE = 1 1 2 4 1 2 4 4 SYMMETRY TYPE = 1 1 2 3 1 3 4 5 SYMMETRY TYPE = 1 1 2 3 1 2 5 6 SYMMETRY TYPE = 1 1 2 4 1 3 4 7 SYMMETRY TYPE = 1 1 2 4 1 2 5 8 SYMMETRY TYPE = 1 1 2 3 2 3 4 9 SYMMETRY TYPE = 1 1 2 3 1 3 5 10 SYMMETRY TYPE = 1 1 2 3 1 2 6 11 SYMMETRY TYPE = 1 1 3 4 1 3 4 12 SYMMETRY TYPE = 1 1 2 4 2 3 4 13 SYMMETRY TYPE = 1 1 2 4 1 3 5 14 SYMMETRY TYPE = 1 1 2 5 1 2 5 15 SYMMETRY TYPE = 1 1 2 4 1 2 6 16 SYMMETRY TYPE = 1 1 2 3 2 3 5 17 SYMMETRY TYPE = 1 1 2 3 1 4 5 18 SYMMETRY TYPE = 1 1 2 3 1 3 6 19 SYMMETRY TYPE = 1 1 3 4 2 3 4 20 SYMMETRY TYPE = 1 1 3 4 1 3 5 21 SYMMETRY TYPE = 1 1 2 4 2 3 5 22 SYMMETRY TYPE = 1 1 2 5 1 3 5 23 SYMMETRY TYPE = 1 1 2 4 1 4 5 24 SYMMETRY TYPE = 1 1 2 4 1 3 6 25 SYMMETRY TYPE = 1 1 2 5 1 2 6 26 SYMMETRY TYPE = 1 1 2 3 2 4 5 27 SYMMETRY TYPE = 1 1 2 3 2 3 6 28 SYMMETRY TYPE = 1 1 2 3 1 4 6 29 SYMMETRY TYPE = 1 2 3 4 2 3 4 30 SYMMETRY TYPE = 1 1 3 4 2 3 5 31 SYMMETRY TYPE = 1 1 3 5 1 3 5 32 SYMMETRY TYPE = 1 1 3 4 1 4 5 33 SYMMETRY TYPE = 1 1 3 4 1 3 6 34 SYMMETRY TYPE = 1 1 2 5 2 3 5 35 SYMMETRY TYPE = 1 1 2 4 2 4 5 36 SYMMETRY TYPE = 1 1 2 4 2 3 6 37 SYMMETRY TYPE = 1 1 2 5 1 4 5 38 SYMMETRY TYPE = 1 1 2 5 1 3 6 39 SYMMETRY TYPE = 1 1 2 4 1 4 6 40 SYMMETRY TYPE = 1 1 2 6 1 2 6 41 SYMMETRY TYPE = 1 1 2 3 3 4 5 42 SYMMETRY TYPE = 1 1 2 3 2 4 6 43 SYMMETRY TYPE = 1 1 2 3 1 5 6 44 SYMMETRY TYPE = 1 2 3 4 2 3 5 45 SYMMETRY TYPE = 1 1 3 5 2 3 5 46 SYMMETRY TYPE = 1 1 3 4 2 4 5 47 SYMMETRY TYPE = 1 1 3 4 2 3 6 48 SYMMETRY TYPE = 1 1 3 5 1 4 5 49 SYMMETRY TYPE = 1 1 3 5 1 3 6 50 SYMMETRY TYPE = 1 1 3 4 1 4 6 51 SYMMETRY TYPE = 1 1 2 5 2 4 5 52 SYMMETRY TYPE = 1 1 2 5 2 3 6 53 SYMMETRY TYPE = 1 1 2 4 3 4 5 54 SYMMETRY TYPE = 1 1 2 4 2 4 6 55 SYMMETRY TYPE = 1 1 2 5 1 4 6 56 SYMMETRY TYPE = 1 1 2 6 1 3 6 57 SYMMETRY TYPE = 1 1 2 4 1 5 6 58 SYMMETRY TYPE = 1 1 2 3 3 4 6 59 SYMMETRY TYPE = 1 1 2 3 2 5 6 60 SYMMETRY TYPE = 1 2 3 5 2 3 5 61 SYMMETRY TYPE = 1 2 3 4 2 4 5 62 SYMMETRY TYPE = 1 2 3 4 2 3 6 63 SYMMETRY TYPE = 1 1 3 5 2 4 5 64 SYMMETRY TYPE = 1 1 3 5 2 3 6 65 SYMMETRY TYPE = 1 1 3 4 3 4 5 66 SYMMETRY TYPE = 1 1 3 4 2 4 6 67 SYMMETRY TYPE = 1 1 4 5 1 4 5 68 SYMMETRY TYPE = 1 1 3 5 1 4 6 69 SYMMETRY TYPE = 1 1 3 6 1 3 6 70 SYMMETRY TYPE = 1 1 3 4 1 5 6 71 SYMMETRY TYPE = 1 1 2 5 3 4 5 72 SYMMETRY TYPE = 1 1 2 5 2 4 6 73 SYMMETRY TYPE = 1 1 2 6 2 3 6 74 SYMMETRY TYPE = 1 1 2 4 3 4 6 75 SYMMETRY TYPE = 1 1 2 4 2 5 6 76 SYMMETRY TYPE = 1 1 2 6 1 4 6 77 SYMMETRY TYPE = 1 1 2 5 1 5 6 78 SYMMETRY TYPE = 1 1 2 3 3 5 6 79 SYMMETRY TYPE = 1 2 3 5 2 4 5 80 SYMMETRY TYPE = 1 2 3 5 2 3 6 81 SYMMETRY TYPE = 1 2 3 4 3 4 5 82 SYMMETRY TYPE = 1 2 3 4 2 4 6 83 SYMMETRY TYPE = 1 1 4 5 2 4 5 84 SYMMETRY TYPE = 1 1 3 5 3 4 5 85 SYMMETRY TYPE = 1 1 3 5 2 4 6 86 SYMMETRY TYPE = 1 1 3 6 2 3 6 87 SYMMETRY TYPE = 1 1 3 4 3 4 6 88 SYMMETRY TYPE = 1 1 3 4 2 5 6 89 SYMMETRY TYPE = 1 1 4 5 1 4 6 90 SYMMETRY TYPE = 1 1 3 6 1 4 6 91 SYMMETRY TYPE = 1 1 3 5 1 5 6 92 SYMMETRY TYPE = 1 1 2 5 3 4 6 93 SYMMETRY TYPE = 1 1 2 6 2 4 6 94 SYMMETRY TYPE = 1 1 2 5 2 5 6 95 SYMMETRY TYPE = 1 1 2 4 3 5 6 96 SYMMETRY TYPE = 1 1 2 6 1 5 6 97 SYMMETRY TYPE = 1 1 2 3 4 5 6 98 SYMMETRY TYPE = 1 2 4 5 2 4 5 99 SYMMETRY TYPE = 1 2 3 5 3 4 5 100 SYMMETRY TYPE = 1 2 3 5 2 4 6 101 SYMMETRY TYPE = 1 2 3 6 2 3 6 102 SYMMETRY TYPE = 1 2 3 4 3 4 6 103 SYMMETRY TYPE = 1 2 3 4 2 5 6 104 SYMMETRY TYPE = 1 1 4 5 3 4 5 105 SYMMETRY TYPE = 1 1 4 5 2 4 6 106 SYMMETRY TYPE = 1 1 3 5 3 4 6 107 SYMMETRY TYPE = 1 1 3 6 2 4 6 108 SYMMETRY TYPE = 1 1 3 5 2 5 6 109 SYMMETRY TYPE = 1 1 3 4 3 5 6 110 SYMMETRY TYPE = 1 1 4 6 1 4 6 111 SYMMETRY TYPE = 1 1 4 5 1 5 6 112 SYMMETRY TYPE = 1 1 3 6 1 5 6 113 SYMMETRY TYPE = 1 1 2 6 3 4 6 114 SYMMETRY TYPE = 1 1 2 5 3 5 6 115 SYMMETRY TYPE = 1 1 2 6 2 5 6 116 SYMMETRY TYPE = 1 1 2 4 4 5 6 117 SYMMETRY TYPE = 1 2 4 5 3 4 5 118 SYMMETRY TYPE = 1 2 4 5 2 4 6 119 SYMMETRY TYPE = 1 2 3 5 3 4 6 120 SYMMETRY TYPE = 1 2 3 6 2 4 6 121 SYMMETRY TYPE = 1 2 3 5 2 5 6 122 SYMMETRY TYPE = 1 2 3 4 3 5 6 123 SYMMETRY TYPE = 1 1 4 5 3 4 6 124 SYMMETRY TYPE = 1 1 4 6 2 4 6 125 SYMMETRY TYPE = 1 1 4 5 2 5 6 126 SYMMETRY TYPE = 1 1 3 6 3 4 6 127 SYMMETRY TYPE = 1 1 3 5 3 5 6 128 SYMMETRY TYPE = 1 1 3 6 2 5 6 129 SYMMETRY TYPE = 1 1 3 4 4 5 6 130 SYMMETRY TYPE = 1 1 4 6 1 5 6 131 SYMMETRY TYPE = 1 1 2 6 3 5 6 132 SYMMETRY TYPE = 1 1 2 5 4 5 6 133 SYMMETRY TYPE = 1 3 4 5 3 4 5 134 SYMMETRY TYPE = 1 2 4 5 3 4 6 135 SYMMETRY TYPE = 1 2 4 6 2 4 6 136 SYMMETRY TYPE = 1 2 4 5 2 5 6 137 SYMMETRY TYPE = 1 2 3 6 3 4 6 138 SYMMETRY TYPE = 1 2 3 5 3 5 6 139 SYMMETRY TYPE = 1 2 3 6 2 5 6 140 SYMMETRY TYPE = 1 2 3 4 4 5 6 141 SYMMETRY TYPE = 1 1 4 6 3 4 6 142 SYMMETRY TYPE = 1 1 4 5 3 5 6 143 SYMMETRY TYPE = 1 1 4 6 2 5 6 144 SYMMETRY TYPE = 1 1 3 6 3 5 6 145 SYMMETRY TYPE = 1 1 3 5 4 5 6 146 SYMMETRY TYPE = 1 1 5 6 1 5 6 147 SYMMETRY TYPE = 1 1 2 6 4 5 6 148 SYMMETRY TYPE = 1 3 4 5 3 4 6 149 SYMMETRY TYPE = 1 2 4 6 3 4 6 150 SYMMETRY TYPE = 1 2 4 5 3 5 6 151 SYMMETRY TYPE = 1 2 4 6 2 5 6 152 SYMMETRY TYPE = 1 2 3 6 3 5 6 153 SYMMETRY TYPE = 1 2 3 5 4 5 6 154 SYMMETRY TYPE = 1 1 4 6 3 5 6 155 SYMMETRY TYPE = 1 1 4 5 4 5 6 156 SYMMETRY TYPE = 1 1 5 6 2 5 6 157 SYMMETRY TYPE = 1 1 3 6 4 5 6 158 SYMMETRY TYPE = 1 3 4 6 3 4 6 159 SYMMETRY TYPE = 1 3 4 5 3 5 6 160 SYMMETRY TYPE = 1 2 4 6 3 5 6 161 SYMMETRY TYPE = 1 2 4 5 4 5 6 162 SYMMETRY TYPE = 1 2 5 6 2 5 6 163 SYMMETRY TYPE = 1 2 3 6 4 5 6 164 SYMMETRY TYPE = 1 1 5 6 3 5 6 165 SYMMETRY TYPE = 1 1 4 6 4 5 6 166 SYMMETRY TYPE = 1 3 4 6 3 5 6 167 SYMMETRY TYPE = 1 3 4 5 4 5 6 168 SYMMETRY TYPE = 1 2 5 6 3 5 6 169 SYMMETRY TYPE = 1 2 4 6 4 5 6 170 SYMMETRY TYPE = 1 1 5 6 4 5 6 171 SYMMETRY TYPE = 1 3 5 6 3 5 6 172 SYMMETRY TYPE = 1 3 4 6 4 5 6 173 SYMMETRY TYPE = 1 2 5 6 4 5 6 174 SYMMETRY TYPE = 1 3 5 6 4 5 6 175 SYMMETRY TYPE = 1 4 5 6 4 5 6 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94017 LenMCI= 51962. Leave Link 405 at Wed Apr 1 10:47:56 2009, MaxMem= 157286400 cpu: 0.8 (Enter /apps/gaussian/g03_e01/g03/l510.exe) Enter MCSCF program. NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-08 Memory needed for Incore Integrals: 484255 Integrals KEPT IN MEMORY IBUJAK length= 29304 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 2ND ORD PT ENERGY CV 0.000000 CU -0.000397 UV 0.000000 TOTAL -227.997029 ITN= 1 MaxIt= 64 E= -227.9966322056 DE=-2.28D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -227.9971166611 DE=-4.84D-04 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -227.9971468559 DE=-3.02D-05 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -227.9971488012 DE=-1.95D-06 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -227.9971489300 DE=-1.29D-07 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -227.9971489386 DE=-8.58D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.9971489392 ( 92) 0.2813036 ( 88) 0.2813035 ( 85) 0.2525183 ( 97) 0.2296834 ( 145)-0.1763540 ( 42)-0.1763540 ( 160) 0.1664511 ( 13) 0.1664511 ( 95) 0.1624107 ( 72) 0.1390031 ( 38)-0.1390031 ( 134)-0.1390031 ( 106) 0.1390031 ( 143)-0.1390030 ( 108) 0.1390030 ( 66) 0.1390030 ( 30)-0.1390030 ( 75) 0.1119478 ( 147) 0.1119478 ( 114) 0.1119478 ( 43) 0.1119478 ( 140) 0.1119478 ( 109) 0.1119478 ( 41) 0.1119478 ( 74) 0.1119478 ( 151) 0.0859460 ( 169)-0.0859460 ( 91)-0.0859460 ( 127) 0.0859460 ( 93)-0.0859459 ( 22) 0.0859459 ( 149) 0.0859459 ( 84)-0.0859459 ( 54) 0.0859459 ( 82)-0.0859459 ( 9)-0.0859459 ( 20) 0.0859459 ( 132)-0.0793430 ( 131)-0.0793430 ( 53)-0.0793430 ( 58)-0.0793430 ( 59)-0.0793430 ( 57)-0.0793430 ( 129)-0.0793430 ( 122)-0.0793430 ( 135) 0.0702602 ( 31) 0.0702602 ( 150)-0.0691274 ( 21)-0.0691274 ( 24)-0.0682988 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.100000D+01 2 -0.511480D+00 0.100000D+01 3 -0.791926D-03 0.119348D+01 0.100000D+01 4 0.119348D+01 -0.791928D-03 -0.511480D+00 0.100000D+01 5 -0.791913D-03 0.119348D+01 -0.791915D-03 0.119348D+01 0.100000D+01 6 0.119348D+01 -0.791912D-03 0.119348D+01 -0.791914D-03 -0.511480D+00 6 6 0.100000D+01 MCSCF converged. Leave Link 510 at Wed Apr 1 10:47:59 2009, MaxMem= 157286400 cpu: 1.0 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Apr 1 10:48:00 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) TWLDRV: FMTGEN WAS CALLED 147044 TIMES. Leave Link 702 at Wed Apr 1 10:48:02 2009, MaxMem= 157286400 cpu: 0.7 (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= 0 RysSet: KIntrp= 0 KCalc= 0 KAssym= 0 Leave Link 703 at Wed Apr 1 10:48:04 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-6.69530436D-14-8.26005930D-14-8.88307173D-15 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.001585775 0.000000000 2 6 0.000000000 -0.009385272 0.000000000 3 6 0.000000000 0.009385272 0.000000000 4 6 -0.008127903 -0.004692632 0.000000000 5 6 0.008127903 -0.004692632 0.000000000 6 6 0.008127903 0.004692632 0.000000000 7 6 -0.008127903 0.004692632 0.000000000 8 1 0.001373273 0.000792894 0.000000000 9 1 -0.001373273 0.000792894 0.000000000 10 1 -0.001373273 -0.000792894 0.000000000 11 1 0.001373273 -0.000792894 0.000000000 12 1 0.000000000 -0.001585775 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.009385272 RMS 0.003885831 Leave Link 716 at Wed Apr 1 10:48:05 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007799556 RMS 0.002653034 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 7.07D-01 RLast= 1.61D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.02383 0.02383 0.02383 0.02383 0.02383 Eigenvalues --- 0.02383 0.02383 0.02383 0.02383 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.35284 0.35284 Eigenvalues --- 0.35284 0.35284 0.35284 0.35469 0.44729 Eigenvalues --- 0.44729 0.49516 0.49516 0.49516 0.62658 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.95147157D-06. Quartic linear search produced a step of -0.20710. Iteration 1 RMS(Cart)= 0.00544815 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04214 0.00159 0.00208 0.00166 0.00373 2.04588 R2 2.66869 -0.00780 -0.01349 0.00021 -0.01327 2.65541 R3 2.66869 -0.00780 -0.01349 0.00021 -0.01327 2.65541 R4 2.66869 -0.00780 -0.01349 0.00021 -0.01327 2.65541 R5 2.66869 -0.00780 -0.01349 0.00021 -0.01327 2.65541 R6 2.04214 0.00159 0.00208 0.00166 0.00373 2.04588 R7 2.66869 -0.00780 -0.01349 0.00021 -0.01327 2.65541 R8 2.04214 0.00159 0.00208 0.00166 0.00373 2.04588 R9 2.66869 -0.00780 -0.01349 0.00021 -0.01327 2.65541 R10 2.04214 0.00159 0.00208 0.00166 0.00373 2.04588 R11 2.04214 0.00159 0.00208 0.00166 0.00373 2.04588 R12 2.04214 0.00159 0.00208 0.00166 0.00373 2.04588 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A6 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A8 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A9 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 A10 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A11 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A12 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 A13 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A14 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A15 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 A16 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A17 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A18 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.007800 0.000450 NO RMS Force 0.002653 0.000300 NO Maximum Displacement 0.013273 0.001800 NO RMS Displacement 0.005448 0.001200 NO Predicted change in Energy=-3.042185D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 1 10:48:07 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.487816 0.000000 2 6 0 0.000000 1.405185 0.000000 3 6 0 0.000000 -1.405185 0.000000 4 6 0 1.216926 0.702592 0.000000 5 6 0 -1.216926 0.702592 0.000000 6 6 0 -1.216926 -0.702592 0.000000 7 6 0 1.216926 -0.702592 0.000000 8 1 0 2.154512 1.243908 0.000000 9 1 0 -2.154512 1.243908 0.000000 10 1 0 -2.154512 -1.243908 0.000000 11 1 0 2.154512 -1.243908 0.000000 12 1 0 0.000000 -2.487816 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.082631 0.000000 3 C 3.893001 2.810370 0.000000 4 C 2.160539 1.405185 2.433852 0.000000 5 C 2.160539 1.405185 2.433852 2.433852 0.000000 6 C 3.414617 2.433852 1.405185 2.810370 1.405185 7 C 3.414617 2.433852 1.405185 1.405185 2.810370 8 H 2.487816 2.160539 3.414617 1.082631 3.414617 9 H 2.487816 2.160539 3.414617 3.414617 1.082631 10 H 4.309023 3.414617 2.160539 3.893000 2.160539 11 H 4.309023 3.414617 2.160539 2.160539 3.893000 12 H 4.975631 3.893001 1.082631 3.414617 3.414617 6 7 8 9 10 6 C 0.000000 7 C 2.433852 0.000000 8 H 3.893000 2.160539 0.000000 9 H 2.160539 3.893000 4.309023 0.000000 10 H 1.082631 3.414617 4.975631 2.487816 0.000000 11 H 3.414617 1.082631 2.487816 4.975631 4.309023 12 H 2.160539 2.160539 4.309023 4.309023 2.487816 11 12 11 H 0.000000 12 H 2.487816 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Framework group D2H[C2"(HC.CH),SG(C4H4)] Deg. of freedom 6 Full point group D2H Rotational constants (GHZ): 5.6280434 5.6280432 2.8140217 Leave Link 202 at Wed Apr 1 10:48:08 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: STO-3G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 108 primitive gaussians, 36 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 202.2575669786 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 1 10:48:09 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 1.766D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Wed Apr 1 10:48:11 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 1 10:48:12 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed Apr 1 10:48:14 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 PRIMARY BASIS FUNCTION= 1 2 3 1 2 3 2 SYMMETRY TYPE = 1 1 2 3 1 2 4 3 SYMMETRY TYPE = 1 1 2 4 1 2 4 4 SYMMETRY TYPE = 1 1 2 3 1 3 4 5 SYMMETRY TYPE = 1 1 2 3 1 2 5 6 SYMMETRY TYPE = 1 1 2 4 1 3 4 7 SYMMETRY TYPE = 1 1 2 4 1 2 5 8 SYMMETRY TYPE = 1 1 2 3 2 3 4 9 SYMMETRY TYPE = 1 1 2 3 1 3 5 10 SYMMETRY TYPE = 1 1 2 3 1 2 6 11 SYMMETRY TYPE = 1 1 3 4 1 3 4 12 SYMMETRY TYPE = 1 1 2 4 2 3 4 13 SYMMETRY TYPE = 1 1 2 4 1 3 5 14 SYMMETRY TYPE = 1 1 2 5 1 2 5 15 SYMMETRY TYPE = 1 1 2 4 1 2 6 16 SYMMETRY TYPE = 1 1 2 3 2 3 5 17 SYMMETRY TYPE = 1 1 2 3 1 4 5 18 SYMMETRY TYPE = 1 1 2 3 1 3 6 19 SYMMETRY TYPE = 1 1 3 4 2 3 4 20 SYMMETRY TYPE = 1 1 3 4 1 3 5 21 SYMMETRY TYPE = 1 1 2 4 2 3 5 22 SYMMETRY TYPE = 1 1 2 5 1 3 5 23 SYMMETRY TYPE = 1 1 2 4 1 4 5 24 SYMMETRY TYPE = 1 1 2 4 1 3 6 25 SYMMETRY TYPE = 1 1 2 5 1 2 6 26 SYMMETRY TYPE = 1 1 2 3 2 4 5 27 SYMMETRY TYPE = 1 1 2 3 2 3 6 28 SYMMETRY TYPE = 1 1 2 3 1 4 6 29 SYMMETRY TYPE = 1 2 3 4 2 3 4 30 SYMMETRY TYPE = 1 1 3 4 2 3 5 31 SYMMETRY TYPE = 1 1 3 5 1 3 5 32 SYMMETRY TYPE = 1 1 3 4 1 4 5 33 SYMMETRY TYPE = 1 1 3 4 1 3 6 34 SYMMETRY TYPE = 1 1 2 5 2 3 5 35 SYMMETRY TYPE = 1 1 2 4 2 4 5 36 SYMMETRY TYPE = 1 1 2 4 2 3 6 37 SYMMETRY TYPE = 1 1 2 5 1 4 5 38 SYMMETRY TYPE = 1 1 2 5 1 3 6 39 SYMMETRY TYPE = 1 1 2 4 1 4 6 40 SYMMETRY TYPE = 1 1 2 6 1 2 6 41 SYMMETRY TYPE = 1 1 2 3 3 4 5 42 SYMMETRY TYPE = 1 1 2 3 2 4 6 43 SYMMETRY TYPE = 1 1 2 3 1 5 6 44 SYMMETRY TYPE = 1 2 3 4 2 3 5 45 SYMMETRY TYPE = 1 1 3 5 2 3 5 46 SYMMETRY TYPE = 1 1 3 4 2 4 5 47 SYMMETRY TYPE = 1 1 3 4 2 3 6 48 SYMMETRY TYPE = 1 1 3 5 1 4 5 49 SYMMETRY TYPE = 1 1 3 5 1 3 6 50 SYMMETRY TYPE = 1 1 3 4 1 4 6 51 SYMMETRY TYPE = 1 1 2 5 2 4 5 52 SYMMETRY TYPE = 1 1 2 5 2 3 6 53 SYMMETRY TYPE = 1 1 2 4 3 4 5 54 SYMMETRY TYPE = 1 1 2 4 2 4 6 55 SYMMETRY TYPE = 1 1 2 5 1 4 6 56 SYMMETRY TYPE = 1 1 2 6 1 3 6 57 SYMMETRY TYPE = 1 1 2 4 1 5 6 58 SYMMETRY TYPE = 1 1 2 3 3 4 6 59 SYMMETRY TYPE = 1 1 2 3 2 5 6 60 SYMMETRY TYPE = 1 2 3 5 2 3 5 61 SYMMETRY TYPE = 1 2 3 4 2 4 5 62 SYMMETRY TYPE = 1 2 3 4 2 3 6 63 SYMMETRY TYPE = 1 1 3 5 2 4 5 64 SYMMETRY TYPE = 1 1 3 5 2 3 6 65 SYMMETRY TYPE = 1 1 3 4 3 4 5 66 SYMMETRY TYPE = 1 1 3 4 2 4 6 67 SYMMETRY TYPE = 1 1 4 5 1 4 5 68 SYMMETRY TYPE = 1 1 3 5 1 4 6 69 SYMMETRY TYPE = 1 1 3 6 1 3 6 70 SYMMETRY TYPE = 1 1 3 4 1 5 6 71 SYMMETRY TYPE = 1 1 2 5 3 4 5 72 SYMMETRY TYPE = 1 1 2 5 2 4 6 73 SYMMETRY TYPE = 1 1 2 6 2 3 6 74 SYMMETRY TYPE = 1 1 2 4 3 4 6 75 SYMMETRY TYPE = 1 1 2 4 2 5 6 76 SYMMETRY TYPE = 1 1 2 6 1 4 6 77 SYMMETRY TYPE = 1 1 2 5 1 5 6 78 SYMMETRY TYPE = 1 1 2 3 3 5 6 79 SYMMETRY TYPE = 1 2 3 5 2 4 5 80 SYMMETRY TYPE = 1 2 3 5 2 3 6 81 SYMMETRY TYPE = 1 2 3 4 3 4 5 82 SYMMETRY TYPE = 1 2 3 4 2 4 6 83 SYMMETRY TYPE = 1 1 4 5 2 4 5 84 SYMMETRY TYPE = 1 1 3 5 3 4 5 85 SYMMETRY TYPE = 1 1 3 5 2 4 6 86 SYMMETRY TYPE = 1 1 3 6 2 3 6 87 SYMMETRY TYPE = 1 1 3 4 3 4 6 88 SYMMETRY TYPE = 1 1 3 4 2 5 6 89 SYMMETRY TYPE = 1 1 4 5 1 4 6 90 SYMMETRY TYPE = 1 1 3 6 1 4 6 91 SYMMETRY TYPE = 1 1 3 5 1 5 6 92 SYMMETRY TYPE = 1 1 2 5 3 4 6 93 SYMMETRY TYPE = 1 1 2 6 2 4 6 94 SYMMETRY TYPE = 1 1 2 5 2 5 6 95 SYMMETRY TYPE = 1 1 2 4 3 5 6 96 SYMMETRY TYPE = 1 1 2 6 1 5 6 97 SYMMETRY TYPE = 1 1 2 3 4 5 6 98 SYMMETRY TYPE = 1 2 4 5 2 4 5 99 SYMMETRY TYPE = 1 2 3 5 3 4 5 100 SYMMETRY TYPE = 1 2 3 5 2 4 6 101 SYMMETRY TYPE = 1 2 3 6 2 3 6 102 SYMMETRY TYPE = 1 2 3 4 3 4 6 103 SYMMETRY TYPE = 1 2 3 4 2 5 6 104 SYMMETRY TYPE = 1 1 4 5 3 4 5 105 SYMMETRY TYPE = 1 1 4 5 2 4 6 106 SYMMETRY TYPE = 1 1 3 5 3 4 6 107 SYMMETRY TYPE = 1 1 3 6 2 4 6 108 SYMMETRY TYPE = 1 1 3 5 2 5 6 109 SYMMETRY TYPE = 1 1 3 4 3 5 6 110 SYMMETRY TYPE = 1 1 4 6 1 4 6 111 SYMMETRY TYPE = 1 1 4 5 1 5 6 112 SYMMETRY TYPE = 1 1 3 6 1 5 6 113 SYMMETRY TYPE = 1 1 2 6 3 4 6 114 SYMMETRY TYPE = 1 1 2 5 3 5 6 115 SYMMETRY TYPE = 1 1 2 6 2 5 6 116 SYMMETRY TYPE = 1 1 2 4 4 5 6 117 SYMMETRY TYPE = 1 2 4 5 3 4 5 118 SYMMETRY TYPE = 1 2 4 5 2 4 6 119 SYMMETRY TYPE = 1 2 3 5 3 4 6 120 SYMMETRY TYPE = 1 2 3 6 2 4 6 121 SYMMETRY TYPE = 1 2 3 5 2 5 6 122 SYMMETRY TYPE = 1 2 3 4 3 5 6 123 SYMMETRY TYPE = 1 1 4 5 3 4 6 124 SYMMETRY TYPE = 1 1 4 6 2 4 6 125 SYMMETRY TYPE = 1 1 4 5 2 5 6 126 SYMMETRY TYPE = 1 1 3 6 3 4 6 127 SYMMETRY TYPE = 1 1 3 5 3 5 6 128 SYMMETRY TYPE = 1 1 3 6 2 5 6 129 SYMMETRY TYPE = 1 1 3 4 4 5 6 130 SYMMETRY TYPE = 1 1 4 6 1 5 6 131 SYMMETRY TYPE = 1 1 2 6 3 5 6 132 SYMMETRY TYPE = 1 1 2 5 4 5 6 133 SYMMETRY TYPE = 1 3 4 5 3 4 5 134 SYMMETRY TYPE = 1 2 4 5 3 4 6 135 SYMMETRY TYPE = 1 2 4 6 2 4 6 136 SYMMETRY TYPE = 1 2 4 5 2 5 6 137 SYMMETRY TYPE = 1 2 3 6 3 4 6 138 SYMMETRY TYPE = 1 2 3 5 3 5 6 139 SYMMETRY TYPE = 1 2 3 6 2 5 6 140 SYMMETRY TYPE = 1 2 3 4 4 5 6 141 SYMMETRY TYPE = 1 1 4 6 3 4 6 142 SYMMETRY TYPE = 1 1 4 5 3 5 6 143 SYMMETRY TYPE = 1 1 4 6 2 5 6 144 SYMMETRY TYPE = 1 1 3 6 3 5 6 145 SYMMETRY TYPE = 1 1 3 5 4 5 6 146 SYMMETRY TYPE = 1 1 5 6 1 5 6 147 SYMMETRY TYPE = 1 1 2 6 4 5 6 148 SYMMETRY TYPE = 1 3 4 5 3 4 6 149 SYMMETRY TYPE = 1 2 4 6 3 4 6 150 SYMMETRY TYPE = 1 2 4 5 3 5 6 151 SYMMETRY TYPE = 1 2 4 6 2 5 6 152 SYMMETRY TYPE = 1 2 3 6 3 5 6 153 SYMMETRY TYPE = 1 2 3 5 4 5 6 154 SYMMETRY TYPE = 1 1 4 6 3 5 6 155 SYMMETRY TYPE = 1 1 4 5 4 5 6 156 SYMMETRY TYPE = 1 1 5 6 2 5 6 157 SYMMETRY TYPE = 1 1 3 6 4 5 6 158 SYMMETRY TYPE = 1 3 4 6 3 4 6 159 SYMMETRY TYPE = 1 3 4 5 3 5 6 160 SYMMETRY TYPE = 1 2 4 6 3 5 6 161 SYMMETRY TYPE = 1 2 4 5 4 5 6 162 SYMMETRY TYPE = 1 2 5 6 2 5 6 163 SYMMETRY TYPE = 1 2 3 6 4 5 6 164 SYMMETRY TYPE = 1 1 5 6 3 5 6 165 SYMMETRY TYPE = 1 1 4 6 4 5 6 166 SYMMETRY TYPE = 1 3 4 6 3 5 6 167 SYMMETRY TYPE = 1 3 4 5 4 5 6 168 SYMMETRY TYPE = 1 2 5 6 3 5 6 169 SYMMETRY TYPE = 1 2 4 6 4 5 6 170 SYMMETRY TYPE = 1 1 5 6 4 5 6 171 SYMMETRY TYPE = 1 3 5 6 3 5 6 172 SYMMETRY TYPE = 1 3 4 6 4 5 6 173 SYMMETRY TYPE = 1 2 5 6 4 5 6 174 SYMMETRY TYPE = 1 3 5 6 4 5 6 175 SYMMETRY TYPE = 1 4 5 6 4 5 6 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94017 LenMCI= 51962. Leave Link 405 at Wed Apr 1 10:48:16 2009, MaxMem= 157286400 cpu: 0.8 (Enter /apps/gaussian/g03_e01/g03/l510.exe) Enter MCSCF program. NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-08 Memory needed for Incore Integrals: 484255 Integrals KEPT IN MEMORY IBUJAK length= 29304 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 2ND ORD PT ENERGY CV 0.000000 CU -0.000015 UV 0.000000 TOTAL -227.997473 ITN= 1 MaxIt= 64 E= -227.9974582097 DE=-2.28D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -227.9974759123 DE=-1.77D-05 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -227.9974769009 DE=-9.89D-07 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -227.9974769643 DE=-6.34D-08 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -227.9974769684 DE=-4.15D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.9974769687 ( 92) 0.2789869 ( 88) 0.2789868 ( 85) 0.2503543 ( 97) 0.2277918 ( 145)-0.1762746 ( 42)-0.1762746 ( 160) 0.1664085 ( 13) 0.1664085 ( 95) 0.1610731 ( 72) 0.1389081 ( 38)-0.1389081 ( 134)-0.1389081 ( 106) 0.1389081 ( 143)-0.1389081 ( 108) 0.1389081 ( 66) 0.1389081 ( 30)-0.1389081 ( 147) 0.1119534 ( 114) 0.1119534 ( 75) 0.1119534 ( 41) 0.1119534 ( 74) 0.1119534 ( 43) 0.1119534 ( 140) 0.1119534 ( 109) 0.1119534 ( 93)-0.0866788 ( 22) 0.0866788 ( 149) 0.0866788 ( 84)-0.0866788 ( 151) 0.0866788 ( 169)-0.0866788 ( 91)-0.0866788 ( 54) 0.0866788 ( 82)-0.0866788 ( 127) 0.0866788 ( 9)-0.0866788 ( 20) 0.0866788 ( 132)-0.0798181 ( 131)-0.0798181 ( 53)-0.0798181 ( 58)-0.0798181 ( 59)-0.0798181 ( 57)-0.0798181 ( 129)-0.0798181 ( 122)-0.0798181 ( 135) 0.0712676 ( 31) 0.0712676 ( 150)-0.0695398 ( 21)-0.0695398 ( 24)-0.0687091 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.100000D+01 2 -0.515639D+00 0.100000D+01 3 -0.787891D-03 0.119762D+01 0.100000D+01 4 0.119762D+01 -0.787893D-03 -0.515639D+00 0.100000D+01 5 -0.787889D-03 0.119762D+01 -0.787891D-03 0.119762D+01 0.100000D+01 6 0.119762D+01 -0.787888D-03 0.119762D+01 -0.787890D-03 -0.515639D+00 6 6 0.100000D+01 MCSCF converged. Leave Link 510 at Wed Apr 1 10:48:18 2009, MaxMem= 157286400 cpu: 0.9 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Apr 1 10:48:20 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) TWLDRV: FMTGEN WAS CALLED 147973 TIMES. Leave Link 702 at Wed Apr 1 10:48:22 2009, MaxMem= 157286400 cpu: 0.7 (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= 0 RysSet: KIntrp= 0 KCalc= 0 KAssym= 0 Leave Link 703 at Wed Apr 1 10:48:23 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 6.58283789D-13-1.76747506D-13 6.70047791D-13 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 -0.000324916 0.000000000 2 6 0.000000000 0.000287520 0.000000000 3 6 0.000000000 -0.000287520 0.000000000 4 6 0.000249004 0.000143754 0.000000000 5 6 -0.000249004 0.000143754 0.000000000 6 6 -0.000249004 -0.000143754 0.000000000 7 6 0.000249004 -0.000143754 0.000000000 8 1 -0.000281378 -0.000162450 0.000000000 9 1 0.000281378 -0.000162450 0.000000000 10 1 0.000281378 0.000162450 0.000000000 11 1 -0.000281378 0.000162450 0.000000000 12 1 0.000000000 0.000324916 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324916 RMS 0.000177122 Leave Link 716 at Wed Apr 1 10:48:25 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000324916 RMS 0.000109018 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.08D+00 RLast= 3.38D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.02383 0.02383 0.02383 0.02383 0.02383 Eigenvalues --- 0.02383 0.02383 0.02383 0.02383 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.35284 0.35284 Eigenvalues --- 0.35284 0.35284 0.35284 0.35970 0.44689 Eigenvalues --- 0.44689 0.49516 0.49516 0.49516 0.58110 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.75227796D-06. Quartic linear search produced a step of -0.00640. Iteration 1 RMS(Cart)= 0.00034549 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04588 -0.00032 -0.00002 -0.00087 -0.00090 2.04498 R2 2.65541 -0.00004 0.00008 -0.00022 -0.00013 2.65528 R3 2.65541 -0.00004 0.00008 -0.00022 -0.00013 2.65528 R4 2.65541 -0.00004 0.00008 -0.00022 -0.00013 2.65528 R5 2.65541 -0.00004 0.00008 -0.00022 -0.00013 2.65528 R6 2.04588 -0.00032 -0.00002 -0.00087 -0.00090 2.04498 R7 2.65541 -0.00004 0.00008 -0.00022 -0.00013 2.65528 R8 2.04588 -0.00032 -0.00002 -0.00087 -0.00090 2.04498 R9 2.65541 -0.00004 0.00008 -0.00022 -0.00013 2.65528 R10 2.04588 -0.00032 -0.00002 -0.00087 -0.00090 2.04498 R11 2.04588 -0.00032 -0.00002 -0.00087 -0.00090 2.04498 R12 2.04588 -0.00032 -0.00002 -0.00087 -0.00090 2.04498 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A6 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A8 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A10 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A11 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A12 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A13 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A14 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A15 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A16 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A17 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A18 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000325 0.000450 YES RMS Force 0.000109 0.000300 YES Maximum Displacement 0.001028 0.001800 YES RMS Displacement 0.000345 0.001200 YES Predicted change in Energy=-8.902950D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0826 -DE/DX = -0.0003 ! ! R2 R(2,4) 1.4052 -DE/DX = 0.0 ! ! R3 R(2,5) 1.4052 -DE/DX = 0.0 ! ! R4 R(3,6) 1.4052 -DE/DX = 0.0 ! ! R5 R(3,7) 1.4052 -DE/DX = 0.0 ! ! R6 R(3,12) 1.0826 -DE/DX = -0.0003 ! ! R7 R(4,7) 1.4052 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0826 -DE/DX = -0.0003 ! ! R9 R(5,6) 1.4052 -DE/DX = 0.0 ! ! R10 R(5,9) 1.0826 -DE/DX = -0.0003 ! ! R11 R(6,10) 1.0826 -DE/DX = -0.0003 ! ! R12 R(7,11) 1.0826 -DE/DX = -0.0003 ! ! A1 A(1,2,4) 120.0 -DE/DX = 0.0 ! ! A2 A(1,2,5) 120.0 -DE/DX = 0.0 ! ! A3 A(4,2,5) 120.0 -DE/DX = 0.0 ! ! A4 A(6,3,7) 120.0 -DE/DX = 0.0 ! ! A5 A(6,3,12) 120.0 -DE/DX = 0.0 ! ! A6 A(7,3,12) 120.0 -DE/DX = 0.0 ! ! A7 A(2,4,7) 120.0 -DE/DX = 0.0 ! ! A8 A(2,4,8) 120.0 -DE/DX = 0.0 ! ! A9 A(7,4,8) 120.0 -DE/DX = 0.0 ! ! A10 A(2,5,6) 120.0 -DE/DX = 0.0 ! ! A11 A(2,5,9) 120.0 -DE/DX = 0.0 ! ! A12 A(6,5,9) 120.0 -DE/DX = 0.0 ! ! A13 A(3,6,5) 120.0 -DE/DX = 0.0 ! ! A14 A(3,6,10) 120.0 -DE/DX = 0.0 ! ! A15 A(5,6,10) 120.0 -DE/DX = 0.0 ! ! A16 A(3,7,4) 120.0 -DE/DX = 0.0 ! ! A17 A(3,7,11) 120.0 -DE/DX = 0.0 ! ! A18 A(4,7,11) 120.0 -DE/DX = 0.0 ! ! D1 D(1,2,4,7) 180.0 -DE/DX = 0.0 ! ! D2 D(1,2,4,8) 0.0 -DE/DX = 0.0 ! ! D3 D(5,2,4,7) 0.0 -DE/DX = 0.0 ! ! D4 D(5,2,4,8) 180.0 -DE/DX = 0.0 ! ! D5 D(1,2,5,6) 180.0 -DE/DX = 0.0 ! ! D6 D(1,2,5,9) 0.0 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 0.0 -DE/DX = 0.0 ! ! D8 D(4,2,5,9) 180.0 -DE/DX = 0.0 ! ! D9 D(7,3,6,5) 0.0 -DE/DX = 0.0 ! ! D10 D(7,3,6,10) 180.0 -DE/DX = 0.0 ! ! D11 D(12,3,6,5) 180.0 -DE/DX = 0.0 ! ! D12 D(12,3,6,10) 0.0 -DE/DX = 0.0 ! ! D13 D(6,3,7,4) 0.0 -DE/DX = 0.0 ! ! D14 D(6,3,7,11) 180.0 -DE/DX = 0.0 ! ! D15 D(12,3,7,4) 180.0 -DE/DX = 0.0 ! ! D16 D(12,3,7,11) 0.0 -DE/DX = 0.0 ! ! D17 D(2,4,7,3) 0.0 -DE/DX = 0.0 ! ! D18 D(2,4,7,11) 180.0 -DE/DX = 0.0 ! ! D19 D(8,4,7,3) 180.0 -DE/DX = 0.0 ! ! D20 D(8,4,7,11) 0.0 -DE/DX = 0.0 ! ! D21 D(2,5,6,3) 0.0 -DE/DX = 0.0 ! ! D22 D(2,5,6,10) 180.0 -DE/DX = 0.0 ! ! D23 D(9,5,6,3) 180.0 -DE/DX = 0.0 ! ! D24 D(9,5,6,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 5 0.024 Angstoms. Leave Link 103 at Wed Apr 1 10:48:26 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.487816 0.000000 2 6 0 0.000000 1.405185 0.000000 3 6 0 0.000000 -1.405185 0.000000 4 6 0 1.216926 0.702592 0.000000 5 6 0 -1.216926 0.702592 0.000000 6 6 0 -1.216926 -0.702592 0.000000 7 6 0 1.216926 -0.702592 0.000000 8 1 0 2.154512 1.243908 0.000000 9 1 0 -2.154512 1.243908 0.000000 10 1 0 -2.154512 -1.243908 0.000000 11 1 0 2.154512 -1.243908 0.000000 12 1 0 0.000000 -2.487816 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.082631 0.000000 3 C 3.893001 2.810370 0.000000 4 C 2.160539 1.405185 2.433852 0.000000 5 C 2.160539 1.405185 2.433852 2.433852 0.000000 6 C 3.414617 2.433852 1.405185 2.810370 1.405185 7 C 3.414617 2.433852 1.405185 1.405185 2.810370 8 H 2.487816 2.160539 3.414617 1.082631 3.414617 9 H 2.487816 2.160539 3.414617 3.414617 1.082631 10 H 4.309023 3.414617 2.160539 3.893000 2.160539 11 H 4.309023 3.414617 2.160539 2.160539 3.893000 12 H 4.975631 3.893001 1.082631 3.414617 3.414617 6 7 8 9 10 6 C 0.000000 7 C 2.433852 0.000000 8 H 3.893000 2.160539 0.000000 9 H 2.160539 3.893000 4.309023 0.000000 10 H 1.082631 3.414617 4.975631 2.487816 0.000000 11 H 3.414617 1.082631 2.487816 4.975631 4.309023 12 H 2.160539 2.160539 4.309023 4.309023 2.487816 11 12 11 H 0.000000 12 H 2.487816 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Framework group D2H[C2"(HC.CH),SG(C4H4)] Deg. of freedom 6 Full point group D2H Rotational constants (GHZ): 5.6280434 5.6280432 2.8140217 Leave Link 202 at Wed Apr 1 10:48:28 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 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 -0.00282 0.00000 -0.00382 0.00000 -0.00399 2 2 C 1S 0.40543 0.00000 0.57305 0.00000 0.57260 3 2S 0.00921 0.00000 0.01678 0.00000 0.02478 4 2PX 0.00000 -0.00377 0.00000 -0.00389 0.00000 5 2PY 0.00156 0.00000 0.00060 0.00000 -0.00185 6 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 3 C 1S 0.40543 0.00000 -0.57305 0.00000 0.57260 8 2S 0.00921 0.00000 -0.01678 0.00000 0.02478 9 2PX 0.00000 -0.00377 0.00000 0.00389 0.00000 10 2PY -0.00156 0.00000 0.00060 0.00000 0.00185 11 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 12 4 C 1S 0.40543 0.49627 0.28652 0.49589 -0.28631 13 2S 0.00921 0.01453 0.00839 0.02146 -0.01239 14 2PX 0.00136 -0.00049 0.00190 -0.00041 0.00249 15 2PY 0.00078 0.00190 -0.00268 -0.00249 -0.00246 16 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.40543 -0.49627 0.28652 -0.49589 -0.28631 18 2S 0.00921 -0.01453 0.00839 -0.02146 -0.01239 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-0.05484 0.07614 21 2PZ 0.43424 0.00000 0.00000 0.00000 0.00000 22 6 C 1S 0.00000 0.02381 -0.06235 0.09484 -0.05583 23 2S 0.00000 -0.06235 0.09536 -0.24911 0.15319 24 2PX 0.00000 -0.09577 0.25722 -0.35223 0.19960 25 2PY 0.00000 0.05422 -0.13914 0.20903 -0.11631 26 2PZ -0.05972 0.00000 0.00000 0.00000 0.00000 27 7 C 1S 0.00000 0.02381 -0.06235 -0.09484 -0.05583 28 2S 0.00000 -0.06235 0.09536 0.24911 0.15319 29 2PX 0.00000 0.09577 -0.25722 -0.35223 -0.19960 30 2PY 0.00000 0.05422 -0.13914 -0.20903 -0.11631 31 2PZ -0.05972 0.00000 0.00000 0.00000 0.00000 32 8 H 1S 0.00000 -0.01684 0.06496 0.07491 0.04768 33 9 H 1S 0.00000 -0.01684 0.06496 -0.07491 0.04768 34 10 H 1S 0.00000 0.02704 -0.09944 0.12622 -0.00464 35 11 H 1S 0.00000 0.02704 -0.09944 -0.12622 -0.00464 36 12 H 1S 0.00000 -0.11039 0.28670 0.00000 -0.55195 11 12 13 14 15 11 2PZ 0.82219 12 4 C 1S 0.00000 2.06984 13 2S 0.00000 -0.21128 0.80251 14 2PX 0.00000 -0.00183 0.01388 0.61208 15 2PY 0.00000 -0.00106 0.00801 0.00574 0.60545 16 2PZ -0.05972 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 -0.00453 0.01456 -0.02266 0.00164 18 2S 0.00000 0.01456 -0.03900 0.08509 0.00064 19 2PX 0.00000 0.02266 -0.08509 0.09654 -0.01951 20 2PY 0.00000 0.00164 0.00064 0.01951 0.01495 21 2PZ -0.05972 0.00000 0.00000 0.00000 0.00000 22 6 C 1S 0.00000 -0.00425 0.01483 -0.00999 -0.00577 23 2S 0.00000 0.01483 -0.05080 0.03626 0.02094 24 2PX 0.00000 0.00999 -0.03626 0.01347 0.03810 25 2PY 0.00000 0.00577 -0.02094 0.03810 -0.03053 26 2PZ 0.43424 0.00000 0.00000 0.00000 0.00000 27 7 C 1S 0.00000 0.02381 -0.06235 0.00093 0.11005 28 2S 0.00000 -0.06235 0.09536 -0.00812 -0.29233 29 2PX 0.00000 0.00093 -0.00812 0.00165 -0.00472 30 2PY 0.00000 -0.11005 0.29233 0.00472 -0.47020 31 2PZ 0.43424 0.00000 0.00000 0.00000 0.00000 32 8 H 1S 0.00000 -0.11039 0.28670 0.47801 0.27598 33 9 H 1S 0.00000 -0.01684 0.06496 -0.07875 0.04104 34 10 H 1S 0.00000 -0.00198 0.00690 -0.00351 -0.00203 35 11 H 1S 0.00000 0.02704 -0.09944 -0.05909 0.11162 36 12 H 1S 0.00000 -0.01684 0.06496 -0.00384 -0.08872 16 17 18 19 20 16 2PZ 0.82219 17 5 C 1S 0.00000 2.06984 18 2S 0.00000 -0.21128 0.80251 19 2PX 0.00000 0.00183 -0.01388 0.61208 20 2PY 0.00000 -0.00106 0.00801 -0.00574 0.60545 21 2PZ -0.05972 0.00000 0.00000 0.00000 0.00000 22 6 C 1S 0.00000 0.02381 -0.06235 -0.00093 0.11005 23 2S 0.00000 -0.06235 0.09536 0.00812 -0.29233 24 2PX 0.00000 -0.00093 0.00812 0.00165 0.00472 25 2PY 0.00000 -0.11005 0.29233 -0.00472 -0.47020 26 2PZ -0.26193 0.00000 0.00000 0.00000 0.00000 27 7 C 1S 0.00000 -0.00425 0.01483 0.00999 -0.00577 28 2S 0.00000 0.01483 -0.05080 -0.03626 0.02094 29 2PX 0.00000 -0.00999 0.03626 0.01347 -0.03810 30 2PY 0.00000 0.00577 -0.02094 -0.03810 -0.03053 31 2PZ 0.43424 0.00000 0.00000 0.00000 0.00000 32 8 H 1S 0.00000 -0.01684 0.06496 0.07875 0.04104 33 9 H 1S 0.00000 -0.11039 0.28670 -0.47801 0.27598 34 10 H 1S 0.00000 0.02704 -0.09944 0.05909 0.11162 35 11 H 1S 0.00000 -0.00198 0.00690 0.00351 -0.00203 36 12 H 1S 0.00000 -0.01684 0.06496 0.00384 -0.08872 21 22 23 24 25 21 2PZ 0.82219 22 6 C 1S 0.00000 2.06984 23 2S 0.00000 -0.21128 0.80251 24 2PX 0.00000 0.00183 -0.01388 0.61208 25 2PY 0.00000 0.00106 -0.00801 0.00574 0.60545 26 2PZ 0.43424 0.00000 0.00000 0.00000 0.00000 27 7 C 1S 0.00000 -0.00453 0.01456 0.02266 -0.00164 28 2S 0.00000 0.01456 -0.03900 -0.08509 -0.00064 29 2PX 0.00000 -0.02266 0.08509 0.09654 -0.01951 30 2PY 0.00000 -0.00164 -0.00064 0.01951 0.01495 31 2PZ -0.26193 0.00000 0.00000 0.00000 0.00000 32 8 H 1S 0.00000 -0.00198 0.00690 0.00351 0.00203 33 9 H 1S 0.00000 0.02704 -0.09944 0.05909 -0.11162 34 10 H 1S 0.00000 -0.11039 0.28670 -0.47801 -0.27598 35 11 H 1S 0.00000 -0.01684 0.06496 0.07875 -0.04104 36 12 H 1S 0.00000 0.02704 -0.09944 -0.06712 0.10699 26 27 28 29 30 26 2PZ 0.82219 27 7 C 1S 0.00000 2.06984 28 2S 0.00000 -0.21128 0.80251 29 2PX 0.00000 -0.00183 0.01388 0.61208 30 2PY 0.00000 0.00106 -0.00801 -0.00574 0.60545 31 2PZ -0.05972 0.00000 0.00000 0.00000 0.00000 32 8 H 1S 0.00000 0.02704 -0.09944 -0.05909 -0.11162 33 9 H 1S 0.00000 -0.00198 0.00690 -0.00351 0.00203 34 10 H 1S 0.00000 -0.01684 0.06496 -0.07875 -0.04104 35 11 H 1S 0.00000 -0.11039 0.28670 0.47801 -0.27598 36 12 H 1S 0.00000 0.02704 -0.09944 0.06712 0.10699 31 32 33 34 35 31 2PZ 0.82219 32 8 H 1S 0.00000 0.59890 33 9 H 1S 0.00000 -0.03875 0.59890 34 10 H 1S 0.00000 0.01539 -0.06742 0.59890 35 11 H 1S 0.00000 -0.06742 0.01539 -0.03875 0.59890 36 12 H 1S 0.00000 -0.03875 -0.03875 -0.06742 -0.06742 36 36 12 H 1S 0.59890 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.59890 2 2 C 1S -0.00699 2.06984 3 2S 0.14192 -0.05247 0.80251 4 2PX 0.00000 0.00000 0.00000 0.60214 5 2PY 0.25930 0.00000 0.00000 0.00000 0.61540 6 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 3 C 1S 0.00000 0.00000 0.00001 0.00000 0.00001 8 2S 0.00001 0.00001 -0.00128 0.00000 -0.00170 9 2PX 0.00000 0.00000 0.00000 -0.00051 0.00000 10 2PY 0.00001 0.00001 -0.00170 0.00000 -0.00216 11 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 12 4 C 1S 0.00014 0.00000 -0.00231 -0.00505 -0.00171 13 2S -0.00959 -0.00231 0.03452 0.08328 0.02957 14 2PX -0.00471 -0.00509 0.08599 0.06799 0.04656 15 2PY -0.01101 -0.00167 0.02685 0.04876 -0.00888 16 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00014 0.00000 -0.00231 -0.00505 -0.00171 18 2S -0.00959 -0.00231 0.03452 0.08328 0.02957 19 2PX -0.00471 -0.00509 0.08599 0.06799 0.04656 20 2PY -0.01101 -0.00167 0.02685 0.04876 -0.00888 21 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 6 C 1S 0.00000 0.00000 0.00003 0.00003 0.00007 23 2S 0.00042 0.00003 -0.00230 -0.00183 -0.00559 24 2PX 0.00001 0.00002 -0.00188 -0.00039 -0.00097 25 2PY 0.00088 0.00007 -0.00554 -0.00337 -0.00624 26 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 7 C 1S 0.00000 0.00000 0.00003 0.00003 0.00007 28 2S 0.00042 0.00003 -0.00230 -0.00183 -0.00559 29 2PX 0.00001 0.00002 -0.00188 -0.00039 -0.00097 30 2PY 0.00088 0.00007 -0.00554 -0.00337 -0.00624 31 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 8 H 1S -0.00342 0.00014 -0.00959 -0.01568 -0.00004 33 9 H 1S -0.00342 0.00014 -0.00959 -0.01568 -0.00004 34 10 H 1S -0.00003 0.00000 0.00042 0.00050 0.00039 35 11 H 1S -0.00003 0.00000 0.00042 0.00050 0.00039 36 12 H 1S 0.00000 0.00000 0.00001 0.00000 0.00001 6 7 8 9 10 6 2PZ 0.82219 7 3 C 1S 0.00000 2.06984 8 2S 0.00000 -0.05247 0.80251 9 2PX 0.00000 0.00000 0.00000 0.60214 10 2PY 0.00000 0.00000 0.00000 0.00000 0.61540 11 2PZ -0.00253 0.00000 0.00000 0.00000 0.00000 12 4 C 1S 0.00000 0.00000 0.00003 0.00003 0.00007 13 2S 0.00000 0.00003 -0.00230 -0.00183 -0.00559 14 2PX 0.00000 0.00002 -0.00188 -0.00039 -0.00097 15 2PY 0.00000 0.00007 -0.00554 -0.00337 -0.00624 16 2PZ 0.09164 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00003 0.00003 0.00007 18 2S 0.00000 0.00003 -0.00230 -0.00183 -0.00559 19 2PX 0.00000 0.00002 -0.00188 -0.00039 -0.00097 20 2PY 0.00000 0.00007 -0.00554 -0.00337 -0.00624 21 2PZ 0.09164 0.00000 0.00000 0.00000 0.00000 22 6 C 1S 0.00000 0.00000 -0.00231 -0.00505 -0.00171 23 2S 0.00000 -0.00231 0.03452 0.08328 0.02957 24 2PX 0.00000 -0.00509 0.08599 0.06799 0.04656 25 2PY 0.00000 -0.00167 0.02685 0.04876 -0.00888 26 2PZ -0.00147 0.00000 0.00000 0.00000 0.00000 27 7 C 1S 0.00000 0.00000 -0.00231 -0.00505 -0.00171 28 2S 0.00000 -0.00231 0.03452 0.08328 0.02957 29 2PX 0.00000 -0.00509 0.08599 0.06799 0.04656 30 2PY 0.00000 -0.00167 0.02685 0.04876 -0.00888 31 2PZ -0.00147 0.00000 0.00000 0.00000 0.00000 32 8 H 1S 0.00000 0.00000 0.00042 0.00050 0.00039 33 9 H 1S 0.00000 0.00000 0.00042 0.00050 0.00039 34 10 H 1S 0.00000 0.00014 -0.00959 -0.01568 -0.00004 35 11 H 1S 0.00000 0.00014 -0.00959 -0.01568 -0.00004 36 12 H 1S 0.00000 -0.00699 0.14192 0.00000 0.25930 11 12 13 14 15 11 2PZ 0.82219 12 4 C 1S 0.00000 2.06984 13 2S 0.00000 -0.05247 0.80251 14 2PX 0.00000 0.00000 0.00000 0.61208 15 2PY 0.00000 0.00000 0.00000 0.00000 0.60545 16 2PZ -0.00147 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00003 0.00009 0.00000 18 2S 0.00000 0.00003 -0.00230 -0.00742 0.00000 19 2PX 0.00000 0.00009 -0.00742 -0.01134 0.00000 20 2PY 0.00000 0.00000 0.00000 0.00000 0.00037 21 2PZ -0.00147 0.00000 0.00000 0.00000 0.00000 22 6 C 1S 0.00000 0.00000 0.00001 0.00001 0.00000 23 2S 0.00000 0.00001 -0.00128 -0.00127 -0.00042 24 2PX 0.00000 0.00001 -0.00127 -0.00058 -0.00116 25 2PY 0.00000 0.00000 -0.00042 -0.00116 0.00024 26 2PZ 0.09164 0.00000 0.00000 0.00000 0.00000 27 7 C 1S 0.00000 0.00000 -0.00231 0.00000 -0.00676 28 2S 0.00000 -0.00231 0.03452 0.00000 0.11284 29 2PX 0.00000 0.00000 0.00000 0.00035 0.00000 30 2PY 0.00000 -0.00676 0.11284 0.00000 0.15409 31 2PZ 0.09164 0.00000 0.00000 0.00000 0.00000 32 8 H 1S 0.00000 -0.00699 0.14192 0.19448 0.06483 33 9 H 1S 0.00000 0.00000 0.00042 0.00083 0.00007 34 10 H 1S 0.00000 0.00000 0.00001 0.00001 0.00000 35 11 H 1S 0.00000 0.00014 -0.00959 -0.00319 -0.01253 36 12 H 1S 0.00000 0.00000 0.00042 0.00001 0.00088 16 17 18 19 20 16 2PZ 0.82219 17 5 C 1S 0.00000 2.06984 18 2S 0.00000 -0.05247 0.80251 19 2PX 0.00000 0.00000 0.00000 0.61208 20 2PY 0.00000 0.00000 0.00000 0.00000 0.60545 21 2PZ -0.00147 0.00000 0.00000 0.00000 0.00000 22 6 C 1S 0.00000 0.00000 -0.00231 0.00000 -0.00676 23 2S 0.00000 -0.00231 0.03452 0.00000 0.11284 24 2PX 0.00000 0.00000 0.00000 0.00035 0.00000 25 2PY 0.00000 -0.00676 0.11284 0.00000 0.15409 26 2PZ -0.00253 0.00000 0.00000 0.00000 0.00000 27 7 C 1S 0.00000 0.00000 0.00001 0.00001 0.00000 28 2S 0.00000 0.00001 -0.00128 -0.00127 -0.00042 29 2PX 0.00000 0.00001 -0.00127 -0.00058 -0.00116 30 2PY 0.00000 0.00000 -0.00042 -0.00116 0.00024 31 2PZ 0.09164 0.00000 0.00000 0.00000 0.00000 32 8 H 1S 0.00000 0.00000 0.00042 0.00083 0.00007 33 9 H 1S 0.00000 -0.00699 0.14192 0.19448 0.06483 34 10 H 1S 0.00000 0.00014 -0.00959 -0.00319 -0.01253 35 11 H 1S 0.00000 0.00000 0.00001 0.00001 0.00000 36 12 H 1S 0.00000 0.00000 0.00042 0.00001 0.00088 21 22 23 24 25 21 2PZ 0.82219 22 6 C 1S 0.00000 2.06984 23 2S 0.00000 -0.05247 0.80251 24 2PX 0.00000 0.00000 0.00000 0.61208 25 2PY 0.00000 0.00000 0.00000 0.00000 0.60545 26 2PZ 0.09164 0.00000 0.00000 0.00000 0.00000 27 7 C 1S 0.00000 0.00000 0.00003 0.00009 0.00000 28 2S 0.00000 0.00003 -0.00230 -0.00742 0.00000 29 2PX 0.00000 0.00009 -0.00742 -0.01134 0.00000 30 2PY 0.00000 0.00000 0.00000 0.00000 0.00037 31 2PZ -0.00253 0.00000 0.00000 0.00000 0.00000 32 8 H 1S 0.00000 0.00000 0.00001 0.00001 0.00000 33 9 H 1S 0.00000 0.00014 -0.00959 -0.00319 -0.01253 34 10 H 1S 0.00000 -0.00699 0.14192 0.19448 0.06483 35 11 H 1S 0.00000 0.00000 0.00042 0.00083 0.00007 36 12 H 1S 0.00000 0.00014 -0.00959 -0.00471 -0.01101 26 27 28 29 30 26 2PZ 0.82219 27 7 C 1S 0.00000 2.06984 28 2S 0.00000 -0.05247 0.80251 29 2PX 0.00000 0.00000 0.00000 0.61208 30 2PY 0.00000 0.00000 0.00000 0.00000 0.60545 31 2PZ -0.00147 0.00000 0.00000 0.00000 0.00000 32 8 H 1S 0.00000 0.00014 -0.00959 -0.00319 -0.01253 33 9 H 1S 0.00000 0.00000 0.00001 0.00001 0.00000 34 10 H 1S 0.00000 0.00000 0.00042 0.00083 0.00007 35 11 H 1S 0.00000 -0.00699 0.14192 0.19448 0.06483 36 12 H 1S 0.00000 0.00014 -0.00959 -0.00471 -0.01101 31 32 33 34 35 31 2PZ 0.82219 32 8 H 1S 0.00000 0.59890 33 9 H 1S 0.00000 -0.00003 0.59890 34 10 H 1S 0.00000 0.00000 -0.00342 0.59890 35 11 H 1S 0.00000 -0.00342 0.00000 -0.00003 0.59890 36 12 H 1S 0.00000 -0.00003 -0.00003 -0.00342 -0.00342 36 36 12 H 1S 0.59890 Gross orbital populations: 1 1 1 H 1S 0.93856 2 2 C 1S 1.99277 3 2S 1.14137 4 2PX 0.95012 5 2PY 0.97718 6 2PZ 1.00000 7 3 C 1S 1.99277 8 2S 1.14137 9 2PX 0.95012 10 2PY 0.97718 11 2PZ 1.00000 12 4 C 1S 1.99277 13 2S 1.14137 14 2PX 0.97041 15 2PY 0.95689 16 2PZ 1.00000 17 5 C 1S 1.99277 18 2S 1.14137 19 2PX 0.97041 20 2PY 0.95689 21 2PZ 1.00000 22 6 C 1S 1.99277 23 2S 1.14137 24 2PX 0.97041 25 2PY 0.95689 26 2PZ 1.00000 27 7 C 1S 1.99277 28 2S 1.14137 29 2PX 0.97041 30 2PY 0.95689 31 2PZ 1.00000 32 8 H 1S 0.93856 33 9 H 1S 0.93856 34 10 H 1S 0.93856 35 11 H 1S 0.93856 36 12 H 1S 0.93856 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.598900 0.394230 0.000026 -0.025167 -0.025167 0.001313 2 C 0.394230 4.807132 -0.009831 0.488148 0.488148 -0.029352 3 C 0.000026 -0.009831 4.807132 -0.029352 -0.029352 0.488148 4 C -0.025167 0.488148 -0.029352 4.807132 -0.029352 -0.009831 5 C -0.025167 0.488148 -0.029352 -0.029352 4.807132 0.488148 6 C 0.001313 -0.029352 0.488148 -0.009831 0.488148 4.807132 7 C 0.001313 -0.029352 0.488148 0.488148 -0.009831 -0.029352 8 H -0.003416 -0.025167 0.001313 0.394230 0.001313 0.000026 9 H -0.003416 -0.025167 0.001313 0.001313 0.394230 -0.025167 10 H -0.000030 0.001313 -0.025167 0.000026 -0.025167 0.394230 11 H -0.000030 0.001313 -0.025167 -0.025167 0.000026 0.001313 12 H 0.000002 0.000026 0.394230 0.001313 0.001313 -0.025167 7 8 9 10 11 12 1 H 0.001313 -0.003416 -0.003416 -0.000030 -0.000030 0.000002 2 C -0.029352 -0.025167 -0.025167 0.001313 0.001313 0.000026 3 C 0.488148 0.001313 0.001313 -0.025167 -0.025167 0.394230 4 C 0.488148 0.394230 0.001313 0.000026 -0.025167 0.001313 5 C -0.009831 0.001313 0.394230 -0.025167 0.000026 0.001313 6 C -0.029352 0.000026 -0.025167 0.394230 0.001313 -0.025167 7 C 4.807132 -0.025167 0.000026 0.001313 0.394230 -0.025167 8 H -0.025167 0.598900 -0.000030 0.000002 -0.003416 -0.000030 9 H 0.000026 -0.000030 0.598900 -0.003416 0.000002 -0.000030 10 H 0.001313 0.000002 -0.003416 0.598900 -0.000030 -0.003416 11 H 0.394230 -0.003416 0.000002 -0.000030 0.598900 -0.003416 12 H -0.025167 -0.000030 -0.000030 -0.003416 -0.003416 0.598900 Mulliken atomic charges: 1 1 H 0.061443 2 C -0.061443 3 C -0.061443 4 C -0.061443 5 C -0.061443 6 C -0.061443 7 C -0.061443 8 H 0.061443 9 H 0.061443 10 H 0.061443 11 H 0.061443 12 H 0.061443 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 459.0227 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.3038 YY= -31.3038 ZZ= -34.9959 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2307 YY= 1.2307 ZZ= -2.4614 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -263.7560 YYYY= -263.7560 ZZZZ= -28.3109 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -87.9187 XXZZ= -54.2233 YYZZ= -54.2233 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.022575669786D+02 E-N=-1.871003331068D+03 KE= 4.521653611121D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O 0.00000 15.66814 2 O 0.00000 15.65073 3 O 0.00000 15.65073 4 O 0.00000 15.62571 5 O 0.00000 15.62571 6 O 0.00000 15.61230 7 O 0.00000 1.36905 8 O 0.00000 1.49380 9 O 0.00000 1.49380 10 O 0.00000 1.33774 11 O 0.00000 1.33774 12 O 0.00000 0.85542 13 O 0.00000 1.24549 14 O 0.00000 1.30142 15 O 0.00000 1.14140 16 O 0.00000 1.14140 17 O 0.00000 1.32685 18 O 0.00000 1.32685 19 O 0.00000 1.58659 20 O 0.00000 1.58659 21 O 0.00000 1.58659 22 V 0.00000 1.58659 23 V 0.00000 1.58659 24 V 0.00000 1.58659 25 V 0.00000 2.01107 26 V 0.00000 2.13786 27 V 0.00000 2.13786 28 V 0.00000 3.12106 29 V 0.00000 3.24499 30 V 0.00000 3.24499 31 V 0.00000 2.69556 32 V 0.00000 2.69556 33 V 0.00000 3.14471 34 V 0.00000 3.14471 35 V 0.00000 3.33072 36 V 0.00000 3.51763 Total kinetic energy from orbitals= 2.279280730764D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Apr 1 10:48:29 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l9999.exe) 1\1\GINC-CX1-3-1-2\FOpt\CASSCF\STO-3G\C6H6\ALASORO\01-Apr-2009\0\\#p C AS(6,6)/STO-3G Guess=read Pop=Full Nosymm opt\\S0 Benzene optimization \\0,1\H,0.,2.4878156779,0.\C,0.,1.4051848772,0.\C,0.,-1.4051848772,0.\ C,1.2169257614,0.7025924282,0.\C,-1.2169257614,0.7025924282,0.\C,-1.21 69257614,-0.7025924282,0.\C,1.2169257614,-0.7025924282,0.\H,2.15451154 94,1.2439077855,0.\H,-2.1545115494,1.2439077855,0.\H,-2.1545115494,-1. 2439077855,0.\H,2.1545115494,-1.2439077855,0.\H,0.,-2.4878156779,0.\\V ersion=EM64L-G03RevE.01\HF=-227.997477\RMSD=0.000e+00\RMSF=1.771e-04\T hermal=0.\Dipole=0.,0.,0.\PG=D02H [C2"(H1C1.C1H1),SG(C4H4)]\\@ KINETICS FACT --------- = ------- MECHANISM FICTION Job cpu time: 0 days 0 hours 1 minutes 5.6 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Wed Apr 1 10:48:31 2009.