Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Initial command: /apps/gaussian/g03_e01/g03/l1.exe /tmp/pbs.2446733.cx1/Gau-32552.inp -scrdir=/tmp/pbs.2446733.cx1/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 32553. 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_s1_631g %mem=1200mb ---------------------------------------------------------------------- #p CAS(6,6,nroot=2)/6-31G(d) Guess=read geom=check Pop=Full Nosymm opt ---------------------------------------------------------------------- 1/18=20,29=2,38=1/1,3; 2/9=110,15=1,40=1/2; 3/5=1,6=6,7=1,16=1,25=1,32=1/1,2,3; 4/5=1,7=6,17=6,18=6/1,5; 5/5=2,17=1000000,28=2,38=6/10; 6/7=3,28=1/1; 7/30=1/1,2,3,16; 1/18=20/3(3); 2/9=110,15=1/2; 6/7=3,19=2,28=1/1; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=1,16=1,25=1,32=1/1,2,3; 4/5=5,7=6,16=3,17=6,18=6/1,5; 5/5=2,17=1000000,23=1,28=2,38=5/10; 7/30=1/1,2,3,16; 1/18=20/3(-5); 2/9=110,15=1/2; 6/7=3,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Wed Apr 1 11:31:47 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l101.exe) ----------------------- S1 Benzene optimization ----------------------- Redundant internal coordinates taken from checkpoint file: /work/alasoro/benzene/benz_cas_s1_631g.chk Charge = 0 Multiplicity = 1 H,0,0.0000006878,2.4718527776,-0.0000009873 C,0,-0.0000000045,1.3963676926,0.0000002004 C,0,-0.0000001398,-1.3963677098,0.0000006835 C,0,1.2092897161,0.6981835928,-0.0000000034 C,0,-1.2092898209,0.6981839151,0.0000003806 C,0,-1.2092898219,-0.6981836542,-0.0000001721 C,0,1.2092898054,-0.6981839654,0.0000008895 H,0,2.1406869807,1.2359265055,-0.000000044 H,0,-2.1406876394,1.2359258281,0.000000325 H,0,-2.1406873056,-1.2359260724,-0.0000000498 H,0,2.1406874483,-1.2359261095,-0.0000000633 H,0,0.0000000938,-2.4718528004,-0.000001159 Recover connectivity data from disk. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 1 12 12 12 12 12 12 1 1 1 AtmWgt= 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 0 0 0 0 0 0 1 1 1 AtZEff= -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 Atom 11 12 IAtWgt= 1 1 AtmWgt= 1.0078250 1.0078250 NucSpn= 1 1 AtZEff= -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 Leave Link 101 at Wed Apr 1 11:31:49 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0755 estimate D2E/DX2 ! ! R2 R(2,4) 1.3964 estimate D2E/DX2 ! ! R3 R(2,5) 1.3964 estimate D2E/DX2 ! ! R4 R(3,6) 1.3964 estimate D2E/DX2 ! ! R5 R(3,7) 1.3964 estimate D2E/DX2 ! ! R6 R(3,12) 1.0755 estimate D2E/DX2 ! ! R7 R(4,7) 1.3964 estimate D2E/DX2 ! ! R8 R(4,8) 1.0755 estimate D2E/DX2 ! ! R9 R(5,6) 1.3964 estimate D2E/DX2 ! ! R10 R(5,9) 1.0755 estimate D2E/DX2 ! ! R11 R(6,10) 1.0755 estimate D2E/DX2 ! ! R12 R(7,11) 1.0755 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) 0.0001 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) 179.9999 estimate D2E/DX2 ! ! D6 D(1,2,5,9) -0.0001 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) -0.0001 estimate D2E/DX2 ! ! D10 D(7,3,6,10) -180.0 estimate D2E/DX2 ! ! D11 D(12,3,6,5) -179.9999 estimate D2E/DX2 ! ! D12 D(12,3,6,10) 0.0002 estimate D2E/DX2 ! ! D13 D(6,3,7,4) 0.0 estimate D2E/DX2 ! ! D14 D(6,3,7,11) -179.9999 estimate D2E/DX2 ! ! D15 D(12,3,7,4) 179.9998 estimate D2E/DX2 ! ! D16 D(12,3,7,11) 0.0 estimate D2E/DX2 ! ! D17 D(2,4,7,3) 0.0001 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) -0.0001 estimate D2E/DX2 ! ! D21 D(2,5,6,3) 0.0001 estimate D2E/DX2 ! ! D22 D(2,5,6,10) -180.0 estimate D2E/DX2 ! ! D23 D(9,5,6,3) -180.0 estimate D2E/DX2 ! ! D24 D(9,5,6,10) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 1 11:31:50 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000001 2.471853 -0.000001 2 6 0 0.000000 1.396368 0.000000 3 6 0 0.000000 -1.396368 0.000001 4 6 0 1.209290 0.698184 0.000000 5 6 0 -1.209290 0.698184 0.000000 6 6 0 -1.209290 -0.698184 0.000000 7 6 0 1.209290 -0.698184 0.000001 8 1 0 2.140687 1.235927 0.000000 9 1 0 -2.140688 1.235926 0.000000 10 1 0 -2.140687 -1.235926 0.000000 11 1 0 2.140687 -1.235926 0.000000 12 1 0 0.000000 -2.471853 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075485 0.000000 3 C 3.868220 2.792735 0.000000 4 C 2.146691 1.396368 2.418580 0.000000 5 C 2.146692 1.396368 2.418580 2.418580 0.000000 6 C 3.392862 2.418580 1.396368 2.792735 1.396368 7 C 3.392862 2.418580 1.396368 1.396368 2.792735 8 H 2.471852 2.146691 3.392862 1.075485 3.392862 9 H 2.471854 2.146692 3.392862 3.392862 1.075485 10 H 4.281375 3.392862 2.146691 3.868220 2.146691 11 H 4.281374 3.392862 2.146692 2.146691 3.868220 12 H 4.943706 3.868220 1.075485 3.392862 3.392862 6 7 8 9 10 6 C 0.000000 7 C 2.418580 0.000000 8 H 3.868220 2.146691 0.000000 9 H 2.146691 3.868220 4.281375 0.000000 10 H 1.075485 3.392862 4.943705 2.471852 0.000000 11 H 3.392862 1.075485 2.471853 4.943706 4.281375 12 H 2.146691 2.146691 4.281375 4.281374 2.471853 11 12 11 H 0.000000 12 H 2.471853 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 Rotational constants (GHZ): 5.6996823 5.6996815 2.8498409 Leave Link 202 at Wed Apr 1 11:31:51 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.5447864181 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 1 11:31:53 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 5.167D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Wed Apr 1 11:31:54 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 1 11:31:56 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the checkpoint file: /work/alasoro/benzene/benz_cas_s1_631g.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed Apr 1 11:31:57 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 11:32:00 2009, MaxMem= 157286400 cpu: 1.7 (Enter /apps/gaussian/g03_e01/g03/l510.exe) Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-08 Memory needed for Incore Integrals: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defining IBUGAM 2ND ORD PT ENERGY CV 0.000000 CU 0.000000 UV 0.000000 TOTAL -230.593027 ITN= 1 MaxIt= 64 E= -230.5930271290 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5930271804 DE=-5.15D-08 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5930271892 DE=-8.77D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7725421310 ( 135) 0.9372353 ( 113) 0.1721394 ( 110)-0.1519592 ( 101)-0.1519591 ( 116)-0.1122249 ( 103)-0.1122249 ( 107) 0.0659828 ( 29)-0.0405237 ( 3)-0.0405237 ( 98)-0.0385069 ( 40)-0.0358735 ( 158)-0.0358735 ( 69) 0.0353245 ( 162)-0.0342887 ( 175)-0.0342887 ( 70) 0.0281606 ( 78) 0.0281606 ( 100) 0.0267170 ( 105) 0.0267169 ( 71)-0.0155041 ( 67) 0.0141343 ( 60) 0.0141343 ( 131) 0.0114088 ( 58) 0.0112309 ( 166)-0.0093152 ( 130) 0.0093152 ( 50)-0.0091700 ( 10)-0.0091700 ( 154) 0.0090689 ( 11) 0.0090037 ( 1) 0.0090037 ( 28)-0.0077870 ( 146) 0.0076744 ( 171) 0.0076744 ( 128)-0.0065868 ( 47) 0.0064842 ( 96)-0.0064127 ( 152)-0.0064127 ( 27) 0.0063581 ( 87)-0.0063581 ( 132) 0.0062162 ( 53) 0.0055935 ( 121)-0.0050755 ( 167)-0.0050755 ( 31)-0.0049573 ( 7)-0.0045670 ( 44) 0.0045670 ( 24) 0.0044958 ( 21) 0.0044463 ( 153)-0.0043100 ( ( 2) EIGENVALUE -230.5930271907 ( 93) 0.6261839 ( 149) 0.6261839 ( 36) 0.1848009 ( 163) 0.1427728 ( 102)-0.1306739 ( 39)-0.1306739 ( 165)-0.1165735 ( 115) 0.1165735 ( 74)-0.1101745 ( 147) 0.0989922 ( 15) 0.0899570 ( 62)-0.0899570 ( 160)-0.0824299 ( 6)-0.0814282 ( 8) 0.0814282 ( 172)-0.0808268 ( 139)-0.0808268 ( 170) 0.0684659 ( 168)-0.0684659 ( 66) 0.0636092 ( 143) 0.0571532 ( 123) 0.0387234 ( 52) 0.0387234 ( 55) 0.0387234 ( 119) 0.0387234 ( 142)-0.0251264 ( 17)-0.0245233 ( 65)-0.0200232 ( 16) 0.0200232 ( 77) 0.0177671 ( 138) 0.0177671 ( 41)-0.0170033 ( 122)-0.0165064 ( 57) 0.0165064 ( 114) 0.0149799 ( 13) 0.0141585 ( 32) 0.0138832 ( 5) 0.0138832 ( 56) 0.0133297 ( 126) 0.0133297 ( 51)-0.0131371 ( 117)-0.0131371 ( 59) 0.0127881 ( 129)-0.0127881 ( 111) 0.0122310 ( 159)-0.0122310 ( 30)-0.0098169 ( 84) 0.0093379 ( 22) 0.0093379 ( 108)-0.0086486 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.570867D+00 2 -0.794989D-12 0.144337D+01 3 -0.285532D-06 0.250947D-11 0.570867D+00 4 -0.270172D-11 -0.242908D-06 -0.504461D-13 0.144337D+01 5 0.100949D-11 0.297084D-11 -0.625266D-12 0.216657D-11 0.113246D+00 6 -0.805449D-12 -0.337463D-12 0.175012D-12 -0.116086D-11 0.565131D-12 6 6 0.185829D+01 MCSCF converged. Leave Link 510 at Wed Apr 1 11:32:10 2009, MaxMem= 157286400 cpu: 8.3 (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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0.01658 76 4XZ 0.00369 77 4YZ 0.00624 78 7 C 1S 1.99652 79 2S 0.66659 80 2PX 0.73075 81 2PY 0.73861 82 2PZ 0.55184 83 3S 0.49358 84 3PX 0.30462 85 3PY 0.21526 86 3PZ 0.43823 87 4XX 0.02968 88 4YY 0.02320 89 4ZZ -0.01803 90 4XY 0.01658 91 4XZ 0.00369 92 4YZ 0.00624 93 8 H 1S 0.52767 94 2S 0.27498 95 9 H 1S 0.52767 96 2S 0.27498 97 10 H 1S 0.52767 98 2S 0.27498 99 11 H 1S 0.52767 100 2S 0.27498 101 12 H 1S 0.52767 102 2S 0.27498 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.475609 0.387740 0.000104 -0.031131 -0.031131 0.002666 2 C 0.387740 5.105035 -0.009966 0.441847 0.441847 -0.056163 3 C 0.000104 -0.009966 5.105035 -0.056163 -0.056163 0.441847 4 C -0.031131 0.441847 -0.056163 5.105035 -0.056163 -0.009966 5 C -0.031131 0.441847 -0.056163 -0.056163 5.105035 0.441847 6 C 0.002666 -0.056163 0.441847 -0.009966 0.441847 5.105035 7 C 0.002666 -0.056163 0.441847 0.441847 -0.009966 -0.056163 8 H -0.001835 -0.031131 0.002666 0.387740 0.002666 0.000104 9 H -0.001835 -0.031131 0.002666 0.002666 0.387740 -0.031131 10 H -0.000106 0.002666 -0.031131 0.000104 -0.031131 0.387740 11 H -0.000106 0.002666 -0.031131 -0.031131 0.000104 0.002666 12 H 0.000009 0.000104 0.387740 0.002666 0.002666 -0.031131 7 8 9 10 11 12 1 H 0.002666 -0.001835 -0.001835 -0.000106 -0.000106 0.000009 2 C -0.056163 -0.031131 -0.031131 0.002666 0.002666 0.000104 3 C 0.441847 0.002666 0.002666 -0.031131 -0.031131 0.387740 4 C 0.441847 0.387740 0.002666 0.000104 -0.031131 0.002666 5 C -0.009966 0.002666 0.387740 -0.031131 0.000104 0.002666 6 C -0.056163 0.000104 -0.031131 0.387740 0.002666 -0.031131 7 C 5.105035 -0.031131 0.000104 0.002666 0.387740 -0.031131 8 H -0.031131 0.475609 -0.000106 0.000009 -0.001835 -0.000106 9 H 0.000104 -0.000106 0.475609 -0.001835 0.000009 -0.000106 10 H 0.002666 0.000009 -0.001835 0.475609 -0.000106 -0.001835 11 H 0.387740 -0.001835 0.000009 -0.000106 0.475609 -0.001835 12 H -0.031131 -0.000106 -0.000106 -0.001835 -0.001835 0.475609 Mulliken atomic charges: 1 1 H 0.197350 2 C -0.197350 3 C -0.197350 4 C -0.197350 5 C -0.197350 6 C -0.197350 7 C -0.197350 8 H 0.197350 9 H 0.197350 10 H 0.197350 11 H 0.197350 12 H 0.197350 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): = 458.6344 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= -32.3202 YY= -32.3202 ZZ= -38.9937 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2245 YY= 2.2245 ZZ= -4.4490 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= -270.1452 YYYY= -270.1452 ZZZZ= -40.9674 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -90.0484 XXZZ= -61.6453 YYZZ= -61.6453 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.035447864181D+02 E-N=-1.889165701530D+03 KE= 4.619567766124D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O 0.00000 15.98473 2 O 0.00000 16.00720 3 O 0.00000 15.99194 4 O 0.00000 16.01751 5 O 0.00000 16.00720 6 O 0.00000 15.99194 7 O 0.00000 1.44816 8 O 0.00000 1.56163 9 O 0.00000 1.56163 10 O 0.00000 1.42885 11 O 0.00000 1.42885 12 O 0.00000 0.92106 13 O 0.00000 1.25856 14 O 0.00000 1.43752 15 O 0.00000 1.18242 16 O 0.00000 1.18242 17 O 0.00000 1.37510 18 O 0.00000 1.37510 19 O 0.00000 1.41543 20 O 0.00000 1.08898 21 O 0.00000 1.41543 22 V 0.00000 1.08898 23 V 0.00000 1.98601 24 V 0.00000 0.89877 25 V 0.00000 0.81143 26 V 0.00000 0.82033 27 V 0.00000 0.82033 28 V 0.00000 1.00991 29 V 0.00000 1.00991 30 V 0.00000 1.29102 31 V 0.00000 1.62046 32 V 0.00000 1.82259 33 V 0.00000 2.84160 34 V 0.00000 1.46061 35 V 0.00000 2.52671 36 V 0.00000 1.54049 37 V 0.00000 2.86422 38 V 0.00000 2.86422 39 V 0.00000 2.58300 40 V 0.00000 1.50697 41 V 0.00000 2.96618 42 V 0.00000 2.02518 43 V 0.00000 1.82259 44 V 0.00000 3.27913 45 V 0.00000 2.12582 46 V 0.00000 2.11562 47 V 0.00000 1.29102 48 V 0.00000 2.72835 49 V 0.00000 2.05837 50 V 0.00000 2.73231 51 V 0.00000 2.53841 52 V 0.00000 2.54947 53 V 0.00000 2.05837 54 V 0.00000 2.35177 55 V 0.00000 3.06060 56 V 0.00000 2.53841 57 V 0.00000 2.12582 58 V 0.00000 2.54947 59 V 0.00000 2.73231 60 V 0.00000 1.33311 61 V 0.00000 1.89233 62 V 0.00000 2.11562 63 V 0.00000 2.35177 64 V 0.00000 2.52671 65 V 0.00000 0.90819 66 V 0.00000 1.33311 67 V 0.00000 2.93115 68 V 0.00000 10.14768 69 V 0.00000 3.50253 70 V 0.00000 3.67092 71 V 0.00000 3.58951 72 V 0.00000 3.34092 73 V 0.00000 5.21379 74 V 0.00000 3.53388 75 V 0.00000 10.18624 76 V 0.00000 10.20613 77 V 0.00000 2.67115 78 V 0.00000 2.69464 79 V 0.00000 10.43158 80 V 0.00000 4.10394 81 V 0.00000 4.47357 82 V 0.00000 4.59547 83 V 0.00000 3.50253 84 V 0.00000 3.67092 85 V 0.00000 3.56127 86 V 0.00000 4.10394 87 V 0.00000 10.20613 88 V 0.00000 4.22969 89 V 0.00000 3.58951 90 V 0.00000 2.53156 91 V 0.00000 10.14768 92 V 0.00000 4.99295 93 V 0.00000 4.47357 94 V 0.00000 4.59547 95 V 0.00000 3.56127 96 V 0.00000 3.25366 97 V 0.00000 2.67115 98 V 0.00000 2.39638 99 V 0.00000 3.92577 100 V 0.00000 3.16980 101 V 0.00000 2.69464 102 V 0.00000 3.34092 Total kinetic energy from orbitals= 2.321633468112D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Apr 1 11:32:11 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Apr 1 11:32:13 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) TWLDRV: FMTGEN WAS CALLED 434960 TIMES. Leave Link 702 at Wed Apr 1 11:32:17 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= 877428 KCalc= 0 KAssym= 607431 Leave Link 703 at Wed Apr 1 11:32:26 2009, MaxMem= 157286400 cpu: 8.1 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 3.40394923D-08 8.78171313D-10-1.02026722D-06 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000066 -0.001052356 0.000000030 2 6 0.000000080 0.038012156 -0.000000043 3 6 0.000000142 -0.038012188 -0.000000079 4 6 0.032919518 0.019006273 0.000000036 5 6 -0.032919629 0.019006105 -0.000000012 6 6 -0.032919523 -0.019006186 0.000000052 7 6 0.032919502 -0.019006102 -0.000000041 8 1 -0.000911371 -0.000526246 -0.000000010 9 1 0.000911435 -0.000526113 0.000000001 10 1 0.000911365 0.000526175 -0.000000016 11 1 -0.000911401 0.000526125 0.000000030 12 1 -0.000000052 0.001052358 0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.038012188 RMS 0.015524370 Leave Link 716 at Wed Apr 1 11:32:27 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036959913 RMS 0.012324944 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 --- 0.02137 0.02137 0.02137 0.02137 0.02137 Eigenvalues --- 0.02137 0.02137 0.02137 0.02137 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.36545 0.36545 Eigenvalues --- 0.36545 0.36545 0.36545 0.36545 0.41934 Eigenvalues --- 0.41934 0.46228 0.46228 0.46228 0.46228 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=-1.71143798D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03570149 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03237 -0.00105 0.00000 -0.00275 -0.00275 2.02962 R2 2.63875 0.03696 0.00000 0.07710 0.07710 2.71585 R3 2.63875 0.03696 0.00000 0.07710 0.07710 2.71585 R4 2.63875 0.03696 0.00000 0.07710 0.07710 2.71585 R5 2.63875 0.03696 0.00000 0.07710 0.07710 2.71585 R6 2.03237 -0.00105 0.00000 -0.00275 -0.00275 2.02962 R7 2.63875 0.03696 0.00000 0.07710 0.07710 2.71585 R8 2.03237 -0.00105 0.00000 -0.00275 -0.00275 2.02962 R9 2.63875 0.03696 0.00000 0.07710 0.07710 2.71585 R10 2.03237 -0.00105 0.00000 -0.00275 -0.00275 2.02962 R11 2.03237 -0.00105 0.00000 -0.00275 -0.00275 2.02962 R12 2.03237 -0.00105 0.00000 -0.00275 -0.00275 2.02962 A1 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 A5 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A6 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 A7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A8 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A10 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A11 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A12 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A13 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A14 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A15 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 A16 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 A17 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A18 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.036960 0.000450 NO RMS Force 0.012325 0.000300 NO Maximum Displacement 0.077097 0.001800 NO RMS Displacement 0.035701 0.001200 NO Predicted change in Energy=-8.862760D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 1 11:32:30 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 2.511195 -0.000001 2 6 0 0.000000 1.437166 0.000000 3 6 0 0.000000 -1.437166 0.000000 4 6 0 1.244622 0.718583 0.000000 5 6 0 -1.244622 0.718583 0.000000 6 6 0 -1.244622 -0.718583 0.000000 7 6 0 1.244622 -0.718583 0.000001 8 1 0 2.174759 1.255598 0.000000 9 1 0 -2.174759 1.255597 0.000000 10 1 0 -2.174759 -1.255597 0.000000 11 1 0 2.174759 -1.255598 0.000000 12 1 0 0.000000 -2.511195 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.074029 0.000000 3 C 3.948361 2.874331 0.000000 4 C 2.182325 1.437166 2.489244 0.000000 5 C 2.182325 1.437166 2.489244 2.489244 0.000000 6 C 3.461293 2.489244 1.437166 2.874331 1.437166 7 C 3.461293 2.489244 1.437166 1.437166 2.874331 8 H 2.511195 2.182325 3.461293 1.074029 3.461293 9 H 2.511195 2.182325 3.461293 3.461293 1.074029 10 H 4.349518 3.461293 2.182325 3.948361 2.182325 11 H 4.349518 3.461293 2.182325 2.182325 3.948361 12 H 5.022390 3.948361 1.074029 3.461293 3.461293 6 7 8 9 10 6 C 0.000000 7 C 2.489244 0.000000 8 H 3.948361 2.182325 0.000000 9 H 2.182325 3.948361 4.349518 0.000000 10 H 1.074029 3.461293 5.022390 2.511195 0.000000 11 H 3.461293 1.074029 2.511195 5.022390 4.349518 12 H 2.182325 2.182325 4.349518 4.349518 2.511195 11 12 11 H 0.000000 12 H 2.511195 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 Rotational constants (GHZ): 5.4096148 5.4096143 2.7048073 Leave Link 202 at Wed Apr 1 11:32:32 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 198.6739472779 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 1 11:32:33 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 6.783D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Wed Apr 1 11:32:34 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 1 11:32:36 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= -231.106319089035 Leave Link 401 at Wed Apr 1 11:32:37 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 Wed Apr 1 11:32:41 2009, MaxMem= 157286400 cpu: 1.7 (Enter /apps/gaussian/g03_e01/g03/l510.exe) Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-08 Memory needed for Incore Integrals: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 2ND ORD PT ENERGY CV 0.000000 CU -0.001552 UV -0.000417 TOTAL -230.600412 ITN= 1 MaxIt= 64 E= -230.5984438307 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.6004761446 DE=-2.03D-03 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.6006482282 DE=-1.72D-04 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.6006691430 DE=-2.09D-05 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.6006954685 DE=-2.63D-05 Acc= 1.00D-08 Lan= 0 ITN= 6 MaxIt= 64 E= -230.6007190541 DE=-2.36D-05 Acc= 1.00D-08 Lan= 0 ITN= 7 MaxIt= 64 E= -230.6007196786 DE=-6.24D-07 Acc= 1.00D-08 Lan= 0 ITN= 8 MaxIt= 64 E= -230.6007197423 DE=-6.37D-08 Acc= 1.00D-08 Lan= 0 ITN= 9 MaxIt= 64 E= -230.6007197442 DE=-1.98D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7639383633 ( 135) 0.9270621 ( 113) 0.1864572 ( 110)-0.1631514 ( 101)-0.1631514 ( 116)-0.1220670 ( 103)-0.1220670 ( 107) 0.0638162 ( 3)-0.0425997 ( 29)-0.0425997 ( 98)-0.0425635 ( 69) 0.0392600 ( 175)-0.0362555 ( 162)-0.0362555 ( 158)-0.0335828 ( 40)-0.0335828 ( 70) 0.0326707 ( 78) 0.0326707 ( 105) 0.0292317 ( 100) 0.0292317 ( 71)-0.0185671 ( 67) 0.0167019 ( 60) 0.0167019 ( 131) 0.0126586 ( 58) 0.0124056 ( 166)-0.0103357 ( 130) 0.0103357 ( 50)-0.0101292 ( 10)-0.0101292 ( 1) 0.0100868 ( 11) 0.0100868 ( 154) 0.0100625 ( 146) 0.0086530 ( 171) 0.0086530 ( 28)-0.0086015 ( 128)-0.0073084 ( 132) 0.0071735 ( 47) 0.0071624 ( 96)-0.0071152 ( 152)-0.0071152 ( 87)-0.0070231 ( 27) 0.0070231 ( 53) 0.0065483 ( 31)-0.0061515 ( 121)-0.0058571 ( 167)-0.0058571 ( 7)-0.0053466 ( 44) 0.0053466 ( 21) 0.0052053 ( 64)-0.0049820 ( 68)-0.0049820 ( ( 2) EIGENVALUE -230.6007197444 ( 93) 0.6169593 ( 149) 0.6169593 ( 36) 0.1920715 ( 163) 0.1497302 ( 39)-0.1358151 ( 102)-0.1358151 ( 165)-0.1222542 ( 115) 0.1222542 ( 74)-0.1145098 ( 147) 0.1038164 ( 62)-0.0934968 ( 15) 0.0934968 ( 6)-0.0880458 ( 8) 0.0880458 ( 160)-0.0864467 ( 139)-0.0847658 ( 172)-0.0847658 ( 170) 0.0749364 ( 168)-0.0749364 ( 66) 0.0661122 ( 143) 0.0599385 ( 123) 0.0435218 ( 52) 0.0435218 ( 55) 0.0435218 ( 119) 0.0435218 ( 142)-0.0285738 ( 17)-0.0276342 ( 65)-0.0225632 ( 16) 0.0225632 ( 77) 0.0202047 ( 138) 0.0202047 ( 41)-0.0191604 ( 114) 0.0170352 ( 57) 0.0160060 ( 122)-0.0160060 ( 13) 0.0159546 ( 5) 0.0156444 ( 32) 0.0156444 ( 159)-0.0139092 ( 111) 0.0139092 ( 51)-0.0134192 ( 117)-0.0134192 ( 129)-0.0122711 ( 59) 0.0122711 ( 56) 0.0116295 ( 126) 0.0116295 ( 22) 0.0114136 ( 84) 0.0114136 ( 30)-0.0110622 ( 108)-0.0098353 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.578824D+00 2 -0.882603D-12 0.143587D+01 3 -0.154615D-07 -0.175362D-11 0.578824D+00 4 0.131455D-12 -0.437799D-07 -0.164819D-11 0.143587D+01 5 -0.340360D-12 0.116405D-07 -0.169799D-12 0.125214D-07 0.128448D+00 6 0.177741D-07 -0.136052D-11 -0.738186D-08 -0.839660D-12 0.683813D-12 6 6 0.184217D+01 MCSCF converged. Leave Link 510 at Wed Apr 1 11:33:02 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 Wed Apr 1 11:33:03 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) TWLDRV: FMTGEN WAS CALLED 418420 TIMES. Leave Link 702 at Wed Apr 1 11:33:07 2009, MaxMem= 157286400 cpu: 2.7 (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= 113562 RysSet: KIntrp= 860901 KCalc= 0 KAssym= 616083 Leave Link 703 at Wed Apr 1 11:33:17 2009, MaxMem= 157286400 cpu: 8.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 6.01588206D-09 1.33048683D-09-5.75957778D-07 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000068 -0.000598089 0.000000018 2 6 -0.000000104 -0.001781263 -0.000000023 3 6 0.000000178 0.001781259 -0.000000054 4 6 -0.001542691 -0.000890472 0.000000036 5 6 0.001542509 -0.000890798 -0.000000011 6 6 0.001542663 0.000890503 0.000000048 7 6 -0.001542544 0.000890775 -0.000000037 8 1 -0.000517920 -0.000299133 -0.000000009 9 1 0.000518008 -0.000298958 -0.000000003 10 1 0.000517927 0.000299119 -0.000000012 11 1 -0.000517999 0.000298967 0.000000016 12 1 -0.000000094 0.000598092 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.001781263 RMS 0.000767092 Leave Link 716 at Wed Apr 1 11:33:18 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002379362 RMS 0.000817788 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 8.68D-01 RLast= 1.89D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.02137 0.02137 0.02137 0.02137 0.02137 Eigenvalues --- 0.02137 0.02137 0.02137 0.02137 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.36480 0.36545 Eigenvalues --- 0.36545 0.36545 0.36545 0.36545 0.42133 Eigenvalues --- 0.42133 0.46228 0.46228 0.46228 0.51086 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.30163337D-06. Quartic linear search produced a step of -0.06633. Iteration 1 RMS(Cart)= 0.00279943 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 2.02962 -0.00060 0.00018 -0.00170 -0.00151 2.02811 R2 2.71585 -0.00238 -0.00511 -0.00002 -0.00513 2.71072 R3 2.71585 -0.00238 -0.00511 -0.00002 -0.00513 2.71072 R4 2.71585 -0.00238 -0.00511 -0.00002 -0.00513 2.71072 R5 2.71585 -0.00238 -0.00511 -0.00002 -0.00513 2.71072 R6 2.02962 -0.00060 0.00018 -0.00170 -0.00151 2.02811 R7 2.71585 -0.00238 -0.00511 -0.00002 -0.00513 2.71072 R8 2.02962 -0.00060 0.00018 -0.00170 -0.00151 2.02811 R9 2.71585 -0.00238 -0.00511 -0.00002 -0.00513 2.71072 R10 2.02962 -0.00060 0.00018 -0.00170 -0.00151 2.02811 R11 2.02962 -0.00060 0.00018 -0.00170 -0.00151 2.02811 R12 2.02962 -0.00060 0.00018 -0.00170 -0.00151 2.02811 A1 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 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 2.09439 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 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 A9 2.09440 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 2.09439 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 2.09440 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 2.09439 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 0.002379 0.000450 NO RMS Force 0.000818 0.000300 NO Maximum Displacement 0.006647 0.001800 NO RMS Displacement 0.002799 0.001200 NO Predicted change in Energy=-3.551513D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 1 11:33:20 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 0.000000 2.507678 0.000000 2 6 0 0.000000 1.434449 0.000000 3 6 0 0.000000 -1.434449 0.000000 4 6 0 1.242269 0.717225 0.000000 5 6 0 -1.242269 0.717224 0.000000 6 6 0 -1.242269 -0.717225 0.000000 7 6 0 1.242269 -0.717224 0.000000 8 1 0 2.171713 1.253839 0.000000 9 1 0 -2.171713 1.253839 0.000000 10 1 0 -2.171713 -1.253839 0.000000 11 1 0 2.171713 -1.253839 0.000000 12 1 0 0.000000 -2.507678 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.073229 0.000000 3 C 3.942127 2.868898 0.000000 4 C 2.179210 1.434449 2.484539 0.000000 5 C 2.179210 1.434449 2.484539 2.484539 0.000000 6 C 3.455898 2.484539 1.434449 2.868898 1.434449 7 C 3.455898 2.484539 1.434449 1.434449 2.868898 8 H 2.507678 2.179210 3.455898 1.073229 3.455898 9 H 2.507678 2.179210 3.455898 3.455898 1.073229 10 H 4.343426 3.455898 2.179210 3.942127 2.179210 11 H 4.343426 3.455898 2.179210 2.179210 3.942127 12 H 5.015356 3.942127 1.073229 3.455898 3.455898 6 7 8 9 10 6 C 0.000000 7 C 2.484539 0.000000 8 H 3.942127 2.179210 0.000000 9 H 2.179210 3.942127 4.343426 0.000000 10 H 1.073229 3.455898 5.015356 2.507678 0.000000 11 H 3.455898 1.073229 2.507678 5.015356 4.343426 12 H 2.179210 2.179210 4.343426 4.343426 2.507678 11 12 11 H 0.000000 12 H 2.507678 0.000000 Symmetry turned off by external request. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 Rotational constants (GHZ): 5.4290366 5.4290363 2.7145182 Leave Link 202 at Wed Apr 1 11:33:21 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 199.0154311403 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 1 11:33:23 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 6.659D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Wed Apr 1 11:33:24 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 1 11:33:25 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. Leave Link 401 at Wed Apr 1 11:33:27 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 11:33:29 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-08 Memory needed for Incore Integrals: 17425119 Integrals KEPT IN MEMORY IBUJAK length= 231132 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 2ND ORD PT ENERGY CV 0.000000 CU -0.000007 UV -0.000002 TOTAL -230.600758 ITN= 1 MaxIt= 64 E= -230.6007493985 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.6007582439 DE=-8.85D-06 Acc= 1.00D-08 Lan= 0 ITN= 3 MaxIt= 64 E= -230.6007588272 DE=-5.83D-07 Acc= 1.00D-08 Lan= 0 ITN= 4 MaxIt= 64 E= -230.6007588877 DE=-6.05D-08 Acc= 1.00D-08 Lan= 0 ITN= 5 MaxIt= 64 E= -230.6007588953 DE=-7.66D-09 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7650223518 ( 135) 0.9277850 ( 113) 0.1854823 ( 110)-0.1623947 ( 101)-0.1623947 ( 116)-0.1213958 ( 103)-0.1213958 ( 107) 0.0639677 ( 29)-0.0424628 ( 3)-0.0424628 ( 98)-0.0422831 ( 69) 0.0389872 ( 162)-0.0361241 ( 175)-0.0361241 ( 40)-0.0337461 ( 158)-0.0337461 ( 70) 0.0323533 ( 78) 0.0323533 ( 100) 0.0290628 ( 105) 0.0290628 ( 71)-0.0183479 ( 67) 0.0165193 ( 60) 0.0165193 ( 131) 0.0125721 ( 58) 0.0123238 ( 166)-0.0102651 ( 130) 0.0102651 ( 50)-0.0100623 ( 10)-0.0100623 ( 11) 0.0100120 ( 1) 0.0100120 ( 154) 0.0099937 ( 146) 0.0085850 ( 171) 0.0085850 ( 28)-0.0085448 ( 128)-0.0072585 ( 47) 0.0071151 ( 132) 0.0071065 ( 96)-0.0070666 ( 152)-0.0070666 ( 27) 0.0069768 ( 87)-0.0069768 ( 53) 0.0064812 ( 31)-0.0060646 ( 121)-0.0058024 ( 167)-0.0058024 ( 7)-0.0052918 ( 44) 0.0052918 ( 21) 0.0051519 ( 24) 0.0049333 ( 153)-0.0049273 ( ( 2) EIGENVALUE -230.6007588964 ( 93) 0.6175914 ( 149) 0.6175914 ( 36) 0.1915985 ( 163) 0.1492745 ( 102)-0.1354806 ( 39)-0.1354806 ( 165)-0.1218821 ( 115) 0.1218821 ( 74)-0.1142278 ( 147) 0.1035005 ( 15) 0.0932666 ( 62)-0.0932666 ( 6)-0.0875980 ( 8) 0.0875980 ( 160)-0.0861837 ( 172)-0.0845078 ( 139)-0.0845078 ( 170) 0.0744957 ( 168)-0.0744957 ( 66) 0.0659494 ( 143) 0.0597561 ( 123) 0.0431927 ( 52) 0.0431927 ( 55) 0.0431927 ( 119) 0.0431927 ( 142)-0.0283349 ( 17)-0.0274197 ( 65)-0.0223881 ( 16) 0.0223881 ( 77) 0.0200358 ( 138) 0.0200358 ( 41)-0.0190116 ( 114) 0.0168928 ( 122)-0.0160434 ( 57) 0.0160434 ( 13) 0.0158308 ( 32) 0.0155229 ( 5) 0.0155229 ( 111) 0.0137929 ( 159)-0.0137929 ( 51)-0.0134029 ( 117)-0.0134029 ( 59) 0.0123083 ( 129)-0.0123083 ( 126) 0.0117449 ( 56) 0.0117449 ( 84) 0.0112654 ( 22) 0.0112654 ( 30)-0.0109764 ( 108)-0.0097531 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.578276D+00 2 -0.358246D-11 0.143639D+01 3 -0.597562D-07 -0.121981D-10 0.578276D+00 4 -0.336908D-11 -0.534516D-07 0.244867D-11 0.143639D+01 5 0.182882D-11 0.234944D-09 0.583162D-11 0.263224D-09 0.127395D+00 6 0.311309D-10 -0.538188D-11 -0.243684D-10 -0.400054D-11 0.439416D-12 6 6 0.184328D+01 MCSCF converged. Leave Link 510 at Wed Apr 1 11:33:43 2009, MaxMem= 157286400 cpu: 12.5 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Apr 1 11:33:45 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) TWLDRV: FMTGEN WAS CALLED 419808 TIMES. Leave Link 702 at Wed Apr 1 11:33:50 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= 861849 KCalc= 0 KAssym= 615135 Leave Link 703 at Wed Apr 1 11:33:59 2009, MaxMem= 157286400 cpu: 8.1 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole = 1.65258601D-09 1.46378909D-10-2.41691111D-07 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000074 0.000056006 0.000000009 2 6 0.000000126 -0.000053831 -0.000000012 3 6 -0.000000104 0.000053830 -0.000000027 4 6 -0.000046558 -0.000026993 0.000000020 5 6 0.000046659 -0.000026812 -0.000000001 6 6 0.000046549 0.000027000 0.000000025 7 6 -0.000046669 0.000026807 -0.000000014 8 1 0.000048474 0.000028057 -0.000000008 9 1 -0.000048523 0.000027953 -0.000000003 10 1 -0.000048471 -0.000028062 -0.000000010 11 1 0.000048526 -0.000027949 0.000000006 12 1 0.000000065 -0.000056006 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056006 RMS 0.000031710 Leave Link 716 at Wed Apr 1 11:34:01 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000056008 RMS 0.000018682 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= 1.10D+00 RLast= 1.31D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.02137 0.02137 0.02137 0.02137 0.02137 Eigenvalues --- 0.02137 0.02137 0.02137 0.02137 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.36545 0.36545 Eigenvalues --- 0.36545 0.36545 0.36545 0.37062 0.42120 Eigenvalues --- 0.42120 0.46219 0.46228 0.46228 0.46228 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=-4.61415294D-08. Quartic linear search produced a step of -0.00722. Iteration 1 RMS(Cart)= 0.00004955 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 2.02811 0.00006 0.00001 0.00014 0.00015 2.02826 R2 2.71072 0.00000 0.00004 -0.00004 0.00000 2.71071 R3 2.71072 0.00000 0.00004 -0.00004 0.00000 2.71071 R4 2.71072 0.00000 0.00004 -0.00004 0.00000 2.71071 R5 2.71072 0.00000 0.00004 -0.00004 0.00000 2.71071 R6 2.02811 0.00006 0.00001 0.00014 0.00015 2.02826 R7 2.71072 0.00000 0.00004 -0.00004 0.00000 2.71071 R8 2.02811 0.00006 0.00001 0.00014 0.00015 2.02826 R9 2.71072 0.00000 0.00004 -0.00004 0.00000 2.71071 R10 2.02811 0.00006 0.00001 0.00014 0.00015 2.02826 R11 2.02811 0.00006 0.00001 0.00014 0.00015 2.02826 R12 2.02811 0.00006 0.00001 0.00014 0.00015 2.02826 A1 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 2.09439 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 2.09439 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 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A16 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A17 2.09439 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 0.000056 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000149 0.001800 YES RMS Displacement 0.000050 0.001200 YES Predicted change in Energy=-2.516192D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0732 -DE/DX = 0.0001 ! ! R2 R(2,4) 1.4344 -DE/DX = 0.0 ! ! R3 R(2,5) 1.4344 -DE/DX = 0.0 ! ! R4 R(3,6) 1.4344 -DE/DX = 0.0 ! ! R5 R(3,7) 1.4344 -DE/DX = 0.0 ! ! R6 R(3,12) 1.0732 -DE/DX = 0.0001 ! ! R7 R(4,7) 1.4344 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0732 -DE/DX = 0.0001 ! ! R9 R(5,6) 1.4344 -DE/DX = 0.0 ! ! R10 R(5,9) 1.0732 -DE/DX = 0.0001 ! ! R11 R(6,10) 1.0732 -DE/DX = 0.0001 ! ! R12 R(7,11) 1.0732 -DE/DX = 0.0001 ! ! 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) 0.0001 -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) 179.9999 -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 4 0.036 Angstoms. Leave Link 103 at Wed Apr 1 11:34:03 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 0.000000 2.507678 0.000000 2 6 0 0.000000 1.434449 0.000000 3 6 0 0.000000 -1.434449 0.000000 4 6 0 1.242269 0.717225 0.000000 5 6 0 -1.242269 0.717224 0.000000 6 6 0 -1.242269 -0.717225 0.000000 7 6 0 1.242269 -0.717224 0.000000 8 1 0 2.171713 1.253839 0.000000 9 1 0 -2.171713 1.253839 0.000000 10 1 0 -2.171713 -1.253839 0.000000 11 1 0 2.171713 -1.253839 0.000000 12 1 0 0.000000 -2.507678 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.073229 0.000000 3 C 3.942127 2.868898 0.000000 4 C 2.179210 1.434449 2.484539 0.000000 5 C 2.179210 1.434449 2.484539 2.484539 0.000000 6 C 3.455898 2.484539 1.434449 2.868898 1.434449 7 C 3.455898 2.484539 1.434449 1.434449 2.868898 8 H 2.507678 2.179210 3.455898 1.073229 3.455898 9 H 2.507678 2.179210 3.455898 3.455898 1.073229 10 H 4.343426 3.455898 2.179210 3.942127 2.179210 11 H 4.343426 3.455898 2.179210 2.179210 3.942127 12 H 5.015356 3.942127 1.073229 3.455898 3.455898 6 7 8 9 10 6 C 0.000000 7 C 2.484539 0.000000 8 H 3.942127 2.179210 0.000000 9 H 2.179210 3.942127 4.343426 0.000000 10 H 1.073229 3.455898 5.015356 2.507678 0.000000 11 H 3.455898 1.073229 2.507678 5.015356 4.343426 12 H 2.179210 2.179210 4.343426 4.343426 2.507678 11 12 11 H 0.000000 12 H 2.507678 0.000000 Symmetry turned off by external request. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 Rotational constants (GHZ): 5.4290366 5.4290363 2.7145182 Leave Link 202 at Wed Apr 1 11:34:04 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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0.18752 10 3PY 0.34579 11 3PZ 0.44421 12 4XX 0.02139 13 4YY 0.03444 14 4ZZ -0.01784 15 4XY 0.01319 16 4XZ 0.00664 17 4YZ 0.00206 18 3 C 1S 1.99651 19 2S 0.66281 20 2PX 0.71894 21 2PY 0.72028 22 2PZ 0.54708 23 3S 0.51509 24 3PX 0.18752 25 3PY 0.34579 26 3PZ 0.44421 27 4XX 0.02139 28 4YY 0.03444 29 4ZZ -0.01784 30 4XY 0.01319 31 4XZ 0.00664 32 4YZ 0.00206 33 4 C 1S 1.99651 34 2S 0.66281 35 2PX 0.71994 36 2PY 0.71927 37 2PZ 0.54708 38 3S 0.51509 39 3PX 0.30622 40 3PY 0.22708 41 3PZ 0.44421 42 4XX 0.02980 43 4YY 0.02328 44 4ZZ -0.01784 45 4XY 0.01595 46 4XZ 0.00321 47 4YZ 0.00550 48 5 C 1S 1.99651 49 2S 0.66281 50 2PX 0.71994 51 2PY 0.71927 52 2PZ 0.54708 53 3S 0.51509 54 3PX 0.30622 55 3PY 0.22708 56 3PZ 0.44421 57 4XX 0.02980 58 4YY 0.02328 59 4ZZ -0.01784 60 4XY 0.01595 61 4XZ 0.00321 62 4YZ 0.00550 63 6 C 1S 1.99651 64 2S 0.66281 65 2PX 0.71994 66 2PY 0.71927 67 2PZ 0.54708 68 3S 0.51509 69 3PX 0.30622 70 3PY 0.22708 71 3PZ 0.44421 72 4XX 0.02980 73 4YY 0.02328 74 4ZZ -0.01784 75 4XY 0.01595 76 4XZ 0.00321 77 4YZ 0.00550 78 7 C 1S 1.99651 79 2S 0.66281 80 2PX 0.71994 81 2PY 0.71927 82 2PZ 0.54708 83 3S 0.51509 84 3PX 0.30622 85 3PY 0.22708 86 3PZ 0.44421 87 4XX 0.02980 88 4YY 0.02328 89 4ZZ -0.01784 90 4XY 0.01595 91 4XZ 0.00321 92 4YZ 0.00550 93 8 H 1S 0.52756 94 2S 0.27433 95 9 H 1S 0.52756 96 2S 0.27433 97 10 H 1S 0.52756 98 2S 0.27433 99 11 H 1S 0.52756 100 2S 0.27433 101 12 H 1S 0.52756 102 2S 0.27433 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.472877 0.387385 0.000064 -0.030296 -0.030296 0.002321 2 C 0.387385 5.112459 -0.006603 0.434197 0.434197 -0.053819 3 C 0.000064 -0.006603 5.112459 -0.053819 -0.053819 0.434197 4 C -0.030296 0.434197 -0.053819 5.112459 -0.053819 -0.006603 5 C -0.030296 0.434197 -0.053819 -0.053819 5.112459 0.434197 6 C 0.002321 -0.053819 0.434197 -0.006603 0.434197 5.112459 7 C 0.002321 -0.053819 0.434197 0.434197 -0.006603 -0.053819 8 H -0.001163 -0.030296 0.002321 0.387385 0.002321 0.000064 9 H -0.001163 -0.030296 0.002321 0.002321 0.387385 -0.030296 10 H -0.000086 0.002321 -0.030296 0.000064 -0.030296 0.387385 11 H -0.000086 0.002321 -0.030296 -0.030296 0.000064 0.002321 12 H 0.000007 0.000064 0.387385 0.002321 0.002321 -0.030296 7 8 9 10 11 12 1 H 0.002321 -0.001163 -0.001163 -0.000086 -0.000086 0.000007 2 C -0.053819 -0.030296 -0.030296 0.002321 0.002321 0.000064 3 C 0.434197 0.002321 0.002321 -0.030296 -0.030296 0.387385 4 C 0.434197 0.387385 0.002321 0.000064 -0.030296 0.002321 5 C -0.006603 0.002321 0.387385 -0.030296 0.000064 0.002321 6 C -0.053819 0.000064 -0.030296 0.387385 0.002321 -0.030296 7 C 5.112459 -0.030296 0.000064 0.002321 0.387385 -0.030296 8 H -0.030296 0.472877 -0.000086 0.000007 -0.001163 -0.000086 9 H 0.000064 -0.000086 0.472877 -0.001163 0.000007 -0.000086 10 H 0.002321 0.000007 -0.001163 0.472877 -0.000086 -0.001163 11 H 0.387385 -0.001163 0.000007 -0.000086 0.472877 -0.001163 12 H -0.030296 -0.000086 -0.000086 -0.001163 -0.001163 0.472877 Mulliken atomic charges: 1 1 H 0.198113 2 C -0.198113 3 C -0.198113 4 C -0.198113 5 C -0.198113 6 C -0.198113 7 C -0.198113 8 H 0.198113 9 H 0.198113 10 H 0.198113 11 H 0.198113 12 H 0.198113 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): = 476.3348 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= -32.1232 YY= -32.1232 ZZ= -39.4136 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4301 YY= 2.4301 ZZ= -4.8603 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= -280.0864 YYYY= -280.0864 ZZZZ= -41.7378 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -93.3621 XXZZ= -64.2860 YYZZ= -64.2860 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.990154311403D+02 E-N=-1.870169008437D+03 KE= 4.608661202744D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O 0.00000 15.98976 2 O 0.00000 16.00919 3 O 0.00000 15.99615 4 O 0.00000 16.01823 5 O 0.00000 16.00919 6 O 0.00000 15.99615 7 O 0.00000 1.41050 8 O 0.00000 1.51377 9 O 0.00000 1.51377 10 O 0.00000 1.39792 11 O 0.00000 1.39792 12 O 0.00000 0.92230 13 O 0.00000 1.26478 14 O 0.00000 1.39571 15 O 0.00000 1.17376 16 O 0.00000 1.17376 17 O 0.00000 1.36254 18 O 0.00000 1.36254 19 O 0.00000 1.40872 20 O 0.00000 1.07734 21 O 0.00000 1.40872 22 V 0.00000 1.07734 23 V 0.00000 1.94175 24 V 0.00000 0.89277 25 V 0.00000 0.80750 26 V 0.00000 0.82223 27 V 0.00000 0.82223 28 V 0.00000 1.05626 29 V 0.00000 1.05626 30 V 0.00000 1.31396 31 V 0.00000 1.63052 32 V 0.00000 1.86723 33 V 0.00000 2.83695 34 V 0.00000 1.49915 35 V 0.00000 2.47576 36 V 0.00000 1.60937 37 V 0.00000 2.88173 38 V 0.00000 2.88173 39 V 0.00000 2.43696 40 V 0.00000 1.46505 41 V 0.00000 2.95106 42 V 0.00000 2.05270 43 V 0.00000 1.86723 44 V 0.00000 3.13899 45 V 0.00000 2.12468 46 V 0.00000 2.06736 47 V 0.00000 1.31396 48 V 0.00000 2.74663 49 V 0.00000 2.08930 50 V 0.00000 2.67694 51 V 0.00000 2.55507 52 V 0.00000 2.53810 53 V 0.00000 2.08930 54 V 0.00000 2.32459 55 V 0.00000 3.00786 56 V 0.00000 2.55507 57 V 0.00000 2.12468 58 V 0.00000 2.53810 59 V 0.00000 2.67694 60 V 0.00000 1.35097 61 V 0.00000 1.89952 62 V 0.00000 2.06736 63 V 0.00000 2.32459 64 V 0.00000 2.47576 65 V 0.00000 0.94206 66 V 0.00000 1.35097 67 V 0.00000 2.92442 68 V 0.00000 10.11814 69 V 0.00000 3.45924 70 V 0.00000 3.56676 71 V 0.00000 3.51981 72 V 0.00000 3.30151 73 V 0.00000 5.06402 74 V 0.00000 3.46930 75 V 0.00000 10.12270 76 V 0.00000 10.14960 77 V 0.00000 2.63508 78 V 0.00000 2.67728 79 V 0.00000 10.40131 80 V 0.00000 4.01406 81 V 0.00000 4.36641 82 V 0.00000 4.47189 83 V 0.00000 3.45924 84 V 0.00000 3.56676 85 V 0.00000 3.50540 86 V 0.00000 4.01406 87 V 0.00000 10.14960 88 V 0.00000 4.14598 89 V 0.00000 3.51981 90 V 0.00000 2.53733 91 V 0.00000 10.11814 92 V 0.00000 4.82609 93 V 0.00000 4.36641 94 V 0.00000 4.47189 95 V 0.00000 3.50540 96 V 0.00000 3.24197 97 V 0.00000 2.63508 98 V 0.00000 2.38206 99 V 0.00000 3.84052 100 V 0.00000 3.13204 101 V 0.00000 2.67728 102 V 0.00000 3.30151 Total kinetic energy from orbitals= 2.316053954204D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Apr 1 11:34:06 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\01-Apr-2009\0\\#p CAS(6,6,nroot=2)/6-31G(d) Guess=read geom=check Pop=Full Nosymm opt\\ S1 Benzene optimization\\0,1\H,0.0000002232,2.5076779556,-0.0000004779 \C,-0.0000002399,1.4344491085,0.0000000027\C,0.000000228,-1.4344491092 ,0.0000001911\C,1.2422692086,0.7172247143,0.0000000101\C,-1.2422694694 ,0.7172243643,0.0000000563\C,-1.2422692079,-0.7172247151,-0.0000000515 \C,1.2422694716,-0.7172243658,0.0000002676\H,2.1717128199,1.2538388494 ,0.0000002163\H,-2.1717128036,1.2538390005,0.0000001307\H,-2.171712847 8,-1.2538388009,0.0000002179\H,2.1717127801,-1.2538390453,-0.000000015 \H,-0.0000001627,-2.5076779561,-0.0000005482\\Version=EM64L-G03RevE.01 \HF=-230.6007589\RMSD=0.000e+00\RMSF=3.171e-05\Thermal=0.\Dipole=0.,0. ,-0.0000002\PG=C01 [X(C6H6)]\\@ MAN IS A SINGULAR CREATURE. HE HAS A SET OF GIFTS WHICH MAKE HIM UNIQUE AMONG THE ANIMALS: SO THAT, UNLIKE THEM, HE IS NOT A FIGURE IN THE LANDSCAPE -- HE IS A SHAPER OF THE LANDSCAPE. -- JACOB BRONOWSKI Job cpu time: 0 days 0 hours 2 minutes 15.1 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 03 at Wed Apr 1 11:34:08 2009.