Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Initial command: /apps/gaussian/g03_e01/g03/l1.exe /tmp/pbs.2447031.cx1/Gau-28452.inp -scrdir=/tmp/pbs.2447031.cx1/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 28453. 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_s0s1_conical_sto3g2 %mem=1200mb ---------------------------------------------------------------------- #p CAS(6,6,nroot=2,nocpmcscf)/STO-3G Guess=read Opt=Conical Pop=Full N osymm scfcon=6 ---------------------------------------------------------------------- 1/9=11,11=1,18=20,19=9,38=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=2,6=6,17=31000000,28=2,38=6/10; 8/6=4,10=90,11=11/1; 11/31=1,42=1,45=1/1; 10/6=1,10=600006,28=2,31=1/3; 6/7=3,28=1/1; 7/30=1/16; 1/9=11,11=1,18=20,19=9/3(2); 2/9=110,15=1/2; 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=2,6=6,17=31000000,23=1,28=2,38=5/10; 8/6=4,10=90,11=11/1; 11/31=1,42=1,45=1/1; 10/6=1,10=600006,28=2,31=1/3; 7/30=1/16; 1/9=11,11=1,18=20,19=9/3(-8); 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 13:08:41 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l101.exe) ---------------------------------- S0/S1 Benzene Conical Intersection ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 1 0. 2.47185 -0.6 6 0. 1.39637 -0.4 6 0. -1.39637 0. 6 1.20929 0.69818 0.2 6 -1.20929 0.69818 -0.2 6 -1.20929 -0.69818 0. 6 1.20929 -0.69818 0. 1 2.14069 1.23593 0. 1 -2.14069 1.23593 0. 1 -2.14069 -1.23593 0. 1 2.14069 -1.23593 0. 1 0. -2.47185 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 13:08:43 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0939 estimate D2E/DX2 ! ! R2 R(2,4) 1.5198 estimate D2E/DX2 ! ! R3 R(2,5) 1.4106 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) 1.4106 estimate D2E/DX2 ! ! R8 R(4,8) 1.0939 estimate D2E/DX2 ! ! R9 R(5,6) 1.4106 estimate D2E/DX2 ! ! R10 R(5,9) 1.0939 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) 121.5889 estimate D2E/DX2 ! ! A2 A(1,2,5) 120.8324 estimate D2E/DX2 ! ! A3 A(4,2,5) 113.5015 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) 113.5015 estimate D2E/DX2 ! ! A8 A(2,4,8) 112.3006 estimate D2E/DX2 ! ! A9 A(7,4,8) 117.4314 estimate D2E/DX2 ! ! A10 A(2,5,6) 120.6672 estimate D2E/DX2 ! ! A11 A(2,5,9) 120.8324 estimate D2E/DX2 ! ! A12 A(6,5,9) 117.4313 estimate D2E/DX2 ! ! A13 A(3,6,5) 119.6664 estimate D2E/DX2 ! ! A14 A(3,6,10) 120.0 estimate D2E/DX2 ! ! A15 A(5,6,10) 119.6664 estimate D2E/DX2 ! ! A16 A(3,7,4) 119.6664 estimate D2E/DX2 ! ! A17 A(3,7,11) 120.0 estimate D2E/DX2 ! ! A18 A(4,7,11) 119.6664 estimate D2E/DX2 ! ! D1 D(1,2,4,7) -160.9542 estimate D2E/DX2 ! ! D2 D(1,2,4,8) -24.791 estimate D2E/DX2 ! ! D3 D(5,2,4,7) 41.6017 estimate D2E/DX2 ! ! D4 D(5,2,4,8) 177.7649 estimate D2E/DX2 ! ! D5 D(1,2,5,6) 177.2331 estimate D2E/DX2 ! ! D6 D(1,2,5,9) -14.8933 estimate D2E/DX2 ! ! D7 D(4,2,5,6) -25.1333 estimate D2E/DX2 ! ! D8 D(4,2,5,9) 142.7404 estimate D2E/DX2 ! ! D9 D(7,3,6,5) 9.3909 estimate D2E/DX2 ! ! D10 D(7,3,6,10) -179.9998 estimate D2E/DX2 ! ! D11 D(12,3,6,5) -170.609 estimate D2E/DX2 ! ! D12 D(12,3,6,10) 0.0003 estimate D2E/DX2 ! ! D13 D(6,3,7,4) 9.3909 estimate D2E/DX2 ! ! D14 D(6,3,7,11) -179.9998 estimate D2E/DX2 ! ! D15 D(12,3,7,4) -170.6092 estimate D2E/DX2 ! ! D16 D(12,3,7,11) 0.0001 estimate D2E/DX2 ! ! D17 D(2,4,7,3) -34.4925 estimate D2E/DX2 ! ! D18 D(2,4,7,11) 154.8666 estimate D2E/DX2 ! ! D19 D(8,4,7,3) -168.2743 estimate D2E/DX2 ! ! D20 D(8,4,7,11) 21.0849 estimate D2E/DX2 ! ! D21 D(2,5,6,3) 0.0 estimate D2E/DX2 ! ! D22 D(2,5,6,10) -170.6408 estimate D2E/DX2 ! ! D23 D(9,5,6,3) -168.274 estimate D2E/DX2 ! ! D24 D(9,5,6,10) 21.0851 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 13:08:44 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 2.471853 -0.600001 2 6 0 0.000000 1.396368 -0.400001 3 6 0 0.000000 -1.396368 0.000000 4 6 0 1.209290 0.698184 0.200000 5 6 0 -1.209290 0.698184 -0.200001 6 6 0 -1.209290 -0.698184 -0.000001 7 6 0 1.209290 -0.698184 0.000001 8 1 0 2.140687 1.235927 0.000002 9 1 0 -2.140687 1.235926 0.000001 10 1 0 -2.140687 -1.235927 0.000002 11 1 0 2.140687 -1.235926 -0.000001 12 1 0 0.000000 -2.471853 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.093923 0.000000 3 C 3.914478 2.821236 0.000000 4 C 2.290914 1.519817 2.426835 0.000000 5 C 2.183640 1.410618 2.426836 2.451434 0.000000 6 C 3.445507 2.451434 1.396368 2.799888 1.410618 7 C 3.445507 2.451435 1.396368 1.410618 2.799888 8 H 2.543631 2.183640 3.392863 1.093923 3.398752 9 H 2.543631 2.183640 3.392862 3.398752 1.093923 10 H 4.323214 3.416361 2.146691 3.873387 2.155989 11 H 4.323212 3.416360 2.146691 2.155988 3.873387 12 H 4.979983 3.888847 1.075485 3.398752 3.398752 6 7 8 9 10 6 C 0.000000 7 C 2.418580 0.000000 8 H 3.868221 2.146692 0.000000 9 H 2.146691 3.868220 4.281374 0.000000 10 H 1.075485 3.392862 4.943706 2.471853 0.000000 11 H 3.392862 1.075484 2.471853 4.943705 4.281374 12 H 2.146691 2.146691 4.281375 4.281374 2.471852 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): 5.5919399 5.5210642 2.8313166 Leave Link 202 at Wed Apr 1 13:08:45 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 201.1394202221 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 13:08:46 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 1.804D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Wed Apr 1 13:08:48 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 1 13:08:49 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_s0s1_conical_sto3g2.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed Apr 1 13:08:50 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 13:08:53 2009, MaxMem= 157286400 cpu: 1.5 (Enter /apps/gaussian/g03_e01/g03/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. 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-06 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 State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.014577 CU -0.003208 UV -0.020275 TOTAL -227.754846 ITN= 1 MaxIt= 64 E= -227.7167859815 DE=-2.28D+02 Acc= 1.00D-06 Lan= 0 ITN= 2 MaxIt= 64 E= -227.7415920911 DE=-2.48D-02 Acc= 1.00D-06 Lan= 0 ITN= 3 MaxIt= 64 E= -227.7583173800 DE=-1.67D-02 Acc= 1.00D-06 Lan= 0 ITN= 4 MaxIt= 64 E= -227.7727517510 DE=-1.44D-02 Acc= 1.00D-06 Lan= 0 ITN= 5 MaxIt= 64 E= -227.7778263263 DE=-5.07D-03 Acc= 1.00D-06 Lan= 0 ITN= 6 MaxIt= 64 E= -227.7829530084 DE=-5.13D-03 Acc= 1.00D-06 Lan= 0 ITN= 7 MaxIt= 64 E= -227.7848232375 DE=-1.87D-03 Acc= 1.00D-06 Lan= 0 ITN= 8 MaxIt= 64 E= -227.7859775387 DE=-1.15D-03 Acc= 1.00D-06 Lan= 0 ITN= 9 MaxIt= 64 E= -227.7863469844 DE=-3.69D-04 Acc= 1.00D-06 Lan= 0 ITN= 10 MaxIt= 64 E= -227.7864823513 DE=-1.35D-04 Acc= 1.00D-06 Lan= 0 ITN= 11 MaxIt= 64 E= -227.7865167054 DE=-3.44D-05 Acc= 1.00D-06 Lan= 0 ITN= 12 MaxIt= 64 E= -227.7865252062 DE=-8.50D-06 Acc= 1.00D-06 Lan= 0 ITN= 13 MaxIt= 64 E= -227.7865283714 DE=-3.17D-06 Acc= 1.00D-06 Lan= 0 ITN= 14 MaxIt= 64 E= -227.7865296180 DE=-1.25D-06 Acc= 1.00D-06 Lan= 0 ITN= 15 MaxIt= 64 E= -227.7865300800 DE=-4.62D-07 Acc= 1.00D-06 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.9483335139 ( 135) 0.8894509 ( 40)-0.1627573 ( 107) 0.1609095 ( 158)-0.1424019 ( 75) 0.1246287 ( 141) 0.1241710 ( 76) 0.1207047 ( 140)-0.1180033 ( 73) 0.1175576 ( 137) 0.0973805 ( 110)-0.0810971 ( 103)-0.0782852 ( 116)-0.0757973 ( 101)-0.0643944 ( 98)-0.0621061 ( 69) 0.0533209 ( 29)-0.0434800 ( 3)-0.0396190 ( 43) 0.0392431 ( 162)-0.0387029 ( 175)-0.0381243 ( 109)-0.0376212 ( 134)-0.0285390 ( 93) 0.0272699 ( 35) 0.0266189 ( 70) 0.0263321 ( 72)-0.0259252 ( 161) 0.0243499 ( 78) 0.0228419 ( 124) 0.0215959 ( 14) 0.0202167 ( 100) 0.0194450 ( 136)-0.0191287 ( 120) 0.0190610 ( 63)-0.0188815 ( 133) 0.0188380 ( 131) 0.0188045 ( 74)-0.0171063 ( 34)-0.0167336 ( 87)-0.0165931 ( 160) 0.0164208 ( 104)-0.0162451 ( 42) 0.0157627 ( 37)-0.0154710 ( 27) 0.0152571 ( 105) 0.0148884 ( 99)-0.0146146 ( 130) 0.0144589 ( 163) 0.0144355 ( 28)-0.0142797 ( ( 2) EIGENVALUE -227.7865302384 ( 124) 0.5201656 ( 120) 0.4599550 ( 93) 0.3225369 ( 149) 0.3027597 ( 36) 0.1983731 ( 147) 0.1832298 ( 76)-0.1473362 ( 39)-0.1452649 ( 172)-0.1406902 ( 139)-0.1386291 ( 102)-0.1370861 ( 143) 0.1029666 ( 73) 0.0944985 ( 2)-0.0755393 ( 141) 0.0754429 ( 156)-0.0746808 ( 19)-0.0742668 ( 74)-0.0726138 ( 137)-0.0688925 ( 174)-0.0665905 ( 113) 0.0658615 ( 62)-0.0653095 ( 110) 0.0643672 ( 82)-0.0604158 ( 15) 0.0600064 ( 107)-0.0560188 ( 92)-0.0552386 ( 140) 0.0534158 ( 103) 0.0519614 ( 6)-0.0499449 ( 116)-0.0484115 ( 170) 0.0482130 ( 158)-0.0465990 ( 8) 0.0454850 ( 168)-0.0414878 ( 173) 0.0408237 ( 151) 0.0404683 ( 142)-0.0396671 ( 28) 0.0380464 ( 75) 0.0380021 ( 41)-0.0369988 ( 154) 0.0350172 ( 89) 0.0349532 ( 66) 0.0345705 ( 25)-0.0339981 ( 47)-0.0325528 ( 3)-0.0322928 ( 85) 0.0321788 ( 32) 0.0317056 ( 5) 0.0316478 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.198195D+00 2 0.675336D-01 0.182066D+01 3 -0.635596D-02 0.174621D-01 0.168613D+00 4 -0.692276D-01 -0.263816D-01 0.635715D-01 0.181363D+01 5 -0.893116D-02 0.251087D-02 0.387450D-02 -0.158053D-01 0.726740D-01 6 0.135258D-01 -0.577746D-02 0.398027D-02 -0.209339D-02 -0.532449D-03 6 6 0.192623D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 0.669067D+00 2 -0.675466D-01 0.137110D+01 3 0.635390D-02 -0.174627D-01 0.552138D+00 4 0.692208D-01 0.263547D-01 -0.635747D-01 0.142164D+01 5 0.893959D-02 -0.250829D-02 -0.389845D-02 0.158062D-01 0.169749D+00 6 -0.135262D-01 0.580100D-02 -0.397942D-02 0.208831D-02 0.532570D-03 6 6 0.181631D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 0.148857D-02 2 0.792276D+00 -0.442106D-02 3 0.163748D-02 0.485024D+00 0.170737D-01 4 -0.498607D+00 0.478524D-01 0.742847D+00 -0.127422D-01 5 -0.339041D-02 -0.715763D-01 0.947719D-03 0.874717D-01 0.327032D-02 6 0.346924D-01 -0.125739D-01 0.112443D+00 -0.285539D-02 -0.512598D-03 6 6 -0.466932D-02 Density Matrix for State 1 1 2 3 4 5 1 0.198195D+00 2 0.675336D-01 0.182066D+01 3 -0.635596D-02 0.174621D-01 0.168613D+00 4 -0.692276D-01 -0.263816D-01 0.635715D-01 0.181363D+01 5 -0.893116D-02 0.251087D-02 0.387450D-02 -0.158053D-01 0.726740D-01 6 0.135258D-01 -0.577746D-02 0.398027D-02 -0.209339D-02 -0.532449D-03 6 6 0.192623D+01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.433631D+00 2 -0.647325D-05 0.159588D+01 3 -0.103161D-05 -0.311225D-06 0.360376D+00 4 -0.337512D-05 -0.134542D-04 -0.160816D-05 0.161763D+01 5 0.421462D-05 0.128968D-05 -0.119734D-04 0.460118D-06 0.121211D+00 6 -0.176024D-06 0.117675D-04 0.425612D-06 -0.253678D-05 0.602081D-07 6 6 0.187127D+01 MCSCF converged. Leave Link 510 at Wed Apr 1 13:08:56 2009, MaxMem= 157286400 cpu: 1.5 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 36 NBasis= 36 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 36 NOA= 21 NOB= 21 NVA= 15 NVB= 15 Leave Link 801 at Wed Apr 1 13:08:57 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Not using compressed storage, NAtomX= 12. Will process 12 centers per pass. Leave Link 1101 at Wed Apr 1 13:08:59 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l1003.exe) Gradient Difference/Derivative Coupling Calculation CP-MCSCF equations will not be solved NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 6 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 12. State 2 State 1 Energy difference= -0.1618033 Derivative Coupling 0.0004272420 0.0005827245 -0.0010777119 0.1008427132 0.0041907861 0.0080599986 0.1166847292 0.0018423052 -0.0006090894 -0.0453433373 0.0877931736 -0.0074684259 -0.0549031951 -0.0995493464 0.0135730338 -0.0571969872 0.1004492357 -0.0107589110 -0.0598443169 -0.0966296919 -0.0024177303 -0.0003647364 0.0009762797 -0.0011255065 0.0000000064 -0.0006982892 0.0026050420 -0.0003865140 0.0010519855 0.0029507414 -0.0009033107 -0.0001408066 -0.0013389023 0.0009877068 0.0001316438 -0.0023925384 Unscaled Gradient Difference -0.0005406097 0.0014921531 0.0011031347 -0.0292677124 -0.0408941458 0.0363803845 -0.0130738254 0.0298870058 -0.0011620946 -0.0232780915 -0.0446082467 -0.0455963970 0.0537471631 0.0036254389 -0.0011433251 0.0348998556 0.0073715364 -0.0050410013 -0.0214561149 0.0439941202 0.0159824190 0.0006591427 0.0004616269 0.0030733431 -0.0016410681 -0.0000484214 -0.0070285317 -0.0007808287 -0.0003417244 0.0016239011 0.0008118773 -0.0005343785 0.0022586759 -0.0000797879 -0.0004049645 -0.0004505087 Gradient of iOther State -0.0017873581 0.0083169658 -0.0063708936 -0.0358355203 0.0252626813 -0.0663719577 0.0098071946 0.0107188200 0.0048260273 0.0308113231 -0.0445219896 0.1004088645 0.0146713348 -0.0141708121 -0.0087245984 -0.0033478800 -0.0004689154 0.0066315812 -0.0098386286 -0.0056547644 -0.0256974385 0.0006339460 0.0050980290 -0.0156641056 -0.0051677516 0.0026085166 0.0205219690 0.0058472333 0.0021438061 -0.0063103427 -0.0056178214 0.0045365760 -0.0043556567 -0.0001760719 0.0061310866 0.0011065512 Gradient of iVec State. -0.0023279678 0.0098091189 -0.0052677589 -0.0651032327 -0.0156314645 -0.0299915732 -0.0032666308 0.0406058258 0.0036639328 0.0075332316 -0.0891302363 0.0548124674 0.0684184979 -0.0105453732 -0.0098679235 0.0315519756 0.0069026210 0.0015905799 -0.0312947435 0.0383393558 -0.0097150194 0.0012930887 0.0055596559 -0.0125907624 -0.0068088198 0.0025600953 0.0134934372 0.0050664046 0.0018020817 -0.0046864416 -0.0048059440 0.0040021974 -0.0020969809 -0.0002558598 0.0057261221 0.0006560425 The angle between DerCp and UGrDif has cos=-0.414 and it is: 1.998 rad or :114.46 degrees. The length**2 of DerCp is:0.0732 and GrDif is:0.0165 But the length of DerCp is:0.2706 and GrDif is:0.1283 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.2706) and UGrDif(L=0.1283) is 114.46 degs Angle of Force (L=0.1650) and UGrDif(L=0.1283) is 59.10 degs Angle of Force (L=0.1650) and DerCp (L=0.2706) is 118.76 degs Angle of UGrDif(L=0.1283) and DerCp (L=0.2706) is 114.46 degs Angle of UGrDif(L=0.1283) and Force (L=0.1330) is 90.00 degs Angle of Dercpl(L=0.2706) and Force (L=0.1330) is 90.00 degs Projected Gradient of iVec State. -0.0019797756 0.0091961147 -0.0060189326 -0.0309016883 0.0051511283 -0.0461516581 0.0261622855 0.0263860427 0.0041106731 0.0099351150 -0.0500208533 0.0755864671 0.0313466203 -0.0319789929 -0.0066288669 0.0032237501 0.0231479018 0.0019251252 -0.0326463749 -0.0022158847 -0.0179914103 0.0008994041 0.0055272499 -0.0143127628 -0.0060080407 0.0024457860 0.0174376778 0.0053710685 0.0021766347 -0.0048959660 -0.0053805449 0.0042351392 -0.0034636084 -0.0000218191 0.0059497335 0.0004032617 Projected Ivec Gradient: RMS= 0.02216 MAX= 0.07559 SCoeff= 2.522584152275444 Scaled Projected Gradient of iVec State. -0.0033435090 0.0129601964 -0.0032361824 -0.1047319558 -0.0980077957 0.0456209234 -0.0068175393 0.1017785298 0.0011791918 -0.0487858298 -0.1625489094 -0.0394342815 0.1669283621 -0.0228335181 -0.0095130005 0.0912615727 0.0417432228 -0.0107912247 -0.0867712303 0.1087629858 0.0223255867 0.0025621470 0.0066917426 -0.0065599961 -0.0101477732 0.0023236390 -0.0002923850 0.0034013623 0.0013146060 -0.0007995387 -0.0033325160 0.0028871244 0.0022340916 -0.0002230908 0.0049281766 -0.0007331845 Leave Link 1003 at Wed Apr 1 13:09:02 2009, MaxMem= 157286400 cpu: 1.7 (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 0.00077 0.00004 0.00000 0.00003 0.00014 2 2 C 1S -0.11009 0.00974 0.00744 0.00527 -0.03595 3 2S -0.00760 0.00032 0.00018 0.00024 0.00691 4 2PX -0.00400 0.00004 -0.00002 -0.00053 -0.00273 5 2PY 0.00132 -0.00025 -0.00013 -0.00008 -0.00270 6 2PZ -0.00182 -0.00011 0.00000 -0.00005 0.00097 7 3 C 1S 0.00449 -0.06538 -0.98832 0.05413 -0.01679 8 2S -0.00017 0.00473 -0.03656 0.00922 -0.00142 9 2PX 0.00042 0.00390 -0.00049 -0.00380 0.00035 10 2PY -0.00013 0.00224 -0.00114 0.00241 -0.00016 11 2PZ -0.00026 -0.00007 0.00002 0.00003 -0.00001 12 4 C 1S 0.95129 -0.01629 0.01388 0.06226 -0.25690 13 2S 0.03409 0.00623 -0.00022 0.00235 -0.00893 14 2PX -0.00010 0.00000 -0.00006 -0.00017 -0.00036 15 2PY -0.00119 -0.00447 0.00029 -0.00027 0.00027 16 2PZ -0.00377 -0.00060 0.00007 -0.00019 0.00100 17 5 C 1S -0.24528 0.00758 0.00888 -0.09473 -0.95470 18 2S -0.00860 0.00018 0.00043 0.00348 -0.03504 19 2PX 0.00012 0.00010 0.00005 0.00000 -0.00084 20 2PY 0.00077 -0.00010 -0.00023 -0.00439 0.00096 21 2PZ -0.00060 -0.00003 0.00002 0.00057 -0.00091 22 6 C 1S 0.08351 0.00629 -0.05587 -0.98412 0.07372 23 2S 0.00461 0.00041 0.00507 -0.03590 0.00961 24 2PX -0.00010 0.00026 0.00390 -0.00118 0.00032 25 2PY 0.00102 -0.00011 -0.00223 0.00021 0.00430 26 2PZ -0.00042 -0.00008 0.00007 0.00083 -0.00074 27 7 C 1S -0.01761 -0.98984 0.06404 -0.01153 -0.00212 28 2S -0.00744 -0.03577 0.00942 -0.00151 0.00193 29 2PX -0.00008 0.00071 -0.00402 0.00022 -0.00020 30 2PY -0.00433 -0.00039 -0.00222 -0.00010 0.00119 31 2PZ -0.00087 -0.00096 0.00007 -0.00001 0.00016 32 8 H 1S -0.00659 0.00005 0.00001 -0.00036 0.00191 33 9 H 1S 0.00166 0.00002 0.00002 0.00058 0.00655 34 10 H 1S -0.00066 0.00004 0.00029 0.00689 -0.00058 35 11 H 1S 0.00024 0.00691 -0.00054 0.00019 0.00004 36 12 H 1S -0.00007 0.00036 0.00691 -0.00047 0.00022 6 7 8 9 10 O O O O O EIGENVALUES -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 H 1S -0.00667 0.04111 -0.05663 0.09837 0.11374 2 2 C 1S 0.98547 -0.08832 0.07496 -0.12603 -0.06874 3 2S 0.03445 0.22941 -0.20516 0.35120 0.21392 4 2PX -0.00189 -0.01597 0.10869 0.03037 0.16081 5 2PY -0.00025 -0.04927 0.01179 -0.01829 0.05414 6 2PZ 0.00183 0.03158 -0.01914 0.03755 0.01542 7 3 C 1S 0.00776 -0.11570 -0.07010 0.12240 -0.05643 8 2S 0.00003 0.29384 0.18936 -0.33249 0.16783 9 2PX 0.00007 -0.00011 0.11558 0.07346 -0.20073 10 2PY -0.00022 0.06612 0.01130 -0.01386 -0.04607 11 2PZ 0.00010 -0.00106 0.00236 0.00229 -0.00828 12 4 C 1S 0.09755 -0.09135 -0.06881 -0.12528 -0.06108 13 2S -0.00215 0.23688 0.18725 0.34844 0.19050 14 2PX 0.00330 -0.03349 0.04324 -0.02732 -0.03557 15 2PY -0.00202 -0.04402 -0.10033 0.01501 0.16516 16 2PZ 0.00137 -0.03713 -0.02128 -0.06185 -0.05384 17 5 C 1S -0.06101 -0.10249 0.14684 -0.01747 0.11211 18 2S -0.00938 0.26182 -0.39943 0.04672 -0.33707 19 2PX -0.00388 0.04996 -0.02806 0.07111 0.09403 20 2PY -0.00219 -0.03568 0.01322 0.11107 -0.01482 21 2PZ 0.00069 0.01105 -0.01947 -0.01083 -0.02628 22 6 C 1S 0.01767 -0.11152 0.07714 0.12040 -0.04536 23 2S 0.00124 0.28411 -0.20940 -0.32727 0.13393 24 2PX -0.00002 0.05863 0.04266 -0.04981 0.07256 25 2PY 0.00033 0.02593 -0.10133 0.05964 -0.20291 26 2PZ 0.00006 -0.00961 0.01120 0.00963 0.00424 27 7 C 1S 0.00742 -0.11047 -0.14463 -0.01693 0.10975 28 2S -0.00041 0.28154 0.39241 0.04546 -0.32899 29 2PX 0.00008 -0.05922 -0.02085 0.06535 -0.07619 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-0.00146 0.00828 0.00426 0.61025 21 2PZ -0.03824 0.00633 -0.03908 0.06654 0.03049 22 6 C 1S -0.00419 0.02334 -0.06057 -0.00405 0.10753 23 2S 0.01679 -0.06099 0.09034 0.02238 -0.28709 24 2PX 0.00635 -0.00108 0.00862 0.00175 0.00381 25 2PY 0.00728 -0.10817 0.28695 0.01568 -0.45854 26 2PZ -0.10829 0.01795 -0.05296 0.06027 0.08842 27 7 C 1S 0.01654 -0.00391 0.01345 0.00767 -0.00816 28 2S -0.05038 0.01336 -0.04463 -0.02524 0.03132 29 2PX -0.00487 -0.01030 0.03687 0.01662 -0.03787 30 2PY -0.08126 0.00374 -0.01169 -0.02171 -0.01744 31 2PZ 0.29042 -0.00197 0.00958 -0.02274 -0.02708 32 8 H 1S -0.07656 -0.01586 0.06152 0.07217 0.03917 33 9 H 1S -0.04670 -0.10860 0.28216 -0.48029 0.27646 34 10 H 1S -0.00249 0.02694 -0.10065 0.05860 0.11019 35 11 H 1S 0.01165 -0.00118 0.00286 -0.00181 -0.00716 36 12 H 1S -0.01303 -0.01697 0.06552 0.01000 -0.08635 21 22 23 24 25 21 2PZ 0.84421 22 6 C 1S -0.02208 2.07006 23 2S 0.07070 -0.21156 0.80501 24 2PX 0.00721 0.00165 -0.01441 0.61172 25 2PY 0.11519 -0.00034 0.00214 0.00578 0.61094 26 2PZ 0.32239 -0.00760 0.04000 -0.00471 0.03089 27 7 C 1S -0.00264 -0.00474 0.01538 0.02312 -0.00085 28 2S 0.01160 0.01551 -0.04226 -0.08797 -0.00388 29 2PX 0.01328 -0.02298 0.08662 0.09701 -0.01790 30 2PY 0.03078 -0.00067 -0.00436 0.01717 0.01394 31 2PZ -0.11029 0.00030 -0.00323 0.00550 -0.00685 32 8 H 1S 0.00266 -0.00337 0.01266 0.00515 0.00898 33 9 H 1S 0.04822 0.02799 -0.10694 0.05705 -0.11713 34 10 H 1S -0.01058 -0.11153 0.28801 -0.47780 -0.27158 35 11 H 1S -0.00674 -0.01712 0.06562 0.07976 -0.04162 36 12 H 1S 0.02684 0.02675 -0.09681 -0.06549 0.10899 26 27 28 29 30 26 2PZ 0.85517 27 7 C 1S -0.00109 2.07055 28 2S 0.00434 -0.21405 0.81592 29 2PX 0.00019 -0.00173 0.01394 0.61439 30 2PY 0.00961 -0.00223 0.01105 -0.00433 0.62363 31 2PZ -0.07887 0.01253 -0.06115 0.00130 -0.05367 32 8 H 1S 0.02607 0.02638 -0.09983 -0.05528 -0.10905 33 9 H 1S -0.00348 -0.00204 0.00573 -0.00546 0.00043 34 10 H 1S 0.01662 -0.01781 0.06930 -0.07917 -0.03664 35 11 H 1S -0.00729 -0.11006 0.28134 0.47674 -0.28005 36 12 H 1S 0.00594 0.02665 -0.09647 0.06589 0.11007 31 32 33 34 35 31 2PZ 0.84267 32 8 H 1S -0.02496 0.62151 33 9 H 1S -0.00137 -0.03635 0.60864 34 10 H 1S -0.00752 0.01221 -0.06628 0.59811 35 11 H 1S 0.01578 -0.07113 0.01564 -0.04018 0.59946 36 12 H 1S -0.00495 -0.03866 -0.03940 -0.06805 -0.07022 36 36 12 H 1S 0.59896 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.60270 2 2 C 1S -0.00689 2.07082 3 2S 0.13875 -0.05660 0.88530 4 2PX 0.00000 0.00000 0.00000 0.62643 5 2PY 0.24874 0.00000 0.00000 0.00000 0.63127 6 2PZ 0.00640 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 -0.00117 0.00000 -0.00148 9 2PX 0.00000 0.00000 0.00000 -0.00049 0.00000 10 2PY 0.00001 0.00001 -0.00153 0.00000 -0.00190 11 2PZ 0.00001 0.00000 -0.00026 0.00000 -0.00049 12 4 C 1S 0.00009 0.00000 -0.00127 -0.00278 -0.00078 13 2S -0.00654 -0.00127 0.01947 0.05747 0.01494 14 2PX -0.00355 -0.00305 0.06771 0.04602 0.02812 15 2PY -0.00774 -0.00100 0.02105 0.03410 -0.00621 16 2PZ -0.00172 -0.00084 0.01959 0.02802 0.01319 17 5 C 1S 0.00014 0.00000 -0.00218 -0.00502 -0.00163 18 2S -0.00939 -0.00222 0.03000 0.08634 0.02835 19 2PX -0.00427 -0.00472 0.07577 0.06709 0.03959 20 2PY -0.00978 -0.00152 0.02362 0.05077 -0.00720 21 2PZ -0.00103 -0.00022 0.00461 0.00076 0.00434 22 6 C 1S 0.00000 0.00000 0.00003 0.00002 0.00006 23 2S 0.00040 0.00002 -0.00244 -0.00144 -0.00542 24 2PX 0.00002 0.00002 -0.00175 -0.00034 -0.00094 25 2PY 0.00082 0.00007 -0.00558 -0.00286 -0.00570 26 2PZ 0.00002 0.00000 -0.00047 -0.00015 -0.00063 27 7 C 1S 0.00000 0.00000 0.00003 0.00003 0.00005 28 2S 0.00033 0.00002 -0.00280 -0.00222 -0.00462 29 2PX 0.00001 0.00002 -0.00152 -0.00028 -0.00058 30 2PY 0.00070 0.00006 -0.00594 -0.00355 -0.00478 31 2PZ -0.00001 0.00000 -0.00017 -0.00011 0.00011 32 8 H 1S -0.00225 0.00013 -0.00965 -0.01476 -0.00011 33 9 H 1S -0.00290 0.00013 -0.00756 -0.01587 0.00000 34 10 H 1S -0.00003 0.00000 0.00039 0.00050 0.00034 35 11 H 1S -0.00003 0.00000 0.00044 0.00051 0.00034 36 12 H 1S 0.00000 0.00000 0.00001 0.00000 0.00001 6 7 8 9 10 6 2PZ 0.81381 7 3 C 1S 0.00000 2.07009 8 2S -0.00012 -0.05216 0.79703 9 2PX 0.00000 0.00000 0.00000 0.60568 10 2PY -0.00013 0.00000 0.00000 0.00000 0.61807 11 2PZ -0.00086 0.00000 0.00000 0.00000 0.00000 12 4 C 1S -0.00096 0.00000 0.00003 0.00003 0.00007 13 2S 0.02299 0.00003 -0.00255 -0.00195 -0.00576 14 2PX 0.02717 0.00002 -0.00207 -0.00041 -0.00107 15 2PY 0.00985 0.00007 -0.00558 -0.00332 -0.00627 16 2PZ 0.01744 0.00000 0.00000 -0.00004 -0.00008 17 5 C 1S -0.00008 0.00000 0.00003 0.00003 0.00007 18 2S 0.00096 0.00003 -0.00231 -0.00180 -0.00567 19 2PX 0.00621 0.00002 -0.00208 -0.00040 -0.00120 20 2PY 0.00254 0.00007 -0.00563 -0.00340 -0.00619 21 2PZ 0.05674 0.00000 -0.00011 -0.00006 -0.00018 22 6 C 1S 0.00000 0.00000 -0.00236 -0.00515 -0.00176 23 2S -0.00003 -0.00235 0.03364 0.08267 0.02951 24 2PX -0.00004 -0.00523 0.08680 0.06787 0.04686 25 2PY -0.00026 -0.00173 0.02776 0.05002 -0.00930 26 2PZ -0.00140 0.00000 0.00000 0.00000 0.00000 27 7 C 1S 0.00000 0.00000 -0.00235 -0.00519 -0.00176 28 2S -0.00021 -0.00235 0.03349 0.08386 0.02956 29 2PX -0.00019 -0.00523 0.08640 0.06789 0.04692 30 2PY -0.00064 -0.00173 0.02750 0.04899 -0.00928 31 2PZ -0.00061 0.00000 0.00000 0.00000 0.00000 32 8 H 1S -0.00088 0.00000 0.00047 0.00055 0.00043 33 9 H 1S -0.00053 0.00000 0.00045 0.00053 0.00041 34 10 H 1S 0.00003 0.00015 -0.00985 -0.01597 -0.00004 35 11 H 1S 0.00004 0.00015 -0.00973 -0.01612 -0.00003 36 12 H 1S 0.00000 -0.00712 0.14216 0.00000 0.26080 11 12 13 14 15 11 2PZ 0.85293 12 4 C 1S 0.00000 2.07209 13 2S -0.00025 -0.05862 0.93238 14 2PX -0.00002 0.00000 0.00000 0.61925 15 2PY -0.00005 0.00000 0.00000 0.00000 0.59967 16 2PZ -0.00179 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00003 0.00009 0.00000 18 2S -0.00012 0.00002 -0.00263 -0.00752 0.00000 19 2PX 0.00007 0.00008 -0.00747 -0.01072 0.00000 20 2PY -0.00010 0.00000 0.00000 0.00000 0.00013 21 2PZ -0.00167 0.00000 -0.00044 -0.00009 0.00000 22 6 C 1S 0.00000 0.00000 0.00001 0.00001 0.00000 23 2S 0.00000 0.00001 -0.00128 -0.00135 -0.00045 24 2PX 0.00000 0.00001 -0.00127 -0.00058 -0.00116 25 2PY 0.00000 0.00000 -0.00048 -0.00124 0.00026 26 2PZ 0.07712 0.00000 -0.00018 -0.00016 0.00004 27 7 C 1S 0.00000 0.00000 -0.00204 0.00000 -0.00657 28 2S 0.00000 -0.00211 0.02510 0.00000 0.11376 29 2PX 0.00000 0.00000 0.00000 0.00152 0.00000 30 2PY 0.00000 -0.00627 0.09946 0.00000 0.15023 31 2PZ 0.07542 -0.00031 0.00701 0.00000 0.00290 32 8 H 1S 0.00000 -0.00643 0.12325 0.19752 0.06102 33 9 H 1S 0.00000 0.00000 0.00034 0.00078 0.00006 34 10 H 1S 0.00000 0.00000 0.00001 0.00001 0.00001 35 11 H 1S 0.00000 0.00014 -0.00874 -0.00351 -0.01274 36 12 H 1S 0.00000 0.00000 0.00042 0.00001 0.00093 16 17 18 19 20 16 2PZ 0.81537 17 5 C 1S 0.00000 2.07013 18 2S -0.00026 -0.05339 0.82107 19 2PX -0.00062 0.00000 0.00000 0.62992 20 2PY 0.00000 0.00000 0.00000 0.00000 0.61025 21 2PZ -0.00076 0.00000 0.00000 0.00000 0.00000 22 6 C 1S 0.00000 0.00000 -0.00221 0.00000 -0.00645 23 2S -0.00005 -0.00223 0.03246 0.00000 0.10914 24 2PX -0.00003 0.00000 0.00000 0.00037 0.00000 25 2PY -0.00002 -0.00649 0.10909 0.00000 0.14522 26 2PZ -0.00104 -0.00015 0.00288 0.00000 0.00666 27 7 C 1S -0.00014 0.00000 0.00001 0.00001 0.00000 28 2S 0.00274 0.00001 -0.00115 -0.00090 -0.00065 29 2PX 0.00000 0.00001 -0.00132 -0.00073 -0.00117 30 2PY 0.00612 0.00000 -0.00024 -0.00067 0.00014 31 2PZ 0.05755 0.00000 -0.00003 0.00010 -0.00007 32 8 H 1S 0.00652 0.00000 0.00041 0.00079 0.00007 33 9 H 1S 0.00003 -0.00670 0.13783 0.19053 0.06332 34 10 H 1S 0.00000 0.00015 -0.00979 -0.00318 -0.01240 35 11 H 1S -0.00014 0.00000 0.00001 -0.00001 0.00001 36 12 H 1S 0.00001 0.00000 0.00044 0.00004 0.00089 21 22 23 24 25 21 2PZ 0.84421 22 6 C 1S -0.00019 2.07006 23 2S 0.00385 -0.05254 0.80501 24 2PX 0.00000 0.00000 0.00000 0.61172 25 2PY 0.00867 0.00000 0.00000 0.00000 0.61094 26 2PZ 0.06389 0.00000 0.00000 0.00000 0.00000 27 7 C 1S 0.00000 0.00000 0.00003 0.00010 0.00000 28 2S 0.00003 0.00003 -0.00258 -0.00789 0.00000 29 2PX -0.00006 0.00010 -0.00777 -0.01167 0.00000 30 2PY 0.00008 0.00000 0.00000 0.00000 0.00036 31 2PZ -0.00105 0.00000 0.00000 0.00000 0.00000 32 8 H 1S 0.00000 0.00000 0.00002 0.00002 0.00002 33 9 H 1S 0.00411 0.00016 -0.01058 -0.00315 -0.01344 34 10 H 1S -0.00012 -0.00719 0.14376 0.19539 0.06412 35 11 H 1S 0.00000 0.00000 0.00044 0.00088 0.00007 36 12 H 1S 0.00002 0.00015 -0.00958 -0.00470 -0.01147 26 27 28 29 30 26 2PZ 0.85517 27 7 C 1S 0.00000 2.07055 28 2S 0.00000 -0.05316 0.81592 29 2PX 0.00000 0.00000 0.00000 0.61439 30 2PY 0.00000 0.00000 0.00000 0.00000 0.62363 31 2PZ -0.00201 0.00000 0.00000 0.00000 0.00000 32 8 H 1S 0.00000 0.00015 -0.00987 -0.00305 -0.01251 33 9 H 1S 0.00000 0.00000 0.00001 0.00002 0.00000 34 10 H 1S 0.00000 0.00000 0.00047 0.00088 0.00007 35 11 H 1S 0.00000 -0.00709 0.14043 0.19496 0.06612 36 12 H 1S 0.00000 0.00015 -0.00954 -0.00473 -0.01158 31 32 33 34 35 31 2PZ 0.84267 32 8 H 1S 0.00000 0.62151 33 9 H 1S 0.00000 -0.00003 0.60864 34 10 H 1S 0.00000 0.00000 -0.00346 0.59811 35 11 H 1S 0.00000 -0.00371 0.00000 -0.00003 0.59946 36 12 H 1S 0.00000 -0.00003 -0.00003 -0.00355 -0.00366 36 36 12 H 1S 0.59896 Gross orbital populations: 1 1 1 H 1S 0.94302 2 2 C 1S 1.99299 3 2S 1.18584 4 2PX 0.94819 5 2PY 0.96699 6 2PZ 0.95727 7 3 C 1S 1.99273 8 2S 1.13621 9 2PX 0.95382 10 2PY 0.98058 11 2PZ 0.99995 12 4 C 1S 1.99303 13 2S 1.20142 14 2PX 0.95287 15 2PY 0.94298 16 2PZ 0.95907 17 5 C 1S 1.99279 18 2S 1.14987 19 2PX 0.97361 20 2PY 0.95826 21 2PZ 0.98532 22 6 C 1S 1.99275 23 2S 1.14088 24 2PX 0.97130 25 2PY 0.95883 26 2PZ 0.99958 27 7 C 1S 1.99278 28 2S 1.14571 29 2PX 0.97479 30 2PY 0.96626 31 2PZ 0.98139 32 8 H 1S 0.94958 33 9 H 1S 0.94310 34 10 H 1S 0.93875 35 11 H 1S 0.93848 36 12 H 1S 0.93900 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.602704 0.387004 0.000038 -0.019466 -0.024334 0.001249 2 C 0.387004 4.914445 -0.008396 0.408961 0.452909 -0.029234 3 C 0.000038 -0.008396 4.839469 -0.030970 -0.030597 0.474364 4 C -0.019466 0.408961 -0.030970 4.921513 -0.030161 -0.008948 5 C -0.024334 0.452909 -0.030597 -0.030161 4.868807 0.464481 6 C 0.001249 -0.029234 0.474364 -0.008948 0.464481 4.847808 7 C 0.001034 -0.027912 0.472141 0.448950 -0.007664 -0.031323 8 H -0.002254 -0.025263 0.001448 0.381884 0.001266 0.000056 9 H -0.002902 -0.023833 0.001395 0.001211 0.389090 -0.027013 10 H -0.000028 0.001258 -0.025714 0.000024 -0.025344 0.396087 11 H -0.000028 0.001331 -0.025720 -0.024986 0.000011 0.001399 12 H 0.000002 0.000022 0.395841 0.001367 0.001383 -0.025591 7 8 9 10 11 12 1 H 0.001034 -0.002254 -0.002902 -0.000028 -0.000028 0.000002 2 C -0.027912 -0.025263 -0.023833 0.001258 0.001331 0.000022 3 C 0.472141 0.001448 0.001395 -0.025714 -0.025720 0.395841 4 C 0.448950 0.381884 0.001211 0.000024 -0.024986 0.001367 5 C -0.007664 0.001266 0.389090 -0.025344 0.000011 0.001383 6 C -0.031323 0.000056 -0.027013 0.396087 0.001399 -0.025591 7 C 4.860833 -0.025293 0.000029 0.001409 0.394421 -0.025701 8 H -0.025293 0.621506 -0.000031 0.000002 -0.003712 -0.000033 9 H 0.000029 -0.000031 0.608644 -0.003459 0.000002 -0.000033 10 H 0.001409 0.000002 -0.003459 0.598107 -0.000034 -0.003552 11 H 0.394421 -0.003712 0.000002 -0.000034 0.599460 -0.003665 12 H -0.025701 -0.000033 -0.000033 -0.003552 -0.003665 0.598959 Mulliken atomic charges: 1 1 H 0.056982 2 C -0.051290 3 C -0.063300 4 C -0.049379 5 C -0.059847 6 C -0.063335 7 C -0.060923 8 H 0.050424 9 H 0.056900 10 H 0.061245 11 H 0.061521 12 H 0.061002 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C 0.005692 3 C -0.002298 4 C 0.001045 5 C -0.002947 6 C -0.002090 7 C 0.000598 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): = 460.9569 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0325 Y= -0.0270 Z= -0.0752 Tot= 0.0862 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.7775 YY= -31.5733 ZZ= -34.7612 XY= -0.2130 XZ= -0.2901 YZ= -0.2551 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9265 YY= 1.1307 ZZ= -2.0572 XY= -0.2130 XZ= -0.2901 YZ= -0.2551 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2576 YYY= 0.0076 ZZZ= 7.3845 XYY= -0.3346 XXY= -0.5370 XXZ= 2.3675 XZZ= -0.0289 YZZ= 0.1459 YYZ= 1.5196 XYZ= -0.4515 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -263.9327 YYYY= -261.9568 ZZZZ= -36.7902 XXXY= -0.6139 XXXZ= -8.6273 YYYX= -0.5875 YYYZ= 8.8691 ZZZX= -7.2857 ZZZY= 11.8337 XXYY= -88.1189 XXZZ= -55.0296 YYZZ= -54.3584 XXYZ= 3.8968 YYXZ= -2.8478 ZZXY= -0.1501 N-N= 2.011394202221D+02 E-N=-1.867163902155D+03 KE= 4.527021060252D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O 0.00000 15.64043 2 O 0.00000 15.64008 3 O 0.00000 15.63700 4 O 0.00000 15.63886 5 O 0.00000 15.63916 6 O 0.00000 15.64514 7 O 0.00000 1.36031 8 O 0.00000 1.49203 9 O 0.00000 1.46028 10 O 0.00000 1.31500 11 O 0.00000 1.33566 12 O 0.00000 0.86049 13 O 0.00000 1.23862 14 O 0.00000 1.18289 15 O 0.00000 1.23186 16 O 0.00000 1.16410 17 O 0.00000 1.31801 18 O 0.00000 1.31614 19 O 0.00000 1.77370 20 O 0.00000 1.35271 21 O 0.00000 1.81646 22 V 0.00000 1.36077 23 V 0.00000 2.09424 24 V 0.00000 1.11228 25 V 0.00000 2.23291 26 V 0.00000 2.21897 27 V 0.00000 3.17283 28 V 0.00000 3.13777 29 V 0.00000 2.76279 30 V 0.00000 3.43350 31 V 0.00000 3.27076 32 V 0.00000 3.21267 33 V 0.00000 2.76028 34 V 0.00000 2.81154 35 V 0.00000 2.05753 36 V 0.00000 2.96480 Total kinetic energy from orbitals= 2.281178559877D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Apr 1 13:09:03 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-1.27991183D-02-1.06237645D-02-2.95730603D-02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.003343509 -0.012960196 0.003236182 2 6 0.104731956 0.098007796 -0.045620923 3 6 0.006817539 -0.101778530 -0.001179192 4 6 0.048785830 0.162548909 0.039434281 5 6 -0.166928362 0.022833518 0.009513001 6 6 -0.091261573 -0.041743223 0.010791225 7 6 0.086771230 -0.108762986 -0.022325587 8 1 -0.002562147 -0.006691743 0.006559996 9 1 0.010147773 -0.002323639 0.000292385 10 1 -0.003401362 -0.001314606 0.000799539 11 1 0.003332516 -0.002887124 -0.002234092 12 1 0.000223091 -0.004928177 0.000733184 ------------------------------------------------------------------- Cartesian Forces: Max 0.166928362 RMS 0.058308785 Leave Link 716 at Wed Apr 1 13:09:05 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.171025869 RMS 0.041660986 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.01291 0.01858 0.01990 0.02067 0.02079 Eigenvalues --- 0.02102 0.02137 0.02165 0.02820 0.11907 Eigenvalues --- 0.14669 0.15673 0.15792 0.15847 0.16000 Eigenvalues --- 0.20687 0.20882 0.22030 0.29427 0.34363 Eigenvalues --- 0.34363 0.34363 0.36545 0.36545 0.36545 Eigenvalues --- 0.39974 0.41937 0.43736 0.44975 0.45918 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 Angle between quadratic step and forces= 24.20 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.386 Iteration 1 RMS(Cart)= 0.05140203 RMS(Int)= 0.00052947 Iteration 2 RMS(Cart)= 0.00049286 RMS(Int)= 0.00010447 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00010447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06722 -0.01333 0.00000 -0.01498 -0.01498 2.05223 R2 2.87204 0.04837 0.00000 0.05725 0.05723 2.92927 R3 2.66568 0.17103 0.00000 0.14980 0.14985 2.81553 R4 2.63875 0.11326 0.00000 0.09600 0.09604 2.73479 R5 2.63875 0.10608 0.00000 0.08970 0.08965 2.72840 R6 2.03237 0.00493 0.00000 0.00521 0.00521 2.03758 R7 2.66568 0.16530 0.00000 0.14560 0.14551 2.81119 R8 2.06721 -0.00660 0.00000 -0.00741 -0.00741 2.05980 R9 2.66568 0.09760 0.00000 0.08670 0.08678 2.75247 R10 2.06721 -0.00968 0.00000 -0.01088 -0.01088 2.05634 R11 2.03237 0.00359 0.00000 0.00379 0.00379 2.03617 R12 2.03237 0.00434 0.00000 0.00459 0.00459 2.03696 A1 2.12213 -0.01165 0.00000 -0.02138 -0.02145 2.10067 A2 2.10892 -0.00217 0.00000 -0.00346 -0.00362 2.10531 A3 1.98097 0.01320 0.00000 0.01182 0.01146 1.99243 A4 2.09439 0.00344 0.00000 0.00718 0.00705 2.10144 A5 2.09440 -0.00153 0.00000 -0.00313 -0.00315 2.09125 A6 2.09440 -0.00191 0.00000 -0.00405 -0.00406 2.09034 A7 1.98097 -0.00844 0.00000 -0.02332 -0.02348 1.95750 A8 1.96002 0.00724 0.00000 0.02654 0.02670 1.98672 A9 2.04956 0.00047 0.00000 0.00177 0.00188 2.05144 A10 2.10604 -0.00838 0.00000 -0.01837 -0.01838 2.08766 A11 2.10892 0.00032 0.00000 0.00031 0.00021 2.10913 A12 2.04956 0.00774 0.00000 0.01450 0.01442 2.06398 A13 2.08857 -0.00160 0.00000 -0.00096 -0.00096 2.08762 A14 2.09439 0.00079 0.00000 0.00296 0.00290 2.09730 A15 2.08857 0.00080 0.00000 -0.00002 -0.00005 2.08852 A16 2.08857 0.00057 0.00000 -0.00079 -0.00096 2.08761 A17 2.09440 -0.00174 0.00000 -0.00187 -0.00179 2.09260 A18 2.08857 0.00130 0.00000 0.00399 0.00405 2.09262 D1 -2.80918 -0.00154 0.00000 0.00400 0.00414 -2.80504 D2 -0.43268 -0.00202 0.00000 0.01029 0.01035 -0.42234 D3 0.72609 0.00016 0.00000 0.03847 0.03851 0.76460 D4 3.10258 -0.00032 0.00000 0.04476 0.04471 -3.13589 D5 3.09330 -0.00236 0.00000 -0.00267 -0.00261 3.09069 D6 -0.25994 -0.00325 0.00000 -0.02088 -0.02079 -0.28073 D7 -0.43866 -0.00646 0.00000 -0.04138 -0.04154 -0.48019 D8 2.49129 -0.00735 0.00000 -0.05959 -0.05971 2.43158 D9 0.16390 -0.00236 0.00000 0.01406 0.01393 0.17783 D10 -3.14159 -0.00231 0.00000 0.02792 0.02778 -3.11381 D11 -2.97769 -0.00231 0.00000 -0.00499 -0.00502 -2.98271 D12 0.00001 -0.00226 0.00000 0.00887 0.00883 0.00883 D13 0.16390 -0.00209 0.00000 -0.01012 -0.01009 0.15381 D14 -3.14159 -0.00105 0.00000 -0.00048 -0.00038 3.14121 D15 -2.97769 -0.00215 0.00000 0.00892 0.00885 -2.96884 D16 0.00000 -0.00111 0.00000 0.01857 0.01856 0.01857 D17 -0.60201 -0.00140 0.00000 -0.01535 -0.01515 -0.61716 D18 2.70293 -0.00214 0.00000 -0.02441 -0.02431 2.67862 D19 -2.93694 -0.00372 0.00000 -0.03258 -0.03248 -2.96942 D20 0.36800 -0.00446 0.00000 -0.04164 -0.04164 0.32636 D21 0.00000 -0.00406 0.00000 0.00485 0.00465 0.00466 D22 -2.97824 -0.00411 0.00000 -0.00924 -0.00941 -2.98765 D23 -2.93694 -0.00241 0.00000 0.02396 0.02391 -2.91303 D24 0.36800 -0.00246 0.00000 0.00987 0.00985 0.37785 Item Value Threshold Converged? Maximum Force 0.171026 0.000450 NO RMS Force 0.041661 0.000300 NO Maximum Displacement 0.112409 0.001800 NO RMS Displacement 0.051239 0.001200 NO Predicted change in Energy=-6.760232D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 1 13:09:06 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 0.024834 2.501348 -0.634414 2 6 0 0.016239 1.434455 -0.431801 3 6 0 -0.002502 -1.442846 -0.010001 4 6 0 1.248763 0.749255 0.211784 5 6 0 -1.268774 0.715259 -0.205208 6 6 0 -1.259923 -0.726525 0.001426 7 6 0 1.248824 -0.722617 -0.004106 8 1 0 2.184986 1.282742 0.047528 9 1 0 -2.182189 1.262310 0.019554 10 1 0 -2.191297 -1.267889 0.022857 11 1 0 2.180636 -1.264420 -0.012352 12 1 0 0.000402 -2.521072 -0.005267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.085996 0.000000 3 C 3.993407 2.908114 0.000000 4 C 2.298670 1.550102 2.533803 0.000000 5 C 2.246721 1.489915 2.509774 2.552064 0.000000 6 C 3.531863 2.546784 1.447188 2.918164 1.456543 7 C 3.505622 2.520942 1.443808 1.487620 2.906239 8 H 2.572217 2.226261 3.495317 1.090000 3.509183 9 H 2.614161 2.250875 3.474158 3.474422 1.088168 10 H 4.421582 3.518890 2.196021 3.992314 2.199076 11 H 4.383543 3.484893 2.190419 2.230137 3.981802 12 H 5.061731 3.978489 1.078240 3.507214 3.482042 6 7 8 9 10 6 C 0.000000 7 C 2.508756 0.000000 8 H 3.988317 2.213713 0.000000 9 H 2.192343 3.963880 4.367312 0.000000 10 H 1.077493 3.483171 5.065389 2.530218 0.000000 11 H 3.482380 1.077911 2.547869 5.041788 4.372076 12 H 2.192912 2.189292 4.386820 4.367871 2.524837 11 12 11 H 0.000000 12 H 2.516475 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): 5.2128880 5.1700523 2.6514150 Leave Link 202 at Wed Apr 1 13:09:08 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 194.8891922270 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 13:09:09 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 2.075D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Wed Apr 1 13:09:10 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 1 13:09:11 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= -228.174338989260 Leave Link 401 at Wed Apr 1 13:09:13 2009, MaxMem= 157286400 cpu: 0.2 (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 13:09:15 2009, MaxMem= 157286400 cpu: 1.5 (Enter /apps/gaussian/g03_e01/g03/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. 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-06 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. State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000131 CU -0.000985 UV -0.000304 TOTAL -227.793537 ITN= 1 MaxIt= 64 E= -227.7921166444 DE=-2.28D+02 Acc= 1.00D-06 Lan= 0 ITN= 2 MaxIt= 64 E= -227.7935511619 DE=-1.43D-03 Acc= 1.00D-06 Lan= 0 ITN= 3 MaxIt= 64 E= -227.7941094731 DE=-5.58D-04 Acc= 1.00D-06 Lan= 0 ITN= 4 MaxIt= 64 E= -227.7942090826 DE=-9.96D-05 Acc= 1.00D-06 Lan= 0 ITN= 5 MaxIt= 64 E= -227.7943625848 DE=-1.54D-04 Acc= 1.00D-06 Lan= 0 ITN= 6 MaxIt= 64 E= -227.7943858756 DE=-2.33D-05 Acc= 1.00D-06 Lan= 0 ITN= 7 MaxIt= 64 E= -227.7943938624 DE=-7.99D-06 Acc= 1.00D-06 Lan= 0 ITN= 8 MaxIt= 64 E= -227.7943975532 DE=-3.69D-06 Acc= 1.00D-06 Lan= 0 ITN= 9 MaxIt= 64 E= -227.7943993812 DE=-1.83D-06 Acc= 1.00D-06 Lan= 0 ITN= 10 MaxIt= 64 E= -227.7944003060 DE=-9.25D-07 Acc= 1.00D-06 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.9285841628 ( 135) 0.8616333 ( 107) 0.1818618 ( 40)-0.1780768 ( 158)-0.1594466 ( 76) 0.1393275 ( 140)-0.1385060 ( 75) 0.1333827 ( 141) 0.1327998 ( 73) 0.1248981 ( 137) 0.1171406 ( 103)-0.0901065 ( 110)-0.0821117 ( 98)-0.0742161 ( 116)-0.0739201 ( 101)-0.0665212 ( 69) 0.0648057 ( 43) 0.0496774 ( 29)-0.0469967 ( 109)-0.0459428 ( 175)-0.0397128 ( 162)-0.0388061 ( 3)-0.0370796 ( 35) 0.0332748 ( 70) 0.0324053 ( 134)-0.0311361 ( 161) 0.0290927 ( 78) 0.0256979 ( 72)-0.0256481 ( 63)-0.0254119 ( 14) 0.0251839 ( 133) 0.0250466 ( 136)-0.0239927 ( 100) 0.0208327 ( 34)-0.0205589 ( 99)-0.0205497 ( 37)-0.0198961 ( 160) 0.0198266 ( 104)-0.0196191 ( 131) 0.0193909 ( 28)-0.0190071 ( 87)-0.0186084 ( 42) 0.0172342 ( 27) 0.0169260 ( 149)-0.0161190 ( 130) 0.0157961 ( 15)-0.0157275 ( 39) 0.0147685 ( 146) 0.0147509 ( 31)-0.0146681 ( 163) 0.0146412 ( ( 2) EIGENVALUE -227.7944007743 ( 124) 0.5075020 ( 120) 0.4529229 ( 93) 0.3000884 ( 149) 0.2830129 ( 36) 0.1828323 ( 147) 0.1823209 ( 76)-0.1630251 ( 172)-0.1432164 ( 139)-0.1426253 ( 73) 0.1350004 ( 39)-0.1314006 ( 102)-0.1265513 ( 141) 0.1233216 ( 143) 0.1021293 ( 74)-0.0994310 ( 137)-0.0867185 ( 62)-0.0829697 ( 19)-0.0796834 ( 2)-0.0793603 ( 156)-0.0785628 ( 15) 0.0733928 ( 174)-0.0724138 ( 75) 0.0672851 ( 82)-0.0672090 ( 116)-0.0610801 ( 140) 0.0603063 ( 158)-0.0600643 ( 92)-0.0579467 ( 113) 0.0533426 ( 103) 0.0502163 ( 6)-0.0497358 ( 170) 0.0482271 ( 66) 0.0480809 ( 28) 0.0471215 ( 8) 0.0465491 ( 154) 0.0446354 ( 110) 0.0443636 ( 47)-0.0442622 ( 173) 0.0442281 ( 151) 0.0438015 ( 168)-0.0429803 ( 41)-0.0421855 ( 142)-0.0417401 ( 96) 0.0392071 ( 87)-0.0368083 ( 89) 0.0364641 ( 32) 0.0364101 ( 169) 0.0360603 ( 29) 0.0358258 ( 25)-0.0353921 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.240458D+00 2 -0.950047D-02 0.177468D+01 3 -0.598474D-02 -0.355340D-01 0.215911D+00 4 -0.156575D-01 -0.247260D-01 -0.206938D-01 0.176986D+01 5 -0.142514D-01 0.106911D-01 0.562216D-02 -0.209365D-01 0.937718D-01 6 0.103336D-01 -0.851078D-02 -0.657138D-02 -0.618744D-02 0.166204D-03 6 6 0.190531D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 0.681715D+00 2 0.948912D-02 0.135120D+01 3 0.597162D-02 0.355349D-01 0.581969D+00 4 0.156631D-01 0.247239D-01 0.206957D-01 0.139805D+01 5 0.142578D-01 -0.106922D-01 -0.562901D-02 0.209387D-01 0.196096D+00 6 -0.103287D-01 0.851786D-02 0.657132D-02 0.618777D-02 -0.165166D-03 6 6 0.179097D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 -0.112733D-01 2 0.773260D+00 0.507414D-02 3 -0.262244D-02 0.452845D+00 0.400887D-02 4 -0.464719D+00 0.446889D-01 0.732454D+00 0.313686D-02 5 -0.176832D-02 -0.865279D-01 0.418836D-04 0.979814D-01 -0.122036D-02 6 0.392226D-01 -0.841418D-02 0.130385D+00 -0.149716D-02 -0.235791D-04 6 6 0.273764D-03 Density Matrix for State 1 1 2 3 4 5 1 0.240458D+00 2 -0.950047D-02 0.177468D+01 3 -0.598474D-02 -0.355340D-01 0.215911D+00 4 -0.156575D-01 -0.247260D-01 -0.206938D-01 0.176986D+01 5 -0.142514D-01 0.106911D-01 0.562216D-02 -0.209365D-01 0.937718D-01 6 0.103336D-01 -0.851078D-02 -0.657138D-02 -0.618744D-02 0.166204D-03 6 6 0.190531D+01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.461086D+00 2 -0.567373D-05 0.156294D+01 3 -0.656022D-05 0.483199D-06 0.398940D+00 4 0.280705D-05 -0.102994D-05 0.918436D-06 0.158396D+01 5 0.318471D-05 -0.560478D-06 -0.342827D-05 0.106766D-05 0.144934D+00 6 0.244727D-05 0.354077D-05 -0.299992D-07 0.166313D-06 0.518697D-06 6 6 0.184814D+01 MCSCF converged. Leave Link 510 at Wed Apr 1 13:09:18 2009, MaxMem= 157286400 cpu: 1.2 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 36 NBasis= 36 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 36 NOA= 21 NOB= 21 NVA= 15 NVB= 15 Leave Link 801 at Wed Apr 1 13:09:19 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Not using compressed storage, NAtomX= 12. Will process 12 centers per pass. Leave Link 1101 at Wed Apr 1 13:09:20 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l1003.exe) Gradient Difference/Derivative Coupling Calculation CP-MCSCF equations will not be solved NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 6 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 12. State 2 State 1 Energy difference= -0.1341834 Derivative Coupling 0.0002715729 0.0005615084 -0.0007438025 0.0890567356 0.0035889121 0.0067799745 0.1031890601 0.0003858800 -0.0005739834 -0.0397564928 0.0776578056 -0.0068935652 -0.0486433336 -0.0856686194 0.0117576801 -0.0523195315 0.0878546473 -0.0086022712 -0.0516164549 -0.0855353044 -0.0020274182 -0.0001402065 0.0006843330 -0.0009849342 0.0001707860 -0.0006271233 0.0027798538 -0.0002762868 0.0009068147 0.0024711268 -0.0007768769 0.0000571051 -0.0017735971 0.0008410285 0.0001340410 -0.0021890632 Unscaled Gradient Difference -0.0004200136 0.0015836754 0.0009433886 -0.0019719033 -0.0348091903 0.0355011266 0.0138713423 0.0252800366 -0.0005214514 -0.0323482501 -0.0199433027 -0.0419389155 0.0360842928 -0.0198801945 0.0017276456 0.0167311052 0.0295062633 -0.0067571724 -0.0309228154 0.0187056407 0.0119669050 0.0006095139 0.0005806979 0.0019861139 -0.0016479768 -0.0000739078 -0.0058366551 -0.0007067169 -0.0000592670 0.0019682985 0.0005832216 -0.0005442106 0.0019396247 0.0001382002 -0.0003462411 -0.0009789083 Gradient of iOther State 0.0012211095 -0.0001887794 -0.0049817585 -0.0114266512 0.0658222780 -0.0793118220 -0.0026899455 -0.0377177382 0.0024989345 0.0616301272 0.0109222709 0.1028536118 -0.0448691662 0.0151847847 -0.0054354032 -0.0385066888 -0.0328392939 0.0120014547 0.0370351933 -0.0338863490 -0.0262558525 -0.0013948596 0.0031496039 -0.0099801131 -0.0006210056 -0.0000322982 0.0174163458 0.0043301920 0.0020833791 -0.0052585109 -0.0044611958 0.0032597108 -0.0051514065 -0.0002471094 0.0042424313 0.0016045201 Gradient of iVec State. 0.0008010959 0.0013948960 -0.0040383700 -0.0133985545 0.0310130877 -0.0438106954 0.0111813968 -0.0124377016 0.0019774831 0.0292818771 -0.0090210318 0.0609146962 -0.0087848734 -0.0046954097 -0.0037077577 -0.0217755836 -0.0033330306 0.0052442823 0.0061123779 -0.0151807083 -0.0142889475 -0.0007853457 0.0037303018 -0.0079939992 -0.0022689824 -0.0001062060 0.0115796907 0.0036234751 0.0020241121 -0.0032902125 -0.0038779742 0.0027155002 -0.0032117818 -0.0001089092 0.0038961902 0.0006256117 The angle between DerCp and UGrDif has cos= 0.125 and it is: 1.445 rad or : 82.82 degrees. The length**2 of DerCp is:0.0567 and GrDif is:0.0109 But the length of DerCp is:0.2381 and GrDif is:0.1045 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.2381) and UGrDif(L=0.1045) is 82.82 degs Angle of Force (L=0.0970) and UGrDif(L=0.1045) is 138.31 degs Angle of Force (L=0.0970) and DerCp (L=0.2381) is 89.68 degs Angle of UGrDif(L=0.1045) and DerCp (L=0.2381) is 82.82 degs Angle of UGrDif(L=0.1045) and Force (L=0.0638) is 90.00 degs Angle of Dercpl(L=0.2381) and Force (L=0.0638) is 90.00 degs Projected Gradient of iVec State. 0.0004939093 0.0024882142 -0.0033429196 -0.0184361908 0.0063294411 -0.0190640075 0.0167326615 0.0053661373 0.0016334269 0.0081083005 -0.0262596401 0.0316347281 0.0186429575 -0.0151998712 -0.0029715387 -0.0078390476 0.0138672129 0.0008335585 -0.0135706536 0.0015081378 -0.0057705556 -0.0003499628 0.0041116004 -0.0065536657 -0.0034376199 -0.0001326166 0.0073516315 0.0031366339 0.0019451933 -0.0020039931 -0.0034350472 0.0023295527 -0.0017719153 -0.0000459408 0.0036466381 0.0000252506 Projected Ivec Gradient: RMS= 0.01063 MAX= 0.03163 SCoeff= 2.569145516855032 Scaled Projected Gradient of iVec State. -0.0005851667 0.0065569067 -0.0009192171 -0.0235022972 -0.0831004340 0.0721435527 0.0523701585 0.0703142300 0.0002937423 -0.0749990614 -0.0774968867 -0.0761124487 0.1113487567 -0.0662749837 0.0014670341 0.0351455964 0.0896730968 -0.0165266006 -0.0930158662 0.0495656508 0.0249741647 0.0012159670 0.0056034979 -0.0014510501 -0.0076715122 -0.0003224965 -0.0076435847 0.0013209753 0.0017929279 0.0030528520 -0.0019366660 0.0009313965 0.0032112628 0.0003091158 0.0027570943 -0.0024897074 Leave Link 1003 at Wed Apr 1 13:09:23 2009, MaxMem= 157286400 cpu: 1.7 (Enter /apps/gaussian/g03_e01/g03/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000585167 -0.006556907 0.000919217 2 6 0.023502297 0.083100434 -0.072143553 3 6 -0.052370158 -0.070314230 -0.000293742 4 6 0.074999061 0.077496887 0.076112449 5 6 -0.111348757 0.066274984 -0.001467034 6 6 -0.035145596 -0.089673097 0.016526601 7 6 0.093015866 -0.049565651 -0.024974165 8 1 -0.001215967 -0.005603498 0.001451050 9 1 0.007671512 0.000322497 0.007643585 10 1 -0.001320975 -0.001792928 -0.003052852 11 1 0.001936666 -0.000931396 -0.003211263 12 1 -0.000309116 -0.002757094 0.002489707 ------------------------------------------------------------------- Cartesian Forces: Max 0.111348757 RMS 0.045973427 Leave Link 716 at Wed Apr 1 13:09:24 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.113418399 RMS 0.033174300 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- 0.01313 0.01652 0.02013 0.02063 0.02074 Eigenvalues --- 0.02103 0.02135 0.02176 0.02785 0.11125 Eigenvalues --- 0.12157 0.14522 0.15663 0.15818 0.15872 Eigenvalues --- 0.16000 0.20738 0.20881 0.22030 0.34362 Eigenvalues --- 0.34363 0.34408 0.36417 0.36545 0.36546 Eigenvalues --- 0.36568 0.40503 0.42717 0.44727 1.01160 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 Angle between quadratic step and forces= 48.38 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.061 Iteration 1 RMS(Cart)= 0.04241064 RMS(Int)= 0.00156398 Iteration 2 RMS(Cart)= 0.00173162 RMS(Int)= 0.00045550 Iteration 3 RMS(Cart)= 0.00000246 RMS(Int)= 0.00045550 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05223 -0.00662 0.00000 -0.00672 -0.00672 2.04551 R2 2.92927 0.09339 0.00000 0.08350 0.08331 3.01258 R3 2.81553 0.10926 0.00000 0.08113 0.08111 2.89664 R4 2.73479 0.04755 0.00000 0.03939 0.03956 2.77435 R5 2.72840 0.10851 0.00000 0.07174 0.07177 2.80017 R6 2.03758 0.00276 0.00000 0.00256 0.00256 2.04014 R7 2.81119 0.10496 0.00000 0.07783 0.07771 2.88890 R8 2.05980 -0.00395 0.00000 -0.00383 -0.00383 2.05597 R9 2.75247 0.11342 0.00000 0.07790 0.07805 2.83052 R10 2.05634 -0.00470 0.00000 -0.00480 -0.00480 2.05154 R11 2.03617 0.00198 0.00000 0.00184 0.00184 2.03801 R12 2.03696 0.00217 0.00000 0.00207 0.00207 2.03902 A1 2.10067 -0.00413 0.00000 -0.01127 -0.01178 2.08890 A2 2.10531 -0.00094 0.00000 -0.00610 -0.00664 2.09867 A3 1.99243 0.00266 0.00000 -0.01355 -0.01554 1.97690 A4 2.10144 0.00682 0.00000 0.00527 0.00463 2.10607 A5 2.09125 -0.00375 0.00000 -0.00335 -0.00313 2.08812 A6 2.09034 -0.00310 0.00000 -0.00227 -0.00206 2.08828 A7 1.95750 -0.01118 0.00000 -0.03785 -0.03948 1.91802 A8 1.98672 0.00576 0.00000 0.00479 0.00439 1.99110 A9 2.05144 -0.00097 0.00000 -0.01252 -0.01273 2.03871 A10 2.08766 -0.00707 0.00000 -0.01893 -0.01979 2.06786 A11 2.10913 -0.00008 0.00000 0.00023 0.00039 2.10952 A12 2.06398 0.00672 0.00000 0.01200 0.01212 2.07610 A13 2.08762 0.00155 0.00000 -0.00079 -0.00128 2.08634 A14 2.09730 -0.00139 0.00000 -0.00059 -0.00036 2.09693 A15 2.08852 -0.00040 0.00000 0.00022 0.00044 2.08897 A16 2.08761 0.00001 0.00000 -0.00938 -0.01027 2.07735 A17 2.09260 -0.00044 0.00000 0.00258 0.00297 2.09557 A18 2.09262 0.00010 0.00000 0.00409 0.00441 2.09704 D1 -2.80504 0.00231 0.00000 0.03306 0.03308 -2.77196 D2 -0.42234 -0.00504 0.00000 -0.02146 -0.02130 -0.44364 D3 0.76460 0.00821 0.00000 0.10820 0.10783 0.87243 D4 -3.13589 0.00086 0.00000 0.05367 0.05345 -3.08244 D5 3.09069 -0.00184 0.00000 -0.00402 -0.00408 3.08660 D6 -0.28073 -0.00315 0.00000 -0.03635 -0.03636 -0.31709 D7 -0.48019 -0.00861 0.00000 -0.08077 -0.08070 -0.56089 D8 2.43158 -0.00991 0.00000 -0.11311 -0.11298 2.31860 D9 0.17783 0.00209 0.00000 0.02432 0.02430 0.20214 D10 -3.11381 0.00020 0.00000 0.01551 0.01545 -3.09835 D11 -2.98271 0.00094 0.00000 0.00221 0.00230 -2.98041 D12 0.00883 -0.00094 0.00000 -0.00659 -0.00654 0.00229 D13 0.15381 0.00245 0.00000 0.01612 0.01625 0.17006 D14 3.14121 0.00006 0.00000 -0.00351 -0.00331 3.13790 D15 -2.96884 0.00360 0.00000 0.03822 0.03826 -2.93058 D16 0.01857 0.00121 0.00000 0.01859 0.01870 0.03727 D17 -0.61716 -0.00701 0.00000 -0.07675 -0.07614 -0.69330 D18 2.67862 -0.00457 0.00000 -0.05698 -0.05643 2.62219 D19 -2.96942 -0.00227 0.00000 -0.02752 -0.02765 -2.99706 D20 0.32636 0.00016 0.00000 -0.00775 -0.00794 0.31843 D21 0.00466 -0.00089 0.00000 0.01090 0.01078 0.01543 D22 -2.98765 0.00107 0.00000 0.01973 0.01965 -2.96800 D23 -2.91303 0.00121 0.00000 0.04381 0.04386 -2.86916 D24 0.37785 0.00317 0.00000 0.05264 0.05274 0.43059 Item Value Threshold Converged? Maximum Force 0.113418 0.000450 NO RMS Force 0.033174 0.000300 NO Maximum Displacement 0.130160 0.001800 NO RMS Displacement 0.042509 0.001200 NO Predicted change in Energy=-4.706447D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 1 13:09:26 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 0.037149 2.509049 -0.697503 2 6 0 0.022835 1.447865 -0.484534 3 6 0 -0.008566 -1.469306 -0.023952 4 6 0 1.264448 0.774089 0.254285 5 6 0 -1.305283 0.733135 -0.210948 6 6 0 -1.287110 -0.748438 0.008492 7 6 0 1.275992 -0.730714 -0.014949 8 1 0 2.204318 1.304481 0.116406 9 1 0 -2.193621 1.294050 0.062580 10 1 0 -2.216275 -1.294900 0.041965 11 1 0 2.210076 -1.270448 -0.035578 12 1 0 -0.003964 -2.548862 -0.016263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.082439 0.000000 3 C 4.035228 2.953473 0.000000 4 C 2.328573 1.594187 2.594378 0.000000 5 C 2.278756 1.532836 2.562653 2.611826 0.000000 6 C 3.586546 2.604376 1.468120 2.981434 1.497846 7 C 3.535064 2.556779 1.481785 1.528742 2.973929 8 H 2.609608 2.267279 3.551119 1.087972 3.570839 9 H 2.651468 2.288158 3.523931 3.502192 1.085627 10 H 4.482718 3.579605 2.215568 4.054778 2.237587 11 H 4.409576 3.517785 2.227566 2.271204 4.050044 12 H 5.103748 4.024155 1.079594 3.567081 3.535935 6 7 8 9 10 6 C 0.000000 7 C 2.563271 0.000000 8 H 4.051689 2.240773 0.000000 9 H 2.235273 4.017947 4.398280 0.000000 10 H 1.078466 3.538005 5.128739 2.589131 0.000000 11 H 3.536205 1.079005 2.579417 5.096944 4.427098 12 H 2.211018 2.223500 4.443238 4.423662 2.543645 11 12 11 H 0.000000 12 H 2.556695 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): 5.0190050 4.9338768 2.5598234 Leave Link 202 at Wed Apr 1 13:09:27 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 191.1480591465 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 13:09:28 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 2.235D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Wed Apr 1 13:09:29 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 1 13:09:31 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= -228.125026377811 Leave Link 401 at Wed Apr 1 13:09:32 2009, MaxMem= 157286400 cpu: 0.2 (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 13:09:35 2009, MaxMem= 157286400 cpu: 1.5 (Enter /apps/gaussian/g03_e01/g03/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. 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-06 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. State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000384 CU -0.000418 UV -0.001027 TOTAL -227.774177 ITN= 1 MaxIt= 64 E= -227.7723477492 DE=-2.28D+02 Acc= 1.00D-06 Lan= 0 ITN= 2 MaxIt= 64 E= -227.7745724352 DE=-2.22D-03 Acc= 1.00D-06 Lan= 0 ITN= 3 MaxIt= 64 E= -227.7753628626 DE=-7.90D-04 Acc= 1.00D-06 Lan= 0 ITN= 4 MaxIt= 64 E= -227.7757874332 DE=-4.25D-04 Acc= 1.00D-06 Lan= 0 ITN= 5 MaxIt= 64 E= -227.7759187733 DE=-1.31D-04 Acc= 1.00D-06 Lan= 0 ITN= 6 MaxIt= 64 E= -227.7759600124 DE=-4.12D-05 Acc= 1.00D-06 Lan= 0 ITN= 7 MaxIt= 64 E= -227.7759759111 DE=-1.59D-05 Acc= 1.00D-06 Lan= 0 ITN= 8 MaxIt= 64 E= -227.7759830174 DE=-7.11D-06 Acc= 1.00D-06 Lan= 0 ITN= 9 MaxIt= 64 E= -227.7759864088 DE=-3.39D-06 Acc= 1.00D-06 Lan= 0 ITN= 10 MaxIt= 64 E= -227.7759880764 DE=-1.67D-06 Acc= 1.00D-06 Lan= 0 ITN= 11 MaxIt= 64 E= -227.7759889046 DE=-8.28D-07 Acc= 1.00D-06 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.8893352821 ( 135) 0.8334566 ( 107) 0.1944591 ( 40)-0.1919575 ( 158)-0.1761441 ( 76) 0.1523493 ( 140)-0.1512240 ( 141) 0.1463139 ( 75) 0.1379238 ( 73) 0.1365438 ( 137) 0.1321359 ( 103)-0.0981411 ( 98)-0.0864956 ( 110)-0.0839860 ( 69) 0.0774576 ( 116)-0.0730291 ( 101)-0.0683835 ( 43) 0.0582368 ( 109)-0.0527449 ( 29)-0.0464024 ( 35) 0.0407590 ( 175)-0.0385015 ( 70) 0.0379891 ( 162)-0.0368425 ( 161) 0.0342870 ( 3)-0.0335880 ( 133) 0.0309862 ( 63)-0.0307009 ( 136)-0.0303990 ( 14) 0.0301422 ( 134)-0.0300426 ( 78) 0.0282055 ( 99)-0.0254309 ( 34)-0.0249072 ( 72)-0.0239273 ( 37)-0.0237907 ( 104)-0.0237076 ( 160) 0.0235860 ( 28)-0.0210722 ( 87)-0.0207892 ( 100) 0.0200870 ( 42) 0.0197944 ( 131) 0.0191956 ( 149)-0.0190851 ( 31)-0.0187890 ( 27) 0.0183180 ( 163) 0.0179938 ( 15)-0.0173371 ( 154) 0.0172694 ( 66)-0.0160777 ( 74)-0.0159887 ( ( 2) EIGENVALUE -227.7759893142 ( 124) 0.4959786 ( 120) 0.4361547 ( 93) 0.2853090 ( 149) 0.2705412 ( 76)-0.1994329 ( 147) 0.1668046 ( 73) 0.1654268 ( 141) 0.1647962 ( 36) 0.1504482 ( 139)-0.1337261 ( 172)-0.1323924 ( 137)-0.1210313 ( 74)-0.1207553 ( 39)-0.1056443 ( 102)-0.1040364 ( 62)-0.0985694 ( 143) 0.0917138 ( 75) 0.0868854 ( 140) 0.0836094 ( 15) 0.0811096 ( 19)-0.0777907 ( 156)-0.0769390 ( 2)-0.0768144 ( 82)-0.0767478 ( 174)-0.0709094 ( 116)-0.0606639 ( 66) 0.0575322 ( 47)-0.0564426 ( 92)-0.0558805 ( 154) 0.0553577 ( 28) 0.0548395 ( 103) 0.0510634 ( 158)-0.0503553 ( 151) 0.0487825 ( 96) 0.0476974 ( 6)-0.0476621 ( 170) 0.0465541 ( 173) 0.0462676 ( 87)-0.0459462 ( 8) 0.0439589 ( 169) 0.0429894 ( 41)-0.0426305 ( 86)-0.0417931 ( 125)-0.0415591 ( 29) 0.0411469 ( 168)-0.0409198 ( 27) 0.0400330 ( 157) 0.0390971 ( 142)-0.0383601 ( 3)-0.0383246 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.283059D+00 2 -0.268299D-03 0.172790D+01 3 -0.777591D-02 -0.387861D-01 0.263177D+00 4 -0.217655D-01 -0.214311D-01 -0.220632D-01 0.172653D+01 5 -0.222667D-01 0.129425D-01 0.775948D-02 -0.199820D-01 0.113044D+00 6 0.124218D-01 -0.132574D-01 -0.829901D-02 -0.113870D-01 0.649662D-03 6 6 0.188629D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 0.706738D+00 2 0.256847D-03 0.132318D+01 3 0.775929D-02 0.387832D-01 0.602827D+00 4 0.217588D-01 0.214297D-01 0.220615D-01 0.137829D+01 5 0.222711D-01 -0.129429D-01 -0.776430D-02 0.199821D-01 0.212461D+00 6 -0.124129D-01 0.132625D-01 0.830136D-02 0.113882D-01 -0.648911D-03 6 6 0.177650D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 -0.930487D-02 2 0.741820D+00 -0.469366D-03 3 -0.931133D-02 0.429183D+00 0.419884D-02 4 -0.436326D+00 0.496480D-01 0.702291D+00 0.688206D-02 5 0.148082D-02 -0.107000D+00 -0.937425D-03 0.113852D+00 -0.173214D-02 6 0.417335D-01 -0.424270D-02 0.154632D+00 0.122721D-02 0.269432D-03 6 6 0.425472D-03 Density Matrix for State 1 1 2 3 4 5 1 0.283059D+00 2 -0.268299D-03 0.172790D+01 3 -0.777591D-02 -0.387861D-01 0.263177D+00 4 -0.217655D-01 -0.214311D-01 -0.220632D-01 0.172653D+01 5 -0.222667D-01 0.129425D-01 0.775948D-02 -0.199820D-01 0.113044D+00 6 0.124218D-01 -0.132574D-01 -0.829901D-02 -0.113870D-01 0.649662D-03 6 6 0.188629D+01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.494899D+00 2 -0.572577D-05 0.152554D+01 3 -0.830905D-05 -0.144896D-05 0.433002D+00 4 -0.337656D-05 -0.687154D-06 -0.849944D-06 0.155241D+01 5 0.223407D-05 -0.218461D-06 -0.240959D-05 0.546879D-07 0.162753D+00 6 0.444194D-05 0.258015D-05 0.117554D-05 0.589153D-06 0.375466D-06 6 6 0.183140D+01 MCSCF converged. Leave Link 510 at Wed Apr 1 13:09:37 2009, MaxMem= 157286400 cpu: 1.2 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 36 NBasis= 36 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 36 NOA= 21 NOB= 21 NVA= 15 NVB= 15 Leave Link 801 at Wed Apr 1 13:09:38 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Not using compressed storage, NAtomX= 12. Will process 12 centers per pass. Leave Link 1101 at Wed Apr 1 13:09:40 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l1003.exe) Gradient Difference/Derivative Coupling Calculation CP-MCSCF equations will not be solved NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 6 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 12. State 2 State 1 Energy difference= -0.1133460 Derivative Coupling 0.0000267333 0.0006822362 -0.0005918159 0.0769013435 0.0026421687 0.0064770767 0.0928975251 0.0000123310 -0.0011108371 -0.0343965819 0.0675768767 -0.0063102369 -0.0419952679 -0.0745045390 0.0108182200 -0.0479001982 0.0783929077 -0.0068194736 -0.0457930366 -0.0759256798 -0.0024861978 0.0001314418 0.0004770772 -0.0008994280 0.0003361823 -0.0005823964 0.0028158435 -0.0002170747 0.0008098989 0.0023906484 -0.0007241157 0.0002951532 -0.0019958664 0.0007330490 0.0001239655 -0.0022879330 Unscaled Gradient Difference -0.0005926104 0.0016777171 0.0012412891 -0.0035304015 -0.0291720884 0.0348148519 0.0123441656 0.0198253223 -0.0001938414 -0.0276294606 -0.0194098001 -0.0403904418 0.0337119160 -0.0180102778 0.0009607226 0.0124910913 0.0272095112 -0.0061565399 -0.0257146677 0.0183669256 0.0115350174 0.0007331804 0.0004180768 0.0012073166 -0.0019172533 -0.0000123117 -0.0060582390 -0.0005746543 -0.0000163214 0.0018854241 0.0005596011 -0.0006149629 0.0021885763 0.0001190934 -0.0002617907 -0.0010341360 Gradient of iOther State 0.0022632793 -0.0050417107 -0.0045233216 -0.0037028688 0.0808382374 -0.0955218010 -0.0109882317 -0.0591598524 0.0005831354 0.0751104039 0.0327894651 0.1156294799 -0.0708617640 0.0361350445 -0.0024535070 -0.0528593438 -0.0523494118 0.0159307767 0.0618469319 -0.0422984370 -0.0297315803 -0.0031317142 0.0009677424 -0.0075171242 0.0027612264 -0.0006815078 0.0164075513 0.0040201844 0.0016843192 -0.0048622055 -0.0038168470 0.0036383918 -0.0060546687 -0.0006412563 0.0034777192 0.0021132650 Gradient of iVec State. 0.0016706688 -0.0033639936 -0.0032820325 -0.0072332703 0.0516661490 -0.0607069491 0.0013559338 -0.0393345301 0.0003892940 0.0474809433 0.0133796649 0.0752390381 -0.0371498480 0.0181247667 -0.0014927844 -0.0403682524 -0.0251399005 0.0097742368 0.0361322641 -0.0239315114 -0.0181965629 -0.0023985338 0.0013858192 -0.0063098076 0.0008439731 -0.0006938195 0.0103493123 0.0034455301 0.0016679978 -0.0029767814 -0.0032572459 0.0030234289 -0.0038660924 -0.0005221629 0.0032159285 0.0010791290 The angle between DerCp and UGrDif has cos= 0.109 and it is: 1.462 rad or : 83.75 degrees. The length**2 of DerCp is:0.0442 and GrDif is:0.0090 But the length of DerCp is:0.2102 and GrDif is:0.0948 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.2102) and UGrDif(L=0.0948) is 83.75 degs Angle of Force (L=0.1503) and UGrDif(L=0.0948) is 161.25 degs Angle of Force (L=0.1503) and DerCp (L=0.2102) is 92.82 degs Angle of UGrDif(L=0.0948) and DerCp (L=0.2102) is 83.75 degs Angle of UGrDif(L=0.0948) and Force (L=0.0476) is 90.00 degs Angle of Dercpl(L=0.2102) and Force (L=0.0476) is 90.00 degs Projected Gradient of iVec State. 0.0007741651 -0.0008554509 -0.0013833386 -0.0155626155 0.0074828351 -0.0083522768 0.0163908854 -0.0093780000 0.0001396494 0.0070709998 -0.0185810921 0.0144528857 0.0154258755 -0.0061882226 -0.0004623764 -0.0196282567 0.0129221472 0.0007369788 -0.0009405280 0.0067785367 -0.0006697808 -0.0012957818 0.0019989746 -0.0044504684 -0.0020661802 -0.0006897430 0.0010853671 0.0025856533 0.0016117958 -0.0002209135 -0.0023834629 0.0020826964 -0.0004813246 -0.0003707540 0.0028155228 -0.0003944019 Projected Ivec Gradient: RMS= 0.00794 MAX= 0.01963 SCoeff= 2.392466656937848 Scaled Projected Gradient of iVec State. -0.0006436356 0.0031584314 0.0015864041 -0.0240089833 -0.0623104138 0.0749410956 0.0459238899 0.0380534225 -0.0003241096 -0.0590315633 -0.0650183917 -0.0821798996 0.0960805106 -0.0492772117 0.0018361203 0.0102562628 0.0780199955 -0.0139923376 -0.0624620131 0.0507207939 0.0269273639 0.0004583279 0.0029992094 -0.0015620037 -0.0066531449 -0.0007191983 -0.0134087677 0.0012108120 0.0015727474 0.0042899007 -0.0010446360 0.0006114181 0.0047547712 -0.0000858270 0.0021891973 -0.0028685378 Leave Link 1003 at Wed Apr 1 13:09:42 2009, MaxMem= 157286400 cpu: 1.7 (Enter /apps/gaussian/g03_e01/g03/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000643636 -0.003158431 -0.001586404 2 6 0.024008983 0.062310414 -0.074941096 3 6 -0.045923890 -0.038053423 0.000324110 4 6 0.059031563 0.065018392 0.082179900 5 6 -0.096080511 0.049277212 -0.001836120 6 6 -0.010256263 -0.078019995 0.013992338 7 6 0.062462013 -0.050720794 -0.026927364 8 1 -0.000458328 -0.002999209 0.001562004 9 1 0.006653145 0.000719198 0.013408768 10 1 -0.001210812 -0.001572747 -0.004289901 11 1 0.001044636 -0.000611418 -0.004754771 12 1 0.000085827 -0.002189197 0.002868538 ------------------------------------------------------------------- Cartesian Forces: Max 0.096080511 RMS 0.038606614 Leave Link 716 at Wed Apr 1 13:09:44 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.092182206 RMS 0.026268469 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- 0.01254 0.01572 0.02063 0.02076 0.02105 Eigenvalues --- 0.02141 0.02159 0.02232 0.03029 0.11189 Eigenvalues --- 0.13988 0.15510 0.15749 0.15837 0.15990 Eigenvalues --- 0.19867 0.20510 0.21982 0.24350 0.34362 Eigenvalues --- 0.34363 0.34400 0.36544 0.36545 0.36552 Eigenvalues --- 0.38394 0.40905 0.44446 0.62014 1.02577 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 Angle between quadratic step and forces= 61.98 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.059 Iteration 1 RMS(Cart)= 0.04217294 RMS(Int)= 0.00177556 Iteration 2 RMS(Cart)= 0.00216714 RMS(Int)= 0.00056773 Iteration 3 RMS(Cart)= 0.00000318 RMS(Int)= 0.00056772 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04551 -0.00279 0.00000 -0.00244 -0.00244 2.04307 R2 3.01258 0.08013 0.00000 0.04042 0.04011 3.05269 R3 2.89664 0.09218 0.00000 0.05753 0.05745 2.95409 R4 2.77435 0.01938 0.00000 0.01759 0.01791 2.79225 R5 2.80017 0.07250 0.00000 0.02785 0.02794 2.82811 R6 2.04014 0.00220 0.00000 0.00179 0.00179 2.04193 R7 2.88890 0.08855 0.00000 0.05480 0.05459 2.94349 R8 2.05597 -0.00200 0.00000 -0.00143 -0.00143 2.05454 R9 2.83052 0.08689 0.00000 0.03752 0.03776 2.86828 R10 2.05154 -0.00170 0.00000 -0.00150 -0.00150 2.05003 R11 2.03801 0.00170 0.00000 0.00142 0.00142 2.03942 R12 2.03902 0.00130 0.00000 0.00111 0.00111 2.04014 A1 2.08890 -0.00231 0.00000 -0.00967 -0.00996 2.07893 A2 2.09867 0.00155 0.00000 -0.00280 -0.00317 2.09550 A3 1.97690 -0.00340 0.00000 -0.02400 -0.02650 1.95040 A4 2.10607 0.00939 0.00000 0.00256 0.00184 2.10791 A5 2.08812 -0.00458 0.00000 -0.00091 -0.00066 2.08745 A6 2.08828 -0.00487 0.00000 -0.00247 -0.00222 2.08605 A7 1.91802 -0.01493 0.00000 -0.04166 -0.04382 1.87420 A8 1.99110 0.00406 0.00000 0.00025 0.00033 1.99144 A9 2.03871 0.00150 0.00000 -0.00361 -0.00357 2.03515 A10 2.06786 -0.00725 0.00000 -0.01974 -0.02106 2.04680 A11 2.10952 0.00095 0.00000 0.00226 0.00233 2.11186 A12 2.07610 0.00557 0.00000 0.00623 0.00625 2.08236 A13 2.08634 0.00305 0.00000 -0.00235 -0.00286 2.08348 A14 2.09693 -0.00174 0.00000 0.00144 0.00166 2.09860 A15 2.08897 -0.00166 0.00000 -0.00022 0.00003 2.08900 A16 2.07735 0.00066 0.00000 -0.01129 -0.01245 2.06490 A17 2.09557 -0.00136 0.00000 0.00248 0.00305 2.09863 A18 2.09704 0.00017 0.00000 0.00651 0.00701 2.10405 D1 -2.77196 0.00276 0.00000 0.04456 0.04448 -2.72748 D2 -0.44364 -0.00565 0.00000 -0.00027 0.00000 -0.44364 D3 0.87243 0.01043 0.00000 0.11668 0.11606 0.98848 D4 -3.08244 0.00202 0.00000 0.07185 0.07158 -3.01086 D5 3.08660 -0.00273 0.00000 -0.01544 -0.01538 3.07122 D6 -0.31709 -0.00505 0.00000 -0.06326 -0.06331 -0.38040 D7 -0.56089 -0.01169 0.00000 -0.09024 -0.08998 -0.65087 D8 2.31860 -0.01401 0.00000 -0.13806 -0.13790 2.18069 D9 0.20214 0.00406 0.00000 0.02988 0.02974 0.23187 D10 -3.09835 0.00138 0.00000 0.02167 0.02156 -3.07679 D11 -2.98041 0.00216 0.00000 0.00649 0.00646 -2.97395 D12 0.00229 -0.00052 0.00000 -0.00172 -0.00172 0.00056 D13 0.17006 0.00336 0.00000 0.01082 0.01084 0.18090 D14 3.13790 -0.00005 0.00000 -0.00348 -0.00327 3.13463 D15 -2.93058 0.00525 0.00000 0.03417 0.03407 -2.89651 D16 0.03727 0.00185 0.00000 0.01988 0.01995 0.05722 D17 -0.69330 -0.01067 0.00000 -0.08025 -0.07968 -0.77298 D18 2.62219 -0.00711 0.00000 -0.06552 -0.06511 2.55709 D19 -2.99706 -0.00302 0.00000 -0.03531 -0.03520 -3.03227 D20 0.31843 0.00054 0.00000 -0.02058 -0.02063 0.29780 D21 0.01543 -0.00020 0.00000 0.01249 0.01238 0.02782 D22 -2.96800 0.00248 0.00000 0.02051 0.02037 -2.94763 D23 -2.86916 0.00273 0.00000 0.05989 0.05997 -2.80919 D24 0.43059 0.00541 0.00000 0.06791 0.06796 0.49855 Item Value Threshold Converged? Maximum Force 0.092182 0.000450 NO RMS Force 0.026268 0.000300 NO Maximum Displacement 0.155405 0.001800 NO RMS Displacement 0.042785 0.001200 NO Predicted change in Energy=-2.637851D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 1 13:09:45 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 0.059795 2.493425 -0.776009 2 6 0 0.034838 1.438553 -0.540427 3 6 0 -0.011706 -1.479766 -0.042071 4 6 0 1.255087 0.791170 0.297094 5 6 0 -1.325633 0.740831 -0.214839 6 6 0 -1.300526 -0.759337 0.014660 7 6 0 1.284723 -0.732281 -0.026064 8 1 0 2.195288 1.328170 0.198643 9 1 0 -2.181539 1.315491 0.122875 10 1 0 -2.228420 -1.308325 0.062965 11 1 0 2.221543 -1.267675 -0.061380 12 1 0 -0.003450 -2.560256 -0.035447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.081147 0.000000 3 C 4.041043 2.960931 0.000000 4 C 2.340502 1.615412 2.622394 0.000000 5 C 2.303456 1.563235 2.585982 2.631488 0.000000 6 C 3.613322 2.630977 1.477597 3.002499 1.517829 7 C 3.531013 2.557206 1.496569 1.557630 3.003274 8 H 2.620706 2.286035 3.579564 1.087217 3.593442 9 H 2.686838 2.316773 3.542434 3.480756 1.084831 10 H 4.515873 3.609952 2.225812 4.074005 2.256378 11 H 4.396558 3.512098 2.243381 2.302473 4.079228 12 H 5.108045 4.030749 1.080541 3.595351 3.560551 6 7 8 9 10 6 C 0.000000 7 C 2.585712 0.000000 8 H 4.075814 2.263865 0.000000 9 H 2.256724 4.028713 4.377501 0.000000 10 H 1.079216 3.561169 5.151573 2.624919 0.000000 11 H 3.559376 1.079595 2.608968 5.108211 4.451885 12 H 2.219961 2.236284 4.473154 4.448657 2.554898 11 12 11 H 0.000000 12 H 2.573330 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): 4.9389138 4.8197677 2.5343766 Leave Link 202 at Wed Apr 1 13:09:46 2009, MaxMem= 157286400 cpu: 0.0 (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 189.4583651033 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 13:09:47 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.305D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Wed Apr 1 13:09:48 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 1 13:09:50 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69D-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= -228.087508111022 Leave Link 401 at Wed Apr 1 13:09:51 2009, MaxMem= 157286400 cpu: 0.2 (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 13:09:54 2009, MaxMem= 157286400 cpu: 1.4 (Enter /apps/gaussian/g03_e01/g03/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. 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-06 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. State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000589 CU -0.000215 UV -0.001209 TOTAL -227.755871 ITN= 1 MaxIt= 64 E= -227.7538590686 DE=-2.28D+02 Acc= 1.00D-06 Lan= 0 ITN= 2 MaxIt= 64 E= -227.7566503334 DE=-2.79D-03 Acc= 1.00D-06 Lan= 0 ITN= 3 MaxIt= 64 E= -227.7577219607 DE=-1.07D-03 Acc= 1.00D-06 Lan= 0 ITN= 4 MaxIt= 64 E= -227.7580063930 DE=-2.84D-04 Acc= 1.00D-06 Lan= 0 ITN= 5 MaxIt= 64 E= -227.7581087811 DE=-1.02D-04 Acc= 1.00D-06 Lan= 0 ITN= 6 MaxIt= 64 E= -227.7581519696 DE=-4.32D-05 Acc= 1.00D-06 Lan= 0 ITN= 7 MaxIt= 64 E= -227.7581721990 DE=-2.02D-05 Acc= 1.00D-06 Lan= 0 ITN= 8 MaxIt= 64 E= -227.7581823197 DE=-1.01D-05 Acc= 1.00D-06 Lan= 0 ITN= 9 MaxIt= 64 E= -227.7581875829 DE=-5.26D-06 Acc= 1.00D-06 Lan= 0 ITN= 10 MaxIt= 64 E= -227.7581903793 DE=-2.80D-06 Acc= 1.00D-06 Lan= 0 ITN= 11 MaxIt= 64 E= -227.7581918816 DE=-1.50D-06 Acc= 1.00D-06 Lan= 0 ITN= 12 MaxIt= 64 E= -227.7581926924 DE=-8.11D-07 Acc= 1.00D-06 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.8574715880 ( 135) 0.8102549 ( 40)-0.2081610 ( 107) 0.2032954 ( 158)-0.1906610 ( 76) 0.1666817 ( 140)-0.1648116 ( 141) 0.1506165 ( 137) 0.1441659 ( 73) 0.1386342 ( 75) 0.1331929 ( 103)-0.1016278 ( 98)-0.0961057 ( 69) 0.0889730 ( 110)-0.0834502 ( 116)-0.0682017 ( 43) 0.0665097 ( 101)-0.0661578 ( 109)-0.0554518 ( 29)-0.0463647 ( 35) 0.0446240 ( 70) 0.0418772 ( 175)-0.0377780 ( 133) 0.0368108 ( 136)-0.0364142 ( 161) 0.0361176 ( 63)-0.0345288 ( 14) 0.0338874 ( 162)-0.0324255 ( 149)-0.0297902 ( 99)-0.0297771 ( 134)-0.0293257 ( 78) 0.0282071 ( 120)-0.0281035 ( 37)-0.0270503 ( 3)-0.0268467 ( 34)-0.0266984 ( 160) 0.0259476 ( 104)-0.0257922 ( 163) 0.0236941 ( 154) 0.0223236 ( 31)-0.0221076 ( 66)-0.0218829 ( 28)-0.0212770 ( 15)-0.0212676 ( 42) 0.0201413 ( 57) 0.0201215 ( 122) 0.0200745 ( 113)-0.0199982 ( 96)-0.0199701 ( 72)-0.0196382 ( ( 2) EIGENVALUE -227.7581931302 ( 124) 0.4942148 ( 120) 0.4195204 ( 93) 0.2699311 ( 149) 0.2551094 ( 76)-0.2108222 ( 141) 0.2051460 ( 73) 0.1865294 ( 74)-0.1414504 ( 137)-0.1404071 ( 147) 0.1363286 ( 75) 0.1145221 ( 62)-0.1124870 ( 139)-0.1116370 ( 172)-0.1048379 ( 140) 0.1010606 ( 36) 0.0967483 ( 15) 0.0899359 ( 82)-0.0832328 ( 143) 0.0725845 ( 19)-0.0715991 ( 156)-0.0715033 ( 2)-0.0697831 ( 47)-0.0686031 ( 163)-0.0685766 ( 39)-0.0672830 ( 40) 0.0661242 ( 165) 0.0657616 ( 174)-0.0649128 ( 66) 0.0639299 ( 102)-0.0638437 ( 154) 0.0636472 ( 86)-0.0610818 ( 113)-0.0568333 ( 28) 0.0558259 ( 96) 0.0527224 ( 87)-0.0524753 ( 125)-0.0512539 ( 92)-0.0492490 ( 169) 0.0490616 ( 90)-0.0489991 ( 151) 0.0486511 ( 116)-0.0484978 ( 157) 0.0482053 ( 97) 0.0462329 ( 27) 0.0461001 ( 107) 0.0457737 ( 88)-0.0448744 ( 21) 0.0437848 ( 109)-0.0435849 ( 131) 0.0435182 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.318435D+00 2 -0.200537D-01 0.168883D+01 3 -0.115287D-01 -0.648418D-01 0.301569D+00 4 -0.682086D-02 -0.238441D-01 -0.684663D-01 0.169123D+01 5 -0.317449D-01 0.243784D-01 0.869228D-02 -0.244774D-01 0.126747D+00 6 0.137708D-01 -0.166259D-01 -0.181381D-01 -0.173208D-01 0.132037D-02 6 6 0.187319D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 0.736634D+00 2 0.200440D-01 0.129249D+01 3 0.115210D-01 0.648413D-01 0.615525D+00 4 0.682102D-02 0.238470D-01 0.684664D-01 0.136394D+01 5 0.317498D-01 -0.243794D-01 -0.869437D-02 0.244777D-01 0.217183D+00 6 -0.137668D-01 0.166301D-01 0.181398D-01 0.173230D-01 -0.132028D-02 6 6 0.177422D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 -0.921518D-02 2 0.715953D+00 -0.585033D-02 3 -0.196223D-01 0.398600D+00 -0.194853D-02 4 -0.404678D+00 0.511163D-01 0.670875D+00 0.185438D-01 5 0.212640D-02 -0.127909D+00 -0.655513D-03 0.118731D+00 -0.400154D-02 6 0.374509D-01 -0.167141D-02 0.172868D+00 0.306177D-02 0.685166D-03 6 6 0.247175D-02 Density Matrix for State 1 1 2 3 4 5 1 0.318435D+00 2 -0.200537D-01 0.168883D+01 3 -0.115287D-01 -0.648418D-01 0.301569D+00 4 -0.682086D-02 -0.238441D-01 -0.684663D-01 0.169123D+01 5 -0.317449D-01 0.243784D-01 0.869228D-02 -0.244774D-01 0.126747D+00 6 0.137708D-01 -0.166259D-01 -0.181381D-01 -0.173208D-01 0.132037D-02 6 6 0.187319D+01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.527534D+00 2 -0.484359D-05 0.149066D+01 3 -0.383782D-05 -0.243996D-06 0.458547D+00 4 0.817575D-07 0.145282D-05 0.202189D-07 0.152759D+01 5 0.240875D-05 -0.512790D-06 -0.104692D-05 0.187519D-06 0.171965D+00 6 0.198847D-05 0.212494D-05 0.865042D-06 0.109873D-05 0.408093D-07 6 6 0.182371D+01 MCSCF converged. Leave Link 510 at Wed Apr 1 13:09:56 2009, MaxMem= 157286400 cpu: 1.3 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 36 NBasis= 36 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 36 NOA= 21 NOB= 21 NVA= 15 NVB= 15 Leave Link 801 at Wed Apr 1 13:09:57 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Not using compressed storage, NAtomX= 12. Will process 12 centers per pass. Leave Link 1101 at Wed Apr 1 13:09:59 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1003.exe) Gradient Difference/Derivative Coupling Calculation CP-MCSCF equations will not be solved NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 6 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 12. State 2 State 1 Energy difference= -0.0992785 Derivative Coupling -0.0001504467 0.0007155764 -0.0006796532 0.0672422333 0.0019499508 0.0063646919 0.0850344451 -0.0003464751 -0.0016668888 -0.0301615807 0.0606073235 -0.0055575179 -0.0368799847 -0.0654755421 0.0099547102 -0.0445964395 0.0708097883 -0.0052465778 -0.0412613890 -0.0694257994 -0.0030986277 0.0003620081 0.0002903446 -0.0007553460 0.0005871277 -0.0005883197 0.0029399222 -0.0001274485 0.0007584757 0.0024293281 -0.0006976265 0.0005607451 -0.0022974904 0.0006491015 0.0001439319 -0.0023865507 Unscaled Gradient Difference -0.0008668725 0.0020201352 0.0015924236 0.0034008819 -0.0236799967 0.0362423607 0.0219121203 0.0151100975 -0.0003552907 -0.0270986930 -0.0120678077 -0.0412725064 0.0270413031 -0.0257657207 0.0015525750 0.0031602242 0.0351367078 -0.0063374501 -0.0264574586 0.0096230191 0.0113118830 0.0010348292 0.0003164820 0.0003300262 -0.0022739242 -0.0000250757 -0.0061957277 -0.0004610403 0.0001467199 0.0022143206 0.0004184529 -0.0006526498 0.0022858393 0.0001901771 -0.0001619110 -0.0013684536 Gradient of iOther State 0.0035421602 -0.0076916270 -0.0040439693 0.0011987917 0.0802327323 -0.1098548109 -0.0172153699 -0.0651849019 -0.0012061631 0.0759757304 0.0431692214 0.1281282485 -0.0805591248 0.0493870282 0.0014689276 -0.0549521374 -0.0633483898 0.0184538902 0.0725052356 -0.0438211561 -0.0339931607 -0.0044616365 0.0004935195 -0.0060629758 0.0046794602 -0.0013340402 0.0160725090 0.0035081043 0.0014851636 -0.0049234622 -0.0035867284 0.0037670941 -0.0067847460 -0.0006344854 0.0028453558 0.0027457128 Gradient of iVec State. 0.0026752876 -0.0056714918 -0.0024515457 0.0045996736 0.0565527356 -0.0736124502 0.0046967504 -0.0500748043 -0.0015614538 0.0488770374 0.0311014137 0.0868557421 -0.0535178218 0.0236213076 0.0030215026 -0.0517919132 -0.0282116819 0.0121164401 0.0460477770 -0.0341981369 -0.0226812777 -0.0034268073 0.0008100015 -0.0057329496 0.0024055360 -0.0013591159 0.0098767813 0.0030470640 0.0016318835 -0.0027091416 -0.0031682755 0.0031144443 -0.0044989066 -0.0004443083 0.0026834448 0.0013772592 The angle between DerCp and UGrDif has cos= 0.340 and it is: 1.224 rad or : 70.13 degrees. The length**2 of DerCp is:0.0358 and GrDif is:0.0088 But the length of DerCp is:0.1891 and GrDif is:0.0941 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.1891) and UGrDif(L=0.0941) is 70.13 degs Angle of Force (L=0.1822) and UGrDif(L=0.0941) is 151.99 degs Angle of Force (L=0.1822) and DerCp (L=0.1891) is 87.36 degs Angle of UGrDif(L=0.0941) and DerCp (L=0.1891) is 70.13 degs Angle of UGrDif(L=0.0941) and Force (L=0.0531) is 90.00 degs Angle of Dercpl(L=0.1891) and Force (L=0.0531) is 90.00 degs Projected Gradient of iVec State. 0.0010259966 -0.0019656773 0.0009387097 -0.0140666639 0.0092144389 -0.0046868048 0.0157509959 -0.0202070375 -0.0016320346 0.0069210174 -0.0155054886 0.0077262146 0.0136089435 -0.0023932703 0.0023227490 -0.0287536446 0.0142335350 0.0016228248 0.0095398457 0.0109231042 0.0007494274 -0.0015267600 0.0013233480 -0.0047985816 -0.0022910373 -0.0011865898 -0.0034253321 0.0021877888 0.0016345849 0.0007325204 -0.0020816494 0.0016185347 0.0008661528 -0.0003148329 0.0023105177 -0.0004158455 Projected Ivec Gradient: RMS= 0.00886 MAX= 0.02875 SCoeff= 2.111148307246332 Scaled Projected Gradient of iVec State. -0.0008040999 0.0022991277 0.0043005521 -0.0068868978 -0.0407775460 0.0718261936 0.0620107317 0.0116926194 -0.0023821059 -0.0502883424 -0.0409824205 -0.0794061675 0.0706971447 -0.0567885278 0.0056004651 -0.0220819426 0.0884123362 -0.0117564723 -0.0463157732 0.0312387248 0.0246304901 0.0006579178 0.0019914885 -0.0041018474 -0.0070916285 -0.0012395283 -0.0165054321 0.0012144643 0.0019443324 0.0054072796 -0.0011982333 0.0002406941 0.0056918986 0.0000866592 0.0019686995 -0.0033048540 Leave Link 1003 at Wed Apr 1 13:10:02 2009, MaxMem= 157286400 cpu: 1.7 (Enter /apps/gaussian/g03_e01/g03/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000804100 -0.002299128 -0.004300552 2 6 0.006886898 0.040777546 -0.071826194 3 6 -0.062010732 -0.011692619 0.002382106 4 6 0.050288342 0.040982421 0.079406167 5 6 -0.070697145 0.056788528 -0.005600465 6 6 0.022081943 -0.088412336 0.011756472 7 6 0.046315773 -0.031238725 -0.024630490 8 1 -0.000657918 -0.001991489 0.004101847 9 1 0.007091628 0.001239528 0.016505432 10 1 -0.001214464 -0.001944332 -0.005407280 11 1 0.001198233 -0.000240694 -0.005691899 12 1 -0.000086659 -0.001968700 0.003304854 ------------------------------------------------------------------- Cartesian Forces: Max 0.088412336 RMS 0.034257401 Leave Link 716 at Wed Apr 1 13:10:03 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.079151268 RMS 0.021207109 Search for a local minimum. Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- 0.01150 0.01788 0.02074 0.02087 0.02137 Eigenvalues --- 0.02145 0.02273 0.02377 0.03683 0.10549 Eigenvalues --- 0.13408 0.15295 0.15698 0.15817 0.15978 Eigenvalues --- 0.19531 0.20148 0.22027 0.29700 0.34362 Eigenvalues --- 0.34365 0.34537 0.36544 0.36546 0.36615 Eigenvalues --- 0.37758 0.40823 0.44405 0.59695 2.07241 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 Angle between quadratic step and forces= 63.69 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.067 Iteration 1 RMS(Cart)= 0.04553294 RMS(Int)= 0.00163129 Iteration 2 RMS(Cart)= 0.00212664 RMS(Int)= 0.00053545 Iteration 3 RMS(Cart)= 0.00000258 RMS(Int)= 0.00053545 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04307 -0.00131 0.00000 -0.00365 -0.00365 2.03942 R2 3.05269 0.07301 0.00000 0.02786 0.02747 3.08016 R3 2.95409 0.06226 0.00000 0.04008 0.03994 2.99403 R4 2.79225 -0.01760 0.00000 0.00040 0.00078 2.79303 R5 2.82811 0.05482 0.00000 0.02431 0.02447 2.85258 R6 2.04193 0.00198 0.00000 0.00212 0.00212 2.04405 R7 2.94349 0.06121 0.00000 0.03943 0.03924 2.98273 R8 2.05454 -0.00186 0.00000 -0.00276 -0.00276 2.05178 R9 2.86828 0.07915 0.00000 0.03871 0.03896 2.90724 R10 2.05003 0.00019 0.00000 -0.00141 -0.00141 2.04862 R11 2.03942 0.00179 0.00000 0.00191 0.00191 2.04133 R12 2.04014 0.00134 0.00000 0.00196 0.00196 2.04210 A1 2.07893 -0.00089 0.00000 -0.00651 -0.00613 2.07281 A2 2.09550 0.00276 0.00000 0.00289 0.00310 2.09860 A3 1.95040 -0.00729 0.00000 -0.02583 -0.02806 1.92233 A4 2.10791 0.01009 0.00000 0.00125 0.00067 2.10858 A5 2.08745 -0.00506 0.00000 -0.00111 -0.00090 2.08655 A6 2.08605 -0.00515 0.00000 -0.00127 -0.00105 2.08500 A7 1.87420 -0.01735 0.00000 -0.04144 -0.04329 1.83091 A8 1.99144 0.00417 0.00000 0.01257 0.01334 2.00478 A9 2.03515 0.00264 0.00000 0.00820 0.00885 2.04400 A10 2.04680 -0.00762 0.00000 -0.02191 -0.02324 2.02357 A11 2.11186 0.00115 0.00000 0.00167 0.00186 2.11372 A12 2.08236 0.00555 0.00000 0.00820 0.00828 2.09064 A13 2.08348 0.00324 0.00000 -0.00309 -0.00353 2.07995 A14 2.09860 -0.00187 0.00000 0.00153 0.00174 2.10034 A15 2.08900 -0.00178 0.00000 0.00105 0.00129 2.09028 A16 2.06490 0.00161 0.00000 -0.01137 -0.01240 2.05250 A17 2.09863 -0.00183 0.00000 0.00302 0.00355 2.10218 A18 2.10405 -0.00051 0.00000 0.00603 0.00647 2.11052 D1 -2.72748 0.00358 0.00000 0.05852 0.05855 -2.66893 D2 -0.44364 -0.00446 0.00000 0.04399 0.04409 -0.39955 D3 0.98848 0.01155 0.00000 0.10562 0.10522 1.09371 D4 -3.01086 0.00351 0.00000 0.09109 0.09076 -2.92010 D5 3.07122 -0.00378 0.00000 -0.03642 -0.03618 3.03504 D6 -0.38040 -0.00608 0.00000 -0.07810 -0.07804 -0.45844 D7 -0.65087 -0.01322 0.00000 -0.08763 -0.08728 -0.73816 D8 2.18069 -0.01552 0.00000 -0.12931 -0.12914 2.05155 D9 0.23187 0.00537 0.00000 0.02071 0.02047 0.25235 D10 -3.07679 0.00238 0.00000 0.01737 0.01721 -3.05958 D11 -2.97395 0.00293 0.00000 0.00041 0.00033 -2.97362 D12 0.00056 -0.00006 0.00000 -0.00293 -0.00293 -0.00237 D13 0.18090 0.00431 0.00000 0.00988 0.00987 0.19077 D14 3.13463 -0.00010 0.00000 -0.00330 -0.00306 3.13157 D15 -2.89651 0.00674 0.00000 0.03016 0.02999 -2.86652 D16 0.05722 0.00233 0.00000 0.01698 0.01707 0.07429 D17 -0.77298 -0.01240 0.00000 -0.06923 -0.06867 -0.84165 D18 2.55709 -0.00783 0.00000 -0.05566 -0.05534 2.50174 D19 -3.03227 -0.00461 0.00000 -0.05579 -0.05545 -3.08771 D20 0.29780 -0.00004 0.00000 -0.04222 -0.04212 0.25568 D21 0.02782 0.00119 0.00000 0.02004 0.01988 0.04770 D22 -2.94763 0.00418 0.00000 0.02331 0.02308 -2.92456 D23 -2.80919 0.00421 0.00000 0.06206 0.06224 -2.74695 D24 0.49855 0.00720 0.00000 0.06533 0.06543 0.56398 Item Value Threshold Converged? Maximum Force 0.079151 0.000450 NO RMS Force 0.021207 0.000300 NO Maximum Displacement 0.178569 0.001800 NO RMS Displacement 0.046256 0.001200 NO Predicted change in Energy=-2.001291D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 1 13:10:04 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 0.086141 2.464453 -0.864640 2 6 0 0.044909 1.421326 -0.590977 3 6 0 -0.017456 -1.485707 -0.060254 4 6 0 1.238987 0.804638 0.331307 5 6 0 -1.339228 0.749892 -0.212068 6 6 0 -1.308508 -0.770667 0.019808 7 6 0 1.288309 -0.728588 -0.040323 8 1 0 2.175079 1.353401 0.293138 9 1 0 -2.156811 1.339139 0.187410 10 1 0 -2.235061 -1.322589 0.081235 11 1 0 2.229065 -1.258008 -0.089875 12 1 0 -0.005427 -2.567291 -0.054761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.079215 0.000000 3 C 4.032559 2.955740 0.000000 4 C 2.348260 1.629949 2.641524 0.000000 5 C 2.323197 1.584370 2.601544 2.635421 0.000000 6 C 3.632257 2.647570 1.478008 3.011370 1.538444 7 C 3.510016 2.543893 1.509519 1.578393 3.019826 8 H 2.634112 2.307357 3.604529 1.085755 3.601362 9 H 2.721024 2.336709 3.552173 3.440616 1.084083 10 H 4.541404 3.630317 2.228093 4.081255 2.276779 11 H 4.364527 3.492917 2.258225 2.326404 4.096255 12 H 5.097326 4.024814 1.081665 3.614903 3.578753 6 7 8 9 10 6 C 0.000000 7 C 2.597853 0.000000 8 H 4.089223 2.287408 0.000000 9 H 2.280129 4.024451 4.333203 0.000000 10 H 1.080228 3.575156 5.162863 2.664994 0.000000 11 H 3.572667 1.080631 2.639899 5.104700 4.467870 12 H 2.220684 2.248285 4.499718 4.466240 2.557156 11 12 11 H 0.000000 12 H 2.590059 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): 4.8961309 4.7410479 2.5293113 Leave Link 202 at Wed Apr 1 13:10:05 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 188.4164743213 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 13:10:07 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.346D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Wed Apr 1 13:10:08 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 1 13:10:09 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69D-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= -228.054606404165 Leave Link 401 at Wed Apr 1 13:10:10 2009, MaxMem= 157286400 cpu: 0.2 (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 13:10:13 2009, MaxMem= 157286400 cpu: 1.4 (Enter /apps/gaussian/g03_e01/g03/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. 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-06 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. State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000633 CU -0.000205 UV -0.001067 TOTAL -227.739671 ITN= 1 MaxIt= 64 E= -227.7377651347 DE=-2.28D+02 Acc= 1.00D-06 Lan= 0 ITN= 2 MaxIt= 64 E= -227.7407148998 DE=-2.95D-03 Acc= 1.00D-06 Lan= 0 ITN= 3 MaxIt= 64 E= -227.7416211478 DE=-9.06D-04 Acc= 1.00D-06 Lan= 0 ITN= 4 MaxIt= 64 E= -227.7419189292 DE=-2.98D-04 Acc= 1.00D-06 Lan= 0 ITN= 5 MaxIt= 64 E= -227.7420324106 DE=-1.13D-04 Acc= 1.00D-06 Lan= 0 ITN= 6 MaxIt= 64 E= -227.7420820410 DE=-4.96D-05 Acc= 1.00D-06 Lan= 0 ITN= 7 MaxIt= 64 E= -227.7421058456 DE=-2.38D-05 Acc= 1.00D-06 Lan= 0 ITN= 8 MaxIt= 64 E= -227.7421179495 DE=-1.21D-05 Acc= 1.00D-06 Lan= 0 ITN= 9 MaxIt= 64 E= -227.7421243254 DE=-6.38D-06 Acc= 1.00D-06 Lan= 0 ITN= 10 MaxIt= 64 E= -227.7421277487 DE=-3.42D-06 Acc= 1.00D-06 Lan= 0 ITN= 11 MaxIt= 64 E= -227.7421296054 DE=-1.86D-06 Acc= 1.00D-06 Lan= 0 ITN= 12 MaxIt= 64 E= -227.7421306171 DE=-1.01D-06 Acc= 1.00D-06 Lan= 0 ITN= 13 MaxIt= 64 E= -227.7421311688 DE=-5.52D-07 Acc= 1.00D-06 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.8293058020 ( 135) 0.7877318 ( 40)-0.2257523 ( 107) 0.2107890 ( 158)-0.2102524 ( 140)-0.1777246 ( 76) 0.1739948 ( 141) 0.1553905 ( 137) 0.1515330 ( 73) 0.1405279 ( 75) 0.1266149 ( 98)-0.1045122 ( 69) 0.1010679 ( 103)-0.0992704 ( 110)-0.0781832 ( 43) 0.0746779 ( 116)-0.0648580 ( 101)-0.0604158 ( 109)-0.0569939 ( 35) 0.0464657 ( 29)-0.0442073 ( 120)-0.0438523 ( 70) 0.0436505 ( 133) 0.0431561 ( 136)-0.0426902 ( 14) 0.0379978 ( 63)-0.0378347 ( 175)-0.0363882 ( 149)-0.0353070 ( 161) 0.0352700 ( 99)-0.0324918 ( 37)-0.0294577 ( 163) 0.0286940 ( 113)-0.0283680 ( 104)-0.0280996 ( 34)-0.0279706 ( 160) 0.0279093 ( 78) 0.0278862 ( 162)-0.0277538 ( 134)-0.0271296 ( 154) 0.0259438 ( 122) 0.0256222 ( 66)-0.0254892 ( 31)-0.0252551 ( 57) 0.0250008 ( 96)-0.0245267 ( 15)-0.0231684 ( 152)-0.0208453 ( 3)-0.0207416 ( 42) 0.0189411 ( 28)-0.0182230 ( ( 2) EIGENVALUE -227.7421314691 ( 124) 0.4981598 ( 120) 0.4021900 ( 93) 0.2504190 ( 149) 0.2386316 ( 141) 0.2069389 ( 76)-0.1856084 ( 73) 0.1704713 ( 113)-0.1560256 ( 74)-0.1449161 ( 137)-0.1338440 ( 75) 0.1306066 ( 40) 0.1213731 ( 140) 0.1150524 ( 62)-0.1120033 ( 107) 0.1098500 ( 110)-0.0999900 ( 147) 0.0970887 ( 163)-0.0939897 ( 165) 0.0875572 ( 101)-0.0870389 ( 82)-0.0857629 ( 15) 0.0853233 ( 86)-0.0827459 ( 139)-0.0819870 ( 47)-0.0799946 ( 154) 0.0698350 ( 172)-0.0696960 ( 90)-0.0665163 ( 156)-0.0651989 ( 19)-0.0636437 ( 2)-0.0613018 ( 125)-0.0608556 ( 66) 0.0604195 ( 174)-0.0569400 ( 115)-0.0566475 ( 157) 0.0557388 ( 160) 0.0554248 ( 97) 0.0552779 ( 87)-0.0552558 ( 96) 0.0544084 ( 109)-0.0534137 ( 169) 0.0533823 ( 28) 0.0516423 ( 88)-0.0515360 ( 83)-0.0512287 ( 122)-0.0507099 ( 27) 0.0489918 ( 143) 0.0488865 ( 21) 0.0481475 ( 131) 0.0470817 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.350625D+00 2 -0.122645D-01 0.164889D+01 3 -0.192792D-01 -0.744726D-01 0.341018D+00 4 -0.193502D-02 -0.246547D-01 -0.999870D-01 0.165871D+01 5 -0.416438D-01 0.340506D-01 0.813420D-02 -0.247101D-01 0.138364D+00 6 0.170693D-01 -0.186934D-01 -0.247661D-01 -0.234759D-01 0.202393D-02 6 6 0.186239D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 0.769072D+00 2 0.122572D-01 0.125719D+01 3 0.192751D-01 0.744718D-01 0.626399D+00 4 0.193544D-02 0.246560D-01 0.999884D-01 0.135324D+01 5 0.416476D-01 -0.340512D-01 -0.813421D-02 0.247107D-01 0.217025D+00 6 -0.170673D-01 0.186953D-01 0.247675D-01 0.234783D-01 -0.202413D-02 6 6 0.177707D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 -0.139906D-02 2 0.691548D+00 -0.158897D-01 3 -0.289553D-01 0.364909D+00 -0.937566D-02 4 -0.367368D+00 0.438726D-01 0.638902D+00 0.285726D-01 5 0.276394D-02 -0.146889D+00 -0.979809D-04 0.115247D+00 -0.548257D-02 6 0.286492D-01 0.100805D-02 0.184121D+00 0.663082D-02 0.100726D-02 6 6 0.357437D-02 Density Matrix for State 1 1 2 3 4 5 1 0.350625D+00 2 -0.122645D-01 0.164889D+01 3 -0.192792D-01 -0.744726D-01 0.341018D+00 4 -0.193502D-02 -0.246547D-01 -0.999870D-01 0.165871D+01 5 -0.416438D-01 0.340506D-01 0.813420D-02 -0.247101D-01 0.138364D+00 6 0.170693D-01 -0.186934D-01 -0.247661D-01 -0.234759D-01 0.202393D-02 6 6 0.186239D+01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.559849D+00 2 -0.362768D-05 0.145304D+01 3 -0.206137D-05 -0.361782D-06 0.483709D+00 4 0.210011D-06 0.669107D-06 0.701446D-06 0.150598D+01 5 0.190464D-05 -0.294451D-06 -0.443379D-08 0.298156D-06 0.177695D+00 6 0.960697D-06 0.911467D-06 0.699971D-06 0.122450D-05 -0.992271D-07 6 6 0.181973D+01 MCSCF converged. Leave Link 510 at Wed Apr 1 13:10:16 2009, MaxMem= 157286400 cpu: 1.4 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 36 NBasis= 36 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 36 NOA= 21 NOB= 21 NVA= 15 NVB= 15 Leave Link 801 at Wed Apr 1 13:10:17 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Not using compressed storage, NAtomX= 12. Will process 12 centers per pass. Leave Link 1101 at Wed Apr 1 13:10:18 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l1003.exe) Gradient Difference/Derivative Coupling Calculation CP-MCSCF equations will not be solved NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 6 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 12. State 2 State 1 Energy difference= -0.0871743 Derivative Coupling -0.0003194280 0.0007142627 -0.0007617196 0.0590127806 0.0009711804 0.0065570263 0.0778806726 -0.0004896304 -0.0021573932 -0.0270976827 0.0550105466 -0.0052017089 -0.0318527591 -0.0573290946 0.0088581187 -0.0413415796 0.0638266089 -0.0036774060 -0.0375235618 -0.0638570427 -0.0034655564 0.0005714319 0.0000973358 -0.0005596796 0.0008120755 -0.0005917612 0.0029365701 -0.0000522176 0.0006893007 0.0024077025 -0.0006529506 0.0008065443 -0.0025350805 0.0005632190 0.0001517496 -0.0024008733 Unscaled Gradient Difference -0.0011969407 0.0024760449 0.0020844792 0.0049995422 -0.0186924186 0.0366944301 0.0252254595 0.0110151798 -0.0009267664 -0.0244384406 -0.0097938718 -0.0413361287 0.0231767710 -0.0283143251 0.0009881390 -0.0024423480 0.0375539418 -0.0055064610 -0.0243818506 0.0060422794 0.0115258531 0.0014999143 0.0002106869 -0.0004869861 -0.0026379044 0.0000260711 -0.0064109389 -0.0003196394 0.0002472577 0.0023686231 0.0003082743 -0.0006942992 0.0025126163 0.0002071623 -0.0000765467 -0.0015068597 Gradient of iOther State 0.0048010908 -0.0107701482 -0.0034431670 0.0051918410 0.0754018953 -0.1214078307 -0.0225175741 -0.0672348428 -0.0024966326 0.0744429161 0.0522151339 0.1367389764 -0.0857162206 0.0611523782 0.0071551530 -0.0535002101 -0.0721617444 0.0193968211 0.0778856200 -0.0435523891 -0.0382360135 -0.0060358363 0.0000690591 -0.0038422143 0.0063644047 -0.0017984363 0.0151223349 0.0028575640 0.0008873956 -0.0047917753 -0.0028780801 0.0038360955 -0.0074051575 -0.0008955154 0.0019556032 0.0032095055 Gradient of iVec State. 0.0036041501 -0.0082941033 -0.0013586878 0.0101913832 0.0567094767 -0.0847134006 0.0027078854 -0.0562196630 -0.0034233990 0.0500044755 0.0424212621 0.0954028477 -0.0625394497 0.0328380531 0.0081432920 -0.0559425581 -0.0346078026 0.0138903602 0.0535037694 -0.0375101098 -0.0267101604 -0.0045359221 0.0002797460 -0.0043292005 0.0037265002 -0.0017723653 0.0087113960 0.0025379247 0.0011346533 -0.0024231523 -0.0025698058 0.0031417963 -0.0048925412 -0.0006883531 0.0018790564 0.0017026458 The angle between DerCp and UGrDif has cos= 0.426 and it is: 1.131 rad or : 64.79 degrees. The length**2 of DerCp is:0.0291 and GrDif is:0.0085 But the length of DerCp is:0.1706 and GrDif is:0.0922 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.1706) and UGrDif(L=0.0922) is 64.79 degs Angle of Force (L=0.2047) and UGrDif(L=0.0922) is 146.89 degs Angle of Force (L=0.2047) and DerCp (L=0.1706) is 87.42 degs Angle of UGrDif(L=0.0922) and DerCp (L=0.1706) is 64.79 degs Angle of UGrDif(L=0.0922) and Force (L=0.0651) is 90.00 degs Angle of Dercpl(L=0.1706) and Force (L=0.0651) is 90.00 degs Projected Gradient of iVec State. 0.0010116835 -0.0029627278 0.0039328331 -0.0129710972 0.0127112449 -0.0033297255 0.0154146995 -0.0303408432 -0.0043050545 0.0091986899 -0.0127504260 0.0024369467 0.0100758388 0.0008438139 0.0052186651 -0.0372532163 0.0150226450 0.0032650110 0.0189736170 0.0141593495 0.0021088148 -0.0013881032 0.0007118484 -0.0051307284 -0.0028804039 -0.0013630616 -0.0079129595 0.0018261170 0.0013028603 0.0016606871 -0.0014688324 0.0010535011 0.0024386948 -0.0005389927 0.0016117955 -0.0003831848 Projected Ivec Gradient: RMS= 0.01085 MAX= 0.03725 SCoeff= 1.890079833656183 Scaled Projected Gradient of iVec State. -0.0012506300 0.0017171947 0.0078726652 -0.0035215632 -0.0226189186 0.0660256769 0.0630928317 -0.0095212739 -0.0060567170 -0.0369919138 -0.0312616256 -0.0756916365 0.0538817862 -0.0526725211 0.0070863268 -0.0418694489 0.0860025930 -0.0071426399 -0.0271100271 0.0255797399 0.0238935972 0.0014468545 0.0011100636 -0.0060511711 -0.0078662539 -0.0013137852 -0.0200301458 0.0012219731 0.0017701971 0.0061375738 -0.0008861693 -0.0002587799 0.0071877403 -0.0001474394 0.0014671161 -0.0032312699 Leave Link 1003 at Wed Apr 1 13:10:21 2009, MaxMem= 157286400 cpu: 1.7 (Enter /apps/gaussian/g03_e01/g03/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001250630 -0.001717195 -0.007872665 2 6 0.003521563 0.022618919 -0.066025677 3 6 -0.063092832 0.009521274 0.006056717 4 6 0.036991914 0.031261626 0.075691637 5 6 -0.053881786 0.052672521 -0.007086327 6 6 0.041869449 -0.086002593 0.007142640 7 6 0.027110027 -0.025579740 -0.023893597 8 1 -0.001446855 -0.001110064 0.006051171 9 1 0.007866254 0.001313785 0.020030146 10 1 -0.001221973 -0.001770197 -0.006137574 11 1 0.000886169 0.000258780 -0.007187740 12 1 0.000147439 -0.001467116 0.003231270 ------------------------------------------------------------------- Cartesian Forces: Max 0.086002593 RMS 0.031016837 Leave Link 716 at Wed Apr 1 13:10:22 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.064711725 RMS 0.017758745 Search for a local minimum. Step number 5 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- 0.00222 0.01869 0.02084 0.02094 0.02153 Eigenvalues --- 0.02192 0.02356 0.02555 0.03665 0.10080 Eigenvalues --- 0.12945 0.15066 0.15646 0.15803 0.15961 Eigenvalues --- 0.19323 0.19727 0.22025 0.33248 0.34364 Eigenvalues --- 0.34381 0.34910 0.36543 0.36546 0.36603 Eigenvalues --- 0.37464 0.40826 0.44378 0.76567 5.79950 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 Angle between quadratic step and forces= 61.46 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.011 Iteration 1 RMS(Cart)= 0.04782074 RMS(Int)= 0.00169243 Iteration 2 RMS(Cart)= 0.00227179 RMS(Int)= 0.00059589 Iteration 3 RMS(Cart)= 0.00000287 RMS(Int)= 0.00059588 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03942 0.00037 0.00000 -0.00323 -0.00323 2.03619 R2 3.08016 0.06015 0.00000 0.01872 0.01830 3.09846 R3 2.99403 0.04320 0.00000 0.03630 0.03612 3.03014 R4 2.79303 -0.04108 0.00000 0.00201 0.00244 2.79547 R5 2.85258 0.03289 0.00000 0.01947 0.01965 2.87223 R6 2.04405 0.00148 0.00000 0.00173 0.00173 2.04578 R7 2.98273 0.04570 0.00000 0.03701 0.03678 3.01951 R8 2.05178 -0.00196 0.00000 -0.00299 -0.00299 2.04879 R9 2.90724 0.06471 0.00000 0.03283 0.03310 2.94034 R10 2.04862 0.00217 0.00000 -0.00098 -0.00098 2.04764 R11 2.04133 0.00160 0.00000 0.00161 0.00161 2.04295 R12 2.04210 0.00098 0.00000 0.00162 0.00162 2.04372 A1 2.07281 0.00048 0.00000 -0.00332 -0.00270 2.07010 A2 2.09860 0.00442 0.00000 0.00583 0.00625 2.10485 A3 1.92233 -0.01186 0.00000 -0.03070 -0.03305 1.88928 A4 2.10858 0.01024 0.00000 -0.00092 -0.00150 2.10708 A5 2.08655 -0.00481 0.00000 0.00055 0.00079 2.08734 A6 2.08500 -0.00561 0.00000 -0.00066 -0.00039 2.08461 A7 1.83091 -0.02042 0.00000 -0.04498 -0.04705 1.78386 A8 2.00478 0.00378 0.00000 0.01255 0.01343 2.01821 A9 2.04400 0.00409 0.00000 0.00912 0.00985 2.05385 A10 2.02357 -0.00752 0.00000 -0.02324 -0.02468 1.99889 A11 2.11372 0.00136 0.00000 0.00238 0.00264 2.11636 A12 2.09064 0.00515 0.00000 0.00784 0.00798 2.09862 A13 2.07995 0.00292 0.00000 -0.00476 -0.00524 2.07471 A14 2.10034 -0.00137 0.00000 0.00289 0.00311 2.10345 A15 2.09028 -0.00202 0.00000 0.00150 0.00177 2.09206 A16 2.05250 0.00206 0.00000 -0.01339 -0.01449 2.03801 A17 2.10218 -0.00243 0.00000 0.00414 0.00474 2.10692 A18 2.11052 -0.00059 0.00000 0.00726 0.00776 2.11827 D1 -2.66893 0.00490 0.00000 0.06631 0.06626 -2.60266 D2 -0.39955 -0.00382 0.00000 0.05037 0.05044 -0.34911 D3 1.09371 0.01352 0.00000 0.10513 0.10465 1.19835 D4 -2.92010 0.00480 0.00000 0.08920 0.08883 -2.83128 D5 3.03504 -0.00553 0.00000 -0.04388 -0.04353 2.99151 D6 -0.45844 -0.00766 0.00000 -0.08246 -0.08242 -0.54087 D7 -0.73816 -0.01603 0.00000 -0.08739 -0.08691 -0.82506 D8 2.05155 -0.01816 0.00000 -0.12597 -0.12580 1.92575 D9 0.25235 0.00665 0.00000 0.01829 0.01794 0.27029 D10 -3.05958 0.00326 0.00000 0.01595 0.01572 -3.04386 D11 -2.97362 0.00390 0.00000 0.00411 0.00395 -2.96968 D12 -0.00237 0.00050 0.00000 0.00177 0.00173 -0.00064 D13 0.19077 0.00510 0.00000 0.01152 0.01146 0.20222 D14 3.13157 -0.00023 0.00000 0.00140 0.00167 3.13324 D15 -2.86652 0.00781 0.00000 0.02563 0.02537 -2.84115 D16 0.07429 0.00249 0.00000 0.01551 0.01559 0.08987 D17 -0.84165 -0.01571 0.00000 -0.06970 -0.06902 -0.91067 D18 2.50174 -0.01013 0.00000 -0.05913 -0.05878 2.44297 D19 -3.08771 -0.00614 0.00000 -0.05442 -0.05400 3.14147 D20 0.25568 -0.00056 0.00000 -0.04385 -0.04376 0.21192 D21 0.04770 0.00232 0.00000 0.02042 0.02020 0.06790 D22 -2.92456 0.00563 0.00000 0.02260 0.02227 -2.90229 D23 -2.74695 0.00518 0.00000 0.05952 0.05971 -2.68724 D24 0.56398 0.00850 0.00000 0.06170 0.06178 0.62576 Item Value Threshold Converged? Maximum Force 0.064712 0.000450 NO RMS Force 0.017759 0.000300 NO Maximum Displacement 0.180695 0.001800 NO RMS Displacement 0.048755 0.001200 NO Predicted change in Energy=-1.858521D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 1 13:10:24 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.118158 2.424565 -0.956673 2 6 0 0.057188 1.397114 -0.637857 3 6 0 -0.022190 -1.489849 -0.077439 4 6 0 1.215200 0.817055 0.367596 5 6 0 -1.348786 0.758668 -0.205675 6 6 0 -1.315629 -0.779530 0.026402 7 6 0 1.289406 -0.722152 -0.054871 8 1 0 2.142305 1.378716 0.388758 9 1 0 -2.124213 1.362787 0.250251 10 1 0 -2.241407 -1.332834 0.100747 11 1 0 2.235173 -1.242244 -0.123065 12 1 0 -0.005206 -2.572297 -0.078173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.077504 0.000000 3 C 4.014398 2.941926 0.000000 4 C 2.353992 1.639634 2.655372 0.000000 5 C 2.343317 1.603483 2.613835 2.627941 0.000000 6 C 3.645327 2.657752 1.479297 3.011743 1.555960 7 C 3.476622 2.519826 1.519918 1.597856 3.029130 8 H 2.645970 2.324218 3.623678 1.084175 3.595209 9 H 2.759033 2.355509 3.558569 3.385745 1.083566 10 H 4.561110 3.644405 2.231889 4.079383 2.294569 11 H 4.315338 3.460469 2.271360 2.349853 4.105513 12 H 5.074998 4.009160 1.082581 3.629850 3.593994 6 7 8 9 10 6 C 0.000000 7 C 2.606934 0.000000 8 H 4.092266 2.310388 0.000000 9 H 2.300747 4.011591 4.268795 0.000000 10 H 1.081081 3.586612 5.162595 2.702306 0.000000 11 H 3.583942 1.081490 2.672082 5.092131 4.483087 12 H 2.223097 2.258229 4.521098 4.481399 2.562982 11 12 11 H 0.000000 12 H 2.605830 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): 4.8717823 4.6801666 2.5378848 Leave Link 202 at Wed Apr 1 13:10:26 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 187.7022018134 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 13:10:28 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 2.377D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Wed Apr 1 13:10:29 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 1 13:10:30 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69D-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= -228.021424654279 Leave Link 401 at Wed Apr 1 13:10:31 2009, MaxMem= 157286400 cpu: 0.2 (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 13:10:34 2009, MaxMem= 157286400 cpu: 1.5 (Enter /apps/gaussian/g03_e01/g03/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. 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-06 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. State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000688 CU -0.000231 UV -0.001094 TOTAL -227.723111 ITN= 1 MaxIt= 64 E= -227.7210969870 DE=-2.28D+02 Acc= 1.00D-06 Lan= 0 ITN= 2 MaxIt= 64 E= -227.7243193942 DE=-3.22D-03 Acc= 1.00D-06 Lan= 0 ITN= 3 MaxIt= 64 E= -227.7252650508 DE=-9.46D-04 Acc= 1.00D-06 Lan= 0 ITN= 4 MaxIt= 64 E= -227.7255801005 DE=-3.15D-04 Acc= 1.00D-06 Lan= 0 ITN= 5 MaxIt= 64 E= -227.7257064553 DE=-1.26D-04 Acc= 1.00D-06 Lan= 0 ITN= 6 MaxIt= 64 E= -227.7257635611 DE=-5.71D-05 Acc= 1.00D-06 Lan= 0 ITN= 7 MaxIt= 64 E= -227.7257915618 DE=-2.80D-05 Acc= 1.00D-06 Lan= 0 ITN= 8 MaxIt= 64 E= -227.7258060336 DE=-1.45D-05 Acc= 1.00D-06 Lan= 0 ITN= 9 MaxIt= 64 E= -227.7258137522 DE=-7.72D-06 Acc= 1.00D-06 Lan= 0 ITN= 10 MaxIt= 64 E= -227.7258179428 DE=-4.19D-06 Acc= 1.00D-06 Lan= 0 ITN= 11 MaxIt= 64 E= -227.7258202397 DE=-2.30D-06 Acc= 1.00D-06 Lan= 0 ITN= 12 MaxIt= 64 E= -227.7258215044 DE=-1.26D-06 Acc= 1.00D-06 Lan= 0 ITN= 13 MaxIt= 64 E= -227.7258222019 DE=-6.97D-07 Acc= 1.00D-06 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.8012938065 ( 135) 0.7624754 ( 40)-0.2398475 ( 158)-0.2252215 ( 107) 0.2099848 ( 140)-0.1887183 ( 76) 0.1868723 ( 141) 0.1649805 ( 137) 0.1619108 ( 73) 0.1458675 ( 75) 0.1164881 ( 69) 0.1141307 ( 98)-0.1113243 ( 103)-0.0985388 ( 43) 0.0830346 ( 110)-0.0772539 ( 120)-0.0664906 ( 116)-0.0664560 ( 101)-0.0569948 ( 109)-0.0564778 ( 133) 0.0487561 ( 70) 0.0467084 ( 136)-0.0463216 ( 35) 0.0453634 ( 149)-0.0449337 ( 29)-0.0418066 ( 14) 0.0414647 ( 63)-0.0394912 ( 99)-0.0357857 ( 175)-0.0348399 ( 161) 0.0343647 ( 163) 0.0338532 ( 37)-0.0330156 ( 122) 0.0321444 ( 104)-0.0314812 ( 57) 0.0308384 ( 34)-0.0296758 ( 78) 0.0291283 ( 160) 0.0288058 ( 31)-0.0286218 ( 96)-0.0279029 ( 66)-0.0276074 ( 154) 0.0265187 ( 134)-0.0247446 ( 113)-0.0244180 ( 15)-0.0241366 ( 162)-0.0235569 ( 152)-0.0230930 ( 58)-0.0202335 ( 129) 0.0194282 ( 10) 0.0182109 ( ( 2) EIGENVALUE -227.7258225864 ( 124) 0.5018835 ( 120) 0.3711987 ( 93) 0.2421311 ( 149) 0.2316450 ( 113)-0.2248884 ( 141) 0.1950075 ( 107) 0.1627560 ( 40) 0.1521090 ( 110)-0.1469589 ( 73) 0.1469316 ( 76)-0.1434899 ( 75) 0.1409172 ( 74)-0.1343626 ( 140) 0.1177059 ( 101)-0.1164054 ( 137)-0.1080313 ( 86)-0.1059108 ( 62)-0.0986308 ( 163)-0.0949638 ( 165) 0.0901491 ( 47)-0.0873635 ( 82)-0.0832380 ( 90)-0.0816106 ( 154) 0.0735231 ( 15) 0.0712145 ( 158) 0.0706468 ( 147) 0.0696447 ( 125)-0.0683856 ( 97) 0.0621967 ( 109)-0.0618533 ( 83)-0.0615553 ( 139)-0.0590619 ( 157) 0.0590377 ( 122)-0.0584577 ( 115)-0.0582218 ( 156)-0.0580925 ( 88)-0.0567610 ( 87)-0.0567269 ( 19)-0.0544765 ( 160) 0.0540622 ( 126)-0.0530698 ( 56)-0.0528007 ( 169) 0.0522578 ( 96) 0.0522272 ( 2)-0.0512303 ( 21) 0.0507288 ( 43)-0.0505421 ( 27) 0.0502903 ( 131) 0.0498476 ( 57)-0.0483094 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.387321D+00 2 -0.696609D-02 0.160489D+01 3 -0.314125D-01 -0.918347D-01 0.382602D+00 4 0.882184D-02 -0.319666D-01 -0.144993D+00 0.162330D+01 5 -0.520816D-01 0.473657D-01 0.656012D-02 -0.294229D-01 0.149955D+00 6 0.214944D-01 -0.202061D-01 -0.362929D-01 -0.294377D-01 0.264884D-02 6 6 0.185194D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 0.808926D+00 2 0.695600D-02 0.121458D+01 3 0.314084D-01 0.918339D-01 0.632320D+00 4 -0.882139D-02 0.319672D-01 0.144995D+00 0.134743D+01 5 0.520860D-01 -0.473666D-01 -0.655965D-02 0.294238D-01 0.214898D+00 6 -0.214929D-01 0.202080D-01 0.362947D-01 0.294406D-01 -0.264920D-02 6 6 0.178184D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 0.897847D-02 2 0.653379D+00 -0.244349D-01 3 -0.369230D-01 0.344276D+00 -0.192658D-01 4 -0.344827D+00 0.357168D-01 0.587099D+00 0.369492D-01 5 -0.812463D-03 -0.155390D+00 0.883102D-04 0.110572D+00 -0.688495D-02 6 0.208569D-01 0.263270D-02 0.185921D+00 0.902383D-02 0.136470D-02 6 6 0.465801D-02 Density Matrix for State 1 1 2 3 4 5 1 0.387321D+00 2 -0.696609D-02 0.160489D+01 3 -0.314125D-01 -0.918347D-01 0.382602D+00 4 0.882184D-02 -0.319666D-01 -0.144993D+00 0.162330D+01 5 -0.520816D-01 0.473657D-01 0.656012D-02 -0.294229D-01 0.149955D+00 6 0.214944D-01 -0.202061D-01 -0.362929D-01 -0.294377D-01 0.264884D-02 6 6 0.185194D+01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.598124D+00 2 -0.504744D-05 0.140974D+01 3 -0.206491D-05 -0.381360D-06 0.507461D+00 4 0.228054D-06 0.332062D-06 0.926510D-06 0.148536D+01 5 0.220690D-05 -0.436140D-06 0.234993D-06 0.433264D-06 0.182426D+00 6 0.771664D-06 0.917987D-06 0.887090D-06 0.148174D-05 -0.175650D-06 6 6 0.181689D+01 MCSCF converged. Leave Link 510 at Wed Apr 1 13:10:37 2009, MaxMem= 157286400 cpu: 1.4 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 36 NBasis= 36 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 36 NOA= 21 NOB= 21 NVA= 15 NVB= 15 Leave Link 801 at Wed Apr 1 13:10:38 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Not using compressed storage, NAtomX= 12. Will process 12 centers per pass. Leave Link 1101 at Wed Apr 1 13:10:40 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1003.exe) Gradient Difference/Derivative Coupling Calculation CP-MCSCF equations will not be solved NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 6 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 12. State 2 State 1 Energy difference= -0.0754712 Derivative Coupling -0.0004460024 0.0006749276 -0.0008768876 0.0507109095 0.0001388432 0.0065614970 0.0700594295 -0.0004209153 -0.0024987090 -0.0239924678 0.0494730281 -0.0044326404 -0.0267248931 -0.0491700796 0.0075963257 -0.0374109633 0.0563785040 -0.0021907975 -0.0337332361 -0.0582899699 -0.0039111066 0.0006762082 -0.0000463631 -0.0003057563 0.0009956432 -0.0005868165 0.0028518888 0.0000198139 0.0006087279 0.0023074060 -0.0006256263 0.0010728225 -0.0027316014 0.0004711848 0.0001672912 -0.0023696189 Unscaled Gradient Difference -0.0016021487 0.0030461987 0.0024835237 0.0076267736 -0.0130717476 0.0363625225 0.0320909726 0.0074759926 -0.0018665061 -0.0219027332 -0.0061728035 -0.0410100739 0.0176810643 -0.0325234293 0.0007304336 -0.0093860056 0.0421411500 -0.0044964717 -0.0239617629 -0.0007225626 0.0118016248 0.0021160522 0.0001259538 -0.0011926639 -0.0028884817 0.0000388470 -0.0063338388 -0.0001840564 0.0003623884 0.0025910742 0.0001662390 -0.0007119627 0.0026707192 0.0002440866 0.0000119752 -0.0017403438 Gradient of iOther State 0.0059239572 -0.0135193522 -0.0023853346 0.0095039298 0.0675527553 -0.1318848572 -0.0270336842 -0.0687561911 -0.0036091922 0.0700291628 0.0592595719 0.1449683917 -0.0872502105 0.0722088224 0.0136704856 -0.0521004019 -0.0789950120 0.0198516793 0.0826521820 -0.0406331210 -0.0429654452 -0.0079744091 -0.0004466777 -0.0023342264 0.0073344249 -0.0022641630 0.0135827124 0.0022271532 0.0004768049 -0.0045986044 -0.0023276260 0.0039083697 -0.0078441998 -0.0009844781 0.0012081929 0.0035485908 Gradient of iVec State. 0.0043218085 -0.0104731535 0.0000981892 0.0171307034 0.0544810077 -0.0955223346 0.0050572884 -0.0612801985 -0.0054756983 0.0481264296 0.0530867684 0.1039583178 -0.0695691462 0.0396853931 0.0144009191 -0.0614864075 -0.0368538620 0.0153552077 0.0586904191 -0.0413556836 -0.0311638204 -0.0058583569 -0.0003207239 -0.0035268903 0.0044459432 -0.0022253160 0.0072488737 0.0020430968 0.0008391933 -0.0020075302 -0.0021613869 0.0031964071 -0.0051734805 -0.0007403915 0.0012201681 0.0018082470 The angle between DerCp and UGrDif has cos= 0.555 and it is: 0.982 rad or : 56.27 degrees. The length**2 of DerCp is:0.0229 and GrDif is:0.0089 But the length of DerCp is:0.1514 and GrDif is:0.0943 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.1514) and UGrDif(L=0.0943) is 56.27 degs Angle of Force (L=0.2249) and UGrDif(L=0.0943) is 136.61 degs Angle of Force (L=0.2249) and DerCp (L=0.1514) is 85.89 degs Angle of UGrDif(L=0.0943) and DerCp (L=0.1514) is 56.27 degs Angle of UGrDif(L=0.0943) and Force (L=0.0858) is 90.00 degs Angle of Dercpl(L=0.1514) and Force (L=0.0858) is 90.00 degs Projected Gradient of iVec State. 0.0005445210 -0.0031147471 0.0075534451 -0.0144598868 0.0198083209 -0.0061595162 0.0183522843 -0.0411017747 -0.0078570494 0.0147453445 -0.0136945768 0.0001463083 0.0044042191 0.0039356039 0.0085803084 -0.0481123903 0.0169482092 0.0057122507 0.0298081246 0.0162059904 0.0040022993 -0.0009583820 0.0000593044 -0.0063655471 -0.0042002319 -0.0015239951 -0.0123925796 0.0015366683 0.0011754423 0.0024830561 -0.0010839447 0.0002210994 0.0046685557 -0.0005763261 0.0010811234 -0.0003715313 Projected Ivec Gradient: RMS= 0.01430 MAX= 0.04811 SCoeff= 1.600054263448499 Scaled Projected Gradient of iVec State. -0.0020190039 0.0017593361 0.0115272179 -0.0022566352 -0.0011071845 0.0520224930 0.0696995819 -0.0291397809 -0.0108435603 -0.0203002171 -0.0235713974 -0.0654720352 0.0326948814 -0.0481036478 0.0097490418 -0.0631305085 0.0843763359 -0.0014823480 -0.0085319963 0.0150498510 0.0228855393 0.0024274164 0.0002608373 -0.0082738741 -0.0088219594 -0.0014618378 -0.0225270653 0.0012421681 0.0017552833 0.0066289155 -0.0008179532 -0.0009180795 0.0089418514 -0.0001857742 0.0011002844 -0.0031561758 Leave Link 1003 at Wed Apr 1 13:10:43 2009, MaxMem= 157286400 cpu: 1.7 (Enter /apps/gaussian/g03_e01/g03/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.002019004 -0.001759336 -0.011527218 2 6 0.002256635 0.001107185 -0.052022493 3 6 -0.069699582 0.029139781 0.010843560 4 6 0.020300217 0.023571397 0.065472035 5 6 -0.032694881 0.048103648 -0.009749042 6 6 0.063130509 -0.084376336 0.001482348 7 6 0.008531996 -0.015049851 -0.022885539 8 1 -0.002427416 -0.000260837 0.008273874 9 1 0.008821959 0.001461838 0.022527065 10 1 -0.001242168 -0.001755283 -0.006628915 11 1 0.000817953 0.000918079 -0.008941851 12 1 0.000185774 -0.001100284 0.003156176 ------------------------------------------------------------------- Cartesian Forces: Max 0.084376336 RMS 0.028936166 Leave Link 716 at Wed Apr 1 13:10:45 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.068169182 RMS 0.015963368 Search for a local minimum. Step number 6 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- 0.00086 0.01950 0.02092 0.02117 0.02160 Eigenvalues --- 0.02305 0.02453 0.02754 0.03953 0.09588 Eigenvalues --- 0.12502 0.14814 0.15593 0.15796 0.15949 Eigenvalues --- 0.19140 0.19330 0.22031 0.34282 0.34364 Eigenvalues --- 0.34454 0.36297 0.36545 0.36547 0.36603 Eigenvalues --- 0.39445 0.43528 0.49656 0.89056 20.18043 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 Angle between quadratic step and forces= 58.12 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.004 Iteration 1 RMS(Cart)= 0.05049284 RMS(Int)= 0.00181190 Iteration 2 RMS(Cart)= 0.00249469 RMS(Int)= 0.00067945 Iteration 3 RMS(Cart)= 0.00000347 RMS(Int)= 0.00067944 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03619 0.00184 0.00000 -0.00337 -0.00337 2.03282 R2 3.09846 0.03970 0.00000 0.01330 0.01286 3.11132 R3 3.03014 0.02122 0.00000 0.03556 0.03536 3.06550 R4 2.79547 -0.06817 0.00000 0.00159 0.00208 2.79755 R5 2.87223 0.01470 0.00000 0.02227 0.02246 2.89469 R6 2.04578 0.00110 0.00000 0.00180 0.00180 2.04758 R7 3.01951 0.02833 0.00000 0.03690 0.03661 3.05612 R8 2.04879 -0.00199 0.00000 -0.00297 -0.00297 2.04582 R9 2.94034 0.04962 0.00000 0.03357 0.03390 2.97424 R10 2.04764 0.00402 0.00000 -0.00107 -0.00107 2.04658 R11 2.04295 0.00151 0.00000 0.00166 0.00166 2.04460 R12 2.04372 0.00084 0.00000 0.00175 0.00175 2.04547 A1 2.07010 0.00099 0.00000 -0.00232 -0.00157 2.06854 A2 2.10485 0.00600 0.00000 0.00710 0.00767 2.11252 A3 1.88928 -0.01576 0.00000 -0.03459 -0.03716 1.85212 A4 2.10708 0.00888 0.00000 -0.00336 -0.00403 2.10305 A5 2.08734 -0.00399 0.00000 0.00159 0.00188 2.08923 A6 2.08461 -0.00509 0.00000 0.00083 0.00117 2.08578 A7 1.78386 -0.02568 0.00000 -0.05283 -0.05516 1.72870 A8 2.01821 0.00382 0.00000 0.01394 0.01493 2.03315 A9 2.05385 0.00626 0.00000 0.01021 0.01104 2.06490 A10 1.99889 -0.00636 0.00000 -0.02497 -0.02653 1.97236 A11 2.11636 0.00056 0.00000 0.00230 0.00262 2.11898 A12 2.09862 0.00500 0.00000 0.00866 0.00884 2.10746 A13 2.07471 0.00080 0.00000 -0.00749 -0.00803 2.06668 A14 2.10345 -0.00029 0.00000 0.00386 0.00409 2.10755 A15 2.09206 -0.00115 0.00000 0.00303 0.00335 2.09540 A16 2.03801 0.00347 0.00000 -0.01455 -0.01580 2.02221 A17 2.10692 -0.00345 0.00000 0.00486 0.00555 2.11247 A18 2.11827 -0.00127 0.00000 0.00751 0.00808 2.12635 D1 -2.60266 0.00634 0.00000 0.06951 0.06939 -2.53328 D2 -0.34911 -0.00340 0.00000 0.05009 0.05016 -0.29894 D3 1.19835 0.01574 0.00000 0.10592 0.10527 1.30362 D4 -2.83128 0.00600 0.00000 0.08650 0.08605 -2.74523 D5 2.99151 -0.00800 0.00000 -0.04465 -0.04423 2.94728 D6 -0.54087 -0.00912 0.00000 -0.08070 -0.08069 -0.62156 D7 -0.82506 -0.02012 0.00000 -0.08663 -0.08602 -0.91108 D8 1.92575 -0.02123 0.00000 -0.12267 -0.12249 1.80327 D9 0.27029 0.00784 0.00000 0.01678 0.01629 0.28658 D10 -3.04386 0.00357 0.00000 0.01313 0.01278 -3.03109 D11 -2.96968 0.00508 0.00000 0.00569 0.00546 -2.96422 D12 -0.00064 0.00082 0.00000 0.00204 0.00195 0.00130 D13 0.20222 0.00640 0.00000 0.01606 0.01596 0.21818 D14 3.13324 -0.00022 0.00000 0.00554 0.00587 3.13912 D15 -2.84115 0.00909 0.00000 0.02709 0.02672 -2.81442 D16 0.08987 0.00247 0.00000 0.01657 0.01664 0.10651 D17 -0.91067 -0.02008 0.00000 -0.07330 -0.07241 -0.98307 D18 2.44297 -0.01313 0.00000 -0.06234 -0.06188 2.38108 D19 3.14147 -0.00801 0.00000 -0.05469 -0.05417 3.08730 D20 0.21192 -0.00107 0.00000 -0.04372 -0.04364 0.16828 D21 0.06790 0.00265 0.00000 0.01735 0.01701 0.08490 D22 -2.90229 0.00680 0.00000 0.02089 0.02041 -2.88188 D23 -2.68724 0.00479 0.00000 0.05443 0.05465 -2.63259 D24 0.62576 0.00895 0.00000 0.05797 0.05805 0.68381 Item Value Threshold Converged? Maximum Force 0.068169 0.000450 NO RMS Force 0.015963 0.000300 NO Maximum Displacement 0.184599 0.001800 NO RMS Displacement 0.051664 0.001200 NO Predicted change in Energy=-1.852782D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 1 13:10:46 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.156748 2.373869 -1.047719 2 6 0 0.072978 1.365841 -0.681605 3 6 0 -0.027996 -1.493652 -0.094036 4 6 0 1.185794 0.829890 0.407048 5 6 0 -1.355089 0.767793 -0.197384 6 6 0 -1.323161 -0.788442 0.035578 7 6 0 1.288737 -0.711242 -0.072272 8 1 0 2.099563 1.404996 0.486443 9 1 0 -2.084841 1.388435 0.307747 10 1 0 -2.248422 -1.342406 0.123035 11 1 0 2.240689 -1.218176 -0.164063 12 1 0 -0.005000 -2.576904 -0.102773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075722 0.000000 3 C 3.987651 2.920982 0.000000 4 C 2.357786 1.646441 2.668936 0.000000 5 C 2.363937 1.622192 2.624117 2.612524 0.000000 6 C 3.655663 2.665425 1.480397 3.008628 1.573898 7 C 3.427945 2.482666 1.531804 1.617230 3.031997 8 H 2.658364 2.339426 3.642201 1.082601 3.578864 9 H 2.798766 2.373923 3.563491 3.319471 1.083002 10 H 4.578887 3.656631 2.236133 4.073497 2.313796 11 H 4.245756 3.412325 2.286421 2.373510 4.107895 12 H 5.042741 3.985771 1.083531 3.644744 3.608142 6 7 8 9 10 6 C 0.000000 7 C 2.615263 0.000000 8 H 4.090170 2.334110 0.000000 9 H 2.322288 3.991752 4.188251 0.000000 10 H 1.081958 3.598334 5.156090 2.741965 0.000000 11 H 3.595213 1.082415 2.706309 5.072202 4.499998 12 H 2.226048 2.270546 4.542234 4.496463 2.570587 11 12 11 H 0.000000 12 H 2.625456 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): 4.8643122 4.6208324 2.5561519 Leave Link 202 at Wed Apr 1 13:10:47 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 187.1512282656 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 13:10:48 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.407D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Wed Apr 1 13:10:50 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 1 13:10:51 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69D-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= -227.985301699566 Leave Link 401 at Wed Apr 1 13:10:52 2009, MaxMem= 157286400 cpu: 0.2 (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 13:10:55 2009, MaxMem= 157286400 cpu: 1.5 (Enter /apps/gaussian/g03_e01/g03/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. 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-06 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. State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000760 CU -0.000286 UV -0.001165 TOTAL -227.705001 ITN= 1 MaxIt= 64 E= -227.7027903521 DE=-2.28D+02 Acc= 1.00D-06 Lan= 0 ITN= 2 MaxIt= 64 E= -227.7063998260 DE=-3.61D-03 Acc= 1.00D-06 Lan= 0 ITN= 3 MaxIt= 64 E= -227.7074048430 DE=-1.01D-03 Acc= 1.00D-06 Lan= 0 ITN= 4 MaxIt= 64 E= -227.7077508292 DE=-3.46D-04 Acc= 1.00D-06 Lan= 0 ITN= 5 MaxIt= 64 E= -227.7078922189 DE=-1.41D-04 Acc= 1.00D-06 Lan= 0 ITN= 6 MaxIt= 64 E= -227.7079571429 DE=-6.49D-05 Acc= 1.00D-06 Lan= 0 ITN= 7 MaxIt= 64 E= -227.7079894286 DE=-3.23D-05 Acc= 1.00D-06 Lan= 0 ITN= 8 MaxIt= 64 E= -227.7080063168 DE=-1.69D-05 Acc= 1.00D-06 Lan= 0 ITN= 9 MaxIt= 64 E= -227.7080154191 DE=-9.10D-06 Acc= 1.00D-06 Lan= 0 ITN= 10 MaxIt= 64 E= -227.7080204081 DE=-4.99D-06 Acc= 1.00D-06 Lan= 0 ITN= 11 MaxIt= 64 E= -227.7080231669 DE=-2.76D-06 Acc= 1.00D-06 Lan= 0 ITN= 12 MaxIt= 64 E= -227.7080246990 DE=-1.53D-06 Acc= 1.00D-06 Lan= 0 ITN= 13 MaxIt= 64 E= -227.7080255512 DE=-8.52D-07 Acc= 1.00D-06 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.7711765295 ( 135) 0.7321154 ( 40)-0.2557614 ( 158)-0.2433153 ( 107) 0.2061827 ( 140)-0.2001100 ( 76) 0.1991757 ( 141) 0.1736226 ( 137) 0.1712063 ( 73) 0.1482517 ( 69) 0.1285701 ( 98)-0.1167201 ( 75) 0.1053662 ( 120)-0.0960660 ( 103)-0.0954729 ( 43) 0.0928053 ( 110)-0.0728635 ( 116)-0.0671368 ( 149)-0.0608854 ( 133) 0.0549738 ( 109)-0.0549403 ( 101)-0.0501421 ( 70) 0.0490975 ( 136)-0.0485285 ( 14) 0.0457331 ( 35) 0.0419228 ( 122) 0.0412669 ( 63)-0.0405770 ( 57) 0.0396223 ( 163) 0.0390554 ( 99)-0.0387791 ( 29)-0.0383861 ( 37)-0.0368963 ( 104)-0.0347675 ( 124) 0.0344639 ( 161) 0.0330657 ( 90) 0.0330528 ( 175)-0.0327714 ( 31)-0.0323629 ( 34)-0.0309498 ( 96)-0.0309347 ( 78) 0.0297803 ( 160) 0.0287628 ( 66)-0.0279986 ( 154) 0.0257177 ( 152)-0.0248417 ( 15)-0.0246254 ( 56) 0.0238241 ( 134)-0.0219776 ( 129) 0.0212337 ( 58)-0.0210622 ( ( 2) EIGENVALUE -227.7080260251 ( 124) 0.5161647 ( 120) 0.3294739 ( 113)-0.2677922 ( 93) 0.2293489 ( 149) 0.2199732 ( 107) 0.2063166 ( 141) 0.1873225 ( 110)-0.1733047 ( 40) 0.1635361 ( 75) 0.1479473 ( 86)-0.1331732 ( 73) 0.1329884 ( 101)-0.1289109 ( 74)-0.1209750 ( 140) 0.1143991 ( 76)-0.1038848 ( 158) 0.0965311 ( 90)-0.0932831 ( 47)-0.0930709 ( 165) 0.0852171 ( 163)-0.0841241 ( 137)-0.0819751 ( 62)-0.0799580 ( 154) 0.0760333 ( 125)-0.0759673 ( 82)-0.0754641 ( 83)-0.0738736 ( 109)-0.0696816 ( 97) 0.0660771 ( 126)-0.0642684 ( 56)-0.0629887 ( 122)-0.0626822 ( 88)-0.0622686 ( 157) 0.0589013 ( 87)-0.0568542 ( 71) 0.0564262 ( 57)-0.0563402 ( 147) 0.0552500 ( 15) 0.0548230 ( 115)-0.0525562 ( 21) 0.0523985 ( 43)-0.0520549 ( 156)-0.0515771 ( 27) 0.0493572 ( 131) 0.0492464 ( 96) 0.0471581 ( 169) 0.0463931 ( 19)-0.0455906 ( 160) 0.0454815 ( 63)-0.0432619 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.428651D+00 2 0.935696D-02 0.155399D+01 3 -0.482220D-01 -0.114172D+00 0.431263D+00 4 0.138296D-01 -0.432255D-01 -0.197321D+00 0.158272D+01 5 -0.622213D-01 0.638800D-01 0.464285D-02 -0.384254D-01 0.162300D+00 6 0.269952D-01 -0.207717D-01 -0.514632D-01 -0.352473D-01 0.311619D-02 6 6 0.184107D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 0.856447D+00 2 -0.937207D-02 0.116129D+01 3 0.482177D-01 0.114172D+00 0.632727D+00 4 -0.138290D-01 0.432264D-01 0.197323D+00 0.135035D+01 5 0.622264D-01 -0.638818D-01 -0.464115D-02 0.384269D-01 0.211608D+00 6 -0.269939D-01 0.207727D-01 0.514657D-01 0.352509D-01 -0.311674D-02 6 6 0.178757D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 0.244635D-01 2 0.610534D+00 -0.342060D-01 3 -0.467982D-01 0.315131D+00 -0.305739D-01 4 -0.314958D+00 0.279101D-01 0.522854D+00 0.428181D-01 5 -0.907788D-02 -0.154770D+00 -0.767712D-03 0.102864D+00 -0.771993D-02 6 0.177910D-01 0.445974D-02 0.177859D+00 0.104768D-01 0.172292D-02 6 6 0.521815D-02 Density Matrix for State 1 1 2 3 4 5 1 0.428651D+00 2 0.935696D-02 0.155399D+01 3 -0.482220D-01 -0.114172D+00 0.431263D+00 4 0.138296D-01 -0.432255D-01 -0.197321D+00 0.158272D+01 5 -0.622213D-01 0.638800D-01 0.464285D-02 -0.384254D-01 0.162300D+00 6 0.269952D-01 -0.207717D-01 -0.514632D-01 -0.352473D-01 0.311619D-02 6 6 0.184107D+01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.642549D+00 2 -0.755552D-05 0.135764D+01 3 -0.214006D-05 -0.196295D-06 0.531995D+00 4 0.298578D-06 0.483484D-06 0.114437D-05 0.146654D+01 5 0.255316D-05 -0.909715D-06 0.850383D-06 0.736070D-06 0.186954D+00 6 0.669008D-06 0.490100D-06 0.126721D-05 0.183725D-05 -0.272354D-06 6 6 0.181432D+01 MCSCF converged. Leave Link 510 at Wed Apr 1 13:10:57 2009, MaxMem= 157286400 cpu: 1.4 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 36 NBasis= 36 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 36 NOA= 21 NOB= 21 NVA= 15 NVB= 15 Leave Link 801 at Wed Apr 1 13:10:59 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Not using compressed storage, NAtomX= 12. Will process 12 centers per pass. Leave Link 1101 at Wed Apr 1 13:11:00 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1003.exe) Gradient Difference/Derivative Coupling Calculation CP-MCSCF equations will not be solved NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 6 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 12. State 2 State 1 Energy difference= -0.0631505 Derivative Coupling -0.0005157026 0.0006105042 -0.0010048992 0.0423595358 -0.0006662979 0.0064827046 0.0608974753 -0.0001590166 -0.0026556797 -0.0209079114 0.0436367726 -0.0033479425 -0.0212462776 -0.0406829069 0.0062324951 -0.0324618589 0.0479883952 -0.0008170108 -0.0296870244 -0.0521026105 -0.0044817411 0.0006385684 -0.0001285120 -0.0000046344 0.0010958617 -0.0005543578 0.0026619140 0.0000805151 0.0005125190 0.0020835079 -0.0006187706 0.0013644957 -0.0028687797 0.0003655892 0.0001810151 -0.0022799343 Unscaled Gradient Difference -0.0021042995 0.0036856423 0.0027725414 0.0088501221 -0.0063684361 0.0347404910 0.0404111745 0.0046191329 -0.0031480469 -0.0185964138 -0.0027619474 -0.0400723574 0.0115403636 -0.0358993433 0.0004350350 -0.0164674675 0.0465225189 -0.0031062084 -0.0237081639 -0.0097060349 0.0125107554 0.0028303579 0.0000709089 -0.0016949044 -0.0029789128 0.0000104229 -0.0060041088 -0.0000537749 0.0004603730 0.0027686533 -0.0000019236 -0.0007327489 0.0028593133 0.0002789379 0.0000995117 -0.0020611636 Gradient of iOther State 0.0068945838 -0.0161032965 -0.0005276209 0.0154994791 0.0568291602 -0.1416464329 -0.0312247555 -0.0707489642 -0.0047531563 0.0634887548 0.0657625813 0.1531457129 -0.0867505613 0.0831648494 0.0208502555 -0.0512886944 -0.0847449446 0.0203511216 0.0870050024 -0.0348220469 -0.0487004597 -0.0100067088 -0.0010643453 -0.0014999869 0.0076711912 -0.0027281566 0.0113260680 0.0015974639 0.0000258227 -0.0042326815 -0.0017472035 0.0040250769 -0.0080939316 -0.0011385516 0.0004042637 0.0037811117 Gradient of iVec State. 0.0047902844 -0.0124176541 0.0022449205 0.0243496012 0.0504607240 -0.1069059419 0.0091864191 -0.0661298313 -0.0079012032 0.0448923409 0.0630006339 0.1130733555 -0.0752101977 0.0472655061 0.0212852905 -0.0677561619 -0.0382224257 0.0172449133 0.0632968385 -0.0445280818 -0.0361897043 -0.0071763510 -0.0009934364 -0.0031948914 0.0046922784 -0.0027177337 0.0053219593 0.0015436890 0.0004861957 -0.0014640282 -0.0017491271 0.0032923280 -0.0052346183 -0.0008596137 0.0005037754 0.0017199482 The angle between DerCp and UGrDif has cos= 0.668 and it is: 0.840 rad or : 48.12 degrees. The length**2 of DerCp is:0.0171 and GrDif is:0.0097 But the length of DerCp is:0.1306 and GrDif is:0.0987 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.1306) and UGrDif(L=0.0987) is 48.12 degs Angle of Force (L=0.2454) and UGrDif(L=0.0987) is 125.91 degs Angle of Force (L=0.2454) and DerCp (L=0.1306) is 84.43 degs Angle of UGrDif(L=0.0987) and DerCp (L=0.1306) is 48.12 degs Angle of UGrDif(L=0.0987) and Force (L=0.1165) is 90.00 degs Angle of Dercpl(L=0.1306) and Force (L=0.1165) is 90.00 degs Projected Gradient of iVec State. -0.0005056341 -0.0026571285 0.0120121790 -0.0199388864 0.0329519017 -0.0161101489 0.0264362604 -0.0523666559 -0.0127034419 0.0251693315 -0.0173404383 0.0015030805 -0.0062954539 0.0097235295 0.0122347719 -0.0621220699 0.0182677265 0.0095198399 0.0431738199 0.0133949185 0.0077965081 0.0000380525 -0.0005733637 -0.0081407225 -0.0058287660 -0.0017691722 -0.0166341025 0.0012531820 0.0009828677 0.0031770018 -0.0007299721 -0.0011090044 0.0078731043 -0.0006498638 0.0004948190 -0.0005280697 Projected Ivec Gradient: RMS= 0.01941 MAX= 0.06212 SCoeff= 1.280289764311470 Scaled Projected Gradient of iVec State. -0.0031997471 0.0020615617 0.0155618353 -0.0086081657 0.0247984581 0.0283677461 0.0781742735 -0.0464528273 -0.0167338541 0.0013605332 -0.0208765313 -0.0498011484 0.0084795555 -0.0362380322 0.0127917428 -0.0832052000 0.0778300312 0.0055429931 0.0128205002 0.0009683814 0.0238139002 0.0036617306 -0.0004825797 -0.0103106913 -0.0096426376 -0.0017558279 -0.0243211015 0.0011843345 0.0015722785 0.0067216804 -0.0007324349 -0.0020471354 0.0115338538 -0.0002927424 0.0006222229 -0.0031669563 Leave Link 1003 at Wed Apr 1 13:11:03 2009, MaxMem= 157286400 cpu: 1.7 (Enter /apps/gaussian/g03_e01/g03/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.003199747 -0.002061562 -0.015561835 2 6 0.008608166 -0.024798458 -0.028367746 3 6 -0.078174274 0.046452827 0.016733854 4 6 -0.001360533 0.020876531 0.049801148 5 6 -0.008479555 0.036238032 -0.012791743 6 6 0.083205200 -0.077830031 -0.005542993 7 6 -0.012820500 -0.000968381 -0.023813900 8 1 -0.003661731 0.000482580 0.010310691 9 1 0.009642638 0.001755828 0.024321101 10 1 -0.001184335 -0.001572278 -0.006721680 11 1 0.000732435 0.002047135 -0.011533854 12 1 0.000292742 -0.000622223 0.003166956 ------------------------------------------------------------------- Cartesian Forces: Max 0.083205200 RMS 0.028633077 Leave Link 716 at Wed Apr 1 13:11:05 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.097032202 RMS 0.017474386 Search for a local minimum. Step number 7 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.92208 0.00188 0.01992 0.02099 0.02141 Eigenvalues --- 0.02169 0.02381 0.02739 0.02965 0.07358 Eigenvalues --- 0.09074 0.12234 0.14539 0.15527 0.15779 Eigenvalues --- 0.15935 0.18814 0.21813 0.23578 0.34300 Eigenvalues --- 0.34365 0.34567 0.36295 0.36546 0.36549 Eigenvalues --- 0.36597 0.39660 0.43421 0.68783 6.68816 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 Eigenvalue 1 out of range, new value = 0.922078 Eigenvector: 1 R1 -0.00625 R2 0.65338 R3 0.02578 R4 0.04731 R5 -0.20799 R6 0.00385 R7 0.03600 R8 -0.00395 R9 0.24850 R10 0.00619 R11 0.00630 R12 -0.00197 A1 0.09857 A2 0.01488 A3 -0.06148 A4 0.13000 A5 -0.06831 A6 -0.06533 A7 0.28543 A8 -0.01401 A9 -0.06606 A10 -0.13750 A11 0.11665 A12 -0.01839 A13 0.19362 A14 -0.07811 A15 -0.10067 A16 -0.13456 A17 0.06495 A18 0.08227 D1 -0.04684 D2 0.07744 D3 -0.10565 D4 0.01863 D5 0.09155 D6 -0.01187 D7 0.19183 D8 0.08841 D9 -0.02118 D10 0.06470 D11 -0.06405 D12 0.02183 D13 -0.10571 D14 -0.03418 D15 -0.06271 D16 0.00882 D17 0.19758 D18 0.12812 D19 0.02937 D20 -0.04009 D21 0.12738 D22 0.04005 D23 0.19285 D24 0.10552 Angle between quadratic step and forces= 62.85 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.010 Iteration 1 RMS(Cart)= 0.04850630 RMS(Int)= 0.00167558 Iteration 2 RMS(Cart)= 0.00218791 RMS(Int)= 0.00053896 Iteration 3 RMS(Cart)= 0.00000252 RMS(Int)= 0.00053895 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03282 0.00360 0.00000 -0.00328 -0.00328 2.02954 R2 3.11132 0.00831 0.00000 0.02306 0.02269 3.13401 R3 3.06550 -0.00082 0.00000 0.03358 0.03345 3.09895 R4 2.79755 -0.09703 0.00000 0.00068 0.00098 2.79852 R5 2.89469 -0.00197 0.00000 0.01491 0.01508 2.90977 R6 2.04758 0.00060 0.00000 0.00175 0.00175 2.04933 R7 3.05612 0.01022 0.00000 0.03578 0.03568 3.09180 R8 2.04582 -0.00202 0.00000 -0.00322 -0.00322 2.04260 R9 2.97424 0.02860 0.00000 0.03465 0.03484 3.00907 R10 2.04658 0.00593 0.00000 -0.00059 -0.00059 2.04598 R11 2.04460 0.00128 0.00000 0.00172 0.00172 2.04633 R12 2.04547 0.00068 0.00000 0.00163 0.00163 2.04709 A1 2.06854 0.00004 0.00000 0.00064 0.00139 2.06992 A2 2.11252 0.00785 0.00000 0.00944 0.00973 2.12225 A3 1.85212 -0.01967 0.00000 -0.03800 -0.03996 1.81216 A4 2.10305 0.00568 0.00000 0.00086 0.00036 2.10341 A5 2.08923 -0.00210 0.00000 -0.00053 -0.00032 2.08890 A6 2.08578 -0.00377 0.00000 -0.00162 -0.00138 2.08439 A7 1.72870 -0.03630 0.00000 -0.03924 -0.04090 1.68781 A8 2.03315 0.00422 0.00000 0.01878 0.01983 2.05298 A9 2.06490 0.00999 0.00000 0.01503 0.01576 2.08066 A10 1.97236 -0.00363 0.00000 -0.02989 -0.03130 1.94106 A11 2.11898 -0.00188 0.00000 0.00288 0.00283 2.12181 A12 2.10746 0.00546 0.00000 0.00588 0.00558 2.11304 A13 2.06668 -0.00439 0.00000 -0.00160 -0.00208 2.06460 A14 2.10755 0.00211 0.00000 0.00207 0.00228 2.10983 A15 2.09540 0.00125 0.00000 0.00049 0.00076 2.09616 A16 2.02221 0.00656 0.00000 -0.01735 -0.01801 2.00419 A17 2.11247 -0.00538 0.00000 0.00698 0.00741 2.11988 A18 2.12635 -0.00295 0.00000 0.01059 0.01091 2.13726 D1 -2.53328 0.00825 0.00000 0.05771 0.05785 -2.47543 D2 -0.29894 -0.00411 0.00000 0.05812 0.05819 -0.24075 D3 1.30362 0.01926 0.00000 0.08744 0.08718 1.39080 D4 -2.74523 0.00690 0.00000 0.08785 0.08752 -2.65771 D5 2.94728 -0.01204 0.00000 -0.04574 -0.04523 2.90205 D6 -0.62156 -0.01081 0.00000 -0.09533 -0.09522 -0.71678 D7 -0.91108 -0.02764 0.00000 -0.08144 -0.08071 -0.99179 D8 1.80327 -0.02641 0.00000 -0.13102 -0.13070 1.67257 D9 0.28658 0.00941 0.00000 0.01041 0.00996 0.29654 D10 -3.03109 0.00292 0.00000 0.01661 0.01635 -3.01473 D11 -2.96422 0.00719 0.00000 -0.00337 -0.00360 -2.96782 D12 0.00130 0.00071 0.00000 0.00284 0.00280 0.00410 D13 0.21818 0.00919 0.00000 -0.00144 -0.00155 0.21663 D14 3.13912 0.00016 0.00000 0.00086 0.00118 3.14030 D15 -2.81442 0.01130 0.00000 0.01224 0.01190 -2.80252 D16 0.10651 0.00227 0.00000 0.01454 0.01463 0.12115 D17 -0.98307 -0.02779 0.00000 -0.04466 -0.04387 -1.02694 D18 2.38108 -0.01836 0.00000 -0.04644 -0.04610 2.33498 D19 3.08730 -0.01048 0.00000 -0.04678 -0.04620 3.04110 D20 0.16828 -0.00105 0.00000 -0.04856 -0.04843 0.11985 D21 0.08490 0.00098 0.00000 0.03179 0.03163 0.11653 D22 -2.88188 0.00732 0.00000 0.02547 0.02512 -2.85676 D23 -2.63259 0.00174 0.00000 0.08175 0.08201 -2.55058 D24 0.68381 0.00808 0.00000 0.07542 0.07551 0.75932 Item Value Threshold Converged? Maximum Force 0.097032 0.000450 NO RMS Force 0.017474 0.000300 NO Maximum Displacement 0.168540 0.001800 NO RMS Displacement 0.049375 0.001200 NO Predicted change in Energy=-1.748344D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 1 13:11:06 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 0.186695 2.325189 -1.136906 2 6 0 0.081263 1.337994 -0.727299 3 6 0 -0.031258 -1.494720 -0.111459 4 6 0 1.156764 0.841025 0.433204 5 6 0 -1.363608 0.781951 -0.186544 6 6 0 -1.327817 -0.794411 0.035548 7 6 0 1.291062 -0.706383 -0.080948 8 1 0 2.052157 1.430375 0.572065 9 1 0 -2.036150 1.411256 0.382557 10 1 0 -2.252033 -1.350373 0.132188 11 1 0 2.247989 -1.203148 -0.185826 12 1 0 -0.005064 -2.578755 -0.126581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.073986 0.000000 3 C 3.961155 2.901067 0.000000 4 C 2.368338 1.658448 2.676520 0.000000 5 C 2.384997 1.639894 2.638943 2.596123 0.000000 6 C 3.660641 2.667320 1.480914 3.000987 1.592332 7 C 3.394864 2.461882 1.539785 1.636111 3.045252 8 H 2.683510 2.362479 3.655681 1.080900 3.558566 9 H 2.843428 2.391775 3.564876 3.243830 1.082688 10 H 4.589961 3.662008 2.238758 4.063586 2.331885 11 H 4.195551 3.383090 2.299025 2.398460 4.121195 12 H 5.010608 3.963488 1.084457 3.654873 3.625407 6 7 8 9 10 6 C 0.000000 7 C 2.622946 0.000000 8 H 4.081880 2.360387 0.000000 9 H 2.342460 3.971092 4.092742 0.000000 10 H 1.082870 3.607447 5.143160 2.781345 0.000000 11 H 3.605893 1.083275 2.747397 5.050942 4.513647 12 H 2.227070 2.277675 4.559976 4.506075 2.573859 11 12 11 H 0.000000 12 H 2.640465 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): 4.8292225 4.5839052 2.5718111 Leave Link 202 at Wed Apr 1 13:11:08 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 186.5831610386 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 13:11:09 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 2.429D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Wed Apr 1 13:11:10 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 1 13:11:12 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. 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= -227.949440830621 Leave Link 401 at Wed Apr 1 13:11:13 2009, MaxMem= 157286400 cpu: 0.2 (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 13:11:16 2009, MaxMem= 157286400 cpu: 1.5 (Enter /apps/gaussian/g03_e01/g03/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. 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-06 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. State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000665 CU -0.000270 UV -0.000984 TOTAL -227.687383 ITN= 1 MaxIt= 64 E= -227.6854637096 DE=-2.28D+02 Acc= 1.00D-06 Lan= 0 ITN= 2 MaxIt= 64 E= -227.6887021517 DE=-3.24D-03 Acc= 1.00D-06 Lan= 0 ITN= 3 MaxIt= 64 E= -227.6896513221 DE=-9.49D-04 Acc= 1.00D-06 Lan= 0 ITN= 4 MaxIt= 64 E= -227.6899907873 DE=-3.39D-04 Acc= 1.00D-06 Lan= 0 ITN= 5 MaxIt= 64 E= -227.6901334547 DE=-1.43D-04 Acc= 1.00D-06 Lan= 0 ITN= 6 MaxIt= 64 E= -227.6902003064 DE=-6.69D-05 Acc= 1.00D-06 Lan= 0 ITN= 7 MaxIt= 64 E= -227.6902340655 DE=-3.38D-05 Acc= 1.00D-06 Lan= 0 ITN= 8 MaxIt= 64 E= -227.6902519503 DE=-1.79D-05 Acc= 1.00D-06 Lan= 0 ITN= 9 MaxIt= 64 E= -227.6902617007 DE=-9.75D-06 Acc= 1.00D-06 Lan= 0 ITN= 10 MaxIt= 64 E= -227.6902671036 DE=-5.40D-06 Acc= 1.00D-06 Lan= 0 ITN= 11 MaxIt= 64 E= -227.6902701241 DE=-3.02D-06 Acc= 1.00D-06 Lan= 0 ITN= 12 MaxIt= 64 E= -227.6902718204 DE=-1.70D-06 Acc= 1.00D-06 Lan= 0 ITN= 13 MaxIt= 64 E= -227.6902727751 DE=-9.55D-07 Acc= 1.00D-06 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.7414659013 ( 135) 0.6978274 ( 40)-0.2603403 ( 158)-0.2492663 ( 76) 0.2193428 ( 140)-0.2048425 ( 141) 0.1939754 ( 137) 0.1869878 ( 107) 0.1832693 ( 73) 0.1628706 ( 69) 0.1439181 ( 120)-0.1268907 ( 98)-0.1199231 ( 43) 0.1010199 ( 103)-0.0969998 ( 75) 0.0893846 ( 110)-0.0797420 ( 116)-0.0762774 ( 149)-0.0743569 ( 124) 0.0616167 ( 133) 0.0579538 ( 70) 0.0541375 ( 90) 0.0535426 ( 101)-0.0523083 ( 109)-0.0497970 ( 122) 0.0489048 ( 14) 0.0481224 ( 136)-0.0480823 ( 57) 0.0472569 ( 99)-0.0430338 ( 37)-0.0425370 ( 163) 0.0415024 ( 104)-0.0407510 ( 35) 0.0377587 ( 63)-0.0373580 ( 31)-0.0361775 ( 78) 0.0345090 ( 34)-0.0343724 ( 29)-0.0339646 ( 96)-0.0330254 ( 56) 0.0323857 ( 161) 0.0322635 ( 175)-0.0292229 ( 95) 0.0290996 ( 160) 0.0283286 ( 66)-0.0267321 ( 152)-0.0259886 ( 86)-0.0249542 ( 154) 0.0243850 ( 147) 0.0238579 ( 15)-0.0234018 ( ( 2) EIGENVALUE -227.6902733127 ( 124) 0.5205769 ( 113)-0.2990084 ( 120) 0.2733842 ( 107) 0.2472481 ( 93) 0.2348897 ( 149) 0.2262805 ( 110)-0.1938422 ( 40) 0.1724418 ( 141) 0.1720059 ( 86)-0.1584044 ( 75) 0.1518433 ( 101)-0.1360166 ( 158) 0.1237792 ( 73) 0.1127757 ( 74)-0.1066600 ( 140) 0.1061427 ( 90)-0.0956856 ( 47)-0.0939865 ( 83)-0.0840276 ( 126)-0.0810093 ( 125)-0.0800742 ( 165) 0.0791057 ( 56)-0.0781178 ( 109)-0.0762456 ( 154) 0.0743143 ( 163)-0.0719846 ( 97) 0.0705079 ( 88)-0.0679604 ( 71) 0.0648187 ( 82)-0.0644323 ( 122)-0.0642825 ( 57)-0.0617777 ( 62)-0.0608970 ( 87)-0.0564538 ( 157) 0.0548347 ( 63)-0.0533372 ( 21) 0.0516777 ( 43)-0.0513537 ( 131) 0.0498326 ( 27) 0.0487620 ( 115)-0.0482700 ( 76)-0.0473278 ( 45) 0.0460998 ( 156)-0.0447588 ( 147) 0.0439088 ( 155) 0.0434463 ( 15) 0.0405287 ( 79)-0.0404388 ( 137)-0.0397833 ( 53) 0.0388155 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.478054D+00 2 0.419965D-01 0.149865D+01 3 -0.703215D-01 -0.126696D+00 0.480373D+00 4 0.324537D-01 -0.579020D-01 -0.241989D+00 0.153840D+01 5 -0.689657D-01 0.795620D-01 0.999534D-03 -0.462508D-01 0.173086D+00 6 0.333154D-01 -0.224825D-01 -0.662624D-01 -0.392565D-01 0.352162D-02 6 6 0.183144D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 0.899428D+00 2 -0.420149D-01 0.111330D+01 3 0.703178D-01 0.126691D+00 0.637160D+00 4 -0.324522D-01 0.579053D-01 0.241994D+00 0.134952D+01 5 0.689711D-01 -0.795648D-01 -0.997423D-03 0.462524D-01 0.207243D+00 6 -0.333155D-01 0.224840D-01 0.662654D-01 0.392602D-01 -0.352221D-02 6 6 0.179336D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 0.433012D-01 2 0.543904D+00 -0.477046D-01 3 -0.485069D-01 0.309361D+00 -0.405890D-01 4 -0.307865D+00 0.146015D-01 0.437530D+00 0.473436D-01 5 -0.208441D-01 -0.143815D+00 -0.301673D-02 0.973444D-01 -0.755819D-02 6 0.139549D-01 0.543868D-02 0.164627D+00 0.106472D-01 0.182178D-02 6 6 0.520690D-02 Density Matrix for State 1 1 2 3 4 5 1 0.478054D+00 2 0.419965D-01 0.149865D+01 3 -0.703215D-01 -0.126696D+00 0.480373D+00 4 0.324537D-01 -0.579020D-01 -0.241989D+00 0.153840D+01 5 -0.689657D-01 0.795620D-01 0.999534D-03 -0.462508D-01 0.173086D+00 6 0.333154D-01 -0.224825D-01 -0.662624D-01 -0.392565D-01 0.352162D-02 6 6 0.183144D+01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.688741D+00 2 -0.921742D-05 0.130597D+01 3 -0.183134D-05 -0.234239D-05 0.558766D+00 4 0.743817D-06 0.166005D-05 0.243127D-05 0.144396D+01 5 0.267947D-05 -0.138796D-05 0.105530D-05 0.787170D-06 0.190164D+00 6 -0.791466D-07 0.746284D-06 0.148158D-05 0.186130D-05 -0.295107D-06 6 6 0.181240D+01 MCSCF converged. Leave Link 510 at Wed Apr 1 13:11:18 2009, MaxMem= 157286400 cpu: 1.4 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 36 NBasis= 36 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 36 NOA= 21 NOB= 21 NVA= 15 NVB= 15 Leave Link 801 at Wed Apr 1 13:11:20 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Not using compressed storage, NAtomX= 12. Will process 12 centers per pass. Leave Link 1101 at Wed Apr 1 13:11:21 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1003.exe) Gradient Difference/Derivative Coupling Calculation CP-MCSCF equations will not be solved NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 6 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 12. State 2 State 1 Energy difference= -0.0511926 Derivative Coupling -0.0005264236 0.0004970046 -0.0010195883 0.0342871362 -0.0013994998 0.0058711696 0.0517835220 0.0000033824 -0.0023719425 -0.0181477645 0.0382331936 -0.0021042513 -0.0154744661 -0.0325701476 0.0048922857 -0.0274105277 0.0396909084 0.0003123925 -0.0258997346 -0.0458173179 -0.0049014499 0.0005081914 -0.0001791330 0.0002305588 0.0010403530 -0.0005588935 0.0022406602 0.0001026092 0.0004072977 0.0018783322 -0.0005525675 0.0015246560 -0.0029785624 0.0002896721 0.0001685490 -0.0020496047 Unscaled Gradient Difference -0.0024791326 0.0041312272 0.0028440946 0.0088014663 -0.0008433237 0.0314058870 0.0467811385 0.0023938368 -0.0044270276 -0.0146031992 0.0001105021 -0.0364597101 0.0061493629 -0.0382254453 -0.0001451332 -0.0221790623 0.0497546231 -0.0014043547 -0.0229614114 -0.0173192910 0.0123732613 0.0035013698 -0.0000159159 -0.0020718487 -0.0032125037 0.0000279882 -0.0056967640 0.0000585001 0.0005272490 0.0029738005 -0.0001747447 -0.0006688340 0.0028455121 0.0003182163 0.0001273834 -0.0022377172 Gradient of iOther State 0.0071683036 -0.0182726298 0.0014705295 0.0189813597 0.0483123153 -0.1509019719 -0.0336437309 -0.0710214324 -0.0061026858 0.0579366564 0.0714934177 0.1583291983 -0.0860182179 0.0927164358 0.0297541840 -0.0498870155 -0.0883048624 0.0189177249 0.0911827279 -0.0329148811 -0.0514771501 -0.0119886086 -0.0018818487 -0.0007054807 0.0075291348 -0.0033105882 0.0087745831 0.0009224835 -0.0002654239 -0.0037566125 -0.0011046327 0.0037445294 -0.0081569501 -0.0010784604 -0.0002950318 0.0038546313 Gradient of iVec State. 0.0046891711 -0.0141414025 0.0043146240 0.0277828260 0.0474689916 -0.1194960849 0.0131374077 -0.0686275956 -0.0105297134 0.0433334571 0.0716039198 0.1218694882 -0.0798688549 0.0544909905 0.0296090508 -0.0720660778 -0.0385502392 0.0175133702 0.0682213165 -0.0502341721 -0.0391038888 -0.0084872388 -0.0018977645 -0.0027773293 0.0043166311 -0.0032826000 0.0030778190 0.0009809836 0.0002618251 -0.0007828120 -0.0012793774 0.0030756953 -0.0053114380 -0.0007602442 -0.0001676484 0.0016169141 The angle between DerCp and UGrDif has cos= 0.740 and it is: 0.738 rad or : 42.31 degrees. The length**2 of DerCp is:0.0122 and GrDif is:0.0104 But the length of DerCp is:0.1103 and GrDif is:0.1019 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.1103) and UGrDif(L=0.1019) is 42.31 degs Angle of Force (L=0.2655) and UGrDif(L=0.1019) is 117.18 degs Angle of Force (L=0.2655) and DerCp (L=0.1103) is 83.37 degs Angle of UGrDif(L=0.1019) and DerCp (L=0.1103) is 42.31 degs Angle of UGrDif(L=0.1019) and Force (L=0.1543) is 90.00 degs Angle of Dercpl(L=0.1103) and Force (L=0.1543) is 90.00 degs Projected Gradient of iVec State. -0.0017720471 -0.0024591181 0.0156352343 -0.0273176153 0.0482089754 -0.0357246896 0.0343165500 -0.0611731810 -0.0186206580 0.0414958315 -0.0200889702 0.0132753186 -0.0234476877 0.0137317491 0.0173795913 -0.0752228203 0.0210085636 0.0123834177 0.0589887986 0.0060689506 0.0112676506 0.0012045959 -0.0015161604 -0.0097911351 -0.0082024457 -0.0018499457 -0.0200751570 0.0009163444 0.0009250007 0.0039660859 -0.0004939519 -0.0026795794 0.0107293581 -0.0004655524 -0.0001762846 -0.0004250166 Projected Ivec Gradient: RMS= 0.02572 MAX= 0.07522 SCoeff= 1.004788515738827 Scaled Projected Gradient of iVec State. -0.0042630511 0.0016918915 0.0184929478 -0.0184740030 0.0473616134 -0.0041684150 0.0813217007 -0.0587678813 -0.0230688845 0.0268227047 -0.0199779389 -0.0233589794 -0.0172688785 -0.0246767394 0.0172337631 -0.0975080874 0.0710014376 0.0109723382 0.0359174362 -0.0113332741 0.0237001614 0.0047227320 -0.0015321525 -0.0118729049 -0.0114303326 -0.0018218235 -0.0257992001 0.0009751246 0.0014547745 0.0069541265 -0.0006695333 -0.0033516162 0.0135884960 -0.0001458123 -0.0000482912 -0.0026734491 Leave Link 1003 at Wed Apr 1 13:11:24 2009, MaxMem= 157286400 cpu: 1.7 (Enter /apps/gaussian/g03_e01/g03/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.004263051 -0.001691892 -0.018492948 2 6 0.018474003 -0.047361613 0.004168415 3 6 -0.081321701 0.058767881 0.023068884 4 6 -0.026822705 0.019977939 0.023358979 5 6 0.017268878 0.024676739 -0.017233763 6 6 0.097508087 -0.071001438 -0.010972338 7 6 -0.035917436 0.011333274 -0.023700161 8 1 -0.004722732 0.001532152 0.011872905 9 1 0.011430333 0.001821823 0.025799200 10 1 -0.000975125 -0.001454775 -0.006954126 11 1 0.000669533 0.003351616 -0.013588496 12 1 0.000145812 0.000048291 0.002673449 ------------------------------------------------------------------- Cartesian Forces: Max 0.097508087 RMS 0.030867992 Leave Link 716 at Wed Apr 1 13:11:25 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.120487004 RMS 0.021898911 Search for a local minimum. Step number 8 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- 0.00209 0.02042 0.02091 0.02115 0.02171 Eigenvalues --- 0.02353 0.02951 0.03243 0.04999 0.08699 Eigenvalues --- 0.11543 0.14212 0.15539 0.15808 0.15921 Eigenvalues --- 0.18371 0.20829 0.22051 0.34290 0.34365 Eigenvalues --- 0.34668 0.36285 0.36546 0.36550 0.36620 Eigenvalues --- 0.40434 0.44303 0.62593 2.31177 24.15308 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 Angle between quadratic step and forces= 67.31 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.010 Iteration 1 RMS(Cart)= 0.05249533 RMS(Int)= 0.00177931 Iteration 2 RMS(Cart)= 0.00249869 RMS(Int)= 0.00066237 Iteration 3 RMS(Cart)= 0.00000342 RMS(Int)= 0.00066236 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02954 0.00591 0.00000 -0.00398 -0.00398 2.02556 R2 3.13401 -0.03066 0.00000 0.02180 0.02138 3.15539 R3 3.09895 -0.02317 0.00000 0.03581 0.03571 3.13466 R4 2.79852 -0.12049 0.00000 -0.00050 -0.00014 2.79839 R5 2.90977 -0.01875 0.00000 0.02005 0.02016 2.92994 R6 2.04933 -0.00008 0.00000 0.00197 0.00197 2.05130 R7 3.09180 -0.00612 0.00000 0.03657 0.03636 3.12816 R8 2.04260 -0.00151 0.00000 -0.00370 -0.00370 2.03890 R9 3.00907 0.01076 0.00000 0.03191 0.03223 3.04130 R10 2.04598 0.00761 0.00000 -0.00076 -0.00076 2.04522 R11 2.04633 0.00096 0.00000 0.00179 0.00179 2.04812 R12 2.04709 0.00039 0.00000 0.00186 0.00186 2.04895 A1 2.06992 -0.00063 0.00000 0.00270 0.00381 2.07373 A2 2.12225 0.01067 0.00000 0.01231 0.01299 2.13525 A3 1.81216 -0.02558 0.00000 -0.03613 -0.03840 1.77376 A4 2.10341 -0.00026 0.00000 0.00040 -0.00028 2.10313 A5 2.08890 0.00089 0.00000 -0.00002 0.00028 2.08918 A6 2.08439 -0.00081 0.00000 -0.00165 -0.00130 2.08310 A7 1.68781 -0.04481 0.00000 -0.05710 -0.05909 1.62872 A8 2.05298 0.00325 0.00000 0.01949 0.02071 2.07369 A9 2.08066 0.01406 0.00000 0.01405 0.01487 2.09553 A10 1.94106 0.00077 0.00000 -0.03468 -0.03613 1.90493 A11 2.12181 -0.00570 0.00000 0.00463 0.00458 2.12639 A12 2.11304 0.00584 0.00000 0.00756 0.00730 2.12034 A13 2.06460 -0.01061 0.00000 -0.00578 -0.00631 2.05829 A14 2.10983 0.00479 0.00000 0.00389 0.00412 2.11395 A15 2.09616 0.00455 0.00000 0.00179 0.00212 2.09828 A16 2.00419 0.01064 0.00000 -0.01954 -0.02045 1.98374 A17 2.11988 -0.00770 0.00000 0.00780 0.00841 2.12830 A18 2.13726 -0.00517 0.00000 0.01184 0.01225 2.14951 D1 -2.47543 0.00907 0.00000 0.07591 0.07589 -2.39953 D2 -0.24075 -0.00531 0.00000 0.06129 0.06131 -0.17944 D3 1.39080 0.02176 0.00000 0.09445 0.09408 1.48488 D4 -2.65771 0.00738 0.00000 0.07984 0.07950 -2.57821 D5 2.90205 -0.01532 0.00000 -0.05180 -0.05114 2.85090 D6 -0.71678 -0.01160 0.00000 -0.09707 -0.09699 -0.81377 D7 -0.99179 -0.03520 0.00000 -0.07711 -0.07628 -1.06807 D8 1.67257 -0.03148 0.00000 -0.12239 -0.12212 1.55044 D9 0.29654 0.00980 0.00000 0.01504 0.01442 0.31096 D10 -3.01473 0.00178 0.00000 0.01455 0.01411 -3.00062 D11 -2.96782 0.00811 0.00000 0.00293 0.00269 -2.96513 D12 0.00410 0.00009 0.00000 0.00245 0.00238 0.00648 D13 0.21663 0.01071 0.00000 0.01083 0.01078 0.22740 D14 3.14030 -0.00073 0.00000 0.01263 0.01316 -3.12973 D15 -2.80252 0.01228 0.00000 0.02280 0.02236 -2.78016 D16 0.12115 0.00084 0.00000 0.02459 0.02474 0.14589 D17 -1.02694 -0.03649 0.00000 -0.05605 -0.05479 -1.08173 D18 2.33498 -0.02460 0.00000 -0.05725 -0.05660 2.27839 D19 3.04110 -0.01332 0.00000 -0.04395 -0.04322 2.99788 D20 0.11985 -0.00142 0.00000 -0.04515 -0.04503 0.07481 D21 0.11653 -0.00059 0.00000 0.01578 0.01540 0.13193 D22 -2.85676 0.00733 0.00000 0.01603 0.01550 -2.84126 D23 -2.55058 -0.00068 0.00000 0.06163 0.06185 -2.48873 D24 0.75932 0.00724 0.00000 0.06189 0.06194 0.82126 Item Value Threshold Converged? Maximum Force 0.120487 0.000450 NO RMS Force 0.021899 0.000300 NO Maximum Displacement 0.175890 0.001800 NO RMS Displacement 0.053679 0.001200 NO Predicted change in Energy=-1.850666D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 1 13:11:26 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 0.228880 2.256204 -1.226742 2 6 0 0.095032 1.298964 -0.763376 3 6 0 -0.036383 -1.491768 -0.128763 4 6 0 1.124777 0.852144 0.472777 5 6 0 -1.371866 0.795158 -0.175175 6 6 0 -1.333932 -0.798993 0.042474 7 6 0 1.292307 -0.693381 -0.095973 8 1 0 1.998651 1.455016 0.665142 9 1 0 -1.990280 1.435202 0.440656 10 1 0 -2.256764 -1.356895 0.151052 11 1 0 2.254450 -1.175099 -0.229568 12 1 0 -0.004871 -2.576551 -0.152503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.071882 0.000000 3 C 3.914488 2.864994 0.000000 4 C 2.379575 1.669759 2.684040 0.000000 5 C 2.408908 1.658791 2.648717 2.579984 0.000000 6 C 3.658896 2.663223 1.480843 2.992769 1.609387 7 C 3.333101 2.418332 1.550456 1.655352 3.052841 8 H 2.711682 2.385117 3.668132 1.078942 3.535807 9 H 2.894638 2.411799 3.564983 3.169316 1.082284 10 H 4.596872 3.663429 2.242004 4.051936 2.349639 11 H 4.107447 3.327014 2.314812 2.424699 4.127352 12 H 4.956223 3.924636 1.085500 3.663746 3.638353 6 7 8 9 10 6 C 0.000000 7 C 2.632005 0.000000 8 H 4.071166 2.386174 0.000000 9 H 2.362407 3.948950 3.995292 0.000000 10 H 1.083819 3.619002 5.126373 2.819697 0.000000 11 H 3.618280 1.084260 2.789883 5.027981 4.530891 12 H 2.228033 2.287400 4.575607 4.515290 2.578901 11 12 11 H 0.000000 12 H 2.659800 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): 4.8189161 4.5417199 2.5997748 Leave Link 202 at Wed Apr 1 13:11:28 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 186.1947620322 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 13:11:29 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.450D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Wed Apr 1 13:11:30 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 1 13:11:31 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= -227.910991007706 Leave Link 401 at Wed Apr 1 13:11:33 2009, MaxMem= 157286400 cpu: 0.2 (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 13:11:35 2009, MaxMem= 157286400 cpu: 1.5 (Enter /apps/gaussian/g03_e01/g03/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. 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-06 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. State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000774 CU -0.000330 UV -0.001105 TOTAL -227.667015 ITN= 1 MaxIt= 64 E= -227.6648058159 DE=-2.28D+02 Acc= 1.00D-06 Lan= 0 ITN= 2 MaxIt= 64 E= -227.6685389788 DE=-3.73D-03 Acc= 1.00D-06 Lan= 0 ITN= 3 MaxIt= 64 E= -227.6696174724 DE=-1.08D-03 Acc= 1.00D-06 Lan= 0 ITN= 4 MaxIt= 64 E= -227.6700046895 DE=-3.87D-04 Acc= 1.00D-06 Lan= 0 ITN= 5 MaxIt= 64 E= -227.6701681991 DE=-1.64D-04 Acc= 1.00D-06 Lan= 0 ITN= 6 MaxIt= 64 E= -227.6702453039 DE=-7.71D-05 Acc= 1.00D-06 Lan= 0 ITN= 7 MaxIt= 64 E= -227.6702844627 DE=-3.92D-05 Acc= 1.00D-06 Lan= 0 ITN= 8 MaxIt= 64 E= -227.6703053236 DE=-2.09D-05 Acc= 1.00D-06 Lan= 0 ITN= 9 MaxIt= 64 E= -227.6703167608 DE=-1.14D-05 Acc= 1.00D-06 Lan= 0 ITN= 10 MaxIt= 64 E= -227.6703231366 DE=-6.38D-06 Acc= 1.00D-06 Lan= 0 ITN= 11 MaxIt= 64 E= -227.6703267244 DE=-3.59D-06 Acc= 1.00D-06 Lan= 0 ITN= 12 MaxIt= 64 E= -227.6703287540 DE=-2.03D-06 Acc= 1.00D-06 Lan= 0 ITN= 13 MaxIt= 64 E= -227.6703299056 DE=-1.15D-06 Acc= 1.00D-06 Lan= 0 ITN= 14 MaxIt= 64 E= -227.6703305601 DE=-6.55D-07 Acc= 1.00D-06 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.7082537299 ( 135) 0.6535873 ( 40)-0.2708006 ( 158)-0.2627948 ( 76) 0.2406944 ( 140)-0.2119184 ( 137) 0.2032593 ( 141) 0.1960726 ( 120)-0.1666980 ( 73) 0.1587019 ( 69) 0.1579526 ( 107) 0.1478339 ( 98)-0.1200440 ( 149)-0.1136419 ( 43) 0.1114867 ( 124) 0.1009961 ( 103)-0.0941123 ( 90) 0.0840641 ( 116)-0.0752798 ( 110)-0.0721866 ( 75) 0.0707254 ( 122) 0.0627571 ( 57) 0.0625062 ( 133) 0.0623315 ( 70) 0.0567810 ( 56) 0.0548842 ( 14) 0.0520482 ( 37)-0.0488309 ( 99)-0.0473322 ( 136)-0.0459713 ( 163) 0.0443132 ( 101)-0.0440355 ( 104)-0.0425358 ( 109)-0.0418188 ( 86)-0.0403096 ( 31)-0.0396709 ( 96)-0.0360928 ( 78) 0.0347090 ( 34)-0.0343791 ( 95) 0.0332984 ( 35) 0.0314334 ( 161) 0.0314001 ( 63)-0.0311363 ( 79) 0.0305327 ( 113) 0.0304417 ( 88)-0.0290291 ( 29)-0.0288230 ( 152)-0.0283415 ( 160) 0.0267461 ( 147) 0.0260572 ( 175)-0.0256262 ( ( 2) EIGENVALUE -227.6703309325 ( 124) 0.5495525 ( 113)-0.3012982 ( 107) 0.2803912 ( 93) 0.2265896 ( 149) 0.2099102 ( 141) 0.2011048 ( 120) 0.1989710 ( 86)-0.1896251 ( 110)-0.1786106 ( 40) 0.1606616 ( 75) 0.1563356 ( 73) 0.1349272 ( 158) 0.1312906 ( 101)-0.1186550 ( 74)-0.0982921 ( 83)-0.0978681 ( 47)-0.0954562 ( 126)-0.0948819 ( 140) 0.0932542 ( 125)-0.0865344 ( 56)-0.0848014 ( 109)-0.0837143 ( 90)-0.0830957 ( 88)-0.0783971 ( 154) 0.0736907 ( 165) 0.0713789 ( 97) 0.0699818 ( 71) 0.0674031 ( 63)-0.0621580 ( 57)-0.0582682 ( 122)-0.0576180 ( 87)-0.0565562 ( 163)-0.0553340 ( 45) 0.0529037 ( 21) 0.0512767 ( 157) 0.0483242 ( 82)-0.0482872 ( 147) 0.0481687 ( 43)-0.0478124 ( 27) 0.0464671 ( 131) 0.0461462 ( 155) 0.0442985 ( 35) 0.0420799 ( 51)-0.0410309 ( 156)-0.0407371 ( 62)-0.0406515 ( 115)-0.0400700 ( 114) 0.0383455 ( 94)-0.0380493 ( 104)-0.0373969 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.531375D+00 2 0.910870D-01 0.143519D+01 3 -0.932913D-01 -0.159861D+00 0.539726D+00 4 0.250866D-01 -0.770380D-01 -0.293643D+00 0.148783D+01 5 -0.702385D-01 0.990186D-01 -0.822499D-03 -0.650057D-01 0.183881D+00 6 0.382949D-01 -0.237989D-01 -0.870581D-01 -0.419244D-01 0.357632D-02 6 6 0.182200D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 0.943170D+00 2 -0.911058D-01 0.105895D+01 3 0.932880D-01 0.159861D+00 0.629727D+00 4 -0.250850D-01 0.770369D-01 0.293645D+00 0.136656D+01 5 0.702418D-01 -0.990208D-01 0.824415D-03 0.650077D-01 0.202703D+00 6 -0.382952D-01 0.237990D-01 0.870610D-01 0.419270D-01 -0.357689D-02 6 6 0.179889D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 0.665350D-01 2 0.479002D+00 -0.628334D-01 3 -0.680702D-01 0.275879D+00 -0.484276D-01 4 -0.283694D+00 0.113620D-01 0.337643D+00 0.467658D-01 5 -0.406870D-01 -0.120455D+00 -0.608177D-02 0.854791D-01 -0.636236D-02 6 0.214810D-01 0.721918D-02 0.140317D+00 0.822474D-02 0.214371D-02 6 6 0.432253D-02 Density Matrix for State 1 1 2 3 4 5 1 0.531375D+00 2 0.910870D-01 0.143519D+01 3 -0.932913D-01 -0.159861D+00 0.539726D+00 4 0.250866D-01 -0.770380D-01 -0.293643D+00 0.148783D+01 5 -0.702385D-01 0.990186D-01 -0.822499D-03 -0.650057D-01 0.183881D+00 6 0.382949D-01 -0.237989D-01 -0.870581D-01 -0.419244D-01 0.357632D-02 6 6 0.182200D+01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.737273D+00 2 -0.941150D-05 0.124707D+01 3 -0.162444D-05 -0.560395D-07 0.584726D+00 4 0.797634D-06 -0.536912D-06 0.969362D-06 0.142720D+01 5 0.165162D-05 -0.112679D-05 0.957903D-06 0.992829D-06 0.193292D+00 6 -0.155587D-06 0.219158D-07 0.145407D-05 0.127271D-05 -0.284511D-06 6 6 0.181044D+01 MCSCF converged. Leave Link 510 at Wed Apr 1 13:11:38 2009, MaxMem= 157286400 cpu: 1.4 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 36 NBasis= 36 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 36 NOA= 21 NOB= 21 NVA= 15 NVB= 15 Leave Link 801 at Wed Apr 1 13:11:40 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Not using compressed storage, NAtomX= 12. Will process 12 centers per pass. Leave Link 1101 at Wed Apr 1 13:11:42 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1003.exe) Gradient Difference/Derivative Coupling Calculation CP-MCSCF equations will not be solved NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 6 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 12. State 2 State 1 Energy difference= -0.0379228 Derivative Coupling -0.0004502633 0.0003219926 -0.0010930642 0.0270616121 -0.0024051159 0.0050859443 0.0407177407 0.0002038528 -0.0018505606 -0.0154335999 0.0323747341 0.0000019736 -0.0095825826 -0.0243537902 0.0038208505 -0.0211866953 0.0302799362 0.0010882795 -0.0219200254 -0.0380192503 -0.0059642267 0.0001474932 -0.0001517908 0.0004453551 0.0008714469 -0.0004647178 0.0018166627 0.0001136434 0.0002932390 0.0015083585 -0.0005291188 0.0017599316 -0.0030739746 0.0001903492 0.0001609786 -0.0017855980 Unscaled Gradient Difference -0.0030276416 0.0047135844 0.0028263698 0.0065398591 0.0069807046 0.0260095726 0.0565082608 0.0014378865 -0.0060184528 -0.0106453217 0.0036422146 -0.0325462362 0.0007611365 -0.0396282774 -0.0003564222 -0.0284008395 0.0532412828 0.0005768614 -0.0226556715 -0.0304251298 0.0134362175 0.0040124986 -0.0000294198 -0.0021355752 -0.0031942088 -0.0000496788 -0.0050761048 0.0001348783 0.0005630358 0.0030884080 -0.0003915431 -0.0006238839 0.0029062621 0.0003585929 0.0001776811 -0.0027109003 Gradient of iOther State 0.0071756714 -0.0204566549 0.0042499039 0.0257810421 0.0357732304 -0.1594929154 -0.0369633660 -0.0710604051 -0.0075666545 0.0515553468 0.0765053479 0.1654850437 -0.0855773936 0.1021754966 0.0379498877 -0.0484025332 -0.0916192741 0.0183834073 0.0951825698 -0.0264107540 -0.0567994710 -0.0139748026 -0.0031305452 -0.0007102941 0.0065209867 -0.0038149678 0.0057976218 0.0001715409 -0.0004620649 -0.0030943538 -0.0004097514 0.0035933461 -0.0081041487 -0.0010593109 -0.0010927549 0.0039019730 Gradient of iVec State. 0.0041480298 -0.0157430706 0.0070762737 0.0323209012 0.0427539350 -0.1334833428 0.0195448947 -0.0696225186 -0.0135851073 0.0409100252 0.0801475625 0.1329388074 -0.0848162571 0.0625472192 0.0375934656 -0.0768033727 -0.0383779913 0.0189602686 0.0725268983 -0.0568358838 -0.0433632534 -0.0099623040 -0.0031599650 -0.0028458693 0.0033267779 -0.0038646466 0.0007215170 0.0003064192 0.0001009709 -0.0000059458 -0.0008012944 0.0029694622 -0.0051978866 -0.0007007180 -0.0009150738 0.0011910728 The angle between DerCp and UGrDif has cos= 0.785 and it is: 0.669 rad or : 38.31 degrees. The length**2 of DerCp is:0.0078 and GrDif is:0.0121 But the length of DerCp is:0.0881 and GrDif is:0.1102 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.0881) and UGrDif(L=0.1102) is 38.31 degs Angle of Force (L=0.2881) and UGrDif(L=0.1102) is 107.20 degs Angle of Force (L=0.2881) and DerCp (L=0.0881) is 81.80 degs Angle of UGrDif(L=0.1102) and DerCp (L=0.0881) is 38.31 degs Angle of UGrDif(L=0.1102) and Force (L=0.2131) is 90.00 degs Angle of Dercpl(L=0.0881) and Force (L=0.2131) is 90.00 degs Projected Gradient of iVec State. -0.0028144391 -0.0036953034 0.0184005721 -0.0358112338 0.0697840950 -0.0775533716 0.0464767582 -0.0662840698 -0.0243791923 0.0605847247 -0.0129600517 0.0426575982 -0.0521559249 0.0302680655 0.0244240258 -0.0880371436 0.0127676823 0.0170909147 0.0795665962 -0.0200225756 0.0129192388 0.0006971326 -0.0027576614 -0.0101891931 -0.0083112989 -0.0025209291 -0.0191497910 0.0003182436 0.0007278460 0.0037518812 -0.0002005113 -0.0043716684 0.0126631263 -0.0003129037 -0.0009354294 -0.0006358091 Projected Ivec Gradient: RMS= 0.03552 MAX= 0.08804 SCoeff= 0.6883720504785064 Scaled Projected Gradient of iVec State. -0.0048985830 -0.0004506037 0.0203461661 -0.0313093775 0.0745894169 -0.0596491088 0.0853754655 -0.0652942689 -0.0285221270 0.0532567828 -0.0104528530 0.0202536789 -0.0516319797 0.0029890669 0.0241786747 -0.1075874877 0.0494174933 0.0174880100 0.0639710651 -0.0409663846 0.0221683554 0.0034592245 -0.0027779132 -0.0116592633 -0.0105101030 -0.0025551265 -0.0226440397 0.0004110901 0.0011154241 0.0058778550 -0.0004700386 -0.0048011326 0.0146637159 -0.0000660584 -0.0008131187 -0.0025019170 Leave Link 1003 at Wed Apr 1 13:11:44 2009, MaxMem= 157286400 cpu: 1.7 (Enter /apps/gaussian/g03_e01/g03/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.004898583 0.000450604 -0.020346166 2 6 0.031309378 -0.074589417 0.059649109 3 6 -0.085375466 0.065294269 0.028522127 4 6 -0.053256783 0.010452853 -0.020253679 5 6 0.051631980 -0.002989067 -0.024178675 6 6 0.107587488 -0.049417493 -0.017488010 7 6 -0.063971065 0.040966385 -0.022168355 8 1 -0.003459224 0.002777913 0.011659263 9 1 0.010510103 0.002555127 0.022644040 10 1 -0.000411090 -0.001115424 -0.005877855 11 1 0.000470039 0.004801133 -0.014663716 12 1 0.000066058 0.000813119 0.002501917 ------------------------------------------------------------------- Cartesian Forces: Max 0.107587488 RMS 0.037702247 Leave Link 716 at Wed Apr 1 13:11:46 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.142485250 RMS 0.029584949 Search for a local minimum. Step number 9 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- 0.01242 0.02087 0.02105 0.02153 0.02229 Eigenvalues --- 0.02694 0.03106 0.04306 0.05233 0.08234 Eigenvalues --- 0.11274 0.13797 0.15551 0.15804 0.15904 Eigenvalues --- 0.20013 0.21713 0.22714 0.34363 0.34438 Eigenvalues --- 0.34656 0.36546 0.36547 0.36583 0.38543 Eigenvalues --- 0.40425 0.53355 0.63763 2.44147 24.83720 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 Angle between quadratic step and forces= 73.15 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.074 Iteration 1 RMS(Cart)= 0.05926206 RMS(Int)= 0.00210888 Iteration 2 RMS(Cart)= 0.00319862 RMS(Int)= 0.00075777 Iteration 3 RMS(Cart)= 0.00000528 RMS(Int)= 0.00075776 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00075776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02556 0.00980 0.00000 -0.00334 -0.00334 2.02223 R2 3.15539 -0.08423 0.00000 0.02404 0.02357 3.17896 R3 3.13466 -0.05038 0.00000 0.03972 0.03993 3.17459 R4 2.79839 -0.14249 0.00000 -0.00705 -0.00684 2.79154 R5 2.92994 -0.03198 0.00000 0.02820 0.02803 2.95796 R6 2.05130 -0.00086 0.00000 0.00250 0.00250 2.05379 R7 3.12816 -0.03631 0.00000 0.03092 0.03068 3.15884 R8 2.03890 0.00086 0.00000 -0.00277 -0.00277 2.03613 R9 3.04130 -0.02072 0.00000 0.02498 0.02548 3.06678 R10 2.04522 0.00846 0.00000 -0.00137 -0.00137 2.04385 R11 2.04812 0.00034 0.00000 0.00194 0.00194 2.05006 R12 2.04895 0.00011 0.00000 0.00236 0.00236 2.05131 A1 2.07373 -0.00381 0.00000 0.00627 0.00745 2.08118 A2 2.13525 0.01155 0.00000 0.01251 0.01344 2.14868 A3 1.77376 -0.02574 0.00000 -0.01716 -0.01923 1.75453 A4 2.10313 -0.00824 0.00000 0.00152 0.00020 2.10333 A5 2.08918 0.00514 0.00000 0.00029 0.00097 2.09016 A6 2.08310 0.00316 0.00000 -0.00268 -0.00201 2.08109 A7 1.62872 -0.05872 0.00000 -0.09064 -0.09296 1.53577 A8 2.07369 0.00373 0.00000 0.01960 0.02026 2.09395 A9 2.09553 0.01962 0.00000 0.00882 0.00915 2.10467 A10 1.90493 0.00665 0.00000 -0.03963 -0.04077 1.86417 A11 2.12639 -0.01184 0.00000 0.00526 0.00517 2.13157 A12 2.12034 0.00777 0.00000 0.01073 0.01035 2.13069 A13 2.05829 -0.02082 0.00000 -0.01177 -0.01263 2.04566 A14 2.11395 0.00878 0.00000 0.00565 0.00596 2.11991 A15 2.09828 0.01017 0.00000 0.00349 0.00389 2.10217 A16 1.98374 0.01767 0.00000 -0.02021 -0.02155 1.96219 A17 2.12830 -0.01109 0.00000 0.00608 0.00694 2.13524 A18 2.14951 -0.00947 0.00000 0.01080 0.01127 2.16078 D1 -2.39953 0.00899 0.00000 0.10292 0.10267 -2.29687 D2 -0.17944 -0.00794 0.00000 0.05691 0.05695 -0.12249 D3 1.48488 0.02233 0.00000 0.09685 0.09638 1.58126 D4 -2.57821 0.00540 0.00000 0.05083 0.05066 -2.52755 D5 2.85090 -0.01943 0.00000 -0.05478 -0.05423 2.79668 D6 -0.81377 -0.01161 0.00000 -0.09574 -0.09565 -0.90941 D7 -1.06807 -0.04298 0.00000 -0.05267 -0.05188 -1.11996 D8 1.55044 -0.03516 0.00000 -0.09363 -0.09330 1.45714 D9 0.31096 0.00935 0.00000 0.02020 0.01968 0.33064 D10 -3.00062 -0.00219 0.00000 0.00295 0.00250 -2.99812 D11 -2.96513 0.01010 0.00000 0.01250 0.01246 -2.95267 D12 0.00648 -0.00144 0.00000 -0.00475 -0.00472 0.00176 D13 0.22740 0.01537 0.00000 0.04968 0.04986 0.27726 D14 -3.12973 0.00023 0.00000 0.03449 0.03535 -3.09438 D15 -2.78016 0.01447 0.00000 0.05712 0.05682 -2.72334 D16 0.14589 -0.00067 0.00000 0.04194 0.04230 0.18819 D17 -1.08173 -0.04540 0.00000 -0.08044 -0.07834 -1.16007 D18 2.27839 -0.02989 0.00000 -0.06430 -0.06288 2.21551 D19 2.99788 -0.01519 0.00000 -0.04055 -0.03996 2.95792 D20 0.07481 0.00033 0.00000 -0.02442 -0.02450 0.05031 D21 0.13193 -0.00726 0.00000 -0.02741 -0.02778 0.10415 D22 -2.84126 0.00428 0.00000 -0.01056 -0.01102 -2.85228 D23 -2.48873 -0.00809 0.00000 0.01525 0.01544 -2.47329 D24 0.82126 0.00345 0.00000 0.03210 0.03220 0.85346 Item Value Threshold Converged? Maximum Force 0.142485 0.000450 NO RMS Force 0.029585 0.000300 NO Maximum Displacement 0.191960 0.001800 NO RMS Displacement 0.060976 0.001200 NO Predicted change in Energy=-1.819430D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 1 13:11:47 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 0.291154 2.160722 -1.302808 2 6 0 0.119089 1.246520 -0.773867 3 6 0 -0.045522 -1.479942 -0.141436 4 6 0 1.098914 0.858859 0.537455 5 6 0 -1.386055 0.802600 -0.174189 6 6 0 -1.342247 -0.802337 0.062379 7 6 0 1.289074 -0.662119 -0.129376 8 1 0 1.957408 1.468266 0.766723 9 1 0 -1.971700 1.460038 0.453959 10 1 0 -2.261352 -1.364714 0.188343 11 1 0 2.253846 -1.122319 -0.318464 12 1 0 -0.002609 -2.565572 -0.168720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.070117 0.000000 3 C 3.836218 2.803687 0.000000 4 C 2.394555 1.682232 2.690839 0.000000 5 C 2.435427 1.679922 2.647282 2.585474 0.000000 6 C 3.648486 2.651909 1.477222 2.990742 1.622869 7 C 3.215776 2.329621 1.565288 1.671586 3.050201 8 H 2.745698 2.408736 3.678099 1.077475 3.536549 9 H 2.949185 2.434038 3.564847 3.130025 1.081561 10 H 4.600817 3.662088 2.243198 4.044447 2.365338 11 H 3.949615 3.221177 2.333736 2.447761 4.120074 12 H 4.869323 3.861743 1.086821 3.665892 3.641227 6 7 8 9 10 6 C 0.000000 7 C 2.642022 0.000000 8 H 4.066873 2.405868 0.000000 9 H 2.380732 3.934015 3.941545 0.000000 10 H 1.084846 3.633196 5.114512 2.851960 0.000000 11 H 3.630332 1.085506 2.824294 5.012030 4.550013 12 H 2.226440 2.300680 4.581328 4.524443 2.582920 11 12 11 H 0.000000 12 H 2.682721 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): 4.8671909 4.4745688 2.6421143 Leave Link 202 at Wed Apr 1 13:11:49 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 186.0952131426 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 13:11:50 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 2.460D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Wed Apr 1 13:11:51 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 1 13:11:53 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= -227.875930811242 Leave Link 401 at Wed Apr 1 13:11:54 2009, MaxMem= 157286400 cpu: 0.2 (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 13:11:57 2009, MaxMem= 157286400 cpu: 1.5 (Enter /apps/gaussian/g03_e01/g03/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. 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-06 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. State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.001093 CU -0.000447 UV -0.001445 TOTAL -227.645466 ITN= 1 MaxIt= 64 E= -227.6424812342 DE=-2.28D+02 Acc= 1.00D-06 Lan= 0 ITN= 2 MaxIt= 64 E= -227.6474430862 DE=-4.96D-03 Acc= 1.00D-06 Lan= 0 ITN= 3 MaxIt= 64 E= -227.6488418900 DE=-1.40D-03 Acc= 1.00D-06 Lan= 0 ITN= 4 MaxIt= 64 E= -227.6493273825 DE=-4.85D-04 Acc= 1.00D-06 Lan= 0 ITN= 5 MaxIt= 64 E= -227.6495252838 DE=-1.98D-04 Acc= 1.00D-06 Lan= 0 ITN= 6 MaxIt= 64 E= -227.6496166017 DE=-9.13D-05 Acc= 1.00D-06 Lan= 0 ITN= 7 MaxIt= 64 E= -227.6496622064 DE=-4.56D-05 Acc= 1.00D-06 Lan= 0 ITN= 8 MaxIt= 64 E= -227.6496862122 DE=-2.40D-05 Acc= 1.00D-06 Lan= 0 ITN= 9 MaxIt= 64 E= -227.6496992746 DE=-1.31D-05 Acc= 1.00D-06 Lan= 0 ITN= 10 MaxIt= 64 E= -227.6497065277 DE=-7.25D-06 Acc= 1.00D-06 Lan= 0 ITN= 11 MaxIt= 64 E= -227.6497106054 DE=-4.08D-06 Acc= 1.00D-06 Lan= 0 ITN= 12 MaxIt= 64 E= -227.6497129159 DE=-2.31D-06 Acc= 1.00D-06 Lan= 0 ITN= 13 MaxIt= 64 E= -227.6497142321 DE=-1.32D-06 Acc= 1.00D-06 Lan= 0 ITN= 14 MaxIt= 64 E= -227.6497149849 DE=-7.53D-07 Acc= 1.00D-06 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.6709300583 ( 135) 0.5942931 ( 158)-0.2883727 ( 40)-0.2847252 ( 76) 0.2834153 ( 137) 0.2370375 ( 149)-0.2280543 ( 140)-0.2248340 ( 120)-0.2018921 ( 69) 0.1623338 ( 43) 0.1236483 ( 90) 0.1171539 ( 141) 0.1167826 ( 56) 0.1157951 ( 98)-0.1150856 ( 124) 0.1047980 ( 57) 0.0922361 ( 107) 0.0889372 ( 122) 0.0885344 ( 103)-0.0865883 ( 73) 0.0859877 ( 133) 0.0688294 ( 37)-0.0600358 ( 14) 0.0571242 ( 70) 0.0557998 ( 99)-0.0552278 ( 163) 0.0479949 ( 117) 0.0477491 ( 75) 0.0431107 ( 136)-0.0418277 ( 86)-0.0409917 ( 31)-0.0405445 ( 96)-0.0405179 ( 79) 0.0387500 ( 116)-0.0383375 ( 110)-0.0344888 ( 82) 0.0339232 ( 152)-0.0333833 ( 161) 0.0303449 ( 159) 0.0297486 ( 48)-0.0292108 ( 172) 0.0273410 ( 22)-0.0271916 ( 109)-0.0262041 ( 10) 0.0260481 ( 160) 0.0254159 ( 104)-0.0252705 ( 15)-0.0245831 ( 139) 0.0241778 ( 39) 0.0237584 ( 151)-0.0230638 ( ( 2) EIGENVALUE -227.6497154169 ( 124) 0.6210059 ( 141) 0.3022892 ( 107) 0.2837986 ( 113)-0.2626575 ( 86)-0.2257047 ( 93) 0.2101126 ( 73) 0.2075380 ( 75) 0.1526879 ( 83)-0.1187647 ( 149) 0.1153720 ( 126)-0.1050155 ( 47)-0.0985995 ( 74)-0.0979388 ( 125)-0.0973727 ( 120) 0.0928243 ( 88)-0.0909994 ( 40) 0.0871184 ( 109)-0.0864714 ( 158) 0.0789427 ( 110)-0.0762333 ( 154) 0.0755269 ( 147) 0.0702638 ( 63)-0.0643907 ( 104)-0.0632155 ( 45) 0.0625192 ( 71) 0.0608180 ( 97) 0.0600076 ( 87)-0.0599141 ( 140) 0.0595152 ( 165) 0.0591607 ( 35) 0.0530860 ( 34)-0.0518079 ( 21) 0.0516255 ( 56)-0.0512643 ( 116)-0.0501019 ( 155) 0.0492675 ( 76)-0.0485264 ( 101)-0.0480379 ( 135)-0.0442656 ( 137)-0.0440711 ( 90)-0.0439385 ( 27) 0.0432652 ( 51)-0.0423507 ( 156)-0.0412004 ( 157) 0.0405153 ( 94)-0.0400479 ( 131) 0.0400418 ( 114) 0.0399023 ( 143) 0.0394487 ( 53) 0.0355455 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.569715D+00 2 0.106870D+00 0.136428D+01 3 -0.855460D-01 -0.266542D+00 0.622292D+00 4 -0.406750D-01 -0.989032D-01 -0.348492D+00 0.143633D+01 5 -0.506494D-01 0.122176D+00 0.528578D-03 -0.104010D+00 0.193047D+00 6 0.290900D-01 -0.279385D-01 -0.122900D+00 -0.410055D-01 0.310316D-02 6 6 0.181433D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 0.982319D+00 2 -0.106900D+00 0.100118D+01 3 0.855409D-01 0.266556D+00 0.583985D+00 4 0.406773D-01 0.988928D-01 0.348487D+00 0.143056D+01 5 0.506527D-01 -0.122178D+00 -0.527016D-03 0.104014D+00 0.196316D+00 6 -0.290901D-01 0.279368D-01 0.122906D+00 0.410077D-01 -0.310398D-02 6 6 0.180565D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 0.677328D-01 2 0.439464D+00 -0.547506D-01 3 -0.162346D+00 0.164895D+00 -0.396311D-01 4 -0.264195D+00 0.264024D-01 0.195777D+00 0.278148D-01 5 -0.734990D-01 -0.688818D-01 -0.187037D-02 0.482586D-01 -0.309524D-02 6 0.510625D-01 0.735766D-02 0.864163D-01 -0.465405D-03 0.310056D-02 6 6 0.192933D-02 Density Matrix for State 1 1 2 3 4 5 1 0.569715D+00 2 0.106870D+00 0.136428D+01 3 -0.855460D-01 -0.266542D+00 0.622292D+00 4 -0.406750D-01 -0.989032D-01 -0.348492D+00 0.143633D+01 5 -0.506494D-01 0.122176D+00 0.528578D-03 -0.104010D+00 0.193047D+00 6 0.290900D-01 -0.279385D-01 -0.122900D+00 -0.410055D-01 0.310316D-02 6 6 0.181433D+01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.776017D+00 2 -0.149479D-04 0.118273D+01 3 -0.259276D-05 0.691346D-05 0.603139D+00 4 0.117570D-05 -0.519912D-05 -0.259460D-05 0.143345D+01 5 0.167545D-05 -0.106242D-05 0.780797D-06 0.192762D-05 0.194681D+00 6 -0.154538D-07 -0.877508D-06 0.279273D-05 0.110056D-05 -0.410495D-06 6 6 0.180999D+01 MCSCF converged. Leave Link 510 at Wed Apr 1 13:12:00 2009, MaxMem= 157286400 cpu: 1.4 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 36 NBasis= 36 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 36 NOA= 21 NOB= 21 NVA= 15 NVB= 15 Leave Link 801 at Wed Apr 1 13:12:01 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Not using compressed storage, NAtomX= 12. Will process 12 centers per pass. Leave Link 1101 at Wed Apr 1 13:12:02 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l1003.exe) Gradient Difference/Derivative Coupling Calculation CP-MCSCF equations will not be solved NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 6 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 12. State 2 State 1 Energy difference= -0.0212146 Derivative Coupling 0.0000317607 -0.0003287475 -0.0014964511 0.0233064994 -0.0068685543 0.0041738681 0.0229953383 -0.0000286453 -0.0004527422 -0.0121921021 0.0260990721 0.0051621558 -0.0043487520 -0.0145923935 0.0030237244 -0.0117650983 0.0168840867 0.0009849125 -0.0178071829 -0.0233804155 -0.0099270150 -0.0006262512 -0.0000589778 0.0006302371 0.0008185848 -0.0002447598 0.0017025714 0.0001059224 0.0001568523 0.0008065378 -0.0005463990 0.0022425674 -0.0034004416 0.0000276800 0.0001199153 -0.0012073572 Unscaled Gradient Difference -0.0040000597 0.0056115671 0.0024054053 0.0023699467 0.0209724285 0.0184125125 0.0739681860 0.0026361282 -0.0084442694 -0.0107478624 0.0117883529 -0.0291867349 -0.0027393219 -0.0414898531 0.0014138380 -0.0366830568 0.0590221398 0.0030565808 -0.0229051337 -0.0589822466 0.0161322577 0.0037657677 0.0001740579 -0.0016848536 -0.0027525955 -0.0002159205 -0.0039549100 0.0001524010 0.0005801528 0.0030061038 -0.0007865585 -0.0003862883 0.0029085311 0.0003582871 0.0002894811 -0.0040644613 Gradient of iOther State 0.0065728710 -0.0219435104 0.0074752229 0.0369543214 0.0171005852 -0.1649935206 -0.0430857780 -0.0694401065 -0.0078747853 0.0480642871 0.0760486370 0.1756573958 -0.0899658340 0.1121826941 0.0407317763 -0.0445273300 -0.0968670260 0.0204864198 0.0971691262 -0.0088829868 -0.0668925234 -0.0148559099 -0.0047022245 -0.0013340370 0.0050719197 -0.0043053887 0.0026117312 -0.0006651536 -0.0006205419 -0.0023358869 0.0003762111 0.0035538526 -0.0076887276 -0.0011087310 -0.0021239842 0.0041569346 Gradient of iVec State. 0.0025728114 -0.0163319433 0.0098806283 0.0393242681 0.0380730138 -0.1465810081 0.0308824080 -0.0668039783 -0.0163190547 0.0373164247 0.0878369900 0.1464706609 -0.0927051559 0.0706928410 0.0421456143 -0.0812103867 -0.0378448861 0.0235430006 0.0742639925 -0.0678652334 -0.0507602656 -0.0110901422 -0.0045281666 -0.0030188906 0.0023193242 -0.0045213092 -0.0013431788 -0.0005127527 -0.0000403890 0.0006702169 -0.0004103475 0.0031675643 -0.0047801965 -0.0007504439 -0.0018345031 0.0000924733 The angle between DerCp and UGrDif has cos= 0.688 and it is: 0.812 rad or : 46.50 degrees. The length**2 of DerCp is:0.0036 and GrDif is:0.0184 But the length of DerCp is:0.0604 and GrDif is:0.1357 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.0604) and UGrDif(L=0.1357) is 46.50 degs Angle of Force (L=0.3130) and UGrDif(L=0.1357) is 94.93 degs Angle of Force (L=0.3130) and DerCp (L=0.0604) is 77.83 degs Angle of UGrDif(L=0.1357) and DerCp (L=0.0604) is 46.50 degs Angle of UGrDif(L=0.1357) and Force (L=0.2893) is 90.00 degs Angle of Dercpl(L=0.0604) and Force (L=0.2893) is 90.00 degs Projected Gradient of iVec State. -0.0015651816 -0.0097710892 0.0162978782 -0.0202558749 0.0775921485 -0.1390224454 0.0446850581 -0.0640564334 -0.0236721661 0.0588488159 0.0303745245 0.1031654500 -0.0839159364 0.0674556996 0.0355369979 -0.0870954451 -0.0229356801 0.0240211425 0.0984094651 -0.0654575465 -0.0080122683 -0.0056085731 -0.0041949353 -0.0064023306 -0.0026470256 -0.0040891968 -0.0098788060 -0.0006400067 0.0001303826 0.0015715804 0.0002456845 -0.0031878160 0.0072104148 -0.0004609803 -0.0018600577 -0.0008154475 Projected Ivec Gradient: RMS= 0.04821 MAX= 0.13902 SCoeff= 0.3127704283429903 Scaled Projected Gradient of iVec State. -0.0028162820 -0.0080159570 0.0170502179 -0.0195146256 0.0841517039 -0.1332635560 0.0678201194 -0.0632319305 -0.0263132838 0.0554872023 0.0340615727 0.0940367025 -0.0847727153 0.0544789005 0.0359792046 -0.0985688205 -0.0044753001 0.0249771506 0.0912454167 -0.0839054491 -0.0029665751 -0.0044307523 -0.0041404952 -0.0069293030 -0.0035079561 -0.0041567303 -0.0111157849 -0.0005923402 0.0003118372 0.0025118007 -0.0000003277 -0.0033086355 0.0081201174 -0.0003489187 -0.0017695166 -0.0020866908 Leave Link 1003 at Wed Apr 1 13:12:05 2009, MaxMem= 157286400 cpu: 1.7 (Enter /apps/gaussian/g03_e01/g03/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.002816282 0.008015957 -0.017050218 2 6 0.019514626 -0.084151704 0.133263556 3 6 -0.067820119 0.063231930 0.026313284 4 6 -0.055487202 -0.034061573 -0.094036702 5 6 0.084772715 -0.054478900 -0.035979205 6 6 0.098568820 0.004475300 -0.024977151 7 6 -0.091245417 0.083905449 0.002966575 8 1 0.004430752 0.004140495 0.006929303 9 1 0.003507956 0.004156730 0.011115785 10 1 0.000592340 -0.000311837 -0.002511801 11 1 0.000000328 0.003308636 -0.008120117 12 1 0.000348919 0.001769517 0.002086691 ------------------------------------------------------------------- Cartesian Forces: Max 0.133263556 RMS 0.048725124 Leave Link 716 at Wed Apr 1 13:12:06 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.135435677 RMS 0.034952600 Search for a local minimum. Step number 10 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- 0.02103 0.02114 0.02151 0.02185 0.02483 Eigenvalues --- 0.02954 0.03261 0.05255 0.07365 0.10616 Eigenvalues --- 0.11105 0.13455 0.15483 0.15752 0.15892 Eigenvalues --- 0.20115 0.22128 0.26346 0.34364 0.34486 Eigenvalues --- 0.34650 0.36546 0.36547 0.36586 0.40142 Eigenvalues --- 0.42198 0.63211 0.85315 2.41231 24.99330 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 Angle between quadratic step and forces= 79.70 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.481 Iteration 1 RMS(Cart)= 0.05515450 RMS(Int)= 0.00192810 Iteration 2 RMS(Cart)= 0.00231308 RMS(Int)= 0.00083230 Iteration 3 RMS(Cart)= 0.00000269 RMS(Int)= 0.00083230 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02223 0.01572 0.00000 0.00507 0.00507 2.02729 R2 3.17896 -0.12573 0.00000 0.01371 0.01337 3.19233 R3 3.17459 -0.07955 0.00000 0.03658 0.03737 3.21196 R4 2.79154 -0.13544 0.00000 -0.03486 -0.03556 2.75599 R5 2.95796 -0.04558 0.00000 0.02806 0.02760 2.98556 R6 2.05379 -0.00180 0.00000 0.00217 0.00217 2.05597 R7 3.15884 -0.09014 0.00000 0.00739 0.00795 3.16679 R8 2.03613 0.00738 0.00000 0.00390 0.00390 2.04003 R9 3.06678 -0.06905 0.00000 0.01045 0.01048 3.07726 R10 2.04385 0.00710 0.00000 -0.00021 -0.00021 2.04364 R11 2.05006 -0.00063 0.00000 0.00194 0.00194 2.05200 R12 2.05131 0.00003 0.00000 0.00296 0.00296 2.05427 A1 2.08118 -0.00836 0.00000 0.00449 0.00338 2.08457 A2 2.14868 0.00394 0.00000 -0.00504 -0.00678 2.14190 A3 1.75453 -0.00309 0.00000 0.05671 0.05673 1.81126 A4 2.10333 -0.01085 0.00000 0.00927 0.00732 2.11065 A5 2.09016 0.00705 0.00000 -0.00078 0.00015 2.09031 A6 2.08109 0.00448 0.00000 -0.00554 -0.00482 2.07627 A7 1.53577 -0.05301 0.00000 -0.09211 -0.09223 1.44354 A8 2.09395 0.00632 0.00000 0.01904 0.01740 2.11135 A9 2.10467 0.01912 0.00000 -0.00740 -0.00809 2.09658 A10 1.86417 0.00954 0.00000 -0.02321 -0.02379 1.84038 A11 2.13157 -0.01500 0.00000 -0.01517 -0.01586 2.11570 A12 2.13069 0.00738 0.00000 -0.00559 -0.00727 2.12342 A13 2.04566 -0.02430 0.00000 -0.01013 -0.01153 2.03413 A14 2.11991 0.00925 0.00000 0.00223 0.00297 2.12288 A15 2.10217 0.01278 0.00000 0.00358 0.00388 2.10606 A16 1.96219 0.02335 0.00000 0.00517 0.00408 1.96628 A17 2.13524 -0.01274 0.00000 -0.01106 -0.01084 2.12440 A18 2.16078 -0.01338 0.00000 -0.00382 -0.00399 2.15679 D1 -2.29687 0.00277 0.00000 0.07591 0.07652 -2.22035 D2 -0.12249 -0.00776 0.00000 0.01144 0.01201 -0.11049 D3 1.58126 0.00771 0.00000 0.02033 0.02016 1.60142 D4 -2.52755 -0.00281 0.00000 -0.04414 -0.04436 -2.57191 D5 2.79668 -0.01672 0.00000 -0.04250 -0.04297 2.75370 D6 -0.90941 -0.00990 0.00000 -0.11536 -0.11479 -1.02420 D7 -1.11996 -0.02916 0.00000 0.02322 0.02310 -1.09686 D8 1.45714 -0.02234 0.00000 -0.04963 -0.04872 1.40842 D9 0.33064 0.00390 0.00000 -0.01537 -0.01432 0.31632 D10 -2.99812 -0.00848 0.00000 -0.04097 -0.04004 -3.03816 D11 -2.95267 0.00989 0.00000 0.00833 0.00914 -2.94353 D12 0.00176 -0.00249 0.00000 -0.01727 -0.01658 -0.01482 D13 0.27726 0.01928 0.00000 0.11577 0.11640 0.39367 D14 -3.09438 0.00532 0.00000 0.07149 0.07189 -3.02249 D15 -2.72334 0.01311 0.00000 0.09182 0.09274 -2.63060 D16 0.18819 -0.00086 0.00000 0.04754 0.04823 0.23642 D17 -1.16007 -0.03192 0.00000 -0.07046 -0.06927 -1.22934 D18 2.21551 -0.01792 0.00000 -0.02433 -0.02278 2.19273 D19 2.95792 -0.00986 0.00000 -0.02742 -0.02826 2.92965 D20 0.05031 0.00414 0.00000 0.01871 0.01823 0.06854 D21 0.10415 -0.01639 0.00000 -0.07254 -0.07128 0.03287 D22 -2.85228 -0.00380 0.00000 -0.04708 -0.04574 -2.89802 D23 -2.47329 -0.01432 0.00000 0.00407 0.00438 -2.46891 D24 0.85346 -0.00173 0.00000 0.02952 0.02992 0.88338 Item Value Threshold Converged? Maximum Force 0.135436 0.000450 NO RMS Force 0.034953 0.000300 NO Maximum Displacement 0.198544 0.001800 NO RMS Displacement 0.055651 0.001200 NO Predicted change in Energy=-1.046296D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 1 13:12:08 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.340456 2.098288 -1.312057 2 6 0 0.143902 1.218289 -0.730796 3 6 0 -0.063663 -1.459578 -0.123892 4 6 0 1.122733 0.866825 0.600413 5 6 0 -1.416520 0.790731 -0.209989 6 6 0 -1.355191 -0.811608 0.073698 7 6 0 1.270425 -0.614466 -0.169165 8 1 0 2.001529 1.456031 0.814782 9 1 0 -2.001974 1.455140 0.410765 10 1 0 -2.267318 -1.386790 0.201384 11 1 0 2.225433 -1.067216 -0.423529 12 1 0 0.000187 -2.545646 -0.131615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.072798 0.000000 3 C 3.772725 2.753613 0.000000 4 C 2.405410 1.689306 2.710037 0.000000 5 C 2.451780 1.699696 2.627075 2.666524 0.000000 6 C 3.641844 2.648579 1.458407 3.038860 1.628413 7 C 3.087082 2.223392 1.579891 1.675794 3.032478 8 H 2.774005 2.428191 3.694172 1.079538 3.629855 9 H 2.978041 2.442139 3.540972 3.185259 1.081448 10 H 4.608335 3.670065 2.228721 4.090287 2.373749 11 H 3.789859 3.106559 2.341728 2.450493 4.094068 12 H 4.803680 3.814036 1.087971 3.666187 3.625550 6 7 8 9 10 6 C 0.000000 7 C 2.644184 0.000000 8 H 4.118126 2.406164 0.000000 9 H 2.381194 3.915122 4.023837 0.000000 10 H 1.085870 3.639975 5.165360 2.861960 0.000000 11 H 3.624008 1.087071 2.819631 4.992924 4.547247 12 H 2.210451 2.311789 4.573233 4.506563 2.568154 11 12 11 H 0.000000 12 H 2.687506 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): 5.0121423 4.3428482 2.6542091 Leave Link 202 at Wed Apr 1 13:12:09 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 186.1426899114 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 13:12:10 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.416D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Wed Apr 1 13:12:12 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 1 13:12:13 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69D-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= -227.867985601524 Leave Link 401 at Wed Apr 1 13:12:15 2009, MaxMem= 157286400 cpu: 0.2 (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 13:12:17 2009, MaxMem= 157286400 cpu: 1.4 (Enter /apps/gaussian/g03_e01/g03/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. 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-06 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. State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.001010 CU -0.000709 UV -0.001311 TOTAL -227.639298 ITN= 1 MaxIt= 64 E= -227.6362685390 DE=-2.28D+02 Acc= 1.00D-06 Lan= 0 ITN= 2 MaxIt= 64 E= -227.6404769748 DE=-4.21D-03 Acc= 1.00D-06 Lan= 0 ITN= 3 MaxIt= 64 E= -227.6415134533 DE=-1.04D-03 Acc= 1.00D-06 Lan= 0 ITN= 4 MaxIt= 64 E= -227.6417773347 DE=-2.64D-04 Acc= 1.00D-06 Lan= 0 ITN= 5 MaxIt= 64 E= -227.6418568018 DE=-7.95D-05 Acc= 1.00D-06 Lan= 0 ITN= 6 MaxIt= 64 E= -227.6418818073 DE=-2.50D-05 Acc= 1.00D-06 Lan= 0 ITN= 7 MaxIt= 64 E= -227.6418897899 DE=-7.98D-06 Acc= 1.00D-06 Lan= 0 ITN= 8 MaxIt= 64 E= -227.6418923690 DE=-2.58D-06 Acc= 1.00D-06 Lan= 0 ITN= 9 MaxIt= 64 E= -227.6418932252 DE=-8.56D-07 Acc= 1.00D-06 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.6505439666 ( 135) 0.4844895 ( 124)-0.3699488 ( 76) 0.3139431 ( 149)-0.2783983 ( 137) 0.2555278 ( 158)-0.2234744 ( 40)-0.1980989 ( 140)-0.1906227 ( 141)-0.1848778 ( 120)-0.1644594 ( 56) 0.1402986 ( 69) 0.1359146 ( 86) 0.1282693 ( 73)-0.1153465 ( 90) 0.1083627 ( 43) 0.1024651 ( 98)-0.0976172 ( 57) 0.0871383 ( 122) 0.0837924 ( 116) 0.0767222 ( 83) 0.0731127 ( 103)-0.0724464 ( 37)-0.0684760 ( 110)-0.0635621 ( 117) 0.0601100 ( 99)-0.0593787 ( 88) 0.0563617 ( 133) 0.0510133 ( 125) 0.0509836 ( 47) 0.0500412 ( 70) 0.0494107 ( 147)-0.0429880 ( 14) 0.0412676 ( 104) 0.0407489 ( 136)-0.0361397 ( 74) 0.0356389 ( 101)-0.0352081 ( 45)-0.0350517 ( 163) 0.0341353 ( 93)-0.0340293 ( 75)-0.0334473 ( 79) 0.0334101 ( 39) 0.0331680 ( 31)-0.0327084 ( 22)-0.0322519 ( 96)-0.0321827 ( 107)-0.0320227 ( 154)-0.0315223 ( 78)-0.0302103 ( 152)-0.0298696 ( ( 2) EIGENVALUE -227.6418935640 ( 124) 0.5750488 ( 141) 0.2675161 ( 113)-0.2639741 ( 135) 0.2514420 ( 107) 0.2461620 ( 149)-0.2231370 ( 93) 0.2135167 ( 86)-0.1966196 ( 158)-0.1687903 ( 73) 0.1581859 ( 40)-0.1496502 ( 75) 0.1169891 ( 126)-0.1165482 ( 83)-0.1139217 ( 56) 0.1068176 ( 140)-0.1052362 ( 74)-0.0886095 ( 125)-0.0867368 ( 47)-0.0794031 ( 76) 0.0688881 ( 69) 0.0685521 ( 147) 0.0668317 ( 109)-0.0665120 ( 88)-0.0636620 ( 71) 0.0614592 ( 35) 0.0578976 ( 137) 0.0570126 ( 104)-0.0566579 ( 43) 0.0560739 ( 63)-0.0557395 ( 45) 0.0548667 ( 154) 0.0541706 ( 87)-0.0531882 ( 95)-0.0514724 ( 116)-0.0507721 ( 155) 0.0498444 ( 98)-0.0493809 ( 120)-0.0486785 ( 165) 0.0479561 ( 117) 0.0476396 ( 57) 0.0472927 ( 97) 0.0454754 ( 51)-0.0443567 ( 122) 0.0432701 ( 34)-0.0411194 ( 21) 0.0407312 ( 131) 0.0396898 ( 133) 0.0396142 ( 110) 0.0394003 ( 114) 0.0386987 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.693529D+00 2 -0.371650D+00 0.120934D+01 3 0.273195D+00 -0.145221D+00 0.612010D+00 4 0.205575D+00 -0.788457D-01 -0.247504D+00 0.147948D+01 5 0.605126D-01 0.760842D-01 -0.117031D-01 -0.520856D-01 0.186973D+00 6 -0.677956D-01 -0.239198D-01 -0.774924D-01 -0.109136D-01 -0.239590D-02 6 6 0.181867D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 0.883952D+00 2 0.371554D+00 0.104569D+01 3 -0.273188D+00 0.145512D+00 0.584152D+00 4 -0.205675D+00 0.786933D-01 0.247379D+00 0.148404D+01 5 -0.604928D-01 -0.761201D-01 0.117183D-01 0.521330D-01 0.185325D+00 6 0.678174D-01 0.238490D-01 0.775839D-01 0.109298D-01 0.237952D-02 6 6 0.181685D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 -0.192200D+00 2 0.186528D+00 0.142717D+00 3 -0.120839D+00 -0.328523D+00 0.967687D-01 4 -0.253131D+00 -0.684399D-01 -0.230015D+00 -0.494505D-01 5 -0.553312D-01 0.882704D-01 0.498898D-02 -0.105733D+00 0.337593D-02 6 0.332541D-01 -0.290590D-01 -0.107061D+00 -0.308419D-01 0.325362D-02 6 6 -0.121090D-02 Density Matrix for State 1 1 2 3 4 5 1 0.693529D+00 2 -0.371650D+00 0.120934D+01 3 0.273195D+00 -0.145221D+00 0.612010D+00 4 0.205575D+00 -0.788457D-01 -0.247504D+00 0.147948D+01 5 0.605126D-01 0.760842D-01 -0.117031D-01 -0.520856D-01 0.186973D+00 6 -0.677956D-01 -0.239198D-01 -0.774924D-01 -0.109136D-01 -0.239590D-02 6 6 0.181867D+01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.788740D+00 2 -0.478586D-04 0.112751D+01 3 0.354697D-05 0.145711D-03 0.598081D+00 4 -0.500070D-04 -0.761832D-04 -0.626631D-04 0.148176D+01 5 0.988065D-05 -0.179047D-04 0.760643D-05 0.237023D-04 0.186149D+00 6 0.109303D-04 -0.354349D-04 0.457468D-04 0.807603D-05 -0.818702D-05 6 6 0.181776D+01 MCSCF converged. Leave Link 510 at Wed Apr 1 13:12:20 2009, MaxMem= 157286400 cpu: 1.1 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 36 NBasis= 36 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 36 NOA= 21 NOB= 21 NVA= 15 NVB= 15 Leave Link 801 at Wed Apr 1 13:12:21 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Not using compressed storage, NAtomX= 12. Will process 12 centers per pass. Leave Link 1101 at Wed Apr 1 13:12:22 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l1003.exe) Gradient Difference/Derivative Coupling Calculation CP-MCSCF equations will not be solved NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 6 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 12. State 2 State 1 Energy difference= -0.0086504 Derivative Coupling 0.0025651639 -0.0034713539 -0.0017743981 0.0133559972 -0.0249344311 -0.0038334416 -0.0310297300 -0.0023857816 0.0049921579 0.0031872780 0.0020178131 0.0183364953 -0.0008606972 0.0132514424 -0.0012003142 0.0146765555 -0.0217387108 -0.0017044316 -0.0016205248 0.0364053202 -0.0155666312 -0.0016502394 -0.0003384371 0.0007838779 0.0013292503 0.0000253570 0.0020930894 0.0000351497 -0.0001814822 -0.0008284797 0.0001541320 0.0014584989 -0.0034402715 -0.0001423353 -0.0001082348 0.0021423475 Unscaled Gradient Difference -0.0007294022 0.0006811321 -0.0029531504 0.0478941974 -0.0161777608 0.0168775197 0.0455030141 -0.0004570962 -0.0015190243 -0.0216931236 0.0483738342 0.0080992976 -0.0054719136 -0.0308496766 0.0046994623 -0.0236327481 0.0359516506 0.0016609788 -0.0399805747 -0.0432478325 -0.0221371571 -0.0008247925 0.0002626061 0.0005049931 0.0005541540 -0.0002934086 0.0018931587 0.0001942842 0.0003486715 0.0013515413 -0.0017063741 0.0052640192 -0.0055680349 -0.0001067208 0.0001438609 -0.0029095848 Gradient of iOther State 0.0040084577 -0.0168229300 0.0097833324 0.0206042540 0.0271932609 -0.1569927957 -0.0296739343 -0.0613036097 -0.0078224128 0.0614431180 0.0573562475 0.1613048322 -0.1018079661 0.1068124444 0.0284658479 -0.0451004879 -0.0882739277 0.0253187199 0.0987167799 -0.0114121818 -0.0564829088 -0.0102392200 -0.0050898847 -0.0010616982 0.0035506867 -0.0049234615 -0.0013224745 -0.0013486688 -0.0012128378 -0.0014070706 0.0012658347 0.0006087135 -0.0028469967 -0.0014188539 -0.0029318331 0.0030636249 Gradient of iVec State. 0.0032790555 -0.0161417979 0.0068301821 0.0684984515 0.0110155001 -0.1401152760 0.0158290797 -0.0617607059 -0.0093414371 0.0397499944 0.1057300817 0.1694041298 -0.1072798797 0.0759627679 0.0331653102 -0.0687332360 -0.0523222770 0.0269796987 0.0587362052 -0.0546600143 -0.0786200659 -0.0110640125 -0.0048272786 -0.0005567052 0.0041048407 -0.0052168701 0.0005706842 -0.0011543846 -0.0008641664 -0.0000555293 -0.0004405394 0.0058727326 -0.0084150316 -0.0015255747 -0.0027879721 0.0001540401 The angle between DerCp and UGrDif has cos=-0.356 and it is: 1.935 rad or :110.86 degrees. The length**2 of DerCp is:0.0046 and GrDif is:0.0147 But the length of DerCp is:0.0682 and GrDif is:0.1212 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.0682) and UGrDif(L=0.1212) is 110.86 degs Angle of Force (L=0.3315) and UGrDif(L=0.1212) is 79.79 degs Angle of Force (L=0.3315) and DerCp (L=0.0682) is 78.18 degs Angle of UGrDif(L=0.1212) and DerCp (L=0.0682) is 110.86 degs Angle of UGrDif(L=0.1212) and Force (L=0.3120) is 90.00 degs Angle of Dercpl(L=0.0682) and Force (L=0.3120) is 90.00 degs Projected Gradient of iVec State. 0.0000227367 -0.0114953402 0.0117926687 0.0110298770 0.0609045787 -0.1476225114 0.0264714146 -0.0578421525 -0.0156006860 0.0519957642 0.0648055558 0.1356927023 -0.1017068096 0.0803663043 0.0312733008 -0.0721127154 -0.0480589757 0.0282214171 0.0924895799 -0.0750918550 -0.0380398309 -0.0079549238 -0.0045280485 -0.0021222779 0.0016868787 -0.0050247492 -0.0040366091 -0.0013591101 -0.0008666143 0.0001215302 0.0006668326 -0.0004294980 0.0010828720 -0.0012295246 -0.0027392055 -0.0007625759 Projected Ivec Gradient: RMS= 0.05201 MAX= 0.14762 SCoeff= 0.1427291983365077 Scaled Projected Gradient of iVec State. -0.0000813703 -0.0113981227 0.0113711679 0.0178657774 0.0585955398 -0.1452135966 0.0329660233 -0.0579073935 -0.0158174951 0.0488995220 0.0717099144 0.1368487086 -0.1024878115 0.0759631546 0.0319440513 -0.0754857986 -0.0429276254 0.0284584872 0.0867831845 -0.0812645834 -0.0411994496 -0.0080726458 -0.0044905669 -0.0020502006 0.0017659727 -0.0050666272 -0.0037664001 -0.0013313801 -0.0008168487 0.0003144346 0.0004232832 0.0003218313 0.0002881509 -0.0012447568 -0.0027186723 -0.0011778586 Leave Link 1003 at Wed Apr 1 13:12:25 2009, MaxMem= 157286400 cpu: 1.7 (Enter /apps/gaussian/g03_e01/g03/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000081370 0.011398123 -0.011371168 2 6 -0.017865777 -0.058595540 0.145213597 3 6 -0.032966023 0.057907393 0.015817495 4 6 -0.048899522 -0.071709914 -0.136848709 5 6 0.102487811 -0.075963155 -0.031944051 6 6 0.075485799 0.042927625 -0.028458487 7 6 -0.086783184 0.081264583 0.041199450 8 1 0.008072646 0.004490567 0.002050201 9 1 -0.001765973 0.005066627 0.003766400 10 1 0.001331380 0.000816849 -0.000314435 11 1 -0.000423283 -0.000321831 -0.000288151 12 1 0.001244757 0.002718672 0.001177859 ------------------------------------------------------------------- Cartesian Forces: Max 0.145213597 RMS 0.052088024 Leave Link 716 at Wed Apr 1 13:12:26 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.118555269 RMS 0.033202299 Search for a local minimum. Step number 11 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- 0.02061 0.02128 0.02134 0.02189 0.02500 Eigenvalues --- 0.03073 0.03435 0.05376 0.07032 0.11190 Eigenvalues --- 0.12872 0.14146 0.15285 0.15663 0.15921 Eigenvalues --- 0.20643 0.22364 0.30370 0.34370 0.34471 Eigenvalues --- 0.34587 0.36544 0.36547 0.36584 0.40396 Eigenvalues --- 0.45101 0.62043 1.38684 2.40357 24.09031 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 Angle between quadratic step and forces= 81.28 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.847 Iteration 1 RMS(Cart)= 0.05108706 RMS(Int)= 0.00181720 Iteration 2 RMS(Cart)= 0.00203701 RMS(Int)= 0.00084996 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00084996 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084996 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02729 0.01552 0.00000 0.01019 0.01019 2.03748 R2 3.19233 -0.11856 0.00000 -0.00741 -0.00799 3.18434 R3 3.21196 -0.09736 0.00000 0.01649 0.01706 3.22901 R4 2.75599 -0.10020 0.00000 -0.05432 -0.05487 2.70112 R5 2.98556 -0.05905 0.00000 0.02325 0.02300 3.00856 R6 2.05597 -0.00264 0.00000 0.00054 0.00054 2.05651 R7 3.16679 -0.11093 0.00000 -0.00691 -0.00615 3.16064 R8 2.04003 0.00946 0.00000 0.00733 0.00733 2.04736 R9 3.07726 -0.08752 0.00000 0.00052 0.00047 3.07773 R10 2.04364 0.00627 0.00000 0.00346 0.00346 2.04710 R11 2.05200 -0.00158 0.00000 0.00063 0.00063 2.05263 R12 2.05427 -0.00016 0.00000 0.00283 0.00283 2.05710 A1 2.08457 -0.00398 0.00000 0.00395 0.00317 2.08773 A2 2.14190 -0.00282 0.00000 -0.02115 -0.02371 2.11819 A3 1.81126 0.01099 0.00000 0.08236 0.08111 1.89237 A4 2.11065 -0.00926 0.00000 0.00799 0.00618 2.11683 A5 2.09031 0.00651 0.00000 0.00284 0.00358 2.09389 A6 2.07627 0.00326 0.00000 -0.00779 -0.00715 2.06912 A7 1.44354 -0.01527 0.00000 -0.02417 -0.02517 1.41837 A8 2.11135 0.00260 0.00000 0.00764 0.00785 2.11920 A9 2.09658 0.00903 0.00000 -0.02108 -0.02119 2.07539 A10 1.84038 0.01009 0.00000 0.00578 0.00490 1.84528 A11 2.11570 -0.01027 0.00000 -0.03316 -0.03331 2.08239 A12 2.12342 0.00037 0.00000 -0.02202 -0.02388 2.09955 A13 2.03413 -0.01101 0.00000 0.00535 0.00411 2.03824 A14 2.12288 0.00397 0.00000 -0.00215 -0.00136 2.12153 A15 2.10606 0.00610 0.00000 -0.00062 -0.00021 2.10585 A16 1.96628 0.01703 0.00000 0.02879 0.02849 1.99477 A17 2.12440 -0.00909 0.00000 -0.02401 -0.02381 2.10058 A18 2.15679 -0.00916 0.00000 -0.01170 -0.01182 2.14497 D1 -2.22035 -0.00385 0.00000 0.00672 0.00843 -2.21191 D2 -0.11049 -0.00212 0.00000 -0.03171 -0.03074 -0.14123 D3 1.60142 -0.00825 0.00000 -0.06300 -0.06310 1.53832 D4 -2.57191 -0.00652 0.00000 -0.10143 -0.10228 -2.67418 D5 2.75370 -0.00712 0.00000 -0.03413 -0.03349 2.72022 D6 -1.02420 -0.00561 0.00000 -0.10697 -0.10600 -1.13020 D7 -1.09686 -0.00283 0.00000 0.05335 0.05418 -1.04268 D8 1.40842 -0.00132 0.00000 -0.01948 -0.01834 1.39008 D9 0.31632 -0.00220 0.00000 -0.06634 -0.06578 0.25053 D10 -3.03816 -0.00648 0.00000 -0.05295 -0.05206 -3.09022 D11 -2.94353 0.00311 0.00000 -0.03687 -0.03654 -2.98007 D12 -0.01482 -0.00116 0.00000 -0.02347 -0.02281 -0.03764 D13 0.39367 0.01086 0.00000 0.10755 0.10759 0.50125 D14 -3.02249 0.00513 0.00000 0.08041 0.08064 -2.94185 D15 -2.63060 0.00536 0.00000 0.07762 0.07805 -2.55256 D16 0.23642 -0.00037 0.00000 0.05048 0.05110 0.28752 D17 -1.22934 -0.00701 0.00000 -0.01590 -0.01498 -1.24432 D18 2.19273 -0.00129 0.00000 0.01390 0.01469 2.20742 D19 2.92965 -0.00273 0.00000 -0.00590 -0.00574 2.92392 D20 0.06854 0.00299 0.00000 0.02389 0.02393 0.09247 D21 0.03287 -0.00962 0.00000 -0.02772 -0.02614 0.00672 D22 -2.89802 -0.00513 0.00000 -0.04077 -0.03958 -2.93761 D23 -2.46891 -0.00634 0.00000 0.05050 0.05137 -2.41754 D24 0.88338 -0.00185 0.00000 0.03745 0.03793 0.92131 Item Value Threshold Converged? Maximum Force 0.118555 0.000450 NO RMS Force 0.033202 0.000300 NO Maximum Displacement 0.164844 0.001800 NO RMS Displacement 0.050524 0.001200 NO Predicted change in Energy=-6.407087D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 1 13:12:27 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.338009 2.112722 -1.276307 2 6 0 0.151203 1.237967 -0.674309 3 6 0 -0.085236 -1.449758 -0.090030 4 6 0 1.172886 0.882446 0.617689 5 6 0 -1.437398 0.772752 -0.250459 6 6 0 -1.364384 -0.826819 0.047177 7 6 0 1.249548 -0.586501 -0.178366 8 1 0 2.088761 1.437176 0.782739 9 1 0 -2.027735 1.420655 0.386103 10 1 0 -2.273014 -1.412114 0.155146 11 1 0 2.189184 -1.054356 -0.466773 12 1 0 -0.001824 -2.534171 -0.052610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.078190 0.000000 3 C 3.778578 2.760644 0.000000 4 C 2.407866 1.685079 2.742794 0.000000 5 C 2.449480 1.708721 2.606460 2.753053 0.000000 6 C 3.645635 2.660994 1.429370 3.112043 1.628665 7 C 3.053224 2.186550 1.592063 1.672539 3.012050 8 H 2.785887 2.432448 3.717846 1.083418 3.734000 9 H 2.973097 2.430149 3.498468 3.253810 1.083276 10 H 4.614213 3.686157 2.201795 4.165715 2.374113 11 H 3.756671 3.074277 2.339073 2.441336 4.066597 12 H 4.817316 3.826088 1.088259 3.674577 3.610507 6 7 8 9 10 6 C 0.000000 7 C 2.634628 0.000000 8 H 4.194156 2.392336 0.000000 9 H 2.367709 3.884313 4.135594 0.000000 10 H 1.086203 3.633361 5.247610 2.852733 0.000000 11 H 3.597744 1.088569 2.789103 4.963414 4.519512 12 H 2.186682 2.318440 4.565080 4.465135 2.541748 11 12 11 H 0.000000 12 H 2.676172 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): 5.1358302 4.2334669 2.6209220 Leave Link 202 at Wed Apr 1 13:12:29 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 186.0573642340 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 13:12:30 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 2.323D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Wed Apr 1 13:12:31 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 1 13:12:32 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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= -227.877740235318 Leave Link 401 at Wed Apr 1 13:12:33 2009, MaxMem= 157286400 cpu: 0.2 (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 13:12:36 2009, MaxMem= 157286400 cpu: 1.5 (Enter /apps/gaussian/g03_e01/g03/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. 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-06 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. State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000650 CU -0.000651 UV -0.001061 TOTAL -227.642340 ITN= 1 MaxIt= 64 E= -227.6399788185 DE=-2.28D+02 Acc= 1.00D-06 Lan= 0 ITN= 2 MaxIt= 64 E= -227.6422712834 DE=-2.29D-03 Acc= 1.00D-06 Lan= 0 ITN= 3 MaxIt= 64 E= -227.6435842139 DE=-1.31D-03 Acc= 1.00D-06 Lan= 0 ITN= 4 MaxIt= 64 E= -227.6439019180 DE=-3.18D-04 Acc= 1.00D-06 Lan= 0 ITN= 5 MaxIt= 64 E= -227.6439909135 DE=-8.90D-05 Acc= 1.00D-06 Lan= 0 ITN= 6 MaxIt= 64 E= -227.6440176441 DE=-2.67D-05 Acc= 1.00D-06 Lan= 0 ITN= 7 MaxIt= 64 E= -227.6440275847 DE=-9.94D-06 Acc= 1.00D-06 Lan= 0 ITN= 8 MaxIt= 64 E= -227.6440311404 DE=-3.56D-06 Acc= 1.00D-06 Lan= 0 ITN= 9 MaxIt= 64 E= -227.6440324458 DE=-1.31D-06 Acc= 1.00D-06 Lan= 0 ITN= 10 MaxIt= 64 E= -227.6440328976 DE=-4.52D-07 Acc= 1.00D-06 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.6562033156 ( 124) 0.6487046 ( 76)-0.2852721 ( 135)-0.2759629 ( 141) 0.2661205 ( 137)-0.2287940 ( 86)-0.2215589 ( 149) 0.1584091 ( 73) 0.1458009 ( 83)-0.1336664 ( 120) 0.1260246 ( 158) 0.1107320 ( 140) 0.1105117 ( 116)-0.1040300 ( 90)-0.0952619 ( 40) 0.0866606 ( 56)-0.0806878 ( 125)-0.0792516 ( 69)-0.0785127 ( 88)-0.0754193 ( 47)-0.0712048 ( 107) 0.0692572 ( 110) 0.0682402 ( 93) 0.0663903 ( 37) 0.0630334 ( 98) 0.0584451 ( 45) 0.0580333 ( 104)-0.0576627 ( 43)-0.0574176 ( 147) 0.0553565 ( 57)-0.0544008 ( 122)-0.0538265 ( 99) 0.0537096 ( 74)-0.0532705 ( 75) 0.0508526 ( 113)-0.0478507 ( 35) 0.0473315 ( 103) 0.0424135 ( 155) 0.0417773 ( 154) 0.0397487 ( 78) 0.0366409 ( 34)-0.0365570 ( 126)-0.0364213 ( 101) 0.0361615 ( 117)-0.0353509 ( 46)-0.0337638 ( 87)-0.0289655 ( 39)-0.0289337 ( 70)-0.0284990 ( 79)-0.0282192 ( 165) 0.0271251 ( ( 2) EIGENVALUE -227.6440330303 ( 135) 0.4336585 ( 149)-0.3908068 ( 124) 0.3263640 ( 113)-0.3097920 ( 158)-0.2643303 ( 107) 0.2312084 ( 40)-0.2083752 ( 93) 0.1888969 ( 56) 0.1819705 ( 140)-0.1621773 ( 141) 0.1245411 ( 76) 0.1222208 ( 69) 0.1183250 ( 126)-0.1110007 ( 86)-0.1070114 ( 137) 0.1019660 ( 98)-0.0885927 ( 117) 0.0849148 ( 43) 0.0818326 ( 75) 0.0808312 ( 95)-0.0731594 ( 71) 0.0710229 ( 83)-0.0665818 ( 120)-0.0664448 ( 73) 0.0630988 ( 57) 0.0621466 ( 74)-0.0613289 ( 122) 0.0610594 ( 133) 0.0592478 ( 63)-0.0519900 ( 125)-0.0512463 ( 109)-0.0458413 ( 14) 0.0452989 ( 35) 0.0446303 ( 90) 0.0435896 ( 47)-0.0433344 ( 22)-0.0424157 ( 51)-0.0396694 ( 165) 0.0376695 ( 147) 0.0337089 ( 103)-0.0336336 ( 114) 0.0321128 ( 155) 0.0316746 ( 87)-0.0315895 ( 131) 0.0315772 ( 150) 0.0304912 ( 97) 0.0304251 ( 163) 0.0304183 ( 45) 0.0299212 ( 136)-0.0296362 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.919385D+00 2 -0.334364D+00 0.102455D+01 3 0.287730D+00 0.215572D+00 0.487981D+00 4 0.345678D+00 -0.125753D-01 -0.354813D-01 0.156606D+01 5 0.610907D-01 -0.778224D-02 -0.146582D-01 0.394417D-01 0.167180D+00 6 -0.607965D-01 0.110424D-02 0.318403D-01 0.109080D-01 -0.292638D-02 6 6 0.183484D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 0.643671D+00 2 0.334407D+00 0.117287D+01 3 -0.287725D+00 -0.215466D+00 0.709207D+00 4 -0.345776D+00 0.125191D-01 0.354259D-01 0.147226D+01 5 -0.610920D-01 0.773407D-02 0.146567D-01 -0.394322D-01 0.171863D+00 6 0.608214D-01 -0.114060D-02 -0.318096D-01 -0.108977D-01 0.290639D-02 6 6 0.183013D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 0.185010D+00 2 0.222033D+00 -0.123766D+00 3 -0.208898D+00 0.291355D+00 -0.980913D-01 4 0.604458D-01 0.735233D-01 0.312864D+00 0.391564D-01 5 -0.146875D-03 -0.976112D-01 0.712990D-02 0.899441D-01 -0.487503D-02 6 0.304365D-01 0.431703D-01 0.105667D+00 0.259987D-01 0.110430D-02 6 6 0.256641D-02 Density Matrix for State 1 1 2 3 4 5 1 0.919385D+00 2 -0.334364D+00 0.102455D+01 3 0.287730D+00 0.215572D+00 0.487981D+00 4 0.345678D+00 -0.125753D-01 -0.354813D-01 0.156606D+01 5 0.610907D-01 -0.778224D-02 -0.146582D-01 0.394417D-01 0.167180D+00 6 -0.607965D-01 0.110424D-02 0.318403D-01 0.109080D-01 -0.292638D-02 6 6 0.183484D+01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.781528D+00 2 0.212516D-04 0.109871D+01 3 0.233787D-05 0.528536D-04 0.598594D+00 4 -0.489273D-04 -0.280786D-04 -0.276657D-04 0.151916D+01 5 -0.644020D-06 -0.240888D-04 -0.754215D-06 0.473929D-05 0.169521D+00 6 0.124481D-04 -0.181810D-04 0.153421D-04 0.513907D-05 -0.999520D-05 6 6 0.183248D+01 MCSCF converged. Leave Link 510 at Wed Apr 1 13:12:38 2009, MaxMem= 157286400 cpu: 1.2 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 36 NBasis= 36 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 36 NOA= 21 NOB= 21 NVA= 15 NVB= 15 Leave Link 801 at Wed Apr 1 13:12:40 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Not using compressed storage, NAtomX= 12. Will process 12 centers per pass. Leave Link 1101 at Wed Apr 1 13:12:41 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1003.exe) Gradient Difference/Derivative Coupling Calculation CP-MCSCF equations will not be solved NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 6 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 12. State 2 State 1 Energy difference= -0.0121703 Derivative Coupling -0.0022100813 0.0029614654 0.0001933632 0.0093729099 0.0129245990 0.0103492143 0.0306655841 0.0011817916 -0.0030299528 -0.0114353221 0.0168896468 -0.0109602724 -0.0011396155 -0.0167141748 0.0020999354 -0.0153217470 0.0226297196 0.0011408169 -0.0093490674 -0.0413736992 0.0018004706 0.0006403612 0.0005003439 -0.0003072844 -0.0005055686 -0.0000977174 -0.0004623901 0.0000192150 0.0001892912 0.0005973515 -0.0007584538 0.0009248572 0.0008452380 0.0000217853 -0.0000161233 -0.0022664902 Unscaled Gradient Difference 0.0037942486 -0.0052150900 -0.0055888677 0.0575480269 -0.0604311934 0.0073234014 -0.0138391128 -0.0039771395 0.0067463102 -0.0054603184 0.0375173438 0.0391626852 -0.0065427643 -0.0013354081 -0.0002571171 0.0045248876 -0.0070088127 -0.0015971192 -0.0377795427 0.0347126564 -0.0427366840 -0.0027922290 -0.0004570500 0.0011410668 0.0020921630 -0.0003826148 0.0043183647 0.0002310779 0.0000026596 -0.0002450137 -0.0014532381 0.0066393138 -0.0096263108 -0.0003231987 -0.0000646651 0.0013592841 Gradient of iOther State 0.0017304216 -0.0097037121 0.0076571453 0.0149193994 0.0487676087 -0.1335933841 -0.0092715194 -0.0547484011 -0.0061518246 0.0657375687 0.0634588317 0.1398273825 -0.1094268644 0.0817364655 0.0170180065 -0.0477288366 -0.0681151494 0.0248554866 0.0871144325 -0.0463099194 -0.0478990196 -0.0052065921 -0.0046063095 0.0004508540 0.0036847052 -0.0044277849 -0.0012715433 -0.0012400346 -0.0020742267 -0.0012218572 0.0014053424 -0.0008914011 -0.0008730411 -0.0017180227 -0.0030860018 0.0012017950 Gradient of iVec State. 0.0055246702 -0.0149188021 0.0020682776 0.0724674263 -0.0116635847 -0.1262699828 -0.0231106322 -0.0587255405 0.0005944856 0.0602772503 0.1009761755 0.1789900676 -0.1159696287 0.0804010573 0.0167608895 -0.0432039490 -0.0751239621 0.0232583674 0.0493348898 -0.0115972630 -0.0906357036 -0.0079988212 -0.0050633595 0.0015919208 0.0057768683 -0.0048103996 0.0030468215 -0.0010089567 -0.0020715671 -0.0014668708 -0.0000478957 0.0057479127 -0.0104993519 -0.0020412215 -0.0031506669 0.0025610791 The angle between DerCp and UGrDif has cos=-0.207 and it is: 1.779 rad or :101.95 degrees. The length**2 of DerCp is:0.0047 and GrDif is:0.0151 But the length of DerCp is:0.0686 and GrDif is:0.1227 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.0686) and UGrDif(L=0.1227) is 101.95 degs Angle of Force (L=0.3329) and UGrDif(L=0.1227) is 64.15 degs Angle of Force (L=0.3329) and DerCp (L=0.0686) is 102.43 degs Angle of UGrDif(L=0.1227) and DerCp (L=0.0686) is 101.95 degs Angle of UGrDif(L=0.1227) and Force (L=0.2965) is 90.00 degs Angle of Dercpl(L=0.0686) and Force (L=0.2965) is 90.00 degs Projected Gradient of iVec State. -0.0000830557 -0.0072594209 0.0083889033 0.0145823436 0.0635419443 -0.1278366995 0.0116603844 -0.0535662913 -0.0088064246 0.0590898483 0.0700664777 0.1286158658 -0.1094354071 0.0712954983 0.0183761096 -0.0579267319 -0.0530176841 0.0257521797 0.0853114797 -0.0762997907 -0.0420995789 -0.0044965936 -0.0042395714 0.0001318277 0.0031364021 -0.0044479661 -0.0020351926 -0.0012530555 -0.0019546220 -0.0008167914 0.0010833755 -0.0010294093 0.0007117581 -0.0016689899 -0.0030891645 -0.0003819573 Projected Ivec Gradient: RMS= 0.04942 MAX= 0.12862 SCoeff= 0.1983238904153684 Scaled Projected Gradient of iVec State. 0.0006694344 -0.0082936979 0.0072804973 0.0259954922 0.0515569949 -0.1263842940 0.0089157577 -0.0543550531 -0.0074684701 0.0580069367 0.0775070633 0.1363827619 -0.1107329935 0.0710306550 0.0183251172 -0.0570293386 -0.0544076991 0.0254354328 0.0778188939 -0.0694154416 -0.0505752843 -0.0050503593 -0.0043302154 0.0003581285 0.0035513280 -0.0045238478 -0.0011787577 -0.0012072273 -0.0019540945 -0.0008653835 0.0007951637 0.0002873252 -0.0011973693 -0.0017330879 -0.0031019891 -0.0001123788 Leave Link 1003 at Wed Apr 1 13:12:44 2009, MaxMem= 157286400 cpu: 1.8 (Enter /apps/gaussian/g03_e01/g03/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000669434 0.008293698 -0.007280497 2 6 -0.025995492 -0.051556995 0.126384294 3 6 -0.008915758 0.054355053 0.007468470 4 6 -0.058006937 -0.077507063 -0.136382762 5 6 0.110732994 -0.071030655 -0.018325117 6 6 0.057029339 0.054407699 -0.025435433 7 6 -0.077818894 0.069415442 0.050575284 8 1 0.005050359 0.004330215 -0.000358128 9 1 -0.003551328 0.004523848 0.001178758 10 1 0.001207227 0.001954094 0.000865383 11 1 -0.000795164 -0.000287325 0.001197369 12 1 0.001733088 0.003101989 0.000112379 ------------------------------------------------------------------- Cartesian Forces: Max 0.136382762 RMS 0.049588736 Leave Link 716 at Wed Apr 1 13:12:46 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.112734971 RMS 0.031775266 Search for a local minimum. Step number 12 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 Eigenvalues --- 0.01895 0.02071 0.02140 0.02181 0.02381 Eigenvalues --- 0.03207 0.03731 0.05033 0.06904 0.11278 Eigenvalues --- 0.12577 0.14029 0.15115 0.15644 0.15903 Eigenvalues --- 0.19095 0.21925 0.29672 0.34367 0.34464 Eigenvalues --- 0.35009 0.36541 0.36547 0.36587 0.40389 Eigenvalues --- 0.45542 0.59160 1.59737 2.39975 20.46430 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 Angle between quadratic step and forces= 80.71 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.578 Iteration 1 RMS(Cart)= 0.05195809 RMS(Int)= 0.00191496 Iteration 2 RMS(Cart)= 0.00218858 RMS(Int)= 0.00078948 Iteration 3 RMS(Cart)= 0.00000183 RMS(Int)= 0.00078948 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03748 0.01068 0.00000 0.00437 0.00437 2.04186 R2 3.18434 -0.11273 0.00000 -0.01671 -0.01720 3.16713 R3 3.22901 -0.10247 0.00000 0.00115 0.00157 3.23058 R4 2.70112 -0.07665 0.00000 -0.04894 -0.04938 2.65174 R5 3.00856 -0.06730 0.00000 0.02324 0.02304 3.03160 R6 2.05651 -0.00295 0.00000 -0.00029 -0.00029 2.05622 R7 3.16064 -0.10930 0.00000 -0.02454 -0.02384 3.13680 R8 2.04736 0.00647 0.00000 0.00407 0.00407 2.05144 R9 3.07773 -0.08866 0.00000 -0.00992 -0.00999 3.06774 R10 2.04710 0.00540 0.00000 0.00333 0.00333 2.05043 R11 2.05263 -0.00197 0.00000 -0.00038 -0.00038 2.05224 R12 2.05710 -0.00086 0.00000 0.00205 0.00205 2.05915 A1 2.08773 -0.00033 0.00000 0.00367 0.00335 2.09109 A2 2.11819 -0.00337 0.00000 -0.03727 -0.03937 2.07882 A3 1.89237 0.00677 0.00000 0.08359 0.08245 1.97482 A4 2.11683 -0.01041 0.00000 0.00524 0.00366 2.12049 A5 2.09389 0.00737 0.00000 0.00980 0.01056 2.10445 A6 2.06912 0.00327 0.00000 -0.01391 -0.01321 2.05591 A7 1.41837 -0.00318 0.00000 -0.01486 -0.01635 1.40202 A8 2.11920 -0.00158 0.00000 -0.01559 -0.01557 2.10364 A9 2.07539 0.00429 0.00000 -0.03024 -0.03073 2.04466 A10 1.84528 0.01004 0.00000 0.00112 0.00044 1.84571 A11 2.08239 -0.00678 0.00000 -0.02356 -0.02305 2.05935 A12 2.09955 -0.00191 0.00000 -0.01411 -0.01526 2.08428 A13 2.03824 -0.00726 0.00000 0.00686 0.00546 2.04370 A14 2.12153 0.00387 0.00000 0.00564 0.00622 2.12774 A15 2.10585 0.00316 0.00000 -0.00597 -0.00571 2.10013 A16 1.99477 0.01133 0.00000 0.02265 0.02241 2.01718 A17 2.10058 -0.00605 0.00000 -0.02126 -0.02106 2.07953 A18 2.14497 -0.00592 0.00000 -0.00702 -0.00707 2.13790 D1 -2.21191 -0.00292 0.00000 0.00105 0.00270 -2.20922 D2 -0.14123 -0.00004 0.00000 -0.04628 -0.04502 -0.18625 D3 1.53832 -0.00633 0.00000 -0.05966 -0.06010 1.47822 D4 -2.67418 -0.00345 0.00000 -0.10699 -0.10782 -2.78200 D5 2.72022 -0.00332 0.00000 -0.02503 -0.02383 2.69639 D6 -1.13020 -0.00175 0.00000 -0.07161 -0.07051 -1.20071 D7 -1.04268 0.00152 0.00000 0.05509 0.05582 -0.98686 D8 1.39008 0.00308 0.00000 0.00851 0.00914 1.39923 D9 0.25053 -0.00260 0.00000 -0.07111 -0.07075 0.17979 D10 -3.09022 -0.00354 0.00000 -0.03527 -0.03435 -3.12457 D11 -2.98007 0.00062 0.00000 -0.05671 -0.05661 -3.03668 D12 -0.03764 -0.00032 0.00000 -0.02087 -0.02022 -0.05785 D13 0.50125 0.00570 0.00000 0.10348 0.10331 0.60457 D14 -2.94185 0.00258 0.00000 0.08341 0.08350 -2.85835 D15 -2.55256 0.00230 0.00000 0.08812 0.08840 -2.46416 D16 0.28752 -0.00081 0.00000 0.06805 0.06859 0.35610 D17 -1.24432 -0.00371 0.00000 -0.00364 -0.00272 -1.24704 D18 2.20742 -0.00059 0.00000 0.01958 0.02029 2.22771 D19 2.92392 -0.00079 0.00000 0.02723 0.02736 2.95128 D20 0.09247 0.00233 0.00000 0.05044 0.05037 0.14284 D21 0.00672 -0.00403 0.00000 -0.01635 -0.01496 -0.00823 D22 -2.93761 -0.00320 0.00000 -0.05325 -0.05216 -2.98977 D23 -2.41754 -0.00328 0.00000 0.03538 0.03626 -2.38129 D24 0.92131 -0.00245 0.00000 -0.00152 -0.00095 0.92036 Item Value Threshold Converged? Maximum Force 0.112735 0.000450 NO RMS Force 0.031775 0.000300 NO Maximum Displacement 0.156792 0.001800 NO RMS Displacement 0.051438 0.001200 NO Predicted change in Energy=-8.051593D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 1 13:12:47 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 0.323186 2.125098 -1.220459 2 6 0 0.155183 1.250226 -0.609015 3 6 0 -0.103463 -1.437776 -0.062085 4 6 0 1.219479 0.884902 0.633042 5 6 0 -1.449500 0.757140 -0.285872 6 6 0 -1.369326 -0.836739 0.011583 7 6 0 1.234824 -0.561240 -0.181691 8 1 0 2.163800 1.412723 0.723222 9 1 0 -2.057353 1.388754 0.353571 10 1 0 -2.278387 -1.422952 0.108309 11 1 0 2.158339 -1.043452 -0.500965 12 1 0 0.003218 -2.516685 0.030361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.080505 0.000000 3 C 3.770668 2.755247 0.000000 4 C 2.403517 1.675975 2.761922 0.000000 5 C 2.426351 1.709550 2.584483 2.825628 0.000000 6 C 3.626983 2.657949 1.403239 3.170516 1.623379 7 C 3.021016 2.151660 1.604255 1.659925 2.992419 8 H 2.770060 2.415740 3.725927 1.085573 3.808411 9 H 2.947328 2.416832 3.461174 3.327101 1.085039 10 H 4.595919 3.685471 2.181639 4.223341 2.365425 11 H 3.731645 3.047175 2.337490 2.426104 4.037933 12 H 4.817996 3.823809 1.088105 3.662419 3.595598 6 7 8 9 10 6 C 0.000000 7 C 2.625805 0.000000 8 H 4.248469 2.361862 0.000000 9 H 2.354391 3.863600 4.237375 0.000000 10 H 1.085999 3.628953 5.305865 2.831024 0.000000 11 H 3.570695 1.089654 2.744351 4.941449 4.494416 12 H 2.169435 2.320686 4.537446 4.427513 2.531413 11 12 11 H 0.000000 12 H 2.664070 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): 5.2772717 4.1639112 2.6000402 Leave Link 202 at Wed Apr 1 13:12:48 2009, MaxMem= 157286400 cpu: 0.0 (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 186.4318904721 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 13:12:49 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 2.228D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Wed Apr 1 13:12:51 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 1 13:12:52 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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= -227.890895883463 Leave Link 401 at Wed Apr 1 13:12:53 2009, MaxMem= 157286400 cpu: 0.2 (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 13:12:56 2009, MaxMem= 157286400 cpu: 1.5 (Enter /apps/gaussian/g03_e01/g03/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. 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-06 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. State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000728 CU -0.000592 UV -0.001123 TOTAL -227.645531 ITN= 1 MaxIt= 64 E= -227.6430873961 DE=-2.28D+02 Acc= 1.00D-06 Lan= 0 ITN= 2 MaxIt= 64 E= -227.6464150457 DE=-3.33D-03 Acc= 1.00D-06 Lan= 0 ITN= 3 MaxIt= 64 E= -227.6471604151 DE=-7.45D-04 Acc= 1.00D-06 Lan= 0 ITN= 4 MaxIt= 64 E= -227.6473583079 DE=-1.98D-04 Acc= 1.00D-06 Lan= 0 ITN= 5 MaxIt= 64 E= -227.6474234590 DE=-6.52D-05 Acc= 1.00D-06 Lan= 0 ITN= 6 MaxIt= 64 E= -227.6474470368 DE=-2.36D-05 Acc= 1.00D-06 Lan= 0 ITN= 7 MaxIt= 64 E= -227.6474561682 DE=-9.13D-06 Acc= 1.00D-06 Lan= 0 ITN= 8 MaxIt= 64 E= -227.6474597728 DE=-3.60D-06 Acc= 1.00D-06 Lan= 0 ITN= 9 MaxIt= 64 E= -227.6474611731 DE=-1.40D-06 Acc= 1.00D-06 Lan= 0 ITN= 10 MaxIt= 64 E= -227.6474616642 DE=-4.91D-07 Acc= 1.00D-06 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.6652682444 ( 124) 0.7488710 ( 76)-0.2812940 ( 141) 0.2653650 ( 86)-0.2467475 ( 137)-0.2217163 ( 83)-0.1575654 ( 73) 0.1304610 ( 120) 0.1147825 ( 116)-0.1058877 ( 135)-0.1038311 ( 90)-0.0934226 ( 125)-0.0789900 ( 149) 0.0777770 ( 47)-0.0667859 ( 88)-0.0655861 ( 140) 0.0633059 ( 45) 0.0620482 ( 37) 0.0620417 ( 113)-0.0608408 ( 104)-0.0571757 ( 35) 0.0548841 ( 99) 0.0520556 ( 107) 0.0505522 ( 74)-0.0489147 ( 147) 0.0481695 ( 158) 0.0472006 ( 93) 0.0463251 ( 155) 0.0454264 ( 75) 0.0431763 ( 56)-0.0405152 ( 57)-0.0403538 ( 122)-0.0389715 ( 46)-0.0381831 ( 78) 0.0345072 ( 40) 0.0337523 ( 154) 0.0334440 ( 34)-0.0329457 ( 43)-0.0319810 ( 69)-0.0309234 ( 165) 0.0299038 ( 79)-0.0267409 ( 126)-0.0254052 ( 129)-0.0246033 ( 143) 0.0238761 ( 39)-0.0238571 ( 98) 0.0235023 ( 87)-0.0231624 ( 156)-0.0231327 ( 103) 0.0230123 ( 128)-0.0227556 ( ( 2) EIGENVALUE -227.6474617830 ( 135) 0.4836018 ( 149)-0.4594465 ( 113)-0.3353295 ( 158)-0.2864180 ( 107) 0.2325800 ( 40)-0.2074690 ( 56) 0.2052795 ( 93) 0.1800704 ( 140)-0.1594838 ( 124) 0.1403739 ( 69) 0.1275358 ( 126)-0.1104022 ( 76) 0.1025253 ( 98)-0.1003282 ( 117) 0.1002727 ( 137) 0.0837568 ( 95)-0.0801271 ( 43) 0.0762471 ( 71) 0.0759537 ( 75) 0.0634359 ( 133) 0.0626274 ( 141) 0.0563093 ( 63)-0.0519066 ( 122) 0.0514865 ( 57) 0.0498462 ( 22)-0.0469958 ( 74)-0.0467391 ( 14) 0.0457535 ( 120)-0.0426458 ( 86)-0.0407399 ( 51)-0.0380594 ( 109)-0.0367520 ( 116) 0.0355768 ( 35) 0.0354236 ( 136)-0.0321438 ( 150) 0.0320740 ( 90) 0.0306400 ( 81) 0.0299103 ( 125)-0.0296891 ( 31)-0.0296007 ( 83)-0.0286969 ( 165) 0.0286853 ( 114) 0.0281154 ( 73) 0.0255645 ( 84) 0.0254823 ( 21) 0.0253938 ( 167)-0.0253748 ( 103)-0.0241401 ( 163) 0.0236217 ( 47)-0.0230993 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.100799D+01 2 -0.153700D+00 0.959948D+00 3 0.155806D+00 0.341900D+00 0.415146D+00 4 0.368095D+00 0.520796D-02 0.282964D-01 0.161609D+01 5 0.440836D-01 -0.286443D-01 -0.113001D-01 0.548891D-01 0.151058D+00 6 -0.381362D-01 0.111657D-01 0.560329D-01 0.141899D-01 -0.155505D-02 6 6 0.184977D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 0.533284D+00 2 0.153783D+00 0.120858D+01 3 -0.155793D+00 -0.341840D+00 0.765079D+00 4 -0.368188D+00 -0.524642D-02 -0.283223D-01 0.149171D+01 5 -0.440798D-01 0.285951D-01 0.113054D-01 -0.548835D-01 0.157577D+00 6 0.381594D-01 -0.112004D-01 -0.560080D-01 -0.141784D-01 0.153377D-02 6 6 0.184376D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 0.832606D-01 2 0.369004D+00 -0.477751D-01 3 -0.361664D+00 0.128232D+00 -0.559324D-01 4 -0.313994D-01 0.545765D-01 0.304537D+00 0.222103D-01 5 -0.768578D-02 -0.749936D-01 0.112490D-01 0.579070D-01 -0.425965D-02 6 0.411011D-01 0.421136D-01 0.688553D-01 0.185768D-01 0.342144D-02 6 6 0.249633D-02 Density Matrix for State 1 1 2 3 4 5 1 0.100799D+01 2 -0.153700D+00 0.959948D+00 3 0.155806D+00 0.341900D+00 0.415146D+00 4 0.368095D+00 0.520796D-02 0.282964D-01 0.161609D+01 5 0.440836D-01 -0.286443D-01 -0.113001D-01 0.548891D-01 0.151058D+00 6 -0.381362D-01 0.111657D-01 0.560329D-01 0.141899D-01 -0.155505D-02 6 6 0.184977D+01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.770635D+00 2 0.416615D-04 0.108427D+01 3 0.658200D-05 0.301265D-04 0.590113D+00 4 -0.464638D-04 -0.192281D-04 -0.129790D-04 0.155390D+01 5 0.186774D-05 -0.245670D-04 0.265057D-05 0.277992D-05 0.154318D+00 6 0.116141D-04 -0.173344D-04 0.124440D-04 0.575889D-05 -0.106405D-04 6 6 0.184677D+01 MCSCF converged. Leave Link 510 at Wed Apr 1 13:12:58 2009, MaxMem= 157286400 cpu: 1.2 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 36 NBasis= 36 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 36 NOA= 21 NOB= 21 NVA= 15 NVB= 15 Leave Link 801 at Wed Apr 1 13:13:00 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Not using compressed storage, NAtomX= 12. Will process 12 centers per pass. Leave Link 1101 at Wed Apr 1 13:13:02 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l1003.exe) Gradient Difference/Derivative Coupling Calculation CP-MCSCF equations will not be solved NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 6 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 12. State 2 State 1 Energy difference= -0.0178065 Derivative Coupling -0.0015567839 0.0021766601 -0.0008326242 0.0207784020 0.0022416839 0.0128424024 0.0214212716 0.0003064906 -0.0008702700 -0.0126459393 0.0236959380 -0.0041552191 -0.0029174542 -0.0135079964 0.0012998331 -0.0112856113 0.0164307003 0.0001644419 -0.0128134859 -0.0337744686 -0.0072234944 0.0000298497 0.0005683415 -0.0001203569 0.0000492508 -0.0002043811 0.0006399860 0.0000802765 0.0001392811 0.0002509431 -0.0010783375 0.0020841210 -0.0003298115 -0.0000614384 -0.0001563706 -0.0016658303 Unscaled Gradient Difference 0.0055643494 -0.0075719066 -0.0066243766 0.0532529491 -0.0774505340 -0.0012215955 -0.0263372499 -0.0043877311 0.0079606964 0.0063677979 0.0264707489 0.0519930986 -0.0067937430 0.0078241612 -0.0020299208 0.0105676822 -0.0176721942 -0.0020824780 -0.0402342496 0.0677129034 -0.0448382250 -0.0028408321 -0.0009643262 0.0007852902 0.0019718594 -0.0005190572 0.0043695484 0.0002211589 -0.0000716340 -0.0003768628 -0.0013766518 0.0065796042 -0.0105578192 -0.0003630705 0.0000499655 0.0026226443 Gradient of iOther State -0.0009873507 -0.0067692835 0.0060201335 0.0179001742 0.0552012489 -0.1099396124 -0.0167914413 -0.0488277496 -0.0024408637 0.0688613614 0.0671121538 0.1276098080 -0.1151821565 0.0687721467 0.0048659753 -0.0357541563 -0.0645031885 0.0213559621 0.0807559502 -0.0558694976 -0.0472231370 -0.0023579033 -0.0051962003 0.0001561333 0.0044320102 -0.0036405777 0.0004399345 -0.0013157647 -0.0018638383 -0.0017733259 0.0014501968 -0.0015458635 -0.0004751456 -0.0010109199 -0.0028693504 0.0014041379 Gradient of iVec State. 0.0045769987 -0.0143411901 -0.0006042432 0.0711531233 -0.0222492850 -0.1111612078 -0.0431286912 -0.0532154807 0.0055198327 0.0752291593 0.0935829027 0.1796029066 -0.1219758996 0.0765963080 0.0028360545 -0.0251864741 -0.0821753826 0.0192734841 0.0405217006 0.0118434058 -0.0920613620 -0.0051987355 -0.0061605265 0.0009414234 0.0064038696 -0.0041596349 0.0048094829 -0.0010946058 -0.0019354723 -0.0021501887 0.0000735450 0.0050337407 -0.0110329648 -0.0013739904 -0.0028193850 0.0040267822 The angle between DerCp and UGrDif has cos=-0.140 and it is: 1.711 rad or : 98.02 degrees. The length**2 of DerCp is:0.0038 and GrDif is:0.0221 But the length of DerCp is:0.0614 and GrDif is:0.1488 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.0614) and UGrDif(L=0.1488) is 98.02 degs Angle of Force (L=0.3296) and UGrDif(L=0.1488) is 58.56 degs Angle of Force (L=0.3296) and DerCp (L=0.0614) is 96.95 degs Angle of UGrDif(L=0.1488) and DerCp (L=0.0614) is 98.02 degs Angle of UGrDif(L=0.1488) and Force (L=0.2808) is 90.00 degs Angle of Dercpl(L=0.0614) and Force (L=0.2808) is 90.00 degs Projected Gradient of iVec State. -0.0021786041 -0.0051328638 0.0067288233 0.0159236075 0.0666506660 -0.1063760467 -0.0074409720 -0.0481317033 -0.0037867026 0.0646282794 0.0696606728 0.1192236400 -0.1150004317 0.0641071947 0.0054938871 -0.0402166618 -0.0576856743 0.0216913282 0.0830114428 -0.0742832402 -0.0428456483 -0.0019517811 -0.0049108905 0.0000142564 0.0041685979 -0.0036218018 -0.0000035513 -0.0013255625 -0.0018170053 -0.0016542094 0.0013583378 -0.0019176944 0.0009177654 -0.0009762524 -0.0029176600 0.0005964580 Projected Ivec Gradient: RMS= 0.04679 MAX= 0.11922 SCoeff= 0.2393431297530985 Scaled Projected Gradient of iVec State. -0.0008468153 -0.0069451476 0.0051433243 0.0286693350 0.0481134128 -0.1066684272 -0.0137446118 -0.0491818766 -0.0018813646 0.0661523681 0.0759962647 0.1316678309 -0.1166264675 0.0659798539 0.0050080395 -0.0376873596 -0.0619153925 0.0211929014 0.0733816516 -0.0580766220 -0.0535773694 -0.0026317148 -0.0051416954 0.0002022102 0.0046405489 -0.0037460346 0.0010422701 -0.0012726296 -0.0018341504 -0.0017444089 0.0010288457 -0.0003429113 -0.0016091761 -0.0010631508 -0.0029057011 0.0012241699 Leave Link 1003 at Wed Apr 1 13:13:04 2009, MaxMem= 157286400 cpu: 1.7 (Enter /apps/gaussian/g03_e01/g03/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000846815 0.006945148 -0.005143324 2 6 -0.028669335 -0.048113413 0.106668427 3 6 0.013744612 0.049181877 0.001881365 4 6 -0.066152368 -0.075996265 -0.131667831 5 6 0.116626467 -0.065979854 -0.005008040 6 6 0.037687360 0.061915393 -0.021192901 7 6 -0.073381652 0.058076622 0.053577369 8 1 0.002631715 0.005141695 -0.000202210 9 1 -0.004640549 0.003746035 -0.001042270 10 1 0.001272630 0.001834150 0.001744409 11 1 -0.001028846 0.000342911 0.001609176 12 1 0.001063151 0.002905701 -0.001224170 ------------------------------------------------------------------- Cartesian Forces: Max 0.131667831 RMS 0.047168154 Leave Link 716 at Wed Apr 1 13:13:06 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.108404832 RMS 0.030447997 Search for a local minimum. Step number 13 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 Eigenvalues --- 0.01842 0.01933 0.02138 0.02199 0.02282 Eigenvalues --- 0.03435 0.03960 0.04752 0.06535 0.11313 Eigenvalues --- 0.12624 0.14166 0.14936 0.15724 0.15905 Eigenvalues --- 0.18180 0.21758 0.29727 0.34381 0.34450 Eigenvalues --- 0.34958 0.36546 0.36549 0.36584 0.40339 Eigenvalues --- 0.43644 0.58190 1.63862 2.38929 18.73085 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 Angle between quadratic step and forces= 80.26 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.452 Iteration 1 RMS(Cart)= 0.05086758 RMS(Int)= 0.00194812 Iteration 2 RMS(Cart)= 0.00230967 RMS(Int)= 0.00082109 Iteration 3 RMS(Cart)= 0.00000245 RMS(Int)= 0.00082108 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04186 0.00867 0.00000 0.00573 0.00573 2.04759 R2 3.16713 -0.10840 0.00000 -0.01585 -0.01634 3.15080 R3 3.23058 -0.10337 0.00000 -0.01219 -0.01199 3.21859 R4 2.65174 -0.05630 0.00000 -0.03713 -0.03739 2.61435 R5 3.03160 -0.07295 0.00000 0.01810 0.01802 3.04962 R6 2.05622 -0.00288 0.00000 -0.00029 -0.00029 2.05593 R7 3.13680 -0.10344 0.00000 -0.03948 -0.03880 3.09800 R8 2.05144 0.00482 0.00000 0.00446 0.00446 2.05590 R9 3.06774 -0.08691 0.00000 -0.01762 -0.01770 3.05004 R10 2.05043 0.00425 0.00000 0.00189 0.00189 2.05231 R11 2.05224 -0.00190 0.00000 -0.00032 -0.00032 2.05192 R12 2.05915 -0.00147 0.00000 0.00108 0.00108 2.06023 A1 2.09109 0.00088 0.00000 0.00090 -0.00032 2.09076 A2 2.07882 -0.00073 0.00000 -0.02909 -0.03137 2.04745 A3 1.97482 0.00134 0.00000 0.08015 0.07838 2.05320 A4 2.12049 -0.01209 0.00000 -0.00008 -0.00153 2.11896 A5 2.10445 0.00752 0.00000 0.01176 0.01246 2.11691 A6 2.05591 0.00467 0.00000 -0.01080 -0.01015 2.04576 A7 1.40202 0.00208 0.00000 -0.01438 -0.01599 1.38603 A8 2.10364 -0.00455 0.00000 -0.03015 -0.03009 2.07355 A9 2.04466 0.00251 0.00000 -0.02287 -0.02341 2.02125 A10 1.84571 0.01192 0.00000 0.00584 0.00496 1.85068 A11 2.05935 -0.00508 0.00000 -0.01318 -0.01206 2.04728 A12 2.08428 -0.00356 0.00000 -0.00851 -0.00897 2.07531 A13 2.04370 -0.00740 0.00000 -0.00045 -0.00188 2.04182 A14 2.12774 0.00413 0.00000 0.00770 0.00830 2.13604 A15 2.10013 0.00332 0.00000 -0.00221 -0.00189 2.09825 A16 2.01718 0.00825 0.00000 0.01623 0.01563 2.03281 A17 2.07953 -0.00460 0.00000 -0.01973 -0.01941 2.06011 A18 2.13790 -0.00415 0.00000 -0.00347 -0.00337 2.13453 D1 -2.20922 -0.00166 0.00000 0.02412 0.02524 -2.18398 D2 -0.18625 0.00201 0.00000 -0.01369 -0.01248 -0.19873 D3 1.47822 -0.00409 0.00000 -0.06098 -0.06181 1.41640 D4 -2.78200 -0.00042 0.00000 -0.09879 -0.09953 -2.88153 D5 2.69639 -0.00114 0.00000 -0.01977 -0.01879 2.67759 D6 -1.20071 0.00138 0.00000 -0.03907 -0.03838 -1.23910 D7 -0.98686 0.00182 0.00000 0.07459 0.07555 -0.91131 D8 1.39923 0.00434 0.00000 0.05528 0.05596 1.45518 D9 0.17979 -0.00220 0.00000 -0.06048 -0.05991 0.11988 D10 -3.12457 -0.00161 0.00000 -0.02564 -0.02456 3.13405 D11 -3.03668 -0.00039 0.00000 -0.04677 -0.04662 -3.08330 D12 -0.05785 0.00021 0.00000 -0.01192 -0.01128 -0.06913 D13 0.60457 0.00239 0.00000 0.10771 0.10746 0.71203 D14 -2.85835 0.00007 0.00000 0.08499 0.08494 -2.77341 D15 -2.46416 0.00048 0.00000 0.09344 0.09377 -2.37039 D16 0.35610 -0.00184 0.00000 0.07072 0.07125 0.42736 D17 -1.24704 -0.00490 0.00000 -0.01028 -0.00967 -1.25671 D18 2.22771 -0.00251 0.00000 0.01638 0.01691 2.24462 D19 2.95128 -0.00103 0.00000 0.03296 0.03304 2.98431 D20 0.14284 0.00136 0.00000 0.05962 0.05961 0.20245 D21 -0.00823 -0.00074 0.00000 -0.02894 -0.02747 -0.03571 D22 -2.98977 -0.00143 0.00000 -0.06418 -0.06302 -3.05279 D23 -2.38129 -0.00267 0.00000 -0.00699 -0.00603 -2.38732 D24 0.92036 -0.00336 0.00000 -0.04223 -0.04158 0.87879 Item Value Threshold Converged? Maximum Force 0.108405 0.000450 NO RMS Force 0.030448 0.000300 NO Maximum Displacement 0.141404 0.001800 NO RMS Displacement 0.050525 0.001200 NO Predicted change in Energy=-8.805388D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 1 13:13:07 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 0.318802 2.130361 -1.158242 2 6 0 0.157404 1.258172 -0.535917 3 6 0 -0.116717 -1.424738 -0.036533 4 6 0 1.261944 0.872178 0.651934 5 6 0 -1.450476 0.740285 -0.318165 6 6 0 -1.371682 -0.842920 -0.014377 7 6 0 1.220485 -0.534309 -0.189304 8 1 0 2.219595 1.388255 0.664953 9 1 0 -2.094890 1.361430 0.296964 10 1 0 -2.281994 -1.427131 0.080791 11 1 0 2.125352 -1.025894 -0.547294 12 1 0 0.012178 -2.495690 0.105189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.083536 0.000000 3 C 3.753217 2.742723 0.000000 4 C 2.397765 1.667330 2.765957 0.000000 5 C 2.401746 1.703203 2.558428 2.883697 0.000000 6 C 3.606461 2.650414 1.383452 3.212711 1.614011 7 C 2.975288 2.112645 1.613788 1.639392 2.962301 8 H 2.736380 2.389904 3.723354 1.087934 3.854323 9 H 2.921436 2.403577 3.433238 3.410821 1.086037 10 H 4.577673 3.679924 2.168454 4.262924 2.355478 11 H 3.687658 3.014946 2.333843 2.405472 3.994800 12 H 4.805270 3.810982 1.087950 3.633646 3.576327 6 7 8 9 10 6 C 0.000000 7 C 2.616327 0.000000 8 H 4.282160 2.328997 0.000000 9 H 2.340753 3.849934 4.330232 0.000000 10 H 1.085830 3.624560 5.341530 2.803179 0.000000 11 H 3.542135 1.090228 2.703060 4.921639 4.469919 12 H 2.158937 2.322444 4.502338 4.399305 2.530936 11 12 11 H 0.000000 12 H 2.655473 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): 5.4354868 4.1198224 2.5956093 Leave Link 202 at Wed Apr 1 13:13:08 2009, MaxMem= 157286400 cpu: 0.0 (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 187.1505589855 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 13:13:10 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.150D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Wed Apr 1 13:13:11 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 1 13:13:12 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. 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= -227.906089059029 Leave Link 401 at Wed Apr 1 13:13:13 2009, MaxMem= 157286400 cpu: 0.2 (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 13:13:16 2009, MaxMem= 157286400 cpu: 1.5 (Enter /apps/gaussian/g03_e01/g03/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. 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-06 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. State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000714 CU -0.000625 UV -0.001117 TOTAL -227.648437 ITN= 1 MaxIt= 64 E= -227.6459810242 DE=-2.28D+02 Acc= 1.00D-06 Lan= 0 ITN= 2 MaxIt= 64 E= -227.6492611990 DE=-3.28D-03 Acc= 1.00D-06 Lan= 0 ITN= 3 MaxIt= 64 E= -227.6500374238 DE=-7.76D-04 Acc= 1.00D-06 Lan= 0 ITN= 4 MaxIt= 64 E= -227.6502286633 DE=-1.91D-04 Acc= 1.00D-06 Lan= 0 ITN= 5 MaxIt= 64 E= -227.6502868682 DE=-5.82D-05 Acc= 1.00D-06 Lan= 0 ITN= 6 MaxIt= 64 E= -227.6503043135 DE=-1.74D-05 Acc= 1.00D-06 Lan= 0 ITN= 7 MaxIt= 64 E= -227.6503093133 DE=-5.00D-06 Acc= 1.00D-06 Lan= 0 ITN= 8 MaxIt= 64 E= -227.6503103152 DE=-1.00D-06 Acc= 1.00D-06 Lan= 0 ITN= 9 MaxIt= 64 E= -227.6503101372 DE= 1.78D-07 Acc= 1.00D-06 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.6759715521 ( 124) 0.7797968 ( 76)-0.2795011 ( 141) 0.2647093 ( 86)-0.2405609 ( 137)-0.2130666 ( 83)-0.1644472 ( 73) 0.1185486 ( 120) 0.1096269 ( 116)-0.1071094 ( 90)-0.0925766 ( 125)-0.0718173 ( 37) 0.0608152 ( 45) 0.0585788 ( 35) 0.0583397 ( 47)-0.0579238 ( 104)-0.0566299 ( 113)-0.0538242 ( 88)-0.0519225 ( 135) 0.0508376 ( 99) 0.0496097 ( 155) 0.0455835 ( 110)-0.0443280 ( 74)-0.0435087 ( 147) 0.0411258 ( 46)-0.0358578 ( 75) 0.0354267 ( 57)-0.0352118 ( 140) 0.0324202 ( 78) 0.0324093 ( 122)-0.0314544 ( 165) 0.0301021 ( 34)-0.0298424 ( 129)-0.0278998 ( 154) 0.0275400 ( 102)-0.0259949 ( 79)-0.0256778 ( 128)-0.0245191 ( 111) 0.0211328 ( 48) 0.0208384 ( 143) 0.0208131 ( 66)-0.0198064 ( 39)-0.0196092 ( 36) 0.0195168 ( 7)-0.0194449 ( 149) 0.0194428 ( 142)-0.0191728 ( 144)-0.0189455 ( 156)-0.0189399 ( 107) 0.0186718 ( 161) 0.0182568 ( ( 2) EIGENVALUE -227.6503096942 ( 135) 0.5040426 ( 149)-0.4782051 ( 113)-0.3440780 ( 158)-0.2926747 ( 107) 0.2347353 ( 40)-0.2049773 ( 56) 0.2049578 ( 93) 0.1851575 ( 140)-0.1469237 ( 69) 0.1241816 ( 126)-0.1128966 ( 98)-0.1040741 ( 117) 0.1036783 ( 95)-0.0802562 ( 71) 0.0769646 ( 76) 0.0678212 ( 43) 0.0669557 ( 133) 0.0631083 ( 75) 0.0553557 ( 116) 0.0521360 ( 63)-0.0518227 ( 137) 0.0508846 ( 22)-0.0462259 ( 14) 0.0448848 ( 74)-0.0407724 ( 51)-0.0388448 ( 122) 0.0382669 ( 57) 0.0360224 ( 109)-0.0327524 ( 136)-0.0322645 ( 150) 0.0315661 ( 88) 0.0306604 ( 129) 0.0301204 ( 81) 0.0295051 ( 167)-0.0295018 ( 35) 0.0291041 ( 31)-0.0283086 ( 84) 0.0252420 ( 114) 0.0251019 ( 78)-0.0238379 ( 21) 0.0234135 ( 141) 0.0231881 ( 165) 0.0231036 ( 24) 0.0196729 ( 102)-0.0192077 ( 160) 0.0189836 ( 143) 0.0187548 ( 159) 0.0187220 ( 163) 0.0179124 ( 131) 0.0176893 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.102855D+01 2 0.226157D-01 0.946742D+00 3 0.136623D-01 0.386652D+00 0.365675D+00 4 0.378851D+00 0.153654D-01 0.463414D-01 0.165833D+01 5 0.347827D-01 -0.321886D-01 -0.890537D-02 0.548922D-01 0.140383D+00 6 -0.252969D-01 0.136383D-01 0.580653D-01 0.124583D-01 -0.619954D-03 6 6 0.186032D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 0.490197D+00 2 -0.224367D-01 0.122693D+01 3 -0.136317D-01 -0.386617D+00 0.767378D+00 4 -0.378971D+00 -0.154036D-01 -0.463402D-01 0.151443D+01 5 -0.347714D-01 0.321219D-01 0.892451D-02 -0.548875D-01 0.146386D+00 6 0.253390D-01 -0.137044D-01 -0.580334D-01 -0.124389D-01 0.580569D-03 6 6 0.185468D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 -0.230994D-01 2 0.417018D+00 0.266646D-01 3 -0.408292D+00 -0.280064D-01 -0.136055D-01 4 -0.798903D-01 0.482428D-01 0.299256D+00 0.114360D-01 5 -0.546519D-02 -0.595206D-01 0.110349D-01 0.396158D-01 -0.351743D-02 6 0.380954D-01 0.392640D-01 0.450027D-01 0.138708D-01 0.507112D-02 6 6 0.212187D-02 Density Matrix for State 1 1 2 3 4 5 1 0.102855D+01 2 0.226157D-01 0.946742D+00 3 0.136623D-01 0.386652D+00 0.365675D+00 4 0.378851D+00 0.153654D-01 0.463414D-01 0.165833D+01 5 0.347827D-01 -0.321886D-01 -0.890537D-02 0.548922D-01 0.140383D+00 6 -0.252969D-01 0.136383D-01 0.580653D-01 0.124583D-01 -0.619954D-03 6 6 0.186032D+01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.759375D+00 2 0.894931D-04 0.108684D+01 3 0.152648D-04 0.173550D-04 0.566526D+00 4 -0.601912D-04 -0.191378D-04 0.622240D-06 0.158638D+01 5 0.566107D-05 -0.333419D-04 0.956673D-05 0.233396D-05 0.143384D+00 6 0.210466D-04 -0.330721D-04 0.159468D-04 0.970838D-05 -0.196927D-04 6 6 0.185750D+01 MCSCF converged. Leave Link 510 at Wed Apr 1 13:13:18 2009, MaxMem= 157286400 cpu: 1.1 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 36 NBasis= 36 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 36 NOA= 21 NOB= 21 NVA= 15 NVB= 15 Leave Link 801 at Wed Apr 1 13:13:20 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Not using compressed storage, NAtomX= 12. Will process 12 centers per pass. Leave Link 1101 at Wed Apr 1 13:13:21 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1003.exe) Gradient Difference/Derivative Coupling Calculation CP-MCSCF equations will not be solved NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 6 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 12. State 2 State 1 Energy difference= -0.0256619 Derivative Coupling -0.0010122010 0.0015762217 -0.0016428650 0.0292552389 -0.0060651270 0.0135848018 0.0157924899 -0.0002487577 0.0004268386 -0.0123789047 0.0276631605 0.0019300993 -0.0053052349 -0.0114525897 0.0007759988 -0.0088970468 0.0126344572 -0.0007229838 -0.0160472663 -0.0270941233 -0.0138143979 -0.0004019010 0.0006558029 -0.0000794859 0.0003583516 -0.0003660883 0.0015647699 0.0001288680 0.0001050569 0.0000638515 -0.0013519168 0.0028562650 -0.0008339739 -0.0001404769 -0.0002642780 -0.0012526534 Unscaled Gradient Difference 0.0065108774 -0.0090204355 -0.0074457667 0.0509292324 -0.0896588574 -0.0094025062 -0.0278062140 -0.0045358880 0.0079978317 0.0146444262 0.0178969351 0.0604327058 -0.0070287469 0.0110663692 -0.0023398256 0.0113254964 -0.0204054260 -0.0021448797 -0.0457087168 0.0896976309 -0.0433170699 -0.0026019794 -0.0014180141 0.0002941534 0.0015380383 -0.0005592593 0.0041941739 0.0001762354 -0.0000814553 -0.0002502374 -0.0016069003 0.0068016749 -0.0111954121 -0.0003717487 0.0002167253 0.0031768330 Gradient of iOther State -0.0028461890 -0.0038958520 0.0035665047 0.0191827454 0.0587044153 -0.0864608391 -0.0297786714 -0.0430450057 0.0006608349 0.0714153002 0.0638255806 0.1184559672 -0.1168831452 0.0598298853 -0.0079471536 -0.0226101310 -0.0647691511 0.0190839158 0.0770448807 -0.0558938206 -0.0481362262 -0.0000738082 -0.0049359167 -0.0013193750 0.0050354285 -0.0033059377 0.0023793771 -0.0014533996 -0.0017300383 -0.0022103422 0.0012183388 -0.0021695493 -0.0001180505 -0.0002513492 -0.0026146098 0.0020453869 Gradient of iVec State. 0.0036646884 -0.0129162875 -0.0038792620 0.0701119777 -0.0309544420 -0.0958633453 -0.0575848853 -0.0475808937 0.0086586666 0.0860597264 0.0817225157 0.1788886730 -0.1239118921 0.0708962545 -0.0102869792 -0.0112846346 -0.0851745771 0.0169390360 0.0313361639 0.0338038103 -0.0914532961 -0.0026757876 -0.0063539307 -0.0010252217 0.0065734668 -0.0038651970 0.0065735510 -0.0012771642 -0.0018114936 -0.0024605796 -0.0003885614 0.0046321256 -0.0113134626 -0.0006230979 -0.0023978845 0.0052222199 The angle between DerCp and UGrDif has cos= 0.036 and it is: 1.535 rad or : 87.93 degrees. The length**2 of DerCp is:0.0039 and GrDif is:0.0289 But the length of DerCp is:0.0621 and GrDif is:0.1700 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.0621) and UGrDif(L=0.1700) is 87.93 degs Angle of Force (L=0.3256) and UGrDif(L=0.1700) is 54.82 degs Angle of Force (L=0.3256) and DerCp (L=0.0621) is 89.18 degs Angle of UGrDif(L=0.1700) and DerCp (L=0.0621) is 87.93 degs Angle of UGrDif(L=0.1700) and Force (L=0.2661) is 90.00 degs Angle of Dercpl(L=0.0621) and Force (L=0.2661) is 90.00 degs Projected Gradient of iVec State. -0.0035568901 -0.0029052222 0.0042826940 0.0149052694 0.0678014668 -0.0850164853 -0.0263479731 -0.0425827785 -0.0001545859 0.0694684393 0.0629218109 0.1122498782 -0.1163365225 0.0582863507 -0.0076775332 -0.0240924444 -0.0622155129 0.0192816154 0.0812359138 -0.0661382576 -0.0441164439 0.0001824076 -0.0047661206 -0.0013526476 0.0048881434 -0.0032605122 0.0019979956 -0.0014672486 -0.0017179611 -0.0021821670 0.0013385125 -0.0027770457 0.0010152263 -0.0002176071 -0.0026462174 0.0016724535 Projected Ivec Gradient: RMS= 0.04435 MAX= 0.11634 SCoeff= 0.3019234916197919 Scaled Projected Gradient of iVec State. -0.0015911033 -0.0056287036 0.0020346421 0.0302820010 0.0407313515 -0.0878553228 -0.0347433224 -0.0439522696 0.0022601473 0.0738899356 0.0683253160 0.1304959317 -0.1184586663 0.0616275475 -0.0083839815 -0.0206730110 -0.0683763904 0.0186340258 0.0674353784 -0.0390564357 -0.0571948849 -0.0006031911 -0.0051942523 -0.0012638358 0.0053525133 -0.0034293657 0.0032643152 -0.0014140390 -0.0017425544 -0.0022577196 0.0008533515 -0.0007234603 -0.0023649316 -0.0003298468 -0.0025807830 0.0026316140 Leave Link 1003 at Wed Apr 1 13:13:24 2009, MaxMem= 157286400 cpu: 1.7 (Enter /apps/gaussian/g03_e01/g03/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001591103 0.005628704 -0.002034642 2 6 -0.030282001 -0.040731351 0.087855323 3 6 0.034743322 0.043952270 -0.002260147 4 6 -0.073889936 -0.068325316 -0.130495932 5 6 0.118458666 -0.061627548 0.008383982 6 6 0.020673011 0.068376390 -0.018634026 7 6 -0.067435378 0.039056436 0.057194885 8 1 0.000603191 0.005194252 0.001263836 9 1 -0.005352513 0.003429366 -0.003264315 10 1 0.001414039 0.001742554 0.002257720 11 1 -0.000853352 0.000723460 0.002364932 12 1 0.000329847 0.002580783 -0.002631614 ------------------------------------------------------------------- Cartesian Forces: Max 0.130495932 RMS 0.045166274 Leave Link 716 at Wed Apr 1 13:13:26 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.103739087 RMS 0.028986559 Search for a local minimum. Step number 14 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 Eigenvalues --- 0.01757 0.01851 0.02124 0.02227 0.02246 Eigenvalues --- 0.03314 0.04372 0.04743 0.06261 0.11378 Eigenvalues --- 0.11966 0.14738 0.14926 0.15923 0.15947 Eigenvalues --- 0.18047 0.21683 0.29230 0.34378 0.34436 Eigenvalues --- 0.34971 0.36545 0.36548 0.36582 0.40400 Eigenvalues --- 0.43506 0.57935 1.70776 2.39004 17.55930 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 Angle between quadratic step and forces= 79.58 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.388 Iteration 1 RMS(Cart)= 0.04838043 RMS(Int)= 0.00197411 Iteration 2 RMS(Cart)= 0.00235617 RMS(Int)= 0.00083647 Iteration 3 RMS(Cart)= 0.00000278 RMS(Int)= 0.00083646 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04759 0.00594 0.00000 0.00567 0.00567 2.05326 R2 3.15080 -0.10374 0.00000 -0.02045 -0.02096 3.12984 R3 3.21859 -0.10288 0.00000 -0.02342 -0.02351 3.19508 R4 2.61435 -0.03622 0.00000 -0.03547 -0.03541 2.57893 R5 3.04962 -0.07829 0.00000 0.01221 0.01229 3.06191 R6 2.05593 -0.00284 0.00000 -0.00046 -0.00046 2.05547 R7 3.09800 -0.09282 0.00000 -0.04208 -0.04161 3.05639 R8 2.05590 0.00306 0.00000 0.00446 0.00446 2.06036 R9 3.05004 -0.08293 0.00000 -0.02138 -0.02136 3.02868 R10 2.05231 0.00336 0.00000 0.00173 0.00173 2.05404 R11 2.05192 -0.00192 0.00000 -0.00058 -0.00058 2.05134 R12 2.06023 -0.00179 0.00000 0.00072 0.00072 2.06095 A1 2.09076 0.00234 0.00000 -0.00361 -0.00519 2.08557 A2 2.04745 0.00249 0.00000 -0.01858 -0.02056 2.02688 A3 2.05320 -0.00399 0.00000 0.06859 0.06587 2.11907 A4 2.11896 -0.01352 0.00000 -0.00581 -0.00703 2.11194 A5 2.11691 0.00741 0.00000 0.01266 0.01325 2.13016 A6 2.04576 0.00611 0.00000 -0.00636 -0.00579 2.03997 A7 1.38603 0.01142 0.00000 0.00168 -0.00031 1.38572 A8 2.07355 -0.00653 0.00000 -0.02543 -0.02482 2.04872 A9 2.02125 0.00092 0.00000 -0.01265 -0.01226 2.00899 A10 1.85068 0.01357 0.00000 0.01561 0.01415 1.86483 A11 2.04728 -0.00362 0.00000 -0.00620 -0.00492 2.04237 A12 2.07531 -0.00557 0.00000 -0.00658 -0.00661 2.06870 A13 2.04182 -0.00480 0.00000 -0.00100 -0.00224 2.03958 A14 2.13604 0.00281 0.00000 0.00490 0.00547 2.14151 A15 2.09825 0.00232 0.00000 -0.00096 -0.00056 2.09768 A16 2.03281 0.00378 0.00000 0.01323 0.01234 2.04515 A17 2.06011 -0.00246 0.00000 -0.01715 -0.01668 2.04344 A18 2.13453 -0.00133 0.00000 -0.00179 -0.00144 2.13309 D1 -2.18398 -0.00222 0.00000 0.02463 0.02537 -2.15860 D2 -0.19873 0.00450 0.00000 0.01010 0.01066 -0.18807 D3 1.41640 -0.00483 0.00000 -0.07981 -0.08052 1.33588 D4 -2.88153 0.00190 0.00000 -0.09434 -0.09524 -2.97677 D5 2.67759 0.00167 0.00000 -0.00668 -0.00610 2.67150 D6 -1.23910 0.00411 0.00000 -0.00604 -0.00582 -1.24492 D7 -0.91131 0.00423 0.00000 0.09836 0.09953 -0.81178 D8 1.45518 0.00667 0.00000 0.09901 0.09981 1.55499 D9 0.11988 -0.00339 0.00000 -0.04853 -0.04809 0.07179 D10 3.13405 -0.00027 0.00000 -0.02231 -0.02141 3.11264 D11 -3.08330 -0.00317 0.00000 -0.03901 -0.03903 -3.12233 D12 -0.06913 -0.00005 0.00000 -0.01278 -0.01234 -0.08147 D13 0.71203 -0.00311 0.00000 0.09198 0.09153 0.80356 D14 -2.77341 -0.00337 0.00000 0.07473 0.07458 -2.69883 D15 -2.37039 -0.00340 0.00000 0.08218 0.08226 -2.28813 D16 0.42736 -0.00366 0.00000 0.06493 0.06531 0.49267 D17 -1.25671 -0.00375 0.00000 -0.00469 -0.00430 -1.26101 D18 2.24462 -0.00330 0.00000 0.01643 0.01662 2.26123 D19 2.98431 -0.00164 0.00000 0.02328 0.02365 3.00797 D20 0.20245 -0.00118 0.00000 0.04441 0.04457 0.24702 D21 -0.03571 0.00257 0.00000 -0.03600 -0.03478 -0.07048 D22 -3.05279 -0.00053 0.00000 -0.06208 -0.06122 -3.11401 D23 -2.38732 -0.00116 0.00000 -0.03710 -0.03617 -2.42349 D24 0.87879 -0.00427 0.00000 -0.06318 -0.06261 0.81617 Item Value Threshold Converged? Maximum Force 0.103739 0.000450 NO RMS Force 0.028987 0.000300 NO Maximum Displacement 0.135688 0.001800 NO RMS Displacement 0.048246 0.001200 NO Predicted change in Energy=-9.309799D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 1 13:13:27 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.314662 2.146091 -1.090188 2 6 0 0.155021 1.272530 -0.464114 3 6 0 -0.127107 -1.415838 -0.012758 4 6 0 1.298423 0.854028 0.658657 5 6 0 -1.439513 0.723014 -0.345068 6 6 0 -1.367529 -0.847125 -0.031760 7 6 0 1.206981 -0.515060 -0.197570 8 1 0 2.259606 1.366431 0.610542 9 1 0 -2.131403 1.335404 0.227412 10 1 0 -2.280141 -1.427217 0.063049 11 1 0 2.092731 -1.014667 -0.591607 12 1 0 0.018268 -2.477591 0.173405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086537 0.000000 3 C 3.747446 2.740554 0.000000 4 C 2.386561 1.656239 2.763191 0.000000 5 C 2.378547 1.690763 2.531309 2.919062 0.000000 6 C 3.592963 2.645378 1.364713 3.236958 1.602710 7 C 2.945289 2.091206 1.620292 1.617370 2.925493 8 H 2.698733 2.364948 3.718323 1.090296 3.874359 9 H 2.894222 2.389539 3.412362 3.490187 1.086953 10 H 4.564153 3.673765 2.154398 4.285435 2.344506 11 H 3.660670 3.000374 2.328881 2.384555 3.944244 12 H 4.802390 3.806381 1.087709 3.601936 3.554970 6 7 8 9 10 6 C 0.000000 7 C 2.601127 0.000000 8 H 4.297498 2.302406 0.000000 9 H 2.326823 3.840525 4.407801 0.000000 10 H 1.085521 3.613858 5.358500 2.771500 0.000000 11 H 3.509259 1.090608 2.672572 4.902748 4.440809 12 H 2.149638 2.324260 4.471151 4.377549 2.529457 11 12 11 H 0.000000 12 H 2.651186 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): 5.5742665 4.1074968 2.5980065 Leave Link 202 at Wed Apr 1 13:13:28 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 188.0187324363 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 13:13:30 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 2.070D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Wed Apr 1 13:13:31 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 1 13:13:32 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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= -227.923442350133 Leave Link 401 at Wed Apr 1 13:13:33 2009, MaxMem= 157286400 cpu: 0.2 (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 13:13:36 2009, MaxMem= 157286400 cpu: 1.5 (Enter /apps/gaussian/g03_e01/g03/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. 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-06 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. State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000642 CU -0.000581 UV -0.001090 TOTAL -227.656537 ITN= 1 MaxIt= 64 E= -227.6542242646 DE=-2.28D+02 Acc= 1.00D-06 Lan= 0 ITN= 2 MaxIt= 64 E= -227.6574783037 DE=-3.25D-03 Acc= 1.00D-06 Lan= 0 ITN= 3 MaxIt= 64 E= -227.6582604307 DE=-7.82D-04 Acc= 1.00D-06 Lan= 0 ITN= 4 MaxIt= 64 E= -227.6584685471 DE=-2.08D-04 Acc= 1.00D-06 Lan= 0 ITN= 5 MaxIt= 64 E= -227.6585354072 DE=-6.69D-05 Acc= 1.00D-06 Lan= 0 ITN= 6 MaxIt= 64 E= -227.6585576017 DE=-2.22D-05 Acc= 1.00D-06 Lan= 0 ITN= 7 MaxIt= 64 E= -227.6585651758 DE=-7.57D-06 Acc= 1.00D-06 Lan= 0 ITN= 8 MaxIt= 64 E= -227.6585676915 DE=-2.52D-06 Acc= 1.00D-06 Lan= 0 ITN= 9 MaxIt= 64 E= -227.6585684512 DE=-7.60D-07 Acc= 1.00D-06 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.6867574409 ( 124) 0.7595694 ( 141) 0.2758182 ( 76)-0.2751822 ( 86)-0.2227266 ( 137)-0.2079788 ( 135) 0.1913728 ( 83)-0.1586851 ( 73) 0.1196816 ( 120) 0.1112213 ( 116)-0.1051882 ( 110)-0.1003130 ( 90)-0.0917341 ( 125)-0.0616167 ( 35) 0.0601158 ( 104)-0.0586005 ( 37) 0.0585695 ( 45) 0.0523621 ( 47)-0.0481150 ( 99) 0.0474375 ( 113)-0.0462957 ( 155) 0.0436620 ( 101)-0.0401878 ( 88)-0.0398677 ( 74)-0.0393435 ( 69) 0.0381504 ( 98)-0.0376744 ( 149)-0.0350402 ( 147) 0.0342388 ( 57)-0.0327513 ( 75) 0.0309515 ( 129)-0.0303891 ( 78) 0.0301729 ( 165) 0.0299446 ( 34)-0.0292646 ( 46)-0.0291333 ( 158)-0.0287731 ( 102)-0.0279147 ( 122)-0.0273520 ( 79)-0.0254898 ( 111) 0.0250667 ( 161) 0.0245377 ( 154) 0.0234424 ( 36) 0.0231008 ( 128)-0.0226498 ( 67) 0.0213523 ( 136)-0.0209782 ( 142)-0.0205121 ( 48) 0.0204514 ( 7)-0.0198390 ( 62)-0.0189949 ( ( 2) EIGENVALUE -227.6585686078 ( 135) 0.5175983 ( 149)-0.4602616 ( 113)-0.3321793 ( 158)-0.3001096 ( 107) 0.2379047 ( 40)-0.2089400 ( 93) 0.1918623 ( 56) 0.1894905 ( 124)-0.1489687 ( 140)-0.1336654 ( 69) 0.1178499 ( 126)-0.1135339 ( 98)-0.1052610 ( 117) 0.0983173 ( 95)-0.0765456 ( 71) 0.0730171 ( 133) 0.0638155 ( 116) 0.0629995 ( 43) 0.0583364 ( 86) 0.0523706 ( 63)-0.0516519 ( 75) 0.0500154 ( 14) 0.0448603 ( 22)-0.0419839 ( 51)-0.0396459 ( 129) 0.0378412 ( 88) 0.0373682 ( 74)-0.0351474 ( 83) 0.0314124 ( 136)-0.0312817 ( 167)-0.0312678 ( 76) 0.0308789 ( 109)-0.0300914 ( 150) 0.0290904 ( 81) 0.0264174 ( 31)-0.0262549 ( 122) 0.0260623 ( 78)-0.0255413 ( 84) 0.0246284 ( 57) 0.0234860 ( 35) 0.0231930 ( 21) 0.0215404 ( 114) 0.0209519 ( 142) 0.0189523 ( 102)-0.0187338 ( 59) 0.0185078 ( 141)-0.0180862 ( 160) 0.0178557 ( 137) 0.0174239 ( 143) 0.0173184 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.999361D+00 2 0.192501D+00 0.968066D+00 3 -0.127870D+00 0.378239D+00 0.350456D+00 4 0.375462D+00 0.212423D-01 0.621898D-01 0.168142D+01 5 0.293230D-01 -0.344037D-01 -0.648330D-02 0.514650D-01 0.131566D+00 6 -0.148830D-01 0.150965D-01 0.544204D-01 0.117928D-01 0.330912D-03 6 6 0.186913D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 0.484783D+00 2 -0.192338D+00 0.124119D+01 3 0.127916D+00 -0.378274D+00 0.732603D+00 4 -0.375509D+00 -0.212490D-01 -0.621544D-01 0.154035D+01 5 -0.293170D-01 0.343506D-01 0.649930D-02 -0.514738D-01 0.135985D+00 6 0.149195D-01 -0.151537D-01 -0.544098D-01 -0.117797D-01 -0.367542D-03 6 6 0.186509D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 -0.126962D+00 2 0.410968D+00 0.102771D+00 3 -0.382392D+00 -0.181559D+00 0.226400D-01 4 -0.118806D+00 0.479240D-01 0.305612D+00 0.263130D-02 5 -0.235375D-02 -0.469728D-01 0.964032D-02 0.266874D-01 -0.303786D-02 6 0.321849D-01 0.336055D-01 0.295930D-01 0.106082D-01 0.667491D-02 6 6 0.195702D-02 Density Matrix for State 1 1 2 3 4 5 1 0.999361D+00 2 0.192501D+00 0.968066D+00 3 -0.127870D+00 0.378239D+00 0.350456D+00 4 0.375462D+00 0.212423D-01 0.621898D-01 0.168142D+01 5 0.293230D-01 -0.344037D-01 -0.648330D-02 0.514650D-01 0.131566D+00 6 -0.148830D-01 0.150965D-01 0.544204D-01 0.117928D-01 0.330912D-03 6 6 0.186913D+01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.742072D+00 2 0.817530D-04 0.110463D+01 3 0.232404D-04 -0.173695D-04 0.541529D+00 4 -0.232609D-04 -0.334101D-05 0.177209D-04 0.161089D+01 5 0.301952D-05 -0.265286D-04 0.800197D-05 -0.439422D-05 0.133775D+00 6 0.182530D-04 -0.285788D-04 0.528003D-05 0.657710D-05 -0.183149D-04 6 6 0.186711D+01 MCSCF converged. Leave Link 510 at Wed Apr 1 13:13:38 2009, MaxMem= 157286400 cpu: 1.1 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 36 NBasis= 36 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 36 NOA= 21 NOB= 21 NVA= 15 NVB= 15 Leave Link 801 at Wed Apr 1 13:13:40 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Not using compressed storage, NAtomX= 12. Will process 12 centers per pass. Leave Link 1101 at Wed Apr 1 13:13:41 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1003.exe) Gradient Difference/Derivative Coupling Calculation CP-MCSCF equations will not be solved NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 6 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 12. State 2 State 1 Energy difference= -0.0281888 Derivative Coupling -0.0004450140 0.0009279333 -0.0024016627 0.0383368950 -0.0144822268 0.0123766643 0.0121078932 -0.0006938251 0.0014371995 -0.0116636786 0.0312049371 0.0086258612 -0.0089933374 -0.0102712405 0.0004633513 -0.0073531062 0.0099415268 -0.0016280683 -0.0200191375 -0.0200566140 -0.0191796467 -0.0007952336 0.0006754892 -0.0000637036 0.0005200805 -0.0005644068 0.0026128095 0.0001627668 0.0000786425 -0.0000441086 -0.0016446980 0.0035809369 -0.0013199669 -0.0002134303 -0.0003411526 -0.0008787290 Unscaled Gradient Difference 0.0069469049 -0.0099264900 -0.0079764397 0.0414190427 -0.0915216304 -0.0197248591 -0.0272835733 -0.0042160739 0.0074005836 0.0226860503 0.0074046000 0.0654016341 -0.0066728615 0.0134242575 -0.0019467268 0.0112502056 -0.0219024498 -0.0019307952 -0.0451087216 0.1021823221 -0.0368097411 -0.0022362837 -0.0018692198 -0.0002080022 0.0009725502 -0.0004776473 0.0037514691 0.0001000786 -0.0000794622 -0.0001039583 -0.0017667299 0.0065647735 -0.0113556421 -0.0003066621 0.0004170203 0.0035024778 Gradient of iOther State -0.0034793073 -0.0013213219 0.0010051895 0.0221957874 0.0584957792 -0.0637164588 -0.0462372500 -0.0374215788 0.0029198314 0.0723706471 0.0601656704 0.1092604643 -0.1145677708 0.0508628286 -0.0192790677 -0.0073997132 -0.0658477804 0.0177753661 0.0705024211 -0.0509433119 -0.0501339439 0.0017963040 -0.0040817876 -0.0026093201 0.0049376372 -0.0031380797 0.0045974958 -0.0012255692 -0.0019158272 -0.0026399116 0.0008609098 -0.0025497407 -0.0000526427 0.0002459039 -0.0023048499 0.0028729976 Gradient of iVec State. 0.0034675975 -0.0112478120 -0.0069712502 0.0636148301 -0.0330258512 -0.0834413179 -0.0735208233 -0.0416376527 0.0103204150 0.0950566974 0.0675702704 0.1746620984 -0.1212406323 0.0642870861 -0.0212257945 0.0038504924 -0.0877502302 0.0158445708 0.0253936995 0.0512390102 -0.0869436850 -0.0004399797 -0.0059510074 -0.0028173222 0.0059101874 -0.0036157270 0.0083489649 -0.0011254906 -0.0019952894 -0.0027438699 -0.0009058201 0.0040150328 -0.0114082848 -0.0000607582 -0.0018878295 0.0063754754 The angle between DerCp and UGrDif has cos= 0.175 and it is: 1.395 rad or : 79.92 degrees. The length**2 of DerCp is:0.0047 and GrDif is:0.0312 But the length of DerCp is:0.0686 and GrDif is:0.1767 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.0686) and UGrDif(L=0.1767) is 79.92 degs Angle of Force (L=0.3195) and UGrDif(L=0.1767) is 51.70 degs Angle of Force (L=0.3195) and DerCp (L=0.0686) is 81.55 degs Angle of UGrDif(L=0.1767) and DerCp (L=0.0686) is 79.92 degs Angle of UGrDif(L=0.1767) and Force (L=0.2504) is 90.00 degs Angle of Dercpl(L=0.0686) and Force (L=0.2504) is 90.00 degs Projected Gradient of iVec State. -0.0041472403 -0.0004209188 0.0023107741 0.0106326648 0.0710580534 -0.0638752133 -0.0455299909 -0.0368379454 0.0018548053 0.0720777463 0.0535949427 0.1006021117 -0.1121838975 0.0513126407 -0.0191545226 -0.0072547953 -0.0653210088 0.0182849794 0.0790763124 -0.0582692532 -0.0426115608 0.0021848835 -0.0040048459 -0.0025750754 0.0047364222 -0.0029821142 0.0037091392 -0.0012664795 -0.0019217898 -0.0026205271 0.0013558803 -0.0039209676 0.0014178308 0.0003184939 -0.0022867932 0.0026572587 Projected Ivec Gradient: RMS= 0.04174 MAX= 0.11218 SCoeff= 0.3189913590797953 Scaled Projected Gradient of iVec State. -0.0019312377 -0.0035873834 -0.0002336412 0.0238449815 0.0418634441 -0.0701672729 -0.0542332150 -0.0381828366 0.0042155275 0.0793144003 0.0559569461 0.1214646678 -0.1143124826 0.0555948629 -0.0197755116 -0.0036660769 -0.0723077010 0.0176690724 0.0646870200 -0.0256739754 -0.0543535501 0.0014715284 -0.0046011108 -0.0026414263 0.0050466573 -0.0031344795 0.0049058254 -0.0012345553 -0.0019471376 -0.0026536889 0.0007923087 -0.0018268615 -0.0022045210 0.0002206714 -0.0021537673 0.0037745189 Leave Link 1003 at Wed Apr 1 13:13:44 2009, MaxMem= 157286400 cpu: 1.7 (Enter /apps/gaussian/g03_e01/g03/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001931238 0.003587383 0.000233641 2 6 -0.023844981 -0.041863444 0.070167273 3 6 0.054233215 0.038182837 -0.004215527 4 6 -0.079314400 -0.055956946 -0.121464668 5 6 0.114312483 -0.055594863 0.019775512 6 6 0.003666077 0.072307701 -0.017669072 7 6 -0.064687020 0.025673975 0.054353550 8 1 -0.001471528 0.004601111 0.002641426 9 1 -0.005046657 0.003134480 -0.004905825 10 1 0.001234555 0.001947138 0.002653689 11 1 -0.000792309 0.001826862 0.002204521 12 1 -0.000220671 0.002153767 -0.003774519 ------------------------------------------------------------------- Cartesian Forces: Max 0.121464668 RMS 0.042780024 Leave Link 716 at Wed Apr 1 13:13:45 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.100850594 RMS 0.027599632 Search for a local minimum. Step number 15 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 Eigenvalues --- 0.01485 0.01800 0.02117 0.02210 0.02287 Eigenvalues --- 0.02940 0.04354 0.05017 0.06018 0.11499 Eigenvalues --- 0.12634 0.14695 0.15290 0.15892 0.15966 Eigenvalues --- 0.17047 0.21592 0.29853 0.34388 0.34433 Eigenvalues --- 0.35032 0.36546 0.36557 0.36582 0.40296 Eigenvalues --- 0.42362 0.57855 1.68423 2.44558 16.56293 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 Angle between quadratic step and forces= 79.80 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.260 Iteration 1 RMS(Cart)= 0.04541387 RMS(Int)= 0.00190424 Iteration 2 RMS(Cart)= 0.00235089 RMS(Int)= 0.00078294 Iteration 3 RMS(Cart)= 0.00000259 RMS(Int)= 0.00078293 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05326 0.00304 0.00000 0.00210 0.00210 2.05536 R2 3.12984 -0.10085 0.00000 -0.01973 -0.02007 3.10976 R3 3.19508 -0.09857 0.00000 -0.03204 -0.03219 3.16288 R4 2.57893 -0.01775 0.00000 -0.01720 -0.01716 2.56178 R5 3.06191 -0.08109 0.00000 0.00343 0.00355 3.06546 R6 2.05547 -0.00277 0.00000 -0.00075 -0.00075 2.05472 R7 3.05639 -0.08240 0.00000 -0.04510 -0.04467 3.01172 R8 2.06036 0.00081 0.00000 0.00152 0.00152 2.06188 R9 3.02868 -0.07931 0.00000 -0.02509 -0.02516 3.00353 R10 2.05404 0.00245 0.00000 0.00088 0.00088 2.05493 R11 2.05134 -0.00184 0.00000 -0.00075 -0.00075 2.05059 R12 2.06095 -0.00225 0.00000 -0.00037 -0.00037 2.06058 A1 2.08557 0.00200 0.00000 -0.00808 -0.00990 2.07567 A2 2.02688 0.00400 0.00000 -0.01897 -0.02094 2.00594 A3 2.11907 -0.00609 0.00000 0.06229 0.05977 2.17884 A4 2.11194 -0.01456 0.00000 -0.00827 -0.00929 2.10265 A5 2.13016 0.00743 0.00000 0.01282 0.01330 2.14346 A6 2.03997 0.00711 0.00000 -0.00409 -0.00362 2.03635 A7 1.38572 0.01255 0.00000 -0.00548 -0.00719 1.37854 A8 2.04872 -0.00768 0.00000 -0.02515 -0.02480 2.02392 A9 2.00899 0.00023 0.00000 -0.00798 -0.00768 2.00131 A10 1.86483 0.01425 0.00000 0.00926 0.00779 1.87262 A11 2.04237 -0.00380 0.00000 -0.00334 -0.00215 2.04022 A12 2.06870 -0.00522 0.00000 0.00244 0.00251 2.07121 A13 2.03958 -0.00594 0.00000 -0.00697 -0.00808 2.03150 A14 2.14151 0.00353 0.00000 0.00838 0.00899 2.15050 A15 2.09768 0.00268 0.00000 -0.00037 0.00010 2.09778 A16 2.04515 0.00163 0.00000 0.00263 0.00163 2.04678 A17 2.04344 -0.00122 0.00000 -0.01030 -0.00988 2.03356 A18 2.13309 -0.00047 0.00000 0.00107 0.00148 2.13458 D1 -2.15860 -0.00125 0.00000 0.04448 0.04486 -2.11374 D2 -0.18807 0.00496 0.00000 0.03245 0.03288 -0.15519 D3 1.33588 -0.00177 0.00000 -0.06773 -0.06849 1.26739 D4 -2.97677 0.00443 0.00000 -0.07977 -0.08047 -3.05725 D5 2.67150 0.00219 0.00000 -0.00303 -0.00269 2.66881 D6 -1.24492 0.00567 0.00000 0.00700 0.00712 -1.23780 D7 -0.81178 0.00240 0.00000 0.10701 0.10795 -0.70383 D8 1.55499 0.00587 0.00000 0.11704 0.11776 1.67275 D9 0.07179 -0.00307 0.00000 -0.02654 -0.02607 0.04572 D10 3.11264 0.00013 0.00000 -0.01471 -0.01381 3.09883 D11 -3.12233 -0.00332 0.00000 -0.01593 -0.01600 -3.13832 D12 -0.08147 -0.00013 0.00000 -0.00411 -0.00374 -0.08522 D13 0.80356 -0.00473 0.00000 0.08603 0.08549 0.88905 D14 -2.69883 -0.00498 0.00000 0.06771 0.06739 -2.63144 D15 -2.28813 -0.00454 0.00000 0.07545 0.07551 -2.21262 D16 0.49267 -0.00479 0.00000 0.05713 0.05741 0.55007 D17 -1.26101 -0.00584 0.00000 -0.01173 -0.01167 -1.27267 D18 2.26123 -0.00543 0.00000 0.01007 0.01005 2.27129 D19 3.00797 -0.00276 0.00000 0.01852 0.01873 3.02669 D20 0.24702 -0.00235 0.00000 0.04033 0.04045 0.28746 D21 -0.07048 0.00278 0.00000 -0.05409 -0.05286 -0.12335 D22 -3.11401 -0.00039 0.00000 -0.06615 -0.06529 3.10389 D23 -2.42349 -0.00170 0.00000 -0.06135 -0.06050 -2.48399 D24 0.81617 -0.00487 0.00000 -0.07341 -0.07293 0.74325 Item Value Threshold Converged? Maximum Force 0.100851 0.000450 NO RMS Force 0.027600 0.000300 NO Maximum Displacement 0.161217 0.001800 NO RMS Displacement 0.045555 0.001200 NO Predicted change in Energy=-9.364166D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 1 13:13:47 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 0.316380 2.140355 -1.026838 2 6 0 0.150278 1.272648 -0.392428 3 6 0 -0.129784 -1.405542 0.007189 4 6 0 1.325035 0.827039 0.670318 5 6 0 -1.424666 0.706628 -0.369349 6 6 0 -1.363850 -0.846049 -0.035157 7 6 0 1.194481 -0.494412 -0.210989 8 1 0 2.279396 1.346861 0.572966 9 1 0 -2.161076 1.321935 0.142100 10 1 0 -2.279943 -1.418746 0.066290 11 1 0 2.061229 -0.991936 -0.647125 12 1 0 0.032521 -2.458782 0.223023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087649 0.000000 3 C 3.720437 2.722284 0.000000 4 C 2.371186 1.645616 2.746025 0.000000 5 C 2.349278 1.673726 2.505945 2.942153 0.000000 6 C 3.567241 2.628517 1.355634 3.244537 1.589398 7 C 2.894592 2.060529 1.622170 1.593731 2.885741 8 H 2.653759 2.338940 3.701347 1.091099 3.875297 9 H 2.859024 2.372869 3.403451 3.560465 1.087421 10 H 4.539055 3.655133 2.151012 4.290020 2.332058 11 H 3.605541 2.974046 2.323733 2.363537 3.887640 12 H 4.774388 3.783677 1.087309 3.559113 3.534701 6 7 8 9 10 6 C 0.000000 7 C 2.588363 0.000000 8 H 4.295568 2.276382 0.000000 9 H 2.316710 3.831913 4.461397 0.000000 10 H 1.085127 3.605954 5.356573 2.744305 0.000000 11 H 3.482378 1.090412 2.646921 4.879010 4.420057 12 H 2.148817 2.323202 4.433264 4.371755 2.540419 11 12 11 H 0.000000 12 H 2.650369 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): 5.7178535 4.1175205 2.6194131 Leave Link 202 at Wed Apr 1 13:13:48 2009, MaxMem= 157286400 cpu: 0.0 (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 189.1525337629 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 13:13:49 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 2.028D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Wed Apr 1 13:13:51 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 1 13:13:52 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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= -227.940262481097 Leave Link 401 at Wed Apr 1 13:13:53 2009, MaxMem= 157286400 cpu: 0.2 (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 13:13:56 2009, MaxMem= 157286400 cpu: 1.5 (Enter /apps/gaussian/g03_e01/g03/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. 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-06 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. State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000599 CU -0.000520 UV -0.001022 TOTAL -227.662350 ITN= 1 MaxIt= 64 E= -227.6602100266 DE=-2.28D+02 Acc= 1.00D-06 Lan= 0 ITN= 2 MaxIt= 64 E= -227.6630842209 DE=-2.87D-03 Acc= 1.00D-06 Lan= 0 ITN= 3 MaxIt= 64 E= -227.6637155924 DE=-6.31D-04 Acc= 1.00D-06 Lan= 0 ITN= 4 MaxIt= 64 E= -227.6638677946 DE=-1.52D-04 Acc= 1.00D-06 Lan= 0 ITN= 5 MaxIt= 64 E= -227.6639021515 DE=-3.44D-05 Acc= 1.00D-06 Lan= 0 ITN= 6 MaxIt= 64 E= -227.6639062327 DE=-4.08D-06 Acc= 1.00D-06 Lan= 0 ITN= 7 MaxIt= 64 E= -227.6639035218 DE= 2.71D-06 Acc= 1.00D-06 Lan= 0 ITN= 8 MaxIt= 64 E= -227.6639002835 DE= 3.24D-06 Acc= 1.00D-06 Lan= 0 ITN= 9 MaxIt= 64 E= -227.6638978571 DE= 2.43D-06 Acc= 1.00D-06 Lan= 0 ITN= 10 MaxIt= 64 E= -227.6638962722 DE= 1.58D-06 Acc= 1.00D-06 Lan= 0 ITN= 11 MaxIt= 64 E= -227.6638952979 DE= 9.74D-07 Acc= 1.00D-06 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.6985213139 ( 124) 0.7222107 ( 135) 0.3035211 ( 141) 0.2851155 ( 76)-0.2670406 ( 86)-0.1958498 ( 137)-0.1948318 ( 83)-0.1486162 ( 110)-0.1343414 ( 73) 0.1196142 ( 120) 0.1082309 ( 116)-0.1068893 ( 90)-0.0872987 ( 149)-0.0694585 ( 35) 0.0614239 ( 104)-0.0601341 ( 98)-0.0594921 ( 158)-0.0580614 ( 69) 0.0557566 ( 125)-0.0556204 ( 37) 0.0555060 ( 101)-0.0531065 ( 45) 0.0452039 ( 99) 0.0438888 ( 47)-0.0424315 ( 155) 0.0421346 ( 113)-0.0404609 ( 40)-0.0389636 ( 74)-0.0389215 ( 57)-0.0325318 ( 129)-0.0320151 ( 88)-0.0317287 ( 147) 0.0315742 ( 102)-0.0307686 ( 165) 0.0307397 ( 161) 0.0299072 ( 75) 0.0291419 ( 34)-0.0287159 ( 78) 0.0286600 ( 136)-0.0284853 ( 93)-0.0283558 ( 67) 0.0282448 ( 36) 0.0271464 ( 111) 0.0271119 ( 107)-0.0256159 ( 122)-0.0252195 ( 56) 0.0251346 ( 79)-0.0243218 ( 46)-0.0231885 ( 142)-0.0222339 ( 62)-0.0215996 ( ( 2) EIGENVALUE -227.6638947175 ( 135) 0.5202588 ( 149)-0.4258662 ( 113)-0.3141764 ( 158)-0.2945634 ( 124)-0.2548857 ( 107) 0.2358750 ( 40)-0.2127081 ( 93) 0.2042204 ( 56) 0.1695350 ( 140)-0.1244812 ( 126)-0.1133854 ( 69) 0.1069839 ( 98)-0.1034529 ( 117) 0.0896876 ( 86) 0.0801753 ( 116) 0.0758780 ( 95)-0.0743884 ( 71) 0.0681695 ( 133) 0.0620456 ( 141)-0.0584951 ( 43) 0.0527209 ( 83) 0.0523799 ( 63)-0.0504132 ( 75) 0.0480324 ( 129) 0.0452703 ( 14) 0.0446196 ( 51)-0.0413109 ( 88) 0.0406502 ( 22)-0.0371675 ( 74)-0.0349076 ( 136)-0.0312175 ( 167)-0.0307122 ( 110) 0.0300138 ( 120) 0.0288128 ( 109)-0.0287113 ( 78)-0.0277024 ( 150) 0.0276883 ( 84) 0.0241007 ( 31)-0.0235182 ( 81) 0.0224727 ( 59) 0.0218927 ( 142) 0.0213598 ( 73)-0.0213336 ( 102)-0.0199951 ( 21) 0.0197473 ( 35) 0.0187967 ( 122) 0.0187714 ( 161) 0.0185403 ( 61) 0.0183512 ( 114) 0.0181024 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.945539D+00 2 0.334294D+00 0.101111D+01 3 -0.222116D+00 0.346096D+00 0.333368D+00 4 0.371578D+00 0.301906D-01 0.768292D-01 0.170888D+01 5 0.277557D-01 -0.366073D-01 -0.602745D-02 0.512093D-01 0.127770D+00 6 -0.104674D-01 0.161992D-01 0.516262D-01 0.962271D-02 0.100689D-02 6 6 0.187334D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 0.510891D+00 2 -0.334241D+00 0.125264D+01 3 0.222124D+00 -0.346113D+00 0.674850D+00 4 -0.371571D+00 -0.301939D-01 -0.768171D-01 0.156027D+01 5 -0.277571D-01 0.365903D-01 0.603142D-02 -0.512186D-01 0.131048D+00 6 0.104831D-01 -0.162158D-01 -0.516246D-01 -0.962126D-02 -0.102090D-02 6 6 0.187030D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 -0.207204D+00 2 0.367598D+00 0.170121D+00 3 -0.317033D+00 -0.299578D+00 0.419689D-01 4 -0.158141D+00 0.580784D-01 0.308204D+00 -0.402070D-02 5 -0.196362D-02 -0.408747D-01 0.821216D-02 0.183276D-01 -0.302972D-02 6 0.279131D-01 0.304351D-01 0.205352D-01 0.816595D-02 0.791484D-02 6 6 0.216439D-02 Density Matrix for State 1 1 2 3 4 5 1 0.945539D+00 2 0.334294D+00 0.101111D+01 3 -0.222116D+00 0.346096D+00 0.333368D+00 4 0.371578D+00 0.301906D-01 0.768292D-01 0.170888D+01 5 0.277557D-01 -0.366073D-01 -0.602745D-02 0.512093D-01 0.127770D+00 6 -0.104674D-01 0.161992D-01 0.516262D-01 0.962271D-02 0.100689D-02 6 6 0.187334D+01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.728215D+00 2 0.269501D-04 0.113187D+01 3 0.407762D-05 -0.860080D-05 0.504109D+00 4 0.374052D-05 -0.162690D-05 0.603012D-05 0.163457D+01 5 -0.691593D-06 -0.847838D-05 0.198319D-05 -0.467399D-05 0.129409D+00 6 0.785779D-05 -0.832318D-05 0.797674D-06 0.723405D-06 -0.700527D-05 6 6 0.187182D+01 MCSCF converged. Leave Link 510 at Wed Apr 1 13:13:59 2009, MaxMem= 157286400 cpu: 1.3 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 36 NBasis= 36 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 36 NOA= 21 NOB= 21 NVA= 15 NVB= 15 Leave Link 801 at Wed Apr 1 13:14:00 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Not using compressed storage, NAtomX= 12. Will process 12 centers per pass. Leave Link 1101 at Wed Apr 1 13:14:01 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1003.exe) Gradient Difference/Derivative Coupling Calculation CP-MCSCF equations will not be solved NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 6 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 12. State 2 State 1 Energy difference= -0.0346266 Derivative Coupling 0.0001013365 0.0002705243 -0.0031076900 0.0473462434 -0.0218994866 0.0095303093 0.0102193047 -0.0012691459 0.0021518940 -0.0100588075 0.0330062906 0.0159160825 -0.0134959698 -0.0103938287 0.0005510524 -0.0067604415 0.0087252584 -0.0025913003 -0.0245047886 -0.0123602441 -0.0236219673 -0.0011866464 0.0007183414 -0.0001003056 0.0004342065 -0.0007061970 0.0035779978 0.0001711820 0.0000596255 -0.0001112611 -0.0019826688 0.0042682795 -0.0016136898 -0.0002829505 -0.0004194175 -0.0005811219 Unscaled Gradient Difference 0.0071010247 -0.0105331024 -0.0082371952 0.0336112319 -0.0928891617 -0.0288545727 -0.0281973501 -0.0042708030 0.0071997870 0.0286321837 -0.0036380181 0.0671236718 -0.0051198552 0.0158492493 -0.0016243129 0.0119987147 -0.0241384363 -0.0015507244 -0.0443699701 0.1150372050 -0.0288906221 -0.0017589457 -0.0023384483 -0.0006568765 0.0004114183 -0.0002360571 0.0030832264 0.0000382032 -0.0000608261 0.0000514123 -0.0021174949 0.0066035077 -0.0116599612 -0.0002291604 0.0006148911 0.0040161675 Gradient of iOther State -0.0044927238 -0.0004028976 -0.0006647629 0.0252822777 0.0558343598 -0.0438794262 -0.0542196334 -0.0333650347 0.0049022277 0.0722400175 0.0552823860 0.1023321827 -0.1116889144 0.0441666687 -0.0304004675 0.0008186765 -0.0639503100 0.0175875010 0.0653076454 -0.0451932788 -0.0528420582 0.0021291099 -0.0035312117 -0.0042692495 0.0046085324 -0.0028893066 0.0066722273 -0.0013333606 -0.0014619985 -0.0028359433 0.0003746797 -0.0026065913 0.0002974378 0.0009736932 -0.0018827853 0.0031003312 Gradient of iVec State. 0.0026083008 -0.0109360000 -0.0089019582 0.0588935096 -0.0370548020 -0.0727339989 -0.0824169836 -0.0376358377 0.0121020146 0.1008722012 0.0516443679 0.1694558545 -0.1168087696 0.0600159179 -0.0320247804 0.0128173912 -0.0880887463 0.0160367766 0.0209376752 0.0698439261 -0.0817326803 0.0003701642 -0.0058696600 -0.0049261260 0.0050199508 -0.0031253637 0.0097554537 -0.0012951575 -0.0015228246 -0.0027845310 -0.0017428152 0.0039969164 -0.0113625234 0.0007445328 -0.0012678942 0.0071164987 The angle between DerCp and UGrDif has cos= 0.261 and it is: 1.307 rad or : 74.86 degrees. The length**2 of DerCp is:0.0061 and GrDif is:0.0343 But the length of DerCp is:0.0784 and GrDif is:0.1852 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.0784) and UGrDif(L=0.1852) is 74.86 degs Angle of Force (L=0.3148) and UGrDif(L=0.1852) is 49.40 degs Angle of Force (L=0.3148) and DerCp (L=0.0784) is 75.42 degs Angle of UGrDif(L=0.1852) and DerCp (L=0.0784) is 74.86 degs Angle of UGrDif(L=0.1852) and Force (L=0.2375) is 90.00 degs Angle of Dercpl(L=0.0784) and Force (L=0.2375) is 90.00 degs Projected Gradient of iVec State. -0.0050071636 0.0002118960 0.0009855876 0.0063334612 0.0698131724 -0.0452922060 -0.0559194947 -0.0326299141 0.0036585990 0.0738540109 0.0438976179 0.0921987148 -0.1065883324 0.0467605024 -0.0304851282 0.0023918500 -0.0653973736 0.0186051125 0.0769334168 -0.0485935624 -0.0425709343 0.0026658180 -0.0036266729 -0.0041896210 0.0044277995 -0.0026245580 0.0052036275 -0.0013962536 -0.0014789073 -0.0028002056 0.0012160453 -0.0045557459 0.0016521194 0.0010888426 -0.0017764545 0.0030343344 Projected Ivec Gradient: RMS= 0.03959 MAX= 0.10659 SCoeff= 0.3739917510666386 Scaled Projected Gradient of iVec State. -0.0023514390 -0.0037273974 -0.0020950555 0.0189037847 0.0350733922 -0.0560835782 -0.0664650710 -0.0342271592 0.0063512600 0.0845622114 0.0425370291 0.1173024143 -0.1085031160 0.0526879909 -0.0310926079 0.0068792703 -0.0744249496 0.0180251544 0.0603394140 -0.0055705967 -0.0533757886 0.0020079869 -0.0045012333 -0.0044352875 0.0045816665 -0.0027128414 0.0063567287 -0.0013819659 -0.0015016557 -0.0027809778 0.0004241196 -0.0020860885 -0.0027086099 0.0010031384 -0.0015464903 0.0045363479 Leave Link 1003 at Wed Apr 1 13:14:04 2009, MaxMem= 157286400 cpu: 1.7 (Enter /apps/gaussian/g03_e01/g03/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.002351439 0.003727397 0.002095055 2 6 -0.018903785 -0.035073392 0.056083578 3 6 0.066465071 0.034227159 -0.006351260 4 6 -0.084562211 -0.042537029 -0.117302414 5 6 0.108503116 -0.052687991 0.031092608 6 6 -0.006879270 0.074424950 -0.018025154 7 6 -0.060339414 0.005570597 0.053375789 8 1 -0.002007987 0.004501233 0.004435287 9 1 -0.004581667 0.002712841 -0.006356729 10 1 0.001381966 0.001501656 0.002780978 11 1 -0.000424120 0.002086088 0.002708610 12 1 -0.001003138 0.001546490 -0.004536348 ------------------------------------------------------------------- Cartesian Forces: Max 0.117302414 RMS 0.041235928 Leave Link 716 at Wed Apr 1 13:14:05 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.097092938 RMS 0.026217418 Search for a local minimum. Step number 16 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 Eigenvalues --- 0.01325 0.01753 0.02108 0.02200 0.02319 Eigenvalues --- 0.02761 0.04265 0.05342 0.06024 0.11329 Eigenvalues --- 0.11979 0.14813 0.15680 0.15968 0.16202 Eigenvalues --- 0.18139 0.21750 0.30083 0.34388 0.34416 Eigenvalues --- 0.34982 0.36546 0.36556 0.36582 0.40093 Eigenvalues --- 0.44252 0.57926 1.67303 2.50943 15.96254 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 Angle between quadratic step and forces= 79.54 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.216 Iteration 1 RMS(Cart)= 0.04086034 RMS(Int)= 0.00178021 Iteration 2 RMS(Cart)= 0.00214278 RMS(Int)= 0.00072087 Iteration 3 RMS(Cart)= 0.00000254 RMS(Int)= 0.00072087 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05536 0.00213 0.00000 0.00473 0.00473 2.06008 R2 3.10976 -0.09709 0.00000 -0.02368 -0.02394 3.08583 R3 3.16288 -0.09279 0.00000 -0.03428 -0.03449 3.12839 R4 2.56178 -0.00484 0.00000 -0.02026 -0.02011 2.54166 R5 3.06546 -0.08314 0.00000 -0.00199 -0.00184 3.06362 R6 2.05472 -0.00253 0.00000 -0.00052 -0.00052 2.05420 R7 3.01172 -0.06828 0.00000 -0.03673 -0.03652 2.97519 R8 2.06188 0.00004 0.00000 0.00256 0.00256 2.06444 R9 3.00353 -0.07398 0.00000 -0.02595 -0.02597 2.97756 R10 2.05493 0.00165 0.00000 0.00056 0.00056 2.05549 R11 2.05059 -0.00169 0.00000 -0.00065 -0.00065 2.04995 R12 2.06058 -0.00237 0.00000 -0.00064 -0.00064 2.05994 A1 2.07567 0.00276 0.00000 -0.01254 -0.01434 2.06133 A2 2.00594 0.00739 0.00000 -0.00871 -0.01049 1.99545 A3 2.17884 -0.01023 0.00000 0.04533 0.04239 2.22123 A4 2.10265 -0.01528 0.00000 -0.01066 -0.01141 2.09125 A5 2.14346 0.00696 0.00000 0.01101 0.01137 2.15483 A6 2.03635 0.00827 0.00000 -0.00018 0.00018 2.03652 A7 1.37854 0.01926 0.00000 0.00872 0.00709 1.38563 A8 2.02392 -0.00874 0.00000 -0.01754 -0.01713 2.00680 A9 2.00131 0.00046 0.00000 0.00255 0.00319 2.00450 A10 1.87262 0.01573 0.00000 0.01660 0.01508 1.88770 A11 2.04022 -0.00385 0.00000 -0.00103 -0.00021 2.04001 A12 2.07121 -0.00638 0.00000 0.00266 0.00283 2.07404 A13 2.03150 -0.00355 0.00000 -0.00548 -0.00635 2.02515 A14 2.15050 0.00178 0.00000 0.00384 0.00431 2.15482 A15 2.09778 0.00216 0.00000 0.00207 0.00247 2.10025 A16 2.04678 -0.00155 0.00000 0.00333 0.00250 2.04928 A17 2.03356 0.00019 0.00000 -0.00861 -0.00822 2.02534 A18 2.13458 0.00181 0.00000 0.00098 0.00140 2.13598 D1 -2.11374 -0.00291 0.00000 0.03718 0.03722 -2.07652 D2 -0.15519 0.00630 0.00000 0.04411 0.04402 -0.11117 D3 1.26739 -0.00363 0.00000 -0.08606 -0.08643 1.18096 D4 -3.05725 0.00559 0.00000 -0.07913 -0.07963 -3.13687 D5 2.66881 0.00337 0.00000 0.00025 0.00023 2.66904 D6 -1.23780 0.00674 0.00000 0.02075 0.02057 -1.21724 D7 -0.70383 0.00361 0.00000 0.11828 0.11910 -0.58473 D8 1.67275 0.00699 0.00000 0.13878 0.13944 1.81219 D9 0.04572 -0.00500 0.00000 -0.02066 -0.02046 0.02526 D10 3.09883 0.00011 0.00000 -0.01504 -0.01451 3.08431 D11 -3.13832 -0.00626 0.00000 -0.01584 -0.01602 3.12884 D12 -0.08522 -0.00115 0.00000 -0.01022 -0.01008 -0.09529 D13 0.88905 -0.00948 0.00000 0.06453 0.06401 0.95306 D14 -2.63144 -0.00788 0.00000 0.05337 0.05310 -2.57835 D15 -2.21262 -0.00831 0.00000 0.05971 0.05957 -2.15304 D16 0.55007 -0.00671 0.00000 0.04855 0.04866 0.59874 D17 -1.27267 -0.00501 0.00000 -0.00258 -0.00252 -1.27519 D18 2.27129 -0.00628 0.00000 0.01144 0.01133 2.28262 D19 3.02669 -0.00340 0.00000 0.01312 0.01340 3.04009 D20 0.28746 -0.00466 0.00000 0.02715 0.02725 0.31471 D21 -0.12335 0.00418 0.00000 -0.05165 -0.05087 -0.17422 D22 3.10389 -0.00075 0.00000 -0.05721 -0.05674 3.04715 D23 -2.48399 -0.00082 0.00000 -0.07085 -0.07028 -2.55427 D24 0.74325 -0.00576 0.00000 -0.07641 -0.07614 0.66710 Item Value Threshold Converged? Maximum Force 0.097093 0.000450 NO RMS Force 0.026217 0.000300 NO Maximum Displacement 0.156417 0.001800 NO RMS Displacement 0.041049 0.001200 NO Predicted change in Energy=-9.359492D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 1 13:14:06 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 0.317741 2.146179 -0.965382 2 6 0 0.142694 1.280529 -0.326292 3 6 0 -0.132523 -1.399783 0.024212 4 6 0 1.345724 0.803771 0.669672 5 6 0 -1.403025 0.690714 -0.385119 6 6 0 -1.356269 -0.844876 -0.035159 7 6 0 1.181348 -0.482734 -0.222873 8 1 0 2.290997 1.335567 0.538871 9 1 0 -2.181703 1.306554 0.059327 10 1 0 -2.275549 -1.411240 0.069312 11 1 0 2.030147 -0.979423 -0.693083 12 1 0 0.040419 -2.445260 0.266514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090150 0.000000 3 C 3.708892 2.717107 0.000000 4 C 2.352066 1.632950 2.730839 0.000000 5 C 2.327256 1.655473 2.480304 2.946352 0.000000 6 C 3.551624 2.617059 1.344991 3.242775 1.575658 7 C 2.865017 2.049047 1.621199 1.574405 2.842936 8 H 2.610289 2.316623 3.690591 1.092454 3.862045 9 H 2.828819 2.356310 3.394795 3.614976 1.087718 10 H 4.522275 3.640058 2.143531 4.287228 2.320779 11 H 3.574334 2.967220 2.316971 2.346341 3.830257 12 H 4.761910 3.774041 1.087033 3.524565 3.513188 6 7 8 9 10 6 C 0.000000 7 C 2.570191 0.000000 8 H 4.287936 2.262254 0.000000 9 H 2.306279 3.819855 4.498427 0.000000 10 H 1.084785 3.591327 5.349652 2.719432 0.000000 11 H 3.452358 1.090072 2.635324 4.850926 4.393942 12 H 2.145454 2.322225 4.408393 4.365417 2.543972 11 12 11 H 0.000000 12 H 2.651136 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): 5.8323917 4.1456489 2.6413267 Leave Link 202 at Wed Apr 1 13:14:08 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 190.2514598799 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 13:14:10 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.977D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Wed Apr 1 13:14:11 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 1 13:14:12 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. 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= -227.957435262512 Leave Link 401 at Wed Apr 1 13:14:13 2009, MaxMem= 157286400 cpu: 0.2 (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 13:14:16 2009, MaxMem= 157286400 cpu: 1.5 (Enter /apps/gaussian/g03_e01/g03/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. 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-06 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. State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000478 CU -0.000426 UV -0.000939 TOTAL -227.672632 ITN= 1 MaxIt= 64 E= -227.6707881219 DE=-2.28D+02 Acc= 1.00D-06 Lan= 0 ITN= 2 MaxIt= 64 E= -227.6733326934 DE=-2.54D-03 Acc= 1.00D-06 Lan= 0 ITN= 3 MaxIt= 64 E= -227.6738687137 DE=-5.36D-04 Acc= 1.00D-06 Lan= 0 ITN= 4 MaxIt= 64 E= -227.6739925015 DE=-1.24D-04 Acc= 1.00D-06 Lan= 0 ITN= 5 MaxIt= 64 E= -227.6740188264 DE=-2.63D-05 Acc= 1.00D-06 Lan= 0 ITN= 6 MaxIt= 64 E= -227.6740206778 DE=-1.85D-06 Acc= 1.00D-06 Lan= 0 ITN= 7 MaxIt= 64 E= -227.6740176136 DE= 3.06D-06 Acc= 1.00D-06 Lan= 0 ITN= 8 MaxIt= 64 E= -227.6740146349 DE= 2.98D-06 Acc= 1.00D-06 Lan= 0 ITN= 9 MaxIt= 64 E= -227.6740126262 DE= 2.01D-06 Acc= 1.00D-06 Lan= 0 ITN= 10 MaxIt= 64 E= -227.6740114692 DE= 1.16D-06 Acc= 1.00D-06 Lan= 0 ITN= 11 MaxIt= 64 E= -227.6740108728 DE= 5.96D-07 Acc= 1.00D-06 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.7092359692 ( 124) 0.6625415 ( 135) 0.4089398 ( 141) 0.2842066 ( 76)-0.2618566 ( 137)-0.1903581 ( 86)-0.1709477 ( 110)-0.1435327 ( 83)-0.1335910 ( 73) 0.1210309 ( 149)-0.1161395 ( 120) 0.1120182 ( 116)-0.1024621 ( 158)-0.0956310 ( 90)-0.0830033 ( 98)-0.0787365 ( 69) 0.0696499 ( 40)-0.0673082 ( 35) 0.0616382 ( 104)-0.0595470 ( 101)-0.0581753 ( 37) 0.0529603 ( 125)-0.0493879 ( 113)-0.0434605 ( 99) 0.0420399 ( 56) 0.0419360 ( 155) 0.0391260 ( 74)-0.0387355 ( 45) 0.0385858 ( 47)-0.0371284 ( 136)-0.0349531 ( 161) 0.0345328 ( 102)-0.0337715 ( 93)-0.0317516 ( 57)-0.0317322 ( 165) 0.0313495 ( 129)-0.0313103 ( 140)-0.0297382 ( 36) 0.0295736 ( 67) 0.0295723 ( 75) 0.0295254 ( 147) 0.0285021 ( 107)-0.0284936 ( 34)-0.0280868 ( 111) 0.0270149 ( 78) 0.0262362 ( 88)-0.0245892 ( 117) 0.0242698 ( 79)-0.0242576 ( 122)-0.0238213 ( 62)-0.0227655 ( ( 2) EIGENVALUE -227.6740106073 ( 135) 0.5020707 ( 149)-0.3816753 ( 124)-0.3645866 ( 113)-0.2884052 ( 158)-0.2800646 ( 107) 0.2369015 ( 93) 0.2128358 ( 40)-0.2113588 ( 56) 0.1474176 ( 141)-0.1208774 ( 140)-0.1147565 ( 126)-0.1116752 ( 86) 0.1070828 ( 98)-0.0973058 ( 69) 0.0944428 ( 116) 0.0899378 ( 117) 0.0788685 ( 83) 0.0731758 ( 95)-0.0720190 ( 71) 0.0614064 ( 133) 0.0581967 ( 129) 0.0508312 ( 63)-0.0496298 ( 73)-0.0485896 ( 110) 0.0478023 ( 43) 0.0475197 ( 75) 0.0447839 ( 14) 0.0430815 ( 88) 0.0422020 ( 51)-0.0421048 ( 120) 0.0362582 ( 22)-0.0318573 ( 74)-0.0306888 ( 78)-0.0303687 ( 167)-0.0290827 ( 136)-0.0288583 ( 109)-0.0270553 ( 150) 0.0247523 ( 142) 0.0246177 ( 59) 0.0245008 ( 84) 0.0231228 ( 45)-0.0215340 ( 104) 0.0213313 ( 31)-0.0202928 ( 61) 0.0199023 ( 102)-0.0191149 ( 53)-0.0190877 ( 81) 0.0181331 ( 161) 0.0177189 ( 21) 0.0174871 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.856012D+00 2 0.466028D+00 0.108569D+01 3 -0.303422D+00 0.252551D+00 0.337223D+00 4 0.344183D+00 0.403828D-01 0.119800D+00 0.171970D+01 5 0.267649D-01 -0.417937D-01 -0.441389D-02 0.500364D-01 0.123152D+00 6 -0.470575D-02 0.188176D-01 0.484980D-01 0.953660D-02 0.265466D-02 6 6 0.187823D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 0.569263D+00 2 -0.466003D+00 0.123624D+01 3 0.303431D+00 -0.252573D+00 0.611402D+00 4 -0.344152D+00 -0.403754D-01 -0.119777D+00 0.158147D+01 5 -0.267698D-01 0.417805D-01 0.442228D-02 -0.500483D-01 0.125847D+00 6 0.471474D-02 -0.188294D-01 -0.485011D-01 -0.953602D-02 -0.266399D-02 6 6 0.187578D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 -0.277351D+00 2 0.264540D+00 0.232319D+00 3 -0.213440D+00 -0.411116D+00 0.582573D-01 4 -0.212368D+00 0.676919D-01 0.308309D+00 -0.126334D-01 5 -0.377123D-02 -0.309359D-01 0.746313D-02 0.699773D-02 -0.321242D-02 6 0.239459D-01 0.234611D-01 0.120466D-01 0.507290D-02 0.876557D-02 6 6 0.262040D-02 Density Matrix for State 1 1 2 3 4 5 1 0.856012D+00 2 0.466028D+00 0.108569D+01 3 -0.303422D+00 0.252551D+00 0.337223D+00 4 0.344183D+00 0.403828D-01 0.119800D+00 0.171970D+01 5 0.267649D-01 -0.417937D-01 -0.441389D-02 0.500364D-01 0.123152D+00 6 -0.470575D-02 0.188176D-01 0.484980D-01 0.953660D-02 0.265466D-02 6 6 0.187823D+01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.712637D+00 2 0.121393D-04 0.116096D+01 3 0.440455D-05 -0.106056D-04 0.474312D+00 4 0.157371D-04 0.370539D-05 0.118480D-04 0.165058D+01 5 -0.244457D-05 -0.657863D-05 0.419498D-05 -0.594759D-05 0.124499D+00 6 0.449437D-05 -0.589799D-05 -0.152314D-05 0.292113D-06 -0.466420D-05 6 6 0.187700D+01 MCSCF converged. Leave Link 510 at Wed Apr 1 13:14:19 2009, MaxMem= 157286400 cpu: 1.3 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 36 NBasis= 36 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 36 NOA= 21 NOB= 21 NVA= 15 NVB= 15 Leave Link 801 at Wed Apr 1 13:14:20 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Not using compressed storage, NAtomX= 12. Will process 12 centers per pass. Leave Link 1101 at Wed Apr 1 13:14:22 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1003.exe) Gradient Difference/Derivative Coupling Calculation CP-MCSCF equations will not be solved NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 6 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 12. State 2 State 1 Energy difference= -0.0352254 Derivative Coupling 0.0008386387 -0.0007235751 -0.0039175515 0.0556194592 -0.0300546727 0.0039356208 0.0077504652 -0.0018592676 0.0029645060 -0.0069091220 0.0333103732 0.0250279788 -0.0185172843 -0.0104464785 0.0004977239 -0.0058014654 0.0066626714 -0.0034453227 -0.0290908759 -0.0013881504 -0.0267006609 -0.0015433588 0.0005677245 -0.0002060216 0.0001950009 -0.0007596813 0.0044767605 0.0001671805 0.0000470830 -0.0001487625 -0.0023840729 0.0050747775 -0.0023724902 -0.0003245650 -0.0004308040 -0.0001117807 Unscaled Gradient Difference 0.0067458544 -0.0105486045 -0.0076663729 0.0089976322 -0.0803198758 -0.0371988759 -0.0300403774 -0.0036065118 0.0060862658 0.0356826655 -0.0208588630 0.0614457385 0.0013785456 0.0198234699 -0.0013280713 0.0135044018 -0.0270713566 -0.0002121713 -0.0332749493 0.1190301754 -0.0146930075 -0.0009386799 -0.0028175342 -0.0010546539 -0.0000784711 0.0001700635 0.0013097353 -0.0000478118 -0.0000361164 0.0002325838 -0.0018839170 0.0053435652 -0.0112749165 -0.0000448930 0.0008915883 0.0043537460 Gradient of iOther State -0.0038727051 0.0012119953 -0.0030723417 0.0350648403 0.0471391510 -0.0262046528 -0.0637864693 -0.0288017925 0.0062411977 0.0702026331 0.0549225761 0.0975920337 -0.1084821324 0.0353291203 -0.0379799011 0.0108719281 -0.0618657313 0.0169828367 0.0540478393 -0.0378902805 -0.0577861406 0.0025188289 -0.0019610932 -0.0052628600 0.0037614872 -0.0027444876 0.0087223539 -0.0011075687 -0.0015928946 -0.0031163282 -0.0004620793 -0.0020852479 0.0002918539 0.0012433979 -0.0016613151 0.0035919485 Gradient of iVec State. 0.0028731493 -0.0093366091 -0.0107387146 0.0440624725 -0.0331807248 -0.0634035288 -0.0938268468 -0.0324083043 0.0123274635 0.1058852986 0.0340637132 0.1590377722 -0.1071035868 0.0551525902 -0.0393079724 0.0243763299 -0.0889370879 0.0167706654 0.0207728900 0.0811398949 -0.0724791480 0.0015801490 -0.0047786275 -0.0063175139 0.0036830161 -0.0025744242 0.0100320892 -0.0011553805 -0.0016290110 -0.0028837445 -0.0023459963 0.0032583173 -0.0109830626 0.0011985050 -0.0007697268 0.0079456945 The angle between DerCp and UGrDif has cos= 0.249 and it is: 1.319 rad or : 75.59 degrees. The length**2 of DerCp is:0.0080 and GrDif is:0.0316 But the length of DerCp is:0.0897 and GrDif is:0.1777 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.0897) and UGrDif(L=0.1777) is 75.59 degs Angle of Force (L=0.3041) and UGrDif(L=0.1777) is 48.99 degs Angle of Force (L=0.3041) and DerCp (L=0.0897) is 70.94 degs Angle of UGrDif(L=0.1777) and DerCp (L=0.0897) is 75.59 degs Angle of UGrDif(L=0.1777) and Force (L=0.2237) is 90.00 degs Angle of Dercpl(L=0.0897) and Force (L=0.2237) is 90.00 degs Projected Gradient of iVec State. -0.0046969498 0.0021541860 -0.0003871793 0.0018209041 0.0687899597 -0.0267082625 -0.0668898491 -0.0275289769 0.0041953478 0.0725340956 0.0362953640 0.0798281932 -0.0976280180 0.0405218250 -0.0382085657 0.0136337724 -0.0644726040 0.0190252512 0.0728314881 -0.0428876145 -0.0413201904 0.0034749660 -0.0021582658 -0.0050898161 0.0036503102 -0.0023047382 0.0060179693 -0.0012038353 -0.0016188993 -0.0030399528 0.0010360963 -0.0053394436 0.0022420619 0.0014370196 -0.0014507923 0.0034451435 Projected Ivec Gradient: RMS= 0.03728 MAX= 0.09763 SCoeff= 0.3965556648423801 Scaled Projected Gradient of iVec State. -0.0020218430 -0.0020289229 -0.0034273229 0.0053889661 0.0369386579 -0.0414596875 -0.0788025310 -0.0289591596 0.0066088909 0.0866842587 0.0280236637 0.1041948489 -0.0970813479 0.0483829343 -0.0387352199 0.0189890194 -0.0752079039 0.0189411135 0.0596361185 0.0043144759 -0.0471467857 0.0031027272 -0.0032755750 -0.0055080451 0.0036191920 -0.0022372985 0.0065373523 -0.0012227954 -0.0016332215 -0.0029477204 0.0002890183 -0.0032204225 -0.0022290701 0.0014192170 -0.0010972279 0.0051716461 Leave Link 1003 at Wed Apr 1 13:14:25 2009, MaxMem= 157286400 cpu: 1.7 (Enter /apps/gaussian/g03_e01/g03/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.002021843 0.002028923 0.003427323 2 6 -0.005388966 -0.036938658 0.041459687 3 6 0.078802531 0.028959160 -0.006608891 4 6 -0.086684259 -0.028023664 -0.104194849 5 6 0.097081348 -0.048382934 0.038735220 6 6 -0.018989019 0.075207904 -0.018941113 7 6 -0.059636118 -0.004314476 0.047146786 8 1 -0.003102727 0.003275575 0.005508045 9 1 -0.003619192 0.002237299 -0.006537352 10 1 0.001222795 0.001633222 0.002947720 11 1 -0.000289018 0.003220423 0.002229070 12 1 -0.001419217 0.001097228 -0.005171646 ------------------------------------------------------------------- Cartesian Forces: Max 0.104194849 RMS 0.039083220 Leave Link 716 at Wed Apr 1 13:14:26 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.094975634 RMS 0.024725831 Search for a local minimum. Step number 17 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 Eigenvalues --- 0.01259 0.01752 0.02113 0.02188 0.02344 Eigenvalues --- 0.02715 0.04134 0.05514 0.06024 0.11702 Eigenvalues --- 0.12790 0.14827 0.15927 0.15986 0.16276 Eigenvalues --- 0.17672 0.21673 0.30877 0.34390 0.34445 Eigenvalues --- 0.35070 0.36546 0.36563 0.36593 0.39861 Eigenvalues --- 0.43006 0.58880 1.59713 2.60485 15.44204 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 Angle between quadratic step and forces= 79.56 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.228 Iteration 1 RMS(Cart)= 0.04063645 RMS(Int)= 0.00169939 Iteration 2 RMS(Cart)= 0.00210806 RMS(Int)= 0.00066013 Iteration 3 RMS(Cart)= 0.00000218 RMS(Int)= 0.00066012 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06008 -0.00003 0.00000 0.00115 0.00115 2.06124 R2 3.08583 -0.09498 0.00000 -0.02373 -0.02391 3.06192 R3 3.12839 -0.08293 0.00000 -0.03656 -0.03674 3.09165 R4 2.54166 0.00800 0.00000 -0.00327 -0.00322 2.53845 R5 3.06362 -0.08245 0.00000 -0.01108 -0.01095 3.05267 R6 2.05420 -0.00240 0.00000 -0.00083 -0.00083 2.05337 R7 2.97519 -0.05718 0.00000 -0.03856 -0.03828 2.93691 R8 2.06444 -0.00170 0.00000 -0.00041 -0.00041 2.06403 R9 2.97756 -0.07043 0.00000 -0.03275 -0.03284 2.94472 R10 2.05549 0.00115 0.00000 0.00035 0.00035 2.05584 R11 2.04995 -0.00160 0.00000 -0.00092 -0.00092 2.04902 R12 2.05994 -0.00266 0.00000 -0.00174 -0.00174 2.05819 A1 2.06133 0.00220 0.00000 -0.01451 -0.01618 2.04516 A2 1.99545 0.00773 0.00000 -0.01609 -0.01775 1.97770 A3 2.22123 -0.01015 0.00000 0.04163 0.03909 2.26032 A4 2.09125 -0.01562 0.00000 -0.01088 -0.01158 2.07967 A5 2.15483 0.00680 0.00000 0.01013 0.01045 2.16528 A6 2.03652 0.00878 0.00000 0.00105 0.00138 2.03790 A7 1.38563 0.01713 0.00000 -0.00055 -0.00195 1.38368 A8 2.00680 -0.00937 0.00000 -0.01917 -0.01887 1.98793 A9 2.00450 0.00028 0.00000 0.00173 0.00213 2.00663 A10 1.88770 0.01602 0.00000 0.00955 0.00820 1.89590 A11 2.04001 -0.00485 0.00000 -0.00067 0.00016 2.04016 A12 2.07404 -0.00551 0.00000 0.00829 0.00842 2.08246 A13 2.02515 -0.00553 0.00000 -0.01132 -0.01219 2.01296 A14 2.15482 0.00281 0.00000 0.00796 0.00844 2.16326 A15 2.10025 0.00303 0.00000 0.00356 0.00396 2.10421 A16 2.04928 -0.00180 0.00000 -0.00316 -0.00393 2.04535 A17 2.02534 0.00056 0.00000 -0.00315 -0.00285 2.02250 A18 2.13598 0.00144 0.00000 0.00141 0.00181 2.13779 D1 -2.07652 -0.00229 0.00000 0.04731 0.04740 -2.02913 D2 -0.11117 0.00541 0.00000 0.04916 0.04920 -0.06197 D3 1.18096 -0.00046 0.00000 -0.07436 -0.07473 1.10622 D4 -3.13687 0.00724 0.00000 -0.07252 -0.07293 3.07338 D5 2.66904 0.00253 0.00000 0.00010 0.00023 2.66927 D6 -1.21724 0.00679 0.00000 0.02261 0.02262 -1.19461 D7 -0.58473 0.00049 0.00000 0.11779 0.11845 -0.46628 D8 1.81219 0.00475 0.00000 0.14030 0.14084 1.95303 D9 0.02526 -0.00452 0.00000 -0.01009 -0.00981 0.01544 D10 3.08431 -0.00014 0.00000 -0.00734 -0.00670 3.07761 D11 3.12884 -0.00563 0.00000 -0.00030 -0.00048 3.12836 D12 -0.09529 -0.00126 0.00000 0.00245 0.00264 -0.09266 D13 0.95306 -0.00930 0.00000 0.06373 0.06317 1.01623 D14 -2.57835 -0.00842 0.00000 0.05157 0.05120 -2.52715 D15 -2.15304 -0.00826 0.00000 0.05437 0.05428 -2.09876 D16 0.59874 -0.00738 0.00000 0.04221 0.04231 0.64105 D17 -1.27519 -0.00767 0.00000 -0.00833 -0.00843 -1.28362 D18 2.28262 -0.00832 0.00000 0.00583 0.00562 2.28824 D19 3.04009 -0.00460 0.00000 0.01304 0.01324 3.05333 D20 0.31471 -0.00526 0.00000 0.02720 0.02728 0.34200 D21 -0.17422 0.00314 0.00000 -0.05945 -0.05850 -0.23271 D22 3.04715 -0.00109 0.00000 -0.06236 -0.06176 2.98539 D23 -2.55427 -0.00182 0.00000 -0.07806 -0.07743 -2.63170 D24 0.66710 -0.00605 0.00000 -0.08097 -0.08070 0.58641 Item Value Threshold Converged? Maximum Force 0.094976 0.000450 NO RMS Force 0.024726 0.000300 NO Maximum Displacement 0.169256 0.001800 NO RMS Displacement 0.041058 0.001200 NO Predicted change in Energy=-8.735639D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 1 13:14:27 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.320492 2.131960 -0.909917 2 6 0 0.135133 1.274743 -0.261397 3 6 0 -0.129159 -1.391083 0.039284 4 6 0 1.360154 0.776294 0.674676 5 6 0 -1.380488 0.674331 -0.399206 6 6 0 -1.351879 -0.839073 -0.029030 7 6 0 1.167584 -0.468030 -0.236339 8 1 0 2.290856 1.325153 0.514901 9 1 0 -2.192159 1.297697 -0.030239 10 1 0 -2.275010 -1.396312 0.085048 11 1 0 1.998641 -0.955264 -0.744466 12 1 0 0.055835 -2.430415 0.296684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090761 0.000000 3 C 3.676275 2.695716 0.000000 4 C 2.330164 1.620296 2.705420 0.000000 5 C 2.297573 1.636029 2.454390 2.945290 0.000000 6 C 3.521339 2.594883 1.343289 3.234151 1.558281 7 C 2.816242 2.025794 1.615406 1.554148 2.797174 8 H 2.561909 2.291795 3.668872 1.092237 3.839001 9 H 2.789847 2.338856 3.389740 3.658920 1.087902 10 H 4.491691 3.614325 2.146345 4.275780 2.306996 11 H 3.517742 2.946006 2.309055 2.328073 3.767399 12 H 4.726648 3.747791 1.086596 3.482400 3.490951 6 7 8 9 10 6 C 0.000000 7 C 2.555062 0.000000 8 H 4.271915 2.245353 0.000000 9 H 2.296053 3.801071 4.516122 0.000000 10 H 1.084297 3.580007 5.332755 2.697747 0.000000 11 H 3.428022 1.089149 2.621392 4.811316 4.375695 12 H 2.149446 2.317553 4.375755 4.365682 2.558710 11 12 11 H 0.000000 12 H 2.652275 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): 5.9657567 4.1842439 2.6787975 Leave Link 202 at Wed Apr 1 13:14:29 2009, MaxMem= 157286400 cpu: 0.0 (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 191.5893269588 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 13:14:31 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.962D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Wed Apr 1 13:14:32 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 1 13:14:34 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69D-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= -227.973732069374 Leave Link 401 at Wed Apr 1 13:14:35 2009, MaxMem= 157286400 cpu: 0.2 (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 13:14:38 2009, MaxMem= 157286400 cpu: 1.4 (Enter /apps/gaussian/g03_e01/g03/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. 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-06 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. State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000493 CU -0.000399 UV -0.000914 TOTAL -227.679720 ITN= 1 MaxIt= 64 E= -227.6779142434 DE=-2.28D+02 Acc= 1.00D-06 Lan= 0 ITN= 2 MaxIt= 64 E= -227.6802025522 DE=-2.29D-03 Acc= 1.00D-06 Lan= 0 ITN= 3 MaxIt= 64 E= -227.6806098289 DE=-4.07D-04 Acc= 1.00D-06 Lan= 0 ITN= 4 MaxIt= 64 E= -227.6806700086 DE=-6.02D-05 Acc= 1.00D-06 Lan= 0 ITN= 5 MaxIt= 64 E= -227.6806611213 DE= 8.89D-06 Acc= 1.00D-06 Lan= 0 ITN= 6 MaxIt= 64 E= -227.6806435499 DE= 1.76D-05 Acc= 1.00D-06 Lan= 0 ITN= 7 MaxIt= 64 E= -227.6806296772 DE= 1.39D-05 Acc= 1.00D-06 Lan= 0 ITN= 8 MaxIt= 64 E= -227.6806206595 DE= 9.02D-06 Acc= 1.00D-06 Lan= 0 ITN= 9 MaxIt= 64 E= -227.6806152707 DE= 5.39D-06 Acc= 1.00D-06 Lan= 0 ITN= 10 MaxIt= 64 E= -227.6806122084 DE= 3.06D-06 Acc= 1.00D-06 Lan= 0 ITN= 11 MaxIt= 64 E= -227.6806105386 DE= 1.67D-06 Acc= 1.00D-06 Lan= 0 ITN= 12 MaxIt= 64 E= -227.6806096677 DE= 8.71D-07 Acc= 1.00D-06 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.7211561370 ( 124) 0.6182810 ( 135) 0.4807525 ( 141) 0.2752403 ( 76)-0.2557159 ( 137)-0.1801467 ( 86)-0.1484307 ( 110)-0.1470394 ( 149)-0.1328878 ( 83)-0.1217961 ( 73) 0.1164071 ( 158)-0.1138745 ( 120) 0.1122879 ( 116)-0.1044525 ( 98)-0.0899932 ( 40)-0.0856508 ( 90)-0.0772462 ( 69) 0.0735932 ( 35) 0.0613176 ( 101)-0.0588815 ( 104)-0.0573385 ( 37) 0.0502688 ( 125)-0.0477262 ( 56) 0.0468541 ( 113)-0.0450741 ( 140)-0.0437504 ( 74)-0.0405753 ( 136)-0.0405183 ( 99) 0.0394537 ( 161) 0.0387642 ( 102)-0.0376634 ( 155) 0.0372369 ( 47)-0.0356787 ( 165) 0.0332358 ( 45) 0.0332026 ( 57)-0.0326122 ( 36) 0.0325088 ( 129)-0.0318571 ( 75) 0.0304594 ( 67) 0.0296272 ( 147) 0.0293865 ( 93)-0.0286171 ( 117) 0.0273199 ( 111) 0.0273140 ( 107)-0.0265347 ( 34)-0.0265194 ( 133) 0.0255845 ( 78) 0.0253292 ( 62)-0.0243936 ( 122)-0.0238197 ( 163) 0.0237483 ( ( 2) EIGENVALUE -227.6806092404 ( 135) 0.4861817 ( 124)-0.4303800 ( 149)-0.3447849 ( 113)-0.2673517 ( 158)-0.2598039 ( 107) 0.2345819 ( 93) 0.2228880 ( 40)-0.2092955 ( 141)-0.1587908 ( 56) 0.1297700 ( 86) 0.1184714 ( 140)-0.1098296 ( 126)-0.1087716 ( 116) 0.1046560 ( 98)-0.0912732 ( 83) 0.0842877 ( 69) 0.0825722 ( 95)-0.0722434 ( 117) 0.0700836 ( 73)-0.0636601 ( 110) 0.0601609 ( 129) 0.0569414 ( 71) 0.0561462 ( 133) 0.0535093 ( 63)-0.0482087 ( 75) 0.0454554 ( 43) 0.0449872 ( 88) 0.0433404 ( 51)-0.0429149 ( 120) 0.0417794 ( 14) 0.0414597 ( 78)-0.0328867 ( 74)-0.0322059 ( 136)-0.0283419 ( 104) 0.0281279 ( 22)-0.0278578 ( 109)-0.0271444 ( 59) 0.0271119 ( 167)-0.0268615 ( 142) 0.0267895 ( 45)-0.0237579 ( 150) 0.0237101 ( 84) 0.0221303 ( 61) 0.0204723 ( 102)-0.0196403 ( 161) 0.0189896 ( 137)-0.0183388 ( 160) 0.0180112 ( 31)-0.0175666 ( 53)-0.0173884 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.783953D+00 2 0.547793D+00 0.115441D+01 3 -0.324405D+00 0.181591D+00 0.322686D+00 4 0.320247D+00 0.550241D-01 0.149651D+00 0.173678D+01 5 0.269964D-01 -0.468156D-01 -0.433113D-02 0.506518D-01 0.122445D+00 6 -0.501333D-02 0.201805D-01 0.461813D-01 0.735752D-02 0.362862D-02 6 6 0.187972D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 0.619150D+00 2 -0.547783D+00 0.122658D+01 3 0.324402D+00 -0.181601D+00 0.554698D+00 4 -0.320223D+00 -0.550235D-01 -0.149642D+00 0.159758D+01 5 -0.270013D-01 0.468099D-01 0.433771D-02 -0.506610D-01 0.125076D+00 6 0.501879D-02 -0.201869D-01 -0.461836D-01 -0.735823D-02 -0.363333D-02 6 6 0.187692D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 -0.311744D+00 2 0.177390D+00 0.273854D+00 3 -0.136012D+00 -0.467544D+00 0.567626D-01 4 -0.253889D+00 0.788819D-01 0.303670D+00 -0.184719D-01 5 -0.611891D-02 -0.278032D-01 0.734502D-02 -0.171397D-02 -0.388476D-02 6 0.223220D-01 0.196146D-01 0.936350D-02 0.312078D-02 0.910411D-02 6 6 0.348408D-02 Density Matrix for State 1 1 2 3 4 5 1 0.783953D+00 2 0.547793D+00 0.115441D+01 3 -0.324405D+00 0.181591D+00 0.322686D+00 4 0.320247D+00 0.550241D-01 0.149651D+00 0.173678D+01 5 0.269964D-01 -0.468156D-01 -0.433113D-02 0.506518D-01 0.122445D+00 6 -0.501333D-02 0.201805D-01 0.461813D-01 0.735752D-02 0.362862D-02 6 6 0.187972D+01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.701552D+00 2 0.511582D-05 0.119050D+01 3 -0.143291D-05 -0.475941D-05 0.438692D+00 4 0.123971D-04 0.302072D-06 0.455671D-05 0.166718D+01 5 -0.245563D-05 -0.283452D-05 0.328805D-05 -0.457544D-05 0.123761D+00 6 0.273239D-05 -0.323636D-05 -0.118783D-05 -0.353435D-06 -0.235520D-05 6 6 0.187832D+01 MCSCF converged. Leave Link 510 at Wed Apr 1 13:14:40 2009, MaxMem= 157286400 cpu: 1.3 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 36 NBasis= 36 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 36 NOA= 21 NOB= 21 NVA= 15 NVB= 15 Leave Link 801 at Wed Apr 1 13:14:41 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Not using compressed storage, NAtomX= 12. Will process 12 centers per pass. Leave Link 1101 at Wed Apr 1 13:14:43 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1003.exe) Gradient Difference/Derivative Coupling Calculation CP-MCSCF equations will not be solved NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 6 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 12. State 2 State 1 Energy difference= -0.0405469 Derivative Coupling 0.0013600096 -0.0014277419 -0.0044638959 0.0620396139 -0.0346626410 -0.0012371064 0.0068255102 -0.0025824327 0.0035084319 -0.0038867071 0.0318643378 0.0319798696 -0.0229770193 -0.0118085953 0.0006066846 -0.0056761683 0.0061519113 -0.0042251143 -0.0326392911 0.0073765064 -0.0281419000 -0.0018109266 0.0004921022 -0.0003313304 -0.0002310656 -0.0006885742 0.0049591035 0.0001468674 0.0000454049 -0.0001832969 -0.0028015350 0.0057119999 -0.0027132532 -0.0003492881 -0.0004722774 0.0002418075 Unscaled Gradient Difference 0.0062335813 -0.0103461905 -0.0072055236 -0.0088245312 -0.0721389073 -0.0419285008 -0.0327885005 -0.0032265816 0.0055838256 0.0391672185 -0.0333945894 0.0544135794 0.0085867630 0.0240963067 -0.0012784022 0.0154931979 -0.0306923807 0.0012133121 -0.0254375424 0.1225087382 -0.0031997721 -0.0001736580 -0.0032402125 -0.0013376178 -0.0002960578 0.0005089748 -0.0002038713 -0.0000786758 0.0000073269 0.0004269764 -0.0019883663 0.0047782429 -0.0113367618 0.0001065714 0.0011392725 0.0048527561 Gradient of iOther State -0.0041003945 0.0009174048 -0.0045926120 0.0428902990 0.0385552658 -0.0111716425 -0.0628181193 -0.0258361894 0.0079237442 0.0685154353 0.0515942522 0.0934302500 -0.1046494200 0.0269987428 -0.0454311024 0.0122569582 -0.0553090452 0.0159525938 0.0446077736 -0.0297972023 -0.0610393459 0.0015552792 -0.0010085781 -0.0066002552 0.0025898713 -0.0023428945 0.0102759277 -0.0012471245 -0.0009797451 -0.0030626652 -0.0013313331 -0.0014406073 0.0008006075 0.0017307748 -0.0013514037 0.0035144998 Gradient of iVec State. 0.0021331868 -0.0094287858 -0.0117981356 0.0340657678 -0.0335836415 -0.0531001433 -0.0956066198 -0.0290627709 0.0135075698 0.1076826538 0.0181996629 0.1478438295 -0.0960626571 0.0510950494 -0.0467095046 0.0277501561 -0.0860014259 0.0171659059 0.0191702312 0.0927115358 -0.0642391180 0.0013816212 -0.0042487906 -0.0079378730 0.0022938135 -0.0018339197 0.0100720563 -0.0013258003 -0.0009724182 -0.0026356888 -0.0033196994 0.0033376356 -0.0105361544 0.0018373462 -0.0002121312 0.0083672560 The angle between DerCp and UGrDif has cos= 0.198 and it is: 1.372 rad or : 78.59 degrees. The length**2 of DerCp is:0.0099 and GrDif is:0.0317 But the length of DerCp is:0.0997 and GrDif is:0.1779 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.0997) and UGrDif(L=0.1779) is 78.59 degs Angle of Force (L=0.2920) and UGrDif(L=0.1779) is 48.64 degs Angle of Force (L=0.2920) and DerCp (L=0.0997) is 68.73 degs Angle of UGrDif(L=0.1779) and DerCp (L=0.0997) is 78.59 degs Angle of UGrDif(L=0.1779) and Force (L=0.2080) is 90.00 degs Angle of Dercpl(L=0.0997) and Force (L=0.2080) is 90.00 degs Projected Gradient of iVec State. -0.0051001549 0.0019899828 -0.0013914186 -0.0009402320 0.0635109166 -0.0100426414 -0.0674475969 -0.0239899541 0.0054082237 0.0710275076 0.0292571281 0.0704796172 -0.0884485349 0.0352056680 -0.0458525009 0.0161781886 -0.0594747446 0.0189338976 0.0678493652 -0.0357569459 -0.0411136794 0.0028372973 -0.0013370451 -0.0063577863 0.0027551095 -0.0018589112 0.0067693203 -0.0013505353 -0.0010119068 -0.0029355953 0.0006623862 -0.0055099519 0.0027884963 0.0019771998 -0.0010242360 0.0033140669 Projected Ivec Gradient: RMS= 0.03466 MAX= 0.08845 SCoeff= 0.4557356837967369 Scaled Projected Gradient of iVec State. -0.0022592895 -0.0027251454 -0.0046752329 -0.0049618858 0.0306346424 -0.0291509554 -0.0823904867 -0.0254604225 0.0079529722 0.0888774067 0.0140380221 0.0952778271 -0.0845352407 0.0461872148 -0.0464351144 0.0232389917 -0.0734623577 0.0194868472 0.0562565695 0.0200746577 -0.0425719297 0.0027581551 -0.0028137255 -0.0069673865 0.0026201854 -0.0016269532 0.0066764088 -0.0013863907 -0.0010085677 -0.0027410069 -0.0002437833 -0.0033323361 -0.0023780706 0.0020257681 -0.0005050289 0.0055256410 Leave Link 1003 at Wed Apr 1 13:14:45 2009, MaxMem= 157286400 cpu: 1.7 (Enter /apps/gaussian/g03_e01/g03/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.002259289 0.002725145 0.004675233 2 6 0.004961886 -0.030634642 0.029150955 3 6 0.082390487 0.025460422 -0.007952972 4 6 -0.088877407 -0.014038022 -0.095277827 5 6 0.084535241 -0.046187215 0.046435114 6 6 -0.023238992 0.073462358 -0.019486847 7 6 -0.056256569 -0.020074658 0.042571930 8 1 -0.002758155 0.002813726 0.006967386 9 1 -0.002620185 0.001626953 -0.006676409 10 1 0.001386391 0.001008568 0.002741007 11 1 0.000243783 0.003332336 0.002378071 12 1 -0.002025768 0.000505029 -0.005525641 ------------------------------------------------------------------- Cartesian Forces: Max 0.095277827 RMS 0.037205787 Leave Link 716 at Wed Apr 1 13:14:47 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.090773381 RMS 0.023080725 Search for a local minimum. Step number 18 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 Eigenvalues --- 0.01339 0.01765 0.02109 0.02184 0.02356 Eigenvalues --- 0.02658 0.04027 0.05614 0.06104 0.11290 Eigenvalues --- 0.12483 0.14845 0.15975 0.16046 0.16379 Eigenvalues --- 0.18841 0.22177 0.31312 0.34388 0.34420 Eigenvalues --- 0.34999 0.36545 0.36562 0.36590 0.39536 Eigenvalues --- 0.43738 0.60129 1.48673 2.64817 15.01098 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 Angle between quadratic step and forces= 78.52 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.262 Iteration 1 RMS(Cart)= 0.03714095 RMS(Int)= 0.00152749 Iteration 2 RMS(Cart)= 0.00183798 RMS(Int)= 0.00051528 Iteration 3 RMS(Cart)= 0.00000212 RMS(Int)= 0.00051528 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06124 -0.00020 0.00000 0.00407 0.00407 2.06531 R2 3.06192 -0.09077 0.00000 -0.02900 -0.02916 3.03276 R3 3.09165 -0.07188 0.00000 -0.03531 -0.03545 3.05619 R4 2.53845 0.01421 0.00000 -0.00748 -0.00736 2.53109 R5 3.05267 -0.08070 0.00000 -0.01714 -0.01703 3.03564 R6 2.05337 -0.00209 0.00000 -0.00060 -0.00060 2.05277 R7 2.93691 -0.04288 0.00000 -0.03349 -0.03338 2.90353 R8 2.06403 -0.00193 0.00000 0.00091 0.00091 2.06494 R9 2.94472 -0.06447 0.00000 -0.04013 -0.04013 2.90459 R10 2.05584 0.00054 0.00000 -0.00027 -0.00027 2.05557 R11 2.04902 -0.00141 0.00000 -0.00093 -0.00093 2.04809 R12 2.05819 -0.00246 0.00000 -0.00170 -0.00170 2.05650 A1 2.04516 0.00294 0.00000 -0.01862 -0.01976 2.02540 A2 1.97770 0.01059 0.00000 -0.00930 -0.01046 1.96723 A3 2.26032 -0.01352 0.00000 0.02740 0.02504 2.28536 A4 2.07967 -0.01560 0.00000 -0.01007 -0.01057 2.06910 A5 2.16528 0.00620 0.00000 0.00745 0.00769 2.17297 A6 2.03790 0.00936 0.00000 0.00277 0.00301 2.04092 A7 1.38368 0.02069 0.00000 0.01206 0.01082 1.39450 A8 1.98793 -0.00995 0.00000 -0.01306 -0.01277 1.97516 A9 2.00663 0.00111 0.00000 0.01050 0.01095 2.01758 A10 1.89590 0.01701 0.00000 0.01519 0.01392 1.90982 A11 2.04016 -0.00541 0.00000 0.00269 0.00296 2.04313 A12 2.08246 -0.00590 0.00000 0.01056 0.01055 2.09301 A13 2.01296 -0.00364 0.00000 -0.00861 -0.00919 2.00377 A14 2.16326 0.00118 0.00000 0.00295 0.00326 2.16652 A15 2.10421 0.00283 0.00000 0.00592 0.00620 2.11042 A16 2.04535 -0.00318 0.00000 0.00157 0.00114 2.04650 A17 2.02250 0.00104 0.00000 -0.00354 -0.00332 2.01917 A18 2.13779 0.00269 0.00000 -0.00033 -0.00007 2.13772 D1 -2.02913 -0.00427 0.00000 0.02353 0.02348 -2.00564 D2 -0.06197 0.00544 0.00000 0.04011 0.03988 -0.02209 D3 1.10622 -0.00156 0.00000 -0.08911 -0.08911 1.01711 D4 3.07338 0.00815 0.00000 -0.07253 -0.07272 3.00066 D5 2.66927 0.00235 0.00000 0.00988 0.00982 2.67909 D6 -1.19461 0.00681 0.00000 0.04675 0.04661 -1.14800 D7 -0.46628 -0.00026 0.00000 0.11903 0.11951 -0.34677 D8 1.95303 0.00421 0.00000 0.15590 0.15630 2.10933 D9 0.01544 -0.00603 0.00000 -0.01149 -0.01145 0.00399 D10 3.07761 -0.00059 0.00000 -0.00755 -0.00728 3.07033 D11 3.12836 -0.00774 0.00000 -0.00519 -0.00537 3.12300 D12 -0.09266 -0.00230 0.00000 -0.00125 -0.00120 -0.09385 D13 1.01623 -0.01256 0.00000 0.04284 0.04245 1.05867 D14 -2.52715 -0.01053 0.00000 0.03711 0.03694 -2.49020 D15 -2.09876 -0.01095 0.00000 0.03690 0.03672 -2.06204 D16 0.64105 -0.00892 0.00000 0.03117 0.03122 0.67227 D17 -1.28362 -0.00756 0.00000 0.00578 0.00592 -1.27769 D18 2.28824 -0.00920 0.00000 0.01265 0.01260 2.30083 D19 3.05333 -0.00538 0.00000 0.01525 0.01549 3.06882 D20 0.34200 -0.00702 0.00000 0.02213 0.02216 0.36416 D21 -0.23271 0.00374 0.00000 -0.04919 -0.04867 -0.28138 D22 2.98539 -0.00143 0.00000 -0.05287 -0.05258 2.93282 D23 -2.63170 -0.00144 0.00000 -0.08341 -0.08311 -2.71481 D24 0.58641 -0.00661 0.00000 -0.08708 -0.08702 0.49939 Item Value Threshold Converged? Maximum Force 0.090773 0.000450 NO RMS Force 0.023081 0.000300 NO Maximum Displacement 0.161184 0.001800 NO RMS Displacement 0.037462 0.001200 NO Predicted change in Energy=-8.793789D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 1 13:14:48 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 0.317770 2.133073 -0.849698 2 6 0 0.126516 1.273792 -0.201992 3 6 0 -0.126901 -1.384431 0.051567 4 6 0 1.372350 0.754767 0.666399 5 6 0 -1.354988 0.657300 -0.403588 6 6 0 -1.344787 -0.832197 -0.024380 7 6 0 1.154219 -0.462099 -0.245978 8 1 0 2.288535 1.322193 0.485651 9 1 0 -2.195537 1.284774 -0.115534 10 1 0 -2.270664 -1.382648 0.095556 11 1 0 1.969688 -0.945539 -0.780381 12 1 0 0.063800 -2.418984 0.322376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092916 0.000000 3 C 3.658257 2.682287 0.000000 4 C 2.304434 1.604865 2.683643 0.000000 5 C 2.274871 1.617268 2.425702 2.931338 0.000000 6 C 3.498296 2.575164 1.339394 3.221562 1.537044 7 C 2.792676 2.017778 1.606392 1.536482 2.752092 8 H 2.514874 2.269255 3.653570 1.092720 3.808948 9 H 2.752331 2.323688 3.381100 3.690819 1.087760 10 H 4.466966 3.590498 2.144215 4.262153 2.291068 11 H 3.494493 2.942320 2.297923 2.311066 3.710058 12 H 4.707385 3.730347 1.086279 3.450123 3.464607 6 7 8 9 10 6 C 0.000000 7 C 2.535963 0.000000 8 H 4.254710 2.237332 0.000000 9 H 2.283342 3.780138 4.524348 0.000000 10 H 1.083803 3.562847 5.315508 2.676815 0.000000 11 H 3.401489 1.088251 2.616698 4.771312 4.351886 12 H 2.149941 2.311155 4.355745 4.360526 2.564207 11 12 11 H 0.000000 12 H 2.649439 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): 6.0862874 4.2357111 2.7147283 Leave Link 202 at Wed Apr 1 13:14:50 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 192.9461360280 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 13:14:51 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 1.934D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Wed Apr 1 13:14:52 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 1 13:14:53 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= -227.991476144478 Leave Link 401 at Wed Apr 1 13:14:55 2009, MaxMem= 157286400 cpu: 0.2 (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 13:14:57 2009, MaxMem= 157286400 cpu: 1.5 (Enter /apps/gaussian/g03_e01/g03/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. 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-06 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. State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000401 CU -0.000320 UV -0.000809 TOTAL -227.691044 ITN= 1 MaxIt= 64 E= -227.6895138905 DE=-2.28D+02 Acc= 1.00D-06 Lan= 0 ITN= 2 MaxIt= 64 E= -227.6914849723 DE=-1.97D-03 Acc= 1.00D-06 Lan= 0 ITN= 3 MaxIt= 64 E= -227.6918285776 DE=-3.44D-04 Acc= 1.00D-06 Lan= 0 ITN= 4 MaxIt= 64 E= -227.6918756001 DE=-4.70D-05 Acc= 1.00D-06 Lan= 0 ITN= 5 MaxIt= 64 E= -227.6918645728 DE= 1.10D-05 Acc= 1.00D-06 Lan= 0 ITN= 6 MaxIt= 64 E= -227.6918470082 DE= 1.76D-05 Acc= 1.00D-06 Lan= 0 ITN= 7 MaxIt= 64 E= -227.6918336655 DE= 1.33D-05 Acc= 1.00D-06 Lan= 0 ITN= 8 MaxIt= 64 E= -227.6918250391 DE= 8.63D-06 Acc= 1.00D-06 Lan= 0 ITN= 9 MaxIt= 64 E= -227.6918198644 DE= 5.17D-06 Acc= 1.00D-06 Lan= 0 ITN= 10 MaxIt= 64 E= -227.6918168997 DE= 2.96D-06 Acc= 1.00D-06 Lan= 0 ITN= 11 MaxIt= 64 E= -227.6918152644 DE= 1.64D-06 Acc= 1.00D-06 Lan= 0 ITN= 12 MaxIt= 64 E= -227.6918143986 DE= 8.66D-07 Acc= 1.00D-06 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.7329563569 ( 135) 0.5612338 ( 124) 0.5472124 ( 76)-0.2524212 ( 141) 0.2489113 ( 137)-0.1776130 ( 149)-0.1694053 ( 158)-0.1437560 ( 110)-0.1344990 ( 86)-0.1249513 ( 120) 0.1206802 ( 40)-0.1151117 ( 73) 0.1082932 ( 83)-0.1041513 ( 98)-0.1009489 ( 116)-0.0988379 ( 69) 0.0789130 ( 90)-0.0722172 ( 140)-0.0632213 ( 35) 0.0598590 ( 56) 0.0574763 ( 101)-0.0553173 ( 113)-0.0539871 ( 104)-0.0516030 ( 37) 0.0478287 ( 136)-0.0461352 ( 125)-0.0445451 ( 161) 0.0425228 ( 102)-0.0421086 ( 74)-0.0418096 ( 99) 0.0382125 ( 165) 0.0343391 ( 36) 0.0339035 ( 117) 0.0337935 ( 75) 0.0335648 ( 47)-0.0335293 ( 155) 0.0334055 ( 57)-0.0328523 ( 133) 0.0314876 ( 147) 0.0298517 ( 129)-0.0295733 ( 45) 0.0275689 ( 111) 0.0261499 ( 67) 0.0260689 ( 62)-0.0253249 ( 172)-0.0248699 ( 122)-0.0244756 ( 163) 0.0244041 ( 79)-0.0239062 ( 34)-0.0237755 ( 78) 0.0229851 ( ( 2) EIGENVALUE -227.6918139649 ( 124) 0.5162800 ( 135)-0.4391037 ( 149) 0.2983925 ( 113) 0.2429655 ( 107)-0.2353198 ( 158) 0.2312233 ( 93)-0.2263382 ( 141) 0.2118568 ( 40) 0.1964266 ( 86)-0.1350529 ( 116)-0.1233486 ( 56)-0.1097294 ( 126) 0.1051672 ( 140) 0.1033563 ( 83)-0.0978003 ( 73) 0.0884493 ( 98) 0.0790838 ( 95) 0.0725151 ( 110)-0.0705031 ( 69)-0.0686599 ( 129)-0.0634813 ( 117)-0.0591021 ( 71)-0.0496785 ( 63) 0.0470024 ( 133)-0.0467339 ( 75)-0.0446804 ( 88)-0.0444845 ( 51) 0.0421612 ( 43)-0.0419247 ( 104)-0.0378248 ( 14)-0.0373576 ( 78) 0.0367060 ( 120)-0.0355291 ( 59)-0.0298685 ( 142)-0.0297545 ( 74) 0.0291481 ( 109) 0.0273623 ( 45) 0.0268537 ( 136) 0.0242271 ( 167) 0.0235199 ( 22) 0.0231497 ( 125)-0.0223535 ( 47)-0.0211042 ( 84)-0.0208131 ( 150)-0.0204623 ( 61)-0.0199579 ( 34)-0.0191905 ( 36) 0.0190613 ( 155) 0.0177376 ( 101)-0.0175985 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.675691D+00 2 0.610774D+00 0.125682D+01 3 -0.336553D+00 0.411661D-01 0.324844D+00 4 0.259600D+00 0.762150D-01 0.218125D+00 0.173985D+01 5 0.261825D-01 -0.544134D-01 -0.243217D-02 0.477925D-01 0.119999D+00 6 -0.246817D-02 0.214592D-01 0.460895D-01 0.667169D-02 0.581637D-02 6 6 0.188280D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 0.701859D+00 2 -0.610772D+00 0.117551D+01 3 0.336549D+00 -0.411732D-01 0.501690D+00 4 -0.259575D+00 -0.762154D-01 -0.218120D+00 0.161869D+01 5 -0.261889D-01 0.544115D-01 0.243967D-02 -0.478020D-01 0.123872D+00 6 0.247153D-02 -0.214656D-01 -0.460934D-01 -0.667327D-02 -0.581919D-02 6 6 0.187838D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 0.331905D+00 2 -0.182638D-01 -0.298416D+00 3 0.289340D-01 0.506504D+00 -0.603599D-01 4 0.309562D+00 -0.779390D-01 -0.277846D+00 0.266244D-01 5 0.114894D-01 0.172279D-01 -0.800504D-02 0.169424D-01 0.459317D-02 6 -0.225118D-01 -0.121015D-01 -0.432984D-02 0.286732D-03 -0.813940D-02 6 6 -0.434680D-02 Density Matrix for State 1 1 2 3 4 5 1 0.675691D+00 2 0.610774D+00 0.125682D+01 3 -0.336553D+00 0.411661D-01 0.324844D+00 4 0.259600D+00 0.762150D-01 0.218125D+00 0.173985D+01 5 0.261825D-01 -0.544134D-01 -0.243217D-02 0.477925D-01 0.119999D+00 6 -0.246817D-02 0.214592D-01 0.460895D-01 0.667169D-02 0.581637D-02 6 6 0.188280D+01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.688775D+00 2 0.895390D-06 0.121616D+01 3 -0.236495D-05 -0.355472D-05 0.413267D+00 4 0.123502D-04 -0.210145D-06 0.228738D-05 0.167927D+01 5 -0.316286D-05 -0.925029D-06 0.374589D-05 -0.476347D-05 0.121935D+00 6 0.167917D-05 -0.323338D-05 -0.193969D-05 -0.788104D-06 -0.141008D-05 6 6 0.188059D+01 MCSCF converged. Leave Link 510 at Wed Apr 1 13:15:00 2009, MaxMem= 157286400 cpu: 1.3 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 36 NBasis= 36 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 36 NOA= 21 NOB= 21 NVA= 15 NVB= 15 Leave Link 801 at Wed Apr 1 13:15:01 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Not using compressed storage, NAtomX= 12. Will process 12 centers per pass. Leave Link 1101 at Wed Apr 1 13:15:02 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l1003.exe) Gradient Difference/Derivative Coupling Calculation CP-MCSCF equations will not be solved NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 6 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 12. State 2 State 1 Energy difference= -0.0411424 Derivative Coupling -0.0020863380 0.0025455789 0.0052874312 -0.0629070756 0.0387207820 0.0084050826 -0.0040083515 0.0033103728 -0.0042214889 -0.0017478345 -0.0272890143 -0.0399739902 0.0254168750 0.0118890151 -0.0002370937 0.0046033264 -0.0037315172 0.0044920221 0.0347063572 -0.0198285323 0.0275770774 0.0019227886 -0.0001219426 0.0006000302 0.0006762443 0.0004807600 -0.0049709502 -0.0001207688 -0.0000537897 0.0001761128 0.0032197206 -0.0063187941 0.0037375536 0.0003250563 0.0003970813 -0.0008717869 Unscaled Gradient Difference 0.0051807139 -0.0093994109 -0.0056490300 -0.0477409373 -0.0504506152 -0.0419155854 -0.0372645254 -0.0018349143 0.0038599469 0.0431039474 -0.0523473172 0.0366379541 0.0241304010 0.0323730168 -0.0013140659 0.0188584148 -0.0357544187 0.0040384684 -0.0063868277 0.1163297383 0.0134940294 0.0010182664 -0.0035881462 -0.0014452023 -0.0000530010 0.0008388213 -0.0029590228 -0.0001152264 0.0000400344 0.0006763478 -0.0010714226 0.0023199869 -0.0104575140 0.0003401969 0.0014732249 0.0050336738 Gradient of iOther State -0.0026848015 0.0013341495 -0.0069534787 0.0600309653 0.0228156299 0.0007945611 -0.0635675239 -0.0214222926 0.0088926859 0.0660026490 0.0532472935 0.0923027615 -0.1035769094 0.0136168852 -0.0488458741 0.0161268660 -0.0469797431 0.0132568211 0.0276182813 -0.0194734322 -0.0655637538 0.0008366057 0.0008845398 -0.0072946188 0.0009938956 -0.0019945339 0.0116861104 -0.0010722096 -0.0008244093 -0.0030275026 -0.0025837086 0.0000323723 0.0009279692 0.0018758900 -0.0012364591 0.0038243187 Gradient of iVec State. 0.0024959124 -0.0080652615 -0.0126025087 0.0122900280 -0.0276349853 -0.0411210243 -0.1008320493 -0.0232572069 0.0127526328 0.1091065964 0.0008999763 0.1289407156 -0.0794465084 0.0459899021 -0.0501599400 0.0349852808 -0.0827341618 0.0172952896 0.0212314537 0.0968563061 -0.0520697244 0.0018548721 -0.0027036064 -0.0087398211 0.0009408946 -0.0011557125 0.0087270875 -0.0011874360 -0.0007843748 -0.0023511548 -0.0036551312 0.0023523592 -0.0095295448 0.0022160869 0.0002367658 0.0088579926 The angle between DerCp and UGrDif has cos=-0.017 and it is: 1.588 rad or : 90.96 degrees. The length**2 of DerCp is:0.0113 and GrDif is:0.0313 But the length of DerCp is:0.1061 and GrDif is:0.1769 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.1061) and UGrDif(L=0.1769) is 90.96 degs Angle of Force (L=0.2729) and UGrDif(L=0.1769) is 51.83 degs Angle of Force (L=0.2729) and DerCp (L=0.1061) is 112.39 degs Angle of UGrDif(L=0.1769) and DerCp (L=0.1061) is 90.96 degs Angle of UGrDif(L=0.1769) and Force (L=0.1892) is 90.00 degs Angle of Dercpl(L=0.1061) and Force (L=0.1892) is 90.00 degs Projected Gradient of iVec State. -0.0043825562 0.0032326058 -0.0022304265 -0.0026217350 0.0568929604 0.0064514690 -0.0694830073 -0.0183696225 0.0050852534 0.0667589144 0.0242905764 0.0562544566 -0.0779907300 0.0267701349 -0.0491457485 0.0215751003 -0.0525464495 0.0177660529 0.0603450698 -0.0318382202 -0.0385160178 0.0027268367 0.0005666340 -0.0068038289 0.0016355838 -0.0014890805 0.0067809800 -0.0011938149 -0.0008734373 -0.0028216020 0.0004254513 -0.0058609785 0.0039032741 0.0022048872 -0.0007751229 0.0032761375 Projected Ivec Gradient: RMS= 0.03153 MAX= 0.07799 SCoeff= 0.4652259633820700 Scaled Projected Gradient of iVec State. -0.0019723535 -0.0011402442 -0.0048585019 -0.0248320586 0.0334220243 -0.0130487496 -0.0868194320 -0.0192232723 0.0068810009 0.0868119898 -0.0000627547 0.0732993841 -0.0667646410 0.0418309028 -0.0497570860 0.0303485245 -0.0691803334 0.0196448533 0.0573737518 0.0222813943 -0.0322382449 0.0032005607 -0.0011026648 -0.0074761745 0.0016109263 -0.0010988390 0.0054043658 -0.0012474212 -0.0008548122 -0.0025069474 -0.0000730024 -0.0047816604 -0.0009618329 0.0023631556 -0.0000897404 0.0056179333 Leave Link 1003 at Wed Apr 1 13:15:05 2009, MaxMem= 157286400 cpu: 1.7 (Enter /apps/gaussian/g03_e01/g03/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001972354 0.001140244 0.004858502 2 6 0.024832059 -0.033422024 0.013048750 3 6 0.086819432 0.019223272 -0.006881001 4 6 -0.086811990 0.000062755 -0.073299384 5 6 0.066764641 -0.041830903 0.049757086 6 6 -0.030348524 0.069180333 -0.019644853 7 6 -0.057373752 -0.022281394 0.032238245 8 1 -0.003200561 0.001102665 0.007476175 9 1 -0.001610926 0.001098839 -0.005404366 10 1 0.001247421 0.000854812 0.002506947 11 1 0.000073002 0.004781660 0.000961833 12 1 -0.002363156 0.000089740 -0.005617933 ------------------------------------------------------------------- Cartesian Forces: Max 0.086819432 RMS 0.034387387 Leave Link 716 at Wed Apr 1 13:15:06 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.088183871 RMS 0.020982746 Search for a local minimum. Step number 19 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 Eigenvalues --- 0.01396 0.01745 0.02113 0.02168 0.02356 Eigenvalues --- 0.02679 0.03884 0.05723 0.06100 0.12147 Eigenvalues --- 0.13510 0.14889 0.15979 0.16047 0.16498 Eigenvalues --- 0.18437 0.21999 0.33066 0.34385 0.34535 Eigenvalues --- 0.35201 0.36545 0.36569 0.36627 0.39123 Eigenvalues --- 0.41682 0.62602 1.38479 2.68163 14.59848 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 Angle between quadratic step and forces= 78.51 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.333 Iteration 1 RMS(Cart)= 0.04059678 RMS(Int)= 0.00154408 Iteration 2 RMS(Cart)= 0.00182795 RMS(Int)= 0.00041312 Iteration 3 RMS(Cart)= 0.00000190 RMS(Int)= 0.00041311 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06531 -0.00156 0.00000 0.00074 0.00074 2.06605 R2 3.03276 -0.08818 0.00000 -0.02833 -0.02848 3.00428 R3 3.05619 -0.05642 0.00000 -0.03364 -0.03373 3.02246 R4 2.53109 0.02090 0.00000 0.01411 0.01411 2.54520 R5 3.03564 -0.07472 0.00000 -0.02886 -0.02888 3.00677 R6 2.05277 -0.00184 0.00000 -0.00079 -0.00079 2.05198 R7 2.90353 -0.03110 0.00000 -0.03784 -0.03758 2.86595 R8 2.06494 -0.00332 0.00000 -0.00249 -0.00249 2.06245 R9 2.90459 -0.05937 0.00000 -0.05311 -0.05310 2.85149 R10 2.05557 0.00034 0.00000 -0.00057 -0.00057 2.05500 R11 2.04809 -0.00122 0.00000 -0.00122 -0.00122 2.04687 R12 2.05650 -0.00261 0.00000 -0.00300 -0.00300 2.05350 A1 2.02540 0.00210 0.00000 -0.01345 -0.01408 2.01132 A2 1.96723 0.00943 0.00000 -0.02331 -0.02384 1.94339 A3 2.28536 -0.01102 0.00000 0.02913 0.02762 2.31298 A4 2.06910 -0.01546 0.00000 -0.00946 -0.01005 2.05905 A5 2.17297 0.00589 0.00000 0.00516 0.00535 2.17831 A6 2.04092 0.00955 0.00000 0.00472 0.00491 2.04582 A7 1.39450 0.01302 0.00000 -0.00502 -0.00606 1.38844 A8 1.97516 -0.01000 0.00000 -0.01873 -0.01838 1.95677 A9 2.01758 0.00079 0.00000 0.00575 0.00582 2.02340 A10 1.90982 0.01694 0.00000 0.00670 0.00566 1.91549 A11 2.04313 -0.00669 0.00000 0.00701 0.00723 2.05036 A12 2.09301 -0.00449 0.00000 0.01745 0.01715 2.11016 A13 2.00377 -0.00746 0.00000 -0.01658 -0.01708 1.98669 A14 2.16652 0.00298 0.00000 0.00738 0.00766 2.17418 A15 2.11042 0.00467 0.00000 0.00957 0.00979 2.12020 A16 2.04650 -0.00099 0.00000 -0.00427 -0.00463 2.04186 A17 2.01917 0.00019 0.00000 0.00193 0.00211 2.02128 A18 2.13772 0.00061 0.00000 0.00049 0.00070 2.13843 D1 -2.00564 -0.00281 0.00000 0.02105 0.02135 -1.98429 D2 -0.02209 0.00319 0.00000 0.02549 0.02564 0.00355 D3 1.01711 0.00377 0.00000 -0.06789 -0.06796 0.94915 D4 3.00066 0.00977 0.00000 -0.06345 -0.06367 2.93699 D5 2.67909 0.00032 0.00000 0.02031 0.02061 2.69971 D6 -1.14800 0.00607 0.00000 0.06533 0.06559 -1.08241 D7 -0.34677 -0.00575 0.00000 0.10653 0.10695 -0.23982 D8 2.10933 0.00000 0.00000 0.15155 0.15193 2.26125 D9 0.00399 -0.00390 0.00000 -0.00971 -0.00948 -0.00549 D10 3.07033 -0.00083 0.00000 -0.00388 -0.00335 3.06698 D11 3.12300 -0.00489 0.00000 0.01327 0.01315 3.13615 D12 -0.09385 -0.00182 0.00000 0.01910 0.01928 -0.07457 D13 1.05867 -0.00905 0.00000 0.05422 0.05382 1.11249 D14 -2.49020 -0.00935 0.00000 0.04988 0.04966 -2.44055 D15 -2.06204 -0.00812 0.00000 0.03295 0.03290 -2.02915 D16 0.67227 -0.00842 0.00000 0.02861 0.02873 0.70100 D17 -1.27769 -0.01236 0.00000 -0.00520 -0.00512 -1.28282 D18 2.30083 -0.01190 0.00000 -0.00079 -0.00089 2.29995 D19 3.06882 -0.00706 0.00000 0.01785 0.01809 3.08690 D20 0.36416 -0.00659 0.00000 0.02225 0.02233 0.38648 D21 -0.28138 0.00200 0.00000 -0.04798 -0.04708 -0.32847 D22 2.93282 -0.00091 0.00000 -0.05356 -0.05295 2.87987 D23 -2.71481 -0.00331 0.00000 -0.08959 -0.08914 -2.80396 D24 0.49939 -0.00622 0.00000 -0.09516 -0.09501 0.40437 Item Value Threshold Converged? Maximum Force 0.088184 0.000450 NO RMS Force 0.020983 0.000300 NO Maximum Displacement 0.181163 0.001800 NO RMS Displacement 0.041086 0.001200 NO Predicted change in Energy=-7.665905D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 1 13:15:07 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 0.311347 2.115271 -0.792597 2 6 0 0.122479 1.254272 -0.145810 3 6 0 -0.117472 -1.371842 0.067176 4 6 0 1.382907 0.728174 0.667817 5 6 0 -1.330095 0.637692 -0.406561 6 6 0 -1.343142 -0.819619 -0.015420 7 6 0 1.139375 -0.450746 -0.254623 8 1 0 2.278837 1.316987 0.463452 9 1 0 -2.188566 1.276057 -0.211401 10 1 0 -2.271641 -1.361814 0.115495 11 1 0 1.935878 -0.919865 -0.825890 12 1 0 0.080093 -2.404567 0.338361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.093308 0.000000 3 C 3.617050 2.645641 0.000000 4 C 2.281466 1.589794 2.649901 0.000000 5 C 2.242007 1.599416 2.394390 2.919392 0.000000 6 C 3.457588 2.542847 1.346862 3.208398 1.508945 7 C 2.749452 1.988217 1.591112 1.516594 2.702973 8 H 2.466968 2.241654 3.623415 1.091401 3.773957 9 H 2.700302 2.312078 3.373189 3.718685 1.087461 10 H 4.425672 3.555840 2.154734 4.246037 2.270920 11 H 3.442711 2.911666 2.284315 2.291937 3.642582 12 H 4.664920 3.690979 1.085862 3.408803 3.434950 6 7 8 9 10 6 C 0.000000 7 C 2.521145 0.000000 8 H 4.232391 2.222361 0.000000 9 H 2.268261 3.749521 4.518273 0.000000 10 H 1.083155 3.549938 5.291871 2.659347 0.000000 11 H 3.379183 1.086663 2.604522 4.712824 4.334137 12 H 2.159356 2.300245 4.324360 4.358446 2.582180 11 12 11 H 0.000000 12 H 2.646462 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): 6.2538088 4.2892784 2.7682735 Leave Link 202 at Wed Apr 1 13:15:09 2009, MaxMem= 157286400 cpu: 0.0 (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 194.6305069861 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 13:15:10 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.946D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Wed Apr 1 13:15:11 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 1 13:15:12 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. 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= -228.007128375228 Leave Link 401 at Wed Apr 1 13:15:14 2009, MaxMem= 157286400 cpu: 0.2 (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 13:15:16 2009, MaxMem= 157286400 cpu: 1.5 (Enter /apps/gaussian/g03_e01/g03/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. 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-06 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. State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000471 CU -0.000361 UV -0.000773 TOTAL -227.696869 ITN= 1 MaxIt= 64 E= -227.6952637492 DE=-2.28D+02 Acc= 1.00D-06 Lan= 0 ITN= 2 MaxIt= 64 E= -227.6971468362 DE=-1.88D-03 Acc= 1.00D-06 Lan= 0 ITN= 3 MaxIt= 64 E= -227.6974163064 DE=-2.69D-04 Acc= 1.00D-06 Lan= 0 ITN= 4 MaxIt= 64 E= -227.6974168789 DE=-5.73D-07 Acc= 1.00D-06 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.7440356038 ( 135) 0.5876256 ( 124) 0.5368439 ( 76)-0.2456263 ( 141) 0.2345010 ( 137)-0.1645828 ( 149)-0.1638713 ( 158)-0.1412012 ( 110)-0.1274008 ( 40)-0.1221006 ( 120) 0.1210979 ( 86)-0.1123559 ( 116)-0.1103843 ( 73) 0.1001066 ( 98)-0.0991009 ( 83)-0.0970999 ( 140)-0.0755186 ( 69) 0.0726569 ( 90)-0.0664736 ( 35) 0.0573312 ( 56) 0.0535057 ( 101)-0.0508814 ( 113)-0.0508286 ( 136)-0.0504805 ( 125)-0.0483552 ( 104)-0.0480153 ( 102)-0.0469225 ( 161) 0.0446855 ( 74)-0.0443787 ( 37) 0.0441898 ( 36) 0.0390193 ( 165) 0.0378011 ( 147) 0.0372387 ( 47)-0.0370937 ( 75) 0.0357099 ( 57)-0.0353491 ( 99) 0.0351732 ( 129)-0.0335133 ( 155) 0.0321937 ( 117) 0.0315405 ( 133) 0.0309680 ( 163) 0.0275651 ( 62)-0.0272565 ( 172)-0.0272274 ( 103) 0.0270910 ( 122)-0.0265584 ( 111) 0.0259126 ( 43) 0.0250068 ( 45) 0.0247394 ( 78) 0.0245637 ( 67) 0.0236218 ( ( 2) EIGENVALUE -227.6973810229 ( 124) 0.5386343 ( 135)-0.4417160 ( 149) 0.2742472 ( 107)-0.2296504 ( 93)-0.2292295 ( 113) 0.2275271 ( 141) 0.2190022 ( 158) 0.2135213 ( 40) 0.1949177 ( 116)-0.1396410 ( 86)-0.1309783 ( 140) 0.1070106 ( 56)-0.0987067 ( 126) 0.0978359 ( 83)-0.0973044 ( 73) 0.0882940 ( 95) 0.0744953 ( 98) 0.0744144 ( 110)-0.0713510 ( 129)-0.0697339 ( 69)-0.0616664 ( 117)-0.0529478 ( 75)-0.0512593 ( 71)-0.0455529 ( 88)-0.0448381 ( 63) 0.0442420 ( 43)-0.0430792 ( 133)-0.0426864 ( 51) 0.0404001 ( 78) 0.0389724 ( 74) 0.0389519 ( 104)-0.0372007 ( 14)-0.0352489 ( 120)-0.0351015 ( 59)-0.0317490 ( 109) 0.0301061 ( 142)-0.0300559 ( 125)-0.0298013 ( 47)-0.0289209 ( 45) 0.0257581 ( 136) 0.0255365 ( 36) 0.0237762 ( 147) 0.0228645 ( 157) 0.0218378 ( 150)-0.0211321 ( 131)-0.0207469 ( 22) 0.0206189 ( 167) 0.0205554 ( 61)-0.0195833 ( 160)-0.0192936 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.644100D+00 2 0.656116D+00 0.129807D+01 3 -0.319260D+00 0.160261D-01 0.297697D+00 4 0.240028D+00 0.908989D-01 0.236215D+00 0.175556D+01 5 0.267420D-01 -0.649704D-01 -0.234206D-02 0.482675D-01 0.122576D+00 6 -0.918952D-02 0.218718D-01 0.464012D-01 0.303934D-02 0.561689D-02 6 6 0.188200D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 0.718356D+00 2 -0.655081D+00 0.118475D+01 3 0.318996D+00 -0.163594D-01 0.458645D+00 4 -0.239652D+00 -0.907915D-01 -0.236138D+00 0.163539D+01 5 -0.267725D-01 0.648376D-01 0.274238D-02 -0.485469D-01 0.127237D+00 6 0.944379D-02 -0.223455D-01 -0.461119D-01 -0.306097D-02 -0.572555D-02 6 6 0.187562D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 0.338985D+00 2 0.162980D-01 -0.317815D+00 3 0.686144D-02 0.510702D+00 -0.516381D-01 4 0.325992D+00 -0.831579D-01 -0.270768D+00 0.302258D-01 5 0.136483D-01 0.215564D-01 -0.886241D-02 0.282812D-01 0.608150D-02 6 -0.275943D-01 -0.104331D-01 -0.889839D-02 0.618940D-03 -0.749100D-02 6 6 -0.583928D-02 Density Matrix for State 1 1 2 3 4 5 1 0.644100D+00 2 0.656116D+00 0.129807D+01 3 -0.319260D+00 0.160261D-01 0.297697D+00 4 0.240028D+00 0.908989D-01 0.236215D+00 0.175556D+01 5 0.267420D-01 -0.649704D-01 -0.234206D-02 0.482675D-01 0.122576D+00 6 -0.918952D-02 0.218718D-01 0.464012D-01 0.303934D-02 0.561689D-02 6 6 0.188200D+01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.681228D+00 2 0.517631D-03 0.124141D+01 3 -0.132240D-03 -0.166662D-03 0.378171D+00 4 0.187679D-03 0.536848D-04 0.385402D-04 0.169547D+01 5 -0.152729D-04 -0.663704D-04 0.200157D-03 -0.139688D-03 0.124907D+00 6 0.127132D-03 -0.236878D-03 0.144668D-03 -0.108157D-04 -0.543279D-04 6 6 0.187881D+01 MCSCF converged. Leave Link 510 at Wed Apr 1 13:15:18 2009, MaxMem= 157286400 cpu: 0.8 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 36 NBasis= 36 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 36 NOA= 21 NOB= 21 NVA= 15 NVB= 15 Leave Link 801 at Wed Apr 1 13:15:19 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Not using compressed storage, NAtomX= 12. Will process 12 centers per pass. Leave Link 1101 at Wed Apr 1 13:15:21 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1003.exe) Gradient Difference/Derivative Coupling Calculation CP-MCSCF equations will not be solved NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 6 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 12. State 2 State 1 Energy difference= -0.0466546 Derivative Coupling -0.0023501415 0.0028766338 0.0056584381 -0.0665561458 0.0392373817 0.0113593583 -0.0047943090 0.0043534651 -0.0046713668 -0.0042752670 -0.0250381067 -0.0439295193 0.0282604780 0.0152234451 -0.0000653941 0.0057983310 -0.0053580909 0.0051830779 0.0367438498 -0.0250997968 0.0277456869 0.0020629109 -0.0000543527 0.0007324652 0.0011950002 0.0002138835 -0.0048548108 -0.0000960769 -0.0000589712 0.0002492196 0.0036974582 -0.0067726214 0.0037477072 0.0003139121 0.0004771306 -0.0011548622 Unscaled Gradient Difference 0.0048338426 -0.0093058816 -0.0055244184 -0.0600109614 -0.0468498295 -0.0430783835 -0.0438398801 -0.0013467275 0.0041211797 0.0442435213 -0.0586909275 0.0301844394 0.0316104072 0.0393625546 -0.0014962135 0.0231119689 -0.0432793005 0.0058169216 -0.0005531171 0.1189238623 0.0194994899 0.0015408219 -0.0039586340 -0.0015118815 0.0002257717 0.0008479012 -0.0036142023 -0.0000430670 0.0001121759 0.0009476769 -0.0015804043 0.0024574162 -0.0112672813 0.0004610964 0.0017273905 0.0059226730 Gradient of iOther State -0.0034456364 0.0005218594 -0.0081525419 0.0666266221 0.0136245370 0.0151722035 -0.0497531057 -0.0176195974 0.0104052122 0.0641106618 0.0462612880 0.0846731574 -0.0978801003 -0.0006341463 -0.0524375236 0.0085120484 -0.0307406946 0.0096497937 0.0169884761 -0.0120136211 -0.0637732753 -0.0013121980 0.0018303993 -0.0086481074 -0.0009526320 -0.0013260404 0.0105585571 -0.0013091110 0.0001795947 -0.0024054622 -0.0037607452 0.0010476681 0.0016744519 0.0021757202 -0.0011312466 0.0032835347 Gradient of iVec State. 0.0013882062 -0.0087840223 -0.0136769604 0.0066156607 -0.0332252925 -0.0279061799 -0.0935929858 -0.0189663249 0.0145263919 0.1083541831 -0.0124296395 0.1148575968 -0.0662696931 0.0387284083 -0.0539337370 0.0316240173 -0.0740199951 0.0154667153 0.0164353589 0.1069102412 -0.0442737854 0.0002286239 -0.0021282347 -0.0101599889 -0.0007268603 -0.0004781392 0.0069443548 -0.0013521780 0.0002917706 -0.0014577853 -0.0053411495 0.0035050842 -0.0095928294 0.0026368165 0.0005961439 0.0092062076 The angle between DerCp and UGrDif has cos= 0.052 and it is: 1.519 rad or : 87.02 degrees. The length**2 of DerCp is:0.0128 and GrDif is:0.0358 But the length of DerCp is:0.1129 and GrDif is:0.1891 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.1129) and UGrDif(L=0.1891) is 87.02 degs Angle of Force (L=0.2572) and UGrDif(L=0.1891) is 50.02 degs Angle of Force (L=0.2572) and DerCp (L=0.1129) is 112.51 degs Angle of UGrDif(L=0.1891) and DerCp (L=0.1129) is 87.02 degs Angle of UGrDif(L=0.1891) and Force (L=0.1654) is 90.00 degs Angle of Dercpl(L=0.1129) and Force (L=0.1654) is 90.00 degs Projected Gradient of iVec State. -0.0052130405 0.0023579286 -0.0033067468 -0.0024409855 0.0464019421 0.0218111780 -0.0585443741 -0.0136109652 0.0063622833 0.0643187908 0.0167908502 0.0458257776 -0.0679613593 0.0176393618 -0.0526441764 0.0162561689 -0.0400137964 0.0151388819 0.0518661120 -0.0243909519 -0.0355134443 0.0007977295 0.0013964541 -0.0080977773 0.0002052136 -0.0010408298 0.0055942508 -0.0014046067 0.0001343654 -0.0020770236 -0.0003983206 -0.0051535125 0.0041492123 0.0025186718 -0.0005108466 0.0027575846 Projected Ivec Gradient: RMS= 0.02757 MAX= 0.06796 SCoeff= 0.4933566903368644 Scaled Projected Gradient of iVec State. -0.0028282320 -0.0022331903 -0.0060322556 -0.0320477948 0.0232882652 0.0005581693 -0.0801730722 -0.0142753823 0.0083954949 0.0861466280 -0.0121647115 0.0607174727 -0.0523661534 0.0370591415 -0.0533823433 0.0276586133 -0.0613659288 0.0180086991 0.0515932280 0.0342809312 -0.0258932405 0.0015579044 -0.0005565644 -0.0088436742 0.0003165996 -0.0006225120 0.0038111599 -0.0014258541 0.0001897081 -0.0016094809 -0.0011780236 -0.0039411298 -0.0014095763 0.0027461568 0.0003413730 0.0056795749 Leave Link 1003 at Wed Apr 1 13:15:24 2009, MaxMem= 157286400 cpu: 1.7 (Enter /apps/gaussian/g03_e01/g03/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.002828232 0.002233190 0.006032256 2 6 0.032047795 -0.023288265 -0.000558169 3 6 0.080173072 0.014275382 -0.008395495 4 6 -0.086146628 0.012164712 -0.060717473 5 6 0.052366153 -0.037059141 0.053382343 6 6 -0.027658613 0.061365929 -0.018008699 7 6 -0.051593228 -0.034280931 0.025893241 8 1 -0.001557904 0.000556564 0.008843674 9 1 -0.000316600 0.000622512 -0.003811160 10 1 0.001425854 -0.000189708 0.001609481 11 1 0.001178024 0.003941130 0.001409576 12 1 -0.002746157 -0.000341373 -0.005679575 ------------------------------------------------------------------- Cartesian Forces: Max 0.086146628 RMS 0.031650969 Leave Link 716 at Wed Apr 1 13:15:25 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.080056785 RMS 0.018789243 Search for a local minimum. Step number 20 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 Eigenvalues --- 0.01467 0.02046 0.02154 0.02232 0.02365 Eigenvalues --- 0.02633 0.03945 0.05767 0.06387 0.11625 Eigenvalues --- 0.13228 0.14862 0.15951 0.16030 0.16525 Eigenvalues --- 0.19278 0.23079 0.33729 0.34362 0.34510 Eigenvalues --- 0.34958 0.36544 0.36575 0.36591 0.38479 Eigenvalues --- 0.42210 0.62752 1.20399 2.64933 14.24362 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 Angle between quadratic step and forces= 75.76 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.524 Iteration 1 RMS(Cart)= 0.03430732 RMS(Int)= 0.00127415 Iteration 2 RMS(Cart)= 0.00133200 RMS(Int)= 0.00030904 Iteration 3 RMS(Cart)= 0.00000146 RMS(Int)= 0.00030904 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06605 -0.00124 0.00000 0.00397 0.00397 2.07002 R2 3.00428 -0.08006 0.00000 -0.03560 -0.03565 2.96862 R3 3.02246 -0.04450 0.00000 -0.03532 -0.03522 2.98724 R4 2.54520 0.02067 0.00000 0.01380 0.01386 2.55906 R5 3.00677 -0.06795 0.00000 -0.03579 -0.03593 2.97083 R6 2.05198 -0.00153 0.00000 -0.00066 -0.00066 2.05132 R7 2.86595 -0.01601 0.00000 -0.03574 -0.03589 2.83006 R8 2.06245 -0.00263 0.00000 0.00079 0.00079 2.06324 R9 2.85149 -0.04883 0.00000 -0.07146 -0.07126 2.78024 R10 2.05500 -0.00019 0.00000 -0.00236 -0.00236 2.05265 R11 2.04687 -0.00094 0.00000 -0.00125 -0.00125 2.04562 R12 2.05350 -0.00167 0.00000 -0.00139 -0.00139 2.05210 A1 2.01132 0.00330 0.00000 -0.01205 -0.01200 1.99931 A2 1.94339 0.01305 0.00000 -0.00929 -0.00922 1.93417 A3 2.31298 -0.01542 0.00000 0.01751 0.01718 2.33016 A4 2.05905 -0.01513 0.00000 -0.00109 -0.00134 2.05771 A5 2.17831 0.00552 0.00000 -0.00071 -0.00060 2.17771 A6 2.04582 0.00961 0.00000 0.00180 0.00191 2.04774 A7 1.38844 0.01695 0.00000 0.01480 0.01397 1.40241 A8 1.95677 -0.00995 0.00000 -0.00367 -0.00351 1.95326 A9 2.02340 0.00163 0.00000 0.01269 0.01283 2.03623 A10 1.91549 0.01823 0.00000 0.01473 0.01379 1.92928 A11 2.05036 -0.00782 0.00000 0.01098 0.00977 2.06013 A12 2.11016 -0.00496 0.00000 0.02382 0.02276 2.13292 A13 1.98669 -0.00445 0.00000 -0.00896 -0.00888 1.97781 A14 2.17418 0.00061 0.00000 -0.00252 -0.00258 2.17160 A15 2.12020 0.00408 0.00000 0.01207 0.01202 2.13223 A16 2.04186 -0.00161 0.00000 0.01118 0.01098 2.05284 A17 2.02128 -0.00001 0.00000 -0.00501 -0.00487 2.01641 A18 2.13843 0.00183 0.00000 -0.00632 -0.00619 2.13224 D1 -1.98429 -0.00547 0.00000 -0.03990 -0.03975 -2.02404 D2 0.00355 0.00265 0.00000 -0.02075 -0.02080 -0.01725 D3 0.94915 0.00269 0.00000 -0.06717 -0.06705 0.88210 D4 2.93699 0.01081 0.00000 -0.04802 -0.04810 2.88889 D5 2.69971 -0.00052 0.00000 0.04649 0.04655 2.74625 D6 -1.08241 0.00545 0.00000 0.12162 0.12165 -0.96076 D7 -0.23982 -0.00771 0.00000 0.07336 0.07349 -0.16633 D8 2.26125 -0.00174 0.00000 0.14849 0.14859 2.40985 D9 -0.00549 -0.00518 0.00000 -0.00703 -0.00710 -0.01259 D10 3.06698 -0.00109 0.00000 0.00320 0.00318 3.07016 D11 3.13615 -0.00732 0.00000 0.00137 0.00127 3.13742 D12 -0.07457 -0.00322 0.00000 0.01160 0.01155 -0.06302 D13 1.11249 -0.01302 0.00000 0.00195 0.00176 1.11425 D14 -2.44055 -0.01208 0.00000 -0.00002 -0.00003 -2.44058 D15 -2.02915 -0.01105 0.00000 -0.00581 -0.00598 -2.03513 D16 0.70100 -0.01011 0.00000 -0.00778 -0.00777 0.69323 D17 -1.28282 -0.01156 0.00000 0.03059 0.03083 -1.25199 D18 2.29995 -0.01202 0.00000 0.03196 0.03202 2.33197 D19 3.08690 -0.00808 0.00000 0.02828 0.02844 3.11534 D20 0.38648 -0.00855 0.00000 0.02965 0.02963 0.41612 D21 -0.32847 0.00310 0.00000 -0.02003 -0.01966 -0.34813 D22 2.87987 -0.00071 0.00000 -0.02930 -0.02906 2.85080 D23 -2.80396 -0.00233 0.00000 -0.09253 -0.09272 -2.89667 D24 0.40437 -0.00614 0.00000 -0.10180 -0.10211 0.30226 Item Value Threshold Converged? Maximum Force 0.080057 0.000450 NO RMS Force 0.018789 0.000300 NO Maximum Displacement 0.142504 0.001800 NO RMS Displacement 0.034601 0.001200 NO Predicted change in Energy=-7.518430D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 1 13:15:26 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 0.284110 2.128014 -0.724553 2 6 0 0.115956 1.238642 -0.107579 3 6 0 -0.109775 -1.360917 0.070610 4 6 0 1.391719 0.715737 0.645290 5 6 0 -1.310335 0.619140 -0.391783 6 6 0 -1.340503 -0.802235 -0.013205 7 6 0 1.133169 -0.454346 -0.252972 8 1 0 2.273166 1.319927 0.421521 9 1 0 -2.177533 1.264748 -0.286811 10 1 0 -2.268431 -1.342474 0.124217 11 1 0 1.924616 -0.931375 -0.823314 12 1 0 0.083841 -2.394863 0.338579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095407 0.000000 3 C 3.600010 2.615418 0.000000 4 C 2.257830 1.570927 2.626258 0.000000 5 C 2.220291 1.580779 2.361309 2.895850 0.000000 6 C 3.425164 2.509056 1.354194 3.194197 1.471237 7 C 2.758962 1.980422 1.572096 1.497603 2.672518 8 H 2.433688 2.222636 3.603952 1.091818 3.740862 9 H 2.645096 2.300630 3.361174 3.729583 1.086214 10 H 4.390918 3.521533 2.159401 4.231365 2.243242 11 H 3.472877 2.914189 2.263261 2.270187 3.613201 12 H 4.650460 3.660936 1.085513 3.388281 3.400201 6 7 8 9 10 6 C 0.000000 7 C 2.509496 0.000000 8 H 4.213213 2.214177 0.000000 9 H 2.246753 3.730573 4.507051 0.000000 10 H 1.082494 3.535807 5.272843 2.640987 0.000000 11 H 3.366593 1.085925 2.596047 4.683846 4.318386 12 H 2.165403 2.283994 4.312736 4.347146 2.585857 11 12 11 H 0.000000 12 H 2.623022 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): 6.4028401 4.3558515 2.8081408 Leave Link 202 at Wed Apr 1 13:15:27 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 196.2614919833 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 13:15:29 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.941D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Wed Apr 1 13:15:30 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 1 13:15:31 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= -228.027560788748 Leave Link 401 at Wed Apr 1 13:15:33 2009, MaxMem= 157286400 cpu: 0.2 (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 13:15:35 2009, MaxMem= 157286400 cpu: 1.5 (Enter /apps/gaussian/g03_e01/g03/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. 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-06 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. State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000377 CU -0.000254 UV -0.000640 TOTAL -227.711104 ITN= 1 MaxIt= 64 E= -227.7098333080 DE=-2.28D+02 Acc= 1.00D-06 Lan= 0 ITN= 2 MaxIt= 64 E= -227.7112898644 DE=-1.46D-03 Acc= 1.00D-06 Lan= 0 ITN= 3 MaxIt= 64 E= -227.7117952279 DE=-5.05D-04 Acc= 1.00D-06 Lan= 0 ITN= 4 MaxIt= 64 E= -227.7118605042 DE=-6.53D-05 Acc= 1.00D-06 Lan= 0 ITN= 5 MaxIt= 64 E= -227.7118547941 DE= 5.71D-06 Acc= 1.00D-06 Lan= 0 ITN= 6 MaxIt= 64 E= -227.7118410197 DE= 1.38D-05 Acc= 1.00D-06 Lan= 0 ITN= 7 MaxIt= 64 E= -227.7118297433 DE= 1.13D-05 Acc= 1.00D-06 Lan= 0 ITN= 8 MaxIt= 64 E= -227.7118220524 DE= 7.69D-06 Acc= 1.00D-06 Lan= 0 ITN= 9 MaxIt= 64 E= -227.7118171168 DE= 4.94D-06 Acc= 1.00D-06 Lan= 0 ITN= 10 MaxIt= 64 E= -227.7118140230 DE= 3.09D-06 Acc= 1.00D-06 Lan= 0 ITN= 11 MaxIt= 64 E= -227.7118121000 DE= 1.92D-06 Acc= 1.00D-06 Lan= 0 ITN= 12 MaxIt= 64 E= -227.7118109067 DE= 1.19D-06 Acc= 1.00D-06 Lan= 0 ITN= 13 MaxIt= 64 E= -227.7118101648 DE= 7.42D-07 Acc= 1.00D-06 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.7559756147 ( 135) 0.6486358 ( 124) 0.4670872 ( 76)-0.2317595 ( 149)-0.1901583 ( 141) 0.1873325 ( 158)-0.1666611 ( 40)-0.1547745 ( 137)-0.1547571 ( 120) 0.1348300 ( 116)-0.1057136 ( 140)-0.1049292 ( 98)-0.0982480 ( 110)-0.0922729 ( 86)-0.0897087 ( 73) 0.0841939 ( 83)-0.0768215 ( 69) 0.0713988 ( 113)-0.0690647 ( 90)-0.0606667 ( 56) 0.0596563 ( 136)-0.0540484 ( 35) 0.0525965 ( 102)-0.0516969 ( 125)-0.0477289 ( 74)-0.0472775 ( 147) 0.0446965 ( 75) 0.0444960 ( 161) 0.0441033 ( 36) 0.0418224 ( 93) 0.0401408 ( 101)-0.0394820 ( 107) 0.0392632 ( 165) 0.0384701 ( 37) 0.0383804 ( 47)-0.0383518 ( 104)-0.0383429 ( 57)-0.0355705 ( 133) 0.0353147 ( 43) 0.0352440 ( 103) 0.0350873 ( 117) 0.0344213 ( 175)-0.0329417 ( 163) 0.0324057 ( 99) 0.0321679 ( 129)-0.0317344 ( 172)-0.0316816 ( 122)-0.0292515 ( 39)-0.0281618 ( 155) 0.0274433 ( 62)-0.0271334 ( ( 2) EIGENVALUE -227.7118097022 ( 124) 0.6180593 ( 135)-0.3906566 ( 141) 0.2468821 ( 107)-0.2237937 ( 149) 0.2151235 ( 93)-0.2138787 ( 113) 0.2011760 ( 158) 0.1797960 ( 40) 0.1717391 ( 116)-0.1631659 ( 86)-0.1380935 ( 140) 0.1056888 ( 83)-0.1024434 ( 73) 0.1022195 ( 126) 0.0851235 ( 129)-0.0772291 ( 56)-0.0770895 ( 95) 0.0715946 ( 110)-0.0684167 ( 76)-0.0603078 ( 98) 0.0591903 ( 75)-0.0561884 ( 69)-0.0494559 ( 125)-0.0448221 ( 88)-0.0438446 ( 47)-0.0435825 ( 78) 0.0428995 ( 147) 0.0424427 ( 74) 0.0421992 ( 43)-0.0414764 ( 104)-0.0407816 ( 63) 0.0405129 ( 117)-0.0399338 ( 71)-0.0382058 ( 137)-0.0365869 ( 51) 0.0345174 ( 133)-0.0344796 ( 36) 0.0339877 ( 59)-0.0338762 ( 109) 0.0329167 ( 157) 0.0317566 ( 142)-0.0309628 ( 14)-0.0283489 ( 45) 0.0269695 ( 131)-0.0253987 ( 87) 0.0217776 ( 175) 0.0212311 ( 34)-0.0206289 ( 136) 0.0196537 ( 57)-0.0195314 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.538525D+00 2 0.691545D+00 0.140629D+01 3 -0.289863D+00 -0.127135D+00 0.298752D+00 4 0.125125D+00 0.116837D+00 0.335225D+00 0.175027D+01 5 0.212711D-01 -0.811479D-01 0.155443D-02 0.338221D-01 0.121873D+00 6 -0.486731D-02 0.206754D-01 0.540924D-01 0.853179D-03 0.692347D-02 6 6 0.188429D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 0.797534D+00 2 -0.691538D+00 0.112928D+01 3 0.289859D+00 0.127129D+00 0.400321D+00 4 -0.125121D+00 -0.116841D+00 -0.335236D+00 0.166911D+01 5 -0.212757D-01 0.811528D-01 -0.155400D-02 -0.338268D-01 0.129513D+00 6 0.486747D-02 -0.206786D-01 -0.540928D-01 -0.855714D-03 -0.692386D-02 6 6 0.187424D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 0.327159D+00 2 0.198117D+00 -0.310473D+00 3 -0.757315D-01 0.474357D+00 -0.535189D-01 4 0.367302D+00 -0.518660D-01 -0.184923D+00 0.361855D-01 5 0.228104D-01 0.421759D-02 -0.888947D-02 0.550747D-01 0.767736D-02 6 -0.400573D-01 -0.223568D-02 -0.247183D-02 0.414471D-02 -0.403566D-02 6 6 -0.703034D-02 Density Matrix for State 1 1 2 3 4 5 1 0.538525D+00 2 0.691545D+00 0.140629D+01 3 -0.289863D+00 -0.127135D+00 0.298752D+00 4 0.125125D+00 0.116837D+00 0.335225D+00 0.175027D+01 5 0.212711D-01 -0.811479D-01 0.155443D-02 0.338221D-01 0.121873D+00 6 -0.486731D-02 0.206754D-01 0.540924D-01 0.853179D-03 0.692347D-02 6 6 0.188429D+01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.668029D+00 2 0.360248D-05 0.126779D+01 3 -0.180315D-05 -0.324890D-05 0.349536D+00 4 0.213264D-05 -0.196311D-05 -0.551419D-05 0.170969D+01 5 -0.230576D-05 0.244685D-05 0.212414D-06 -0.234588D-05 0.125693D+00 6 0.814387D-07 -0.161399D-05 -0.208833D-06 -0.126764D-05 -0.191298D-06 6 6 0.187927D+01 MCSCF converged. Leave Link 510 at Wed Apr 1 13:15:38 2009, MaxMem= 157286400 cpu: 1.4 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 36 NBasis= 36 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 36 NOA= 21 NOB= 21 NVA= 15 NVB= 15 Leave Link 801 at Wed Apr 1 13:15:39 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Not using compressed storage, NAtomX= 12. Will process 12 centers per pass. Leave Link 1101 at Wed Apr 1 13:15:40 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1003.exe) Gradient Difference/Derivative Coupling Calculation CP-MCSCF equations will not be solved NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 6 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 12. State 2 State 1 Energy difference= -0.0441659 Derivative Coupling -0.0030618155 0.0040895121 0.0067087120 -0.0543789349 0.0392902402 0.0181392155 0.0013115622 0.0055126590 -0.0056381426 -0.0129548576 -0.0153973876 -0.0494644288 0.0243209398 0.0122759909 -0.0000586092 0.0039299099 -0.0005500472 0.0045039498 0.0335568742 -0.0390823992 0.0249294826 0.0018450182 0.0006194347 0.0012131809 0.0013793749 -0.0001529942 -0.0037088319 -0.0000968283 -0.0000869041 0.0001896362 0.0039439896 -0.0068328909 0.0054130309 0.0002047675 0.0003147862 -0.0022271954 Unscaled Gradient Difference 0.0033222040 -0.0075528358 -0.0023279651 -0.1115608444 -0.0179288430 -0.0347102131 -0.0571715377 0.0011632477 0.0014475456 0.0440098213 -0.0782452524 0.0012249612 0.0550655386 0.0581155895 -0.0028822594 0.0326613229 -0.0574181526 0.0103687781 0.0282030234 0.1042795921 0.0358558186 0.0030066939 -0.0040620650 -0.0009731646 0.0013390771 0.0007568483 -0.0060627194 0.0000620803 0.0001624295 0.0013999771 0.0003807703 -0.0014230458 -0.0096321494 0.0006818502 0.0021524874 0.0062913904 Gradient of iOther State -0.0022542257 0.0012126140 -0.0105669792 0.0929374738 -0.0119781895 0.0193036811 -0.0366603225 -0.0129098009 0.0096328745 0.0616898316 0.0500163979 0.0858268788 -0.1028727575 -0.0258953136 -0.0494518217 0.0021743138 -0.0067721100 0.0021222808 -0.0067319166 0.0013863563 -0.0637569493 -0.0019566610 0.0034502677 -0.0090329522 -0.0025998200 -0.0011213626 0.0118737506 -0.0011786905 0.0006663916 -0.0018221088 -0.0048902908 0.0030493685 0.0022173353 0.0023430653 -0.0011046193 0.0036540100 Gradient of iVec State. 0.0010679783 -0.0063402218 -0.0128949443 -0.0186233706 -0.0299070325 -0.0154065320 -0.0938318601 -0.0117465533 0.0110804201 0.1056996530 -0.0282288545 0.0870518400 -0.0478072189 0.0322202759 -0.0523340811 0.0348356368 -0.0641902625 0.0124910588 0.0214711068 0.1056659484 -0.0279011307 0.0010500329 -0.0006117973 -0.0100061167 -0.0012607429 -0.0003645143 0.0058110312 -0.0011166102 0.0008288211 -0.0004221317 -0.0045095205 0.0016263228 -0.0074148141 0.0030249155 0.0010478681 0.0099454004 The angle between DerCp and UGrDif has cos= 0.212 and it is: 1.357 rad or : 77.74 degrees. The length**2 of DerCp is:0.0120 and GrDif is:0.0494 But the length of DerCp is:0.1095 and GrDif is:0.2223 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.1095) and UGrDif(L=0.2223) is 77.74 degs Angle of Force (L=0.2336) and UGrDif(L=0.2223) is 53.85 degs Angle of Force (L=0.2336) and DerCp (L=0.1095) is 115.01 degs Angle of UGrDif(L=0.2223) and DerCp (L=0.1095) is 77.74 degs Angle of UGrDif(L=0.2223) and Force (L=0.1357) is 90.00 degs Angle of Dercpl(L=0.1095) and Force (L=0.1357) is 90.00 degs Projected Gradient of iVec State. -0.0051666599 0.0043175591 -0.0029379622 -0.0017668276 0.0316196931 0.0327710962 -0.0494601168 -0.0058657845 0.0030930505 0.0569145715 0.0114444075 0.0255604899 -0.0592135934 0.0037819290 -0.0502498610 0.0152168819 -0.0219138070 0.0102506025 0.0414689859 -0.0201985297 -0.0241929752 0.0010604024 0.0031852886 -0.0077924843 -0.0005731944 -0.0011180132 0.0058041761 -0.0012816253 0.0006008959 -0.0012371137 0.0000355372 -0.0056768916 0.0064191451 0.0027656385 -0.0001767473 0.0025118360 Projected Ivec Gradient: RMS= 0.02262 MAX= 0.05921 SCoeff= 0.3973036272527175 Scaled Projected Gradient of iVec State. -0.0038467362 0.0013167901 -0.0038628712 -0.0460903558 0.0244964988 0.0189806026 -0.0721745761 -0.0054036220 0.0036681656 0.0743998332 -0.0196427151 0.0260471715 -0.0373358552 0.0268714635 -0.0513949931 0.0281933440 -0.0447262473 0.0143701556 0.0526741494 0.0212321305 -0.0099473284 0.0022549728 0.0015714155 -0.0081791261 -0.0000411742 -0.0008173146 0.0033954357 -0.0012569606 0.0006654297 -0.0006808977 0.0001868187 -0.0062422729 0.0025922572 0.0030365400 0.0006784438 0.0050114283 Leave Link 1003 at Wed Apr 1 13:15:43 2009, MaxMem= 157286400 cpu: 1.7 (Enter /apps/gaussian/g03_e01/g03/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.003846736 -0.001316790 0.003862871 2 6 0.046090356 -0.024496499 -0.018980603 3 6 0.072174576 0.005403622 -0.003668166 4 6 -0.074399833 0.019642715 -0.026047171 5 6 0.037335855 -0.026871464 0.051394993 6 6 -0.028193344 0.044726247 -0.014370156 7 6 -0.052674149 -0.021232131 0.009947328 8 1 -0.002254973 -0.001571415 0.008179126 9 1 0.000041174 0.000817315 -0.003395436 10 1 0.001256961 -0.000665430 0.000680898 11 1 -0.000186819 0.006242273 -0.002592257 12 1 -0.003036540 -0.000678444 -0.005011428 ------------------------------------------------------------------- Cartesian Forces: Max 0.074399833 RMS 0.026988078 Leave Link 716 at Wed Apr 1 13:15:44 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.073310074 RMS 0.015881114 Search for a local minimum. Step number 21 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 Eigenvalues --- 0.01455 0.01626 0.02092 0.02159 0.02324 Eigenvalues --- 0.02530 0.03816 0.05840 0.06405 0.13071 Eigenvalues --- 0.14757 0.15317 0.15860 0.16051 0.16566 Eigenvalues --- 0.19349 0.22977 0.33811 0.34380 0.34657 Eigenvalues --- 0.36289 0.36542 0.36562 0.36824 0.39602 Eigenvalues --- 0.41837 0.63451 1.08473 2.58648 13.87632 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 Angle between quadratic step and forces= 79.02 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.380 Iteration 1 RMS(Cart)= 0.03750162 RMS(Int)= 0.00187604 Iteration 2 RMS(Cart)= 0.00175528 RMS(Int)= 0.00047911 Iteration 3 RMS(Cart)= 0.00000185 RMS(Int)= 0.00047911 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047911 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07002 -0.00254 0.00000 -0.00118 -0.00118 2.06884 R2 2.96862 -0.07331 0.00000 -0.02159 -0.02152 2.94710 R3 2.98724 -0.03037 0.00000 -0.03177 -0.03150 2.95574 R4 2.55906 0.01790 0.00000 0.03066 0.03057 2.58962 R5 2.97083 -0.05259 0.00000 -0.03764 -0.03796 2.93287 R6 2.05132 -0.00108 0.00000 -0.00047 -0.00047 2.05086 R7 2.83006 -0.00489 0.00000 -0.02814 -0.02831 2.80175 R8 2.06324 -0.00431 0.00000 -0.00349 -0.00349 2.05975 R9 2.78024 -0.03636 0.00000 -0.05955 -0.05930 2.72094 R10 2.05265 0.00003 0.00000 -0.00211 -0.00211 2.05054 R11 2.04562 -0.00066 0.00000 -0.00121 -0.00121 2.04441 R12 2.05210 -0.00160 0.00000 -0.00156 -0.00156 2.05055 A1 1.99931 0.00065 0.00000 -0.00195 -0.00256 1.99675 A2 1.93417 0.01027 0.00000 -0.01871 -0.01920 1.91497 A3 2.33016 -0.00925 0.00000 0.01093 0.01092 2.34108 A4 2.05771 -0.01531 0.00000 -0.00858 -0.00898 2.04872 A5 2.17771 0.00514 0.00000 -0.00123 -0.00144 2.17627 A6 2.04774 0.01017 0.00000 0.00950 0.00927 2.05701 A7 1.40241 0.00110 0.00000 -0.00640 -0.00669 1.39572 A8 1.95326 -0.00954 0.00000 -0.01554 -0.01543 1.93783 A9 2.03623 -0.00025 0.00000 -0.00058 -0.00081 2.03542 A10 1.92928 0.01807 0.00000 0.01076 0.00978 1.93906 A11 2.06013 -0.00967 0.00000 0.01654 0.01436 2.07449 A12 2.13292 -0.00287 0.00000 0.02921 0.02718 2.16010 A13 1.97781 -0.01134 0.00000 -0.01701 -0.01666 1.96115 A14 2.17160 0.00396 0.00000 0.00127 0.00100 2.17261 A15 2.13223 0.00730 0.00000 0.01466 0.01438 2.14661 A16 2.05284 0.00268 0.00000 -0.00259 -0.00269 2.05015 A17 2.01641 -0.00220 0.00000 0.00334 0.00338 2.01979 A18 2.13224 -0.00186 0.00000 0.00311 0.00316 2.13540 D1 -2.02404 -0.00004 0.00000 0.02340 0.02368 -2.00036 D2 -0.01725 0.00009 0.00000 0.02044 0.02058 0.00334 D3 0.88210 0.01148 0.00000 -0.03719 -0.03699 0.84511 D4 2.88889 0.01162 0.00000 -0.04016 -0.04009 2.84880 D5 2.74625 -0.00396 0.00000 0.00586 0.00615 2.75240 D6 -0.96076 0.00433 0.00000 0.10416 0.10442 -0.85634 D7 -0.16633 -0.01431 0.00000 0.06329 0.06333 -0.10300 D8 2.40985 -0.00602 0.00000 0.16159 0.16159 2.57144 D9 -0.01259 -0.00019 0.00000 -0.00366 -0.00369 -0.01628 D10 3.07016 -0.00163 0.00000 -0.02376 -0.02363 3.04653 D11 3.13742 -0.00011 0.00000 0.04166 0.04148 -3.10428 D12 -0.06302 -0.00156 0.00000 0.02156 0.02154 -0.04148 D13 1.11425 -0.00324 0.00000 0.03137 0.03133 1.14558 D14 -2.44058 -0.00702 0.00000 0.04139 0.04144 -2.39915 D15 -2.03513 -0.00333 0.00000 -0.01058 -0.01073 -2.04585 D16 0.69323 -0.00710 0.00000 -0.00056 -0.00062 0.69261 D17 -1.25199 -0.02039 0.00000 -0.00658 -0.00648 -1.25848 D18 2.33197 -0.01637 0.00000 -0.01723 -0.01723 2.31474 D19 3.11534 -0.01024 0.00000 0.01383 0.01392 3.12927 D20 0.41612 -0.00622 0.00000 0.00318 0.00318 0.41930 D21 -0.34813 -0.00022 0.00000 -0.02817 -0.02777 -0.37590 D22 2.85080 0.00130 0.00000 -0.00811 -0.00768 2.84312 D23 -2.89667 -0.00677 0.00000 -0.12613 -0.12649 -3.02317 D24 0.30226 -0.00526 0.00000 -0.10607 -0.10641 0.19585 Item Value Threshold Converged? Maximum Force 0.073310 0.000450 NO RMS Force 0.015881 0.000300 NO Maximum Displacement 0.184572 0.001800 NO RMS Displacement 0.037896 0.001200 NO Predicted change in Energy=-5.406385D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 1 13:15:46 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.273319 2.104161 -0.691117 2 6 0 0.113814 1.220596 -0.064682 3 6 0 -0.095462 -1.348458 0.089341 4 6 0 1.397178 0.697613 0.650598 5 6 0 -1.291025 0.604185 -0.369487 6 6 0 -1.341565 -0.783741 0.010379 7 6 0 1.120200 -0.445866 -0.251572 8 1 0 2.261022 1.315306 0.405109 9 1 0 -2.157449 1.257273 -0.384482 10 1 0 -2.268910 -1.325626 0.140009 11 1 0 1.892069 -0.905461 -0.860207 12 1 0 0.096809 -2.389983 0.326112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094783 0.000000 3 C 3.558889 2.582162 0.000000 4 C 2.245359 1.559538 2.594107 0.000000 5 C 2.191015 1.564110 2.335103 2.876758 0.000000 6 C 3.382296 2.478131 1.370369 3.178837 1.439858 7 C 2.722691 1.955719 1.552008 1.482624 2.632587 8 H 2.403116 2.200039 3.570485 1.089971 3.704420 9 H 2.592273 2.293960 3.356506 3.744327 1.085099 10 H 4.349384 3.493211 2.174158 4.218341 2.222615 11 H 3.421516 2.883604 2.246813 2.257719 3.556954 12 H 4.611208 3.631706 1.085266 3.365932 3.372681 6 7 8 9 10 6 C 0.000000 7 C 2.498613 0.000000 8 H 4.188131 2.198734 0.000000 9 H 2.233231 3.696124 4.488842 0.000000 10 H 1.081856 3.523263 5.250246 2.637969 0.000000 11 H 3.350989 1.085102 2.582432 4.615445 4.300084 12 H 2.179132 2.271704 4.291763 4.346159 2.600791 11 12 11 H 0.000000 12 H 2.614215 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): 6.5503006 4.4122706 2.8609099 Leave Link 202 at Wed Apr 1 13:15:47 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 197.8255857488 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 13:15:48 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.953D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Wed Apr 1 13:15:50 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 1 13:15:51 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69D-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= -228.037018185253 Leave Link 401 at Wed Apr 1 13:15:53 2009, MaxMem= 157286400 cpu: 0.2 (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 13:15:56 2009, MaxMem= 157286400 cpu: 1.5 (Enter /apps/gaussian/g03_e01/g03/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. 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-06 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. State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000438 CU -0.000282 UV -0.000681 TOTAL -227.714901 ITN= 1 MaxIt= 64 E= -227.7134992771 DE=-2.28D+02 Acc= 1.00D-06 Lan= 0 ITN= 2 MaxIt= 64 E= -227.7151085629 DE=-1.61D-03 Acc= 1.00D-06 Lan= 0 ITN= 3 MaxIt= 64 E= -227.7153607637 DE=-2.52D-04 Acc= 1.00D-06 Lan= 0 ITN= 4 MaxIt= 64 E= -227.7153727275 DE=-1.20D-05 Acc= 1.00D-06 Lan= 0 ITN= 5 MaxIt= 64 E= -227.7153467096 DE= 2.60D-05 Acc= 1.00D-06 Lan= 0 ITN= 6 MaxIt= 64 E= -227.7153225580 DE= 2.42D-05 Acc= 1.00D-06 Lan= 0 ITN= 7 MaxIt= 64 E= -227.7153057825 DE= 1.68D-05 Acc= 1.00D-06 Lan= 0 ITN= 8 MaxIt= 64 E= -227.7152951033 DE= 1.07D-05 Acc= 1.00D-06 Lan= 0 ITN= 9 MaxIt= 64 E= -227.7152885242 DE= 6.58D-06 Acc= 1.00D-06 Lan= 0 ITN= 10 MaxIt= 64 E= -227.7152845151 DE= 4.01D-06 Acc= 1.00D-06 Lan= 0 ITN= 11 MaxIt= 64 E= -227.7152820742 DE= 2.44D-06 Acc= 1.00D-06 Lan= 0 ITN= 12 MaxIt= 64 E= -227.7152805818 DE= 1.49D-06 Acc= 1.00D-06 Lan= 0 ITN= 13 MaxIt= 64 E= -227.7152796633 DE= 9.19D-07 Acc= 1.00D-06 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.7617762839 ( 135) 0.6410158 ( 124) 0.4970197 ( 76)-0.2187446 ( 141) 0.1824567 ( 149)-0.1662713 ( 40)-0.1547520 ( 158)-0.1501902 ( 137)-0.1390888 ( 120) 0.1330002 ( 116)-0.1268229 ( 140)-0.1158609 ( 86)-0.0870935 ( 98)-0.0861700 ( 110)-0.0827422 ( 73) 0.0821579 ( 83)-0.0737662 ( 113)-0.0728559 ( 69) 0.0626913 ( 147) 0.0595590 ( 93) 0.0595105 ( 90)-0.0543107 ( 125)-0.0540224 ( 136)-0.0529287 ( 107) 0.0528544 ( 56) 0.0522852 ( 36) 0.0503452 ( 102)-0.0494152 ( 74)-0.0466317 ( 47)-0.0450827 ( 75) 0.0446591 ( 35) 0.0441189 ( 165) 0.0416722 ( 175)-0.0408243 ( 129)-0.0402518 ( 43) 0.0391673 ( 103) 0.0389229 ( 57)-0.0372171 ( 163) 0.0370598 ( 161) 0.0363580 ( 104)-0.0363359 ( 101)-0.0352181 ( 39)-0.0335342 ( 37) 0.0330198 ( 122)-0.0319851 ( 133) 0.0316622 ( 172)-0.0297737 ( 143) 0.0289060 ( 117) 0.0286226 ( 99) 0.0282443 ( 78) 0.0269207 ( ( 2) EIGENVALUE -227.7152790934 ( 124) 0.6116466 ( 135)-0.4252939 ( 141) 0.2246929 ( 107)-0.2159367 ( 93)-0.2096488 ( 149) 0.2061007 ( 113) 0.1848242 ( 40) 0.1793666 ( 158) 0.1729759 ( 116)-0.1621081 ( 86)-0.1233793 ( 140) 0.1146095 ( 83)-0.0916650 ( 73) 0.0877051 ( 76)-0.0821967 ( 129)-0.0751976 ( 56)-0.0728179 ( 126) 0.0724188 ( 75)-0.0712399 ( 110)-0.0663568 ( 95) 0.0656738 ( 74) 0.0645283 ( 147) 0.0601000 ( 98) 0.0565358 ( 125)-0.0548681 ( 47)-0.0546360 ( 137)-0.0502291 ( 69)-0.0475652 ( 43)-0.0445308 ( 78) 0.0402511 ( 157) 0.0400337 ( 109) 0.0372527 ( 36) 0.0371541 ( 117)-0.0368534 ( 63) 0.0367748 ( 88)-0.0353062 ( 104)-0.0343041 ( 71)-0.0341766 ( 133)-0.0328969 ( 87) 0.0327244 ( 131)-0.0324439 ( 175) 0.0323457 ( 59)-0.0315895 ( 51) 0.0301584 ( 142)-0.0274285 ( 14)-0.0271353 ( 45) 0.0245710 ( 154) 0.0244370 ( 136) 0.0229795 ( 46) 0.0228953 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.557719D+00 2 0.751618D+00 0.140458D+01 3 -0.270465D+00 -0.863750D-01 0.269939D+00 4 0.102475D+00 0.131388D+00 0.345724D+00 0.175845D+01 5 0.216178D-01 -0.988923D-01 0.203577D-02 0.253858D-01 0.125244D+00 6 -0.177998D-01 0.205554D-01 0.548013D-01 -0.396798D-02 0.575443D-02 6 6 0.188407D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 0.777370D+00 2 -0.751608D+00 0.117186D+01 3 0.270461D+00 0.863720D-01 0.366546D+00 4 -0.102473D+00 -0.131392D+00 -0.345734D+00 0.167922D+01 5 -0.216199D-01 0.988960D-01 -0.203486D-02 -0.253894D-01 0.132102D+00 6 0.178000D-01 -0.205580D-01 -0.547993D-01 0.396741D-02 -0.575483D-02 6 6 0.187291D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 0.338346D+00 2 0.153291D+00 -0.332657D+00 3 -0.441183D-01 0.467781D+00 -0.463504D-01 4 0.370023D+00 -0.474216D-01 -0.177491D+00 0.396119D-01 5 0.245435D-01 0.111045D-01 -0.620970D-02 0.721260D-01 0.942042D-02 6 -0.527289D-01 -0.788668D-03 -0.155743D-01 0.290513D-02 -0.313730D-02 6 6 -0.837060D-02 Density Matrix for State 1 1 2 3 4 5 1 0.557719D+00 2 0.751618D+00 0.140458D+01 3 -0.270465D+00 -0.863750D-01 0.269939D+00 4 0.102475D+00 0.131388D+00 0.345724D+00 0.175845D+01 5 0.216178D-01 -0.988923D-01 0.203577D-02 0.253858D-01 0.125244D+00 6 -0.177998D-01 0.205554D-01 0.548013D-01 -0.396798D-02 0.575443D-02 6 6 0.188407D+01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.667544D+00 2 0.523508D-05 0.128822D+01 3 -0.215384D-05 -0.148148D-05 0.318243D+00 4 0.941633D-06 -0.195889D-05 -0.495135D-05 0.171883D+01 5 -0.102612D-05 0.185945D-05 0.456264D-06 -0.180485D-05 0.128673D+00 6 0.896138D-07 -0.128182D-05 0.102813D-05 -0.287896D-06 -0.201185D-06 6 6 0.187849D+01 MCSCF converged. Leave Link 510 at Wed Apr 1 13:15:58 2009, MaxMem= 157286400 cpu: 1.4 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 36 NBasis= 36 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 36 NOA= 21 NOB= 21 NVA= 15 NVB= 15 Leave Link 801 at Wed Apr 1 13:15:59 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Not using compressed storage, NAtomX= 12. Will process 12 centers per pass. Leave Link 1101 at Wed Apr 1 13:16:01 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1003.exe) Gradient Difference/Derivative Coupling Calculation CP-MCSCF equations will not be solved NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 6 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 12. State 2 State 1 Energy difference= -0.0464972 Derivative Coupling -0.0030346893 0.0040769749 0.0067323597 -0.0580821834 0.0383283617 0.0191252778 -0.0006141552 0.0071789117 -0.0061698285 -0.0141360327 -0.0146737341 -0.0504940501 0.0266854088 0.0176521382 -0.0009077125 0.0067338795 -0.0046538721 0.0054675847 0.0342853167 -0.0413127816 0.0252023919 0.0019128822 0.0005969554 0.0011940473 0.0017190590 -0.0004591875 -0.0032506417 -0.0001034973 -0.0001107361 0.0003505909 0.0044936209 -0.0071469432 0.0051680751 0.0001403909 0.0005239124 -0.0024180947 Unscaled Gradient Difference 0.0032287185 -0.0080548961 -0.0026667365 -0.1135349985 -0.0183313762 -0.0344436676 -0.0708900534 0.0015478965 0.0023479055 0.0429787619 -0.0792921011 0.0000378239 0.0598392435 0.0684013518 -0.0050593611 0.0408951827 -0.0718337002 0.0122143328 0.0321982783 0.1095408585 0.0350425415 0.0031829832 -0.0043851094 -0.0009208961 0.0015676798 0.0004686156 -0.0055546058 0.0002394639 0.0003100588 0.0019293178 -0.0005893702 -0.0005845597 -0.0109025255 0.0008841103 0.0022129615 0.0079758711 Gradient of iOther State -0.0040769302 -0.0000100500 -0.0114520210 0.0964416368 -0.0172987185 0.0282861106 -0.0133907791 -0.0088023674 0.0098460850 0.0581938262 0.0420507723 0.0771331518 -0.0971899577 -0.0450308735 -0.0468465467 -0.0107333315 0.0186033320 -0.0022617231 -0.0165984506 0.0046910097 -0.0573567017 -0.0043132290 0.0034361898 -0.0101704774 -0.0039486657 -0.0005294186 0.0092343023 -0.0011869533 0.0013052443 -0.0016311384 -0.0055568655 0.0030301230 0.0027912904 0.0023596995 -0.0014452430 0.0024276683 Gradient of iVec State. -0.0008482116 -0.0080649461 -0.0141187575 -0.0170933617 -0.0356300947 -0.0061575570 -0.0842808325 -0.0072544709 0.0121939905 0.1011725881 -0.0372413289 0.0771709757 -0.0373507142 0.0233704783 -0.0519059077 0.0301618512 -0.0532303682 0.0099526097 0.0155998277 0.1142318682 -0.0223141601 -0.0011302458 -0.0009489196 -0.0110913735 -0.0023809860 -0.0000608030 0.0036796965 -0.0009474894 0.0016153031 0.0002981794 -0.0061462356 0.0024455632 -0.0081112352 0.0032438099 0.0007677185 0.0104035393 The angle between DerCp and UGrDif has cos= 0.243 and it is: 1.325 rad or : 75.94 degrees. The length**2 of DerCp is:0.0131 and GrDif is:0.0574 But the length of DerCp is:0.1144 and GrDif is:0.2397 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.1144) and UGrDif(L=0.2397) is 75.94 degs Angle of Force (L=0.2222) and UGrDif(L=0.2397) is 51.16 degs Angle of Force (L=0.2222) and DerCp (L=0.1144) is 114.12 degs Angle of UGrDif(L=0.2397) and DerCp (L=0.1144) is 75.94 degs Angle of UGrDif(L=0.2397) and Force (L=0.1160) is 90.00 degs Angle of Dercpl(L=0.1144) and Force (L=0.1160) is 90.00 degs Projected Gradient of iVec State. -0.0066730605 0.0024212750 -0.0044147800 -0.0030768346 0.0218703482 0.0406414479 -0.0342492597 -0.0000502572 0.0033695638 0.0540410705 0.0025253282 0.0186787611 -0.0492852697 -0.0051520640 -0.0493354528 0.0086862250 -0.0072007731 0.0075403711 0.0322501555 -0.0120113275 -0.0182165123 -0.0011937527 0.0028811077 -0.0090496595 -0.0015126888 -0.0009279110 0.0038918560 -0.0012387319 0.0012651477 -0.0006768790 -0.0005213752 -0.0054111861 0.0056766456 0.0027735222 -0.0002096880 0.0018946382 Projected Ivec Gradient: RMS= 0.01933 MAX= 0.05404 SCoeff= 0.3879825249130299 Scaled Projected Gradient of iVec State. -0.0054203741 -0.0007038839 -0.0054494272 -0.0471264300 0.0147580946 0.0272779068 -0.0617533616 0.0005502996 0.0042805101 0.0707160790 -0.0282386214 0.0186934361 -0.0260686889 0.0213864652 -0.0512983965 0.0245528412 -0.0350709935 0.0122793187 0.0447425248 0.0304886113 -0.0046206185 0.0000411891 0.0011797619 -0.0094069511 -0.0009044565 -0.0007460963 0.0017367660 -0.0011458241 0.0013854452 0.0000716626 -0.0007500406 -0.0056379851 0.0014466562 0.0031165416 0.0006489024 0.0049891368 Leave Link 1003 at Wed Apr 1 13:16:04 2009, MaxMem= 157286400 cpu: 1.7 (Enter /apps/gaussian/g03_e01/g03/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.005420374 0.000703884 0.005449427 2 6 0.047126430 -0.014758095 -0.027277907 3 6 0.061753362 -0.000550300 -0.004280510 4 6 -0.070716079 0.028238621 -0.018693436 5 6 0.026068689 -0.021386465 0.051298396 6 6 -0.024552841 0.035070994 -0.012279319 7 6 -0.044742525 -0.030488611 0.004620619 8 1 -0.000041189 -0.001179762 0.009406951 9 1 0.000904456 0.000746096 -0.001736766 10 1 0.001145824 -0.001385445 -0.000071663 11 1 0.000750041 0.005637985 -0.001446656 12 1 -0.003116542 -0.000648902 -0.004989137 ------------------------------------------------------------------- Cartesian Forces: Max 0.070716079 RMS 0.024773390 Leave Link 716 at Wed Apr 1 13:16:05 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.064643492 RMS 0.013899263 Search for a local minimum. Step number 22 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 Eigenvalues --- 0.01483 0.01803 0.02097 0.02179 0.02300 Eigenvalues --- 0.02459 0.04057 0.05879 0.07027 0.13496 Eigenvalues --- 0.14728 0.15215 0.15880 0.16019 0.16634 Eigenvalues --- 0.19884 0.25637 0.33439 0.34376 0.34616 Eigenvalues --- 0.35917 0.36532 0.36550 0.36628 0.40324 Eigenvalues --- 0.41677 0.62891 0.89473 2.52570 13.65522 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 Angle between quadratic step and forces= 77.50 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.573 Iteration 1 RMS(Cart)= 0.02858377 RMS(Int)= 0.00179461 Iteration 2 RMS(Cart)= 0.00139841 RMS(Int)= 0.00086093 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00086093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06884 -0.00164 0.00000 0.00032 0.00032 2.06917 R2 2.94710 -0.06464 0.00000 -0.01764 -0.01753 2.92957 R3 2.95574 -0.02028 0.00000 -0.02963 -0.02916 2.92658 R4 2.58962 0.01684 0.00000 0.03546 0.03541 2.62503 R5 2.93287 -0.04306 0.00000 -0.03810 -0.03860 2.89427 R6 2.05086 -0.00097 0.00000 -0.00065 -0.00065 2.05020 R7 2.80175 0.00759 0.00000 -0.01990 -0.02041 2.78135 R8 2.05975 -0.00278 0.00000 -0.00044 -0.00044 2.05931 R9 2.72094 -0.02454 0.00000 -0.06205 -0.06157 2.65937 R10 2.05054 -0.00033 0.00000 -0.00308 -0.00308 2.04746 R11 2.04441 -0.00030 0.00000 -0.00066 -0.00066 2.04375 R12 2.05055 -0.00114 0.00000 -0.00120 -0.00120 2.04934 A1 1.99675 0.00056 0.00000 -0.00070 -0.00119 1.99556 A2 1.91497 0.01402 0.00000 0.00107 0.00058 1.91555 A3 2.34108 -0.01249 0.00000 0.00407 0.00493 2.34601 A4 2.04872 -0.01491 0.00000 0.00015 -0.00012 2.04860 A5 2.17627 0.00522 0.00000 -0.00757 -0.00796 2.16831 A6 2.05701 0.00973 0.00000 0.00515 0.00473 2.06174 A7 1.39572 0.00582 0.00000 0.00563 0.00559 1.40131 A8 1.93783 -0.00887 0.00000 -0.00115 -0.00111 1.93672 A9 2.03542 0.00123 0.00000 0.00847 0.00840 2.04382 A10 1.93906 0.01873 0.00000 0.01641 0.01485 1.95391 A11 2.07449 -0.01061 0.00000 0.01864 0.01448 2.08897 A12 2.16010 -0.00391 0.00000 0.02848 0.02467 2.18477 A13 1.96115 -0.00779 0.00000 -0.00782 -0.00687 1.95428 A14 2.17261 0.00173 0.00000 -0.00687 -0.00748 2.16513 A15 2.14661 0.00606 0.00000 0.01313 0.01255 2.15916 A16 2.05015 0.00226 0.00000 0.00890 0.00847 2.05861 A17 2.01979 -0.00181 0.00000 0.00365 0.00376 2.02355 A18 2.13540 -0.00121 0.00000 -0.00347 -0.00345 2.13196 D1 -2.00036 -0.00363 0.00000 -0.03083 -0.03081 -2.03117 D2 0.00334 -0.00017 0.00000 -0.01982 -0.01988 -0.01654 D3 0.84511 0.00909 0.00000 -0.00969 -0.00947 0.83563 D4 2.84880 0.01255 0.00000 0.00133 0.00145 2.85026 D5 2.75240 -0.00411 0.00000 0.01978 0.01980 2.77221 D6 -0.85634 0.00364 0.00000 0.15309 0.15312 -0.70322 D7 -0.10300 -0.01498 0.00000 -0.00040 -0.00057 -0.10357 D8 2.57144 -0.00722 0.00000 0.13291 0.13275 2.70419 D9 -0.01628 -0.00196 0.00000 -0.00841 -0.00842 -0.02470 D10 3.04653 -0.00185 0.00000 -0.02957 -0.02959 3.01694 D11 -3.10428 -0.00298 0.00000 0.04250 0.04240 -3.06189 D12 -0.04148 -0.00287 0.00000 0.02134 0.02123 -0.02025 D13 1.14558 -0.00738 0.00000 -0.01077 -0.01062 1.13496 D14 -2.39915 -0.00954 0.00000 0.01061 0.01084 -2.38831 D15 -2.04585 -0.00651 0.00000 -0.05850 -0.05863 -2.10449 D16 0.69261 -0.00868 0.00000 -0.03712 -0.03718 0.65543 D17 -1.25848 -0.01773 0.00000 0.01740 0.01751 -1.24097 D18 2.31474 -0.01534 0.00000 -0.00752 -0.00737 2.30737 D19 3.12927 -0.01052 0.00000 0.01619 0.01620 -3.13772 D20 0.41930 -0.00813 0.00000 -0.00872 -0.00868 0.41061 D21 -0.37590 0.00125 0.00000 0.01181 0.01186 -0.36404 D22 2.84312 0.00135 0.00000 0.03363 0.03399 2.87711 D23 -3.02317 -0.00530 0.00000 -0.12591 -0.12675 3.13327 D24 0.19585 -0.00519 0.00000 -0.10409 -0.10463 0.09123 Item Value Threshold Converged? Maximum Force 0.064643 0.000450 NO RMS Force 0.013899 0.000300 NO Maximum Displacement 0.134133 0.001800 NO RMS Displacement 0.028840 0.001200 NO Predicted change in Energy=-4.730771D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 1 13:16:06 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 0.252001 2.104603 -0.659396 2 6 0 0.111332 1.206992 -0.048304 3 6 0 -0.082582 -1.339242 0.104067 4 6 0 1.402248 0.693827 0.639817 5 6 0 -1.283317 0.595381 -0.329900 6 6 0 -1.344589 -0.763323 0.031481 7 6 0 1.117415 -0.451664 -0.239383 8 1 0 2.256916 1.318206 0.380544 9 1 0 -2.139685 1.247128 -0.455462 10 1 0 -2.268836 -1.314048 0.141610 11 1 0 1.881178 -0.906132 -0.860826 12 1 0 0.097921 -2.391728 0.295754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094955 0.000000 3 C 3.543288 2.558150 0.000000 4 C 2.236361 1.550262 2.573930 0.000000 5 C 2.177962 1.548680 2.317944 2.856974 0.000000 6 C 3.354312 2.451165 1.389106 3.168354 1.407277 7 C 2.731273 1.949321 1.531583 1.471826 2.620690 8 H 2.391564 2.190847 3.551299 1.089739 3.682453 9 H 2.548924 2.287896 3.351725 3.748475 1.083469 10 H 4.322431 3.472306 2.186722 4.213862 2.199884 11 H 3.429186 2.873646 2.230461 2.245255 3.542662 12 H 4.599244 3.615154 1.084920 3.367536 3.349938 6 7 8 9 10 6 C 0.000000 7 C 2.496390 0.000000 8 H 4.174380 2.194359 0.000000 9 H 2.216123 3.679849 4.475943 0.000000 10 H 1.081508 3.515048 5.241020 2.633021 0.000000 11 H 3.349952 1.084465 2.574851 4.579104 4.288810 12 H 2.191433 2.256012 4.293258 4.337335 2.605128 11 12 11 H 0.000000 12 H 2.593198 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): 6.6473267 4.4612109 2.8884945 Leave Link 202 at Wed Apr 1 13:16:07 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 198.9383072944 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 13:16:09 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 1.943D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Wed Apr 1 13:16:10 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 1 13:16:11 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= -228.047969824088 Leave Link 401 at Wed Apr 1 13:16:12 2009, MaxMem= 157286400 cpu: 0.2 (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 13:16:15 2009, MaxMem= 157286400 cpu: 1.5 (Enter /apps/gaussian/g03_e01/g03/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. 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-06 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. State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000295 CU -0.000201 UV -0.000628 TOTAL -227.724557 ITN= 1 MaxIt= 64 E= -227.7234328944 DE=-2.28D+02 Acc= 1.00D-06 Lan= 0 ITN= 2 MaxIt= 64 E= -227.7249694505 DE=-1.54D-03 Acc= 1.00D-06 Lan= 0 ITN= 3 MaxIt= 64 E= -227.7252603019 DE=-2.91D-04 Acc= 1.00D-06 Lan= 0 ITN= 4 MaxIt= 64 E= -227.7253295780 DE=-6.93D-05 Acc= 1.00D-06 Lan= 0 ITN= 5 MaxIt= 64 E= -227.7253435530 DE=-1.40D-05 Acc= 1.00D-06 Lan= 0 ITN= 6 MaxIt= 64 E= -227.7253437041 DE=-1.51D-07 Acc= 1.00D-06 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.7667863092 ( 135) 0.6557750 ( 124) 0.4825495 ( 76)-0.1911356 ( 40)-0.1725022 ( 141) 0.1623552 ( 149)-0.1619994 ( 158)-0.1551901 ( 140)-0.1335937 ( 116)-0.1324922 ( 120) 0.1306183 ( 137)-0.1214273 ( 93) 0.1007461 ( 113)-0.0950307 ( 107) 0.0913287 ( 98)-0.0787473 ( 86)-0.0786512 ( 73) 0.0780943 ( 147) 0.0673884 ( 83)-0.0643301 ( 69) 0.0597232 ( 110)-0.0555904 ( 36) 0.0541389 ( 56) 0.0533909 ( 125)-0.0526299 ( 175)-0.0487214 ( 136)-0.0484027 ( 75) 0.0483515 ( 43) 0.0460750 ( 90)-0.0459502 ( 47)-0.0457917 ( 74)-0.0445058 ( 129)-0.0440337 ( 163) 0.0405823 ( 103) 0.0404192 ( 165) 0.0400437 ( 102)-0.0389069 ( 39)-0.0368229 ( 57)-0.0349100 ( 35) 0.0345235 ( 122)-0.0327650 ( 104)-0.0316991 ( 133) 0.0313946 ( 101)-0.0285786 ( 78) 0.0283431 ( 117) 0.0271400 ( 157) 0.0268613 ( 95)-0.0267941 ( 172)-0.0267412 ( 37) 0.0263924 ( 29)-0.0262255 ( ( 2) EIGENVALUE -227.7253411189 ( 124) 0.6430251 ( 135)-0.4238924 ( 141) 0.2154636 ( 107)-0.1972481 ( 93)-0.1838477 ( 149) 0.1762579 ( 40) 0.1691226 ( 158) 0.1557175 ( 116)-0.1548800 ( 113) 0.1545513 ( 76)-0.1321627 ( 86)-0.1158277 ( 140) 0.1084718 ( 83)-0.0857243 ( 73) 0.0846641 ( 75)-0.0821433 ( 137)-0.0795315 ( 147) 0.0776062 ( 74) 0.0773869 ( 129)-0.0680947 ( 125)-0.0666519 ( 47)-0.0660268 ( 56)-0.0612978 ( 110)-0.0556495 ( 126) 0.0551021 ( 95) 0.0519444 ( 98) 0.0498240 ( 157) 0.0454404 ( 120) 0.0443590 ( 69)-0.0427512 ( 36) 0.0423593 ( 43)-0.0411727 ( 87) 0.0392411 ( 109) 0.0388696 ( 175) 0.0373141 ( 78) 0.0362714 ( 154) 0.0331849 ( 131)-0.0329167 ( 104)-0.0322013 ( 63) 0.0315842 ( 117)-0.0301240 ( 156)-0.0297460 ( 163)-0.0296186 ( 39)-0.0288522 ( 133)-0.0287192 ( 90)-0.0284869 ( 71)-0.0276117 ( 59)-0.0271073 ( 102)-0.0265785 ( 165)-0.0260092 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.531857D+00 2 0.794003D+00 0.144283D+01 3 -0.245691D+00 -0.114612D+00 0.263838D+00 4 0.591393D-02 0.146821D+00 0.391526D+00 0.175027D+01 5 0.141278D-01 -0.112330D+00 0.339628D-02 -0.574302D-02 0.124048D+00 6 -0.170131D-01 0.165106D-01 0.620713D-01 -0.807998D-02 0.496688D-02 6 6 0.188716D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 0.796420D+00 2 -0.793987D+00 0.117241D+01 3 0.245655D+00 0.114543D+00 0.324228D+00 4 -0.600846D-02 -0.146820D+00 -0.391663D+00 0.170080D+01 5 -0.142205D-01 0.112422D+00 -0.337118D-02 0.560696D-02 0.130330D+00 6 0.169058D-01 -0.165313D-01 -0.619907D-01 0.804452D-02 -0.498692D-02 6 6 0.187582D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 0.332881D+00 2 0.218287D+00 -0.333764D+00 3 -0.516048D-01 0.431954D+00 -0.423814D-01 4 0.372840D+00 -0.938096D-02 -0.901069D-01 0.416161D-01 5 0.292441D-01 -0.400564D-02 -0.242146D-03 0.889173D-01 0.105534D-01 6 -0.665699D-01 0.393257D-02 -0.173337D-01 0.325048D-02 -0.933337D-04 6 6 -0.890542D-02 Density Matrix for State 1 1 2 3 4 5 1 0.531857D+00 2 0.794003D+00 0.144283D+01 3 -0.245691D+00 -0.114612D+00 0.263838D+00 4 0.591393D-02 0.146821D+00 0.391526D+00 0.175027D+01 5 0.141278D-01 -0.112330D+00 0.339628D-02 -0.574302D-02 0.124048D+00 6 -0.170131D-01 0.165106D-01 0.620713D-01 -0.807998D-02 0.496688D-02 6 6 0.188716D+01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.664139D+00 2 0.803021D-05 0.130762D+01 3 -0.182330D-04 -0.348333D-04 0.294033D+00 4 -0.472683D-04 0.786935D-06 -0.680804D-04 0.172553D+01 5 -0.463481D-04 0.463588D-04 0.125518D-04 -0.680296D-04 0.127189D+00 6 -0.536170D-04 -0.103580D-04 0.402828D-04 -0.177293D-04 -0.100196D-04 6 6 0.188149D+01 MCSCF converged. Leave Link 510 at Wed Apr 1 13:16:17 2009, MaxMem= 157286400 cpu: 0.9 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 36 NBasis= 36 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 36 NOA= 21 NOB= 21 NVA= 15 NVB= 15 Leave Link 801 at Wed Apr 1 13:16:19 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Not using compressed storage, NAtomX= 12. Will process 12 centers per pass. Leave Link 1101 at Wed Apr 1 13:16:21 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1003.exe) Gradient Difference/Derivative Coupling Calculation CP-MCSCF equations will not be solved NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 6 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 12. State 2 State 1 Energy difference= -0.0414452 Derivative Coupling -0.0032305938 0.0047458605 0.0069864065 -0.0466252507 0.0365856225 0.0219177043 0.0055373474 0.0088381394 -0.0069784113 -0.0196501956 -0.0076516034 -0.0507703760 0.0218403582 0.0151728117 -0.0013877061 0.0057178880 -0.0012682795 0.0049356024 0.0285068733 -0.0501413589 0.0232160027 0.0016243683 0.0010179039 0.0013183690 0.0017047546 -0.0007462666 -0.0022932365 -0.0001735102 -0.0001758352 0.0003105708 0.0047865595 -0.0069564994 0.0060555545 -0.0000385989 0.0005795051 -0.0033104804 Unscaled Gradient Difference 0.0023098595 -0.0069424844 -0.0001980023 -0.1369080422 -0.0027435654 -0.0258822037 -0.0868726105 0.0030858277 0.0013170907 0.0382447524 -0.0871209609 -0.0175795327 0.0724763566 0.0851259829 -0.0080342775 0.0515548990 -0.0879708709 0.0150891259 0.0510877183 0.1009943862 0.0399020005 0.0038443796 -0.0042464608 -0.0002221046 0.0023551598 -0.0001107382 -0.0060359828 0.0003836470 0.0003793101 0.0024606536 0.0003921645 -0.0026832292 -0.0097190520 0.0011317159 0.0022328030 0.0089022850 Gradient of iOther State -0.0039900609 0.0002282067 -0.0122009159 0.1082810608 -0.0317069969 0.0266115180 0.0092152893 -0.0057465212 0.0099454996 0.0584520725 0.0410838962 0.0774562212 -0.0999407697 -0.0699585715 -0.0377303233 -0.0239348284 0.0480338951 -0.0083583052 -0.0327838097 0.0099177752 -0.0537867143 -0.0050190743 0.0039218967 -0.0104096076 -0.0046859093 -0.0004065318 0.0065496302 -0.0011406624 0.0014264880 -0.0016712035 -0.0067396113 0.0049181635 0.0020189502 0.0022863035 -0.0017117000 0.0015752507 Gradient of iVec State. -0.0016802014 -0.0067142778 -0.0123989182 -0.0286269814 -0.0344505623 0.0007293143 -0.0776573212 -0.0026606935 0.0112625902 0.0966968249 -0.0460370647 0.0598766885 -0.0274644131 0.0151674114 -0.0457646008 0.0276200706 -0.0399369758 0.0067308206 0.0183039086 0.1109121613 -0.0138847138 -0.0011746946 -0.0003245641 -0.0106317122 -0.0023307495 -0.0005172700 0.0005136473 -0.0007570155 0.0018057981 0.0007894501 -0.0063474468 0.0022349342 -0.0077001018 0.0034180194 0.0005211030 0.0104775357 The angle between DerCp and UGrDif has cos= 0.223 and it is: 1.346 rad or : 77.12 degrees. The length**2 of DerCp is:0.0120 and GrDif is:0.0743 But the length of DerCp is:0.1096 and GrDif is:0.2725 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.1096) and UGrDif(L=0.2725) is 77.12 degs Angle of Force (L=0.2052) and UGrDif(L=0.2725) is 52.68 degs Angle of Force (L=0.2052) and DerCp (L=0.1096) is 118.45 degs Angle of UGrDif(L=0.2725) and DerCp (L=0.1096) is 77.12 degs Angle of UGrDif(L=0.2725) and Force (L=0.1003) is 90.00 degs Angle of Dercpl(L=0.1096) and Force (L=0.1003) is 90.00 degs Projected Gradient of iVec State. -0.0068738907 0.0029188176 -0.0038750008 -0.0074887122 0.0111498738 0.0417292238 -0.0219541903 0.0062392713 0.0021166237 0.0514490520 -0.0060742300 0.0086682440 -0.0420766977 -0.0146132513 -0.0429005075 0.0054043698 0.0081915930 0.0041565083 0.0237915464 -0.0064686406 -0.0084538345 -0.0013888168 0.0032980076 -0.0089189295 -0.0016074817 -0.0013533238 0.0011594656 -0.0011824864 0.0013799756 -0.0002255298 -0.0008054322 -0.0046266448 0.0050772126 0.0027327397 -0.0000414484 0.0014665240 Projected Ivec Gradient: RMS= 0.01671 MAX= 0.05145 SCoeff= 0.3041905995861525 Scaled Projected Gradient of iVec State. -0.0061712531 0.0008069791 -0.0039352312 -0.0491348517 0.0103153070 0.0338561007 -0.0483800217 0.0071779510 0.0025172703 0.0630827462 -0.0325756073 0.0033207155 -0.0200300713 0.0112812724 -0.0453444592 0.0210868855 -0.0185683189 0.0087464785 0.0393319501 0.0242529023 0.0036839790 -0.0002193926 0.0020062741 -0.0089864917 -0.0008910643 -0.0013870093 -0.0006766237 -0.0010657846 0.0014953582 0.0005229779 -0.0006861394 -0.0054428579 0.0021207683 0.0030769970 0.0006377492 0.0041745154 Leave Link 1003 at Wed Apr 1 13:16:24 2009, MaxMem= 157286400 cpu: 1.7 (Enter /apps/gaussian/g03_e01/g03/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.006171253 -0.000806979 0.003935231 2 6 0.049134852 -0.010315307 -0.033856101 3 6 0.048380022 -0.007177951 -0.002517270 4 6 -0.063082746 0.032575607 -0.003320715 5 6 0.020030071 -0.011281272 0.045344459 6 6 -0.021086885 0.018568319 -0.008746479 7 6 -0.039331950 -0.024252902 -0.003683979 8 1 0.000219393 -0.002006274 0.008986492 9 1 0.000891064 0.001387009 0.000676624 10 1 0.001065785 -0.001495358 -0.000522978 11 1 0.000686139 0.005442858 -0.002120768 12 1 -0.003076997 -0.000637749 -0.004174515 ------------------------------------------------------------------- Cartesian Forces: Max 0.063082746 RMS 0.021682089 Leave Link 716 at Wed Apr 1 13:16:25 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.058032314 RMS 0.012238060 Search for a local minimum. Step number 23 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 Eigenvalues --- 0.01476 0.01824 0.02097 0.02187 0.02306 Eigenvalues --- 0.02450 0.04099 0.05918 0.07309 0.14524 Eigenvalues --- 0.15000 0.15554 0.15766 0.15926 0.16628 Eigenvalues --- 0.20087 0.28146 0.31579 0.34375 0.34535 Eigenvalues --- 0.35305 0.36535 0.36552 0.36621 0.39780 Eigenvalues --- 0.43133 0.62360 0.75425 2.40770 13.41734 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 Angle between quadratic step and forces= 75.43 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.721 Iteration 1 RMS(Cart)= 0.02881063 RMS(Int)= 0.00177701 Iteration 2 RMS(Cart)= 0.00141641 RMS(Int)= 0.00095399 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00095399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06917 -0.00194 0.00000 -0.00424 -0.00424 2.06492 R2 2.92957 -0.05803 0.00000 -0.01285 -0.01289 2.91669 R3 2.92658 -0.01265 0.00000 -0.03025 -0.02984 2.89674 R4 2.62503 0.01174 0.00000 0.05465 0.05460 2.67963 R5 2.89427 -0.02976 0.00000 -0.03639 -0.03696 2.85731 R6 2.05020 -0.00060 0.00000 -0.00014 -0.00014 2.05006 R7 2.78135 0.01539 0.00000 -0.00920 -0.00949 2.77186 R8 2.05931 -0.00304 0.00000 -0.00311 -0.00311 2.05620 R9 2.65937 -0.01044 0.00000 -0.04826 -0.04771 2.61166 R10 2.04746 0.00002 0.00000 -0.00321 -0.00321 2.04425 R11 2.04375 -0.00020 0.00000 -0.00094 -0.00094 2.04282 R12 2.04934 -0.00066 0.00000 -0.00042 -0.00042 2.04892 A1 1.99556 0.00023 0.00000 0.01028 0.00985 2.00541 A2 1.91555 0.01356 0.00000 0.00180 0.00144 1.91698 A3 2.34601 -0.01172 0.00000 -0.00937 -0.00861 2.33740 A4 2.04860 -0.01472 0.00000 -0.00107 -0.00148 2.04712 A5 2.16831 0.00524 0.00000 -0.01170 -0.01218 2.15613 A6 2.06174 0.00954 0.00000 0.00780 0.00733 2.06906 A7 1.40131 0.00201 0.00000 0.01052 0.01035 1.41167 A8 1.93672 -0.00845 0.00000 -0.00210 -0.00191 1.93481 A9 2.04382 0.00049 0.00000 -0.00376 -0.00391 2.03991 A10 1.95391 0.01885 0.00000 0.02167 0.01971 1.97362 A11 2.08897 -0.01171 0.00000 0.01540 0.01104 2.10001 A12 2.18477 -0.00453 0.00000 0.01147 0.00700 2.19177 A13 1.95428 -0.00905 0.00000 -0.00736 -0.00637 1.94790 A14 2.16513 0.00237 0.00000 -0.00973 -0.01040 2.15473 A15 2.15916 0.00657 0.00000 0.01418 0.01340 2.17256 A16 2.05861 0.00380 0.00000 0.00728 0.00676 2.06537 A17 2.02355 -0.00270 0.00000 0.00577 0.00598 2.02953 A18 2.13196 -0.00226 0.00000 -0.00522 -0.00516 2.12680 D1 -2.03117 -0.00233 0.00000 0.00982 0.01004 -2.02112 D2 -0.01654 -0.00105 0.00000 0.00941 0.00943 -0.00712 D3 0.83563 0.01085 0.00000 0.02479 0.02513 0.86076 D4 2.85026 0.01212 0.00000 0.02439 0.02452 2.87477 D5 2.77221 -0.00554 0.00000 -0.02509 -0.02522 2.74698 D6 -0.70322 0.00149 0.00000 0.11759 0.11805 -0.58517 D7 -0.10357 -0.01696 0.00000 -0.04065 -0.04082 -0.14440 D8 2.70419 -0.00994 0.00000 0.10204 0.10245 2.80663 D9 -0.02470 -0.00053 0.00000 0.00594 0.00628 -0.01842 D10 3.01694 -0.00148 0.00000 -0.02459 -0.02405 2.99289 D11 -3.06189 -0.00163 0.00000 0.06248 0.06235 -2.99953 D12 -0.02025 -0.00258 0.00000 0.03194 0.03203 0.01178 D13 1.13496 -0.00526 0.00000 -0.03562 -0.03543 1.09953 D14 -2.38831 -0.00885 0.00000 -0.01620 -0.01593 -2.40424 D15 -2.10449 -0.00438 0.00000 -0.08978 -0.08979 -2.19428 D16 0.65543 -0.00797 0.00000 -0.07035 -0.07030 0.58513 D17 -1.24097 -0.01979 0.00000 0.00997 0.01013 -1.23084 D18 2.30737 -0.01598 0.00000 -0.01350 -0.01327 2.29409 D19 -3.13772 -0.01126 0.00000 0.00723 0.00728 -3.13044 D20 0.41061 -0.00745 0.00000 -0.01624 -0.01612 0.39449 D21 -0.36404 0.00069 0.00000 0.01798 0.01805 -0.34599 D22 2.87711 0.00191 0.00000 0.04999 0.05035 2.92746 D23 3.13327 -0.00554 0.00000 -0.13512 -0.13525 2.99801 D24 0.09123 -0.00432 0.00000 -0.10312 -0.10295 -0.01172 Item Value Threshold Converged? Maximum Force 0.058032 0.000450 NO RMS Force 0.012238 0.000300 NO Maximum Displacement 0.114624 0.001800 NO RMS Displacement 0.029002 0.001200 NO Predicted change in Energy=-4.336580D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 1 13:16:27 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.237381 2.089484 -0.669669 2 6 0 0.108053 1.203907 -0.042736 3 6 0 -0.065518 -1.335782 0.112699 4 6 0 1.396541 0.696202 0.638624 5 6 0 -1.279582 0.597146 -0.279515 6 6 0 -1.351393 -0.740303 0.061194 7 6 0 1.118960 -0.457969 -0.222976 8 1 0 2.248005 1.317764 0.369146 9 1 0 -2.123365 1.235274 -0.505459 10 1 0 -2.271603 -1.300510 0.150462 11 1 0 1.885471 -0.903844 -0.846867 12 1 0 0.097051 -2.401370 0.235097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092711 0.000000 3 C 3.526512 2.550354 0.000000 4 C 2.235289 1.543443 2.557963 0.000000 5 C 2.163439 1.532891 2.316029 2.830976 0.000000 6 C 3.326568 2.433256 1.417999 3.154063 1.382031 7 C 2.732440 1.953523 1.512025 1.466805 2.620966 8 H 2.391087 2.182202 3.529796 1.088094 3.658404 9 H 2.515902 2.279106 3.350699 3.740223 1.081771 10 H 4.296473 3.460086 2.206691 4.204813 2.184053 11 H 3.421638 2.872013 2.216685 2.237383 3.548579 12 H 4.583237 3.615984 1.084845 3.383262 3.339318 6 7 8 9 10 6 C 0.000000 7 C 2.502620 0.000000 8 H 4.157660 2.185996 0.000000 9 H 2.195436 3.668724 4.458769 0.000000 10 H 1.081013 3.513581 5.227814 2.623434 0.000000 11 H 3.365800 1.084244 2.558449 4.556660 4.293399 12 H 2.210741 2.242975 4.298433 4.324795 2.613347 11 12 11 H 0.000000 12 H 2.571318 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): 6.6681802 4.5081307 2.9050831 Leave Link 202 at Wed Apr 1 13:16:28 2009, MaxMem= 157286400 cpu: 0.0 (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 199.5750537476 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 13:16:30 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 1.934D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Wed Apr 1 13:16:31 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 1 13:16:32 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. 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= -228.054460759572 Leave Link 401 at Wed Apr 1 13:16:34 2009, MaxMem= 157286400 cpu: 0.2 (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 13:16:37 2009, MaxMem= 157286400 cpu: 1.5 (Enter /apps/gaussian/g03_e01/g03/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. 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-06 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. State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000383 CU -0.000182 UV -0.000759 TOTAL -227.735456 ITN= 1 MaxIt= 64 E= -227.7341318173 DE=-2.28D+02 Acc= 1.00D-06 Lan= 0 ITN= 2 MaxIt= 64 E= -227.7359730524 DE=-1.84D-03 Acc= 1.00D-06 Lan= 0 ITN= 3 MaxIt= 64 E= -227.7364178978 DE=-4.45D-04 Acc= 1.00D-06 Lan= 0 ITN= 4 MaxIt= 64 E= -227.7365529866 DE=-1.35D-04 Acc= 1.00D-06 Lan= 0 ITN= 5 MaxIt= 64 E= -227.7365986147 DE=-4.56D-05 Acc= 1.00D-06 Lan= 0 ITN= 6 MaxIt= 64 E= -227.7366156847 DE=-1.71D-05 Acc= 1.00D-06 Lan= 0 ITN= 7 MaxIt= 64 E= -227.7366225812 DE=-6.90D-06 Acc= 1.00D-06 Lan= 0 ITN= 8 MaxIt= 64 E= -227.7366255365 DE=-2.96D-06 Acc= 1.00D-06 Lan= 0 ITN= 9 MaxIt= 64 E= -227.7366268468 DE=-1.31D-06 Acc= 1.00D-06 Lan= 0 ITN= 10 MaxIt= 64 E= -227.7366274288 DE=-5.82D-07 Acc= 1.00D-06 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.7698548812 ( 135) 0.6707715 ( 124) 0.4554443 ( 40)-0.1927180 ( 158)-0.1645838 ( 149)-0.1566034 ( 141) 0.1531265 ( 76)-0.1470936 ( 93) 0.1454690 ( 140)-0.1446037 ( 116)-0.1356447 ( 107) 0.1314054 ( 113)-0.1210559 ( 120) 0.1164592 ( 137)-0.0971914 ( 73) 0.0791081 ( 98)-0.0760304 ( 86)-0.0722647 ( 147) 0.0686420 ( 69) 0.0603810 ( 83)-0.0573118 ( 56) 0.0564170 ( 36) 0.0555793 ( 75) 0.0544292 ( 175)-0.0532672 ( 43) 0.0513158 ( 125)-0.0472072 ( 129)-0.0467581 ( 136)-0.0441934 ( 74)-0.0426662 ( 47)-0.0424770 ( 163) 0.0417562 ( 165) 0.0379570 ( 95)-0.0373657 ( 126)-0.0370246 ( 103) 0.0365595 ( 39)-0.0359925 ( 90)-0.0359603 ( 88) 0.0328437 ( 133) 0.0318089 ( 110)-0.0316055 ( 122)-0.0308743 ( 78) 0.0298964 ( 57)-0.0297145 ( 104)-0.0289026 ( 160) 0.0283724 ( 131) 0.0278098 ( 157) 0.0273676 ( 35) 0.0268555 ( 29)-0.0266300 ( 117) 0.0264518 ( ( 2) EIGENVALUE -227.7366276765 ( 124) 0.6753443 ( 135)-0.4122357 ( 141) 0.2034424 ( 76)-0.1854589 ( 107)-0.1657749 ( 40) 0.1545167 ( 149) 0.1534588 ( 93)-0.1444259 ( 116)-0.1399533 ( 158) 0.1382249 ( 113) 0.1166533 ( 86)-0.1103109 ( 137)-0.1060913 ( 75)-0.0907597 ( 147) 0.0892549 ( 140) 0.0887515 ( 120) 0.0850261 ( 74) 0.0844278 ( 73) 0.0838601 ( 83)-0.0824386 ( 125)-0.0754351 ( 47)-0.0733148 ( 129)-0.0581805 ( 56)-0.0507450 ( 102)-0.0475699 ( 36) 0.0474258 ( 157) 0.0462788 ( 98) 0.0451813 ( 87) 0.0412176 ( 154) 0.0406886 ( 39)-0.0402817 ( 156)-0.0400349 ( 110)-0.0397563 ( 90)-0.0390549 ( 109) 0.0383499 ( 69)-0.0381511 ( 126) 0.0367883 ( 175) 0.0357721 ( 95) 0.0351663 ( 143) 0.0348726 ( 163)-0.0338663 ( 35)-0.0337744 ( 43)-0.0332929 ( 78) 0.0310788 ( 104)-0.0310536 ( 19)-0.0307708 ( 165)-0.0295638 ( 96) 0.0289570 ( 131)-0.0280132 ( 24)-0.0268623 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.508542D+00 2 0.806842D+00 0.147921D+01 3 -0.225509D+00 -0.133093D+00 0.266095D+00 4 -0.112501D+00 0.151857D+00 0.409875D+00 0.173394D+01 5 0.282832D-02 -0.119732D+00 0.168052D-02 -0.462174D-01 0.122824D+00 6 -0.975018D-02 0.101173D-01 0.698113D-01 -0.125664D-01 0.275110D-02 6 6 0.188939D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 0.821619D+00 2 -0.806852D+00 0.116540D+01 3 0.225502D+00 0.133093D+00 0.289060D+00 4 0.112484D+00 -0.151859D+00 -0.409890D+00 0.171708D+01 5 -0.283848D-02 0.119736D+00 -0.168119D-02 0.462031D-01 0.127745D+00 6 0.973831D-02 -0.101097D-01 -0.698077D-01 0.125638D-01 -0.274915D-02 6 6 0.187909D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 0.318693D+00 2 0.307636D+00 -0.327041D+00 3 -0.559713D-01 0.396721D+00 -0.354214D-01 4 0.350897D+00 0.462197D-01 0.271672D-01 0.415800D-01 5 0.313430D-01 -0.265974D-01 0.695329D-02 0.907737D-01 0.110590D-01 6 -0.767668D-01 0.689280D-02 -0.126414D-01 0.217046D-02 0.281622D-02 6 6 -0.886908D-02 Density Matrix for State 1 1 2 3 4 5 1 0.508542D+00 2 0.806842D+00 0.147921D+01 3 -0.225509D+00 -0.133093D+00 0.266095D+00 4 -0.112501D+00 0.151857D+00 0.409875D+00 0.173394D+01 5 0.282832D-02 -0.119732D+00 0.168052D-02 -0.462174D-01 0.122824D+00 6 -0.975018D-02 0.101173D-01 0.698113D-01 -0.125664D-01 0.275110D-02 6 6 0.188939D+01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.665081D+00 2 -0.517225D-05 0.132231D+01 3 -0.347610D-05 0.202803D-06 0.277577D+00 4 -0.864347D-05 -0.113727D-05 -0.744430D-05 0.172551D+01 5 -0.508315D-05 0.194912D-05 -0.332768D-06 -0.713249D-05 0.125285D+00 6 -0.593792D-05 0.382625D-05 0.178616D-05 -0.126806D-05 0.973706D-06 6 6 0.188424D+01 MCSCF converged. Leave Link 510 at Wed Apr 1 13:16:40 2009, MaxMem= 157286400 cpu: 1.2 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 36 NBasis= 36 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 36 NOA= 21 NOB= 21 NVA= 15 NVB= 15 Leave Link 801 at Wed Apr 1 13:16:41 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Not using compressed storage, NAtomX= 12. Will process 12 centers per pass. Leave Link 1101 at Wed Apr 1 13:16:42 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1003.exe) Gradient Difference/Derivative Coupling Calculation CP-MCSCF equations will not be solved NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 6 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 12. State 2 State 1 Energy difference= -0.0332272 Derivative Coupling -0.0032032695 0.0054846057 0.0065478560 -0.0300746314 0.0336941506 0.0241732363 0.0168230096 0.0107613178 -0.0077230491 -0.0241712777 0.0015401710 -0.0475641206 0.0136991715 0.0079954484 -0.0012205073 0.0019848531 0.0061341030 0.0036335273 0.0181366937 -0.0602041839 0.0195336673 0.0011319494 0.0014459783 0.0012041582 0.0014575986 -0.0008474588 -0.0013073482 -0.0002961194 -0.0002858814 0.0001149515 0.0048102034 -0.0064139609 0.0069467268 -0.0002981813 0.0006957103 -0.0043390980 Unscaled Gradient Difference 0.0009221796 -0.0050812891 0.0030284083 -0.1523617656 0.0143233942 -0.0138143595 -0.0980365144 0.0043683291 0.0003212610 0.0287984701 -0.0911034569 -0.0378620388 0.0811645510 0.0981723989 -0.0111893176 0.0592608348 -0.0987824367 0.0164596298 0.0689754872 0.0856166818 0.0441003766 0.0043114125 -0.0037053719 0.0007867039 0.0031089820 -0.0008823513 -0.0066311309 0.0004543660 0.0003392610 0.0028107192 0.0020623770 -0.0052618200 -0.0071756728 0.0013396198 0.0019966609 0.0091654208 Gradient of iOther State -0.0044999809 -0.0026259795 -0.0136005075 0.1154012042 -0.0410106449 0.0200106617 0.0367414413 -0.0077527850 0.0095241985 0.0598822779 0.0405762886 0.0844135835 -0.0994609488 -0.0886665228 -0.0276605932 -0.0442100276 0.0760383016 -0.0130475384 -0.0460173787 0.0160158576 -0.0532212381 -0.0065438644 0.0027319932 -0.0109120750 -0.0048027394 -0.0012310338 0.0045893359 -0.0007404783 0.0014736584 -0.0014160446 -0.0078712246 0.0066000644 0.0003367359 0.0021217194 -0.0021491977 0.0009834814 Gradient of iVec State. -0.0035778013 -0.0077072686 -0.0105720991 -0.0369605614 -0.0266872507 0.0061963022 -0.0612950732 -0.0033844559 0.0098454595 0.0886807481 -0.0505271682 0.0465515447 -0.0182963978 0.0095058761 -0.0388499108 0.0150508072 -0.0227441351 0.0034120914 0.0229581085 0.1016325394 -0.0091208615 -0.0022324520 -0.0009733788 -0.0101253711 -0.0016937574 -0.0021133851 -0.0020417950 -0.0002861123 0.0018129194 0.0013946746 -0.0058088477 0.0013382444 -0.0068389369 0.0034613392 -0.0001525368 0.0101489022 The angle between DerCp and UGrDif has cos= 0.081 and it is: 1.490 rad or : 85.37 degrees. The length**2 of DerCp is:0.0108 and GrDif is:0.0880 But the length of DerCp is:0.1039 and GrDif is:0.2967 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.1039) and UGrDif(L=0.2967) is 85.37 degs Angle of Force (L=0.1808) and UGrDif(L=0.2967) is 56.46 degs Angle of Force (L=0.1808) and DerCp (L=0.1039) is 127.98 degs Angle of UGrDif(L=0.2967) and DerCp (L=0.1039) is 85.37 degs Angle of UGrDif(L=0.2967) and Force (L=0.0915) is 90.00 degs Angle of Dercpl(L=0.1039) and Force (L=0.0915) is 90.00 degs Projected Gradient of iVec State. -0.0076219262 0.0005110688 -0.0041208334 -0.0154369629 0.0069755043 0.0392478157 -0.0056234217 0.0074430613 0.0007978966 0.0500952464 -0.0150860880 0.0055502099 -0.0324466088 -0.0175225650 -0.0361268067 -0.0045498305 0.0208453277 0.0015315091 0.0184418124 0.0003953356 -0.0028313430 -0.0025167275 0.0020674051 -0.0090238724 -0.0011572715 -0.0027671528 -0.0011032260 -0.0007963423 0.0013570543 0.0004890835 -0.0010096136 -0.0041330314 0.0038436279 0.0026216463 -0.0000859198 0.0017459388 Projected Ivec Gradient: RMS= 0.01525 MAX= 0.05010 SCoeff= 0.2239771457914468 Scaled Projected Gradient of iVec State. -0.0074153790 -0.0006270238 -0.0034425391 -0.0495625163 0.0101836173 0.0361537149 -0.0275813604 0.0084214671 0.0008698517 0.0565454455 -0.0354911802 -0.0029300215 -0.0142676044 0.0044658087 -0.0386329581 0.0087232421 -0.0012796805 0.0052180900 0.0338907451 0.0195715156 0.0070461335 -0.0015510697 0.0012374864 -0.0088476687 -0.0004609306 -0.0029647793 -0.0025884478 -0.0006945747 0.0014330410 0.0011186204 -0.0005476883 -0.0053115589 0.0022364412 0.0029216905 0.0003612866 0.0037987836 Leave Link 1003 at Wed Apr 1 13:16:45 2009, MaxMem= 157286400 cpu: 1.7 (Enter /apps/gaussian/g03_e01/g03/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.007415379 0.000627024 0.003442539 2 6 0.049562516 -0.010183617 -0.036153715 3 6 0.027581360 -0.008421467 -0.000869852 4 6 -0.056545446 0.035491180 0.002930022 5 6 0.014267604 -0.004465809 0.038632958 6 6 -0.008723242 0.001279681 -0.005218090 7 6 -0.033890745 -0.019571516 -0.007046133 8 1 0.001551070 -0.001237486 0.008847669 9 1 0.000460931 0.002964779 0.002588448 10 1 0.000694575 -0.001433041 -0.001118620 11 1 0.000547688 0.005311559 -0.002236441 12 1 -0.002921691 -0.000361287 -0.003798784 ------------------------------------------------------------------- Cartesian Forces: Max 0.056545446 RMS 0.018851059 Leave Link 716 at Wed Apr 1 13:16:48 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.053387952 RMS 0.011120399 Search for a local minimum. Step number 24 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 22 23 24 Eigenvalues --- 0.01430 0.01548 0.02103 0.02175 0.02320 Eigenvalues --- 0.02439 0.04092 0.05965 0.07308 0.14798 Eigenvalues --- 0.15303 0.15763 0.15803 0.15829 0.16599 Eigenvalues --- 0.20289 0.24890 0.34374 0.34446 0.34942 Eigenvalues --- 0.35693 0.36534 0.36550 0.36606 0.39792 Eigenvalues --- 0.45235 0.60519 0.66277 2.29569 13.24488 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 Angle between quadratic step and forces= 76.05 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.508 Iteration 1 RMS(Cart)= 0.02807408 RMS(Int)= 0.00138290 Iteration 2 RMS(Cart)= 0.00122135 RMS(Int)= 0.00069492 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00069491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06492 -0.00047 0.00000 -0.00443 -0.00443 2.06049 R2 2.91669 -0.05339 0.00000 -0.00925 -0.00939 2.90730 R3 2.89674 -0.00556 0.00000 -0.01926 -0.01909 2.87765 R4 2.67963 -0.00121 0.00000 0.04813 0.04809 2.72772 R5 2.85731 -0.01809 0.00000 -0.02880 -0.02914 2.82817 R6 2.05006 -0.00051 0.00000 -0.00010 -0.00010 2.04996 R7 2.77186 0.01970 0.00000 0.00079 0.00084 2.77271 R8 2.05620 -0.00156 0.00000 -0.00185 -0.00185 2.05435 R9 2.61166 0.00122 0.00000 -0.02865 -0.02834 2.58332 R10 2.04425 0.00084 0.00000 -0.00162 -0.00162 2.04263 R11 2.04282 0.00006 0.00000 -0.00037 -0.00037 2.04244 R12 2.04892 -0.00054 0.00000 -0.00083 -0.00083 2.04810 A1 2.00541 -0.00065 0.00000 0.01338 0.01242 2.01783 A2 1.91698 0.01452 0.00000 0.01440 0.01352 1.93050 A3 2.33740 -0.01182 0.00000 -0.01323 -0.01359 2.32381 A4 2.04712 -0.01340 0.00000 0.00081 0.00019 2.04731 A5 2.15613 0.00486 0.00000 -0.01481 -0.01544 2.14069 A6 2.06906 0.00859 0.00000 0.00482 0.00419 2.07325 A7 1.41167 -0.00080 0.00000 0.01058 0.01024 1.42191 A8 1.93481 -0.00737 0.00000 0.00047 0.00060 1.93541 A9 2.03991 0.00175 0.00000 0.00161 0.00145 2.04136 A10 1.97362 0.01761 0.00000 0.01664 0.01515 1.98877 A11 2.10001 -0.01189 0.00000 0.01195 0.00924 2.10925 A12 2.19177 -0.00454 0.00000 -0.00623 -0.00909 2.18268 A13 1.94790 -0.00842 0.00000 -0.00216 -0.00163 1.94627 A14 2.15473 0.00240 0.00000 -0.00956 -0.00990 2.14482 A15 2.17256 0.00581 0.00000 0.00822 0.00767 2.18023 A16 2.06537 0.00574 0.00000 0.01002 0.00950 2.07487 A17 2.02953 -0.00342 0.00000 0.00851 0.00851 2.03803 A18 2.12680 -0.00347 0.00000 -0.00641 -0.00653 2.12027 D1 -2.02112 -0.00365 0.00000 -0.03907 -0.03873 -2.05985 D2 -0.00712 -0.00207 0.00000 -0.03369 -0.03360 -0.04072 D3 0.86076 0.01005 0.00000 0.04336 0.04368 0.90444 D4 2.87477 0.01163 0.00000 0.04874 0.04881 2.92358 D5 2.74698 -0.00599 0.00000 0.00983 0.00960 2.75659 D6 -0.58517 -0.00003 0.00000 0.12742 0.12821 -0.45696 D7 -0.14440 -0.01775 0.00000 -0.06972 -0.06987 -0.21426 D8 2.80663 -0.01179 0.00000 0.04787 0.04874 2.85537 D9 -0.01842 0.00036 0.00000 0.01282 0.01337 -0.00505 D10 2.99289 -0.00104 0.00000 -0.01484 -0.01398 2.97891 D11 -2.99953 -0.00070 0.00000 0.07956 0.07938 -2.92015 D12 0.01178 -0.00210 0.00000 0.05190 0.05203 0.06381 D13 1.09953 -0.00402 0.00000 -0.05029 -0.05027 1.04926 D14 -2.40424 -0.00807 0.00000 -0.01750 -0.01730 -2.42154 D15 -2.19428 -0.00324 0.00000 -0.11545 -0.11550 -2.30978 D16 0.58513 -0.00729 0.00000 -0.08266 -0.08253 0.50260 D17 -1.23084 -0.01983 0.00000 0.01033 0.01032 -1.22052 D18 2.29409 -0.01570 0.00000 -0.02788 -0.02773 2.26636 D19 -3.13044 -0.01119 0.00000 0.00471 0.00469 -3.12576 D20 0.39449 -0.00707 0.00000 -0.03350 -0.03337 0.36112 D21 -0.34599 0.00073 0.00000 0.02747 0.02765 -0.31834 D22 2.92746 0.00247 0.00000 0.05706 0.05725 2.98471 D23 2.99801 -0.00484 0.00000 -0.09997 -0.09928 2.89873 D24 -0.01172 -0.00311 0.00000 -0.07039 -0.06968 -0.08140 Item Value Threshold Converged? Maximum Force 0.053388 0.000450 NO RMS Force 0.011120 0.000300 NO Maximum Displacement 0.130576 0.001800 NO RMS Displacement 0.028093 0.001200 NO Predicted change in Energy=-4.405511D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 1 13:16:52 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 0.224321 2.094845 -0.676625 2 6 0 0.110049 1.201872 -0.061453 3 6 0 -0.051549 -1.338313 0.123240 4 6 0 1.389240 0.705409 0.634323 5 6 0 -1.277919 0.601585 -0.240576 6 6 0 -1.356653 -0.722582 0.089829 7 6 0 1.124829 -0.471707 -0.200731 8 1 0 2.242646 1.321306 0.361952 9 1 0 -2.114781 1.218593 -0.536112 10 1 0 -2.274598 -1.288423 0.163045 11 1 0 1.896893 -0.909281 -0.822890 12 1 0 0.087522 -2.413303 0.166000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090364 0.000000 3 C 3.535881 2.552012 0.000000 4 C 2.237444 1.538477 2.552229 0.000000 5 C 2.162565 1.522788 2.323692 2.808908 0.000000 6 C 3.320365 2.424381 1.443446 3.142540 1.367035 7 C 2.761263 1.962153 1.496605 1.467252 2.631870 8 H 2.398050 2.177500 3.520495 1.087114 3.643544 9 H 2.501791 2.274961 3.351035 3.729804 1.080916 10 H 4.289073 3.455215 2.223966 4.197759 2.174491 11 H 3.441462 2.868722 2.208089 2.233474 3.563879 12 H 4.588260 3.622393 1.084792 3.411768 3.334558 6 7 8 9 10 6 C 0.000000 7 C 2.510999 0.000000 8 H 4.148070 2.186555 0.000000 9 H 2.175941 3.669423 4.450196 0.000000 10 H 1.080815 3.515034 5.220704 2.607584 0.000000 11 H 3.384298 1.083806 2.549296 4.550123 4.303157 12 H 2.224855 2.231657 4.316279 4.305086 2.616290 11 12 11 H 0.000000 12 H 2.552217 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): 6.6402564 4.5404911 2.9062191 Leave Link 202 at Wed Apr 1 13:16:54 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 199.7463116556 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 13:16:55 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 1.919D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Wed Apr 1 13:16:56 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 1 13:16:58 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= -228.060244458079 Leave Link 401 at Wed Apr 1 13:16:59 2009, MaxMem= 157286400 cpu: 0.2 (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 13:17:02 2009, MaxMem= 157286400 cpu: 1.5 (Enter /apps/gaussian/g03_e01/g03/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. 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-06 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. State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000362 CU -0.000162 UV -0.000756 TOTAL -227.746163 ITN= 1 MaxIt= 64 E= -227.7448826017 DE=-2.28D+02 Acc= 1.00D-06 Lan= 0 ITN= 2 MaxIt= 64 E= -227.7466675477 DE=-1.78D-03 Acc= 1.00D-06 Lan= 0 ITN= 3 MaxIt= 64 E= -227.7471152508 DE=-4.48D-04 Acc= 1.00D-06 Lan= 0 ITN= 4 MaxIt= 64 E= -227.7472547359 DE=-1.39D-04 Acc= 1.00D-06 Lan= 0 ITN= 5 MaxIt= 64 E= -227.7473058705 DE=-5.11D-05 Acc= 1.00D-06 Lan= 0 ITN= 6 MaxIt= 64 E= -227.7473274069 DE=-2.15D-05 Acc= 1.00D-06 Lan= 0 ITN= 7 MaxIt= 64 E= -227.7473373308 DE=-9.92D-06 Acc= 1.00D-06 Lan= 0 ITN= 8 MaxIt= 64 E= -227.7473422048 DE=-4.87D-06 Acc= 1.00D-06 Lan= 0 ITN= 9 MaxIt= 64 E= -227.7473446933 DE=-2.49D-06 Acc= 1.00D-06 Lan= 0 ITN= 10 MaxIt= 64 E= -227.7473459878 DE=-1.29D-06 Acc= 1.00D-06 Lan= 0 ITN= 11 MaxIt= 64 E= -227.7473466633 DE=-6.76D-07 Acc= 1.00D-06 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.7724384339 ( 135) 0.7268188 ( 124) 0.3425310 ( 40)-0.2224108 ( 158)-0.1859338 ( 93) 0.1837537 ( 107) 0.1727914 ( 149)-0.1696579 ( 140)-0.1534795 ( 113)-0.1445373 ( 141) 0.1252064 ( 116)-0.1185113 ( 120) 0.0819700 ( 98)-0.0809246 ( 76)-0.0796000 ( 75) 0.0729164 ( 73) 0.0681961 ( 69) 0.0649944 ( 56) 0.0632223 ( 137)-0.0603555 ( 175)-0.0573761 ( 43) 0.0554293 ( 86)-0.0551136 ( 147) 0.0539971 ( 74)-0.0511987 ( 36) 0.0483281 ( 126)-0.0474770 ( 136)-0.0461089 ( 95)-0.0458711 ( 163) 0.0446869 ( 83)-0.0430099 ( 129)-0.0418008 ( 165) 0.0385222 ( 131) 0.0352502 ( 88) 0.0352350 ( 133) 0.0345356 ( 160) 0.0326297 ( 125)-0.0321295 ( 151)-0.0319288 ( 47)-0.0293777 ( 117) 0.0285261 ( 14) 0.0284519 ( 39)-0.0283578 ( 103) 0.0283468 ( 109)-0.0278395 ( 35) 0.0277733 ( 78) 0.0269671 ( 29)-0.0268671 ( 63)-0.0262671 ( 71) 0.0254942 ( 122)-0.0251362 ( ( 2) EIGENVALUE -227.7473470123 ( 124) 0.7437791 ( 135)-0.3196290 ( 76)-0.2268974 ( 141) 0.2154224 ( 116)-0.1451139 ( 137)-0.1281886 ( 120) 0.1276229 ( 149) 0.1163606 ( 86)-0.1142554 ( 40) 0.1126752 ( 107)-0.1098431 ( 147) 0.1032753 ( 158) 0.1019495 ( 73) 0.0975496 ( 83)-0.0872608 ( 75)-0.0850750 ( 125)-0.0835076 ( 93)-0.0822060 ( 47)-0.0790095 ( 74) 0.0783326 ( 113) 0.0651566 ( 102)-0.0596134 ( 36) 0.0594731 ( 129)-0.0569997 ( 39)-0.0526899 ( 156)-0.0491179 ( 140) 0.0484383 ( 157) 0.0477791 ( 90)-0.0477327 ( 154) 0.0468144 ( 143) 0.0438603 ( 19)-0.0369105 ( 87) 0.0364615 ( 35)-0.0353341 ( 104)-0.0343793 ( 56)-0.0340399 ( 98) 0.0340281 ( 96) 0.0330647 ( 109) 0.0328416 ( 78) 0.0311961 ( 37) 0.0304099 ( 172)-0.0282231 ( 42) 0.0279664 ( 163)-0.0275720 ( 155)-0.0274753 ( 161) 0.0273529 ( 69)-0.0272417 ( 45) 0.0263883 ( 24)-0.0259490 ( 136) 0.0258770 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.423973D+00 2 0.685539D+00 0.157761D+01 3 -0.191954D+00 -0.230742D+00 0.274106D+00 4 -0.262919D+00 0.116294D+00 0.353158D+00 0.171257D+01 5 -0.137317D-01 -0.103167D+00 -0.440526D-02 -0.938392D-01 0.118302D+00 6 0.200165D-01 0.445711D-03 0.716897D-01 -0.142413D-01 -0.753362D-03 6 6 0.189344D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 0.903444D+00 2 -0.685553D+00 0.108989D+01 3 0.191953D+00 0.230741D+00 0.259680D+00 4 0.262904D+00 -0.116291D+00 -0.353166D+00 0.173885D+01 5 0.137257D-01 0.103167D+00 0.440448D-02 0.938339D-01 0.128479D+00 6 -0.200217D-01 -0.439831D-03 -0.716864D-01 0.142375D-01 0.754767D-03 6 6 0.187966D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 0.257651D+00 2 0.565091D+00 -0.270903D+00 3 -0.112126D+00 0.326978D+00 -0.231363D-01 4 0.254240D+00 0.122304D+00 0.221122D+00 0.331507D-01 5 0.270701D-01 -0.734667D-01 0.104677D-01 0.581001D-01 0.111574D-01 6 -0.810269D-01 0.655579D-02 0.144578D-01 -0.323036D-02 0.347266D-02 6 6 -0.791900D-02 Density Matrix for State 1 1 2 3 4 5 1 0.423973D+00 2 0.685539D+00 0.157761D+01 3 -0.191954D+00 -0.230742D+00 0.274106D+00 4 -0.262919D+00 0.116294D+00 0.353158D+00 0.171257D+01 5 -0.137317D-01 -0.103167D+00 -0.440526D-02 -0.938392D-01 0.118302D+00 6 0.200165D-01 0.445711D-03 0.716897D-01 -0.142413D-01 -0.753362D-03 6 6 0.189344D+01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.663708D+00 2 -0.689867D-05 0.133375D+01 3 -0.263573D-06 -0.336019D-06 0.266893D+00 4 -0.753816D-05 0.152672D-05 -0.414327D-05 0.172571D+01 5 -0.298644D-05 0.103962D-06 -0.391652D-06 -0.262182D-05 0.123390D+00 6 -0.263912D-05 0.294024D-05 0.161793D-05 -0.192266D-05 0.702576D-06 6 6 0.188655D+01 MCSCF converged. Leave Link 510 at Wed Apr 1 13:17:04 2009, MaxMem= 157286400 cpu: 1.2 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 36 NBasis= 36 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 36 NOA= 21 NOB= 21 NVA= 15 NVB= 15 Leave Link 801 at Wed Apr 1 13:17:05 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Not using compressed storage, NAtomX= 12. Will process 12 centers per pass. Leave Link 1101 at Wed Apr 1 13:17:07 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1003.exe) Gradient Difference/Derivative Coupling Calculation CP-MCSCF equations will not be solved NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 6 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 12. State 2 State 1 Energy difference= -0.0250914 Derivative Coupling -0.0031513744 0.0061409277 0.0051255617 0.0052923813 0.0270136221 0.0246279291 0.0400998100 0.0115924138 -0.0081186730 -0.0289440089 0.0198951474 -0.0367276781 -0.0043686408 -0.0129712816 0.0007621243 -0.0094607981 0.0258781805 0.0001377504 -0.0030211922 -0.0748493619 0.0117008797 0.0001973887 0.0020165087 0.0008708236 0.0006515792 -0.0005528977 0.0003554208 -0.0004651885 -0.0003735729 -0.0003750664 0.0038640112 -0.0044919082 0.0076705668 -0.0006939674 0.0007022220 -0.0060296389 Unscaled Gradient Difference -0.0015337479 -0.0001318790 0.0084309623 -0.1616360076 0.0404096507 0.0061677405 -0.0832000573 0.0109890305 -0.0041288532 0.0077123645 -0.0850043803 -0.0699338571 0.0847526788 0.1002908545 -0.0130131702 0.0587881403 -0.0910149116 0.0167846732 0.0793590289 0.0361521723 0.0528821457 0.0047130144 -0.0021115076 0.0018427511 0.0040705322 -0.0019162347 -0.0069091322 0.0001957986 0.0000260188 0.0024893111 0.0057292048 -0.0097091858 -0.0006591950 0.0010490502 0.0020203723 0.0060466238 Gradient of iOther State -0.0036063315 -0.0054777684 -0.0142820245 0.1196518371 -0.0543844579 0.0036595783 0.0470577737 -0.0133846199 0.0110019461 0.0690061879 0.0381889300 0.1003639737 -0.0988896608 -0.0972281201 -0.0174052712 -0.0580507298 0.0890434225 -0.0154870480 -0.0540906343 0.0355023543 -0.0564202957 -0.0075515436 0.0017680223 -0.0108868906 -0.0051560546 -0.0024575502 0.0027179899 -0.0003690957 0.0014258892 -0.0011249903 -0.0099363324 0.0096551580 -0.0035154377 0.0019345841 -0.0026512597 0.0013784700 Gradient of iVec State. -0.0051400793 -0.0056096474 -0.0058510622 -0.0419841705 -0.0139748072 0.0098273188 -0.0361422836 -0.0023955894 0.0068730929 0.0767185524 -0.0468154504 0.0304301166 -0.0141369820 0.0030627344 -0.0304184414 0.0007374105 -0.0019714891 0.0012976252 0.0252683946 0.0716545266 -0.0035381500 -0.0028385292 -0.0003434854 -0.0090441396 -0.0010855225 -0.0043737849 -0.0041911424 -0.0001732970 0.0014519079 0.0013643208 -0.0042071276 -0.0000540279 -0.0041746326 0.0029836343 -0.0006308874 0.0074250938 The angle between DerCp and UGrDif has cos=-0.270 and it is: 1.844 rad or :105.68 degrees. The length**2 of DerCp is:0.0127 and GrDif is:0.0872 But the length of DerCp is:0.1125 and GrDif is:0.2953 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.1125) and UGrDif(L=0.2953) is 105.68 degs Angle of Force (L=0.1402) and UGrDif(L=0.2953) is 67.53 degs Angle of Force (L=0.1402) and DerCp (L=0.1125) is 138.69 degs Angle of UGrDif(L=0.2953) and DerCp (L=0.1125) is 105.68 degs Angle of UGrDif(L=0.2953) and Force (L=0.0888) is 90.00 degs Angle of Dercpl(L=0.1125) and Force (L=0.0888) is 90.00 degs Projected Gradient of iVec State. -0.0077442785 -0.0002485085 -0.0021604004 -0.0225365032 0.0058458112 0.0307132048 0.0064240553 0.0066931767 0.0001803701 0.0507990039 -0.0216826773 0.0048583490 -0.0257223423 -0.0174422884 -0.0285600212 -0.0128999790 0.0289245341 -0.0001231764 0.0153518472 0.0031385880 0.0017994178 -0.0030992368 0.0016068181 -0.0084547715 -0.0008916309 -0.0046794792 -0.0032473143 -0.0005964716 0.0011241202 0.0008091084 -0.0013673205 -0.0030754107 0.0025672991 0.0022828565 -0.0002046843 0.0016179347 Projected Ivec Gradient: RMS= 0.01480 MAX= 0.05080 SCoeff= 0.1699272386635071 Scaled Projected Gradient of iVec State. -0.0080049041 -0.0002709183 -0.0007277502 -0.0500028637 0.0127125116 0.0317612719 -0.0077139007 0.0085605123 -0.0005212345 0.0521095447 -0.0361272369 -0.0070253182 -0.0113205537 -0.0004001404 -0.0307713133 -0.0029102727 0.0134586215 0.0027289968 0.0288371079 0.0092818269 0.0107855348 -0.0022983672 0.0012480154 -0.0081416379 -0.0001999366 -0.0050050996 -0.0044213641 -0.0005632001 0.0011285415 0.0012321101 -0.0003937726 -0.0047252658 0.0024552839 0.0024611187 0.0001386320 0.0026454208 Leave Link 1003 at Wed Apr 1 13:17:10 2009, MaxMem= 157286400 cpu: 1.7 (Enter /apps/gaussian/g03_e01/g03/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.008004904 0.000270918 0.000727750 2 6 0.050002864 -0.012712512 -0.031761272 3 6 0.007713901 -0.008560512 0.000521235 4 6 -0.052109545 0.036127237 0.007025318 5 6 0.011320554 0.000400140 0.030771313 6 6 0.002910273 -0.013458621 -0.002728997 7 6 -0.028837108 -0.009281827 -0.010785535 8 1 0.002298367 -0.001248015 0.008141638 9 1 0.000199937 0.005005100 0.004421364 10 1 0.000563200 -0.001128541 -0.001232110 11 1 0.000393773 0.004725266 -0.002455284 12 1 -0.002461119 -0.000138632 -0.002645421 ------------------------------------------------------------------- Cartesian Forces: Max 0.052109545 RMS 0.017002540 Leave Link 716 at Wed Apr 1 13:17:11 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.051913839 RMS 0.010876273 Search for a local minimum. Step number 25 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 24 25 Eigenvalues --- 0.01471 0.01552 0.02110 0.02218 0.02310 Eigenvalues --- 0.02466 0.03967 0.05988 0.07023 0.14575 Eigenvalues --- 0.15086 0.15603 0.15918 0.16116 0.16589 Eigenvalues --- 0.20358 0.22633 0.34372 0.34449 0.35046 Eigenvalues --- 0.36533 0.36548 0.36603 0.37869 0.39714 Eigenvalues --- 0.47137 0.61867 0.66439 2.26804 13.16326 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 Angle between quadratic step and forces= 75.68 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.589 Iteration 1 RMS(Cart)= 0.03465588 RMS(Int)= 0.00147828 Iteration 2 RMS(Cart)= 0.00144161 RMS(Int)= 0.00057981 Iteration 3 RMS(Cart)= 0.00000128 RMS(Int)= 0.00057981 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057981 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06049 0.00076 0.00000 -0.00567 -0.00567 2.05482 R2 2.90730 -0.05191 0.00000 -0.01285 -0.01320 2.89410 R3 2.87765 -0.00126 0.00000 -0.01053 -0.01058 2.86707 R4 2.72772 -0.01449 0.00000 0.05080 0.05083 2.77855 R5 2.82817 -0.00746 0.00000 -0.01911 -0.01927 2.80890 R6 2.04996 -0.00030 0.00000 0.00025 0.00025 2.05021 R7 2.77271 0.01970 0.00000 0.01185 0.01220 2.78490 R8 2.05435 -0.00077 0.00000 -0.00219 -0.00219 2.05216 R9 2.58332 0.00915 0.00000 -0.00860 -0.00839 2.57493 R10 2.04263 0.00148 0.00000 -0.00100 -0.00100 2.04164 R11 2.04244 0.00002 0.00000 -0.00076 -0.00076 2.04168 R12 2.04810 -0.00021 0.00000 -0.00059 -0.00059 2.04750 A1 2.01783 -0.00143 0.00000 0.01833 0.01790 2.03574 A2 1.93050 0.01338 0.00000 0.01765 0.01729 1.94779 A3 2.32381 -0.01055 0.00000 -0.02743 -0.02826 2.29555 A4 2.04731 -0.01209 0.00000 -0.00098 -0.00171 2.04560 A5 2.14069 0.00440 0.00000 -0.01737 -0.01772 2.12297 A6 2.07325 0.00772 0.00000 0.00694 0.00662 2.07988 A7 1.42191 -0.00544 0.00000 0.01418 0.01321 1.43512 A8 1.93541 -0.00595 0.00000 0.00367 0.00408 1.93949 A9 2.04136 0.00163 0.00000 -0.00586 -0.00595 2.03541 A10 1.98877 0.01608 0.00000 0.01481 0.01339 2.00216 A11 2.10925 -0.01214 0.00000 0.01131 0.00979 2.11904 A12 2.18268 -0.00361 0.00000 -0.01951 -0.02097 2.16171 A13 1.94627 -0.00917 0.00000 -0.00169 -0.00164 1.94463 A14 2.14482 0.00312 0.00000 -0.00857 -0.00857 2.13625 A15 2.18023 0.00565 0.00000 0.00620 0.00585 2.18608 A16 2.07487 0.00721 0.00000 0.00303 0.00260 2.07747 A17 2.03803 -0.00412 0.00000 0.01124 0.01142 2.04945 A18 2.12027 -0.00455 0.00000 -0.00820 -0.00813 2.11213 D1 -2.05985 -0.00227 0.00000 -0.00535 -0.00486 -2.06471 D2 -0.04072 -0.00254 0.00000 -0.00658 -0.00641 -0.04713 D3 0.90444 0.01042 0.00000 0.06534 0.06560 0.97004 D4 2.92358 0.01015 0.00000 0.06411 0.06404 2.98762 D5 2.75659 -0.00693 0.00000 -0.01591 -0.01618 2.74041 D6 -0.45696 -0.00225 0.00000 0.07886 0.07985 -0.37711 D7 -0.21426 -0.01814 0.00000 -0.08430 -0.08422 -0.29849 D8 2.85537 -0.01347 0.00000 0.01047 0.01181 2.86718 D9 -0.00505 0.00174 0.00000 0.03279 0.03348 0.02843 D10 2.97891 -0.00048 0.00000 0.00669 0.00783 2.98674 D11 -2.92015 0.00067 0.00000 0.08979 0.08959 -2.83056 D12 0.06381 -0.00155 0.00000 0.06368 0.06393 0.12774 D13 1.04926 -0.00127 0.00000 -0.06709 -0.06715 0.98211 D14 -2.42154 -0.00687 0.00000 -0.04938 -0.04926 -2.47080 D15 -2.30978 -0.00056 0.00000 -0.12503 -0.12506 -2.43484 D16 0.50260 -0.00615 0.00000 -0.10732 -0.10716 0.39544 D17 -1.22052 -0.02070 0.00000 0.00021 0.00027 -1.22024 D18 2.26636 -0.01507 0.00000 -0.02229 -0.02219 2.24418 D19 -3.12576 -0.01141 0.00000 -0.01071 -0.01054 -3.13630 D20 0.36112 -0.00578 0.00000 -0.03320 -0.03300 0.32812 D21 -0.31834 -0.00010 0.00000 0.01830 0.01881 -0.29953 D22 2.98471 0.00249 0.00000 0.04665 0.04693 3.03165 D23 2.89873 -0.00465 0.00000 -0.08267 -0.08141 2.81732 D24 -0.08140 -0.00206 0.00000 -0.05431 -0.05328 -0.13468 Item Value Threshold Converged? Maximum Force 0.051914 0.000450 NO RMS Force 0.010876 0.000300 NO Maximum Displacement 0.167545 0.001800 NO RMS Displacement 0.034824 0.001200 NO Predicted change in Energy=-4.182792D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 1 13:17:12 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 0.224162 2.089846 -0.715057 2 6 0 0.113472 1.206635 -0.090524 3 6 0 -0.037709 -1.346878 0.122666 4 6 0 1.369740 0.717710 0.636255 5 6 0 -1.277544 0.611921 -0.205671 6 6 0 -1.361900 -0.707789 0.122839 7 6 0 1.133239 -0.483972 -0.183402 8 1 0 2.233155 1.322478 0.375358 9 1 0 -2.115863 1.202171 -0.546350 10 1 0 -2.278514 -1.275196 0.194648 11 1 0 1.923959 -0.911820 -0.788101 12 1 0 0.073804 -2.425105 0.077339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087363 0.000000 3 C 3.547031 2.566852 0.000000 4 C 2.240792 1.531491 2.550923 0.000000 5 C 2.167685 1.517191 2.341343 2.779954 0.000000 6 C 3.323315 2.426368 1.470345 3.123700 1.362596 7 C 2.780938 1.976538 1.486406 1.473706 2.648273 8 H 2.411206 2.173367 3.513707 1.085955 3.628704 9 H 2.508415 2.275463 3.356182 3.712504 1.080388 10 H 4.291207 3.458671 2.243107 4.180484 2.173340 11 H 3.450311 2.872687 2.206108 2.234126 3.593137 12 H 4.586424 3.635834 1.084926 3.445160 3.336130 6 7 8 9 10 6 C 0.000000 7 C 2.523805 0.000000 8 H 4.136444 2.187530 0.000000 9 H 2.159681 3.678515 4.447244 0.000000 10 H 1.080412 3.522644 5.209197 2.590923 0.000000 11 H 3.415890 1.083492 2.537977 4.565914 4.331122 12 H 2.238859 2.226744 4.335435 4.282612 2.620965 11 12 11 H 0.000000 12 H 2.542064 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): 6.5514208 4.5682716 2.9019220 Leave Link 202 at Wed Apr 1 13:17:13 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 199.4999473781 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 13:17:15 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 1.927D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Wed Apr 1 13:17:16 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 1 13:17:17 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= -228.063642326988 Leave Link 401 at Wed Apr 1 13:17:18 2009, MaxMem= 157286400 cpu: 0.2 (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 13:17:21 2009, MaxMem= 157286400 cpu: 1.5 (Enter /apps/gaussian/g03_e01/g03/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. 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-06 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. State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000468 CU -0.000236 UV -0.000827 TOTAL -227.753912 ITN= 1 MaxIt= 64 E= -227.7523808064 DE=-2.28D+02 Acc= 1.00D-06 Lan= 0 ITN= 2 MaxIt= 64 E= -227.7543233739 DE=-1.94D-03 Acc= 1.00D-06 Lan= 0 ITN= 3 MaxIt= 64 E= -227.7548246761 DE=-5.01D-04 Acc= 1.00D-06 Lan= 0 ITN= 4 MaxIt= 64 E= -227.7549334527 DE=-1.09D-04 Acc= 1.00D-06 Lan= 0 ITN= 5 MaxIt= 64 E= -227.7549657614 DE=-3.23D-05 Acc= 1.00D-06 Lan= 0 ITN= 6 MaxIt= 64 E= -227.7549757838 DE=-1.00D-05 Acc= 1.00D-06 Lan= 0 ITN= 7 MaxIt= 64 E= -227.7549792052 DE=-3.42D-06 Acc= 1.00D-06 Lan= 0 ITN= 8 MaxIt= 64 E= -227.7549805283 DE=-1.32D-06 Acc= 1.00D-06 Lan= 0 ITN= 9 MaxIt= 64 E= -227.7549811222 DE=-5.94D-07 Acc= 1.00D-06 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.7767199846 ( 135) 0.7862797 ( 40)-0.2493089 ( 158)-0.2056305 ( 93) 0.2017750 ( 107) 0.1993820 ( 149)-0.1868831 ( 113)-0.1531311 ( 140)-0.1527106 ( 124) 0.1252146 ( 75) 0.1005128 ( 98)-0.0880597 ( 116)-0.0821314 ( 141) 0.0737552 ( 69) 0.0701066 ( 56) 0.0683497 ( 74)-0.0680802 ( 175)-0.0586629 ( 43) 0.0563176 ( 136)-0.0535311 ( 126)-0.0512452 ( 95)-0.0490486 ( 163) 0.0480704 ( 165) 0.0431309 ( 73) 0.0420147 ( 131) 0.0398933 ( 133) 0.0374672 ( 109)-0.0374252 ( 160) 0.0355974 ( 35) 0.0353366 ( 151)-0.0342848 ( 14) 0.0332254 ( 87)-0.0317767 ( 63)-0.0307864 ( 117) 0.0307502 ( 161)-0.0306906 ( 36) 0.0303537 ( 129)-0.0288933 ( 102) 0.0284543 ( 24) 0.0279554 ( 71) 0.0276209 ( 29)-0.0274963 ( 130) 0.0273056 ( 88) 0.0252269 ( 86)-0.0245470 ( 94)-0.0244897 ( 62)-0.0243137 ( 150) 0.0241210 ( 147) 0.0236537 ( 51)-0.0236277 ( 134)-0.0226034 ( ( 2) EIGENVALUE -227.7549814277 ( 124) 0.8074915 ( 76)-0.2422154 ( 141) 0.2372093 ( 116)-0.1642397 ( 120) 0.1566262 ( 137)-0.1380995 ( 135)-0.1247076 ( 86)-0.1210464 ( 147) 0.1186470 ( 73) 0.1166113 ( 83)-0.0943733 ( 125)-0.0902130 ( 47)-0.0835522 ( 36) 0.0761878 ( 39)-0.0649168 ( 129)-0.0631755 ( 149) 0.0624105 ( 75)-0.0618158 ( 74) 0.0613812 ( 102)-0.0596689 ( 156)-0.0567313 ( 154) 0.0509639 ( 90)-0.0509038 ( 157) 0.0501228 ( 143) 0.0451262 ( 88) 0.0432276 ( 19)-0.0412029 ( 104)-0.0394694 ( 158) 0.0394383 ( 172)-0.0390315 ( 40) 0.0377165 ( 78) 0.0355458 ( 96) 0.0351298 ( 42) 0.0340964 ( 37) 0.0324243 ( 142)-0.0321932 ( 103) 0.0316416 ( 35)-0.0303850 ( 45) 0.0288365 ( 107)-0.0272430 ( 173) 0.0272401 ( 122)-0.0269892 ( 99) 0.0262144 ( 59)-0.0259609 ( 87) 0.0258075 ( 57)-0.0249748 ( 155)-0.0248105 ( 77) 0.0242025 ( 139)-0.0230401 ( 21) 0.0227278 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.334360D+00 2 0.282654D+00 0.168631D+01 3 -0.107714D+00 -0.351067D+00 0.278582D+00 4 -0.363496D+00 0.791844D-02 0.131097D+00 0.169061D+01 5 -0.288587D-01 -0.428000D-01 -0.133204D-01 -0.116463D+00 0.114523D+00 6 0.673096D-01 -0.574278D-02 0.490185D-01 -0.101958D-01 -0.282648D-02 6 6 0.189561D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 0.996341D+00 2 -0.282736D+00 0.995284D+00 3 0.107707D+00 0.351059D+00 0.245757D+00 4 0.363479D+00 -0.791083D-02 -0.131090D+00 0.175118D+01 5 0.288406D-01 0.428025D-01 0.133194D-01 0.116440D+00 0.136018D+00 6 -0.673187D-01 0.576252D-02 -0.490271D-01 0.101884D-01 0.283777D-02 6 6 0.187542D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 0.101634D+00 2 0.849383D+00 -0.113834D+00 3 -0.186874D+00 0.167671D+00 -0.268311D-02 4 0.267543D-01 0.179103D+00 0.401200D+00 0.109582D-01 5 0.102422D-01 -0.123503D+00 0.645549D-02 -0.172260D-01 0.825471D-02 6 -0.583650D-01 -0.187007D-02 0.526158D-01 -0.115032D-01 0.447714D-03 6 6 -0.432988D-02 Density Matrix for State 1 1 2 3 4 5 1 0.334360D+00 2 0.282654D+00 0.168631D+01 3 -0.107714D+00 -0.351067D+00 0.278582D+00 4 -0.363496D+00 0.791844D-02 0.131097D+00 0.169061D+01 5 -0.288587D-01 -0.428000D-01 -0.133204D-01 -0.116463D+00 0.114523D+00 6 0.673096D-01 -0.574278D-02 0.490185D-01 -0.101958D-01 -0.282648D-02 6 6 0.189561D+01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.665351D+00 2 -0.409622D-04 0.134080D+01 3 -0.328983D-05 -0.359389D-05 0.262170D+00 4 -0.851046D-05 0.380466D-05 0.307467D-05 0.172090D+01 5 -0.907381D-05 0.123461D-05 -0.513163D-06 -0.112732D-04 0.125270D+00 6 -0.454966D-05 0.986979D-05 -0.428172D-05 -0.370410D-05 0.564218D-05 6 6 0.188551D+01 MCSCF converged. Leave Link 510 at Wed Apr 1 13:17:23 2009, MaxMem= 157286400 cpu: 1.1 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 36 NBasis= 36 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 36 NOA= 21 NOB= 21 NVA= 15 NVB= 15 Leave Link 801 at Wed Apr 1 13:17:24 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Not using compressed storage, NAtomX= 12. Will process 12 centers per pass. Leave Link 1101 at Wed Apr 1 13:17:26 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1003.exe) Gradient Difference/Derivative Coupling Calculation CP-MCSCF equations will not be solved NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 6 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 12. State 2 State 1 Energy difference= -0.0217386 Derivative Coupling -0.0020719606 0.0050112950 0.0012552934 0.0518191745 0.0094625507 0.0181949860 0.0618186977 0.0089255326 -0.0067214450 -0.0263444403 0.0413305028 -0.0104884276 -0.0280789788 -0.0408180441 0.0047966189 -0.0245019869 0.0480848854 -0.0043986787 -0.0304007709 -0.0741780131 -0.0035386592 -0.0011199810 0.0020828627 -0.0000107277 -0.0007312927 0.0003268508 0.0025592980 -0.0005066520 -0.0003014045 -0.0008340702 0.0010713528 -0.0004680924 0.0059088078 -0.0009531620 0.0005410740 -0.0067229957 Unscaled Gradient Difference -0.0047696764 0.0073326803 0.0124129653 -0.1198182934 0.0648924723 0.0338787089 -0.0170907760 0.0234522487 -0.0119925606 -0.0259043134 -0.0464743230 -0.0969429483 0.0607507394 0.0647367741 -0.0109526103 0.0363357464 -0.0436787253 0.0120916800 0.0545020925 -0.0580567605 0.0554420540 0.0038483264 0.0007389183 0.0024106473 0.0039517607 -0.0024057022 -0.0050766399 -0.0004911157 -0.0005141860 0.0013623963 0.0087528293 -0.0125320689 0.0087876420 -0.0000673197 0.0025086722 -0.0014213346 Gradient of iOther State -0.0019511541 -0.0108588443 -0.0148234384 0.1009931324 -0.0632360526 -0.0168824735 0.0302475599 -0.0252728735 0.0139217482 0.0806236355 0.0233999004 0.1172534108 -0.0844377530 -0.0780692118 -0.0105143071 -0.0627859753 0.0736684509 -0.0125242942 -0.0411130933 0.0755321228 -0.0609839328 -0.0077965084 -0.0003532392 -0.0107659282 -0.0050136456 -0.0044951535 0.0004203445 0.0004893587 0.0015417488 -0.0002456429 -0.0110137976 0.0114844051 -0.0084029658 0.0017582407 -0.0033412535 0.0035474794 Gradient of iVec State. -0.0067208305 -0.0035261640 -0.0024104730 -0.0188251610 0.0016564198 0.0169962354 0.0131567839 -0.0018206248 0.0019291875 0.0547193221 -0.0230744226 0.0203104626 -0.0236870136 -0.0133324376 -0.0214669174 -0.0264502289 0.0299897257 -0.0004326142 0.0133889992 0.0174753623 -0.0055418789 -0.0039481820 0.0003856791 -0.0083552809 -0.0010618849 -0.0069008556 -0.0046562954 -0.0000017570 0.0010275628 0.0011167534 -0.0022609684 -0.0010476638 0.0003846762 0.0016909210 -0.0008325813 0.0021261448 The angle between DerCp and UGrDif has cos=-0.317 and it is: 1.893 rad or :108.47 degrees. The length**2 of DerCp is:0.0215 and GrDif is:0.0543 But the length of DerCp is:0.1468 and GrDif is:0.2331 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.1468) and UGrDif(L=0.2331) is 108.47 degs Angle of Force (L=0.0912) and UGrDif(L=0.2331) is 102.58 degs Angle of Force (L=0.0912) and DerCp (L=0.1468) is 94.25 degs Angle of UGrDif(L=0.2331) and DerCp (L=0.1468) is 108.47 degs Angle of UGrDif(L=0.2331) and Force (L=0.0879) is 90.00 degs Angle of Dercpl(L=0.1468) and Force (L=0.0879) is 90.00 degs Projected Gradient of iVec State. -0.0074262159 -0.0022612221 -0.0009837037 -0.0262765508 0.0094019894 0.0223503777 0.0174746232 0.0015229377 0.0000061515 0.0493963895 -0.0238656912 0.0090999580 -0.0200874651 -0.0105739661 -0.0221421364 -0.0250592732 0.0301595801 0.0004014842 0.0161032542 0.0040493671 -0.0000733817 -0.0036550437 0.0006691370 -0.0081033577 -0.0007194658 -0.0071210079 -0.0049360469 -0.0001033846 0.0009438050 0.0011772727 -0.0012364941 -0.0024091094 0.0018910365 0.0015896262 -0.0005158195 0.0013123459 Projected Ivec Gradient: RMS= 0.01465 MAX= 0.04940 SCoeff= 0.1865074735665944 Scaled Projected Gradient of iVec State. -0.0083157962 -0.0008936225 0.0013314071 -0.0486235580 0.0215049205 0.0286690101 0.0142870657 0.0058969573 -0.0022305507 0.0445650415 -0.0325334998 -0.0089806264 -0.0087569982 0.0014999261 -0.0241848801 -0.0182823849 0.0220131714 0.0026566729 0.0262683018 -0.0067786526 0.0102669757 -0.0029373020 0.0008069508 -0.0076537539 0.0000175671 -0.0075696893 -0.0058828782 -0.0001949813 0.0008479054 0.0014313697 0.0003959740 -0.0047464340 0.0035299975 0.0015770706 -0.0000479334 0.0010472564 Leave Link 1003 at Wed Apr 1 13:17:29 2009, MaxMem= 157286400 cpu: 1.7 (Enter /apps/gaussian/g03_e01/g03/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.008315796 0.000893622 -0.001331407 2 6 0.048623558 -0.021504920 -0.028669010 3 6 -0.014287066 -0.005896957 0.002230551 4 6 -0.044565042 0.032533500 0.008980626 5 6 0.008756998 -0.001499926 0.024184880 6 6 0.018282385 -0.022013171 -0.002656673 7 6 -0.026268302 0.006778653 -0.010266976 8 1 0.002937302 -0.000806951 0.007653754 9 1 -0.000017567 0.007569689 0.005882878 10 1 0.000194981 -0.000847905 -0.001431370 11 1 -0.000395974 0.004746434 -0.003529997 12 1 -0.001577071 0.000047933 -0.001047256 ------------------------------------------------------------------- Cartesian Forces: Max 0.048623558 RMS 0.016348426 Leave Link 716 at Wed Apr 1 13:17:30 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.049975447 RMS 0.011308835 Search for a local minimum. Step number 26 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 24 25 26 Eigenvalues --- 0.01346 0.01609 0.02125 0.02242 0.02307 Eigenvalues --- 0.02485 0.03794 0.05806 0.06660 0.13444 Eigenvalues --- 0.15205 0.15417 0.15877 0.16169 0.16576 Eigenvalues --- 0.20164 0.21795 0.34372 0.34438 0.35029 Eigenvalues --- 0.36534 0.36549 0.36601 0.38106 0.39714 Eigenvalues --- 0.53677 0.62541 0.70070 2.23584 13.15616 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 Angle between quadratic step and forces= 78.02 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.551 Iteration 1 RMS(Cart)= 0.03336996 RMS(Int)= 0.00150397 Iteration 2 RMS(Cart)= 0.00152518 RMS(Int)= 0.00061551 Iteration 3 RMS(Cart)= 0.00000181 RMS(Int)= 0.00061550 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05482 0.00243 0.00000 -0.00607 -0.00607 2.04874 R2 2.89410 -0.04998 0.00000 -0.00813 -0.00832 2.88577 R3 2.86707 0.00105 0.00000 0.00091 0.00085 2.86792 R4 2.77855 -0.03126 0.00000 0.04501 0.04499 2.82354 R5 2.80890 0.00189 0.00000 -0.00473 -0.00475 2.80415 R6 2.05021 -0.00019 0.00000 0.00061 0.00061 2.05082 R7 2.78490 0.01286 0.00000 0.01445 0.01473 2.79963 R8 2.05216 0.00026 0.00000 -0.00207 -0.00207 2.05009 R9 2.57493 0.00860 0.00000 -0.00184 -0.00181 2.57312 R10 2.04164 0.00226 0.00000 -0.00040 -0.00040 2.04124 R11 2.04168 0.00017 0.00000 -0.00027 -0.00027 2.04142 R12 2.04750 -0.00013 0.00000 -0.00072 -0.00072 2.04678 A1 2.03574 -0.00308 0.00000 0.01753 0.01576 2.05150 A2 1.94779 0.01148 0.00000 0.02047 0.01869 1.96649 A3 2.29555 -0.00746 0.00000 -0.02830 -0.03050 2.26505 A4 2.04560 -0.01059 0.00000 -0.00239 -0.00317 2.04243 A5 2.12297 0.00353 0.00000 -0.01867 -0.01871 2.10426 A6 2.07988 0.00693 0.00000 0.00906 0.00892 2.08880 A7 1.43512 -0.01445 0.00000 0.00096 -0.00015 1.43497 A8 1.93949 -0.00346 0.00000 0.00944 0.00971 1.94920 A9 2.03541 0.00278 0.00000 0.00074 0.00086 2.03627 A10 2.00216 0.01414 0.00000 0.00826 0.00723 2.00939 A11 2.11904 -0.01237 0.00000 0.01510 0.01462 2.13366 A12 2.16171 -0.00185 0.00000 -0.02474 -0.02501 2.13671 A13 1.94463 -0.01064 0.00000 -0.00207 -0.00239 1.94224 A14 2.13625 0.00431 0.00000 -0.00346 -0.00316 2.13309 A15 2.18608 0.00555 0.00000 0.00393 0.00399 2.19007 A16 2.07747 0.01036 0.00000 0.00183 0.00130 2.07877 A17 2.04945 -0.00562 0.00000 0.01125 0.01138 2.06084 A18 2.11213 -0.00654 0.00000 -0.00632 -0.00618 2.10595 D1 -2.06471 -0.00143 0.00000 -0.04430 -0.04394 -2.10865 D2 -0.04713 -0.00382 0.00000 -0.04285 -0.04272 -0.08985 D3 0.97004 0.01153 0.00000 0.08313 0.08314 1.05319 D4 2.98762 0.00915 0.00000 0.08459 0.08436 3.07199 D5 2.74041 -0.00752 0.00000 0.02078 0.02054 2.76095 D6 -0.37711 -0.00394 0.00000 0.08265 0.08338 -0.29373 D7 -0.29849 -0.01935 0.00000 -0.10175 -0.10160 -0.40009 D8 2.86718 -0.01577 0.00000 -0.03988 -0.03876 2.82842 D9 0.02843 0.00393 0.00000 0.03595 0.03642 0.06486 D10 2.98674 0.00002 0.00000 0.02752 0.02837 3.01510 D11 -2.83056 0.00341 0.00000 0.08204 0.08171 -2.74885 D12 0.12774 -0.00050 0.00000 0.07360 0.07365 0.20140 D13 0.98211 0.00365 0.00000 -0.06130 -0.06156 0.92054 D14 -2.47080 -0.00374 0.00000 -0.03933 -0.03936 -2.51016 D15 -2.43484 0.00367 0.00000 -0.11082 -0.11106 -2.54590 D16 0.39544 -0.00371 0.00000 -0.08885 -0.08885 0.30658 D17 -1.22024 -0.02189 0.00000 -0.00804 -0.00814 -1.22838 D18 2.24418 -0.01456 0.00000 -0.03409 -0.03420 2.20998 D19 -3.13630 -0.01114 0.00000 -0.01909 -0.01897 3.12791 D20 0.32812 -0.00380 0.00000 -0.04515 -0.04503 0.28309 D21 -0.29953 -0.00129 0.00000 0.02379 0.02431 -0.27522 D22 3.03165 0.00298 0.00000 0.03347 0.03362 3.06527 D23 2.81732 -0.00512 0.00000 -0.03916 -0.03804 2.77928 D24 -0.13468 -0.00085 0.00000 -0.02948 -0.02873 -0.16341 Item Value Threshold Converged? Maximum Force 0.049975 0.000450 NO RMS Force 0.011309 0.000300 NO Maximum Displacement 0.147664 0.001800 NO RMS Displacement 0.033681 0.001200 NO Predicted change in Energy=-3.731973D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 1 13:17:31 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 0.227225 2.092007 -0.748027 2 6 0 0.124119 1.200786 -0.139363 3 6 0 -0.027291 -1.358291 0.119665 4 6 0 1.351421 0.731058 0.638503 5 6 0 -1.276642 0.618699 -0.187015 6 6 0 -1.367352 -0.698033 0.147716 7 6 0 1.144171 -0.494144 -0.168201 8 1 0 2.227146 1.326611 0.403251 9 1 0 -2.124774 1.185916 -0.541576 10 1 0 -2.285141 -1.261158 0.234535 11 1 0 1.951433 -0.909815 -0.758686 12 1 0 0.055683 -2.433637 -0.000802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.084149 0.000000 3 C 3.566823 2.576605 0.000000 4 C 2.244653 1.527085 2.556447 0.000000 5 C 2.178758 1.517639 2.358690 2.756959 0.000000 6 C 3.336068 2.431545 1.494152 3.110450 1.361637 7 C 2.804490 1.978415 1.483893 1.481501 2.664415 8 H 2.431246 2.175542 3.517329 1.084859 3.622993 9 H 2.528937 2.284627 3.362985 3.699111 1.080175 10 H 4.303618 3.464896 2.262856 4.166137 2.174543 11 H 3.461783 2.859593 2.210877 2.237100 3.617130 12 H 4.590123 3.637706 1.085249 3.478928 3.335643 6 7 8 9 10 6 C 0.000000 7 C 2.539512 0.000000 8 H 4.133387 2.194206 0.000000 9 H 2.144313 3.694322 4.455525 0.000000 10 H 1.080271 3.537045 5.204396 2.572206 0.000000 11 H 3.446846 1.083110 2.535293 4.588539 4.365603 12 H 2.249313 2.230350 4.360959 4.260047 2.628601 11 12 11 H 0.000000 12 H 2.547604 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): 6.4765353 4.5713005 2.8953899 Leave Link 202 at Wed Apr 1 13:17:32 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 199.0806821755 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 13:17:34 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 1.940D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Wed Apr 1 13:17:35 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 1 13:17:36 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= 1.69D-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= -228.062827948323 Leave Link 401 at Wed Apr 1 13:17:37 2009, MaxMem= 157286400 cpu: 0.2 (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 13:17:40 2009, MaxMem= 157286400 cpu: 1.4 (Enter /apps/gaussian/g03_e01/g03/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. 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-06 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. State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000426 CU -0.000257 UV -0.000900 TOTAL -227.756261 ITN= 1 MaxIt= 64 E= -227.7546775736 DE=-2.28D+02 Acc= 1.00D-06 Lan= 0 ITN= 2 MaxIt= 64 E= -227.7565592074 DE=-1.88D-03 Acc= 1.00D-06 Lan= 0 ITN= 3 MaxIt= 64 E= -227.7569112230 DE=-3.52D-04 Acc= 1.00D-06 Lan= 0 ITN= 4 MaxIt= 64 E= -227.7569546034 DE=-4.34D-05 Acc= 1.00D-06 Lan= 0 ITN= 5 MaxIt= 64 E= -227.7569479210 DE= 6.68D-06 Acc= 1.00D-06 Lan= 0 ITN= 6 MaxIt= 64 E= -227.7569362456 DE= 1.17D-05 Acc= 1.00D-06 Lan= 0 ITN= 7 MaxIt= 64 E= -227.7569276647 DE= 8.58D-06 Acc= 1.00D-06 Lan= 0 ITN= 8 MaxIt= 64 E= -227.7569223625 DE= 5.30D-06 Acc= 1.00D-06 Lan= 0 ITN= 9 MaxIt= 64 E= -227.7569193088 DE= 3.05D-06 Acc= 1.00D-06 Lan= 0 ITN= 10 MaxIt= 64 E= -227.7569176147 DE= 1.69D-06 Acc= 1.00D-06 Lan= 0 ITN= 11 MaxIt= 64 E= -227.7569166979 DE= 9.17D-07 Acc= 1.00D-06 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.7786421271 ( 135) 0.7916708 ( 40)-0.2507064 ( 158)-0.2055219 ( 149)-0.1960158 ( 107) 0.1917103 ( 93) 0.1889378 ( 113)-0.1409535 ( 140)-0.1350823 ( 75) 0.1178360 ( 76) 0.1046604 ( 124)-0.0900138 ( 98)-0.0895585 ( 74)-0.0821574 ( 69) 0.0691609 ( 56) 0.0674147 ( 136)-0.0604948 ( 175)-0.0546747 ( 102) 0.0515448 ( 43) 0.0503911 ( 165) 0.0484029 ( 163) 0.0483859 ( 126)-0.0465932 ( 95)-0.0446510 ( 116)-0.0440343 ( 161)-0.0425698 ( 109)-0.0420991 ( 35) 0.0413954 ( 137) 0.0402315 ( 131) 0.0389154 ( 120)-0.0387119 ( 133) 0.0371563 ( 87)-0.0366510 ( 143)-0.0356966 ( 160) 0.0354449 ( 14) 0.0352898 ( 24) 0.0334575 ( 130) 0.0317221 ( 117) 0.0311137 ( 63)-0.0301126 ( 151)-0.0288352 ( 62)-0.0287928 ( 150) 0.0285086 ( 94)-0.0272897 ( 29)-0.0270204 ( 71) 0.0264824 ( 3)-0.0248749 ( 162)-0.0227424 ( 51)-0.0224491 ( 155) 0.0221571 ( 27) 0.0210844 ( ( 2) EIGENVALUE -227.7569162120 ( 124) 0.8108585 ( 141) 0.2514559 ( 76)-0.2197859 ( 116)-0.1768882 ( 120) 0.1510916 ( 137)-0.1266249 ( 147) 0.1236489 ( 73) 0.1235483 ( 86)-0.1209319 ( 83)-0.0962114 ( 125)-0.0900653 ( 36) 0.0850327 ( 93) 0.0841298 ( 47)-0.0815830 ( 135) 0.0723722 ( 39)-0.0682956 ( 129)-0.0669214 ( 156)-0.0585276 ( 113)-0.0568178 ( 88) 0.0549422 ( 140)-0.0526006 ( 107) 0.0498708 ( 154) 0.0496427 ( 157) 0.0496090 ( 102)-0.0482459 ( 90)-0.0481148 ( 104)-0.0418579 ( 74) 0.0414315 ( 172)-0.0413132 ( 19)-0.0406909 ( 78) 0.0387885 ( 143) 0.0378321 ( 40)-0.0377448 ( 142)-0.0372152 ( 42) 0.0370468 ( 96) 0.0331227 ( 75)-0.0309772 ( 103) 0.0304127 ( 59)-0.0300824 ( 37) 0.0298126 ( 45) 0.0292651 ( 126)-0.0290846 ( 122)-0.0273530 ( 151)-0.0257637 ( 173) 0.0247996 ( 99) 0.0242991 ( 95)-0.0240957 ( 34)-0.0238075 ( 57)-0.0233302 ( 35)-0.0232300 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.333627D+00 2 -0.187497D+00 0.169969D+01 3 -0.205825D-02 -0.391098D+00 0.270627D+00 4 -0.314020D+00 -0.105715D+00 -0.133586D+00 0.168703D+01 5 -0.296168D-01 0.327222D-01 -0.176747D-01 -0.870226D-01 0.114267D+00 6 0.931707D-01 -0.117033D-02 0.140910D-01 -0.543074D-03 -0.549654D-03 6 6 0.189476D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 0.100468D+01 2 0.187473D+00 0.983914D+00 3 0.205767D-02 0.391096D+00 0.246888D+00 4 0.314014D+00 0.105718D+00 0.133585D+00 0.174949D+01 5 0.296133D-01 -0.327201D-01 0.176743D-01 0.870171D-01 0.141879D+00 6 -0.931721D-01 0.117518D-02 -0.140894D-01 0.539991D-03 0.551673D-03 6 6 0.187315D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 -0.688757D-01 2 0.870908D+00 0.663814D-01 3 -0.215572D+00 -0.244596D-01 0.141111D-01 4 -0.192484D+00 0.155508D+00 0.394245D+00 -0.145305D-01 5 -0.994612D-02 -0.129501D+00 -0.321351D-02 -0.876979D-01 0.236137D-02 6 -0.118753D-01 -0.956518D-02 0.656795D-01 -0.147686D-01 -0.157804D-02 6 6 0.552414D-03 Density Matrix for State 1 1 2 3 4 5 1 0.333627D+00 2 -0.187497D+00 0.169969D+01 3 -0.205825D-02 -0.391098D+00 0.270627D+00 4 -0.314020D+00 -0.105715D+00 -0.133586D+00 0.168703D+01 5 -0.296168D-01 0.327222D-01 -0.176747D-01 -0.870226D-01 0.114267D+00 6 0.931707D-01 -0.117033D-02 0.140910D-01 -0.543074D-03 -0.549654D-03 6 6 0.189476D+01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.669152D+00 2 -0.116818D-04 0.134180D+01 3 -0.286621D-06 -0.116338D-05 0.258758D+00 4 -0.293225D-05 0.189271D-05 -0.647783D-06 0.171826D+01 5 -0.173920D-05 0.104645D-05 -0.182894D-06 -0.273343D-05 0.128073D+00 6 -0.735974D-06 0.242554D-05 0.837075D-06 -0.154155D-05 0.100959D-05 6 6 0.188396D+01 MCSCF converged. Leave Link 510 at Wed Apr 1 13:17:43 2009, MaxMem= 157286400 cpu: 1.3 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 36 NBasis= 36 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 36 NOA= 21 NOB= 21 NVA= 15 NVB= 15 Leave Link 801 at Wed Apr 1 13:17:44 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Not using compressed storage, NAtomX= 12. Will process 12 centers per pass. Leave Link 1101 at Wed Apr 1 13:17:45 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l1003.exe) Gradient Difference/Derivative Coupling Calculation CP-MCSCF equations will not be solved NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 6 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 12. State 2 State 1 Energy difference= -0.0217259 Derivative Coupling -0.0004341689 0.0019210001 -0.0027749951 0.0746195217 -0.0107945073 0.0069544541 0.0570374170 0.0024154799 -0.0033199804 -0.0157185919 0.0467529538 0.0157665027 -0.0385361531 -0.0508819325 0.0075602936 -0.0291808280 0.0511107618 -0.0064476703 -0.0414486600 -0.0462951002 -0.0167632377 -0.0018585319 0.0013871815 -0.0006764553 -0.0016008744 0.0011200937 0.0036874332 -0.0003181286 -0.0000738358 -0.0007239747 -0.0018115515 0.0032155930 0.0019068044 -0.0007494503 0.0001223120 -0.0051691746 Unscaled Gradient Difference -0.0065877125 0.0119152975 0.0112187335 -0.0425703708 0.0702409224 0.0484711074 0.0603338016 0.0325237939 -0.0179699495 -0.0484733678 0.0055529317 -0.0931431507 0.0186524116 0.0075300540 -0.0053390345 0.0034124162 0.0155836148 0.0046433630 0.0053314979 -0.1368723646 0.0456064767 0.0020784241 0.0028184028 0.0018171156 0.0023653618 -0.0015548719 -0.0012656623 -0.0010769145 -0.0007568575 0.0003614633 0.0076654161 -0.0101646853 0.0134913314 -0.0011309637 0.0031837623 -0.0078917939 Gradient of iOther State -0.0008655223 -0.0141133749 -0.0113029780 0.0659889723 -0.0637194283 -0.0335101838 0.0018755761 -0.0360788778 0.0154422491 0.0876590180 0.0029688658 0.1181699268 -0.0619695266 -0.0450817819 -0.0069230113 -0.0598244851 0.0472152784 -0.0074516252 -0.0124025575 0.1095558652 -0.0586718983 -0.0073374203 -0.0018216950 -0.0094562973 -0.0048354730 -0.0074584107 -0.0017403345 0.0009255992 0.0016601286 0.0007546892 -0.0101160049 0.0108983520 -0.0107941465 0.0009018241 -0.0040249215 0.0054836098 Gradient of iVec State. -0.0074532348 -0.0021980774 -0.0000842445 0.0234186016 0.0065214942 0.0149609236 0.0622093777 -0.0035550839 -0.0025277004 0.0391856503 0.0085217975 0.0250267762 -0.0433171151 -0.0375517279 -0.0122620458 -0.0564120689 0.0627988931 -0.0028082623 -0.0070710596 -0.0273164994 -0.0130654216 -0.0052589962 0.0009967077 -0.0076391817 -0.0024701113 -0.0090132826 -0.0030059968 -0.0001513153 0.0009032712 0.0011161525 -0.0024505888 0.0007336667 0.0026971849 -0.0002291396 -0.0008411592 -0.0024081841 The angle between DerCp and UGrDif has cos= 0.132 and it is: 1.438 rad or : 82.41 degrees. The length**2 of DerCp is:0.0235 and GrDif is:0.0475 But the length of DerCp is:0.1534 and GrDif is:0.2179 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.1534) and UGrDif(L=0.2179) is 82.41 degs Angle of Force (L=0.1369) and UGrDif(L=0.2179) is 85.04 degs Angle of Force (L=0.1369) and DerCp (L=0.1534) is 41.77 degs Angle of UGrDif(L=0.2179) and DerCp (L=0.1534) is 82.41 degs Angle of UGrDif(L=0.2179) and Force (L=0.0912) is 90.00 degs Angle of Dercpl(L=0.1534) and Force (L=0.0912) is 90.00 degs Projected Gradient of iVec State. -0.0072145317 -0.0033871898 0.0018528624 -0.0266709903 0.0142619295 0.0106972321 0.0246386511 -0.0049149382 -0.0004523733 0.0492938192 -0.0226132561 0.0137939852 -0.0174747950 -0.0035622592 -0.0173449338 -0.0369260731 0.0288351647 0.0015272888 0.0206107284 0.0025000051 -0.0015347223 -0.0040035702 0.0000933912 -0.0071740572 -0.0013842940 -0.0097722306 -0.0054747817 0.0000525242 0.0009466700 0.0016017347 -0.0011833848 -0.0014891268 0.0015296994 0.0002619162 -0.0008981597 0.0009780657 Projected Ivec Gradient: RMS= 0.01520 MAX= 0.04929 SCoeff= 0.1994123095934050 Scaled Projected Gradient of iVec State. -0.0085282027 -0.0010111328 0.0040900160 -0.0351600462 0.0282688341 0.0203629676 0.0366699538 0.0015707066 -0.0040358024 0.0396276330 -0.0215059332 -0.0047799056 -0.0137552746 -0.0020606738 -0.0184096030 -0.0362455953 0.0319427293 0.0024532326 0.0216738947 -0.0247940292 0.0075597705 -0.0035891069 0.0006554154 -0.0068117020 -0.0009126118 -0.0100822912 -0.0057271703 -0.0001622258 0.0007957433 0.0016738149 0.0003451935 -0.0035160902 0.0042200369 0.0000363881 -0.0002632783 -0.0005956552 Leave Link 1003 at Wed Apr 1 13:17:48 2009, MaxMem= 157286400 cpu: 1.7 (Enter /apps/gaussian/g03_e01/g03/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.008528203 0.001011133 -0.004090016 2 6 0.035160046 -0.028268834 -0.020362968 3 6 -0.036669954 -0.001570707 0.004035802 4 6 -0.039627633 0.021505933 0.004779906 5 6 0.013755275 0.002060674 0.018409603 6 6 0.036245595 -0.031942729 -0.002453233 7 6 -0.021673895 0.024794029 -0.007559770 8 1 0.003589107 -0.000655415 0.006811702 9 1 0.000912612 0.010082291 0.005727170 10 1 0.000162226 -0.000795743 -0.001673815 11 1 -0.000345194 0.003516090 -0.004220037 12 1 -0.000036388 0.000263278 0.000595655 ------------------------------------------------------------------- Cartesian Forces: Max 0.039627633 RMS 0.016834919 Leave Link 716 at Wed Apr 1 13:17:49 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.049023672 RMS 0.012168714 Search for a local minimum. Step number 27 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 25 26 27 Eigenvalues --- 0.01454 0.01548 0.02153 0.02249 0.02307 Eigenvalues --- 0.02507 0.03770 0.05404 0.06403 0.12629 Eigenvalues --- 0.15170 0.15490 0.15847 0.16303 0.16593 Eigenvalues --- 0.19756 0.21943 0.34369 0.34449 0.35003 Eigenvalues --- 0.36540 0.36549 0.36618 0.38040 0.39755 Eigenvalues --- 0.52696 0.62394 0.87875 2.10989 13.23570 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 Angle between quadratic step and forces= 79.21 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.679 Iteration 1 RMS(Cart)= 0.03796385 RMS(Int)= 0.00183389 Iteration 2 RMS(Cart)= 0.00192965 RMS(Int)= 0.00067870 Iteration 3 RMS(Cart)= 0.00000381 RMS(Int)= 0.00067869 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04874 0.00403 0.00000 -0.00605 -0.00605 2.04270 R2 2.88577 -0.04610 0.00000 -0.00341 -0.00384 2.88194 R3 2.86792 -0.00700 0.00000 0.00222 0.00203 2.86995 R4 2.82354 -0.04902 0.00000 0.03670 0.03683 2.86037 R5 2.80415 0.00821 0.00000 0.01488 0.01496 2.81912 R6 2.05082 -0.00037 0.00000 0.00041 0.00041 2.05124 R7 2.79963 0.00013 0.00000 0.01504 0.01539 2.81502 R8 2.05009 0.00131 0.00000 -0.00110 -0.00110 2.04899 R9 2.57312 0.01061 0.00000 0.01988 0.01995 2.59307 R10 2.04124 0.00265 0.00000 -0.00116 -0.00116 2.04008 R11 2.04142 0.00012 0.00000 -0.00012 -0.00012 2.04130 R12 2.04678 0.00078 0.00000 0.00234 0.00234 2.04912 A1 2.05150 -0.00414 0.00000 0.01165 0.01066 2.06216 A2 1.96649 0.01020 0.00000 0.02924 0.02811 1.99460 A3 2.26505 -0.00623 0.00000 -0.04250 -0.04479 2.22026 A4 2.04243 -0.00975 0.00000 -0.01035 -0.01108 2.03134 A5 2.10426 0.00373 0.00000 -0.01235 -0.01216 2.09210 A6 2.08880 0.00576 0.00000 0.01266 0.01274 2.10154 A7 1.43497 -0.01883 0.00000 -0.00236 -0.00441 1.43056 A8 1.94920 -0.00180 0.00000 0.02117 0.02179 1.97099 A9 2.03627 0.00262 0.00000 -0.00275 -0.00246 2.03380 A10 2.00939 0.01150 0.00000 0.00185 0.00009 2.00948 A11 2.13366 -0.01304 0.00000 0.00840 0.00779 2.14145 A12 2.13671 0.00130 0.00000 -0.01618 -0.01639 2.12032 A13 1.94224 -0.01013 0.00000 0.00314 0.00272 1.94496 A14 2.13309 0.00414 0.00000 -0.00436 -0.00398 2.12911 A15 2.19007 0.00501 0.00000 0.00175 0.00188 2.19195 A16 2.07877 0.01103 0.00000 -0.00924 -0.00962 2.06915 A17 2.06084 -0.00653 0.00000 0.00841 0.00860 2.06944 A18 2.10595 -0.00656 0.00000 -0.00114 -0.00091 2.10505 D1 -2.10865 0.00047 0.00000 -0.00568 -0.00490 -2.11354 D2 -0.08985 -0.00385 0.00000 -0.00870 -0.00835 -0.09819 D3 1.05319 0.01161 0.00000 0.10155 0.10139 1.15457 D4 3.07199 0.00729 0.00000 0.09853 0.09794 -3.11326 D5 2.76095 -0.00805 0.00000 -0.01079 -0.01057 2.75038 D6 -0.29373 -0.00519 0.00000 0.06503 0.06588 -0.22784 D7 -0.40009 -0.01888 0.00000 -0.11395 -0.11348 -0.51358 D8 2.82842 -0.01602 0.00000 -0.03813 -0.03703 2.79139 D9 0.06486 0.00474 0.00000 0.03275 0.03302 0.09788 D10 3.01510 0.00000 0.00000 0.03585 0.03664 3.05175 D11 -2.74885 0.00458 0.00000 0.06373 0.06335 -2.68550 D12 0.20140 -0.00016 0.00000 0.06682 0.06697 0.26837 D13 0.92054 0.00693 0.00000 -0.05139 -0.05181 0.86874 D14 -2.51016 -0.00194 0.00000 -0.05893 -0.05906 -2.56922 D15 -2.54590 0.00672 0.00000 -0.08695 -0.08723 -2.63313 D16 0.30658 -0.00215 0.00000 -0.09448 -0.09448 0.21210 D17 -1.22838 -0.02214 0.00000 -0.02615 -0.02601 -1.25439 D18 2.20998 -0.01315 0.00000 -0.01998 -0.02017 2.18981 D19 3.12791 -0.01110 0.00000 -0.04860 -0.04816 3.07975 D20 0.28309 -0.00211 0.00000 -0.04243 -0.04232 0.24077 D21 -0.27522 -0.00200 0.00000 0.02942 0.03024 -0.24499 D22 3.06527 0.00313 0.00000 0.02700 0.02723 3.09250 D23 2.77928 -0.00566 0.00000 -0.04519 -0.04388 2.73540 D24 -0.16341 -0.00053 0.00000 -0.04761 -0.04689 -0.21030 Item Value Threshold Converged? Maximum Force 0.049024 0.000450 NO RMS Force 0.012169 0.000300 NO Maximum Displacement 0.139247 0.001800 NO RMS Displacement 0.038629 0.001200 NO Predicted change in Energy=-3.287432D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 1 13:17:51 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.243244 2.081750 -0.802828 2 6 0 0.130634 1.196570 -0.192722 3 6 0 -0.019427 -1.374594 0.108735 4 6 0 1.322480 0.742557 0.643442 5 6 0 -1.279353 0.633001 -0.164107 6 6 0 -1.369890 -0.694002 0.173204 7 6 0 1.153607 -0.495367 -0.167772 8 1 0 2.216858 1.326163 0.455961 9 1 0 -2.133979 1.181043 -0.531146 10 1 0 -2.287442 -1.252692 0.286398 11 1 0 1.983927 -0.901560 -0.734676 12 1 0 0.039341 -2.442870 -0.074488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.080950 0.000000 3 C 3.584167 2.593121 0.000000 4 C 2.247194 1.525055 2.562997 0.000000 5 C 2.196620 1.518714 2.385853 2.726476 0.000000 6 C 3.355539 2.441258 1.513642 3.087667 1.372193 7 C 2.805991 1.977308 1.491812 1.489645 2.681888 8 H 2.459799 2.188587 3.523581 1.084277 3.617796 9 H 2.556614 2.289814 3.378173 3.676824 1.079561 10 H 4.325423 3.474986 2.278226 4.140052 2.185185 11 H 3.454673 2.851414 2.224530 2.244960 3.650949 12 H 4.587401 3.642505 1.085468 3.508393 3.347831 6 7 8 9 10 6 C 0.000000 7 C 2.554165 0.000000 8 H 4.126231 2.199436 0.000000 9 H 2.143766 3.708181 4.463768 0.000000 10 H 1.080207 3.552552 5.193068 2.571962 0.000000 11 H 3.480721 1.084346 2.536656 4.619071 4.405732 12 H 2.259607 2.245676 4.385040 4.250247 2.638310 11 12 11 H 0.000000 12 H 2.567665 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): 6.3606202 4.5764796 2.8914382 Leave Link 202 at Wed Apr 1 13:17:52 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 198.4109888480 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 13:17:53 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.991D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Wed Apr 1 13:17:55 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 1 13:17:56 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69D-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= -228.057640829006 Leave Link 401 at Wed Apr 1 13:17:58 2009, MaxMem= 157286400 cpu: 0.2 (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 13:18:00 2009, MaxMem= 157286400 cpu: 1.5 (Enter /apps/gaussian/g03_e01/g03/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. 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-06 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. State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000499 CU -0.000324 UV -0.001005 TOTAL -227.756685 ITN= 1 MaxIt= 64 E= -227.7548573021 DE=-2.28D+02 Acc= 1.00D-06 Lan= 0 ITN= 2 MaxIt= 64 E= -227.7571823798 DE=-2.33D-03 Acc= 1.00D-06 Lan= 0 ITN= 3 MaxIt= 64 E= -227.7576108357 DE=-4.28D-04 Acc= 1.00D-06 Lan= 0 ITN= 4 MaxIt= 64 E= -227.7576707294 DE=-5.99D-05 Acc= 1.00D-06 Lan= 0 ITN= 5 MaxIt= 64 E= -227.7576692852 DE= 1.44D-06 Acc= 1.00D-06 Lan= 0 ITN= 6 MaxIt= 64 E= -227.7576592025 DE= 1.01D-05 Acc= 1.00D-06 Lan= 0 ITN= 7 MaxIt= 64 E= -227.7576508275 DE= 8.38D-06 Acc= 1.00D-06 Lan= 0 ITN= 8 MaxIt= 64 E= -227.7576452444 DE= 5.58D-06 Acc= 1.00D-06 Lan= 0 ITN= 9 MaxIt= 64 E= -227.7576417900 DE= 3.45D-06 Acc= 1.00D-06 Lan= 0 ITN= 10 MaxIt= 64 E= -227.7576397182 DE= 2.07D-06 Acc= 1.00D-06 Lan= 0 ITN= 11 MaxIt= 64 E= -227.7576384921 DE= 1.23D-06 Acc= 1.00D-06 Lan= 0 ITN= 12 MaxIt= 64 E= -227.7576377700 DE= 7.22D-07 Acc= 1.00D-06 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.7780242838 ( 135) 0.7612935 ( 40)-0.2423967 ( 124)-0.2292396 ( 149)-0.1956362 ( 158)-0.1938467 ( 107) 0.1743312 ( 93) 0.1726841 ( 76) 0.1538664 ( 75) 0.1268537 ( 113)-0.1257869 ( 140)-0.1177660 ( 74)-0.0926707 ( 98)-0.0864854 ( 120)-0.0693739 ( 69) 0.0655795 ( 136)-0.0654351 ( 102) 0.0646273 ( 137) 0.0641233 ( 56) 0.0641109 ( 165) 0.0554311 ( 175)-0.0517689 ( 163) 0.0496775 ( 161)-0.0479883 ( 143)-0.0454398 ( 43) 0.0448900 ( 109)-0.0440842 ( 35) 0.0425965 ( 126)-0.0406372 ( 87)-0.0393367 ( 95)-0.0390621 ( 24) 0.0383847 ( 131) 0.0380078 ( 133) 0.0357505 ( 14) 0.0356852 ( 130) 0.0355739 ( 125) 0.0344667 ( 160) 0.0338272 ( 150) 0.0318731 ( 62)-0.0317277 ( 147)-0.0307343 ( 117) 0.0303061 ( 94)-0.0288250 ( 63)-0.0281273 ( 47) 0.0278015 ( 162)-0.0277262 ( 77)-0.0276968 ( 29)-0.0275566 ( 115)-0.0267021 ( 156) 0.0266829 ( 3)-0.0264997 ( ( 2) EIGENVALUE -227.7576373449 ( 124) 0.7805449 ( 141) 0.2529876 ( 135) 0.1991305 ( 76)-0.1905162 ( 116)-0.1826021 ( 120) 0.1323855 ( 93) 0.1308317 ( 147) 0.1267736 ( 73) 0.1205306 ( 86)-0.1157266 ( 137)-0.1094089 ( 83)-0.0938152 ( 107) 0.0905322 ( 36) 0.0894947 ( 125)-0.0894471 ( 40)-0.0868192 ( 113)-0.0865361 ( 47)-0.0794795 ( 140)-0.0763443 ( 129)-0.0683921 ( 39)-0.0677752 ( 156)-0.0602342 ( 88) 0.0594812 ( 158)-0.0592523 ( 157) 0.0491283 ( 154) 0.0473203 ( 90)-0.0443517 ( 104)-0.0418199 ( 126)-0.0415922 ( 78) 0.0409633 ( 142)-0.0406765 ( 19)-0.0403173 ( 172)-0.0391051 ( 42) 0.0381889 ( 102)-0.0367619 ( 151)-0.0341864 ( 95)-0.0337636 ( 59)-0.0330449 ( 143) 0.0319775 ( 96) 0.0309929 ( 43) 0.0304538 ( 45) 0.0292173 ( 149)-0.0277208 ( 103) 0.0276356 ( 74) 0.0268100 ( 122)-0.0266348 ( 37) 0.0264902 ( 56) 0.0258936 ( 98)-0.0256000 ( 131) 0.0250481 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.391509D+00 2 -0.466769D+00 0.165221D+01 3 0.677548D-01 -0.365429D+00 0.262853D+00 4 -0.220395D+00 -0.168142D+00 -0.267970D+00 0.168292D+01 5 -0.264998D-01 0.818573D-01 -0.177057D-01 -0.511487D-01 0.121811D+00 6 0.950056D-01 0.652008D-02 -0.511386D-02 0.699756D-02 0.261807D-02 6 6 0.188870D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 0.967833D+00 2 0.466755D+00 0.102412D+01 3 -0.677549D-01 0.365428D+00 0.252554D+00 4 0.220398D+00 0.168143D+00 0.267974D+00 0.173670D+01 5 0.264977D-01 -0.818569D-01 0.177060D-01 0.511448D-01 0.149233D+00 6 -0.950068D-01 -0.651864D-02 0.511241D-02 -0.699870D-02 -0.261577D-02 6 6 0.186956D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 -0.171368D+00 2 0.741762D+00 0.179552D+00 3 -0.204200D+00 -0.154947D+00 0.224256D-01 4 -0.304279D+00 0.107477D+00 0.304699D+00 -0.320933D-01 5 -0.221056D-01 -0.113635D+00 -0.112897D-01 -0.120392D+00 -0.163360D-02 6 0.275037D-01 -0.109908D-01 0.609772D-01 -0.120976D-01 0.468731D-03 6 6 0.311686D-02 Density Matrix for State 1 1 2 3 4 5 1 0.391509D+00 2 -0.466769D+00 0.165221D+01 3 0.677548D-01 -0.365429D+00 0.262853D+00 4 -0.220395D+00 -0.168142D+00 -0.267970D+00 0.168292D+01 5 -0.264998D-01 0.818573D-01 -0.177057D-01 -0.511487D-01 0.121811D+00 6 0.950056D-01 0.652008D-02 -0.511386D-02 0.699756D-02 0.261807D-02 6 6 0.188870D+01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.679671D+00 2 -0.683968D-05 0.133816D+01 3 -0.558671D-07 -0.543854D-06 0.257703D+00 4 0.104076D-05 0.664675D-06 0.176747D-05 0.170981D+01 5 -0.107399D-05 0.221777D-06 0.156381D-06 -0.191384D-05 0.135522D+00 6 -0.617715D-06 0.719884D-06 -0.728505D-06 -0.573355D-06 0.115140D-05 6 6 0.187913D+01 MCSCF converged. Leave Link 510 at Wed Apr 1 13:18:03 2009, MaxMem= 157286400 cpu: 1.3 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 36 NBasis= 36 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 36 NOA= 21 NOB= 21 NVA= 15 NVB= 15 Leave Link 801 at Wed Apr 1 13:18:04 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Not using compressed storage, NAtomX= 12. Will process 12 centers per pass. Leave Link 1101 at Wed Apr 1 13:18:05 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1003.exe) Gradient Difference/Derivative Coupling Calculation CP-MCSCF equations will not be solved NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 6 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 12. State 2 State 1 Energy difference= -0.0203869 Derivative Coupling 0.0008146881 -0.0006468233 -0.0046863267 0.0759353423 -0.0244323283 -0.0019605529 0.0408830133 -0.0034893124 -0.0003330326 -0.0070844331 0.0412178205 0.0299636542 -0.0375986561 -0.0479201493 0.0088183247 -0.0265092578 0.0442158787 -0.0063120273 -0.0389575535 -0.0158266490 -0.0235592872 -0.0019256873 0.0006327278 -0.0008710267 -0.0017839288 0.0015523455 0.0039592472 -0.0001128434 0.0001018293 -0.0005290934 -0.0031715155 0.0048711708 -0.0011711454 -0.0004891681 -0.0002765103 -0.0033187339 Unscaled Gradient Difference -0.0064998539 0.0124975714 0.0074255301 0.0069041008 0.0638360978 0.0500960710 0.1002653409 0.0338724010 -0.0197528941 -0.0520003490 0.0360094337 -0.0753333449 -0.0083190052 -0.0289831265 -0.0001418677 -0.0178908025 0.0490731962 -0.0003168327 -0.0265052821 -0.1655460236 0.0326092107 0.0008383475 0.0033590182 0.0007449387 0.0011038388 -0.0004787854 0.0015882291 -0.0012698516 -0.0007023742 0.0001038416 0.0049082385 -0.0064043454 0.0130121344 -0.0015347223 0.0034669369 -0.0100350162 Gradient of iOther State 0.0002915445 -0.0160558790 -0.0069388287 0.0431839137 -0.0558399028 -0.0447422033 -0.0141564135 -0.0485604521 0.0155186025 0.0813186653 -0.0070586109 0.1120796522 -0.0479135109 -0.0119784730 -0.0043905573 -0.0596641056 0.0227530530 -0.0004697980 0.0125130167 0.1238517475 -0.0562648868 -0.0060208754 -0.0031870174 -0.0077214012 -0.0036004662 -0.0093455950 -0.0032224676 0.0015119775 0.0013570604 0.0014032376 -0.0072181861 0.0083245773 -0.0107482162 -0.0002455598 -0.0042605081 0.0054968668 Gradient of iVec State. -0.0062083094 -0.0035583076 0.0004867014 0.0500880145 0.0079961950 0.0053538678 0.0861089275 -0.0146880511 -0.0042342916 0.0293183163 0.0289508228 0.0367463073 -0.0562325161 -0.0409615995 -0.0045324250 -0.0775549081 0.0718262492 -0.0007866307 -0.0139922654 -0.0416942760 -0.0236556761 -0.0051825279 0.0001720008 -0.0069764626 -0.0024966274 -0.0098243804 -0.0016342386 0.0002421259 0.0006546862 0.0015070793 -0.0023099476 0.0019202319 0.0022639182 -0.0017802821 -0.0007935712 -0.0045381494 The angle between DerCp and UGrDif has cos= 0.277 and it is: 1.290 rad or : 73.91 degrees. The length**2 of DerCp is:0.0196 and GrDif is:0.0613 But the length of DerCp is:0.1400 and GrDif is:0.2476 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.1400) and UGrDif(L=0.2476) is 73.91 degs Angle of Force (L=0.1792) and UGrDif(L=0.2476) is 64.35 degs Angle of Force (L=0.1792) and DerCp (L=0.1400) is 35.91 degs (PComSp) The two vectors have the max val in the same place 20 20 Thus as max values are used: 20 12 iMax1 > IMax2 Angle of UGrDif(L=0.2476) and DerCp (L=0.1400) is 73.91 degs Angle of UGrDif(L=0.2476) and Force (L=0.0976) is 90.00 degs Angle of Dercpl(L=0.1400) and Force (L=0.0976) is 90.00 degs Projected Gradient of iVec State. -0.0059258833 -0.0049808747 0.0037559777 -0.0236652694 0.0209374291 -0.0009531019 0.0306317287 -0.0168831202 -0.0006895818 0.0445870618 -0.0163518278 0.0203926512 -0.0189138975 0.0096036649 -0.0129432267 -0.0492790109 0.0215225398 0.0053020305 0.0275963431 0.0004807922 -0.0064492188 -0.0034776982 -0.0009817696 -0.0062650691 -0.0009707396 -0.0112308671 -0.0056803211 0.0005574528 0.0006720123 0.0019961516 -0.0000783153 -0.0016926196 0.0012587779 -0.0010617722 -0.0010953592 0.0002749304 Projected Ivec Gradient: RMS= 0.01627 MAX= 0.04928 SCoeff= 0.1646445292874586 Scaled Projected Gradient of iVec State. -0.0069960487 -0.0029232180 0.0049785506 -0.0225285469 0.0314476934 0.0072949422 0.0471398685 -0.0113062147 -0.0039417877 0.0360254888 -0.0104230715 0.0079894281 -0.0202835762 0.0048317517 -0.0129665844 -0.0522246337 0.0296021731 0.0052498657 0.0232323934 -0.0267754550 -0.0010802906 -0.0033396688 -0.0004287256 -0.0061424190 -0.0007889986 -0.0113096965 -0.0054188279 0.0003483787 0.0005563702 0.0020132486 0.0007297993 -0.0027470600 0.0034011547 -0.0013144558 -0.0005245470 -0.0013772801 Leave Link 1003 at Wed Apr 1 13:18:08 2009, MaxMem= 157286400 cpu: 1.7 (Enter /apps/gaussian/g03_e01/g03/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.006996049 0.002923218 -0.004978551 2 6 0.022528547 -0.031447693 -0.007294942 3 6 -0.047139869 0.011306215 0.003941788 4 6 -0.036025489 0.010423072 -0.007989428 5 6 0.020283576 -0.004831752 0.012966584 6 6 0.052224634 -0.029602173 -0.005249866 7 6 -0.023232393 0.026775455 0.001080291 8 1 0.003339669 0.000428726 0.006142419 9 1 0.000788999 0.011309697 0.005418828 10 1 -0.000348379 -0.000556370 -0.002013249 11 1 -0.000729799 0.002747060 -0.003401155 12 1 0.001314456 0.000524547 0.001377280 ------------------------------------------------------------------- Cartesian Forces: Max 0.052224634 RMS 0.017634263 Leave Link 716 at Wed Apr 1 13:18:09 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.062427564 RMS 0.012674364 Search for a local minimum. Step number 28 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 26 27 28 Eigenvalues --- 0.01312 0.01755 0.02170 0.02261 0.02346 Eigenvalues --- 0.02539 0.03766 0.05050 0.06444 0.12940 Eigenvalues --- 0.15014 0.15457 0.15839 0.16225 0.16541 Eigenvalues --- 0.19170 0.22159 0.34375 0.34448 0.34980 Eigenvalues --- 0.36542 0.36559 0.36620 0.38342 0.40912 Eigenvalues --- 0.50280 0.62029 0.92427 1.87775 13.26778 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 Angle between quadratic step and forces= 81.71 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.875 Iteration 1 RMS(Cart)= 0.03295893 RMS(Int)= 0.00189715 Iteration 2 RMS(Cart)= 0.00205732 RMS(Int)= 0.00100377 Iteration 3 RMS(Cart)= 0.00000297 RMS(Int)= 0.00100377 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00100377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04270 0.00600 0.00000 -0.00249 -0.00249 2.04021 R2 2.88194 -0.04413 0.00000 -0.00384 -0.00388 2.87806 R3 2.86995 -0.01634 0.00000 0.00730 0.00730 2.87725 R4 2.86037 -0.06243 0.00000 0.01294 0.01279 2.87316 R5 2.81912 0.00137 0.00000 0.02439 0.02442 2.84354 R6 2.05124 -0.00072 0.00000 -0.00012 -0.00012 2.05112 R7 2.81502 -0.01132 0.00000 0.01962 0.01990 2.83492 R8 2.04899 0.00215 0.00000 -0.00083 -0.00083 2.04815 R9 2.59307 0.00214 0.00000 0.02550 0.02537 2.61844 R10 2.04008 0.00321 0.00000 -0.00099 -0.00099 2.03908 R11 2.04130 0.00035 0.00000 0.00153 0.00153 2.04282 R12 2.04912 0.00029 0.00000 0.00126 0.00126 2.05038 A1 2.06216 -0.00305 0.00000 0.00320 -0.00042 2.06174 A2 1.99460 0.00889 0.00000 0.02946 0.02534 2.01994 A3 2.22026 -0.00676 0.00000 -0.04877 -0.05206 2.16820 A4 2.03134 -0.00781 0.00000 -0.01721 -0.01770 2.01364 A5 2.09210 0.00389 0.00000 -0.00064 -0.00038 2.09172 A6 2.10154 0.00366 0.00000 0.00955 0.00961 2.11115 A7 1.43056 -0.01802 0.00000 -0.00599 -0.00742 1.42313 A8 1.97099 -0.00086 0.00000 0.02627 0.02631 1.99730 A9 2.03380 0.00447 0.00000 0.01089 0.01102 2.04482 A10 2.00948 0.00868 0.00000 -0.00155 -0.00220 2.00729 A11 2.14145 -0.01189 0.00000 -0.00181 -0.00199 2.13945 A12 2.12032 0.00297 0.00000 -0.00225 -0.00211 2.11821 A13 1.94496 -0.00685 0.00000 0.01104 0.01049 1.95545 A14 2.12911 0.00309 0.00000 -0.00058 -0.00042 2.12869 A15 2.19195 0.00297 0.00000 -0.00472 -0.00474 2.18722 A16 2.06915 0.00992 0.00000 -0.01131 -0.01169 2.05747 A17 2.06944 -0.00616 0.00000 0.00490 0.00488 2.07432 A18 2.10505 -0.00563 0.00000 0.00117 0.00141 2.10645 D1 -2.11354 -0.00107 0.00000 -0.07470 -0.07348 -2.18702 D2 -0.09819 -0.00348 0.00000 -0.06408 -0.06319 -0.16138 D3 1.15457 0.00769 0.00000 0.08737 0.08669 1.24127 D4 -3.11326 0.00527 0.00000 0.09799 0.09698 -3.01629 D5 2.75038 -0.00681 0.00000 0.05514 0.05572 2.80609 D6 -0.22784 -0.00558 0.00000 0.09342 0.09408 -0.13376 D7 -0.51358 -0.01597 0.00000 -0.10297 -0.10242 -0.61600 D8 2.79139 -0.01474 0.00000 -0.06468 -0.06406 2.72733 D9 0.09788 0.00383 0.00000 0.01455 0.01458 0.11246 D10 3.05175 -0.00024 0.00000 0.04512 0.04582 3.09756 D11 -2.68550 0.00392 0.00000 0.03717 0.03664 -2.64886 D12 0.26837 -0.00015 0.00000 0.06774 0.06788 0.33625 D13 0.86874 0.00674 0.00000 -0.03108 -0.03181 0.83692 D14 -2.56922 -0.00108 0.00000 -0.05002 -0.05059 -2.61981 D15 -2.63313 0.00668 0.00000 -0.05610 -0.05640 -2.68953 D16 0.21210 -0.00114 0.00000 -0.07503 -0.07518 0.13692 D17 -1.25439 -0.01864 0.00000 -0.03399 -0.03444 -1.28884 D18 2.18981 -0.01064 0.00000 -0.01525 -0.01586 2.17395 D19 3.07975 -0.00923 0.00000 -0.06101 -0.06091 3.01883 D20 0.24077 -0.00122 0.00000 -0.04226 -0.04233 0.19844 D21 -0.24499 -0.00161 0.00000 0.03676 0.03782 -0.20717 D22 3.09250 0.00267 0.00000 0.00423 0.00468 3.09718 D23 2.73540 -0.00436 0.00000 -0.00097 -0.00002 2.73538 D24 -0.21030 -0.00007 0.00000 -0.03351 -0.03315 -0.24345 Item Value Threshold Converged? Maximum Force 0.062428 0.000450 NO RMS Force 0.012674 0.000300 NO Maximum Displacement 0.128314 0.001800 NO RMS Displacement 0.033535 0.001200 NO Predicted change in Energy=-2.225716D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 1 13:18:11 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 0.251052 2.103254 -0.823557 2 6 0 0.140393 1.188669 -0.260623 3 6 0 -0.017200 -1.397377 0.100838 4 6 0 1.292252 0.753337 0.635615 5 6 0 -1.276959 0.641630 -0.160116 6 6 0 -1.364854 -0.698183 0.182113 7 6 0 1.158758 -0.500621 -0.176971 8 1 0 2.201160 1.330138 0.509575 9 1 0 -2.137336 1.188631 -0.513470 10 1 0 -2.284652 -1.244593 0.337035 11 1 0 2.009566 -0.904706 -0.715575 12 1 0 0.027819 -2.460180 -0.114863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.079632 0.000000 3 C 3.630549 2.615937 0.000000 4 C 2.244005 1.523003 2.574145 0.000000 5 C 2.216149 1.522577 2.410942 2.691935 0.000000 6 C 3.386824 2.453975 1.520411 3.061501 1.385621 7 C 2.832344 1.974276 1.504735 1.500175 2.690305 8 H 2.485532 2.204536 3.539424 1.083835 3.608301 9 H 2.576255 2.291720 3.399970 3.643070 1.079036 10 H 4.357161 3.486948 2.284835 4.107934 2.195551 11 H 3.485951 2.843063 2.239873 2.255961 3.674362 12 H 4.623528 3.653494 1.085404 3.533935 3.365370 6 7 8 9 10 6 C 0.000000 7 C 2.556676 0.000000 8 H 4.115552 2.215767 0.000000 9 H 2.154213 3.719011 4.459730 0.000000 10 H 1.081015 3.560165 5.175087 2.581791 0.000000 11 H 3.497886 1.085013 2.555823 4.649700 4.434391 12 H 2.265472 2.263350 4.413597 4.261527 2.651299 11 12 11 H 0.000000 12 H 2.589917 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): 6.2354556 4.5954770 2.8891274 Leave Link 202 at Wed Apr 1 13:18:12 2009, MaxMem= 157286400 cpu: 0.0 (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 197.7687901856 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 13:18:13 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.047D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Wed Apr 1 13:18:14 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 1 13:18:16 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= -228.052698665017 Leave Link 401 at Wed Apr 1 13:18:17 2009, MaxMem= 157286400 cpu: 0.2 (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 13:18:20 2009, MaxMem= 157286400 cpu: 1.5 (Enter /apps/gaussian/g03_e01/g03/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. 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-06 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. State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000425 CU -0.000321 UV -0.000971 TOTAL -227.757049 ITN= 1 MaxIt= 64 E= -227.7553326742 DE=-2.28D+02 Acc= 1.00D-06 Lan= 0 ITN= 2 MaxIt= 64 E= -227.7573376779 DE=-2.01D-03 Acc= 1.00D-06 Lan= 0 ITN= 3 MaxIt= 64 E= -227.7576399494 DE=-3.02D-04 Acc= 1.00D-06 Lan= 0 ITN= 4 MaxIt= 64 E= -227.7576494978 DE=-9.55D-06 Acc= 1.00D-06 Lan= 0 ITN= 5 MaxIt= 64 E= -227.7576218037 DE= 2.77D-05 Acc= 1.00D-06 Lan= 0 ITN= 6 MaxIt= 64 E= -227.7575975371 DE= 2.43D-05 Acc= 1.00D-06 Lan= 0 ITN= 7 MaxIt= 64 E= -227.7575814178 DE= 1.61D-05 Acc= 1.00D-06 Lan= 0 ITN= 8 MaxIt= 64 E= -227.7575716091 DE= 9.81D-06 Acc= 1.00D-06 Lan= 0 ITN= 9 MaxIt= 64 E= -227.7575658587 DE= 5.75D-06 Acc= 1.00D-06 Lan= 0 ITN= 10 MaxIt= 64 E= -227.7575625465 DE= 3.31D-06 Acc= 1.00D-06 Lan= 0 ITN= 11 MaxIt= 64 E= -227.7575606548 DE= 1.89D-06 Acc= 1.00D-06 Lan= 0 ITN= 12 MaxIt= 64 E= -227.7575595784 DE= 1.08D-06 Acc= 1.00D-06 Lan= 0 ITN= 13 MaxIt= 64 E= -227.7575589665 DE= 6.12D-07 Acc= 1.00D-06 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.7778513002 ( 135) 0.7271327 ( 124)-0.3174751 ( 40)-0.2330576 ( 149)-0.1901683 ( 158)-0.1848925 ( 76) 0.1722896 ( 93) 0.1619310 ( 107) 0.1614851 ( 75) 0.1302008 ( 113)-0.1178707 ( 140)-0.1085642 ( 74)-0.1001082 ( 120)-0.0854874 ( 98)-0.0828944 ( 137) 0.0734827 ( 102) 0.0699111 ( 136)-0.0677604 ( 69) 0.0624794 ( 56) 0.0603376 ( 165) 0.0595115 ( 141)-0.0561673 ( 163) 0.0508995 ( 175)-0.0500478 ( 143)-0.0496063 ( 161)-0.0490476 ( 147)-0.0471788 ( 125) 0.0462672 ( 109)-0.0451247 ( 35) 0.0425348 ( 43) 0.0420632 ( 87)-0.0411063 ( 24) 0.0409437 ( 47) 0.0374450 ( 131) 0.0370907 ( 130) 0.0370894 ( 126)-0.0368390 ( 86) 0.0366718 ( 156) 0.0357265 ( 14) 0.0353672 ( 133) 0.0348922 ( 95)-0.0348223 ( 39) 0.0336739 ( 150) 0.0335408 ( 83) 0.0334244 ( 62)-0.0328051 ( 160) 0.0320851 ( 90) 0.0318352 ( 162)-0.0309281 ( 77)-0.0308355 ( 115)-0.0307706 ( ( 2) EIGENVALUE -227.7575586182 ( 124) 0.7459487 ( 135) 0.2795060 ( 141) 0.2459766 ( 116)-0.1848347 ( 76)-0.1734723 ( 93) 0.1535148 ( 147) 0.1275043 ( 120) 0.1190298 ( 40)-0.1179659 ( 73) 0.1147884 ( 107) 0.1138240 ( 86)-0.1111001 ( 113)-0.1029748 ( 137)-0.0990139 ( 36) 0.0910356 ( 83)-0.0907523 ( 140)-0.0894842 ( 125)-0.0886190 ( 158)-0.0830486 ( 47)-0.0781503 ( 129)-0.0696775 ( 39)-0.0655524 ( 156)-0.0607619 ( 88) 0.0590800 ( 149)-0.0561619 ( 157) 0.0491739 ( 126)-0.0472619 ( 154) 0.0457782 ( 78) 0.0426229 ( 142)-0.0422919 ( 90)-0.0421121 ( 104)-0.0407307 ( 19)-0.0396873 ( 42) 0.0386095 ( 95)-0.0383189 ( 151)-0.0377514 ( 43) 0.0362617 ( 172)-0.0361575 ( 98)-0.0352433 ( 59)-0.0350957 ( 56) 0.0349516 ( 69) 0.0315385 ( 131) 0.0313939 ( 96) 0.0308354 ( 102)-0.0293170 ( 45) 0.0290655 ( 175)-0.0289719 ( 143) 0.0280029 ( 122)-0.0271772 ( 103) 0.0267862 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.447366D+00 2 -0.617894D+00 0.159734D+01 3 0.113748D+00 -0.315316D+00 0.261359D+00 4 -0.152568D+00 -0.191477D+00 -0.332076D+00 0.168141D+01 5 -0.243320D-01 0.110919D+00 -0.151151D-01 -0.232578D-01 0.129935D+00 6 0.856994D-01 0.984867D-02 -0.173138D-01 0.976714D-02 0.420113D-02 6 6 0.188258D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 0.927432D+00 2 0.617887D+00 0.107102D+01 3 -0.113748D+00 0.315314D+00 0.259612D+00 4 0.152571D+00 0.191479D+00 0.332079D+00 0.172040D+01 5 0.243307D-01 -0.110918D+00 0.151156D-01 0.232560D-01 0.155302D+00 6 -0.857003D-01 -0.984935D-02 0.173135D-01 -0.976771D-02 -0.419989D-02 6 6 0.186623D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 -0.227791D+00 2 0.604757D+00 0.243940D+00 3 -0.178880D+00 -0.241936D+00 0.266355D-01 4 -0.346167D+00 0.701325D-01 0.225788D+00 -0.427337D-01 5 -0.307295D-01 -0.934052D-01 -0.159780D-01 -0.131274D+00 -0.466844D-02 6 0.534653D-01 -0.734004D-02 0.552183D-01 -0.787494D-02 0.360895D-02 6 6 0.461779D-02 Density Matrix for State 1 1 2 3 4 5 1 0.447366D+00 2 -0.617894D+00 0.159734D+01 3 0.113748D+00 -0.315316D+00 0.261359D+00 4 -0.152568D+00 -0.191477D+00 -0.332076D+00 0.168141D+01 5 -0.243320D-01 0.110919D+00 -0.151151D-01 -0.232578D-01 0.129935D+00 6 0.856994D-01 0.984867D-02 -0.173138D-01 0.976714D-02 0.420113D-02 6 6 0.188258D+01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.687399D+00 2 -0.361776D-05 0.133418D+01 3 0.558438D-07 -0.106554D-05 0.260486D+00 4 0.166254D-05 0.664406D-06 0.128777D-05 0.170091D+01 5 -0.648574D-06 0.398968D-06 0.259439D-06 -0.902599D-06 0.142618D+00 6 -0.475338D-06 -0.343189D-06 -0.129622D-06 -0.283127D-06 0.620008D-06 6 6 0.187441D+01 MCSCF converged. Leave Link 510 at Wed Apr 1 13:18:23 2009, MaxMem= 157286400 cpu: 1.4 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 36 NBasis= 36 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 36 NOA= 21 NOB= 21 NVA= 15 NVB= 15 Leave Link 801 at Wed Apr 1 13:18:24 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Not using compressed storage, NAtomX= 12. Will process 12 centers per pass. Leave Link 1101 at Wed Apr 1 13:18:25 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l1003.exe) Gradient Difference/Derivative Coupling Calculation CP-MCSCF equations will not be solved NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 6 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 12. State 2 State 1 Energy difference= -0.0202927 Derivative Coupling 0.0017379364 -0.0023649117 -0.0055599508 0.0719736805 -0.0329877952 -0.0065451340 0.0262356741 -0.0079415712 0.0017719951 -0.0025893486 0.0347357052 0.0362812230 -0.0341110562 -0.0420653968 0.0094584076 -0.0227177828 0.0367264925 -0.0057220033 -0.0332466281 0.0072137566 -0.0275014596 -0.0018905350 0.0001131309 -0.0006887559 -0.0016180720 0.0016704270 0.0038193041 0.0000587622 0.0002089000 -0.0003786146 -0.0035494595 0.0053251794 -0.0029701971 -0.0002831710 -0.0006339167 -0.0019648146 Unscaled Gradient Difference -0.0063611275 0.0114246107 0.0044649346 0.0378630354 0.0563033639 0.0483659466 0.1162536590 0.0298367548 -0.0193123282 -0.0513284487 0.0509812768 -0.0624480521 -0.0237121553 -0.0507537223 0.0033624594 -0.0306258957 0.0675284430 -0.0033037805 -0.0423238758 -0.1687079665 0.0241898075 0.0002891452 0.0032790893 0.0003577649 0.0004075399 0.0004706212 0.0035108105 -0.0012269741 -0.0004768546 0.0002547443 0.0024139245 -0.0031859466 0.0111266031 -0.0016488270 0.0033003304 -0.0105689101 Gradient of iOther State 0.0020437827 -0.0148243059 -0.0019033447 0.0295181414 -0.0504441026 -0.0565015713 -0.0260983572 -0.0594534477 0.0164848447 0.0740052572 -0.0075242772 0.1080654529 -0.0410010917 0.0137445946 -0.0021342519 -0.0545624553 0.0019348602 0.0045323951 0.0282726867 0.1260053110 -0.0567601643 -0.0052753931 -0.0033169881 -0.0056668033 -0.0021075538 -0.0091948365 -0.0037210313 0.0012604477 0.0008876263 0.0020866613 -0.0051878597 0.0061577754 -0.0096972238 -0.0008676049 -0.0039722094 0.0052150365 Gradient of iVec State. -0.0043173447 -0.0033996952 0.0025615899 0.0673811768 0.0058592612 -0.0081356247 0.0901553018 -0.0296166929 -0.0028274835 0.0226768085 0.0434569996 0.0456174008 -0.0647132470 -0.0370091278 0.0012282075 -0.0851883510 0.0694633031 0.0012286146 -0.0140511891 -0.0427026555 -0.0325703568 -0.0049862479 -0.0000378988 -0.0053090384 -0.0017000139 -0.0087242153 -0.0002102208 0.0000334736 0.0004107716 0.0023414057 -0.0027739352 0.0029718288 0.0014293793 -0.0025164318 -0.0006718790 -0.0053538736 The angle between DerCp and UGrDif has cos= 0.250 and it is: 1.318 rad or : 75.50 degrees. The length**2 of DerCp is:0.0165 and GrDif is:0.0708 But the length of DerCp is:0.1286 and GrDif is:0.2661 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.1286) and UGrDif(L=0.2661) is 75.50 degs Angle of Force (L=0.1977) and UGrDif(L=0.2661) is 57.70 degs Angle of Force (L=0.1977) and DerCp (L=0.1286) is 39.09 degs Angle of UGrDif(L=0.2661) and DerCp (L=0.1286) is 75.50 degs Angle of UGrDif(L=0.2661) and Force (L=0.1035) is 90.00 degs Angle of Dercpl(L=0.1286) and Force (L=0.1035) is 90.00 degs Projected Gradient of iVec State. -0.0044341572 -0.0039866892 0.0072152310 -0.0186340777 0.0254375741 -0.0142723183 0.0311979938 -0.0292901897 0.0005092212 0.0392335464 -0.0068677818 0.0242254737 -0.0223934603 0.0209751243 -0.0096408044 -0.0530070024 0.0125832721 0.0081460503 0.0323725321 -0.0048469639 -0.0101188781 -0.0030727435 -0.0010405386 -0.0046799240 -0.0001054088 -0.0106105685 -0.0051792148 0.0003021550 0.0003192026 0.0026715871 0.0003145372 -0.0017791072 0.0015602577 -0.0017739146 -0.0008933342 -0.0004366814 Projected Ivec Gradient: RMS= 0.01726 MAX= 0.05301 SCoeff= 0.1524932799020989 Scaled Projected Gradient of iVec State. -0.0054041864 -0.0022445129 0.0078961035 -0.0128602193 0.0340234588 -0.0068968364 0.0489258956 -0.0247402851 -0.0024357791 0.0314063029 0.0009065203 0.0147025654 -0.0260094047 0.0132355228 -0.0091280520 -0.0576772457 0.0228809058 0.0076422460 0.0259184254 -0.0305737951 -0.0064300950 -0.0030286508 -0.0005404996 -0.0046253673 -0.0000432617 -0.0105388019 -0.0046438398 0.0001150497 0.0002464854 0.0027104339 0.0006826444 -0.0022649426 0.0032569899 -0.0020253496 -0.0003900560 -0.0020483692 Leave Link 1003 at Wed Apr 1 13:18:28 2009, MaxMem= 157286400 cpu: 1.7 (Enter /apps/gaussian/g03_e01/g03/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.005404186 0.002244513 -0.007896103 2 6 0.012860219 -0.034023459 0.006896836 3 6 -0.048925896 0.024740285 0.002435779 4 6 -0.031406303 -0.000906520 -0.014702565 5 6 0.026009405 -0.013235523 0.009128052 6 6 0.057677246 -0.022880906 -0.007642246 7 6 -0.025918425 0.030573795 0.006430095 8 1 0.003028651 0.000540500 0.004625367 9 1 0.000043262 0.010538802 0.004643840 10 1 -0.000115050 -0.000246485 -0.002710434 11 1 -0.000682644 0.002264943 -0.003256990 12 1 0.002025350 0.000390056 0.002048369 ------------------------------------------------------------------- Cartesian Forces: Max 0.057677246 RMS 0.018536202 Leave Link 716 at Wed Apr 1 13:18:29 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.068946669 RMS 0.013457267 Search for a local minimum. Step number 29 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 27 28 29 Eigenvalues --- 0.01555 0.01756 0.02168 0.02265 0.02357 Eigenvalues --- 0.02565 0.03771 0.04957 0.06336 0.12519 Eigenvalues --- 0.14868 0.15382 0.15792 0.15935 0.16426 Eigenvalues --- 0.19331 0.22063 0.34369 0.34448 0.34983 Eigenvalues --- 0.36541 0.36562 0.36618 0.38265 0.41377 Eigenvalues --- 0.50056 0.62182 0.91554 1.58499 12.87323 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 Angle between quadratic step and forces= 80.82 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02236738 RMS(Int)= 0.00068900 Iteration 2 RMS(Cart)= 0.00077876 RMS(Int)= 0.00027111 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00027111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04021 0.00664 0.00000 0.00195 0.00195 2.04216 R2 2.87806 -0.04176 0.00000 -0.00476 -0.00495 2.87311 R3 2.87725 -0.02298 0.00000 0.01165 0.01153 2.88878 R4 2.87316 -0.06895 0.00000 -0.01057 -0.01043 2.86273 R5 2.84354 -0.00633 0.00000 0.03165 0.03174 2.87527 R6 2.05112 -0.00076 0.00000 -0.00024 -0.00024 2.05088 R7 2.83492 -0.02300 0.00000 0.01517 0.01522 2.85014 R8 2.04815 0.00251 0.00000 0.00192 0.00192 2.05007 R9 2.61844 -0.01033 0.00000 0.01630 0.01634 2.63478 R10 2.03908 0.00374 0.00000 0.00012 0.00012 2.03920 R11 2.04282 -0.00018 0.00000 0.00018 0.00018 2.04300 R12 2.05038 0.00032 0.00000 0.00151 0.00151 2.05189 A1 2.06174 -0.00240 0.00000 -0.00101 -0.00113 2.06061 A2 2.01994 0.00575 0.00000 0.02269 0.02239 2.04233 A3 2.16820 -0.00493 0.00000 -0.03403 -0.03485 2.13335 A4 2.01364 -0.00450 0.00000 -0.00727 -0.00739 2.00625 A5 2.09172 0.00226 0.00000 0.00180 0.00188 2.09360 A6 2.11115 0.00193 0.00000 0.00736 0.00741 2.11856 A7 1.42313 -0.02057 0.00000 -0.01246 -0.01333 1.40980 A8 1.99730 0.00089 0.00000 0.02327 0.02354 2.02084 A9 2.04482 0.00419 0.00000 0.00169 0.00201 2.04684 A10 2.00729 0.00652 0.00000 -0.00105 -0.00197 2.00532 A11 2.13945 -0.00944 0.00000 -0.00639 -0.00671 2.13274 A12 2.11821 0.00262 0.00000 -0.00285 -0.00307 2.11514 A13 1.95545 -0.00723 0.00000 0.00480 0.00461 1.96006 A14 2.12869 0.00350 0.00000 0.00341 0.00345 2.13214 A15 2.18722 0.00294 0.00000 -0.00525 -0.00527 2.18195 A16 2.05747 0.00849 0.00000 -0.01143 -0.01176 2.04570 A17 2.07432 -0.00522 0.00000 0.00147 0.00135 2.07567 A18 2.10645 -0.00522 0.00000 -0.00014 -0.00024 2.10621 D1 -2.18702 0.00136 0.00000 0.01125 0.01160 -2.17542 D2 -0.16138 -0.00290 0.00000 0.00903 0.00919 -0.15219 D3 1.24127 0.00709 0.00000 0.05924 0.05898 1.30024 D4 -3.01629 0.00283 0.00000 0.05702 0.05657 -2.95972 D5 2.80609 -0.00761 0.00000 -0.02364 -0.02335 2.78274 D6 -0.13376 -0.00639 0.00000 0.03282 0.03299 -0.10077 D7 -0.61600 -0.01438 0.00000 -0.07384 -0.07362 -0.68962 D8 2.72733 -0.01315 0.00000 -0.01739 -0.01728 2.71005 D9 0.11246 0.00433 0.00000 -0.00069 -0.00077 0.11169 D10 3.09756 -0.00067 0.00000 0.01823 0.01839 3.11595 D11 -2.64886 0.00480 0.00000 -0.00738 -0.00754 -2.65640 D12 0.33625 -0.00019 0.00000 0.01154 0.01163 0.34787 D13 0.83692 0.00839 0.00000 -0.01195 -0.01218 0.82475 D14 -2.61981 0.00080 0.00000 -0.04630 -0.04636 -2.66617 D15 -2.68953 0.00796 0.00000 -0.00654 -0.00667 -2.69620 D16 0.13692 0.00037 0.00000 -0.04089 -0.04086 0.09606 D17 -1.28884 -0.01604 0.00000 -0.02296 -0.02284 -1.31168 D18 2.17395 -0.00837 0.00000 0.01180 0.01173 2.18568 D19 3.01883 -0.00711 0.00000 -0.04309 -0.04288 2.97595 D20 0.19844 0.00056 0.00000 -0.00833 -0.00831 0.19013 D21 -0.20717 -0.00226 0.00000 0.03310 0.03337 -0.17380 D22 3.09718 0.00292 0.00000 0.01245 0.01259 3.10977 D23 2.73538 -0.00501 0.00000 -0.02306 -0.02282 2.71257 D24 -0.24345 0.00017 0.00000 -0.04370 -0.04360 -0.28705 Item Value Threshold Converged? Maximum Force 0.068947 0.000450 NO RMS Force 0.013457 0.000300 NO Maximum Displacement 0.078090 0.001800 NO RMS Displacement 0.022697 0.001200 NO Predicted change in Energy=-1.341484D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 1 13:18:30 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 0.268942 2.094978 -0.860312 2 6 0 0.145602 1.184804 -0.290921 3 6 0 -0.023624 -1.406164 0.087655 4 6 0 1.274279 0.762507 0.636073 5 6 0 -1.277584 0.647559 -0.140057 6 6 0 -1.362730 -0.704962 0.187683 7 6 0 1.160036 -0.492244 -0.192969 8 1 0 2.193261 1.332693 0.550899 9 1 0 -2.138301 1.191022 -0.498205 10 1 0 -2.283427 -1.244599 0.360629 11 1 0 2.026597 -0.897829 -0.706352 12 1 0 0.016949 -2.467766 -0.134122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.080664 0.000000 3 C 3.638988 2.623943 0.000000 4 C 2.241730 1.520383 2.586203 0.000000 5 C 2.237304 1.528676 2.417033 2.669756 0.000000 6 C 3.405923 2.464821 1.514890 3.050956 1.394266 7 C 2.816579 1.962438 1.521530 1.508231 2.691458 8 H 2.505115 2.218882 3.553944 1.084849 3.604663 9 H 2.596743 2.293299 3.400069 3.621590 1.079100 10 H 4.376992 3.496670 2.281957 4.094095 2.200606 11 H 3.474183 2.836914 2.256603 2.263803 3.691412 12 H 4.627038 3.658197 1.085278 3.550878 3.373589 6 7 8 9 10 6 C 0.000000 7 C 2.560174 0.000000 8 H 4.114491 2.225149 0.000000 9 H 2.160257 3.715587 4.459050 0.000000 10 H 1.081111 3.567905 5.169079 2.586679 0.000000 11 H 3.510560 1.085812 2.565869 4.664011 4.453650 12 H 2.261537 2.283155 4.432728 4.261970 2.651914 11 12 11 H 0.000000 12 H 2.613586 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): 6.1990719 4.5856260 2.8918325 Leave Link 202 at Wed Apr 1 13:18:32 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 197.4209065046 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 13:18:33 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 2.077D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Wed Apr 1 13:18:34 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 1 13:18:35 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= -228.045938945840 Leave Link 401 at Wed Apr 1 13:18:37 2009, MaxMem= 157286400 cpu: 0.2 (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 13:18:39 2009, MaxMem= 157286400 cpu: 1.5 (Enter /apps/gaussian/g03_e01/g03/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. 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-06 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. State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000194 CU -0.000117 UV -0.000399 TOTAL -227.756987 ITN= 1 MaxIt= 64 E= -227.7562767542 DE=-2.28D+02 Acc= 1.00D-06 Lan= 0 ITN= 2 MaxIt= 64 E= -227.7572028579 DE=-9.26D-04 Acc= 1.00D-06 Lan= 0 ITN= 3 MaxIt= 64 E= -227.7573704736 DE=-1.68D-04 Acc= 1.00D-06 Lan= 0 ITN= 4 MaxIt= 64 E= -227.7573917115 DE=-2.12D-05 Acc= 1.00D-06 Lan= 0 ITN= 5 MaxIt= 64 E= -227.7573880163 DE= 3.70D-06 Acc= 1.00D-06 Lan= 0 ITN= 6 MaxIt= 64 E= -227.7573813922 DE= 6.62D-06 Acc= 1.00D-06 Lan= 0 ITN= 7 MaxIt= 64 E= -227.7573760696 DE= 5.32D-06 Acc= 1.00D-06 Lan= 0 ITN= 8 MaxIt= 64 E= -227.7573723879 DE= 3.68D-06 Acc= 1.00D-06 Lan= 0 ITN= 9 MaxIt= 64 E= -227.7573699645 DE= 2.42D-06 Acc= 1.00D-06 Lan= 0 ITN= 10 MaxIt= 64 E= -227.7573683977 DE= 1.57D-06 Acc= 1.00D-06 Lan= 0 ITN= 11 MaxIt= 64 E= -227.7573673904 DE= 1.01D-06 Acc= 1.00D-06 Lan= 0 ITN= 12 MaxIt= 64 E= -227.7573667428 DE= 6.48D-07 Acc= 1.00D-06 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.7718508099 ( 135) 0.6386626 ( 124)-0.4771148 ( 40)-0.2041522 ( 76) 0.2020530 ( 149)-0.1732094 ( 158)-0.1591300 ( 93) 0.1389391 ( 107) 0.1367920 ( 75) 0.1248137 ( 141)-0.1122186 ( 74)-0.1067173 ( 120)-0.1008880 ( 113)-0.0993134 ( 140)-0.0912894 ( 137) 0.0879243 ( 147)-0.0753321 ( 102) 0.0733106 ( 98)-0.0710604 ( 125) 0.0669522 ( 136)-0.0635321 ( 165) 0.0616592 ( 86) 0.0602450 ( 47) 0.0554952 ( 143)-0.0533407 ( 69) 0.0531819 ( 83) 0.0528379 ( 56) 0.0520897 ( 163) 0.0508901 ( 73)-0.0502024 ( 156) 0.0500929 ( 175)-0.0466482 ( 39) 0.0462153 ( 161)-0.0456631 ( 116) 0.0447976 ( 109)-0.0431419 ( 24) 0.0424730 ( 87)-0.0419563 ( 35) 0.0417460 ( 90) 0.0407751 ( 130) 0.0379094 ( 36)-0.0369976 ( 43) 0.0355598 ( 154)-0.0342742 ( 155) 0.0340870 ( 150) 0.0334185 ( 19) 0.0333815 ( 77)-0.0330772 ( 131) 0.0329199 ( 173)-0.0324448 ( 62)-0.0321529 ( ( 2) EIGENVALUE -227.7573663254 ( 124) 0.6580699 ( 135) 0.4289397 ( 141) 0.2221961 ( 93) 0.1863628 ( 116)-0.1828920 ( 40)-0.1679385 ( 107) 0.1419718 ( 76)-0.1390020 ( 113)-0.1256257 ( 158)-0.1210748 ( 147) 0.1181013 ( 140)-0.1094045 ( 149)-0.1025406 ( 73) 0.0995336 ( 86)-0.0990866 ( 120) 0.0934959 ( 36) 0.0852529 ( 137)-0.0811001 ( 83)-0.0809030 ( 125)-0.0792315 ( 47)-0.0701632 ( 129)-0.0686926 ( 39)-0.0559197 ( 88) 0.0539127 ( 126)-0.0538350 ( 156)-0.0538163 ( 98)-0.0515548 ( 56) 0.0486443 ( 157) 0.0464970 ( 43) 0.0448216 ( 69) 0.0440584 ( 78) 0.0431967 ( 95)-0.0431279 ( 175)-0.0406469 ( 142)-0.0403987 ( 131) 0.0399487 ( 151)-0.0395882 ( 154) 0.0391884 ( 75) 0.0371934 ( 104)-0.0363927 ( 42) 0.0362488 ( 90)-0.0359905 ( 59)-0.0356464 ( 19)-0.0348831 ( 163) 0.0294115 ( 57)-0.0289882 ( 136)-0.0284108 ( 165) 0.0283271 ( 96) 0.0282805 ( 122)-0.0276706 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.582445D+00 2 -0.808379D+00 0.145667D+01 3 0.180042D+00 -0.172355D+00 0.251986D+00 4 -0.631016D-02 -0.210418D+00 -0.383284D+00 0.169343D+01 5 -0.119565D-01 0.146812D+00 -0.630100D-02 0.279671D-01 0.138860D+00 6 0.511630D-01 0.839330D-02 -0.363797D-01 0.116367D-01 0.229319D-02 6 6 0.187661D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 0.812990D+00 2 0.808370D+00 0.119891D+01 3 -0.180041D+00 0.172354D+00 0.267689D+00 4 0.631473D-02 0.210420D+00 0.383290D+00 0.169727D+01 5 0.119552D-01 -0.146813D+00 0.630160D-02 -0.279691D-01 0.156864D+00 6 -0.511643D-01 -0.839338D-02 0.363767D-01 -0.116372D-01 -0.229161D-02 6 6 0.186628D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 -0.305586D+00 2 0.274578D+00 0.332592D+00 3 -0.108008D+00 -0.363000D+00 0.306479D-01 4 -0.385789D+00 -0.912002D-02 0.688561D-01 -0.555188D-01 5 -0.411021D-01 -0.379083D-01 -0.207133D-01 -0.130015D+00 -0.828369D-02 6 0.877305D-01 0.264327D-03 0.406197D-01 0.522300D-03 0.721605D-02 6 6 0.614828D-02 Density Matrix for State 1 1 2 3 4 5 1 0.582445D+00 2 -0.808379D+00 0.145667D+01 3 0.180042D+00 -0.172355D+00 0.251986D+00 4 -0.631016D-02 -0.210418D+00 -0.383284D+00 0.169343D+01 5 -0.119565D-01 0.146812D+00 -0.630100D-02 0.279671D-01 0.138860D+00 6 0.511630D-01 0.839330D-02 -0.363797D-01 0.116367D-01 0.229319D-02 6 6 0.187661D+01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.697717D+00 2 -0.431997D-05 0.132779D+01 3 0.859498D-06 -0.305995D-06 0.259837D+00 4 0.228869D-05 0.908468D-06 0.286416D-05 0.169535D+01 5 -0.675651D-06 -0.370338D-06 0.304457D-06 -0.987503D-06 0.147862D+00 6 -0.656666D-06 -0.412985D-07 -0.150619D-05 -0.253393D-06 0.788647D-06 6 6 0.187144D+01 MCSCF converged. Leave Link 510 at Wed Apr 1 13:18:42 2009, MaxMem= 157286400 cpu: 1.3 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 36 NBasis= 36 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 36 NOA= 21 NOB= 21 NVA= 15 NVB= 15 Leave Link 801 at Wed Apr 1 13:18:43 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Not using compressed storage, NAtomX= 12. Will process 12 centers per pass. Leave Link 1101 at Wed Apr 1 13:18:44 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1003.exe) Gradient Difference/Derivative Coupling Calculation CP-MCSCF equations will not be solved NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 6 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 12. State 2 State 1 Energy difference= -0.0144845 Derivative Coupling 0.0029041333 -0.0047157308 -0.0057569458 0.0596747834 -0.0447737694 -0.0166297116 -0.0010860128 -0.0131870236 0.0056770732 0.0069726341 0.0202925904 0.0455399842 -0.0257598150 -0.0277680331 0.0083503628 -0.0134453761 0.0193926054 -0.0043041859 -0.0226769051 0.0452640416 -0.0301625754 -0.0017580576 -0.0006258019 -0.0005375675 -0.0015168865 0.0015458002 0.0029597261 0.0002787121 0.0002751664 -0.0004225652 -0.0036532206 0.0055709242 -0.0051532769 0.0000660107 -0.0012707694 0.0004396820 Unscaled Gradient Difference -0.0042499124 0.0081257124 -0.0010066962 0.0880494513 0.0257175653 0.0376804730 0.1247136284 0.0172966814 -0.0154631389 -0.0467314470 0.0709612622 -0.0262087400 -0.0467431070 -0.0808565549 0.0112508134 -0.0479485821 0.0923487140 -0.0071799747 -0.0615929010 -0.1424157311 -0.0017070463 -0.0010871478 0.0029326945 -0.0004949766 -0.0007291227 0.0020191319 0.0066929739 -0.0010059219 -0.0001548292 -0.0000151321 -0.0009252383 0.0016744927 0.0072511560 -0.0017496995 0.0023508608 -0.0107997115 Gradient of iOther State 0.0030712808 -0.0121957886 0.0010862239 0.0068953098 -0.0335986581 -0.0558523629 -0.0391328387 -0.0600077338 0.0152907047 0.0640590547 -0.0122009555 0.0902982014 -0.0301842075 0.0336508057 -0.0009235098 -0.0448083611 -0.0187698266 0.0084177659 0.0467767636 0.1155398545 -0.0491173415 -0.0029792848 -0.0033913045 -0.0042374680 -0.0007765136 -0.0094653887 -0.0055536870 0.0011804476 0.0007596444 0.0023781804 -0.0024401813 0.0030692782 -0.0069810239 -0.0016614694 -0.0033899270 0.0051943169 Gradient of iVec State. -0.0011786317 -0.0040700762 0.0000795277 0.0949447610 -0.0078810928 -0.0181718899 0.0855807897 -0.0427110524 -0.0001724343 0.0173276077 0.0587603067 0.0640894614 -0.0769273145 -0.0472057492 0.0103273035 -0.0927569431 0.0735788873 0.0012377911 -0.0148161374 -0.0268758766 -0.0508243877 -0.0040664327 -0.0004586100 -0.0047324446 -0.0015056363 -0.0074462568 0.0011392869 0.0001745258 0.0006048152 0.0023630483 -0.0033654196 0.0047437709 0.0002701321 -0.0034111689 -0.0010390662 -0.0056053946 The angle between DerCp and UGrDif has cos= 0.117 and it is: 1.454 rad or : 83.28 degrees. The length**2 of DerCp is:0.0143 and GrDif is:0.0780 But the length of DerCp is:0.1195 and GrDif is:0.2792 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.1195) and UGrDif(L=0.2792) is 83.28 degs Angle of Force (L=0.2289) and UGrDif(L=0.2792) is 48.06 degs Angle of Force (L=0.2289) and DerCp (L=0.1195) is 49.49 degs Angle of UGrDif(L=0.2792) and DerCp (L=0.1195) is 83.28 degs Angle of UGrDif(L=0.2792) and Force (L=0.1079) is 90.00 degs Angle of Dercpl(L=0.1195) and Force (L=0.1079) is 90.00 degs Projected Gradient of iVec State. -0.0023075130 -0.0028401294 0.0069620258 -0.0146198487 0.0291256217 -0.0182794387 0.0253679625 -0.0365995110 0.0011445677 0.0326060047 0.0013015438 0.0264745999 -0.0253299362 0.0234193668 -0.0044772345 -0.0542274911 0.0065858985 0.0095487544 0.0406741428 -0.0069562219 -0.0165214875 -0.0015806641 -0.0012086103 -0.0038923087 0.0005362617 -0.0101555216 -0.0054403054 0.0003607095 0.0003757954 0.0028392925 0.0011430993 -0.0022612250 0.0024161830 -0.0026227274 -0.0007870070 -0.0007746485 Projected Ivec Gradient: RMS= 0.01799 MAX= 0.05423 SCoeff= 0.1037481800332457 Scaled Projected Gradient of iVec State. -0.0027484336 -0.0019971015 0.0068575829 -0.0054848784 0.0317937723 -0.0143701582 0.0383067745 -0.0348050118 -0.0004597048 0.0277577021 0.0086636456 0.0237554908 -0.0301794485 0.0150306464 -0.0033099831 -0.0592020692 0.0161669095 0.0088038451 0.0342839915 -0.0217315948 -0.0166985904 -0.0016934537 -0.0009043486 -0.0039436616 0.0004606165 -0.0099460404 -0.0047459215 0.0002563469 0.0003597322 0.0028377225 0.0010471075 -0.0020874995 0.0031684773 -0.0028042556 -0.0005431094 -0.0018950989 Leave Link 1003 at Wed Apr 1 13:18:47 2009, MaxMem= 157286400 cpu: 1.7 (Enter /apps/gaussian/g03_e01/g03/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.002748434 0.001997101 -0.006857583 2 6 0.005484878 -0.031793772 0.014370158 3 6 -0.038306774 0.034805012 0.000459705 4 6 -0.027757702 -0.008663646 -0.023755491 5 6 0.030179448 -0.015030646 0.003309983 6 6 0.059202069 -0.016166909 -0.008803845 7 6 -0.034283991 0.021731595 0.016698590 8 1 0.001693454 0.000904349 0.003943662 9 1 -0.000460616 0.009946040 0.004745922 10 1 -0.000256347 -0.000359732 -0.002837723 11 1 -0.001047107 0.002087499 -0.003168477 12 1 0.002804256 0.000543109 0.001895099 ------------------------------------------------------------------- Cartesian Forces: Max 0.059202069 RMS 0.018625850 Leave Link 716 at Wed Apr 1 13:18:48 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.067000045 RMS 0.013476710 Search for a local minimum. Step number 30 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 28 29 30 Eigenvalues --- 0.01672 0.02008 0.02164 0.02291 0.02383 Eigenvalues --- 0.02603 0.03788 0.05246 0.06381 0.13405 Eigenvalues --- 0.14789 0.15258 0.15627 0.15818 0.16407 Eigenvalues --- 0.18681 0.23291 0.34344 0.34457 0.34877 Eigenvalues --- 0.36539 0.36560 0.36611 0.38317 0.41373 Eigenvalues --- 0.43740 0.61439 0.83759 1.27797 11.35970 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 Angle between quadratic step and forces= 78.34 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01625566 RMS(Int)= 0.00023743 Iteration 2 RMS(Cart)= 0.00025928 RMS(Int)= 0.00012196 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00012196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04216 0.00566 0.00000 0.00136 0.00136 2.04352 R2 2.87311 -0.03939 0.00000 -0.00759 -0.00762 2.86549 R3 2.88878 -0.03028 0.00000 0.01373 0.01374 2.90252 R4 2.86273 -0.06700 0.00000 -0.03092 -0.03094 2.83178 R5 2.87527 -0.02174 0.00000 0.01826 0.01826 2.89353 R6 2.05088 -0.00086 0.00000 -0.00027 -0.00027 2.05061 R7 2.85014 -0.02883 0.00000 0.01373 0.01379 2.86394 R8 2.05007 0.00178 0.00000 0.00046 0.00046 2.05053 R9 2.63478 -0.01524 0.00000 0.02191 0.02189 2.65668 R10 2.03920 0.00375 0.00000 0.00010 0.00010 2.03930 R11 2.04300 -0.00006 0.00000 0.00085 0.00085 2.04385 R12 2.05189 -0.00004 0.00000 0.00107 0.00107 2.05296 A1 2.06061 -0.00041 0.00000 -0.00306 -0.00342 2.05719 A2 2.04233 0.00345 0.00000 0.00651 0.00608 2.04842 A3 2.13335 -0.00442 0.00000 -0.01645 -0.01661 2.11674 A4 2.00625 -0.00331 0.00000 -0.01413 -0.01418 1.99207 A5 2.09360 0.00264 0.00000 0.01620 0.01622 2.10982 A6 2.11856 0.00041 0.00000 0.00105 0.00109 2.11965 A7 1.40980 -0.01629 0.00000 -0.01091 -0.01104 1.39876 A8 2.02084 0.00019 0.00000 0.01489 0.01488 2.03572 A9 2.04684 0.00505 0.00000 0.01041 0.01047 2.05731 A10 2.00532 0.00307 0.00000 -0.00095 -0.00097 2.00434 A11 2.13274 -0.00677 0.00000 -0.01250 -0.01253 2.12021 A12 2.11514 0.00354 0.00000 0.01354 0.01358 2.12871 A13 1.96006 -0.00421 0.00000 0.01044 0.01026 1.97032 A14 2.13214 0.00208 0.00000 0.00247 0.00237 2.13451 A15 2.18195 0.00160 0.00000 -0.00895 -0.00910 2.17285 A16 2.04570 0.00791 0.00000 -0.00056 -0.00078 2.04492 A17 2.07567 -0.00487 0.00000 -0.00427 -0.00432 2.07135 A18 2.10621 -0.00463 0.00000 -0.00288 -0.00290 2.10331 D1 -2.17542 -0.00045 0.00000 -0.03389 -0.03375 -2.20917 D2 -0.15219 -0.00229 0.00000 -0.02651 -0.02641 -0.17860 D3 1.30024 0.00364 0.00000 0.00962 0.00950 1.30974 D4 -2.95972 0.00180 0.00000 0.01700 0.01685 -2.94287 D5 2.78274 -0.00615 0.00000 0.02098 0.02101 2.80375 D6 -0.10077 -0.00608 0.00000 0.01843 0.01853 -0.08224 D7 -0.68962 -0.01088 0.00000 -0.02378 -0.02372 -0.71334 D8 2.71005 -0.01082 0.00000 -0.02632 -0.02620 2.68385 D9 0.11169 0.00339 0.00000 -0.02347 -0.02341 0.08828 D10 3.11595 -0.00056 0.00000 0.00578 0.00603 3.12198 D11 -2.65640 0.00407 0.00000 -0.03196 -0.03204 -2.68843 D12 0.34787 0.00012 0.00000 -0.00272 -0.00260 0.34527 D13 0.82475 0.00699 0.00000 0.02556 0.02548 0.85023 D14 -2.66617 0.00128 0.00000 0.00167 0.00159 -2.66458 D15 -2.69620 0.00680 0.00000 0.03767 0.03768 -2.65852 D16 0.09606 0.00110 0.00000 0.01377 0.01379 0.10985 D17 -1.31168 -0.01288 0.00000 -0.02917 -0.02927 -1.34095 D18 2.18568 -0.00708 0.00000 -0.00455 -0.00463 2.18105 D19 2.97595 -0.00535 0.00000 -0.04114 -0.04116 2.93480 D20 0.19013 0.00045 0.00000 -0.01653 -0.01652 0.17361 D21 -0.17380 -0.00137 0.00000 0.02147 0.02164 -0.15216 D22 3.10977 0.00269 0.00000 -0.00989 -0.00968 3.10009 D23 2.71257 -0.00311 0.00000 0.01980 0.01988 2.73245 D24 -0.28705 0.00095 0.00000 -0.01157 -0.01143 -0.29848 Item Value Threshold Converged? Maximum Force 0.067000 0.000450 NO RMS Force 0.013477 0.000300 NO Maximum Displacement 0.051983 0.001800 NO RMS Displacement 0.016218 0.001200 NO Predicted change in Energy=-1.268318D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 1 13:18:50 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 0.274625 2.113699 -0.854613 2 6 0 0.153309 1.188245 -0.308523 3 6 0 -0.032622 -1.417449 0.089353 4 6 0 1.267042 0.768383 0.630964 5 6 0 -1.274828 0.647290 -0.144449 6 6 0 -1.355580 -0.719064 0.176451 7 6 0 1.147571 -0.488245 -0.207750 8 1 0 2.192285 1.332107 0.571276 9 1 0 -2.131708 1.204448 -0.490718 10 1 0 -2.278665 -1.250932 0.363001 11 1 0 2.015839 -0.895174 -0.718378 12 1 0 0.022731 -2.483308 -0.106614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.081387 0.000000 3 C 3.668034 2.642445 0.000000 4 C 2.236449 1.516350 2.600063 0.000000 5 C 2.248442 1.535945 2.420927 2.660268 0.000000 6 C 3.427128 2.479874 1.498515 3.049135 1.405852 7 C 2.819677 1.951750 1.531191 1.515529 2.676091 8 H 2.514253 2.225346 3.569667 1.085091 3.605844 9 H 2.597997 2.292327 3.408370 3.605526 1.079153 10 H 4.395749 3.509277 2.268770 4.089190 2.206455 11 H 3.479038 2.824471 2.263049 2.269107 3.679277 12 H 4.664272 3.679419 1.085137 3.558908 3.389061 6 7 8 9 10 6 C 0.000000 7 C 2.542961 0.000000 8 H 4.117103 2.238748 0.000000 9 H 2.178850 3.701209 4.454329 0.000000 10 H 1.081559 3.556197 5.167675 2.603714 0.000000 11 H 3.492593 1.086381 2.579753 4.654287 4.442827 12 H 2.256641 2.292547 4.441160 4.288204 2.652491 11 12 11 H 0.000000 12 H 2.620860 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): 6.1758062 4.5865680 2.8911420 Leave Link 202 at Wed Apr 1 13:18:51 2009, MaxMem= 157286400 cpu: 0.0 (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 197.2467876332 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 13:18:52 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 2.109D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Wed Apr 1 13:18:53 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 1 13:18:54 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= -228.044287312802 Leave Link 401 at Wed Apr 1 13:18:56 2009, MaxMem= 157286400 cpu: 0.2 (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 13:18:58 2009, MaxMem= 157286400 cpu: 1.5 (Enter /apps/gaussian/g03_e01/g03/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. 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-06 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. State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000083 CU -0.000056 UV -0.000153 TOTAL -227.757962 ITN= 1 MaxIt= 64 E= -227.7576689006 DE=-2.28D+02 Acc= 1.00D-06 Lan= 0 ITN= 2 MaxIt= 64 E= -227.7580041974 DE=-3.35D-04 Acc= 1.00D-06 Lan= 0 ITN= 3 MaxIt= 64 E= -227.7580592095 DE=-5.50D-05 Acc= 1.00D-06 Lan= 0 ITN= 4 MaxIt= 64 E= -227.7580670085 DE=-7.80D-06 Acc= 1.00D-06 Lan= 0 ITN= 5 MaxIt= 64 E= -227.7580660276 DE= 9.81D-07 Acc= 1.00D-06 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.7693425901 ( 124) 0.6170014 ( 135)-0.5171792 ( 76)-0.2129593 ( 141) 0.1671897 ( 40) 0.1648873 ( 149) 0.1381579 ( 158) 0.1272512 ( 93)-0.1151943 ( 120) 0.1124356 ( 107)-0.1092311 ( 75)-0.1083085 ( 147) 0.1064767 ( 74) 0.1023019 ( 116)-0.0994967 ( 137)-0.0960640 ( 125)-0.0846782 ( 86)-0.0812616 ( 113) 0.0776538 ( 140) 0.0737440 ( 73) 0.0731767 ( 47)-0.0723279 ( 102)-0.0713312 ( 83)-0.0696112 ( 156)-0.0617043 ( 36) 0.0579091 ( 98) 0.0554138 ( 39)-0.0547172 ( 143) 0.0545104 ( 165)-0.0535853 ( 136) 0.0528610 ( 90)-0.0467948 ( 163)-0.0466302 ( 154) 0.0420787 ( 69)-0.0412127 ( 19)-0.0411816 ( 175) 0.0410577 ( 87) 0.0403856 ( 56)-0.0396053 ( 161) 0.0384971 ( 157) 0.0380251 ( 24)-0.0378710 ( 109) 0.0377704 ( 35)-0.0376086 ( 129)-0.0351340 ( 155)-0.0349892 ( 130)-0.0330836 ( 173) 0.0324546 ( 77) 0.0319746 ( 96) 0.0308668 ( 172)-0.0292942 ( ( 2) EIGENVALUE -227.7580639063 ( 135) 0.5642377 ( 124) 0.5337766 ( 40)-0.2102496 ( 93) 0.2050031 ( 141) 0.1734235 ( 107) 0.1657396 ( 116)-0.1619262 ( 158)-0.1518770 ( 149)-0.1454439 ( 113)-0.1422557 ( 140)-0.1285338 ( 76)-0.1144709 ( 147) 0.0991929 ( 86)-0.0809741 ( 73) 0.0746761 ( 36) 0.0735745 ( 120) 0.0715417 ( 75) 0.0693097 ( 137)-0.0681873 ( 83)-0.0653764 ( 125)-0.0644266 ( 98)-0.0642116 ( 129)-0.0624514 ( 56) 0.0591863 ( 47)-0.0579907 ( 126)-0.0543416 ( 175)-0.0534904 ( 69) 0.0532920 ( 43) 0.0525254 ( 74)-0.0522105 ( 165) 0.0486126 ( 39)-0.0461155 ( 131) 0.0455964 ( 88) 0.0447440 ( 163) 0.0442781 ( 95)-0.0436574 ( 136)-0.0434124 ( 156)-0.0432117 ( 157) 0.0412915 ( 151)-0.0398517 ( 78) 0.0388382 ( 115)-0.0344279 ( 142)-0.0341915 ( 59)-0.0327344 ( 160) 0.0319438 ( 42) 0.0310953 ( 57)-0.0308797 ( 154) 0.0308745 ( 133) 0.0303999 ( 19)-0.0283308 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.735773D+00 2 -0.847944D+00 0.128873D+01 3 0.203504D+00 0.304017D-01 0.241268D+00 4 0.126511D+00 -0.194099D+00 -0.374462D+00 0.171536D+01 5 0.389343D-02 0.152144D+00 0.311200D-02 0.730348D-01 0.147705D+00 6 0.585716D-02 0.205211D-02 -0.490978D-01 0.704618D-02 -0.122536D-02 6 6 0.187116D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 0.667052D+00 2 0.847859D+00 0.136315D+01 3 -0.203416D+00 -0.303703D-01 0.274791D+00 4 -0.126312D+00 0.194171D+00 0.374490D+00 0.167214D+01 5 -0.386347D-02 -0.152184D+00 -0.311143D-02 -0.729907D-01 0.153983D+00 6 -0.589642D-02 -0.210914D-02 0.490999D-01 -0.704088D-02 0.120946D-02 6 6 0.186888D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 0.325189D+00 2 0.116330D+00 -0.355191D+00 3 0.251251D-02 0.398593D+00 -0.298949D-01 4 0.363778D+00 0.777388D-01 0.935900D-01 0.558673D-01 5 0.458170D-01 -0.333323D-01 0.174823D-01 0.108490D+00 0.111426D-01 6 -0.101912D+00 -0.121440D-02 -0.158359D-01 -0.709456D-02 -0.870271D-02 6 6 -0.711302D-02 Density Matrix for State 1 1 2 3 4 5 1 0.735773D+00 2 -0.847944D+00 0.128873D+01 3 0.203504D+00 0.304017D-01 0.241268D+00 4 0.126511D+00 -0.194099D+00 -0.374462D+00 0.171536D+01 5 0.389343D-02 0.152144D+00 0.311200D-02 0.730348D-01 0.147705D+00 6 0.585716D-02 0.205211D-02 -0.490978D-01 0.704618D-02 -0.122536D-02 6 6 0.187116D+01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.701412D+00 2 -0.427824D-04 0.132594D+01 3 0.438988D-04 0.157194D-04 0.258029D+00 4 0.994273D-04 0.356246D-04 0.139955D-04 0.169375D+01 5 0.149821D-04 -0.199883D-04 0.286104D-06 0.220503D-04 0.150844D+00 6 -0.196291D-04 -0.285121D-04 0.104995D-05 0.264622D-05 -0.795109D-05 6 6 0.187002D+01 MCSCF converged. Leave Link 510 at Wed Apr 1 13:19:01 2009, MaxMem= 157286400 cpu: 0.9 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 36 NBasis= 36 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 36 NOA= 21 NOB= 21 NVA= 15 NVB= 15 Leave Link 801 at Wed Apr 1 13:19:02 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Not using compressed storage, NAtomX= 12. Will process 12 centers per pass. Leave Link 1101 at Wed Apr 1 13:19:03 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l1003.exe) Gradient Difference/Derivative Coupling Calculation CP-MCSCF equations will not be solved NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 6 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 12. State 2 State 1 Energy difference= -0.0112787 Derivative Coupling -0.0037008506 0.0060922476 0.0051314920 -0.0358267202 0.0479236535 0.0233839502 0.0272585839 0.0139925439 -0.0081432011 -0.0159861961 -0.0030150005 -0.0474134234 0.0136788829 0.0070529347 -0.0054843409 0.0007203658 0.0036583365 0.0023190316 0.0089496217 -0.0725907144 0.0274279662 0.0014235769 0.0012081866 0.0003548128 0.0012446589 -0.0009669056 -0.0012509983 -0.0004419737 -0.0002417137 0.0003955305 0.0031741011 -0.0047129651 0.0062346872 -0.0004940508 0.0015993966 -0.0029555068 Unscaled Gradient Difference -0.0013468166 0.0031268089 -0.0058971705 0.1307707022 -0.0139359181 0.0210424916 0.1095313758 0.0002455406 -0.0082178257 -0.0370347826 0.0783594587 0.0118702640 -0.0640547214 -0.0982103353 0.0176445660 -0.0571746848 0.1022555360 -0.0105025057 -0.0705495004 -0.0841719989 -0.0269162653 -0.0024101312 0.0021231671 -0.0005643144 -0.0018114903 0.0031641773 0.0088302602 -0.0005619868 0.0001979511 -0.0004575166 -0.0037907829 0.0061789412 0.0024390420 -0.0015671811 0.0006666716 -0.0092710257 Gradient of iOther State 0.0026226204 -0.0084520986 0.0048816515 -0.0101856900 -0.0116386710 -0.0503494516 -0.0406588628 -0.0563899903 0.0152392968 0.0567862623 -0.0112648168 0.0704087547 -0.0250330737 0.0472028940 -0.0041030286 -0.0316943045 -0.0347009359 0.0096897984 0.0505204009 0.0877046258 -0.0397086732 -0.0018949168 -0.0026328030 -0.0029829257 0.0007593488 -0.0078227572 -0.0062777536 0.0008954889 0.0004003063 0.0028558789 -0.0009273810 0.0003241253 -0.0045098994 -0.0011898924 -0.0027298787 0.0048563518 Gradient of iVec State. 0.0012758038 -0.0053252897 -0.0010155190 0.1205850122 -0.0255745891 -0.0293069600 0.0688725130 -0.0561444497 0.0070214711 0.0197514797 0.0670946419 0.0822790187 -0.0890877950 -0.0510074414 0.0135415374 -0.0888689893 0.0675546001 -0.0008127073 -0.0200290994 0.0035326269 -0.0666249385 -0.0043050481 -0.0005096359 -0.0035472401 -0.0010521415 -0.0046585799 0.0025525066 0.0003335020 0.0005982574 0.0023983623 -0.0047181638 0.0065030665 -0.0020708574 -0.0027570735 -0.0020632071 -0.0044146739 The angle between DerCp and UGrDif has cos= 0.040 and it is: 1.530 rad or : 87.68 degrees. The length**2 of DerCp is:0.0142 and GrDif is:0.0784 But the length of DerCp is:0.1192 and GrDif is:0.2801 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.1192) and UGrDif(L=0.2801) is 87.68 degs Angle of Force (L=0.2528) and UGrDif(L=0.2801) is 39.72 degs Angle of Force (L=0.2528) and DerCp (L=0.1192) is 116.51 degs Angle of UGrDif(L=0.2801) and DerCp (L=0.1192) is 87.68 degs Angle of UGrDif(L=0.2801) and Force (L=0.1072) is 90.00 degs Angle of Dercpl(L=0.1192) and Force (L=0.1072) is 90.00 degs Projected Gradient of iVec State. -0.0015207712 -0.0013690720 0.0083881405 -0.0088350332 0.0329695038 -0.0205560254 0.0185781891 -0.0421215762 0.0046074679 0.0298882809 0.0082677866 0.0257227399 -0.0296213074 0.0260442053 -0.0045806498 -0.0474473974 -0.0015077181 0.0090148439 0.0392610848 -0.0102176018 -0.0196389360 -0.0011453398 -0.0007947792 -0.0027856100 0.0014999795 -0.0078915710 -0.0050012371 0.0002850112 0.0002121212 0.0031253000 0.0012003211 -0.0026764655 0.0025193645 -0.0021430176 -0.0009148331 -0.0008153984 Projected Ivec Gradient: RMS= 0.01787 MAX= 0.04745 SCoeff= 8.0544949980701777E-002 Scaled Projected Gradient of iVec State. -0.0016292504 -0.0011172234 0.0079131532 0.0016978864 0.0318470360 -0.0188611590 0.0274003883 -0.0421017992 0.0039455635 0.0269053162 0.0145792453 0.0266788297 -0.0347805917 0.0181338587 -0.0031594691 -0.0520525296 0.0067284489 0.0081689201 0.0335786788 -0.0169972312 -0.0218069053 -0.0013394637 -0.0006237688 -0.0028310626 0.0013540731 -0.0076367125 -0.0042900042 0.0002397460 0.0002280652 0.0030884493 0.0008949927 -0.0021787830 0.0027158170 -0.0022692462 -0.0008611360 -0.0015621327 Leave Link 1003 at Wed Apr 1 13:19:06 2009, MaxMem= 157286400 cpu: 1.7 (Enter /apps/gaussian/g03_e01/g03/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001629250 0.001117223 -0.007913153 2 6 -0.001697886 -0.031847036 0.018861159 3 6 -0.027400388 0.042101799 -0.003945563 4 6 -0.026905316 -0.014579245 -0.026678830 5 6 0.034780592 -0.018133859 0.003159469 6 6 0.052052530 -0.006728449 -0.008168920 7 6 -0.033578679 0.016997231 0.021806905 8 1 0.001339464 0.000623769 0.002831063 9 1 -0.001354073 0.007636713 0.004290004 10 1 -0.000239746 -0.000228065 -0.003088449 11 1 -0.000894993 0.002178783 -0.002715817 12 1 0.002269246 0.000861136 0.001562133 ------------------------------------------------------------------- Cartesian Forces: Max 0.052052530 RMS 0.018263588 Leave Link 716 at Wed Apr 1 13:19:08 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.060299234 RMS 0.013367260 Search for a local minimum. Step number 31 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 Eigenvalues --- 0.01887 0.01999 0.02037 0.02295 0.02427 Eigenvalues --- 0.02572 0.03856 0.05852 0.06134 0.14103 Eigenvalues --- 0.14728 0.15183 0.15298 0.15589 0.16430 Eigenvalues --- 0.20512 0.23213 0.34075 0.34472 0.34601 Eigenvalues --- 0.35919 0.36564 0.36603 0.36728 0.38658 Eigenvalues --- 0.41429 0.61201 0.74162 1.12800 9.65872 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 Angle between quadratic step and forces= 78.21 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01652009 RMS(Int)= 0.00035303 Iteration 2 RMS(Cart)= 0.00027718 RMS(Int)= 0.00018756 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00018756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04352 0.00519 0.00000 0.00577 0.00577 2.04929 R2 2.86549 -0.03600 0.00000 -0.01778 -0.01771 2.84777 R3 2.90252 -0.03479 0.00000 0.01468 0.01460 2.91711 R4 2.83178 -0.06030 0.00000 -0.05185 -0.05176 2.78003 R5 2.89353 -0.03012 0.00000 0.02570 0.02578 2.91931 R6 2.05061 -0.00106 0.00000 -0.00132 -0.00132 2.04929 R7 2.86394 -0.03379 0.00000 0.01220 0.01206 2.87599 R8 2.05053 0.00148 0.00000 0.00323 0.00323 2.05376 R9 2.65668 -0.02379 0.00000 0.01780 0.01779 2.67446 R10 2.03930 0.00360 0.00000 -0.00002 -0.00002 2.03928 R11 2.04385 -0.00022 0.00000 0.00103 0.00103 2.04488 R12 2.05296 -0.00020 0.00000 0.00160 0.00160 2.05456 A1 2.05719 0.00081 0.00000 0.00000 -0.00002 2.05717 A2 2.04842 0.00146 0.00000 0.00200 0.00206 2.05047 A3 2.11674 -0.00338 0.00000 -0.00165 -0.00170 2.11504 A4 1.99207 -0.00024 0.00000 -0.00042 -0.00061 1.99146 A5 2.10982 0.00087 0.00000 0.02004 0.01960 2.12942 A6 2.11965 -0.00062 0.00000 -0.00191 -0.00257 2.11708 A7 1.39876 -0.01423 0.00000 -0.01791 -0.01792 1.38084 A8 2.03572 0.00084 0.00000 0.02127 0.02115 2.05687 A9 2.05731 0.00322 0.00000 -0.00218 -0.00193 2.05538 A10 2.00434 0.00211 0.00000 -0.00426 -0.00447 1.99987 A11 2.12021 -0.00430 0.00000 -0.02215 -0.02216 2.09805 A12 2.12871 0.00193 0.00000 0.01872 0.01846 2.14717 A13 1.97032 -0.00487 0.00000 0.00311 0.00320 1.97352 A14 2.13451 0.00261 0.00000 0.00850 0.00839 2.14289 A15 2.17285 0.00184 0.00000 -0.01002 -0.01011 2.16275 A16 2.04492 0.00529 0.00000 0.00757 0.00759 2.05251 A17 2.07135 -0.00283 0.00000 -0.00234 -0.00240 2.06895 A18 2.10331 -0.00367 0.00000 -0.00835 -0.00834 2.09497 D1 -2.20917 0.00147 0.00000 0.01333 0.01325 -2.19591 D2 -0.17860 -0.00162 0.00000 0.00356 0.00343 -0.17516 D3 1.30974 0.00442 0.00000 0.01185 0.01180 1.32154 D4 -2.94287 0.00134 0.00000 0.00209 0.00198 -2.94089 D5 2.80375 -0.00631 0.00000 -0.03822 -0.03808 2.76568 D6 -0.08224 -0.00557 0.00000 -0.00905 -0.00940 -0.09164 D7 -0.71334 -0.00938 0.00000 -0.03716 -0.03705 -0.75039 D8 2.68385 -0.00864 0.00000 -0.00799 -0.00838 2.67547 D9 0.08828 0.00383 0.00000 -0.01330 -0.01333 0.07494 D10 3.12198 -0.00018 0.00000 0.00158 0.00163 3.12361 D11 -2.68843 0.00397 0.00000 -0.06283 -0.06319 -2.75162 D12 0.34527 -0.00004 0.00000 -0.04794 -0.04822 0.29705 D13 0.85023 0.00560 0.00000 0.00597 0.00605 0.85628 D14 -2.66458 0.00143 0.00000 -0.00459 -0.00450 -2.66909 D15 -2.65852 0.00581 0.00000 0.06089 0.06065 -2.59788 D16 0.10985 0.00163 0.00000 0.05034 0.05010 0.15995 D17 -1.34095 -0.00942 0.00000 -0.00426 -0.00435 -1.34529 D18 2.18105 -0.00540 0.00000 0.00506 0.00497 2.18601 D19 2.93480 -0.00339 0.00000 -0.01923 -0.01928 2.91552 D20 0.17361 0.00062 0.00000 -0.00991 -0.00997 0.16364 D21 -0.15216 -0.00105 0.00000 0.02216 0.02208 -0.13008 D22 3.10009 0.00302 0.00000 0.00553 0.00557 3.10566 D23 2.73245 -0.00281 0.00000 -0.01380 -0.01420 2.71825 D24 -0.29848 0.00126 0.00000 -0.03044 -0.03072 -0.32920 Item Value Threshold Converged? Maximum Force 0.060299 0.000450 NO RMS Force 0.013367 0.000300 NO Maximum Displacement 0.052208 0.001800 NO RMS Displacement 0.016522 0.001200 NO Predicted change in Energy=-1.583681D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 1 13:19:09 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 0.282361 2.104629 -0.868292 2 6 0 0.159251 1.185511 -0.306087 3 6 0 -0.051965 -1.418568 0.077289 4 6 0 1.266356 0.780281 0.632575 5 6 0 -1.275913 0.644971 -0.129922 6 6 0 -1.352375 -0.736622 0.167273 7 6 0 1.135815 -0.475658 -0.217004 8 1 0 2.202001 1.330855 0.581820 9 1 0 -2.119185 1.218023 -0.483543 10 1 0 -2.278970 -1.264111 0.352001 11 1 0 2.006428 -0.880474 -0.727123 12 1 0 0.026196 -2.488836 -0.078986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.084440 0.000000 3 C 3.663170 2.640609 0.000000 4 C 2.230414 1.506977 2.623213 0.000000 5 C 2.259205 1.543669 2.408149 2.657601 0.000000 6 C 3.437654 2.490718 1.471126 3.061904 1.415264 7 C 2.794716 1.929013 1.544833 1.521909 2.660794 8 H 2.527166 2.232114 3.590855 1.086802 3.615646 9 H 2.588731 2.285568 3.396990 3.591550 1.079140 10 H 4.404310 3.518330 2.249194 4.102145 2.209744 11 H 3.450098 2.803146 2.274556 2.270372 3.668432 12 H 4.667821 3.683762 1.084438 3.568114 3.393941 6 7 8 9 10 6 C 0.000000 7 C 2.531178 0.000000 8 H 4.132783 2.244629 0.000000 9 H 2.198226 3.678943 4.452008 0.000000 10 H 1.082103 3.550518 5.183219 2.623863 0.000000 11 H 3.478821 1.087228 2.577121 4.635052 4.435800 12 H 2.243069 2.302866 4.445315 4.301992 2.645655 11 12 11 H 0.000000 12 H 2.632153 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): 6.2375682 4.5563315 2.8935613 Leave Link 202 at Wed Apr 1 13:19:10 2009, MaxMem= 157286400 cpu: 0.0 (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 197.3526470373 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 13:19:12 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 2.116D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Wed Apr 1 13:19:13 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 1 13:19:15 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= -228.043308776298 Leave Link 401 at Wed Apr 1 13:19:16 2009, MaxMem= 157286400 cpu: 0.2 (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 13:19:19 2009, MaxMem= 157286400 cpu: 1.4 (Enter /apps/gaussian/g03_e01/g03/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. 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-06 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. State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000112 CU -0.000111 UV -0.000184 TOTAL -227.754381 ITN= 1 MaxIt= 64 E= -227.7539745621 DE=-2.28D+02 Acc= 1.00D-06 Lan= 0 ITN= 2 MaxIt= 64 E= -227.7543299801 DE=-3.55D-04 Acc= 1.00D-06 Lan= 0 ITN= 3 MaxIt= 64 E= -227.7543351292 DE=-5.15D-06 Acc= 1.00D-06 Lan= 0 ITN= 4 MaxIt= 64 E= -227.7542991976 DE= 3.59D-05 Acc= 1.00D-06 Lan= 0 ITN= 5 MaxIt= 64 E= -227.7542732874 DE= 2.59D-05 Acc= 1.00D-06 Lan= 0 ITN= 6 MaxIt= 64 E= -227.7542574914 DE= 1.58D-05 Acc= 1.00D-06 Lan= 0 ITN= 7 MaxIt= 64 E= -227.7542483348 DE= 9.16D-06 Acc= 1.00D-06 Lan= 0 ITN= 8 MaxIt= 64 E= -227.7542431022 DE= 5.23D-06 Acc= 1.00D-06 Lan= 0 ITN= 9 MaxIt= 64 E= -227.7542401142 DE= 2.99D-06 Acc= 1.00D-06 Lan= 0 ITN= 10 MaxIt= 64 E= -227.7542383977 DE= 1.72D-06 Acc= 1.00D-06 Lan= 0 ITN= 11 MaxIt= 64 E= -227.7542374022 DE= 9.95D-07 Acc= 1.00D-06 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.7685800857 ( 124) 0.8057082 ( 76)-0.2369591 ( 141) 0.2284975 ( 116)-0.1781692 ( 135)-0.1687590 ( 147) 0.1472517 ( 120) 0.1201850 ( 137)-0.1116862 ( 86)-0.1080371 ( 125)-0.1071961 ( 47)-0.0941704 ( 73) 0.0912189 ( 83)-0.0909765 ( 36) 0.0860758 ( 156)-0.0750840 ( 39)-0.0669025 ( 129)-0.0642746 ( 102)-0.0626251 ( 157) 0.0571595 ( 74) 0.0568004 ( 90)-0.0529061 ( 143) 0.0524626 ( 19)-0.0506995 ( 75)-0.0500551 ( 154) 0.0493997 ( 40) 0.0486200 ( 149) 0.0428642 ( 96) 0.0413142 ( 78) 0.0389203 ( 142)-0.0388241 ( 158) 0.0386424 ( 42) 0.0369031 ( 104)-0.0366916 ( 57)-0.0336217 ( 93)-0.0333446 ( 37) 0.0315994 ( 45) 0.0312158 ( 107)-0.0303419 ( 173) 0.0290879 ( 88) 0.0284361 ( 77) 0.0282784 ( 41)-0.0265931 ( 172)-0.0261839 ( 59)-0.0260393 ( 122)-0.0258517 ( 103) 0.0251112 ( 99) 0.0237523 ( 87) 0.0229124 ( 169) 0.0227986 ( 161) 0.0226849 ( ( 2) EIGENVALUE -227.7542368184 ( 135) 0.7441971 ( 40)-0.2627467 ( 93) 0.2392145 ( 149)-0.1975708 ( 107) 0.1930928 ( 158)-0.1861437 ( 124) 0.1700732 ( 113)-0.1581134 ( 140)-0.1522243 ( 75) 0.1132077 ( 74)-0.1113271 ( 165) 0.0799345 ( 98)-0.0778896 ( 175)-0.0749902 ( 116)-0.0747911 ( 56) 0.0700212 ( 163) 0.0685847 ( 136)-0.0631689 ( 69) 0.0621053 ( 43) 0.0612336 ( 131) 0.0540320 ( 126)-0.0534320 ( 141) 0.0510997 ( 24) 0.0467118 ( 115)-0.0458642 ( 87)-0.0451703 ( 130) 0.0439050 ( 95)-0.0428277 ( 109)-0.0415299 ( 151)-0.0389635 ( 133) 0.0379369 ( 160) 0.0365234 ( 134)-0.0360069 ( 29)-0.0352721 ( 150) 0.0350680 ( 14) 0.0345805 ( 76)-0.0331355 ( 36) 0.0329731 ( 147) 0.0326481 ( 117) 0.0323455 ( 94)-0.0318269 ( 71) 0.0314678 ( 63)-0.0313913 ( 129)-0.0313469 ( 170) 0.0311057 ( 35) 0.0310694 ( 155) 0.0298353 ( 114) 0.0290995 ( 15)-0.0286304 ( 86)-0.0284771 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.100248D+01 2 -0.351136D+00 0.997560D+00 3 0.928569D-01 0.368589D+00 0.212045D+00 4 0.365762D+00 -0.705408D-01 -0.139225D+00 0.176226D+01 5 0.389223D-01 0.559827D-01 0.109920D-01 0.124296D+00 0.159036D+00 6 -0.848411D-01 -0.805041D-03 -0.314767D-01 -0.772596D-02 -0.902262D-02 6 6 0.186662D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 0.408350D+00 2 0.351134D+00 0.165004D+01 3 -0.928521D-01 -0.368584D+00 0.285599D+00 4 -0.365759D+00 0.705441D-01 0.139230D+00 0.163604D+01 5 -0.389211D-01 -0.559872D-01 -0.109928D-01 -0.124296D+00 0.144310D+00 6 0.848402D-01 0.806049D-03 0.314736D-01 0.772590D-02 0.902102D-02 6 6 0.187566D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 0.139918D+00 2 0.786878D+00 -0.151693D+00 3 -0.176928D+00 0.166196D+00 -0.107895D-01 4 0.136931D+00 0.201071D+00 0.344610D+00 0.191289D-01 5 0.252114D-01 -0.153023D+00 0.234619D-02 0.146150D-01 0.665806D-02 6 -0.576669D-01 0.597446D-02 0.330522D-01 -0.772409D-02 -0.416411D-02 6 6 -0.322233D-02 Density Matrix for State 1 1 2 3 4 5 1 0.100248D+01 2 -0.351136D+00 0.997560D+00 3 0.928569D-01 0.368589D+00 0.212045D+00 4 0.365762D+00 -0.705408D-01 -0.139225D+00 0.176226D+01 5 0.389223D-01 0.559827D-01 0.109920D-01 0.124296D+00 0.159036D+00 6 -0.848411D-01 -0.805041D-03 -0.314767D-01 -0.772596D-02 -0.902262D-02 6 6 0.186662D+01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.705413D+00 2 -0.803373D-06 0.132380D+01 3 0.244236D-05 0.242685D-05 0.248822D+00 4 0.140831D-05 0.166543D-05 0.247936D-05 0.169915D+01 5 0.588840D-06 -0.227155D-05 -0.392751D-06 -0.163200D-06 0.151673D+00 6 -0.461506D-06 0.503867D-06 -0.154951D-05 -0.311032D-07 -0.797688D-06 6 6 0.187114D+01 MCSCF converged. Leave Link 510 at Wed Apr 1 13:19:22 2009, MaxMem= 157286400 cpu: 1.2 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 36 NBasis= 36 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 36 NOA= 21 NOB= 21 NVA= 15 NVB= 15 Leave Link 801 at Wed Apr 1 13:19:23 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Not using compressed storage, NAtomX= 12. Will process 12 centers per pass. Leave Link 1101 at Wed Apr 1 13:19:25 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l1003.exe) Gradient Difference/Derivative Coupling Calculation CP-MCSCF equations will not be solved NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 6 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 12. State 2 State 1 Energy difference= -0.0143433 Derivative Coupling -0.0026237804 0.0047602587 0.0003375943 0.0332344712 0.0227036239 0.0221548830 0.0599198571 0.0050484227 -0.0071589662 -0.0244444572 0.0291557041 -0.0223046590 -0.0184623122 -0.0385623687 0.0043454325 -0.0256305957 0.0472971745 -0.0030141452 -0.0208344885 -0.0736532303 0.0033311848 -0.0001503244 0.0016797600 -0.0000693749 -0.0000156703 0.0008056450 0.0032091167 -0.0004392787 0.0000013929 -0.0000703814 0.0003635180 -0.0002470822 0.0047990929 -0.0009169390 0.0010106995 -0.0055597775 Unscaled Gradient Difference 0.0053872106 -0.0090300940 -0.0118358920 0.1381871867 -0.0918229210 -0.0292530666 0.0142807183 -0.0216211819 0.0091456746 0.0052519691 0.0472235686 0.0859042802 -0.0597543734 -0.0666096506 0.0192992444 -0.0318692278 0.0489681967 -0.0095120121 -0.0570853449 0.0803240065 -0.0604377668 -0.0037472291 -0.0008269488 -0.0008780606 -0.0033457207 0.0036550732 0.0073942859 0.0004030836 0.0004805636 -0.0011043752 -0.0076977476 0.0117651905 -0.0090649897 -0.0000105248 -0.0025058027 0.0003426779 Gradient of iOther State 0.0003821435 -0.0002873520 0.0065901284 -0.0082901723 0.0256622892 -0.0207431763 -0.0095491253 -0.0450583681 0.0077707016 0.0303388396 0.0111495186 0.0289445983 -0.0314983689 0.0298393777 -0.0031800878 -0.0319043701 -0.0181136209 0.0089186015 0.0463118188 0.0070338130 -0.0248755118 0.0010178749 -0.0013105055 -0.0022288231 0.0031204491 -0.0056131748 -0.0058290247 -0.0001536315 0.0002619549 0.0029106217 0.0018889905 -0.0026111767 0.0015952529 -0.0016644482 -0.0009527557 0.0001267193 Gradient of iVec State. 0.0057693541 -0.0093174460 -0.0052457636 0.1298970144 -0.0661606318 -0.0499962428 0.0047315930 -0.0666795500 0.0169163762 0.0355908086 0.0583730872 0.1148488785 -0.0912527423 -0.0367702729 0.0161191566 -0.0637735980 0.0308545759 -0.0005934106 -0.0107735261 0.0873578196 -0.0853132785 -0.0027293542 -0.0021374543 -0.0031068837 -0.0002252716 -0.0019581016 0.0015652612 0.0002494521 0.0007425185 0.0018062465 -0.0058087571 0.0091540138 -0.0074697368 -0.0016749729 -0.0034585584 0.0004693972 The angle between DerCp and UGrDif has cos= 0.109 and it is: 1.461 rad or : 83.73 degrees. The length**2 of DerCp is:0.0184 and GrDif is:0.0647 But the length of DerCp is:0.1358 and GrDif is:0.2543 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.1358) and UGrDif(L=0.2543) is 83.73 degs Angle of Force (L=0.2770) and UGrDif(L=0.2543) is 22.78 degs Angle of Force (L=0.2770) and DerCp (L=0.1358) is 90.80 degs Angle of UGrDif(L=0.2543) and DerCp (L=0.1358) is 83.73 degs Angle of UGrDif(L=0.2543) and Force (L=0.1024) is 90.00 degs Angle of Dercpl(L=0.1358) and Force (L=0.1024) is 90.00 degs Projected Gradient of iVec State. -0.0003374213 0.0010046261 0.0068851104 -0.0029252300 0.0327098472 -0.0149621684 0.0043896315 -0.0434694031 0.0059082446 0.0244512699 0.0172002590 0.0220990828 -0.0347876738 0.0219118364 -0.0025009805 -0.0373987253 -0.0077959054 0.0083771697 0.0424119405 -0.0118775083 -0.0229883824 0.0010503202 -0.0008974616 -0.0022293125 0.0031775080 -0.0054886663 -0.0052029273 -0.0002650413 0.0002535560 0.0029140046 0.0021149496 -0.0028834274 0.0028970667 -0.0018815279 -0.0006677524 -0.0011969076 Projected Ivec Gradient: RMS= 0.01706 MAX= 0.04347 SCoeff= 0.1128170461381355 Scaled Projected Gradient of iVec State. 0.0002703479 -0.0000141224 0.0055498200 0.0126646402 0.0223506564 -0.0182624130 0.0060007399 -0.0459086410 0.0069400326 0.0250437815 0.0225278825 0.0317905499 -0.0415289857 0.0143971324 -0.0003236968 -0.0409941175 -0.0022714581 0.0073040526 0.0359717406 -0.0028155912 -0.0298067927 0.0006275689 -0.0009907555 -0.0023283727 0.0028000536 -0.0050763118 -0.0043687258 -0.0002195666 0.0003077717 0.0027894123 0.0012465124 -0.0015561134 0.0018743814 -0.0018827152 -0.0009504497 -0.0011582477 Leave Link 1003 at Wed Apr 1 13:19:28 2009, MaxMem= 157286400 cpu: 1.7 (Enter /apps/gaussian/g03_e01/g03/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000270348 0.000014122 -0.005549820 2 6 -0.012664640 -0.022350656 0.018262413 3 6 -0.006000740 0.045908641 -0.006940033 4 6 -0.025043782 -0.022527883 -0.031790550 5 6 0.041528986 -0.014397132 0.000323697 6 6 0.040994117 0.002271458 -0.007304053 7 6 -0.035971741 0.002815591 0.029806793 8 1 -0.000627569 0.000990756 0.002328373 9 1 -0.002800054 0.005076312 0.004368726 10 1 0.000219567 -0.000307772 -0.002789412 11 1 -0.001246512 0.001556113 -0.001874381 12 1 0.001882715 0.000950450 0.001158248 ------------------------------------------------------------------- Cartesian Forces: Max 0.045908641 RMS 0.017719687 Leave Link 716 at Wed Apr 1 13:19:29 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.046008811 RMS 0.012752934 Search for a local minimum. Step number 32 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 Eigenvalues --- 0.01699 0.01928 0.02067 0.02343 0.02427 Eigenvalues --- 0.02609 0.03871 0.05801 0.06310 0.14117 Eigenvalues --- 0.14662 0.15049 0.15240 0.15563 0.16409 Eigenvalues --- 0.19830 0.22575 0.34167 0.34423 0.34714 Eigenvalues --- 0.35861 0.36565 0.36585 0.36652 0.40068 Eigenvalues --- 0.41477 0.61656 0.74467 1.08130 8.13905 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 Angle between quadratic step and forces= 82.28 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02159423 RMS(Int)= 0.00057603 Iteration 2 RMS(Cart)= 0.00052001 RMS(Int)= 0.00020352 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00020352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04929 0.00290 0.00000 0.00322 0.00322 2.05251 R2 2.84777 -0.02873 0.00000 -0.01620 -0.01627 2.83151 R3 2.91711 -0.04193 0.00000 0.00252 0.00246 2.91958 R4 2.78003 -0.04601 0.00000 -0.04068 -0.04068 2.73934 R5 2.91931 -0.04495 0.00000 -0.00103 -0.00097 2.91834 R6 2.04929 -0.00100 0.00000 -0.00082 -0.00082 2.04847 R7 2.87599 -0.03466 0.00000 0.00031 0.00042 2.87641 R8 2.05376 -0.00001 0.00000 0.00090 0.00090 2.05466 R9 2.67446 -0.02451 0.00000 0.00986 0.00981 2.68427 R10 2.03928 0.00341 0.00000 0.00046 0.00046 2.03974 R11 2.04488 -0.00051 0.00000 -0.00017 -0.00017 2.04471 R12 2.05456 -0.00065 0.00000 0.00049 0.00049 2.05506 A1 2.05717 0.00397 0.00000 0.00445 0.00428 2.06145 A2 2.05047 0.00113 0.00000 -0.00867 -0.00900 2.04147 A3 2.11504 -0.00564 0.00000 0.01694 0.01673 2.13177 A4 1.99146 0.00053 0.00000 -0.00052 -0.00088 1.99058 A5 2.12942 0.00120 0.00000 0.02191 0.02144 2.15086 A6 2.11708 -0.00137 0.00000 -0.00492 -0.00557 2.11151 A7 1.38084 -0.00379 0.00000 -0.00186 -0.00218 1.37866 A8 2.05687 -0.00156 0.00000 0.00238 0.00238 2.05925 A9 2.05538 0.00197 0.00000 -0.00293 -0.00294 2.05244 A10 1.99987 0.00021 0.00000 0.00320 0.00309 2.00296 A11 2.09805 -0.00114 0.00000 -0.01903 -0.01917 2.07887 A12 2.14717 0.00090 0.00000 0.02123 0.02129 2.16846 A13 1.97352 -0.00111 0.00000 0.00081 0.00084 1.97436 A14 2.14289 0.00054 0.00000 0.00411 0.00409 2.14698 A15 2.16275 0.00047 0.00000 -0.00403 -0.00408 2.15867 A16 2.05251 0.00251 0.00000 0.01453 0.01472 2.06723 A17 2.06895 -0.00176 0.00000 -0.00611 -0.00623 2.06272 A18 2.09497 -0.00115 0.00000 -0.00679 -0.00685 2.08813 D1 -2.19591 0.00007 0.00000 0.00183 0.00214 -2.19377 D2 -0.17516 0.00037 0.00000 -0.00231 -0.00218 -0.17734 D3 1.32154 0.00135 0.00000 -0.03415 -0.03409 1.28745 D4 -2.94089 0.00165 0.00000 -0.03828 -0.03841 -2.97930 D5 2.76568 -0.00356 0.00000 -0.01521 -0.01513 2.75055 D6 -0.09164 -0.00364 0.00000 -0.03865 -0.03835 -0.12999 D7 -0.75039 -0.00425 0.00000 0.02332 0.02338 -0.72702 D8 2.67547 -0.00433 0.00000 -0.00013 0.00016 2.67563 D9 0.07494 0.00206 0.00000 -0.01451 -0.01429 0.06065 D10 3.12361 0.00092 0.00000 -0.00452 -0.00412 3.11949 D11 -2.75162 0.00112 0.00000 -0.06890 -0.06929 -2.82091 D12 0.29705 -0.00002 0.00000 -0.05891 -0.05912 0.23793 D13 0.85628 0.00114 0.00000 0.01936 0.01941 0.87569 D14 -2.66909 -0.00020 0.00000 0.02234 0.02244 -2.64665 D15 -2.59788 0.00258 0.00000 0.07869 0.07843 -2.51945 D16 0.15995 0.00125 0.00000 0.08167 0.08145 0.24140 D17 -1.34529 -0.00554 0.00000 0.00267 0.00255 -1.34275 D18 2.18601 -0.00407 0.00000 -0.00061 -0.00076 2.18526 D19 2.91552 -0.00200 0.00000 0.00102 0.00104 2.91655 D20 0.16364 -0.00052 0.00000 -0.00226 -0.00227 0.16137 D21 -0.13008 0.00141 0.00000 -0.00395 -0.00387 -0.13395 D22 3.10566 0.00257 0.00000 -0.01458 -0.01462 3.09103 D23 2.71825 0.00112 0.00000 0.01276 0.01311 2.73135 D24 -0.32920 0.00228 0.00000 0.00213 0.00235 -0.32685 Item Value Threshold Converged? Maximum Force 0.046009 0.000450 NO RMS Force 0.012753 0.000300 NO Maximum Displacement 0.094922 0.001800 NO RMS Displacement 0.021543 0.001200 NO Predicted change in Energy=-1.118340D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 1 13:19:31 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 0.277389 2.111246 -0.852591 2 6 0 0.160559 1.192500 -0.285175 3 6 0 -0.064532 -1.417634 0.072108 4 6 0 1.272812 0.782344 0.631217 5 6 0 -1.274107 0.639076 -0.135522 6 6 0 -1.349020 -0.750312 0.150279 7 6 0 1.120019 -0.470649 -0.219395 8 1 0 2.213473 1.323716 0.566062 9 1 0 -2.105128 1.233117 -0.484225 10 1 0 -2.277215 -1.277191 0.328056 11 1 0 1.983925 -0.874532 -0.742059 12 1 0 0.041827 -2.491682 -0.028756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086142 0.000000 3 C 3.664010 2.644072 0.000000 4 C 2.226776 1.498369 2.634577 0.000000 5 C 2.255795 1.544973 2.395044 2.663684 0.000000 6 C 3.440852 2.498593 1.449599 3.074791 1.420455 7 C 2.788752 1.921186 1.544317 1.522129 2.640144 8 H 2.526105 2.226271 3.598374 1.087277 3.622730 9 H 2.565773 2.274776 3.391167 3.585789 1.079386 10 H 4.404706 3.523942 2.231860 4.115372 2.212060 11 H 3.440835 2.793927 2.270243 2.266452 3.643304 12 H 4.682002 3.695003 1.084005 3.559514 3.397753 6 7 8 9 10 6 C 0.000000 7 C 2.512175 0.000000 8 H 4.143166 2.243286 0.000000 9 H 2.215465 3.657120 4.445405 0.000000 10 H 1.082014 3.534319 5.194964 2.644061 0.000000 11 H 3.452567 1.087489 2.568300 4.607495 4.411870 12 H 2.235818 2.298569 4.430251 4.323309 2.642019 11 12 11 H 0.000000 12 H 2.625970 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): 6.2981551 4.5507081 2.8946605 Leave Link 202 at Wed Apr 1 13:19:32 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 197.6919888779 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 13:19:33 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 2.102D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Wed Apr 1 13:19:34 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 1 13:19:36 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= 1.69D-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= -228.047735963956 Leave Link 401 at Wed Apr 1 13:19:37 2009, MaxMem= 157286400 cpu: 0.2 (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 13:19:40 2009, MaxMem= 157286400 cpu: 1.5 (Enter /apps/gaussian/g03_e01/g03/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. 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-06 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. State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000131 CU -0.000098 UV -0.000234 TOTAL -227.755057 ITN= 1 MaxIt= 64 E= -227.7545946308 DE=-2.28D+02 Acc= 1.00D-06 Lan= 0 ITN= 2 MaxIt= 64 E= -227.7552161612 DE=-6.22D-04 Acc= 1.00D-06 Lan= 0 ITN= 3 MaxIt= 64 E= -227.7553226094 DE=-1.06D-04 Acc= 1.00D-06 Lan= 0 ITN= 4 MaxIt= 64 E= -227.7553398467 DE=-1.72D-05 Acc= 1.00D-06 Lan= 0 ITN= 5 MaxIt= 64 E= -227.7553397984 DE= 4.83D-08 Acc= 1.00D-06 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.7701906916 ( 124) 0.8261283 ( 76)-0.2376627 ( 141) 0.2344596 ( 116)-0.1933615 ( 147) 0.1485909 ( 120) 0.1193295 ( 137)-0.1149468 ( 86)-0.1118229 ( 125)-0.1075251 ( 47)-0.0956065 ( 83)-0.0935952 ( 73) 0.0916198 ( 36) 0.0888250 ( 156)-0.0722516 ( 129)-0.0704201 ( 39)-0.0664643 ( 157) 0.0600941 ( 102)-0.0584533 ( 90)-0.0521862 ( 19)-0.0495084 ( 143) 0.0488557 ( 154) 0.0482849 ( 78) 0.0420216 ( 96) 0.0420029 ( 142)-0.0396721 ( 42) 0.0381692 ( 57)-0.0379954 ( 104)-0.0373800 ( 135)-0.0328455 ( 37) 0.0314608 ( 45) 0.0309213 ( 74) 0.0296441 ( 122)-0.0289777 ( 59)-0.0284306 ( 103) 0.0281044 ( 173) 0.0266725 ( 41)-0.0263632 ( 77) 0.0260789 ( 172)-0.0236871 ( 99) 0.0234703 ( 23) 0.0223005 ( 139)-0.0216551 ( 75)-0.0215666 ( 169) 0.0215096 ( 123)-0.0213607 ( 152) 0.0210401 ( 34)-0.0209119 ( 88) 0.0206364 ( 70)-0.0205824 ( 21) 0.0204952 ( ( 2) EIGENVALUE -227.7553369916 ( 135) 0.7677539 ( 40)-0.2634560 ( 93) 0.2372389 ( 149)-0.2034408 ( 107) 0.1940969 ( 158)-0.1883661 ( 113)-0.1562113 ( 140)-0.1561964 ( 74)-0.1206554 ( 75) 0.1172343 ( 165) 0.0803422 ( 98)-0.0786591 ( 175)-0.0780143 ( 163) 0.0716339 ( 56) 0.0701952 ( 136)-0.0641746 ( 69) 0.0617895 ( 43) 0.0615542 ( 131) 0.0529847 ( 126)-0.0509529 ( 87)-0.0488459 ( 24) 0.0484839 ( 130) 0.0449084 ( 109)-0.0429081 ( 115)-0.0424736 ( 95)-0.0422927 ( 133) 0.0381446 ( 134)-0.0368913 ( 151)-0.0367177 ( 29)-0.0365083 ( 150) 0.0362774 ( 160) 0.0360373 ( 35) 0.0358456 ( 14) 0.0340794 ( 155) 0.0340661 ( 124) 0.0331122 ( 117) 0.0329768 ( 170) 0.0327576 ( 94)-0.0327131 ( 71) 0.0308856 ( 63)-0.0308240 ( 114) 0.0304502 ( 62)-0.0289481 ( 27) 0.0286469 ( 146) 0.0282482 ( 15)-0.0278854 ( 53) 0.0272380 ( 128)-0.0260583 ( 162)-0.0253773 ( 51)-0.0252465 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.103235D+01 2 -0.675212D-01 0.963605D+00 3 0.145309D-01 0.407616D+00 0.207070D+00 4 0.387949D+00 -0.261080D-01 -0.389718D-01 0.177156D+01 5 0.422326D-01 0.365423D-02 0.505473D-02 0.118203D+00 0.157186D+00 6 -0.965050D-01 0.495155D-02 -0.132739D-01 -0.982613D-02 -0.880124D-02 6 6 0.186823D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 0.367721D+00 2 0.677098D-01 0.168654D+01 3 -0.144285D-01 -0.407532D+00 0.283835D+00 4 -0.387981D+00 0.261531D-01 0.390488D-01 0.164428D+01 5 -0.421800D-01 -0.384543D-02 -0.502678D-02 -0.118121D+00 0.137706D+00 6 0.966110D-01 -0.502085D-02 0.133235D-01 0.982565D-02 0.876086D-02 6 6 0.187992D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 0.310752D-01 2 0.868108D+00 -0.299072D-01 3 -0.201699D+00 0.185275D-01 -0.423473D-02 4 0.512979D-01 0.206929D+00 0.367409D+00 0.117782D-02 5 0.142134D-01 -0.159037D+00 -0.226264D-02 -0.124738D-01 0.208517D-02 6 -0.283375D-01 0.922683D-02 0.434388D-01 -0.185866D-02 -0.151909D-02 6 6 -0.196232D-03 Density Matrix for State 1 1 2 3 4 5 1 0.103235D+01 2 -0.675212D-01 0.963605D+00 3 0.145309D-01 0.407616D+00 0.207070D+00 4 0.387949D+00 -0.261080D-01 -0.389718D-01 0.177156D+01 5 0.422326D-01 0.365423D-02 0.505473D-02 0.118203D+00 0.157186D+00 6 -0.965050D-01 0.495155D-02 -0.132739D-01 -0.982613D-02 -0.880124D-02 6 6 0.186823D+01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.700036D+00 2 0.942719D-04 0.132507D+01 3 0.512177D-04 0.418473D-04 0.245453D+00 4 -0.163638D-04 0.225686D-04 0.384713D-04 0.170792D+01 5 0.262801D-04 -0.956001D-04 0.139768D-04 0.409186D-04 0.147446D+00 6 0.530291D-04 -0.346468D-04 0.248031D-04 -0.241708D-06 -0.201862D-04 6 6 0.187407D+01 MCSCF converged. Leave Link 510 at Wed Apr 1 13:19:42 2009, MaxMem= 157286400 cpu: 0.9 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 36 NBasis= 36 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 36 NOA= 21 NOB= 21 NVA= 15 NVB= 15 Leave Link 801 at Wed Apr 1 13:19:43 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Not using compressed storage, NAtomX= 12. Will process 12 centers per pass. Leave Link 1101 at Wed Apr 1 13:19:45 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l1003.exe) Gradient Difference/Derivative Coupling Calculation CP-MCSCF equations will not be solved NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 6 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 12. State 2 State 1 Energy difference= -0.0148537 Derivative Coupling -0.0017062241 0.0032726599 -0.0013696128 0.0554972430 0.0082848050 0.0173336764 0.0583360245 0.0005868031 -0.0048987491 -0.0237175185 0.0352984258 -0.0090968938 -0.0279509466 -0.0479288885 0.0069174333 -0.0301237333 0.0532521181 -0.0044047663 -0.0271420169 -0.0575283741 -0.0066029919 -0.0007333593 0.0016010140 -0.0001196325 -0.0006160620 0.0012874776 0.0043024349 -0.0003192176 0.0000806033 -0.0004139314 -0.0006988445 0.0014598573 0.0035695067 -0.0008253447 0.0003334985 -0.0052164735 Unscaled Gradient Difference 0.0068156596 -0.0117793149 -0.0119328939 0.1120415194 -0.1012363960 -0.0433832754 -0.0229736545 -0.0215054687 0.0128634731 0.0218015934 0.0266974801 0.0979884236 -0.0473129466 -0.0377923526 0.0153037126 -0.0131732204 0.0131846991 -0.0072377963 -0.0435002446 0.1220221739 -0.0591124547 -0.0035509933 -0.0018653338 -0.0009985036 -0.0034093787 0.0029814767 0.0049431621 0.0006535147 0.0004271650 -0.0010176426 -0.0079890445 0.0118087071 -0.0117269360 0.0005971956 -0.0029428357 0.0043107311 Gradient of iOther State -0.0004746576 0.0021365348 0.0053553347 0.0089262438 0.0300233789 -0.0065835479 -0.0004296907 -0.0414690789 0.0060048985 0.0211400896 0.0237437109 0.0190970813 -0.0394595101 0.0121407168 -0.0037461102 -0.0301456269 -0.0067120144 0.0062853772 0.0336425163 -0.0131059759 -0.0240765059 0.0015902799 -0.0008053291 -0.0023773160 0.0042164810 -0.0027205591 -0.0045341569 -0.0001482678 0.0001585780 0.0026466488 0.0018894440 -0.0026092230 0.0025680589 -0.0007473015 -0.0007807389 -0.0006397625 Gradient of iVec State. 0.0063410020 -0.0096427801 -0.0065775593 0.1209677631 -0.0712130172 -0.0499668233 -0.0234033452 -0.0629745477 0.0188683716 0.0429416830 0.0504411909 0.1170855048 -0.0867724567 -0.0256516358 0.0115576025 -0.0433188473 0.0064726847 -0.0009524190 -0.0098577283 0.1089161980 -0.0831889606 -0.0019607135 -0.0026706629 -0.0033758196 0.0008071023 0.0002609176 0.0004090052 0.0005052469 0.0005857430 0.0016290063 -0.0060996005 0.0091994841 -0.0091588771 -0.0001501059 -0.0037235746 0.0036709686 The angle between DerCp and UGrDif has cos= 0.046 and it is: 1.525 rad or : 87.36 degrees. The length**2 of DerCp is:0.0198 and GrDif is:0.0620 But the length of DerCp is:0.1408 and GrDif is:0.2489 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.1408) and UGrDif(L=0.2489) is 87.36 degs Angle of Force (L=0.2734) and UGrDif(L=0.2489) is 20.07 degs Angle of Force (L=0.2734) and DerCp (L=0.1408) is 85.04 degs Angle of UGrDif(L=0.2489) and DerCp (L=0.1408) is 87.36 degs Angle of UGrDif(L=0.2489) and Force (L=0.0931) is 90.00 degs Angle of Dercpl(L=0.1408) and Force (L=0.0931) is 90.00 degs Projected Gradient of iVec State. -0.0005306899 0.0022061948 0.0058190977 0.0009933774 0.0322873370 -0.0067701646 -0.0046541281 -0.0408896931 0.0060400205 0.0224933478 0.0200008025 0.0169962224 -0.0357306378 0.0172679851 -0.0047740209 -0.0272323497 -0.0115667316 0.0068666285 0.0371920467 -0.0118446478 -0.0217943953 0.0017556293 -0.0008851717 -0.0023380879 0.0043678463 -0.0029157664 -0.0050397444 -0.0001405798 0.0001393265 0.0027111361 0.0021816271 -0.0030769299 0.0026112742 -0.0006954894 -0.0007227054 -0.0003279662 Projected Ivec Gradient: RMS= 0.01551 MAX= 0.04089 SCoeff= 0.1193403941184795 Scaled Projected Gradient of iVec State. 0.0002826936 0.0008004467 0.0043950214 0.0143644565 0.0202057456 -0.0119475418 -0.0073958131 -0.0434561643 0.0075751524 0.0250951586 0.0231868903 0.0286901995 -0.0413769835 0.0127578309 -0.0029476698 -0.0288044470 -0.0099932644 0.0060028670 0.0320007104 0.0027175265 -0.0288488989 0.0013318523 -0.0011077814 -0.0024572497 0.0039609697 -0.0025599558 -0.0044498255 -0.0000625891 0.0001903046 0.0025896902 0.0012282113 -0.0016676741 0.0012117770 -0.0006242198 -0.0010739045 0.0001864781 Leave Link 1003 at Wed Apr 1 13:19:48 2009, MaxMem= 157286400 cpu: 1.7 (Enter /apps/gaussian/g03_e01/g03/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000282694 -0.000800447 -0.004395021 2 6 -0.014364456 -0.020205746 0.011947542 3 6 0.007395813 0.043456164 -0.007575152 4 6 -0.025095159 -0.023186890 -0.028690199 5 6 0.041376983 -0.012757831 0.002947670 6 6 0.028804447 0.009993264 -0.006002867 7 6 -0.032000710 -0.002717526 0.028848899 8 1 -0.001331852 0.001107781 0.002457250 9 1 -0.003960970 0.002559956 0.004449825 10 1 0.000062589 -0.000190305 -0.002589690 11 1 -0.001228211 0.001667674 -0.001211777 12 1 0.000624220 0.001073905 -0.000186478 ------------------------------------------------------------------- Cartesian Forces: Max 0.043456164 RMS 0.016284273 Leave Link 716 at Wed Apr 1 13:19:49 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.047283260 RMS 0.011823287 Search for a local minimum. Step number 33 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 Eigenvalues --- 0.01645 0.01880 0.02068 0.02299 0.02407 Eigenvalues --- 0.02586 0.03979 0.05524 0.06089 0.13557 Eigenvalues --- 0.14729 0.15137 0.15372 0.15737 0.16278 Eigenvalues --- 0.19760 0.22611 0.34379 0.34409 0.35036 Eigenvalues --- 0.36464 0.36565 0.36614 0.37696 0.40649 Eigenvalues --- 0.43497 0.62373 0.72255 1.04339 5.57104 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 Angle between quadratic step and forces= 80.35 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01726685 RMS(Int)= 0.00047468 Iteration 2 RMS(Cart)= 0.00040660 RMS(Int)= 0.00026245 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00026245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05251 0.00164 0.00000 0.00311 0.00311 2.05562 R2 2.83151 -0.02370 0.00000 -0.02360 -0.02358 2.80792 R3 2.91958 -0.04042 0.00000 -0.00548 -0.00557 2.91401 R4 2.73934 -0.03310 0.00000 -0.03067 -0.03064 2.70870 R5 2.91834 -0.04728 0.00000 -0.01094 -0.01083 2.90750 R6 2.04847 -0.00101 0.00000 -0.00125 -0.00125 2.04722 R7 2.87641 -0.03278 0.00000 -0.01021 -0.01020 2.86621 R8 2.05466 -0.00061 0.00000 0.00162 0.00162 2.05628 R9 2.68427 -0.02684 0.00000 -0.00347 -0.00356 2.68071 R10 2.03974 0.00299 0.00000 0.00003 0.00003 2.03978 R11 2.04471 -0.00038 0.00000 -0.00014 -0.00014 2.04456 R12 2.05506 -0.00097 0.00000 -0.00010 -0.00010 2.05496 A1 2.06145 0.00463 0.00000 0.00508 0.00499 2.06644 A2 2.04147 0.00143 0.00000 -0.01860 -0.01883 2.02264 A3 2.13177 -0.00677 0.00000 0.02168 0.02164 2.15342 A4 1.99058 0.00148 0.00000 0.00660 0.00614 1.99672 A5 2.15086 0.00005 0.00000 0.01713 0.01631 2.16718 A6 2.11151 -0.00114 0.00000 -0.00715 -0.00817 2.10334 A7 1.37866 -0.00075 0.00000 -0.00301 -0.00341 1.37525 A8 2.05925 -0.00218 0.00000 -0.00139 -0.00150 2.05776 A9 2.05244 0.00043 0.00000 -0.01007 -0.01006 2.04238 A10 2.00296 0.00005 0.00000 -0.00031 -0.00040 2.00257 A11 2.07887 0.00129 0.00000 -0.01388 -0.01394 2.06493 A12 2.16846 -0.00141 0.00000 0.01823 0.01827 2.18673 A13 1.97436 -0.00106 0.00000 -0.00549 -0.00536 1.96901 A14 2.14698 0.00070 0.00000 0.00585 0.00577 2.15275 A15 2.15867 0.00031 0.00000 -0.00094 -0.00100 2.15767 A16 2.06723 0.00000 0.00000 0.02044 0.02063 2.08786 A17 2.06272 -0.00033 0.00000 -0.00464 -0.00493 2.05779 A18 2.08813 0.00022 0.00000 -0.00763 -0.00779 2.08033 D1 -2.19377 0.00101 0.00000 0.00149 0.00178 -2.19200 D2 -0.17734 0.00105 0.00000 -0.01147 -0.01134 -0.18868 D3 1.28745 0.00306 0.00000 -0.02248 -0.02247 1.26498 D4 -2.97930 0.00310 0.00000 -0.03544 -0.03559 -3.01488 D5 2.75055 -0.00256 0.00000 -0.01514 -0.01497 2.73557 D6 -0.12999 -0.00205 0.00000 -0.03377 -0.03355 -0.16353 D7 -0.72702 -0.00398 0.00000 0.01280 0.01285 -0.71417 D8 2.67563 -0.00347 0.00000 -0.00583 -0.00572 2.66991 D9 0.06065 0.00213 0.00000 0.01119 0.01127 0.07192 D10 3.11949 0.00153 0.00000 0.00358 0.00384 3.12333 D11 -2.82091 0.00070 0.00000 -0.05742 -0.05797 -2.87888 D12 0.23793 0.00010 0.00000 -0.06502 -0.06541 0.17252 D13 0.87569 -0.00091 0.00000 -0.01150 -0.01153 0.86416 D14 -2.64665 -0.00119 0.00000 0.00963 0.00970 -2.63694 D15 -2.51945 0.00067 0.00000 0.05934 0.05887 -2.46058 D16 0.24140 0.00039 0.00000 0.08047 0.08011 0.32151 D17 -1.34275 -0.00428 0.00000 0.02067 0.02041 -1.32234 D18 2.18526 -0.00387 0.00000 -0.00156 -0.00185 2.18341 D19 2.91655 -0.00147 0.00000 0.02409 0.02405 2.94060 D20 0.16137 -0.00107 0.00000 0.00185 0.00179 0.16316 D21 -0.13395 0.00208 0.00000 -0.01308 -0.01307 -0.14702 D22 3.09103 0.00267 0.00000 -0.00578 -0.00598 3.08505 D23 2.73135 0.00202 0.00000 0.00099 0.00125 2.73260 D24 -0.32685 0.00260 0.00000 0.00828 0.00834 -0.31851 Item Value Threshold Converged? Maximum Force 0.047283 0.000450 NO RMS Force 0.011823 0.000300 NO Maximum Displacement 0.057420 0.001800 NO RMS Displacement 0.017318 0.001200 NO Predicted change in Energy=-1.190886D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 1 13:19:50 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 0.267519 2.102695 -0.841843 2 6 0 0.162117 1.186919 -0.264321 3 6 0 -0.074831 -1.410976 0.057902 4 6 0 1.277088 0.784071 0.631457 5 6 0 -1.271077 0.632257 -0.137244 6 6 0 -1.347615 -0.756855 0.139991 7 6 0 1.109335 -0.466101 -0.210806 8 1 0 2.220982 1.317904 0.541292 9 1 0 -2.089735 1.245315 -0.482308 10 1 0 -2.277452 -1.284007 0.307627 11 1 0 1.968897 -0.866157 -0.743376 12 1 0 0.054771 -2.485066 0.001630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087790 0.000000 3 C 3.643162 2.628503 0.000000 4 C 2.220047 1.485889 2.641001 0.000000 5 C 2.241857 1.542025 2.375686 2.665913 0.000000 6 C 3.427781 2.494196 1.433385 3.083027 1.418573 7 C 2.775891 1.905928 1.538585 1.516732 2.622625 8 H 2.518923 2.214744 3.598779 1.088137 3.622843 9 H 2.533972 2.263132 3.377506 3.576131 1.079403 10 H 4.389522 3.519104 2.220365 4.125114 2.209699 11 H 3.423224 2.776521 2.261791 2.256550 3.620783 12 H 4.669503 3.683168 1.083343 3.546548 3.390407 6 7 8 9 10 6 C 0.000000 7 C 2.498840 0.000000 8 H 4.147354 2.232505 0.000000 9 H 2.224113 3.638229 4.431174 0.000000 10 H 1.081937 3.522509 5.201965 2.656446 0.000000 11 H 3.433880 1.087438 2.546378 4.582462 4.394392 12 H 2.229921 2.287675 4.409794 4.329994 2.641106 11 12 11 H 0.000000 12 H 2.615297 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): 6.3986597 4.5572072 2.9077505 Leave Link 202 at Wed Apr 1 13:19:52 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 198.4427442702 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 13:19:53 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 2.067D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Wed Apr 1 13:19:54 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 1 13:19:55 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69D-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= -228.053233199763 Leave Link 401 at Wed Apr 1 13:19:57 2009, MaxMem= 157286400 cpu: 0.2 (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 13:19:59 2009, MaxMem= 157286400 cpu: 1.5 (Enter /apps/gaussian/g03_e01/g03/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. 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-06 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. State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000086 CU -0.000089 UV -0.000204 TOTAL -227.755587 ITN= 1 MaxIt= 64 E= -227.7552077604 DE=-2.28D+02 Acc= 1.00D-06 Lan= 0 ITN= 2 MaxIt= 64 E= -227.7557369195 DE=-5.29D-04 Acc= 1.00D-06 Lan= 0 ITN= 3 MaxIt= 64 E= -227.7558278740 DE=-9.10D-05 Acc= 1.00D-06 Lan= 0 ITN= 4 MaxIt= 64 E= -227.7558413342 DE=-1.35D-05 Acc= 1.00D-06 Lan= 0 ITN= 5 MaxIt= 64 E= -227.7558396728 DE= 1.66D-06 Acc= 1.00D-06 Lan= 0 ITN= 6 MaxIt= 64 E= -227.7558358579 DE= 3.81D-06 Acc= 1.00D-06 Lan= 0 ITN= 7 MaxIt= 64 E= -227.7558326731 DE= 3.18D-06 Acc= 1.00D-06 Lan= 0 ITN= 8 MaxIt= 64 E= -227.7558304639 DE= 2.21D-06 Acc= 1.00D-06 Lan= 0 ITN= 9 MaxIt= 64 E= -227.7558290387 DE= 1.43D-06 Acc= 1.00D-06 Lan= 0 ITN= 10 MaxIt= 64 E= -227.7558281520 DE= 8.87D-07 Acc= 1.00D-06 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.7724390347 ( 124) 0.8317479 ( 76)-0.2366624 ( 141) 0.2337354 ( 116)-0.1947951 ( 147) 0.1459286 ( 120) 0.1156955 ( 137)-0.1143576 ( 86)-0.1099742 ( 125)-0.1056833 ( 47)-0.0939021 ( 83)-0.0928404 ( 36) 0.0873108 ( 73) 0.0870068 ( 129)-0.0704185 ( 156)-0.0698089 ( 39)-0.0654576 ( 157) 0.0600632 ( 102)-0.0571322 ( 90)-0.0504810 ( 19)-0.0481008 ( 143) 0.0462193 ( 154) 0.0461744 ( 78) 0.0410942 ( 96) 0.0410889 ( 142)-0.0387858 ( 57)-0.0377835 ( 42) 0.0374969 ( 104)-0.0363066 ( 37) 0.0305904 ( 45) 0.0295206 ( 122)-0.0288366 ( 103) 0.0279657 ( 135) 0.0279203 ( 59)-0.0275338 ( 173) 0.0261407 ( 41)-0.0252839 ( 77) 0.0250791 ( 99) 0.0227494 ( 172)-0.0220294 ( 23) 0.0219906 ( 139)-0.0208149 ( 123)-0.0207617 ( 169) 0.0207396 ( 152) 0.0206580 ( 70)-0.0203336 ( 34)-0.0196237 ( 21) 0.0191623 ( 58)-0.0186451 ( 26) 0.0186183 ( 161) 0.0184476 ( ( 2) EIGENVALUE -227.7558276115 ( 135) 0.7772474 ( 40)-0.2583963 ( 93) 0.2332306 ( 149)-0.2033937 ( 107) 0.1899999 ( 158)-0.1852443 ( 140)-0.1540012 ( 113)-0.1504832 ( 74)-0.1221355 ( 75) 0.1146649 ( 175)-0.0791290 ( 165) 0.0785315 ( 98)-0.0774884 ( 163) 0.0716579 ( 56) 0.0685122 ( 136)-0.0636859 ( 69) 0.0592469 ( 43) 0.0592122 ( 131) 0.0513653 ( 87)-0.0491142 ( 126)-0.0483449 ( 24) 0.0480586 ( 130) 0.0439067 ( 109)-0.0413720 ( 95)-0.0408637 ( 115)-0.0392566 ( 133) 0.0368177 ( 35) 0.0367241 ( 134)-0.0364822 ( 29)-0.0362433 ( 150) 0.0358749 ( 160) 0.0356360 ( 151)-0.0352297 ( 155) 0.0342828 ( 14) 0.0327148 ( 170) 0.0325194 ( 117) 0.0324267 ( 94)-0.0320217 ( 114) 0.0296802 ( 63)-0.0293751 ( 71) 0.0293649 ( 62)-0.0293431 ( 27) 0.0281889 ( 15)-0.0279636 ( 146) 0.0278387 ( 124)-0.0274529 ( 53) 0.0265720 ( 128)-0.0260435 ( 141)-0.0252459 ( 162)-0.0251655 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.103297D+01 2 0.631000D-01 0.961637D+00 3 -0.226806D-01 0.409426D+00 0.199262D+00 4 0.392019D+00 -0.860274D-02 0.290617D-02 0.178139D+01 5 0.401699D-01 -0.183792D-01 0.128650D-02 0.111943D+00 0.151801D+00 6 -0.990514D-01 0.798207D-02 -0.321643D-02 -0.107158D-01 -0.814600D-02 6 6 0.187295D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 0.351700D+00 2 -0.630913D-01 0.169695D+01 3 0.226865D-01 -0.409420D+00 0.274020D+00 4 -0.392021D+00 0.860342D-02 -0.290655D-02 0.166064D+01 5 -0.401651D-01 0.183769D-01 -0.128952D-02 -0.111940D+00 0.131852D+00 6 0.990574D-01 -0.798068D-02 0.321463D-02 0.107182D-01 0.814167D-02 6 6 0.188484D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 -0.196838D-01 2 0.884360D+00 0.262338D-01 3 -0.204010D+00 -0.484998D-01 -0.169878D-02 4 0.163506D-01 0.205095D+00 0.363113D+00 -0.594868D-02 5 0.978286D-02 -0.153921D+00 -0.365339D-02 -0.197911D-01 -0.196667D-03 6 -0.144034D-01 0.880173D-02 0.427489D-01 0.125096D-02 -0.595611D-03 6 6 0.129408D-02 Density Matrix for State 1 1 2 3 4 5 1 0.103297D+01 2 0.631000D-01 0.961637D+00 3 -0.226806D-01 0.409426D+00 0.199262D+00 4 0.392019D+00 -0.860274D-02 0.290617D-02 0.178139D+01 5 0.401699D-01 -0.183792D-01 0.128650D-02 0.111943D+00 0.151801D+00 6 -0.990514D-01 0.798207D-02 -0.321643D-02 -0.107158D-01 -0.814600D-02 6 6 0.187295D+01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.692333D+00 2 0.436904D-05 0.132929D+01 3 0.293526D-05 0.261843D-05 0.236641D+00 4 -0.106839D-05 0.340891D-06 -0.192179D-06 0.172101D+01 5 0.240099D-05 -0.115658D-05 -0.151133D-05 0.153813D-05 0.141826D+00 6 0.301743D-05 0.692388D-06 -0.899719D-06 0.121422D-05 -0.216418D-05 6 6 0.187889D+01 MCSCF converged. Leave Link 510 at Wed Apr 1 13:20:02 2009, MaxMem= 157286400 cpu: 1.2 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 36 NBasis= 36 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 36 NOA= 21 NOB= 21 NVA= 15 NVB= 15 Leave Link 801 at Wed Apr 1 13:20:03 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Not using compressed storage, NAtomX= 12. Will process 12 centers per pass. Leave Link 1101 at Wed Apr 1 13:20:04 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l1003.exe) Gradient Difference/Derivative Coupling Calculation CP-MCSCF equations will not be solved NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 6 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 12. State 2 State 1 Energy difference= -0.0166114 Derivative Coupling -0.0012423686 0.0025177333 -0.0022259723 0.0649685428 0.0018737981 0.0150594383 0.0563578330 -0.0006615022 -0.0040543509 -0.0231876665 0.0375104079 -0.0030593345 -0.0320177867 -0.0506858284 0.0078502438 -0.0312507264 0.0541688506 -0.0046178891 -0.0295208387 -0.0501294296 -0.0111051099 -0.0010180890 0.0016486681 -0.0001769383 -0.0009343998 0.0014595498 0.0047026502 -0.0002556655 0.0000994192 -0.0006062863 -0.0012131422 0.0021699618 0.0030860100 -0.0006856926 0.0000283715 -0.0048524610 Unscaled Gradient Difference 0.0073406562 -0.0130352937 -0.0119099023 0.0983081123 -0.1039664535 -0.0499767874 -0.0388685626 -0.0206152309 0.0141055413 0.0296291129 0.0179865560 0.1038793037 -0.0407100232 -0.0232610758 0.0132929166 -0.0042915799 -0.0042024164 -0.0060845338 -0.0378355376 0.1375627760 -0.0578956159 -0.0034145588 -0.0023745088 -0.0013428564 -0.0034772707 0.0027365166 0.0037063551 0.0007329023 0.0003909379 -0.0009145532 -0.0081678800 0.0118796980 -0.0129645319 0.0007546291 -0.0031015054 0.0061046643 Gradient of iOther State -0.0018866056 0.0036850239 0.0040031449 0.0216399654 0.0251366677 0.0058972113 -0.0001021098 -0.0349815828 0.0027426457 0.0124960522 0.0291328410 0.0093813336 -0.0424463929 -0.0002853537 -0.0043609085 -0.0249364681 0.0005493371 0.0049814410 0.0258972144 -0.0192706645 -0.0200131841 0.0025293623 -0.0005870003 -0.0030166707 0.0050502751 -0.0009544952 -0.0040455836 -0.0003593471 0.0003177422 0.0023799288 0.0019952985 -0.0023777737 0.0031385901 0.0001227557 -0.0003647417 -0.0010879485 Gradient of iVec State. 0.0054540506 -0.0093502698 -0.0079067574 0.1199480776 -0.0788297858 -0.0440795761 -0.0389706724 -0.0555968137 0.0168481870 0.0421251651 0.0471193969 0.1132606372 -0.0831564161 -0.0235464295 0.0089320081 -0.0292280480 -0.0036530793 -0.0011030928 -0.0119383233 0.1182921115 -0.0779088000 -0.0008851965 -0.0029615091 -0.0043595272 0.0015730044 0.0017820214 -0.0003392285 0.0003735552 0.0007086802 0.0014653756 -0.0061725815 0.0095019243 -0.0098259418 0.0008773848 -0.0034662471 0.0050167158 The angle between DerCp and UGrDif has cos= 0.006 and it is: 1.564 rad or : 89.63 degrees. The length**2 of DerCp is:0.0208 and GrDif is:0.0641 But the length of DerCp is:0.1441 and GrDif is:0.2532 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.1441) and UGrDif(L=0.2532) is 89.63 degs Angle of Force (L=0.2709) and UGrDif(L=0.2532) is 18.62 degs Angle of Force (L=0.2709) and DerCp (L=0.1441) is 82.51 degs Angle of UGrDif(L=0.2532) and DerCp (L=0.1441) is 89.63 degs Angle of UGrDif(L=0.2532) and Force (L=0.0796) is 90.00 degs Angle of Dercpl(L=0.1441) and Force (L=0.0796) is 90.00 degs Projected Gradient of iVec State. -0.0016922756 0.0032672196 0.0046778236 0.0051961230 0.0260537422 0.0030335196 -0.0127492351 -0.0345586321 0.0035051422 0.0175218847 0.0201438878 0.0087420893 -0.0344433488 0.0118473527 -0.0063662652 -0.0175868846 -0.0120385038 0.0061384855 0.0332800435 -0.0093629212 -0.0166671133 0.0028114589 -0.0009408531 -0.0029578809 0.0053136562 -0.0013307922 -0.0051914293 -0.0003092245 0.0002894457 0.0025333454 0.0023848420 -0.0030389865 0.0025872325 0.0002729602 -0.0003309591 -0.0000349494 Projected Ivec Gradient: RMS= 0.01327 MAX= 0.03456 SCoeff= 0.1312261210379672 Scaled Projected Gradient of iVec State. -0.0007289897 0.0015566485 0.0031149334 0.0180967153 0.0124106278 -0.0035247404 -0.0178498058 -0.0372638889 0.0053561576 0.0214099982 0.0225041938 0.0223737674 -0.0397855672 0.0087948920 -0.0046218873 -0.0181500520 -0.0125899706 0.0053400357 0.0283150326 0.0086889083 -0.0242645304 0.0023633795 -0.0012524506 -0.0031340988 0.0048573475 -0.0009716898 -0.0047050587 -0.0002130486 0.0003407470 0.0024133322 0.0013130028 -0.0014800598 0.0008859473 0.0003719872 -0.0007379576 0.0007661420 Leave Link 1003 at Wed Apr 1 13:20:07 2009, MaxMem= 157286400 cpu: 1.7 (Enter /apps/gaussian/g03_e01/g03/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000728990 -0.001556649 -0.003114933 2 6 -0.018096715 -0.012410628 0.003524740 3 6 0.017849806 0.037263889 -0.005356158 4 6 -0.021409998 -0.022504194 -0.022373767 5 6 0.039785567 -0.008794892 0.004621887 6 6 0.018150052 0.012589971 -0.005340036 7 6 -0.028315033 -0.008688908 0.024264530 8 1 -0.002363380 0.001252451 0.003134099 9 1 -0.004857347 0.000971690 0.004705059 10 1 0.000213049 -0.000340747 -0.002413332 11 1 -0.001313003 0.001480060 -0.000885947 12 1 -0.000371987 0.000737958 -0.000766142 ------------------------------------------------------------------- Cartesian Forces: Max 0.039785567 RMS 0.014383221 Leave Link 716 at Wed Apr 1 13:20:08 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.046208308 RMS 0.010330516 Search for a local minimum. Step number 34 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 Eigenvalues --- 0.01476 0.01885 0.02068 0.02271 0.02384 Eigenvalues --- 0.02625 0.03978 0.05479 0.06053 0.13863 Eigenvalues --- 0.14918 0.15317 0.15576 0.15840 0.16311 Eigenvalues --- 0.19547 0.22722 0.34365 0.34436 0.35043 Eigenvalues --- 0.36511 0.36566 0.36614 0.38162 0.40421 Eigenvalues --- 0.44942 0.63797 0.74808 0.99474 3.35336 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 Angle between quadratic step and forces= 78.99 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02275951 RMS(Int)= 0.00070851 Iteration 2 RMS(Cart)= 0.00064810 RMS(Int)= 0.00036910 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00036910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05562 0.00047 0.00000 0.00325 0.00325 2.05887 R2 2.80792 -0.01550 0.00000 -0.03081 -0.03086 2.77706 R3 2.91401 -0.03721 0.00000 -0.01668 -0.01681 2.89720 R4 2.70870 -0.02112 0.00000 -0.02075 -0.02071 2.68799 R5 2.90750 -0.04621 0.00000 -0.03087 -0.03073 2.87677 R6 2.04722 -0.00076 0.00000 -0.00136 -0.00136 2.04586 R7 2.86621 -0.02637 0.00000 -0.02130 -0.02119 2.84501 R8 2.05628 -0.00156 0.00000 0.00069 0.00069 2.05697 R9 2.68071 -0.02293 0.00000 -0.01330 -0.01340 2.66731 R10 2.03978 0.00270 0.00000 0.00032 0.00032 2.04010 R11 2.04456 -0.00039 0.00000 -0.00088 -0.00088 2.04369 R12 2.05496 -0.00111 0.00000 -0.00086 -0.00086 2.05410 A1 2.06644 0.00497 0.00000 0.00764 0.00729 2.07374 A2 2.02264 0.00377 0.00000 -0.01645 -0.01699 2.00565 A3 2.15342 -0.00942 0.00000 0.02220 0.02193 2.17535 A4 1.99672 0.00097 0.00000 0.00222 0.00158 1.99830 A5 2.16718 -0.00043 0.00000 0.01687 0.01565 2.18283 A6 2.10334 -0.00024 0.00000 -0.00480 -0.00614 2.09720 A7 1.37525 0.00337 0.00000 0.00159 0.00108 1.37633 A8 2.05776 -0.00344 0.00000 -0.01016 -0.01029 2.04747 A9 2.04238 -0.00036 0.00000 -0.01294 -0.01301 2.02937 A10 2.00257 0.00017 0.00000 0.00447 0.00426 2.00683 A11 2.06493 0.00276 0.00000 -0.01331 -0.01360 2.05133 A12 2.18673 -0.00295 0.00000 0.01717 0.01707 2.20380 A13 1.96901 0.00061 0.00000 -0.00772 -0.00750 1.96151 A14 2.15275 -0.00028 0.00000 0.00346 0.00332 2.15607 A15 2.15767 -0.00027 0.00000 0.00308 0.00293 2.16060 A16 2.08786 -0.00212 0.00000 0.02557 0.02582 2.11368 A17 2.05779 0.00037 0.00000 -0.00647 -0.00688 2.05091 A18 2.08033 0.00171 0.00000 -0.00938 -0.00966 2.07067 D1 -2.19200 0.00118 0.00000 0.01330 0.01380 -2.17820 D2 -0.18868 0.00234 0.00000 -0.00083 -0.00057 -0.18924 D3 1.26498 0.00298 0.00000 -0.03416 -0.03412 1.23086 D4 -3.01488 0.00413 0.00000 -0.04829 -0.04849 -3.06337 D5 2.73557 -0.00138 0.00000 -0.02357 -0.02335 2.71222 D6 -0.16353 -0.00083 0.00000 -0.06039 -0.05992 -0.22345 D7 -0.71417 -0.00286 0.00000 0.02658 0.02662 -0.68755 D8 2.66991 -0.00231 0.00000 -0.01023 -0.00995 2.65996 D9 0.07192 0.00127 0.00000 0.01218 0.01231 0.08424 D10 3.12333 0.00197 0.00000 -0.00175 -0.00136 3.12197 D11 -2.87888 -0.00051 0.00000 -0.07172 -0.07231 -2.95119 D12 0.17252 0.00019 0.00000 -0.08565 -0.08598 0.08654 D13 0.86416 -0.00247 0.00000 -0.00990 -0.00994 0.85422 D14 -2.63694 -0.00221 0.00000 0.01742 0.01748 -2.61946 D15 -2.46058 -0.00080 0.00000 0.07320 0.07272 -2.38785 D16 0.32151 -0.00054 0.00000 0.10052 0.10014 0.42165 D17 -1.32234 -0.00413 0.00000 0.01868 0.01836 -1.30398 D18 2.18341 -0.00411 0.00000 -0.00971 -0.01005 2.17336 D19 2.94060 -0.00185 0.00000 0.02968 0.02963 2.97023 D20 0.16316 -0.00183 0.00000 0.00129 0.00122 0.16438 D21 -0.14702 0.00327 0.00000 -0.01798 -0.01792 -0.16494 D22 3.08505 0.00257 0.00000 -0.00403 -0.00422 3.08083 D23 2.73260 0.00364 0.00000 0.01675 0.01724 2.74984 D24 -0.31851 0.00294 0.00000 0.03070 0.03093 -0.28758 Item Value Threshold Converged? Maximum Force 0.046208 0.000450 NO RMS Force 0.010331 0.000300 NO Maximum Displacement 0.077545 0.001800 NO RMS Displacement 0.022864 0.001200 NO Predicted change in Energy=-1.553780D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 1 13:20:09 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 0.260316 2.089477 -0.832193 2 6 0 0.161847 1.181806 -0.237663 3 6 0 -0.079169 -1.403216 0.042437 4 6 0 1.276451 0.780140 0.631773 5 6 0 -1.262974 0.623984 -0.141678 6 6 0 -1.344769 -0.759396 0.126359 7 6 0 1.092926 -0.462178 -0.198616 8 1 0 2.220957 1.306959 0.508475 9 1 0 -2.070955 1.259459 -0.471554 10 1 0 -2.275650 -1.288952 0.276744 11 1 0 1.946241 -0.853247 -0.746750 12 1 0 0.074779 -2.474836 0.042665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089508 0.000000 3 C 3.616509 2.611300 0.000000 4 C 2.211355 1.469558 2.636678 0.000000 5 C 2.223711 1.533131 2.354747 2.659190 0.000000 6 C 3.407520 2.484083 1.422424 3.081625 1.411480 7 C 2.757825 1.889740 1.522323 1.505517 2.594851 8 H 2.500768 2.193701 3.585083 1.088500 3.609284 9 H 2.500762 2.246361 3.364705 3.556994 1.079574 10 H 4.367453 3.508654 2.211896 4.126089 2.204522 11 H 3.392531 2.754029 2.242225 2.239843 3.584325 12 H 4.651103 3.668405 1.082622 3.519366 3.380274 6 7 8 9 10 6 C 0.000000 7 C 2.477157 0.000000 8 H 4.138869 2.214108 0.000000 9 H 2.227245 3.612294 4.402638 0.000000 10 H 1.081473 3.500975 5.197300 2.663879 0.000000 11 H 3.406153 1.086984 2.513473 4.547211 4.365976 12 H 2.228196 2.268399 4.373218 4.337460 2.643034 11 12 11 H 0.000000 12 H 2.599058 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): 6.5176715 4.5973318 2.9352480 Leave Link 202 at Wed Apr 1 13:20:11 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 199.6623479466 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 13:20:12 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 2.021D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Wed Apr 1 13:20:13 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 1 13:20:14 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= -228.060276960696 Leave Link 401 at Wed Apr 1 13:20:16 2009, MaxMem= 157286400 cpu: 0.2 (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 13:20:18 2009, MaxMem= 157286400 cpu: 1.5 (Enter /apps/gaussian/g03_e01/g03/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. 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-06 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. State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000130 CU -0.000119 UV -0.000320 TOTAL -227.757485 ITN= 1 MaxIt= 64 E= -227.7569167694 DE=-2.28D+02 Acc= 1.00D-06 Lan= 0 ITN= 2 MaxIt= 64 E= -227.7575240575 DE=-6.07D-04 Acc= 1.00D-06 Lan= 0 ITN= 3 MaxIt= 64 E= -227.7577377829 DE=-2.14D-04 Acc= 1.00D-06 Lan= 0 ITN= 4 MaxIt= 64 E= -227.7577758406 DE=-3.81D-05 Acc= 1.00D-06 Lan= 0 ITN= 5 MaxIt= 64 E= -227.7577706349 DE= 5.21D-06 Acc= 1.00D-06 Lan= 0 ITN= 6 MaxIt= 64 E= -227.7577631070 DE= 7.53D-06 Acc= 1.00D-06 Lan= 0 ITN= 7 MaxIt= 64 E= -227.7577572974 DE= 5.81D-06 Acc= 1.00D-06 Lan= 0 ITN= 8 MaxIt= 64 E= -227.7577534900 DE= 3.81D-06 Acc= 1.00D-06 Lan= 0 ITN= 9 MaxIt= 64 E= -227.7577511499 DE= 2.34D-06 Acc= 1.00D-06 Lan= 0 ITN= 10 MaxIt= 64 E= -227.7577497589 DE= 1.39D-06 Acc= 1.00D-06 Lan= 0 ITN= 11 MaxIt= 64 E= -227.7577489488 DE= 8.10D-07 Acc= 1.00D-06 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.7747644818 ( 124) 0.8378400 ( 76)-0.2332817 ( 141) 0.2327407 ( 116)-0.1929021 ( 147) 0.1442657 ( 137)-0.1124596 ( 120) 0.1123919 ( 86)-0.1064953 ( 125)-0.1033838 ( 47)-0.0916349 ( 83)-0.0908173 ( 36) 0.0852474 ( 73) 0.0820869 ( 129)-0.0684486 ( 156)-0.0684031 ( 39)-0.0647404 ( 157) 0.0597785 ( 102)-0.0568261 ( 90)-0.0478775 ( 19)-0.0473561 ( 154) 0.0444375 ( 143) 0.0444051 ( 96) 0.0397768 ( 78) 0.0391879 ( 142)-0.0375855 ( 42) 0.0367681 ( 57)-0.0356324 ( 104)-0.0348279 ( 135) 0.0334300 ( 37) 0.0291129 ( 45) 0.0279135 ( 122)-0.0277134 ( 103) 0.0266536 ( 173) 0.0261656 ( 59)-0.0257808 ( 41)-0.0243345 ( 77) 0.0242261 ( 99) 0.0217894 ( 23) 0.0216313 ( 172)-0.0208099 ( 152) 0.0201621 ( 139)-0.0200565 ( 169) 0.0200412 ( 123)-0.0199610 ( 70)-0.0190917 ( 161) 0.0185997 ( 34)-0.0183895 ( 26) 0.0180604 ( 58)-0.0179967 ( 21) 0.0179848 ( ( 2) EIGENVALUE -227.7577484839 ( 135) 0.7891233 ( 40)-0.2534125 ( 93) 0.2269037 ( 149)-0.2011602 ( 107) 0.1848332 ( 158)-0.1807629 ( 140)-0.1499201 ( 113)-0.1422983 ( 74)-0.1203574 ( 75) 0.1112522 ( 175)-0.0801747 ( 98)-0.0758409 ( 165) 0.0752863 ( 163) 0.0711337 ( 56) 0.0662083 ( 136)-0.0629436 ( 43) 0.0562419 ( 69) 0.0562073 ( 131) 0.0493592 ( 87)-0.0477453 ( 24) 0.0470132 ( 126)-0.0449677 ( 130) 0.0424934 ( 109)-0.0390679 ( 95)-0.0385125 ( 35) 0.0364977 ( 115)-0.0364324 ( 29)-0.0359018 ( 134)-0.0358575 ( 160) 0.0354867 ( 133) 0.0350190 ( 150) 0.0349944 ( 151)-0.0343832 ( 155) 0.0329655 ( 124)-0.0326126 ( 170) 0.0316782 ( 117) 0.0312967 ( 14) 0.0312244 ( 94)-0.0307604 ( 141)-0.0302178 ( 62)-0.0291991 ( 76)-0.0291020 ( 15)-0.0286074 ( 114) 0.0282066 ( 63)-0.0276577 ( 71) 0.0272985 ( 146) 0.0271595 ( 27) 0.0269809 ( 53) 0.0254428 ( 128)-0.0253021 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.103167D+01 2 0.766269D-01 0.961232D+00 3 -0.286465D-01 0.410065D+00 0.190985D+00 4 0.389817D+00 -0.116476D-01 0.397000D-02 0.179209D+01 5 0.371520D-01 -0.221824D-01 0.111171D-03 0.108692D+00 0.145611D+00 6 -0.996919D-01 0.937121D-02 -0.122706D-02 -0.114045D-01 -0.732934D-02 6 6 0.187841D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 0.333832D+00 2 -0.766244D-01 0.171172D+01 3 0.286513D-01 -0.410063D+00 0.259377D+00 4 -0.389816D+00 0.116490D-01 -0.396927D-02 0.167895D+01 5 -0.371470D-01 0.221817D-01 -0.112783D-03 -0.108689D+00 0.125011D+00 6 0.996975D-01 -0.937014D-02 0.122372D-02 0.114082D-01 0.732614D-02 6 6 0.189111D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 -0.237472D-01 2 0.905329D+00 0.317528D-01 3 -0.204468D+00 -0.582688D-01 -0.229543D-02 4 0.228107D-01 0.200709D+00 0.357256D+00 -0.683170D-02 5 0.112441D-01 -0.147716D+00 -0.409834D-02 -0.189541D-01 -0.533311D-03 6 -0.149178D-01 0.691319D-02 0.396246D-01 0.219071D-02 -0.103943D-02 6 6 0.165480D-02 Density Matrix for State 1 1 2 3 4 5 1 0.103167D+01 2 0.766269D-01 0.961232D+00 3 -0.286465D-01 0.410065D+00 0.190985D+00 4 0.389817D+00 -0.116476D-01 0.397000D-02 0.179209D+01 5 0.371520D-01 -0.221824D-01 0.111171D-03 0.108692D+00 0.145611D+00 6 -0.996919D-01 0.937121D-02 -0.122706D-02 -0.114045D-01 -0.732934D-02 6 6 0.187841D+01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.682753D+00 2 0.121021D-05 0.133648D+01 3 0.237570D-05 0.137131D-05 0.225181D+00 4 0.633167D-06 0.682526D-06 0.368518D-06 0.173552D+01 5 0.249848D-05 -0.352181D-06 -0.805764D-06 0.181889D-05 0.135311D+00 6 0.278835D-05 0.535982D-06 -0.166856D-05 0.182498D-05 -0.159801D-05 6 6 0.188476D+01 MCSCF converged. Leave Link 510 at Wed Apr 1 13:20:21 2009, MaxMem= 157286400 cpu: 1.2 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 36 NBasis= 36 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 36 NOA= 21 NOB= 21 NVA= 15 NVB= 15 Leave Link 801 at Wed Apr 1 13:20:22 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Not using compressed storage, NAtomX= 12. Will process 12 centers per pass. Leave Link 1101 at Wed Apr 1 13:20:24 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1003.exe) Gradient Difference/Derivative Coupling Calculation CP-MCSCF equations will not be solved NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 6 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 12. State 2 State 1 Energy difference= -0.0170160 Derivative Coupling -0.0011748167 0.0025211638 -0.0024034854 0.0685373865 0.0014986926 0.0155810087 0.0570601175 -0.0000578654 -0.0043833704 -0.0244283336 0.0391318559 -0.0029956921 -0.0337036777 -0.0516903885 0.0079514791 -0.0318208202 0.0549992535 -0.0043786032 -0.0302763071 -0.0517865295 -0.0118590978 -0.0011272950 0.0018633441 -0.0001734966 -0.0010413383 0.0014192523 0.0048499038 -0.0002381945 0.0000880894 -0.0007567864 -0.0012117464 0.0021426372 0.0034459061 -0.0005749745 -0.0001295054 -0.0048777659 Unscaled Gradient Difference 0.0074681214 -0.0136822392 -0.0122919898 0.0977870809 -0.1043141155 -0.0532294727 -0.0403084343 -0.0210127336 0.0144959990 0.0325017123 0.0177006992 0.1093153183 -0.0412529977 -0.0218521653 0.0131038696 -0.0040178447 -0.0072303221 -0.0065785128 -0.0375765451 0.1402734212 -0.0592824725 -0.0034710707 -0.0025017496 -0.0017361776 -0.0037667931 0.0028623128 0.0037185673 0.0007581959 0.0004204178 -0.0008715336 -0.0088295413 0.0125156244 -0.0134380924 0.0007081163 -0.0031791501 0.0067944974 Gradient of iOther State -0.0030929455 0.0046839021 0.0021240242 0.0278111790 0.0183764806 0.0198348520 -0.0002635900 -0.0258475191 -0.0021928103 0.0030959247 0.0266779758 -0.0027929535 -0.0374869210 -0.0088406916 -0.0058830944 -0.0171119189 0.0050931193 0.0038028236 0.0155105402 -0.0185003599 -0.0115829224 0.0028256103 -0.0005012952 -0.0044769374 0.0058011619 0.0007256470 -0.0039600342 -0.0001718891 0.0002872381 0.0017118597 0.0017196477 -0.0023340314 0.0031191014 0.0013632007 0.0001795341 0.0002960914 Gradient of iVec State. 0.0043751760 -0.0089983371 -0.0101679657 0.1255982599 -0.0859376349 -0.0333946207 -0.0405720243 -0.0468602527 0.0123031887 0.0355976370 0.0443786750 0.1065223648 -0.0787399187 -0.0306928569 0.0072207751 -0.0211297636 -0.0021372028 -0.0027756893 -0.0220660049 0.1217730614 -0.0708653949 -0.0006454604 -0.0030030448 -0.0062131150 0.0020343688 0.0035879598 -0.0002414669 0.0005863068 0.0007076559 0.0008403260 -0.0071098936 0.0101815931 -0.0103189910 0.0020713169 -0.0029996160 0.0070905887 The angle between DerCp and UGrDif has cos=-0.004 and it is: 1.575 rad or : 90.22 degrees. The length**2 of DerCp is:0.0221 and GrDif is:0.0669 But the length of DerCp is:0.1487 and GrDif is:0.2586 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.1487) and UGrDif(L=0.2586) is 90.22 degs Angle of Force (L=0.2673) and UGrDif(L=0.2586) is 16.27 degs Angle of Force (L=0.2673) and DerCp (L=0.1487) is 81.08 degs Angle of UGrDif(L=0.2586) and DerCp (L=0.1487) is 90.22 degs Angle of UGrDif(L=0.2586) and Force (L=0.0617) is 90.00 degs Angle of Dercpl(L=0.1487) and Force (L=0.0617) is 90.00 degs Projected Gradient of iVec State. -0.0027045127 0.0038670891 0.0027215230 0.0089655990 0.0172030898 0.0150109201 -0.0168237756 -0.0259812909 -0.0008391294 0.0102946260 0.0156452737 -0.0011568948 -0.0281706157 0.0057436565 -0.0080569167 -0.0080662623 -0.0106428072 0.0050044298 0.0238757494 -0.0027291477 -0.0086250068 0.0031222592 -0.0010505591 -0.0044398775 0.0060711836 0.0003413866 -0.0053164950 -0.0000985406 0.0002651241 0.0019214408 0.0020020584 -0.0028555444 0.0020403242 0.0015322311 0.0001937295 0.0017356822 Projected Ivec Gradient: RMS= 0.01029 MAX= 0.02817 SCoeff= 0.1316107876571704 Scaled Projected Gradient of iVec State. -0.0017216273 0.0020663588 0.0011037646 0.0218354338 0.0034742269 0.0080053472 -0.0221288003 -0.0287467933 0.0010687005 0.0145722020 0.0179748767 0.0132301803 -0.0335999552 0.0028676758 -0.0063323061 -0.0085950540 -0.0115943956 0.0041386266 0.0189302707 0.0157323478 -0.0164272197 0.0026654289 -0.0013798164 -0.0046683772 0.0055754330 0.0007180979 -0.0048270914 0.0000012462 0.0003204556 0.0018067376 0.0008399955 -0.0012083532 0.0002717263 0.0016254268 -0.0002246809 0.0026299114 Leave Link 1003 at Wed Apr 1 13:20:27 2009, MaxMem= 157286400 cpu: 1.7 (Enter /apps/gaussian/g03_e01/g03/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001721627 -0.002066359 -0.001103765 2 6 -0.021835434 -0.003474227 -0.008005347 3 6 0.022128800 0.028746793 -0.001068700 4 6 -0.014572202 -0.017974877 -0.013230180 5 6 0.033599955 -0.002867676 0.006332306 6 6 0.008595054 0.011594396 -0.004138627 7 6 -0.018930271 -0.015732348 0.016427220 8 1 -0.002665429 0.001379816 0.004668377 9 1 -0.005575433 -0.000718098 0.004827091 10 1 -0.000001246 -0.000320456 -0.001806738 11 1 -0.000839995 0.001208353 -0.000271726 12 1 -0.001625427 0.000224681 -0.002629911 ------------------------------------------------------------------- Cartesian Forces: Max 0.033599955 RMS 0.011747846 Leave Link 716 at Wed Apr 1 13:20:28 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.038470564 RMS 0.008129913 Search for a local minimum. Step number 35 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 32 33 34 35 Eigenvalues --- 0.01673 0.01860 0.02083 0.02250 0.02350 Eigenvalues --- 0.02618 0.03918 0.05826 0.06177 0.13950 Eigenvalues --- 0.15151 0.15711 0.15887 0.15975 0.16471 Eigenvalues --- 0.19727 0.23140 0.34365 0.34451 0.35004 Eigenvalues --- 0.36522 0.36565 0.36617 0.38470 0.40682 Eigenvalues --- 0.46081 0.62791 0.72818 1.00445 2.33680 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 Angle between quadratic step and forces= 67.40 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01045375 RMS(Int)= 0.00013242 Iteration 2 RMS(Cart)= 0.00014647 RMS(Int)= 0.00006350 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05887 -0.00090 0.00000 0.00078 0.00078 2.05965 R2 2.77706 -0.00314 0.00000 -0.01907 -0.01910 2.75796 R3 2.89720 -0.02998 0.00000 -0.01932 -0.01931 2.87788 R4 2.68799 -0.00956 0.00000 -0.00141 -0.00141 2.68658 R5 2.87677 -0.03847 0.00000 -0.02660 -0.02661 2.85016 R6 2.04586 -0.00046 0.00000 -0.00087 -0.00087 2.04499 R7 2.84501 -0.01568 0.00000 -0.01682 -0.01680 2.82821 R8 2.05697 -0.00204 0.00000 0.00039 0.00039 2.05736 R9 2.66731 -0.01593 0.00000 -0.01592 -0.01590 2.65140 R10 2.04010 0.00225 0.00000 0.00054 0.00054 2.04064 R11 2.04369 -0.00009 0.00000 -0.00044 -0.00044 2.04325 R12 2.05410 -0.00092 0.00000 -0.00028 -0.00028 2.05383 A1 2.07374 0.00494 0.00000 0.00313 0.00317 2.07690 A2 2.00565 0.00629 0.00000 -0.00560 -0.00559 2.00006 A3 2.17535 -0.01192 0.00000 0.00388 0.00382 2.17916 A4 1.99830 0.00115 0.00000 0.00024 0.00007 1.99837 A5 2.18283 -0.00156 0.00000 0.00231 0.00217 2.18500 A6 2.09720 0.00057 0.00000 0.00043 0.00028 2.09748 A7 1.37633 0.00749 0.00000 0.00377 0.00369 1.38002 A8 2.04747 -0.00340 0.00000 -0.00082 -0.00077 2.04670 A9 2.02937 -0.00078 0.00000 -0.00329 -0.00332 2.02606 A10 2.00683 0.00017 0.00000 0.00253 0.00248 2.00931 A11 2.05133 0.00433 0.00000 -0.00507 -0.00515 2.04618 A12 2.20380 -0.00448 0.00000 0.00643 0.00638 2.21018 A13 1.96151 0.00298 0.00000 -0.00396 -0.00398 1.95753 A14 2.15607 -0.00128 0.00000 0.00027 0.00024 2.15631 A15 2.16060 -0.00151 0.00000 0.00238 0.00234 2.16294 A16 2.11368 -0.00503 0.00000 0.01526 0.01517 2.12885 A17 2.05091 0.00189 0.00000 -0.00022 -0.00037 2.05053 A18 2.07067 0.00330 0.00000 -0.00617 -0.00636 2.06432 D1 -2.17820 0.00087 0.00000 -0.00062 -0.00054 -2.17874 D2 -0.18924 0.00352 0.00000 -0.00254 -0.00252 -0.19176 D3 1.23086 0.00294 0.00000 -0.00628 -0.00621 1.22465 D4 -3.06337 0.00559 0.00000 -0.00819 -0.00819 -3.07156 D5 2.71222 0.00010 0.00000 -0.00779 -0.00776 2.70446 D6 -0.22345 0.00064 0.00000 -0.02724 -0.02716 -0.25061 D7 -0.68755 -0.00195 0.00000 -0.00120 -0.00118 -0.68873 D8 2.65996 -0.00142 0.00000 -0.02065 -0.02058 2.63938 D9 0.08424 0.00044 0.00000 0.01841 0.01841 0.10264 D10 3.12197 0.00244 0.00000 0.00491 0.00494 3.12691 D11 -2.95119 -0.00128 0.00000 -0.01401 -0.01404 -2.96523 D12 0.08654 0.00072 0.00000 -0.02752 -0.02751 0.05903 D13 0.85422 -0.00466 0.00000 -0.02610 -0.02614 0.82808 D14 -2.61946 -0.00342 0.00000 0.00238 0.00244 -2.61702 D15 -2.38785 -0.00317 0.00000 0.00471 0.00466 -2.38320 D16 0.42165 -0.00193 0.00000 0.03320 0.03324 0.45489 D17 -1.30398 -0.00257 0.00000 0.01532 0.01535 -1.28863 D18 2.17336 -0.00354 0.00000 -0.01464 -0.01460 2.15876 D19 2.97023 -0.00217 0.00000 0.01458 0.01459 2.98482 D20 0.16438 -0.00313 0.00000 -0.01538 -0.01536 0.14903 D21 -0.16494 0.00440 0.00000 -0.00660 -0.00661 -0.17155 D22 3.08083 0.00238 0.00000 0.00709 0.00707 3.08790 D23 2.74984 0.00509 0.00000 0.01319 0.01327 2.76311 D24 -0.28758 0.00307 0.00000 0.02688 0.02695 -0.26063 Item Value Threshold Converged? Maximum Force 0.038471 0.000450 NO RMS Force 0.008130 0.000300 NO Maximum Displacement 0.026739 0.001800 NO RMS Displacement 0.010501 0.001200 NO Predicted change in Energy=-1.076264D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 1 13:20:29 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.255382 2.077002 -0.837046 2 6 0 0.160325 1.173469 -0.234953 3 6 0 -0.076516 -1.398633 0.033645 4 6 0 1.268688 0.778907 0.628670 5 6 0 -1.255316 0.619779 -0.141973 6 6 0 -1.340947 -0.755097 0.124427 7 6 0 1.086720 -0.463859 -0.185154 8 1 0 2.214037 1.302769 0.497652 9 1 0 -2.060614 1.266383 -0.457404 10 1 0 -2.272413 -1.285336 0.266915 11 1 0 1.940097 -0.846102 -0.739097 12 1 0 0.080556 -2.469282 0.044318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089919 0.000000 3 C 3.598374 2.596911 0.000000 4 C 2.204578 1.459449 2.627795 0.000000 5 C 2.211070 1.522910 2.344014 2.643824 0.000000 6 C 3.390203 2.470291 1.421677 3.068815 1.403063 7 C 2.751737 1.881895 1.508242 1.496625 2.580943 8 H 2.493429 2.184299 3.572046 1.088707 3.593328 9 H 2.482955 2.233985 3.358585 3.535738 1.079861 10 H 4.348999 3.495112 2.211158 4.114774 2.197985 11 H 3.375262 2.738689 2.229159 2.227606 3.565954 12 H 4.634228 3.654311 1.082162 3.507686 3.370691 6 7 8 9 10 6 C 0.000000 7 C 2.464594 0.000000 8 H 4.124563 2.204097 0.000000 9 H 2.223248 3.601884 4.380194 0.000000 10 H 1.081243 3.487544 5.184570 2.660971 0.000000 11 H 3.393995 1.086837 2.494442 4.532950 4.353186 12 H 2.228345 2.255382 4.357250 4.334920 2.643434 11 12 11 H 0.000000 12 H 2.589661 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): 6.5787753 4.6458695 2.9609559 Leave Link 202 at Wed Apr 1 13:20:30 2009, MaxMem= 157286400 cpu: 0.0 (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 200.5849981132 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 13:20:31 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.990D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Wed Apr 1 13:20:33 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 1 13:20:34 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69D-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= -228.065880088487 Leave Link 401 at Wed Apr 1 13:20:35 2009, MaxMem= 157286400 cpu: 0.2 (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 13:20:38 2009, MaxMem= 157286400 cpu: 1.5 (Enter /apps/gaussian/g03_e01/g03/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. 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-06 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. State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000023 CU -0.000038 UV -0.000072 TOTAL -227.760872 ITN= 1 MaxIt= 64 E= -227.7607375786 DE=-2.28D+02 Acc= 1.00D-06 Lan= 0 ITN= 2 MaxIt= 64 E= -227.7609183196 DE=-1.81D-04 Acc= 1.00D-06 Lan= 0 ITN= 3 MaxIt= 64 E= -227.7609313733 DE=-1.31D-05 Acc= 1.00D-06 Lan= 0 ITN= 4 MaxIt= 64 E= -227.7609265664 DE= 4.81D-06 Acc= 1.00D-06 Lan= 0 ITN= 5 MaxIt= 64 E= -227.7609218079 DE= 4.76D-06 Acc= 1.00D-06 Lan= 0 ITN= 6 MaxIt= 64 E= -227.7609185346 DE= 3.27D-06 Acc= 1.00D-06 Lan= 0 ITN= 7 MaxIt= 64 E= -227.7609164985 DE= 2.04D-06 Acc= 1.00D-06 Lan= 0 ITN= 8 MaxIt= 64 E= -227.7609152753 DE= 1.22D-06 Acc= 1.00D-06 Lan= 0 ITN= 9 MaxIt= 64 E= -227.7609145538 DE= 7.21D-07 Acc= 1.00D-06 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.7759608314 ( 124) 0.8405951 ( 141) 0.2314964 ( 76)-0.2284143 ( 116)-0.1898103 ( 147) 0.1454290 ( 120) 0.1115729 ( 137)-0.1093043 ( 86)-0.1032738 ( 125)-0.1021095 ( 47)-0.0903218 ( 83)-0.0884711 ( 36) 0.0843816 ( 73) 0.0805546 ( 156)-0.0690259 ( 129)-0.0662719 ( 39)-0.0645218 ( 157) 0.0594994 ( 102)-0.0576699 ( 135)-0.0498490 ( 19)-0.0477013 ( 90)-0.0455822 ( 143) 0.0445182 ( 154) 0.0444512 ( 96) 0.0390946 ( 78) 0.0377192 ( 142)-0.0368248 ( 42) 0.0367291 ( 104)-0.0338546 ( 57)-0.0329518 ( 93)-0.0295301 ( 37) 0.0276688 ( 45) 0.0269719 ( 74) 0.0267720 ( 173) 0.0267117 ( 122)-0.0262845 ( 103) 0.0248048 ( 59)-0.0245116 ( 41)-0.0241268 ( 77) 0.0239747 ( 23) 0.0213430 ( 99) 0.0209370 ( 172)-0.0208747 ( 169) 0.0205471 ( 123)-0.0198636 ( 139)-0.0198578 ( 152) 0.0197591 ( 161) 0.0193605 ( 34)-0.0179519 ( 26) 0.0178984 ( 21) 0.0177984 ( ( 2) EIGENVALUE -227.7609141328 ( 135) 0.7967107 ( 40)-0.2518077 ( 93) 0.2214978 ( 149)-0.1970393 ( 107) 0.1812090 ( 158)-0.1770576 ( 140)-0.1469443 ( 113)-0.1361242 ( 74)-0.1160968 ( 75) 0.1096923 ( 175)-0.0807957 ( 98)-0.0744636 ( 165) 0.0730930 ( 163) 0.0705599 ( 56) 0.0641934 ( 136)-0.0625033 ( 43) 0.0545740 ( 69) 0.0541816 ( 124) 0.0512878 ( 131) 0.0479389 ( 24) 0.0461369 ( 87)-0.0453565 ( 76)-0.0440451 ( 126)-0.0424525 ( 130) 0.0418079 ( 109)-0.0374088 ( 95)-0.0362291 ( 115)-0.0361302 ( 134)-0.0359217 ( 29)-0.0358306 ( 160) 0.0356467 ( 35) 0.0354319 ( 151)-0.0347624 ( 150) 0.0341836 ( 133) 0.0337363 ( 155) 0.0310761 ( 170) 0.0308714 ( 14) 0.0304332 ( 117) 0.0300513 ( 94)-0.0297190 ( 15)-0.0293761 ( 62)-0.0286960 ( 114) 0.0269489 ( 146) 0.0267228 ( 63)-0.0265867 ( 71) 0.0258242 ( 27) 0.0257762 ( 162)-0.0255617 ( 3)-0.0254020 ( 53) 0.0244166 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.102849D+01 2 -0.106719D+00 0.963964D+00 3 0.140852D-01 0.409231D+00 0.186524D+00 4 0.377245D+00 -0.440848D-01 -0.543234D-01 0.179712D+01 5 0.337277D-01 0.438382D-02 0.193169D-02 0.110371D+00 0.142433D+00 6 -0.967204D-01 0.733785D-02 -0.875372D-02 -0.117960D-01 -0.656747D-02 6 6 0.188147D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 0.325269D+00 2 0.106697D+00 0.172338D+01 3 -0.140833D-01 -0.409228D+00 0.246765D+00 4 -0.377241D+00 0.440902D-01 0.543299D-01 0.168817D+01 5 -0.337242D-01 -0.438071D-02 -0.193114D-02 -0.110368D+00 0.120969D+00 6 0.967252D-01 -0.733811D-02 0.874806D-02 0.117993D-01 0.656574D-02 6 6 0.189545D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 0.489939D-01 2 0.919179D+00 -0.465498D-01 3 -0.201975D+00 0.254338D-01 -0.616617D-02 4 0.884254D-01 0.194321D+00 0.352041D+00 0.184420D-02 5 0.170447D-01 -0.146052D+00 -0.364757D-02 -0.189198D-02 0.198552D-02 6 -0.329064D-01 0.506213D-02 0.365167D-01 -0.115686D-03 -0.254916D-02 6 6 -0.107658D-03 Density Matrix for State 1 1 2 3 4 5 1 0.102849D+01 2 -0.106719D+00 0.963964D+00 3 0.140852D-01 0.409231D+00 0.186524D+00 4 0.377245D+00 -0.440848D-01 -0.543234D-01 0.179712D+01 5 0.337277D-01 0.438382D-02 0.193169D-02 0.110371D+00 0.142433D+00 6 -0.967204D-01 0.733785D-02 -0.875372D-02 -0.117960D-01 -0.656747D-02 6 6 0.188147D+01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.676878D+00 2 -0.112080D-04 0.134367D+01 3 0.936880D-06 0.150818D-05 0.216645D+00 4 0.170071D-05 0.269862D-05 0.322799D-05 0.174265D+01 5 0.173418D-05 0.155919D-05 0.275058D-06 0.128666D-05 0.131701D+00 6 0.240259D-05 -0.127917D-06 -0.282703D-05 0.165362D-05 -0.863627D-06 6 6 0.188846D+01 MCSCF converged. Leave Link 510 at Wed Apr 1 13:20:40 2009, MaxMem= 157286400 cpu: 1.1 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 36 NBasis= 36 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 36 NOA= 21 NOB= 21 NVA= 15 NVB= 15 Leave Link 801 at Wed Apr 1 13:20:41 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Not using compressed storage, NAtomX= 12. Will process 12 centers per pass. Leave Link 1101 at Wed Apr 1 13:20:43 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1003.exe) Gradient Difference/Derivative Coupling Calculation CP-MCSCF equations will not be solved NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 6 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 12. State 2 State 1 Energy difference= -0.0150467 Derivative Coupling -0.0018066398 0.0037090254 -0.0014563605 0.0600580262 0.0107221647 0.0204799607 0.0616929446 0.0028612647 -0.0061178413 -0.0278592537 0.0379910414 -0.0135547676 -0.0300907511 -0.0495828692 0.0069325373 -0.0312631686 0.0556979130 -0.0035354926 -0.0279289604 -0.0659037060 -0.0057636077 -0.0008257286 0.0021522501 0.0000092112 -0.0006583806 0.0011324248 0.0045362302 -0.0003031331 0.0000508317 -0.0006254093 -0.0004287785 0.0009709110 0.0046978887 -0.0005861765 0.0001987483 -0.0056023492 Unscaled Gradient Difference 0.0070562749 -0.0130409052 -0.0131883122 0.1209456342 -0.1020840390 -0.0477349045 -0.0195955309 -0.0217613528 0.0126777630 0.0236530329 0.0329313144 0.1095784988 -0.0529863488 -0.0404502723 0.0163171060 -0.0165989328 0.0132112945 -0.0082446084 -0.0461587561 0.1191837077 -0.0648854835 -0.0038859716 -0.0017763573 -0.0019404589 -0.0041893057 0.0034392737 0.0056268765 0.0006970888 0.0004742384 -0.0011408605 -0.0094073995 0.0132384039 -0.0121754254 0.0004702147 -0.0033653060 0.0051098093 Gradient of iOther State -0.0034339924 0.0044905890 0.0019860210 0.0170756332 0.0109270588 0.0226816239 -0.0066696265 -0.0197669438 -0.0046701169 0.0007854998 0.0163786598 -0.0101780263 -0.0257219822 -0.0048510447 -0.0066375771 -0.0080795796 0.0007970969 0.0037778507 0.0131959771 -0.0071968031 -0.0025645837 0.0033143114 -0.0007120383 -0.0048687124 0.0061064394 0.0013363729 -0.0048780381 -0.0001078139 0.0003097508 0.0015006914 0.0018379259 -0.0022528769 0.0020803801 0.0016972078 0.0005401787 0.0017704875 Gradient of iVec State. 0.0036222825 -0.0085503163 -0.0112022912 0.1380212674 -0.0911569802 -0.0250532807 -0.0262651574 -0.0415282966 0.0080076460 0.0244385327 0.0493099742 0.0994004724 -0.0787083310 -0.0453013170 0.0096795289 -0.0246785124 0.0140083914 -0.0044667577 -0.0329627791 0.1119869047 -0.0674500673 -0.0005716601 -0.0024883957 -0.0068091713 0.0019171337 0.0047756466 0.0007488384 0.0005892749 0.0007839893 0.0003598309 -0.0075694736 0.0109855270 -0.0100950454 0.0021674225 -0.0028251273 0.0068802968 The angle between DerCp and UGrDif has cos= 0.042 and it is: 1.529 rad or : 87.59 degrees. The length**2 of DerCp is:0.0232 and GrDif is:0.0687 But the length of DerCp is:0.1522 and GrDif is:0.2621 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.1522) and UGrDif(L=0.2621) is 87.59 degs Angle of Force (L=0.2671) and UGrDif(L=0.2621) is 11.74 degs Angle of Force (L=0.2671) and DerCp (L=0.1522) is 83.02 degs Angle of UGrDif(L=0.2621) and DerCp (L=0.1522) is 87.59 degs Angle of UGrDif(L=0.2621) and Force (L=0.0499) is 90.00 degs Angle of Dercpl(L=0.1522) and Force (L=0.0499) is 90.00 degs Projected Gradient of iVec State. -0.0031387816 0.0038926722 0.0021175735 0.0092662856 0.0088355937 0.0195169764 -0.0155024657 -0.0202941653 -0.0037336807 0.0048576891 0.0111930135 -0.0076438258 -0.0217663725 0.0019311044 -0.0075257310 -0.0037530650 -0.0070031859 0.0042312296 0.0168844377 0.0027928251 -0.0021155153 0.0034091475 -0.0010263457 -0.0048809546 0.0061759052 0.0011956567 -0.0054876631 -0.0000610259 0.0003052377 0.0015826820 0.0018455112 -0.0023155124 0.0013475337 0.0017827344 0.0004931061 0.0025913752 Projected Ivec Gradient: RMS= 0.00832 MAX= 0.02177 SCoeff= 0.1148140065268215 Scaled Projected Gradient of iVec State. -0.0023286224 0.0023953936 0.0006033705 0.0231525384 -0.0028850838 0.0140363407 -0.0177523071 -0.0227926734 -0.0022780959 0.0075733885 0.0149739897 0.0049373207 -0.0278499475 -0.0027131535 -0.0056522987 -0.0056588550 -0.0054863443 0.0032846331 0.0115847660 0.0164767841 -0.0095652776 0.0029629836 -0.0012302964 -0.0051037464 0.0056949142 0.0015905335 -0.0048416188 0.0000190097 0.0003596869 0.0014516952 0.0007654100 -0.0007955582 -0.0000503757 0.0018367216 0.0001067218 0.0031780529 Leave Link 1003 at Wed Apr 1 13:20:46 2009, MaxMem= 157286400 cpu: 1.7 (Enter /apps/gaussian/g03_e01/g03/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.002328622 -0.002395394 -0.000603371 2 6 -0.023152538 0.002885084 -0.014036341 3 6 0.017752307 0.022792673 0.002278096 4 6 -0.007573389 -0.014973990 -0.004937321 5 6 0.027849948 0.002713153 0.005652299 6 6 0.005658855 0.005486344 -0.003284633 7 6 -0.011584766 -0.016476784 0.009565278 8 1 -0.002962984 0.001230296 0.005103746 9 1 -0.005694914 -0.001590533 0.004841619 10 1 -0.000019010 -0.000359687 -0.001451695 11 1 -0.000765410 0.000795558 0.000050376 12 1 -0.001836722 -0.000106722 -0.003178053 ------------------------------------------------------------------- Cartesian Forces: Max 0.027849948 RMS 0.009711698 Leave Link 716 at Wed Apr 1 13:20:47 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029418951 RMS 0.006555345 Search for a local minimum. Step number 36 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 33 34 35 36 Eigenvalues --- 0.01738 0.01970 0.02093 0.02242 0.02323 Eigenvalues --- 0.02617 0.03714 0.05906 0.06468 0.14362 Eigenvalues --- 0.15266 0.15807 0.15862 0.16140 0.17295 Eigenvalues --- 0.19967 0.25524 0.34380 0.34512 0.34967 Eigenvalues --- 0.36538 0.36563 0.36618 0.38638 0.40126 Eigenvalues --- 0.45264 0.48458 0.66197 1.03194 1.47791 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 Angle between quadratic step and forces= 58.53 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02001778 RMS(Int)= 0.00028058 Iteration 2 RMS(Cart)= 0.00030222 RMS(Int)= 0.00011555 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00011555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05965 -0.00139 0.00000 -0.00012 -0.00012 2.05953 R2 2.75796 0.00555 0.00000 -0.02495 -0.02502 2.73293 R3 2.87788 -0.02328 0.00000 -0.03555 -0.03549 2.84239 R4 2.68658 -0.00652 0.00000 0.00351 0.00346 2.69004 R5 2.85016 -0.02942 0.00000 -0.04564 -0.04570 2.80446 R6 2.04499 -0.00020 0.00000 -0.00121 -0.00121 2.04378 R7 2.82821 -0.00834 0.00000 -0.02527 -0.02519 2.80302 R8 2.05736 -0.00246 0.00000 -0.00150 -0.00150 2.05585 R9 2.65140 -0.00825 0.00000 -0.02238 -0.02233 2.62907 R10 2.04064 0.00185 0.00000 0.00088 0.00088 2.04152 R11 2.04325 0.00000 0.00000 -0.00080 -0.00080 2.04246 R12 2.05383 -0.00087 0.00000 -0.00092 -0.00092 2.05290 A1 2.07690 0.00486 0.00000 0.00899 0.00910 2.08600 A2 2.00006 0.00748 0.00000 0.00680 0.00687 2.00692 A3 2.17916 -0.01297 0.00000 -0.01573 -0.01591 2.16325 A4 1.99837 0.00168 0.00000 -0.00272 -0.00299 1.99537 A5 2.18500 -0.00211 0.00000 -0.00161 -0.00155 2.18345 A6 2.09748 0.00052 0.00000 0.00543 0.00551 2.10299 A7 1.38002 0.00830 0.00000 0.00988 0.00977 1.38979 A8 2.04670 -0.00317 0.00000 0.00540 0.00551 2.05221 A9 2.02606 -0.00083 0.00000 0.00318 0.00307 2.02912 A10 2.00931 0.00010 0.00000 0.00724 0.00712 2.01643 A11 2.04618 0.00510 0.00000 -0.00058 -0.00067 2.04551 A12 2.21018 -0.00518 0.00000 -0.00231 -0.00237 2.20781 A13 1.95753 0.00394 0.00000 -0.00467 -0.00486 1.95267 A14 2.15631 -0.00172 0.00000 -0.00205 -0.00203 2.15427 A15 2.16294 -0.00194 0.00000 0.00451 0.00449 2.16743 A16 2.12885 -0.00626 0.00000 0.01477 0.01453 2.14338 A17 2.05053 0.00234 0.00000 0.00309 0.00289 2.05342 A18 2.06432 0.00402 0.00000 -0.00727 -0.00757 2.05675 D1 -2.17874 0.00096 0.00000 0.00871 0.00881 -2.16993 D2 -0.19176 0.00394 0.00000 0.01710 0.01714 -0.17462 D3 1.22465 0.00270 0.00000 0.00723 0.00734 1.23199 D4 -3.07156 0.00567 0.00000 0.01562 0.01567 -3.05589 D5 2.70446 0.00047 0.00000 -0.02238 -0.02228 2.68218 D6 -0.25061 0.00099 0.00000 -0.04502 -0.04494 -0.29556 D7 -0.68873 -0.00138 0.00000 -0.02048 -0.02038 -0.70911 D8 2.63938 -0.00086 0.00000 -0.04312 -0.04304 2.59633 D9 0.10264 0.00015 0.00000 0.02689 0.02692 0.12956 D10 3.12691 0.00257 0.00000 0.00707 0.00715 3.13405 D11 -2.96523 -0.00132 0.00000 0.00940 0.00947 -2.95576 D12 0.05903 0.00111 0.00000 -0.01043 -0.01030 0.04873 D13 0.82808 -0.00469 0.00000 -0.04491 -0.04493 0.78314 D14 -2.61702 -0.00357 0.00000 -0.00663 -0.00646 -2.62348 D15 -2.38320 -0.00343 0.00000 -0.02868 -0.02867 -2.41187 D16 0.45489 -0.00231 0.00000 0.00960 0.00980 0.46469 D17 -1.28863 -0.00222 0.00000 0.01227 0.01245 -1.27618 D18 2.15876 -0.00306 0.00000 -0.02807 -0.02783 2.13092 D19 2.98482 -0.00241 0.00000 0.00175 0.00179 2.98661 D20 0.14903 -0.00325 0.00000 -0.03858 -0.03850 0.11052 D21 -0.17155 0.00472 0.00000 0.00178 0.00185 -0.16969 D22 3.08790 0.00227 0.00000 0.02221 0.02232 3.11022 D23 2.76311 0.00550 0.00000 0.02726 0.02731 2.79042 D24 -0.26063 0.00304 0.00000 0.04769 0.04778 -0.21285 Item Value Threshold Converged? Maximum Force 0.029419 0.000450 NO RMS Force 0.006555 0.000300 NO Maximum Displacement 0.064151 0.001800 NO RMS Displacement 0.020098 0.001200 NO Predicted change in Energy=-1.838520D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 1 13:20:48 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 0.255915 2.054759 -0.867405 2 6 0 0.157296 1.163965 -0.247284 3 6 0 -0.067861 -1.392121 0.024149 4 6 0 1.246380 0.776629 0.621841 5 6 0 -1.239756 0.617463 -0.137807 6 6 0 -1.331553 -0.745069 0.127978 7 6 0 1.078040 -0.468533 -0.166446 8 1 0 2.194601 1.296677 0.503620 9 1 0 -2.050002 1.272449 -0.423457 10 1 0 -2.263264 -1.276213 0.262051 11 1 0 1.935688 -0.837149 -0.722069 12 1 0 0.084517 -2.462857 0.024830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089857 0.000000 3 C 3.575008 2.580300 0.000000 4 C 2.198292 1.446206 2.605368 0.000000 5 C 2.198901 1.504129 2.331951 2.604472 0.000000 6 C 3.368958 2.449878 1.423509 3.034008 1.391244 7 C 2.744856 1.875994 1.484058 1.483295 2.559763 8 H 2.492569 2.175335 3.546585 1.087910 3.559153 9 H 2.475147 2.216973 3.350996 3.493512 1.080325 10 H 4.326350 3.474622 2.211296 4.081815 2.189398 11 H 3.347519 2.718926 2.208856 2.210320 3.541285 12 H 4.608071 3.637744 1.081524 3.492938 3.356862 6 7 8 9 10 6 C 0.000000 7 C 2.443214 0.000000 8 H 4.091894 2.193551 0.000000 9 H 2.211476 3.589111 4.344734 0.000000 10 H 1.080821 3.464140 5.152735 2.647844 0.000000 11 H 3.377266 1.086350 2.474382 4.519436 4.335028 12 H 2.228608 2.236292 4.337718 4.325465 2.641302 11 12 11 H 0.000000 12 H 2.574417 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): 6.6371629 4.7455711 3.0094166 Leave Link 202 at Wed Apr 1 13:20:49 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 202.0370652911 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 13:20:50 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 1.944D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Wed Apr 1 13:20:52 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 1 13:20:53 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= -228.074118307531 Leave Link 401 at Wed Apr 1 13:20:54 2009, MaxMem= 157286400 cpu: 0.2 (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 13:20:58 2009, MaxMem= 157286400 cpu: 1.5 (Enter /apps/gaussian/g03_e01/g03/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. 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-06 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. State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000107 CU -0.000104 UV -0.000186 TOTAL -227.765386 ITN= 1 MaxIt= 64 E= -227.7649891464 DE=-2.28D+02 Acc= 1.00D-06 Lan= 0 ITN= 2 MaxIt= 64 E= -227.7653818396 DE=-3.93D-04 Acc= 1.00D-06 Lan= 0 ITN= 3 MaxIt= 64 E= -227.7653532328 DE= 2.86D-05 Acc= 1.00D-06 Lan= 0 ITN= 4 MaxIt= 64 E= -227.7653083534 DE= 4.49D-05 Acc= 1.00D-06 Lan= 0 ITN= 5 MaxIt= 64 E= -227.7652785760 DE= 2.98D-05 Acc= 1.00D-06 Lan= 0 ITN= 6 MaxIt= 64 E= -227.7652609520 DE= 1.76D-05 Acc= 1.00D-06 Lan= 0 ITN= 7 MaxIt= 64 E= -227.7652509015 DE= 1.01D-05 Acc= 1.00D-06 Lan= 0 ITN= 8 MaxIt= 64 E= -227.7652452451 DE= 5.66D-06 Acc= 1.00D-06 Lan= 0 ITN= 9 MaxIt= 64 E= -227.7652420745 DE= 3.17D-06 Acc= 1.00D-06 Lan= 0 ITN= 10 MaxIt= 64 E= -227.7652402966 DE= 1.78D-06 Acc= 1.00D-06 Lan= 0 ITN= 11 MaxIt= 64 E= -227.7652392969 DE= 1.00D-06 Acc= 1.00D-06 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.7787568082 ( 124) 0.7938750 ( 135)-0.2877395 ( 141) 0.2161005 ( 76)-0.2115800 ( 116)-0.1716973 ( 147) 0.1387305 ( 120) 0.1083497 ( 137)-0.0983453 ( 125)-0.0949327 ( 86)-0.0928639 ( 47)-0.0833547 ( 40) 0.0806500 ( 83)-0.0799876 ( 36) 0.0790044 ( 73) 0.0767355 ( 93)-0.0762892 ( 156)-0.0667411 ( 39)-0.0601285 ( 158) 0.0593089 ( 102)-0.0586065 ( 129)-0.0580565 ( 74) 0.0555064 ( 149) 0.0549852 ( 157) 0.0545520 ( 107)-0.0525742 ( 75)-0.0460854 ( 19)-0.0455891 ( 143) 0.0447164 ( 154) 0.0428268 ( 90)-0.0408153 ( 140) 0.0394418 ( 113) 0.0373626 ( 96) 0.0359141 ( 42) 0.0350019 ( 142)-0.0336866 ( 78) 0.0331327 ( 104)-0.0310596 ( 173) 0.0278232 ( 57)-0.0266821 ( 163)-0.0265514 ( 98) 0.0260119 ( 136) 0.0252437 ( 175) 0.0249531 ( 37) 0.0243400 ( 45) 0.0243364 ( 77) 0.0235967 ( 87) 0.0230348 ( 161) 0.0226474 ( 41)-0.0226094 ( 122)-0.0222421 ( ( 2) EIGENVALUE -227.7652387322 ( 135) 0.7554033 ( 124) 0.2925765 ( 40)-0.2393302 ( 93) 0.2068288 ( 149)-0.1806181 ( 107) 0.1705679 ( 158)-0.1626492 ( 140)-0.1360143 ( 113)-0.1250984 ( 75) 0.1017056 ( 74)-0.1004534 ( 76)-0.0914006 ( 175)-0.0762977 ( 116)-0.0729302 ( 98)-0.0683440 ( 165) 0.0662429 ( 141) 0.0657216 ( 163) 0.0643431 ( 56) 0.0591246 ( 136)-0.0575009 ( 43) 0.0504947 ( 69) 0.0491954 ( 147) 0.0460980 ( 137)-0.0460495 ( 131) 0.0443938 ( 24) 0.0418718 ( 126)-0.0389249 ( 130) 0.0386116 ( 87)-0.0383464 ( 86)-0.0380135 ( 115)-0.0359257 ( 36) 0.0356831 ( 151)-0.0348625 ( 160) 0.0344073 ( 134)-0.0342076 ( 120) 0.0338150 ( 125)-0.0335593 ( 109)-0.0333130 ( 29)-0.0331794 ( 95)-0.0325850 ( 150) 0.0308741 ( 47)-0.0305178 ( 129)-0.0304631 ( 35) 0.0304350 ( 83)-0.0304154 ( 133) 0.0302515 ( 39)-0.0292533 ( 15)-0.0286335 ( 14) 0.0280856 ( 170) 0.0272968 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.938474D+00 2 -0.608603D+00 0.106085D+01 3 0.120510D+00 0.317405D+00 0.184182D+00 4 0.281393D+00 -0.133769D+00 -0.218479D+00 0.179365D+01 5 0.219344D-01 0.784003D-01 0.446035D-02 0.981197D-01 0.135353D+00 6 -0.675520D-01 0.499874D-02 -0.257370D-01 -0.955821D-02 -0.362142D-02 6 6 0.188749D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 0.403964D+00 2 0.608575D+00 0.164812D+01 3 -0.120511D+00 -0.317406D+00 0.226748D+00 4 -0.281387D+00 0.133774D+00 0.218491D+00 0.170308D+01 5 -0.219337D-01 -0.783996D-01 -0.445777D-02 -0.981204D-01 0.119075D+00 6 0.675526D-01 -0.499991D-02 0.257306D-01 0.956007D-02 0.362206D-02 6 6 0.189901D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 0.241785D+00 2 0.722436D+00 -0.257226D+00 3 -0.151478D+00 0.244803D+00 -0.145467D-01 4 0.262545D+00 0.148691D+00 0.282016D+00 0.264691D-01 5 0.303230D-01 -0.118296D+00 -0.374668D-03 0.524075D-01 0.854702D-02 6 -0.773831D-01 0.210625D-02 0.245201D-01 -0.616998D-02 -0.549628D-02 6 6 -0.502761D-02 Density Matrix for State 1 1 2 3 4 5 1 0.938474D+00 2 -0.608603D+00 0.106085D+01 3 0.120510D+00 0.317405D+00 0.184182D+00 4 0.281393D+00 -0.133769D+00 -0.218479D+00 0.179365D+01 5 0.219344D-01 0.784003D-01 0.446035D-02 0.981197D-01 0.135353D+00 6 -0.675520D-01 0.499874D-02 -0.257370D-01 -0.955821D-02 -0.362142D-02 6 6 0.188749D+01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.671219D+00 2 -0.141687D-04 0.135448D+01 3 -0.139412D-06 -0.315520D-06 0.205465D+00 4 0.292983D-05 0.285291D-05 0.579022D-05 0.174837D+01 5 0.323929D-06 0.325437D-06 0.128894D-05 -0.336469D-06 0.127214D+00 6 0.335461D-06 -0.582570D-06 -0.320382D-05 0.925897D-06 0.320115D-06 6 6 0.189325D+01 MCSCF converged. Leave Link 510 at Wed Apr 1 13:21:00 2009, MaxMem= 157286400 cpu: 1.3 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 36 NBasis= 36 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 36 NOA= 21 NOB= 21 NVA= 15 NVB= 15 Leave Link 801 at Wed Apr 1 13:21:01 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Not using compressed storage, NAtomX= 12. Will process 12 centers per pass. Leave Link 1101 at Wed Apr 1 13:21:03 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1003.exe) Gradient Difference/Derivative Coupling Calculation CP-MCSCF equations will not be solved NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 6 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 12. State 2 State 1 Energy difference= -0.0135181 Derivative Coupling -0.0033325089 0.0066824838 0.0018248128 0.0215910948 0.0351839346 0.0301577556 0.0614476163 0.0100603282 -0.0091911414 -0.0307582849 0.0249574061 -0.0417636473 -0.0126673885 -0.0328352319 0.0020880338 -0.0224105855 0.0450984969 -0.0007335942 -0.0157743998 -0.0901874790 0.0139856799 0.0003193453 0.0023097540 0.0005002813 0.0006462348 0.0000679806 0.0024685198 -0.0004567226 -0.0000701153 -0.0000946897 0.0020166348 -0.0025147188 0.0071914231 -0.0006210359 0.0012471608 -0.0064334336 Unscaled Gradient Difference 0.0043445373 -0.0081144201 -0.0132560102 0.1663134883 -0.0770581294 -0.0207441978 0.0490678875 -0.0154386288 0.0034549793 -0.0101309222 0.0707638730 0.0815216633 -0.0767400257 -0.0871453893 0.0230673762 -0.0480951044 0.0710433921 -0.0107993863 -0.0677768560 0.0307172689 -0.0628889452 -0.0042055494 0.0007634829 -0.0016430829 -0.0041296062 0.0042695235 0.0101904196 0.0003672080 0.0005383907 -0.0013766131 -0.0088350407 0.0124389690 -0.0059311568 -0.0001800165 -0.0027783324 -0.0015950461 Gradient of iOther State -0.0020981473 0.0016293443 0.0010931310 -0.0086160310 -0.0090704761 0.0144683561 -0.0307001540 -0.0136654271 -0.0037728684 0.0064193082 -0.0086541550 -0.0069090490 -0.0000517213 0.0124231722 -0.0067269891 0.0096276599 -0.0184948946 0.0037589673 0.0133016599 0.0368572392 0.0047402184 0.0031014981 -0.0018916823 -0.0047924694 0.0057200106 0.0016091116 -0.0066499722 0.0003042329 0.0000408286 0.0009494914 0.0010648322 -0.0012105266 -0.0017097839 0.0019268518 0.0004274658 0.0055509677 Gradient of iVec State. 0.0022463901 -0.0064850759 -0.0121628793 0.1576974573 -0.0861286055 -0.0062758417 0.0183677335 -0.0291040559 -0.0003178891 -0.0037116141 0.0621097180 0.0746126144 -0.0767917470 -0.0747222171 0.0163403871 -0.0384674445 0.0525484974 -0.0070404190 -0.0544751961 0.0675745081 -0.0581487268 -0.0011040514 -0.0011281994 -0.0064355523 0.0015904044 0.0058786351 0.0035404474 0.0006714410 0.0005792193 -0.0004271217 -0.0077702086 0.0112284425 -0.0076409407 0.0017468353 -0.0023508667 0.0039559216 The angle between DerCp and UGrDif has cos= 0.170 and it is: 1.400 rad or : 80.23 degrees. The length**2 of DerCp is:0.0224 and GrDif is:0.0801 But the length of DerCp is:0.1497 and GrDif is:0.2831 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.1497) and UGrDif(L=0.2831) is 80.23 degs Angle of Force (L=0.2654) and UGrDif(L=0.2831) is 12.80 degs Angle of Force (L=0.2654) and DerCp (L=0.1497) is 89.97 degs Angle of UGrDif(L=0.2831) and DerCp (L=0.1497) is 80.23 degs Angle of UGrDif(L=0.2831) and Force (L=0.0386) is 90.00 degs Angle of Dercpl(L=0.1497) and Force (L=0.0386) is 90.00 degs Projected Gradient of iVec State. -0.0028462274 0.0031644149 0.0008657244 0.0076198341 -0.0029990853 0.0223258685 -0.0093409067 -0.0115431496 -0.0063355174 -0.0034271394 0.0029983127 -0.0146984165 -0.0083569546 -0.0025586283 -0.0047478430 0.0000690111 -0.0007669524 0.0029057858 0.0045866849 0.0115249051 0.0052643284 0.0029512594 -0.0011521170 -0.0047381994 0.0056725589 0.0018796174 -0.0053105335 0.0001883422 0.0000512678 0.0008403809 0.0011540568 -0.0012385185 0.0001062605 0.0017294806 0.0006399331 0.0035221612 Projected Ivec Gradient: RMS= 0.00643 MAX= 0.02233 SCoeff= 9.5510785146620165E-002 Scaled Projected Gradient of iVec State. -0.0024312772 0.0023894003 -0.0004003675 0.0235045660 -0.0103589677 0.0203445739 -0.0046543942 -0.0130177051 -0.0060055296 -0.0043947518 0.0097570258 -0.0069122184 -0.0156864547 -0.0108819529 -0.0025446598 -0.0045245901 0.0060184578 0.0018743279 -0.0018867358 0.0144587356 -0.0007422441 0.0025495841 -0.0010791961 -0.0048951315 0.0052781370 0.0022874030 -0.0043372385 0.0002234145 0.0001026899 0.0007088995 0.0003102151 -0.0000504628 -0.0004602289 0.0017122871 0.0003745723 0.0033698171 Leave Link 1003 at Wed Apr 1 13:21:06 2009, MaxMem= 157286400 cpu: 1.7 (Enter /apps/gaussian/g03_e01/g03/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.002431277 -0.002389400 0.000400368 2 6 -0.023504566 0.010358968 -0.020344574 3 6 0.004654394 0.013017705 0.006005530 4 6 0.004394752 -0.009757026 0.006912218 5 6 0.015686455 0.010881953 0.002544660 6 6 0.004524590 -0.006018458 -0.001874328 7 6 0.001886736 -0.014458736 0.000742244 8 1 -0.002549584 0.001079196 0.004895132 9 1 -0.005278137 -0.002287403 0.004337239 10 1 -0.000223414 -0.000102690 -0.000708900 11 1 -0.000310215 0.000050463 0.000460229 12 1 -0.001712287 -0.000374572 -0.003369817 ------------------------------------------------------------------- Cartesian Forces: Max 0.023504566 RMS 0.007849449 Leave Link 716 at Wed Apr 1 13:21:07 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018550845 RMS 0.004937124 Search for a local minimum. Step number 37 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 33 34 35 36 37 Eigenvalues --- 0.01765 0.01995 0.02052 0.02234 0.02302 Eigenvalues --- 0.02620 0.03443 0.05863 0.06018 0.14435 Eigenvalues --- 0.15395 0.15764 0.15843 0.16139 0.17301 Eigenvalues --- 0.19391 0.23597 0.34381 0.34479 0.35128 Eigenvalues --- 0.36538 0.36568 0.36619 0.38453 0.41099 Eigenvalues --- 0.44477 0.46101 0.65305 1.01629 1.39148 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 Angle between quadratic step and forces= 64.10 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02241127 RMS(Int)= 0.00042407 Iteration 2 RMS(Cart)= 0.00049078 RMS(Int)= 0.00010518 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00010518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05953 -0.00191 0.00000 -0.00233 -0.00233 2.05720 R2 2.73293 0.01855 0.00000 -0.00451 -0.00458 2.72835 R3 2.84239 -0.01124 0.00000 -0.02466 -0.02468 2.81771 R4 2.69004 -0.00464 0.00000 0.00618 0.00615 2.69619 R5 2.80446 -0.01174 0.00000 -0.02569 -0.02566 2.77880 R6 2.04378 0.00012 0.00000 -0.00055 -0.00055 2.04324 R7 2.80302 0.00185 0.00000 -0.01226 -0.01214 2.79088 R8 2.05585 -0.00211 0.00000 -0.00170 -0.00170 2.05415 R9 2.62907 0.00389 0.00000 -0.00939 -0.00942 2.61965 R10 2.04152 0.00140 0.00000 0.00153 0.00153 2.04305 R11 2.04246 0.00015 0.00000 -0.00048 -0.00048 2.04198 R12 2.05290 -0.00045 0.00000 -0.00042 -0.00042 2.05248 A1 2.08600 0.00412 0.00000 0.00629 0.00625 2.09225 A2 2.00692 0.00741 0.00000 0.01763 0.01752 2.02444 A3 2.16325 -0.01199 0.00000 -0.02960 -0.02977 2.13348 A4 1.99537 0.00300 0.00000 -0.00073 -0.00096 1.99442 A5 2.18345 -0.00275 0.00000 -0.00781 -0.00785 2.17560 A6 2.10299 -0.00020 0.00000 0.00724 0.00719 2.11018 A7 1.38979 0.00800 0.00000 0.00994 0.00966 1.39945 A8 2.05221 -0.00186 0.00000 0.01176 0.01167 2.06388 A9 2.02912 -0.00072 0.00000 0.01286 0.01272 2.04185 A10 2.01643 -0.00081 0.00000 0.00418 0.00400 2.02043 A11 2.04551 0.00581 0.00000 0.01071 0.01075 2.05626 A12 2.20781 -0.00495 0.00000 -0.01338 -0.01330 2.19452 A13 1.95267 0.00528 0.00000 -0.00019 -0.00034 1.95233 A14 2.15427 -0.00201 0.00000 -0.00169 -0.00159 2.15269 A15 2.16743 -0.00289 0.00000 0.00134 0.00139 2.16882 A16 2.14338 -0.00728 0.00000 -0.00328 -0.00333 2.14005 A17 2.05342 0.00290 0.00000 0.00736 0.00731 2.06073 A18 2.05675 0.00447 0.00000 0.00036 0.00030 2.05705 D1 -2.16993 0.00080 0.00000 0.00175 0.00186 -2.16807 D2 -0.17462 0.00385 0.00000 0.02155 0.02169 -0.15293 D3 1.23199 0.00183 0.00000 0.02583 0.02578 1.25777 D4 -3.05589 0.00488 0.00000 0.04564 0.04562 -3.01028 D5 2.68218 0.00118 0.00000 -0.01128 -0.01113 2.67105 D6 -0.29556 0.00140 0.00000 -0.01902 -0.01892 -0.31448 D7 -0.70911 -0.00008 0.00000 -0.03553 -0.03537 -0.74449 D8 2.59633 0.00013 0.00000 -0.04327 -0.04317 2.55317 D9 0.12956 -0.00010 0.00000 0.01415 0.01428 0.14384 D10 3.13405 0.00268 0.00000 0.01014 0.01034 -3.13879 D11 -2.95576 -0.00115 0.00000 0.04062 0.04055 -2.91522 D12 0.04873 0.00163 0.00000 0.03660 0.03661 0.08534 D13 0.78314 -0.00416 0.00000 -0.03423 -0.03423 0.74892 D14 -2.62348 -0.00302 0.00000 -0.01462 -0.01457 -2.63805 D15 -2.41187 -0.00325 0.00000 -0.05987 -0.05993 -2.47180 D16 0.46469 -0.00211 0.00000 -0.04027 -0.04027 0.42442 D17 -1.27618 -0.00037 0.00000 0.00119 0.00126 -1.27492 D18 2.13092 -0.00128 0.00000 -0.01945 -0.01937 2.11155 D19 2.98661 -0.00195 0.00000 -0.01695 -0.01699 2.96962 D20 0.11052 -0.00286 0.00000 -0.03758 -0.03762 0.07291 D21 -0.16969 0.00468 0.00000 0.01628 0.01652 -0.15318 D22 3.11022 0.00178 0.00000 0.02061 0.02078 3.13100 D23 2.79042 0.00566 0.00000 0.02769 0.02782 2.81824 D24 -0.21285 0.00276 0.00000 0.03202 0.03207 -0.18077 Item Value Threshold Converged? Maximum Force 0.018551 0.000450 NO RMS Force 0.004937 0.000300 NO Maximum Displacement 0.068409 0.001800 NO RMS Displacement 0.022554 0.001200 NO Predicted change in Energy=-1.250784D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 1 13:21:08 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.260990 2.041394 -0.903606 2 6 0 0.154710 1.158453 -0.275733 3 6 0 -0.059180 -1.388970 0.022658 4 6 0 1.225378 0.775487 0.613936 5 6 0 -1.228651 0.620571 -0.133312 6 6 0 -1.322915 -0.736245 0.134780 7 6 0 1.079084 -0.475561 -0.157185 8 1 0 2.174999 1.297913 0.531002 9 1 0 -2.052218 1.272174 -0.390229 10 1 0 -2.254642 -1.265762 0.273082 11 1 0 1.944154 -0.838549 -0.704506 12 1 0 0.078289 -2.460906 -0.010887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088624 0.000000 3 C 3.567614 2.573743 0.000000 4 C 2.198976 1.443781 2.585454 0.000000 5 C 2.197981 1.491070 2.330288 2.569949 0.000000 6 C 3.361886 2.437576 1.426761 3.001453 1.386257 7 C 2.749814 1.881096 1.470478 1.476871 2.554939 8 H 2.504854 2.179871 3.531191 1.087009 3.533403 9 H 2.491222 2.212820 3.350278 3.463767 1.081136 10 H 4.318597 3.461646 2.213130 4.048878 2.185421 11 H 3.341668 2.715506 2.201154 2.204549 3.538641 12 H 4.593585 3.629841 1.081235 3.490051 3.349414 6 7 8 9 10 6 C 0.000000 7 C 2.433680 0.000000 8 H 4.065735 2.195414 0.000000 9 H 2.200287 3.593597 4.326511 0.000000 10 H 1.080569 3.453009 5.124517 2.630984 0.000000 11 H 3.374701 1.086125 2.478757 4.530442 4.332214 12 H 2.226892 2.228135 4.338036 4.314956 2.636584 11 12 11 H 0.000000 12 H 2.567996 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): 6.6243465 4.8199419 3.0408344 Leave Link 202 at Wed Apr 1 13:21:10 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 202.7406398937 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 13:21:11 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.923D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Wed Apr 1 13:21:12 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 1 13:21:13 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69D-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= -228.079249384868 Leave Link 401 at Wed Apr 1 13:21:15 2009, MaxMem= 157286400 cpu: 0.2 (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 13:21:17 2009, MaxMem= 157286400 cpu: 1.5 (Enter /apps/gaussian/g03_e01/g03/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. 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-06 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. State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000163 CU -0.000094 UV -0.000236 TOTAL -227.767658 ITN= 1 MaxIt= 64 E= -227.7671650650 DE=-2.28D+02 Acc= 1.00D-06 Lan= 0 ITN= 2 MaxIt= 64 E= -227.7676541974 DE=-4.89D-04 Acc= 1.00D-06 Lan= 0 ITN= 3 MaxIt= 64 E= -227.7676440848 DE= 1.01D-05 Acc= 1.00D-06 Lan= 0 ITN= 4 MaxIt= 64 E= -227.7675973313 DE= 4.68D-05 Acc= 1.00D-06 Lan= 0 ITN= 5 MaxIt= 64 E= -227.7675620940 DE= 3.52D-05 Acc= 1.00D-06 Lan= 0 ITN= 6 MaxIt= 64 E= -227.7675405266 DE= 2.16D-05 Acc= 1.00D-06 Lan= 0 ITN= 7 MaxIt= 64 E= -227.7675281265 DE= 1.24D-05 Acc= 1.00D-06 Lan= 0 ITN= 8 MaxIt= 64 E= -227.7675211786 DE= 6.95D-06 Acc= 1.00D-06 Lan= 0 ITN= 9 MaxIt= 64 E= -227.7675173335 DE= 3.85D-06 Acc= 1.00D-06 Lan= 0 ITN= 10 MaxIt= 64 E= -227.7675152192 DE= 2.11D-06 Acc= 1.00D-06 Lan= 0 ITN= 11 MaxIt= 64 E= -227.7675140610 DE= 1.16D-06 Acc= 1.00D-06 Lan= 0 ITN= 12 MaxIt= 64 E= -227.7675134283 DE= 6.33D-07 Acc= 1.00D-06 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.7824866309 ( 124) 0.6963672 ( 135)-0.4717019 ( 76)-0.1928912 ( 141) 0.1870169 ( 116)-0.1454631 ( 40) 0.1359081 ( 147) 0.1215766 ( 93)-0.1142284 ( 120) 0.1042720 ( 149) 0.0948161 ( 158) 0.0943001 ( 137)-0.0868527 ( 107)-0.0838906 ( 125)-0.0833698 ( 86)-0.0803446 ( 47)-0.0725414 ( 74) 0.0724981 ( 36) 0.0714843 ( 73) 0.0710171 ( 140) 0.0699915 ( 83)-0.0690831 ( 75)-0.0682641 ( 113) 0.0603027 ( 156)-0.0598113 ( 102)-0.0561914 ( 39)-0.0532878 ( 129)-0.0486903 ( 157) 0.0461112 ( 143) 0.0430248 ( 98) 0.0423829 ( 175) 0.0419271 ( 163)-0.0407521 ( 19)-0.0402285 ( 136) 0.0400095 ( 154) 0.0389157 ( 90)-0.0366223 ( 165)-0.0345485 ( 42) 0.0317847 ( 96) 0.0314498 ( 142)-0.0294221 ( 69)-0.0286755 ( 87) 0.0283995 ( 56)-0.0281258 ( 78) 0.0279003 ( 173) 0.0277287 ( 104)-0.0275271 ( 43)-0.0249064 ( 161) 0.0247709 ( 35)-0.0246013 ( 24)-0.0244020 ( ( 2) EIGENVALUE -227.7675130835 ( 135) 0.6593932 ( 124) 0.4798808 ( 40)-0.2162938 ( 93) 0.1901384 ( 107) 0.1578841 ( 149)-0.1574560 ( 158)-0.1440315 ( 76)-0.1283944 ( 141) 0.1212865 ( 140)-0.1210065 ( 113)-0.1164736 ( 116)-0.1139014 ( 75) 0.0905290 ( 74)-0.0835328 ( 147) 0.0792456 ( 175)-0.0659186 ( 137)-0.0633119 ( 86)-0.0603726 ( 98)-0.0597405 ( 165) 0.0555780 ( 125)-0.0554746 ( 163) 0.0543372 ( 120) 0.0532016 ( 56) 0.0529145 ( 36) 0.0522963 ( 47)-0.0502282 ( 136)-0.0489430 ( 83)-0.0489352 ( 43) 0.0454950 ( 129)-0.0442558 ( 69) 0.0438384 ( 131) 0.0405165 ( 39)-0.0399843 ( 73) 0.0397517 ( 156)-0.0386202 ( 126)-0.0371109 ( 157) 0.0362687 ( 24) 0.0352044 ( 115)-0.0346092 ( 151)-0.0331680 ( 130) 0.0330679 ( 87)-0.0320961 ( 160) 0.0311741 ( 95)-0.0308357 ( 134)-0.0300074 ( 109)-0.0297093 ( 29)-0.0281548 ( 133) 0.0263698 ( 150) 0.0262415 ( 19)-0.0253696 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.787142D+00 2 -0.882518D+00 0.122828D+01 3 0.173525D+00 0.152256D+00 0.188088D+00 4 0.143250D+00 -0.187342D+00 -0.321522D+00 0.177523D+01 5 0.105697D-01 0.123784D+00 0.359754D-02 0.642859D-01 0.128596D+00 6 -0.282482D-01 0.496838D-02 -0.352436D-01 -0.470775D-02 -0.610178D-03 6 6 0.189267D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 0.555633D+00 2 0.882499D+00 0.149124D+01 3 -0.173527D+00 -0.152258D+00 0.217408D+00 4 -0.143245D+00 0.187346D+00 0.321530D+00 0.171607D+01 5 -0.105707D-01 -0.123783D+00 -0.359506D-02 -0.642875D-01 0.122633D+00 6 0.282476D-01 -0.497016D-02 0.352404D-01 0.470813D-02 0.611547D-03 6 6 0.189702D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 0.341395D+00 2 0.341821D+00 -0.370142D+00 3 -0.691530D-01 0.363244D+00 -0.188213D-01 4 0.358500D+00 0.803203D-01 0.164895D+00 0.434602D-01 5 0.372225D-01 -0.649001D-01 0.302296D-02 0.913611D-01 0.119459D-01 6 -0.961989D-01 0.103675D-03 0.105581D-01 -0.862744D-02 -0.615552D-02 6 6 -0.783822D-02 Density Matrix for State 1 1 2 3 4 5 1 0.787142D+00 2 -0.882518D+00 0.122828D+01 3 0.173525D+00 0.152256D+00 0.188088D+00 4 0.143250D+00 -0.187342D+00 -0.321522D+00 0.177523D+01 5 0.105697D-01 0.123784D+00 0.359754D-02 0.642859D-01 0.128596D+00 6 -0.282482D-01 0.496838D-02 -0.352436D-01 -0.470775D-02 -0.610178D-03 6 6 0.189267D+01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.671387D+00 2 -0.949927D-05 0.135976D+01 3 -0.710208D-06 -0.840178D-06 0.202748D+00 4 0.223939D-05 0.155785D-05 0.412205D-05 0.174565D+01 5 -0.483880D-06 0.289312D-06 0.124075D-05 -0.793630D-06 0.125615D+00 6 -0.330750D-06 -0.887791D-06 -0.161436D-05 0.189057D-06 0.684760D-06 6 6 0.189484D+01 MCSCF converged. Leave Link 510 at Wed Apr 1 13:21:20 2009, MaxMem= 157286400 cpu: 1.3 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 36 NBasis= 36 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 36 NOA= 21 NOB= 21 NVA= 15 NVB= 15 Leave Link 801 at Wed Apr 1 13:21:22 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Not using compressed storage, NAtomX= 12. Will process 12 centers per pass. Leave Link 1101 at Wed Apr 1 13:21:24 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l1003.exe) Gradient Difference/Derivative Coupling Calculation CP-MCSCF equations will not be solved NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 6 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 12. State 2 State 1 Energy difference= -0.0149735 Derivative Coupling -0.0039378916 0.0078991701 0.0043634081 -0.0177095634 0.0486080241 0.0311297842 0.0461323954 0.0135447778 -0.0091697711 -0.0244356463 0.0063259796 -0.0560153825 0.0055520002 -0.0101690953 -0.0034093308 -0.0090701735 0.0241470028 0.0017391136 -0.0018351204 -0.0881974759 0.0283521708 0.0012676599 0.0017992294 0.0006791667 0.0015152952 -0.0008859433 -0.0002354845 -0.0005121809 -0.0001731667 0.0003161366 0.0035730764 -0.0047987916 0.0076623458 -0.0005398511 0.0019002890 -0.0054121568 Unscaled Gradient Difference 0.0010034835 -0.0017236509 -0.0106442036 0.1668154194 -0.0381349293 0.0078855905 0.1019794763 -0.0035765625 -0.0061598318 -0.0380941272 0.0877847381 0.0345211828 -0.0788894517 -0.1077067694 0.0243204200 -0.0631542239 0.1048465534 -0.0105201883 -0.0766015512 -0.0563809142 -0.0423881181 -0.0033484874 0.0025630506 -0.0008933094 -0.0026001904 0.0039539313 0.0117774633 -0.0000161575 0.0005094826 -0.0007890767 -0.0063207468 0.0089942642 0.0004059508 -0.0007734432 -0.0011291940 -0.0075158795 Gradient of iOther State 0.0001782935 -0.0024617526 0.0000491179 -0.0167739348 -0.0313336682 -0.0024353466 -0.0495126922 -0.0141532623 0.0007256151 0.0154099784 -0.0222950708 0.0126273438 0.0130050069 0.0232165697 -0.0039305751 0.0165066184 -0.0311334699 0.0027745977 0.0134779560 0.0788682195 -0.0022738051 0.0021361818 -0.0025007349 -0.0038093997 0.0036203522 0.0015507514 -0.0066454004 0.0006135588 -0.0000934343 0.0003435585 -0.0002428471 0.0008133723 -0.0054065092 0.0015815281 -0.0004775198 0.0079808030 Gradient of iVec State. 0.0011817770 -0.0041854035 -0.0105950857 0.1500414847 -0.0694685975 0.0054502439 0.0524667841 -0.0177298248 -0.0054342167 -0.0226841488 0.0654896674 0.0471485265 -0.0658844448 -0.0844901997 0.0203898449 -0.0466476055 0.0737130835 -0.0077455906 -0.0631235952 0.0224873053 -0.0446619232 -0.0012123056 0.0000623156 -0.0047027091 0.0010201617 0.0055046828 0.0051320630 0.0005974014 0.0004160483 -0.0004455182 -0.0065635939 0.0098076364 -0.0050005583 0.0008080849 -0.0016067138 0.0004649235 The angle between DerCp and UGrDif has cos= 0.167 and it is: 1.403 rad or : 80.39 degrees. The length**2 of DerCp is:0.0194 and GrDif is:0.0950 But the length of DerCp is:0.1395 and GrDif is:0.3082 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.1395) and UGrDif(L=0.3082) is 80.39 degs Angle of Force (L=0.2528) and UGrDif(L=0.3082) is 20.97 degs Angle of Force (L=0.2528) and DerCp (L=0.1395) is 99.86 degs Angle of UGrDif(L=0.3082) and DerCp (L=0.1395) is 80.39 degs Angle of UGrDif(L=0.3082) and Force (L=0.0339) is 90.00 degs Angle of Dercpl(L=0.1395) and Force (L=0.0339) is 90.00 degs Projected Gradient of iVec State. -0.0020351689 0.0020326554 0.0007112102 0.0037586357 -0.0088479929 0.0180338172 -0.0022178853 -0.0065633101 -0.0060246467 -0.0066504156 -0.0019469416 -0.0150553336 0.0015728684 -0.0032178725 -0.0014417703 -0.0008887507 0.0032896753 0.0018592699 -0.0020302718 0.0144806456 0.0070576840 0.0022804222 -0.0009218317 -0.0035629347 0.0040562008 0.0017530699 -0.0045767514 0.0002981138 -0.0001033576 0.0003881686 0.0007492948 -0.0004242123 -0.0006565290 0.0011069565 0.0004694725 0.0032678158 Projected Ivec Gradient: RMS= 0.00566 MAX= 0.01803 SCoeff= 9.7175677969671046E-002 Scaled Projected Gradient of iVec State. -0.0019376547 0.0018651584 -0.0003231475 0.0199690372 -0.0125537805 0.0188001048 0.0076920394 -0.0069108650 -0.0066232325 -0.0103522382 0.0065835999 -0.0117007143 -0.0060932675 -0.0136843508 0.0009215830 -0.0070258052 0.0134782102 0.0008369635 -0.0094740794 0.0090017920 0.0029385899 0.0019550306 -0.0006727656 -0.0036497427 0.0038035255 0.0021372959 -0.0034322684 0.0002965437 -0.0000538483 0.0003114896 0.0001350720 0.0004498115 -0.0006170804 0.0010317966 0.0003597423 0.0025374551 Leave Link 1003 at Wed Apr 1 13:21:27 2009, MaxMem= 157286400 cpu: 1.7 (Enter /apps/gaussian/g03_e01/g03/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001937655 -0.001865158 0.000323147 2 6 -0.019969037 0.012553781 -0.018800105 3 6 -0.007692039 0.006910865 0.006623232 4 6 0.010352238 -0.006583600 0.011700714 5 6 0.006093268 0.013684351 -0.000921583 6 6 0.007025805 -0.013478210 -0.000836963 7 6 0.009474079 -0.009001792 -0.002938590 8 1 -0.001955031 0.000672766 0.003649743 9 1 -0.003803526 -0.002137296 0.003432268 10 1 -0.000296544 0.000053848 -0.000311490 11 1 -0.000135072 -0.000449811 0.000617080 12 1 -0.001031797 -0.000359742 -0.002537455 ------------------------------------------------------------------- Cartesian Forces: Max 0.019969037 RMS 0.007543535 Leave Link 716 at Wed Apr 1 13:21:28 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022301161 RMS 0.004549386 Search for a local minimum. Step number 38 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 33 34 35 36 37 38 Eigenvalues --- 0.01758 0.01827 0.02038 0.02229 0.02300 Eigenvalues --- 0.02607 0.03309 0.04846 0.06115 0.14247 Eigenvalues --- 0.15168 0.15576 0.15772 0.15942 0.16245 Eigenvalues --- 0.19154 0.21926 0.34368 0.34432 0.35056 Eigenvalues --- 0.36523 0.36568 0.36604 0.38214 0.40893 Eigenvalues --- 0.45086 0.52174 0.64638 0.97158 1.31511 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 Angle between quadratic step and forces= 69.31 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02979466 RMS(Int)= 0.00083579 Iteration 2 RMS(Cart)= 0.00092381 RMS(Int)= 0.00021316 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00021316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05720 -0.00147 0.00000 -0.00361 -0.00361 2.05359 R2 2.72835 0.02230 0.00000 0.01154 0.01150 2.73985 R3 2.81771 -0.00317 0.00000 -0.01755 -0.01763 2.80009 R4 2.69619 -0.00678 0.00000 0.00248 0.00244 2.69863 R5 2.77880 0.00051 0.00000 -0.01242 -0.01231 2.76649 R6 2.04324 0.00030 0.00000 0.00003 0.00003 2.04327 R7 2.79088 0.00551 0.00000 -0.00401 -0.00384 2.78704 R8 2.05415 -0.00154 0.00000 -0.00286 -0.00286 2.05129 R9 2.61965 0.01026 0.00000 0.00255 0.00243 2.62207 R10 2.04305 0.00077 0.00000 0.00145 0.00145 2.04450 R11 2.04198 0.00019 0.00000 -0.00030 -0.00030 2.04168 R12 2.05248 -0.00021 0.00000 -0.00070 -0.00070 2.05178 A1 2.09225 0.00318 0.00000 0.00692 0.00685 2.09910 A2 2.02444 0.00563 0.00000 0.02977 0.02953 2.05397 A3 2.13348 -0.00900 0.00000 -0.04322 -0.04325 2.09023 A4 1.99442 0.00364 0.00000 0.00105 0.00066 1.99508 A5 2.17560 -0.00252 0.00000 -0.01233 -0.01283 2.16277 A6 2.11018 -0.00107 0.00000 0.00707 0.00648 2.11667 A7 1.39945 0.00599 0.00000 0.01387 0.01338 1.41283 A8 2.06388 -0.00073 0.00000 0.01533 0.01491 2.07880 A9 2.04185 -0.00052 0.00000 0.02189 0.02159 2.06344 A10 2.02043 -0.00154 0.00000 0.00340 0.00324 2.02367 A11 2.05626 0.00509 0.00000 0.02130 0.02133 2.07759 A12 2.19452 -0.00347 0.00000 -0.02286 -0.02279 2.17173 A13 1.95233 0.00528 0.00000 0.00396 0.00389 1.95622 A14 2.15269 -0.00193 0.00000 -0.00203 -0.00197 2.15071 A15 2.16882 -0.00301 0.00000 -0.00131 -0.00129 2.16753 A16 2.14005 -0.00636 0.00000 -0.01924 -0.01902 2.12103 A17 2.06073 0.00244 0.00000 0.01066 0.01053 2.07126 A18 2.05705 0.00397 0.00000 0.00903 0.00896 2.06601 D1 -2.16807 0.00070 0.00000 0.01044 0.01068 -2.15740 D2 -0.15293 0.00314 0.00000 0.04344 0.04371 -0.10922 D3 1.25777 0.00058 0.00000 0.03302 0.03293 1.29070 D4 -3.01028 0.00302 0.00000 0.06601 0.06597 -2.94431 D5 2.67105 0.00124 0.00000 -0.00976 -0.00942 2.66163 D6 -0.31448 0.00104 0.00000 -0.01944 -0.01931 -0.33379 D7 -0.74449 0.00110 0.00000 -0.03443 -0.03418 -0.77867 D8 2.55317 0.00090 0.00000 -0.04412 -0.04406 2.50910 D9 0.14384 -0.00007 0.00000 0.00659 0.00676 0.15060 D10 -3.13879 0.00232 0.00000 0.01116 0.01150 -3.12729 D11 -2.91522 -0.00081 0.00000 0.06442 0.06409 -2.85113 D12 0.08534 0.00158 0.00000 0.06899 0.06883 0.15416 D13 0.74892 -0.00278 0.00000 -0.02446 -0.02447 0.72444 D14 -2.63805 -0.00192 0.00000 -0.02087 -0.02087 -2.65891 D15 -2.47180 -0.00216 0.00000 -0.08090 -0.08113 -2.55293 D16 0.42442 -0.00129 0.00000 -0.07731 -0.07752 0.34690 D17 -1.27492 0.00084 0.00000 -0.01023 -0.01027 -1.28519 D18 2.11155 0.00018 0.00000 -0.01404 -0.01409 2.09746 D19 2.96962 -0.00120 0.00000 -0.03556 -0.03572 2.93390 D20 0.07291 -0.00186 0.00000 -0.03937 -0.03954 0.03337 D21 -0.15318 0.00369 0.00000 0.02125 0.02160 -0.13157 D22 3.13100 0.00116 0.00000 0.01670 0.01687 -3.13532 D23 2.81824 0.00480 0.00000 0.03659 0.03676 2.85500 D24 -0.18077 0.00227 0.00000 0.03203 0.03203 -0.14874 Item Value Threshold Converged? Maximum Force 0.022301 0.000450 NO RMS Force 0.004549 0.000300 NO Maximum Displacement 0.089685 0.001800 NO RMS Displacement 0.029949 0.001200 NO Predicted change in Energy=-1.265798D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 1 13:21:29 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.273412 2.033382 -0.950200 2 6 0 0.151650 1.159864 -0.315306 3 6 0 -0.050738 -1.387982 0.026970 4 6 0 1.203031 0.773063 0.605075 5 6 0 -1.219103 0.628018 -0.131628 6 6 0 -1.312038 -0.728652 0.144194 7 6 0 1.086733 -0.484762 -0.156172 8 1 0 2.149663 1.303611 0.578461 9 1 0 -2.064095 1.266761 -0.351877 10 1 0 -2.243297 -1.254913 0.296145 11 1 0 1.960537 -0.848620 -0.688093 12 1 0 0.064245 -2.459771 -0.057570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086715 0.000000 3 C 3.572907 2.578688 0.000000 4 C 2.207142 1.449869 2.564422 0.000000 5 C 2.207422 1.481743 2.335484 2.535844 0.000000 6 C 3.367518 2.433108 1.428053 2.965322 1.387540 7 C 2.762792 1.898552 1.463963 1.474838 2.560423 8 H 2.527783 2.193522 3.520025 1.085495 3.508452 9 H 2.531726 2.218623 3.353326 3.440001 1.081903 10 H 4.324359 3.455545 2.213025 4.010649 2.185724 11 H 3.349780 2.728563 2.201693 2.208156 3.549680 12 H 4.585735 3.629853 1.081250 3.491010 3.344684 6 7 8 9 10 6 C 0.000000 7 C 2.429775 0.000000 8 H 4.037580 2.206305 0.000000 9 H 2.189372 3.610243 4.315396 0.000000 10 H 1.080409 3.447728 5.091546 2.609767 0.000000 11 H 3.378881 1.085756 2.504401 4.559116 4.336591 12 H 2.220729 2.226177 4.349316 4.301569 2.627080 11 12 11 H 0.000000 12 H 2.566961 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): 6.5523580 4.8833209 3.0624831 Leave Link 202 at Wed Apr 1 13:21:31 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 202.9304243100 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 13:21:32 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.919D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Wed Apr 1 13:21:33 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 1 13:21:35 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= -228.082480657407 Leave Link 401 at Wed Apr 1 13:21:36 2009, MaxMem= 157286400 cpu: 0.2 (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 13:21:39 2009, MaxMem= 157286400 cpu: 1.5 (Enter /apps/gaussian/g03_e01/g03/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. 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-06 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. State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000268 CU -0.000166 UV -0.000376 TOTAL -227.769818 ITN= 1 MaxIt= 64 E= -227.7690079644 DE=-2.28D+02 Acc= 1.00D-06 Lan= 0 ITN= 2 MaxIt= 64 E= -227.7699130939 DE=-9.05D-04 Acc= 1.00D-06 Lan= 0 ITN= 3 MaxIt= 64 E= -227.7700010368 DE=-8.79D-05 Acc= 1.00D-06 Lan= 0 ITN= 4 MaxIt= 64 E= -227.7699827097 DE= 1.83D-05 Acc= 1.00D-06 Lan= 0 ITN= 5 MaxIt= 64 E= -227.7699445214 DE= 3.82D-05 Acc= 1.00D-06 Lan= 0 ITN= 6 MaxIt= 64 E= -227.7699186260 DE= 2.59D-05 Acc= 1.00D-06 Lan= 0 ITN= 7 MaxIt= 64 E= -227.7699028088 DE= 1.58D-05 Acc= 1.00D-06 Lan= 0 ITN= 8 MaxIt= 64 E= -227.7698937012 DE= 9.11D-06 Acc= 1.00D-06 Lan= 0 ITN= 9 MaxIt= 64 E= -227.7698885920 DE= 5.11D-06 Acc= 1.00D-06 Lan= 0 ITN= 10 MaxIt= 64 E= -227.7698857685 DE= 2.82D-06 Acc= 1.00D-06 Lan= 0 ITN= 11 MaxIt= 64 E= -227.7698842245 DE= 1.54D-06 Acc= 1.00D-06 Lan= 0 ITN= 12 MaxIt= 64 E= -227.7698833880 DE= 8.37D-07 Acc= 1.00D-06 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.7866887005 ( 124) 0.5902163 ( 135)-0.5875607 ( 76)-0.1790666 ( 40) 0.1764748 ( 141) 0.1551890 ( 93)-0.1422612 ( 116)-0.1217975 ( 149) 0.1210839 ( 158) 0.1187055 ( 107)-0.1081733 ( 120) 0.1017814 ( 147) 0.1014791 ( 140) 0.0935169 ( 75)-0.0820059 ( 113) 0.0811087 ( 137)-0.0791780 ( 74) 0.0788673 ( 125)-0.0714342 ( 86)-0.0699455 ( 73) 0.0659219 ( 36) 0.0654210 ( 47)-0.0618081 ( 83)-0.0591235 ( 98) 0.0540511 ( 175) 0.0517582 ( 156)-0.0513682 ( 102)-0.0506188 ( 136) 0.0491320 ( 163)-0.0483469 ( 39)-0.0468668 ( 165)-0.0448396 ( 129)-0.0417506 ( 143) 0.0394611 ( 69)-0.0380837 ( 56)-0.0378605 ( 157) 0.0378158 ( 154) 0.0346335 ( 43)-0.0344803 ( 19)-0.0339780 ( 90)-0.0337027 ( 87) 0.0302691 ( 131)-0.0300563 ( 24)-0.0296414 ( 35)-0.0290016 ( 42) 0.0289346 ( 96) 0.0274657 ( 130)-0.0265032 ( 173) 0.0262798 ( 29) 0.0262659 ( 109) 0.0257832 ( ( 2) EIGENVALUE -227.7698829393 ( 124) 0.5995187 ( 135) 0.5528629 ( 40)-0.1923126 ( 93) 0.1768428 ( 141) 0.1591240 ( 76)-0.1545492 ( 107) 0.1472686 ( 116)-0.1385524 ( 149)-0.1340719 ( 158)-0.1274001 ( 113)-0.1103223 ( 140)-0.1060866 ( 147) 0.0995742 ( 75) 0.0819192 ( 86)-0.0769475 ( 137)-0.0745372 ( 74)-0.0710309 ( 120) 0.0704413 ( 125)-0.0701455 ( 47)-0.0634645 ( 36) 0.0634150 ( 83)-0.0615711 ( 73) 0.0594706 ( 175)-0.0538892 ( 129)-0.0530597 ( 98)-0.0515328 ( 156)-0.0486616 ( 56) 0.0468616 ( 39)-0.0454192 ( 163) 0.0445668 ( 157) 0.0439844 ( 165) 0.0438448 ( 43) 0.0407834 ( 136)-0.0402152 ( 69) 0.0395745 ( 131) 0.0372558 ( 126)-0.0366051 ( 154) 0.0338534 ( 115)-0.0327006 ( 19)-0.0316600 ( 95)-0.0307371 ( 151)-0.0299579 ( 78) 0.0288180 ( 42) 0.0284594 ( 87)-0.0284294 ( 24) 0.0284047 ( 109)-0.0279779 ( 102)-0.0279740 ( 130) 0.0271576 ( 160) 0.0271157 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.656383D+00 2 -0.933305D+00 0.137857D+01 3 0.180741D+00 -0.124838D-02 0.197414D+00 4 0.216725D-01 -0.210379D+00 -0.367680D+00 0.174792D+01 5 0.249998D-02 0.138745D+00 0.811927D-03 0.243045D-01 0.124347D+00 6 0.140213D-02 0.514982D-02 -0.417559D-01 -0.561293D-03 0.138122D-02 6 6 0.189536D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 0.696970D+00 2 0.933283D+00 0.134344D+01 3 -0.180743D+00 0.124554D-02 0.217764D+00 4 -0.216654D-01 0.210382D+00 0.367690D+00 0.172156D+01 5 -0.250148D-02 -0.138744D+00 -0.808370D-03 -0.243067D-01 0.127678D+00 6 -0.140305D-02 -0.515205D-02 0.417523D-01 0.561780D-03 -0.137909D-02 6 6 0.189258D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 0.354970D+00 2 -0.106547D-01 -0.390198D+00 3 0.342591D-02 0.387743D+00 -0.212467D-01 4 0.389728D+00 0.178241D-01 0.518084D-01 0.525290D-01 5 0.422849D-01 -0.117018D-01 0.419023D-02 0.108813D+00 0.124653D-01 6 -0.940998D-01 -0.112897D-02 -0.913973D-03 -0.672084D-02 -0.526408D-02 6 6 -0.852032D-02 Density Matrix for State 1 1 2 3 4 5 1 0.656383D+00 2 -0.933305D+00 0.137857D+01 3 0.180741D+00 -0.124838D-02 0.197414D+00 4 0.216725D-01 -0.210379D+00 -0.367680D+00 0.174792D+01 5 0.249998D-02 0.138745D+00 0.811927D-03 0.243045D-01 0.124347D+00 6 0.140213D-02 0.514982D-02 -0.417559D-01 -0.561293D-03 0.138122D-02 6 6 0.189536D+01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.676676D+00 2 -0.112977D-04 0.136101D+01 3 -0.119277D-05 -0.142045D-05 0.207589D+00 4 0.359257D-05 0.171410D-05 0.514604D-05 0.173474D+01 5 -0.747698D-06 0.362566D-06 0.177847D-05 -0.111465D-05 0.126012D+00 6 -0.461944D-06 -0.111749D-05 -0.180165D-05 0.243224D-06 0.106387D-05 6 6 0.189397D+01 MCSCF converged. Leave Link 510 at Wed Apr 1 13:21:41 2009, MaxMem= 157286400 cpu: 1.3 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 36 NBasis= 36 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 36 NOA= 21 NOB= 21 NVA= 15 NVB= 15 Leave Link 801 at Wed Apr 1 13:21:43 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Not using compressed storage, NAtomX= 12. Will process 12 centers per pass. Leave Link 1101 at Wed Apr 1 13:21:44 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l1003.exe) Gradient Difference/Derivative Coupling Calculation CP-MCSCF equations will not be solved NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 6 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 12. State 2 State 1 Energy difference= -0.0168058 Derivative Coupling -0.0038020521 0.0077120249 0.0056494660 -0.0446191831 0.0513960729 0.0267733959 0.0273687535 0.0136256000 -0.0075829655 -0.0147066625 -0.0092775944 -0.0571417488 0.0180544043 0.0083707461 -0.0076004056 0.0018870393 0.0046258191 0.0033710566 0.0091211469 -0.0722120482 0.0346905703 0.0017792205 0.0011579474 0.0004780457 0.0016988048 -0.0014664664 -0.0024736223 -0.0004953232 -0.0002391711 0.0004036492 0.0041018821 -0.0057037813 0.0070464384 -0.0003880304 0.0020108509 -0.0036138799 Unscaled Gradient Difference -0.0016635814 0.0035143635 -0.0072296066 0.1412395578 -0.0031920958 0.0267726856 0.1299792518 0.0065424402 -0.0128665898 -0.0522761226 0.0877651480 -0.0063915514 -0.0684682575 -0.1080146723 0.0220817985 -0.0649370019 0.1143189336 -0.0093104332 -0.0757475049 -0.1138749140 -0.0175959336 -0.0020183274 0.0031444140 -0.0002690600 -0.0007473931 0.0031537047 0.0110841275 -0.0002710305 0.0004922240 0.0001425452 -0.0038697618 0.0055204672 0.0044106245 -0.0012198285 0.0006299870 -0.0108286067 Gradient of iOther State 0.0027892442 -0.0065168991 -0.0012089079 -0.0159698820 -0.0461876257 -0.0202012534 -0.0603420225 -0.0157421146 0.0066757528 0.0222455567 -0.0275156953 0.0349998358 0.0192050266 0.0298147985 -0.0004539766 0.0168231272 -0.0380492988 0.0018721804 0.0141835899 0.1052010986 -0.0152390478 0.0001005091 -0.0024623293 -0.0019991935 0.0007732863 0.0007884729 -0.0048054244 0.0008504928 -0.0003210053 -0.0002183997 -0.0014784946 0.0024456913 -0.0077905123 0.0008195663 -0.0014550931 0.0083689466 Gradient of iVec State. 0.0011256628 -0.0030025356 -0.0084385146 0.1252696757 -0.0493797215 0.0065714322 0.0696372293 -0.0091996744 -0.0061908369 -0.0300305659 0.0602494527 0.0286082843 -0.0492632308 -0.0781998737 0.0216278220 -0.0481138747 0.0762696347 -0.0074382528 -0.0615639149 -0.0086738154 -0.0328349814 -0.0019178183 0.0006820847 -0.0022682535 0.0000258932 0.0039421775 0.0062787031 0.0005794623 0.0001712187 -0.0000758545 -0.0053482565 0.0079661585 -0.0033798878 -0.0004002622 -0.0008251061 -0.0024596602 The angle between DerCp and UGrDif has cos= 0.079 and it is: 1.492 rad or : 85.49 degrees. The length**2 of DerCp is:0.0171 and GrDif is:0.1019 But the length of DerCp is:0.1309 and GrDif is:0.3192 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.1309) and UGrDif(L=0.3192) is 85.49 degs Angle of Force (L=0.2256) and UGrDif(L=0.3192) is 26.53 degs Angle of Force (L=0.2256) and DerCp (L=0.1309) is 111.05 degs Angle of UGrDif(L=0.3192) and DerCp (L=0.1309) is 85.49 degs Angle of UGrDif(L=0.3192) and Force (L=0.0266) is 90.00 degs Angle of Dercpl(L=0.1309) and Force (L=0.0266) is 90.00 degs Projected Gradient of iVec State. -0.0006138502 0.0004339888 0.0005139122 -0.0006625424 -0.0090094668 0.0089372996 0.0047058485 -0.0033467675 -0.0033928266 -0.0066708098 -0.0042651443 -0.0097505055 0.0091218325 -0.0010696456 0.0014741359 -0.0040865588 0.0046801970 0.0011831935 -0.0050537206 0.0122921469 0.0045486402 0.0007319307 -0.0005194482 -0.0017356487 0.0017815662 0.0007801234 -0.0028385975 0.0003884844 -0.0003299699 0.0001311856 0.0002464051 0.0000950927 -0.0010273008 0.0001114143 0.0002588937 0.0019565123 Projected Ivec Gradient: RMS= 0.00444 MAX= 0.01229 SCoeff= 0.1053017258088084 Scaled Projected Gradient of iVec State. -0.0007890282 0.0008040573 -0.0002473779 0.0142102267 -0.0093456000 0.0117565096 0.0183928880 -0.0026578373 -0.0047477007 -0.0121755757 0.0049766773 -0.0104235469 0.0019120069 -0.0124437770 0.0037993874 -0.0109245371 0.0167181780 0.0002027888 -0.0130300636 0.0003009219 0.0026957580 0.0005193974 -0.0001883360 -0.0017639812 0.0017028644 0.0011122139 -0.0016714197 0.0003599444 -0.0002781379 0.0001461958 -0.0001610875 0.0006764074 -0.0005628544 -0.0000170357 0.0003252324 0.0008162413 Leave Link 1003 at Wed Apr 1 13:21:47 2009, MaxMem= 157286400 cpu: 1.7 (Enter /apps/gaussian/g03_e01/g03/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000789028 -0.000804057 0.000247378 2 6 -0.014210227 0.009345600 -0.011756510 3 6 -0.018392888 0.002657837 0.004747701 4 6 0.012175576 -0.004976677 0.010423547 5 6 -0.001912007 0.012443777 -0.003799387 6 6 0.010924537 -0.016718178 -0.000202789 7 6 0.013030064 -0.000300922 -0.002695758 8 1 -0.000519397 0.000188336 0.001763981 9 1 -0.001702864 -0.001112214 0.001671420 10 1 -0.000359944 0.000278138 -0.000146196 11 1 0.000161087 -0.000676407 0.000562854 12 1 0.000017036 -0.000325232 -0.000816241 ------------------------------------------------------------------- Cartesian Forces: Max 0.018392888 RMS 0.007148219 Leave Link 716 at Wed Apr 1 13:21:48 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019432560 RMS 0.004025229 Search for a local minimum. Step number 39 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 32 33 34 35 36 37 38 39 Eigenvalues --- 0.01726 0.01793 0.02043 0.02225 0.02300 Eigenvalues --- 0.02588 0.03353 0.04345 0.06287 0.13785 Eigenvalues --- 0.14834 0.15606 0.15706 0.15832 0.16159 Eigenvalues --- 0.19669 0.21712 0.34346 0.34408 0.34991 Eigenvalues --- 0.36504 0.36566 0.36600 0.37817 0.40554 Eigenvalues --- 0.44623 0.53324 0.64198 0.83195 1.20292 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 Angle between quadratic step and forces= 69.34 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01728915 RMS(Int)= 0.00029188 Iteration 2 RMS(Cart)= 0.00030566 RMS(Int)= 0.00010421 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00010421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05359 -0.00067 0.00000 -0.00284 -0.00284 2.05075 R2 2.73985 0.01943 0.00000 0.02136 0.02139 2.76125 R3 2.80009 0.00160 0.00000 0.00019 0.00017 2.80026 R4 2.69863 -0.00992 0.00000 -0.00585 -0.00588 2.69275 R5 2.76649 0.00940 0.00000 0.01053 0.01057 2.77706 R6 2.04327 0.00038 0.00000 0.00085 0.00085 2.04412 R7 2.78704 0.00357 0.00000 0.00382 0.00387 2.79091 R8 2.05129 -0.00030 0.00000 -0.00129 -0.00129 2.05000 R9 2.62207 0.01184 0.00000 0.01269 0.01263 2.63470 R10 2.04450 0.00031 0.00000 0.00091 0.00091 2.04541 R11 2.04168 0.00015 0.00000 0.00011 0.00011 2.04178 R12 2.05178 0.00014 0.00000 -0.00030 -0.00030 2.05148 A1 2.09910 0.00150 0.00000 -0.00019 -0.00021 2.09889 A2 2.05397 0.00217 0.00000 0.01943 0.01934 2.07331 A3 2.09023 -0.00348 0.00000 -0.02174 -0.02168 2.06856 A4 1.99508 0.00355 0.00000 0.00484 0.00469 1.99977 A5 2.16277 -0.00171 0.00000 -0.01015 -0.01044 2.15234 A6 2.11667 -0.00178 0.00000 0.00011 -0.00023 2.11644 A7 1.41283 0.00288 0.00000 0.00963 0.00950 1.42233 A8 2.07880 0.00088 0.00000 0.01071 0.01042 2.08922 A9 2.06344 -0.00026 0.00000 0.01709 0.01688 2.08032 A10 2.02367 -0.00237 0.00000 -0.00199 -0.00197 2.02170 A11 2.07759 0.00325 0.00000 0.01784 0.01782 2.09541 A12 2.17173 -0.00078 0.00000 -0.01475 -0.01478 2.15695 A13 1.95622 0.00432 0.00000 0.00679 0.00679 1.96301 A14 2.15071 -0.00143 0.00000 -0.00073 -0.00076 2.14995 A15 2.16753 -0.00268 0.00000 -0.00456 -0.00459 2.16294 A16 2.12103 -0.00377 0.00000 -0.02139 -0.02124 2.09979 A17 2.07126 0.00147 0.00000 0.00693 0.00679 2.07805 A18 2.06601 0.00235 0.00000 0.01156 0.01145 2.07746 D1 -2.15740 0.00036 0.00000 0.00960 0.00969 -2.14771 D2 -0.10922 0.00173 0.00000 0.03566 0.03577 -0.07345 D3 1.29070 -0.00075 0.00000 0.01561 0.01562 1.30632 D4 -2.94431 0.00062 0.00000 0.04167 0.04171 -2.90260 D5 2.66163 0.00105 0.00000 0.00071 0.00086 2.66249 D6 -0.33379 0.00046 0.00000 -0.00571 -0.00568 -0.33947 D7 -0.77867 0.00205 0.00000 -0.00830 -0.00823 -0.78690 D8 2.50910 0.00145 0.00000 -0.01472 -0.01477 2.49433 D9 0.15060 -0.00002 0.00000 -0.00745 -0.00744 0.14316 D10 -3.12729 0.00145 0.00000 0.00386 0.00394 -3.12336 D11 -2.85113 -0.00043 0.00000 0.03419 0.03403 -2.81710 D12 0.15416 0.00103 0.00000 0.04549 0.04541 0.19957 D13 0.72444 -0.00086 0.00000 0.00139 0.00138 0.72582 D14 -2.65891 -0.00025 0.00000 -0.01078 -0.01077 -2.66968 D15 -2.55293 -0.00047 0.00000 -0.03995 -0.04007 -2.59300 D16 0.34690 0.00014 0.00000 -0.05213 -0.05222 0.29469 D17 -1.28519 0.00243 0.00000 -0.00878 -0.00880 -1.29399 D18 2.09746 0.00193 0.00000 0.00396 0.00396 2.10143 D19 2.93390 -0.00005 0.00000 -0.02788 -0.02800 2.90590 D20 0.03337 -0.00055 0.00000 -0.01513 -0.01523 0.01813 D21 -0.13157 0.00199 0.00000 0.01295 0.01300 -0.11857 D22 -3.13532 0.00039 0.00000 0.00115 0.00116 -3.13415 D23 2.85500 0.00299 0.00000 0.02289 0.02291 2.87791 D24 -0.14874 0.00138 0.00000 0.01109 0.01107 -0.13767 Item Value Threshold Converged? Maximum Force 0.019433 0.000450 NO RMS Force 0.004025 0.000300 NO Maximum Displacement 0.061707 0.001800 NO RMS Displacement 0.017268 0.001200 NO Predicted change in Energy=-6.765407D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 1 13:21:49 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.281897 2.037730 -0.971220 2 6 0 0.148381 1.166935 -0.337524 3 6 0 -0.048737 -1.388217 0.033493 4 6 0 1.197316 0.770192 0.599173 5 6 0 -1.219723 0.635067 -0.134441 6 6 0 -1.306219 -0.727693 0.147088 7 6 0 1.097716 -0.490310 -0.163981 8 1 0 2.139066 1.308509 0.611115 9 1 0 -2.079905 1.260948 -0.334220 10 1 0 -2.236750 -1.251702 0.311196 11 1 0 1.975077 -0.861852 -0.684286 12 1 0 0.051880 -2.459607 -0.076392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.085210 0.000000 3 C 3.585510 2.589462 0.000000 4 C 2.216028 1.461189 2.555656 0.000000 5 C 2.218676 1.481835 2.343734 2.529531 0.000000 6 C 3.379392 2.437278 1.424941 2.952241 1.394222 7 C 2.776361 1.917763 1.469554 1.476885 2.576406 8 H 2.546493 2.209703 3.520293 1.084814 3.505830 9 H 2.566567 2.230271 3.358412 3.442709 1.082383 10 H 4.336881 3.458249 2.209786 3.995472 2.189254 11 H 3.369981 2.751916 2.210903 2.217149 3.570692 12 H 4.591260 3.637211 1.081700 3.492852 3.346244 6 7 8 9 10 6 C 0.000000 7 C 2.435574 0.000000 8 H 4.028825 2.218317 0.000000 9 H 2.187450 3.632239 4.323845 0.000000 10 H 1.080465 3.453140 5.078621 2.598956 0.000000 11 H 3.387638 1.085598 2.532868 4.590393 4.345395 12 H 2.212217 2.231497 4.362076 4.295755 2.616694 11 12 11 H 0.000000 12 H 2.573139 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): 6.4735978 4.8904094 3.0563271 Leave Link 202 at Wed Apr 1 13:21:51 2009, MaxMem= 157286400 cpu: 0.0 (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 202.4693882854 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 13:21:52 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.933D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Wed Apr 1 13:21:53 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 1 13:21:54 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= -228.082304439364 Leave Link 401 at Wed Apr 1 13:21:56 2009, MaxMem= 157286400 cpu: 0.2 (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 13:21:58 2009, MaxMem= 157286400 cpu: 1.4 (Enter /apps/gaussian/g03_e01/g03/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. 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-06 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. State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000079 CU -0.000088 UV -0.000111 TOTAL -227.773101 ITN= 1 MaxIt= 64 E= -227.7728232645 DE=-2.28D+02 Acc= 1.00D-06 Lan= 0 ITN= 2 MaxIt= 64 E= -227.7731793139 DE=-3.56D-04 Acc= 1.00D-06 Lan= 0 ITN= 3 MaxIt= 64 E= -227.7732259112 DE=-4.66D-05 Acc= 1.00D-06 Lan= 0 ITN= 4 MaxIt= 64 E= -227.7732271661 DE=-1.25D-06 Acc= 1.00D-06 Lan= 0 ITN= 5 MaxIt= 64 E= -227.7732221552 DE= 5.01D-06 Acc= 1.00D-06 Lan= 0 ITN= 6 MaxIt= 64 E= -227.7732179847 DE= 4.17D-06 Acc= 1.00D-06 Lan= 0 ITN= 7 MaxIt= 64 E= -227.7732154022 DE= 2.58D-06 Acc= 1.00D-06 Lan= 0 ITN= 8 MaxIt= 64 E= -227.7732139877 DE= 1.41D-06 Acc= 1.00D-06 Lan= 0 ITN= 9 MaxIt= 64 E= -227.7732132792 DE= 7.09D-07 Acc= 1.00D-06 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.7874802170 ( 135) 0.6352131 ( 124)-0.5218078 ( 40)-0.1995033 ( 76) 0.1679646 ( 93) 0.1617604 ( 149)-0.1364293 ( 141)-0.1362219 ( 158)-0.1347482 ( 107) 0.1282608 ( 116) 0.1094575 ( 140)-0.1089874 ( 113)-0.0991373 ( 120)-0.0971572 ( 75) 0.0894688 ( 147)-0.0876728 ( 74)-0.0811050 ( 137) 0.0754488 ( 86) 0.0652722 ( 125) 0.0636467 ( 73)-0.0627065 ( 98)-0.0605697 ( 36)-0.0601947 ( 175)-0.0555864 ( 47) 0.0554813 ( 83) 0.0537670 ( 136)-0.0521528 ( 163) 0.0511603 ( 165) 0.0485979 ( 156) 0.0449158 ( 56) 0.0448178 ( 69) 0.0447970 ( 102) 0.0444081 ( 39) 0.0422417 ( 43) 0.0411928 ( 129) 0.0390737 ( 143)-0.0349369 ( 131) 0.0340229 ( 157)-0.0333315 ( 90) 0.0320648 ( 154)-0.0318075 ( 87)-0.0316262 ( 24) 0.0315890 ( 35) 0.0306354 ( 126)-0.0305454 ( 19) 0.0296295 ( 109)-0.0290310 ( 130) 0.0290182 ( 29)-0.0280297 ( 160) 0.0275584 ( 115)-0.0266813 ( ( 2) EIGENVALUE -227.7732129592 ( 124) 0.6530649 ( 135) 0.4865571 ( 141) 0.1779032 ( 40)-0.1739264 ( 76)-0.1733734 ( 93) 0.1639351 ( 116)-0.1499917 ( 107) 0.1370392 ( 149)-0.1186631 ( 158)-0.1174266 ( 147) 0.1077271 ( 113)-0.1042346 ( 140)-0.0966581 ( 86)-0.0871087 ( 120) 0.0866475 ( 137)-0.0832866 ( 125)-0.0773301 ( 75) 0.0757319 ( 73) 0.0739696 ( 47)-0.0700974 ( 36) 0.0697368 ( 83)-0.0686820 ( 74)-0.0637640 ( 129)-0.0576299 ( 156)-0.0526836 ( 39)-0.0480485 ( 98)-0.0470232 ( 157) 0.0468148 ( 175)-0.0458717 ( 56) 0.0426006 ( 163) 0.0389914 ( 154) 0.0387061 ( 43) 0.0376067 ( 69) 0.0373659 ( 165) 0.0367558 ( 126)-0.0355487 ( 136)-0.0353491 ( 102)-0.0351234 ( 19)-0.0343586 ( 131) 0.0341895 ( 90)-0.0321750 ( 78) 0.0319874 ( 42) 0.0316874 ( 95)-0.0302222 ( 96) 0.0297487 ( 143) 0.0297231 ( 142)-0.0291962 ( 115)-0.0289789 ( 57)-0.0272301 ( 109)-0.0268959 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.592938D+00 2 -0.895278D+00 0.145288D+01 3 0.174176D+00 -0.859465D-01 0.212264D+00 4 -0.546065D-01 -0.213497D+00 -0.379841D+00 0.172370D+01 5 -0.451180D-02 0.138345D+00 -0.101428D-02 -0.503470D-02 0.123588D+00 6 0.165416D-01 0.368874D-02 -0.472937D-01 0.957721D-03 0.191636D-02 6 6 0.189463D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 0.771079D+00 2 0.895260D+00 0.126273D+01 3 -0.174185D+00 0.859386D-01 0.222413D+00 4 0.546352D-01 0.213495D+00 0.379847D+00 0.172391D+01 5 0.450920D-02 -0.138339D+00 0.101897D-02 0.502935D-02 0.131479D+00 6 -0.165474D-01 -0.368936D-02 0.472912D-01 -0.956374D-03 -0.191144D-02 6 6 0.188838D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 -0.338285D+00 2 0.200144D+00 0.373225D+00 3 -0.420472D-01 -0.375417D+00 0.230619D-01 4 -0.389019D+00 0.244178D-01 0.313089D-01 -0.544350D-01 5 -0.448732D-01 -0.209274D-01 -0.324487D-02 -0.110213D+00 -0.119614D-01 6 0.867780D-01 0.115400D-02 0.933692D-02 0.358185D-02 0.405713D-02 6 6 0.839500D-02 Density Matrix for State 1 1 2 3 4 5 1 0.592938D+00 2 -0.895278D+00 0.145288D+01 3 0.174176D+00 -0.859465D-01 0.212264D+00 4 -0.546065D-01 -0.213497D+00 -0.379841D+00 0.172370D+01 5 -0.451180D-02 0.138345D+00 -0.101428D-02 -0.503470D-02 0.123588D+00 6 0.165416D-01 0.368874D-02 -0.472937D-01 0.957721D-03 0.191636D-02 6 6 0.189463D+01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.682009D+00 2 -0.874976D-05 0.135781D+01 3 -0.462325D-05 -0.391615D-05 0.217339D+00 4 0.143485D-04 -0.119356D-05 0.299382D-05 0.172381D+01 5 -0.130065D-05 0.305362D-05 0.234577D-05 -0.267323D-05 0.127534D+00 6 -0.293004D-05 -0.311166D-06 -0.126252D-05 0.673252D-06 0.245998D-05 6 6 0.189151D+01 MCSCF converged. Leave Link 510 at Wed Apr 1 13:22:01 2009, MaxMem= 157286400 cpu: 1.1 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 36 NBasis= 36 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 36 NOA= 21 NOB= 21 NVA= 15 NVB= 15 Leave Link 801 at Wed Apr 1 13:22:02 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Not using compressed storage, NAtomX= 12. Will process 12 centers per pass. Leave Link 1101 at Wed Apr 1 13:22:03 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1003.exe) Gradient Difference/Derivative Coupling Calculation CP-MCSCF equations will not be solved NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 6 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 12. State 2 State 1 Energy difference= -0.0142673 Derivative Coupling 0.0034453684 -0.0069958005 -0.0061058595 0.0576576649 -0.0489299406 -0.0224652196 -0.0131554816 -0.0122628273 0.0061357791 0.0080605765 0.0182462308 0.0535237281 -0.0243827309 -0.0190657568 0.0096116685 -0.0081344033 0.0071211787 -0.0042331174 -0.0164834143 0.0565618962 -0.0353669695 -0.0019391765 -0.0007970422 -0.0002635122 -0.0015634469 0.0017025310 0.0036495044 0.0004492798 0.0002743190 -0.0003229304 -0.0041859323 0.0059516129 -0.0064081112 0.0002316962 -0.0018064012 0.0022450397 Unscaled Gradient Difference -0.0032019849 0.0065969569 -0.0045104919 0.1169683547 0.0180030536 0.0348440836 0.1377906323 0.0107143394 -0.0156000214 -0.0556223709 0.0819653733 -0.0283171197 -0.0584426802 -0.1017426011 0.0188123432 -0.0625101570 0.1124201519 -0.0082315344 -0.0700406741 -0.1388284183 -0.0017285616 -0.0010431679 0.0031490436 -0.0000671572 0.0002266894 0.0024470384 0.0096763125 -0.0004071800 0.0004584444 0.0005573770 -0.0022826961 0.0032787475 0.0064717025 -0.0014347653 0.0015378702 -0.0119069325 Gradient of iOther State 0.0044966108 -0.0092044560 -0.0019715087 -0.0117778950 -0.0511876697 -0.0331929028 -0.0692740298 -0.0179829559 0.0119388544 0.0291042559 -0.0268810467 0.0519502266 0.0160710906 0.0345028915 0.0008466587 0.0168685653 -0.0448413035 0.0014765311 0.0177631672 0.1167907355 -0.0263498554 -0.0011407681 -0.0023478760 -0.0004867394 -0.0010905254 0.0000991553 -0.0029793191 0.0008671850 -0.0003047801 -0.0002288775 -0.0021073283 0.0033645973 -0.0088807401 0.0002196718 -0.0020072918 0.0078776723 Gradient of iVec State. 0.0012946259 -0.0026074991 -0.0064820007 0.1051904597 -0.0331846161 0.0016511807 0.0685166024 -0.0072686165 -0.0036611670 -0.0265181150 0.0550843266 0.0236331069 -0.0423715895 -0.0672397096 0.0196590019 -0.0456415916 0.0675788484 -0.0067550034 -0.0522775069 -0.0220376828 -0.0280784170 -0.0021839360 0.0008011677 -0.0005538967 -0.0008638360 0.0025461938 0.0066969934 0.0004600050 0.0001536643 0.0003284995 -0.0043900244 0.0066433448 -0.0024090377 -0.0012150935 -0.0004694216 -0.0040292602 The angle between DerCp and UGrDif has cos= 0.020 and it is: 1.551 rad or : 88.87 degrees. The length**2 of DerCp is:0.0160 and GrDif is:0.1005 But the length of DerCp is:0.1264 and GrDif is:0.3170 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.1264) and UGrDif(L=0.3170) is 88.87 degs Angle of Force (L=0.1970) and UGrDif(L=0.3170) is 30.86 degs Angle of Force (L=0.1970) and DerCp (L=0.1264) is 58.46 degs Angle of UGrDif(L=0.3170) and DerCp (L=0.1264) is 88.87 degs Angle of UGrDif(L=0.3170) and Force (L=0.0164) is 90.00 degs Angle of Dercpl(L=0.1264) and Force (L=0.0164) is 90.00 degs Projected Gradient of iVec State. 0.0002640215 -0.0005651445 0.0007156544 -0.0020001839 -0.0040613865 0.0010060628 0.0062335031 -0.0032406825 -0.0002768610 -0.0035465595 -0.0025419499 -0.0036764435 0.0076928125 0.0014631803 0.0021521351 -0.0062559555 0.0026721190 0.0009269575 -0.0023311789 0.0065346844 0.0007461478 -0.0001033328 -0.0002304702 -0.0003105062 0.0002505489 -0.0000879914 -0.0012862825 0.0003201484 -0.0003046063 0.0002894277 0.0001174889 0.0002170057 -0.0007644555 -0.0006413126 0.0001452417 0.0004781633 Projected Ivec Gradient: RMS= 0.00274 MAX= 0.00769 SCoeff= 9.0016314984382966E-002 Scaled Projected Gradient of iVec State. -0.0000242094 0.0000286892 0.0003096365 0.0085288763 -0.0024408179 0.0041425988 0.0186369080 -0.0022762172 -0.0016811175 -0.0085534803 0.0048362710 -0.0062254462 0.0024320178 -0.0076953137 0.0038455530 -0.0118828894 0.0127917668 0.0001859851 -0.0086359823 -0.0059621382 0.0005905490 -0.0001972350 0.0000529951 -0.0003165515 0.0002709546 0.0001322820 -0.0004152565 0.0002834955 -0.0002633388 0.0003396008 -0.0000879910 0.0005121465 -0.0001818966 -0.0007704649 0.0002836752 -0.0005936548 Leave Link 1003 at Wed Apr 1 13:22:06 2009, MaxMem= 157286400 cpu: 1.7 (Enter /apps/gaussian/g03_e01/g03/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000024209 -0.000028689 -0.000309637 2 6 -0.008528876 0.002440818 -0.004142599 3 6 -0.018636908 0.002276217 0.001681117 4 6 0.008553480 -0.004836271 0.006225446 5 6 -0.002432018 0.007695314 -0.003845553 6 6 0.011882889 -0.012791767 -0.000185985 7 6 0.008635982 0.005962138 -0.000590549 8 1 0.000197235 -0.000052995 0.000316551 9 1 -0.000270955 -0.000132282 0.000415256 10 1 -0.000283496 0.000263339 -0.000339601 11 1 0.000087991 -0.000512146 0.000181897 12 1 0.000770465 -0.000283675 0.000593655 ------------------------------------------------------------------- Cartesian Forces: Max 0.018636908 RMS 0.005487032 Leave Link 716 at Wed Apr 1 13:22:07 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011154419 RMS 0.002771510 Search for a local minimum. Step number 40 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 32 33 34 35 36 37 38 39 40 Eigenvalues --- 0.01802 0.01963 0.02103 0.02232 0.02306 Eigenvalues --- 0.02631 0.03430 0.04199 0.06404 0.13620 Eigenvalues --- 0.14690 0.15603 0.15738 0.15861 0.16109 Eigenvalues --- 0.20089 0.22008 0.34314 0.34420 0.34901 Eigenvalues --- 0.36481 0.36564 0.36614 0.38607 0.39995 Eigenvalues --- 0.46024 0.51097 0.59124 0.66244 1.15424 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 Angle between quadratic step and forces= 54.18 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00848440 RMS(Int)= 0.00006256 Iteration 2 RMS(Cart)= 0.00007255 RMS(Int)= 0.00002132 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05075 0.00020 0.00000 -0.00091 -0.00091 2.04984 R2 2.76125 0.01090 0.00000 0.01757 0.01758 2.77883 R3 2.80026 0.00032 0.00000 0.00498 0.00499 2.80525 R4 2.69275 -0.01115 0.00000 -0.01394 -0.01396 2.67879 R5 2.77706 0.00858 0.00000 0.01610 0.01609 2.79315 R6 2.04412 0.00028 0.00000 0.00098 0.00098 2.04510 R7 2.79091 -0.00142 0.00000 0.00317 0.00318 2.79409 R8 2.05000 0.00025 0.00000 -0.00041 -0.00041 2.04959 R9 2.63470 0.00724 0.00000 0.01379 0.01379 2.64848 R10 2.04541 0.00004 0.00000 -0.00002 -0.00002 2.04539 R11 2.04178 0.00006 0.00000 0.00026 0.00026 2.04204 R12 2.05148 0.00021 0.00000 -0.00003 -0.00003 2.05146 A1 2.09889 0.00034 0.00000 -0.00289 -0.00289 2.09600 A2 2.07331 -0.00025 0.00000 0.00750 0.00750 2.08080 A3 2.06856 0.00016 0.00000 -0.00326 -0.00326 2.06529 A4 1.99977 0.00234 0.00000 0.00587 0.00585 2.00562 A5 2.15234 -0.00068 0.00000 -0.00233 -0.00232 2.15001 A6 2.11644 -0.00160 0.00000 -0.00360 -0.00359 2.11284 A7 1.42233 -0.00054 0.00000 0.00351 0.00350 1.42583 A8 2.08922 0.00138 0.00000 0.00531 0.00525 2.09448 A9 2.08032 0.00000 0.00000 0.00939 0.00932 2.08964 A10 2.02170 -0.00213 0.00000 -0.00541 -0.00540 2.01629 A11 2.09541 0.00140 0.00000 0.01017 0.01016 2.10557 A12 2.15695 0.00078 0.00000 -0.00429 -0.00430 2.15265 A13 1.96301 0.00214 0.00000 0.00607 0.00604 1.96905 A14 2.14995 -0.00058 0.00000 0.00049 0.00049 2.15043 A15 2.16294 -0.00153 0.00000 -0.00543 -0.00544 2.15750 A16 2.09979 -0.00104 0.00000 -0.01328 -0.01328 2.08651 A17 2.07805 0.00031 0.00000 0.00130 0.00126 2.07932 A18 2.07746 0.00071 0.00000 0.00879 0.00874 2.08619 D1 -2.14771 0.00042 0.00000 0.00993 0.00993 -2.13778 D2 -0.07345 0.00032 0.00000 0.02358 0.02359 -0.04986 D3 1.30632 -0.00043 0.00000 0.00372 0.00374 1.31007 D4 -2.90260 -0.00053 0.00000 0.01737 0.01740 -2.88520 D5 2.66249 0.00023 0.00000 -0.00055 -0.00053 2.66196 D6 -0.33947 -0.00018 0.00000 -0.00367 -0.00368 -0.34314 D7 -0.78690 0.00118 0.00000 0.00372 0.00374 -0.78316 D8 2.49433 0.00077 0.00000 0.00060 0.00059 2.49492 D9 0.14316 0.00045 0.00000 -0.00835 -0.00837 0.13479 D10 -3.12336 0.00061 0.00000 0.00090 0.00090 -3.12245 D11 -2.81710 0.00022 0.00000 -0.00765 -0.00766 -2.82476 D12 0.19957 0.00038 0.00000 0.00160 0.00161 0.20118 D13 0.72582 0.00082 0.00000 0.00899 0.00898 0.73480 D14 -2.66968 0.00082 0.00000 -0.00390 -0.00387 -2.67355 D15 -2.59300 0.00114 0.00000 0.00843 0.00841 -2.58459 D16 0.29469 0.00114 0.00000 -0.00447 -0.00444 0.29024 D17 -1.29399 0.00180 0.00000 -0.00245 -0.00243 -1.29642 D18 2.10143 0.00186 0.00000 0.01152 0.01157 2.11300 D19 2.90590 0.00051 0.00000 -0.01188 -0.01191 2.89399 D20 0.01813 0.00057 0.00000 0.00209 0.00209 0.02022 D21 -0.11857 0.00038 0.00000 0.00398 0.00397 -0.11460 D22 -3.13415 0.00013 0.00000 -0.00585 -0.00584 -3.14000 D23 2.87791 0.00084 0.00000 0.00851 0.00849 2.88640 D24 -0.13767 0.00060 0.00000 -0.00133 -0.00132 -0.13900 Item Value Threshold Converged? Maximum Force 0.011154 0.000450 NO RMS Force 0.002772 0.000300 NO Maximum Displacement 0.029186 0.001800 NO RMS Displacement 0.008481 0.001200 NO Predicted change in Energy=-3.496777D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 1 13:22:08 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.285684 2.043800 -0.974921 2 6 0 0.145410 1.173416 -0.342948 3 6 0 -0.051945 -1.387062 0.033843 4 6 0 1.200653 0.767030 0.597082 5 6 0 -1.224693 0.640242 -0.137490 6 6 0 -1.303407 -0.730443 0.144074 7 6 0 1.105144 -0.491099 -0.173730 8 1 0 2.139216 1.309780 0.626559 9 1 0 -2.091884 1.258830 -0.329481 10 1 0 -2.233364 -1.253718 0.314548 11 1 0 1.982047 -0.870935 -0.688762 12 1 0 0.047141 -2.459840 -0.068774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.084728 0.000000 3 C 3.591992 2.595567 0.000000 4 C 2.222274 1.470491 2.554673 0.000000 5 C 2.225422 1.484476 2.348330 2.537317 0.000000 6 C 3.387297 2.441504 1.417553 2.952620 1.401518 7 C 2.781929 1.928817 1.478071 1.478567 2.590249 8 H 2.557167 2.221217 3.524976 1.084595 3.513963 9 H 2.585653 2.238964 3.360670 3.455602 1.082373 10 H 4.345338 3.461481 2.203444 3.994462 2.192907 11 H 3.384555 2.769873 2.219385 2.224163 3.587581 12 H 4.600084 3.644911 1.082220 3.490938 3.351536 6 7 8 9 10 6 C 0.000000 7 C 2.441190 0.000000 8 H 4.030751 2.225518 0.000000 9 H 2.191611 3.647945 4.338066 0.000000 10 H 1.080601 3.459140 5.078221 2.597632 0.000000 11 H 3.392280 1.085583 2.551527 4.611062 4.350040 12 H 2.204563 2.237483 4.366955 4.297896 2.608135 11 12 11 H 0.000000 12 H 2.579315 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): 6.4298083 4.8753399 3.0438615 Leave Link 202 at Wed Apr 1 13:22:10 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 202.0136529703 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 13:22:11 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.945D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Wed Apr 1 13:22:12 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 1 13:22:13 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69D-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= -228.081155866900 Leave Link 401 at Wed Apr 1 13:22:15 2009, MaxMem= 157286400 cpu: 0.2 (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 13:22:18 2009, MaxMem= 157286400 cpu: 1.5 (Enter /apps/gaussian/g03_e01/g03/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. 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-06 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. State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000019 CU -0.000039 UV -0.000021 TOTAL -227.776285 ITN= 1 MaxIt= 64 E= -227.7762067514 DE=-2.28D+02 Acc= 1.00D-06 Lan= 0 ITN= 2 MaxIt= 64 E= -227.7763956422 DE=-1.89D-04 Acc= 1.00D-06 Lan= 0 ITN= 3 MaxIt= 64 E= -227.7764636869 DE=-6.80D-05 Acc= 1.00D-06 Lan= 0 ITN= 4 MaxIt= 64 E= -227.7764930047 DE=-2.93D-05 Acc= 1.00D-06 Lan= 0 ITN= 5 MaxIt= 64 E= -227.7765076448 DE=-1.46D-05 Acc= 1.00D-06 Lan= 0 ITN= 6 MaxIt= 64 E= -227.7765154489 DE=-7.80D-06 Acc= 1.00D-06 Lan= 0 ITN= 7 MaxIt= 64 E= -227.7765197717 DE=-4.32D-06 Acc= 1.00D-06 Lan= 0 ITN= 8 MaxIt= 64 E= -227.7765222255 DE=-2.45D-06 Acc= 1.00D-06 Lan= 0 ITN= 9 MaxIt= 64 E= -227.7765236434 DE=-1.42D-06 Acc= 1.00D-06 Lan= 0 ITN= 10 MaxIt= 64 E= -227.7765244748 DE=-8.31D-07 Acc= 1.00D-06 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.7855272910 ( 135) 0.6599281 ( 124)-0.4741984 ( 40)-0.2144496 ( 93) 0.1790303 ( 76) 0.1528348 ( 149)-0.1476834 ( 158)-0.1470987 ( 107) 0.1462223 ( 141)-0.1249643 ( 140)-0.1205192 ( 113)-0.1150042 ( 116) 0.1030669 ( 75) 0.0938818 ( 120)-0.0872050 ( 74)-0.0826613 ( 147)-0.0775309 ( 137) 0.0707503 ( 98)-0.0646303 ( 86) 0.0625791 ( 73)-0.0588058 ( 175)-0.0578817 ( 125) 0.0574693 ( 36)-0.0544511 ( 163) 0.0527100 ( 136)-0.0526235 ( 47) 0.0508441 ( 56) 0.0504806 ( 83) 0.0502468 ( 165) 0.0501063 ( 69) 0.0495652 ( 43) 0.0460919 ( 156) 0.0393245 ( 129) 0.0381745 ( 39) 0.0376812 ( 131) 0.0373602 ( 102) 0.0369348 ( 126)-0.0364599 ( 87)-0.0330434 ( 24) 0.0323854 ( 109)-0.0316587 ( 95)-0.0315368 ( 35) 0.0310521 ( 157)-0.0308827 ( 130) 0.0302587 ( 90) 0.0297204 ( 160) 0.0296122 ( 143)-0.0292501 ( 154)-0.0292152 ( 115)-0.0286877 ( 29)-0.0284431 ( ( 2) EIGENVALUE -227.7765249688 ( 124) 0.6848684 ( 135) 0.4441819 ( 76)-0.1909101 ( 141) 0.1883984 ( 40)-0.1568709 ( 116)-0.1561316 ( 93) 0.1466528 ( 107) 0.1226090 ( 147) 0.1112999 ( 158)-0.1083264 ( 149)-0.1072283 ( 120) 0.1007308 ( 113)-0.0945727 ( 86)-0.0938374 ( 137)-0.0916796 ( 140)-0.0880385 ( 73) 0.0832610 ( 125)-0.0815988 ( 47)-0.0740508 ( 83)-0.0734455 ( 36) 0.0732738 ( 75) 0.0695011 ( 129)-0.0599209 ( 74)-0.0591250 ( 156)-0.0544705 ( 39)-0.0499207 ( 157) 0.0478780 ( 98)-0.0438746 ( 154) 0.0415733 ( 102)-0.0412863 ( 175)-0.0405316 ( 56) 0.0385158 ( 90)-0.0371965 ( 19)-0.0358320 ( 163) 0.0356419 ( 69) 0.0351317 ( 43) 0.0342082 ( 143) 0.0341647 ( 78) 0.0337420 ( 42) 0.0335376 ( 165) 0.0330045 ( 136)-0.0329125 ( 126)-0.0322551 ( 96) 0.0316631 ( 131) 0.0303383 ( 142)-0.0302925 ( 57)-0.0296180 ( 104)-0.0291876 ( 95)-0.0276777 ( 59)-0.0255805 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.555977D+00 2 -0.849805D+00 0.149429D+01 3 0.167795D+00 -0.138292D+00 0.226618D+00 4 -0.116268D+00 -0.206698D+00 -0.371777D+00 0.170616D+01 5 -0.116949D-01 0.133310D+00 -0.144929D-02 -0.286965D-01 0.123056D+00 6 0.263216D-01 0.129761D-02 -0.502902D-01 0.859381D-03 0.176125D-02 6 6 0.189390D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 0.813737D+00 2 0.849821D+00 0.121368D+01 3 -0.167797D+00 0.138291D+00 0.223218D+00 4 0.116276D+00 0.206693D+00 0.371772D+00 0.173024D+01 5 0.116950D-01 -0.133309D+00 0.144885D-02 0.286963D-01 0.133088D+00 6 -0.263226D-01 -0.129679D-02 0.502933D-01 -0.858730D-03 -0.176049D-02 6 6 0.188604D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 -0.321921D+00 2 0.318249D+00 0.354125D+00 3 -0.654872D-01 -0.359692D+00 0.235655D-01 4 -0.376802D+00 0.601683D-01 0.102720D+00 -0.525970D-01 5 -0.441744D-01 -0.440338D-01 -0.141166D-02 -0.104478D+00 -0.113004D-01 6 0.799340D-01 0.114496D-02 0.168108D-01 0.159589D-02 0.313677D-02 6 6 0.812768D-02 Density Matrix for State 1 1 2 3 4 5 1 0.555977D+00 2 -0.849805D+00 0.149429D+01 3 0.167795D+00 -0.138292D+00 0.226618D+00 4 -0.116268D+00 -0.206698D+00 -0.371777D+00 0.170616D+01 5 -0.116949D-01 0.133310D+00 -0.144929D-02 -0.286965D-01 0.123056D+00 6 0.263216D-01 0.129761D-02 -0.502902D-01 0.859381D-03 0.176125D-02 6 6 0.189390D+01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.684857D+00 2 0.778397D-05 0.135399D+01 3 -0.114681D-05 -0.804083D-06 0.224918D+00 4 0.426770D-05 -0.260213D-05 -0.230783D-05 0.171820D+01 5 0.675945D-07 0.517322D-06 -0.217233D-06 -0.102440D-06 0.128072D+00 6 -0.488020D-06 0.409269D-06 0.154213D-05 0.325659D-06 0.381478D-06 6 6 0.188997D+01 MCSCF converged. Leave Link 510 at Wed Apr 1 13:22:20 2009, MaxMem= 157286400 cpu: 1.2 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 36 NBasis= 36 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 36 NOA= 21 NOB= 21 NVA= 15 NVB= 15 Leave Link 801 at Wed Apr 1 13:22:21 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Not using compressed storage, NAtomX= 12. Will process 12 centers per pass. Leave Link 1101 at Wed Apr 1 13:22:23 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1003.exe) Gradient Difference/Derivative Coupling Calculation CP-MCSCF equations will not be solved NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 6 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 12. State 2 State 1 Energy difference= -0.0090023 Derivative Coupling 0.0030555537 -0.0062300384 -0.0062966648 0.0663436569 -0.0454773851 -0.0191169956 -0.0014994929 -0.0107836022 0.0049476957 0.0033636707 0.0245778387 0.0498810528 -0.0288703840 -0.0267424722 0.0106759290 -0.0127077501 0.0154936451 -0.0048352763 -0.0224994903 0.0430604272 -0.0346281975 -0.0019802753 -0.0005678734 -0.0001726950 -0.0014531221 0.0018396158 0.0044005352 0.0003919750 0.0002948453 -0.0002668345 -0.0042289021 0.0061168443 -0.0058273543 0.0000845604 -0.0015818451 0.0012388053 Unscaled Gradient Difference -0.0042523785 0.0087267862 -0.0022359598 0.0958972752 0.0331640413 0.0395916483 0.1375797151 0.0123277194 -0.0168140594 -0.0561058730 0.0749894177 -0.0426503062 -0.0496692645 -0.0941067088 0.0155771248 -0.0593493208 0.1079377588 -0.0069380397 -0.0615473594 -0.1517122083 0.0087009540 -0.0003274254 0.0031901557 -0.0000612503 0.0007322155 0.0018224857 0.0082935088 -0.0005094007 0.0003882072 0.0005896111 -0.0009380614 0.0013785567 0.0082562385 -0.0015101220 0.0018937884 -0.0123094702 Gradient of iOther State 0.0053897506 -0.0107659959 -0.0029671135 -0.0050840885 -0.0547399961 -0.0409093031 -0.0776041392 -0.0188823894 0.0150084460 0.0348430420 -0.0243328312 0.0638479744 0.0090458862 0.0364672160 0.0011295160 0.0194322087 -0.0506197668 0.0009746246 0.0193391090 0.1238741435 -0.0337947419 -0.0017380995 -0.0024425380 0.0003689059 -0.0018420689 -0.0001147697 -0.0016691432 0.0007996789 -0.0001558901 -0.0000809371 -0.0026896613 0.0041457364 -0.0097625682 0.0001083821 -0.0024329187 0.0078543402 Gradient of iVec State. 0.0011373720 -0.0020392097 -0.0052030733 0.0908131866 -0.0215759548 -0.0013176548 0.0599755759 -0.0065546700 -0.0018056134 -0.0212628310 0.0506565865 0.0211976682 -0.0406233783 -0.0576394928 0.0167066408 -0.0399171121 0.0573179919 -0.0059634151 -0.0422082504 -0.0278380647 -0.0250937879 -0.0020655249 0.0007476177 0.0003076556 -0.0011098534 0.0017077160 0.0066243656 0.0002902782 0.0002323171 0.0005086740 -0.0036277227 0.0055242931 -0.0015063297 -0.0014017399 -0.0005391304 -0.0044551300 The angle between DerCp and UGrDif has cos= 0.109 and it is: 1.462 rad or : 83.75 degrees. The length**2 of DerCp is:0.0159 and GrDif is:0.0959 But the length of DerCp is:0.1263 and GrDif is:0.3097 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.1263) and UGrDif(L=0.3097) is 83.75 degs Angle of Force (L=0.1713) and UGrDif(L=0.3097) is 35.39 degs Angle of Force (L=0.1713) and DerCp (L=0.1263) is 48.56 degs Angle of UGrDif(L=0.3097) and DerCp (L=0.1263) is 83.75 degs Angle of UGrDif(L=0.3097) and Force (L=0.0095) is 90.00 degs Angle of Dercpl(L=0.1263) and Force (L=0.0095) is 90.00 degs Projected Gradient of iVec State. 0.0005023841 -0.0007680240 0.0006802141 -0.0012624475 0.0004052093 -0.0027463935 0.0039321920 -0.0031991285 0.0012956667 -0.0005729895 0.0001323017 -0.0003020736 0.0027463454 0.0025389850 0.0018294537 -0.0052355961 0.0002357524 0.0007259826 0.0010901942 0.0013893315 -0.0014723447 -0.0003715495 -0.0001325310 0.0004689823 -0.0002712971 -0.0004974433 -0.0002868161 0.0001938026 -0.0001610894 0.0004733458 0.0000891223 0.0001390782 -0.0003562040 -0.0008401608 -0.0000824419 -0.0003098133 Projected Ivec Gradient: RMS= 0.00159 MAX= 0.00524 SCoeff= 5.8141464510401386E-002 Scaled Projected Gradient of iVec State. 0.0002551446 -0.0002606359 0.0005502121 0.0043131605 0.0023334152 -0.0004444770 0.0119312781 -0.0024823768 0.0003180726 -0.0038350671 0.0044922963 -0.0027818249 -0.0001414984 -0.0029325169 0.0027351305 -0.0086862525 0.0065114117 0.0003225949 -0.0024882594 -0.0074314385 -0.0009664585 -0.0003905865 0.0000529493 0.0004654211 -0.0002287250 -0.0003914813 0.0001953806 0.0001641853 -0.0001385185 0.0005076267 0.0000345820 0.0002192295 0.0001238258 -0.0009279615 0.0000276658 -0.0010255039 Leave Link 1003 at Wed Apr 1 13:22:26 2009, MaxMem= 157286400 cpu: 1.7 (Enter /apps/gaussian/g03_e01/g03/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000255145 0.000260636 -0.000550212 2 6 -0.004313160 -0.002333415 0.000444477 3 6 -0.011931278 0.002482377 -0.000318073 4 6 0.003835067 -0.004492296 0.002781825 5 6 0.000141498 0.002932517 -0.002735131 6 6 0.008686253 -0.006511412 -0.000322595 7 6 0.002488259 0.007431438 0.000966458 8 1 0.000390587 -0.000052949 -0.000465421 9 1 0.000228725 0.000391481 -0.000195381 10 1 -0.000164185 0.000138518 -0.000507627 11 1 -0.000034582 -0.000219230 -0.000123826 12 1 0.000927962 -0.000027666 0.001025504 ------------------------------------------------------------------- Cartesian Forces: Max 0.011931278 RMS 0.003396202 Leave Link 716 at Wed Apr 1 13:22:27 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008770919 RMS 0.001736379 Search for a local minimum. Step number 41 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 32 33 34 35 36 37 38 39 40 41 Eigenvalues --- 0.01801 0.02024 0.02051 0.02244 0.02301 Eigenvalues --- 0.02642 0.03478 0.04630 0.06405 0.13586 Eigenvalues --- 0.14662 0.15556 0.15758 0.15835 0.16092 Eigenvalues --- 0.19582 0.22301 0.34274 0.34454 0.34510 Eigenvalues --- 0.36501 0.36561 0.36616 0.38186 0.40113 Eigenvalues --- 0.42268 0.47465 0.55993 0.65127 1.12945 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 Angle between quadratic step and forces= 65.65 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00838689 RMS(Int)= 0.00009955 Iteration 2 RMS(Cart)= 0.00009043 RMS(Int)= 0.00003086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04984 0.00054 0.00000 0.00045 0.00045 2.05029 R2 2.77883 0.00336 0.00000 0.00982 0.00981 2.78864 R3 2.80525 -0.00203 0.00000 0.00279 0.00278 2.80803 R4 2.67879 -0.00877 0.00000 -0.01613 -0.01612 2.66267 R5 2.79315 0.00387 0.00000 0.01067 0.01069 2.80383 R6 2.04510 0.00000 0.00000 0.00027 0.00027 2.04537 R7 2.79409 -0.00445 0.00000 -0.00025 -0.00025 2.79384 R8 2.04959 0.00040 0.00000 0.00030 0.00030 2.04989 R9 2.64848 0.00201 0.00000 0.00991 0.00991 2.65839 R10 2.04539 0.00006 0.00000 -0.00026 -0.00026 2.04512 R11 2.04204 0.00000 0.00000 0.00024 0.00024 2.04228 R12 2.05146 0.00016 0.00000 0.00016 0.00016 2.05162 A1 2.09600 -0.00018 0.00000 -0.00264 -0.00266 2.09334 A2 2.08080 -0.00117 0.00000 -0.00075 -0.00077 2.08003 A3 2.06529 0.00147 0.00000 0.00683 0.00678 2.07207 A4 2.00562 0.00106 0.00000 0.00474 0.00467 2.01029 A5 2.15001 0.00001 0.00000 0.00426 0.00415 2.15416 A6 2.11284 -0.00105 0.00000 -0.00480 -0.00493 2.10791 A7 1.42583 -0.00242 0.00000 -0.00147 -0.00149 1.42434 A8 2.09448 0.00103 0.00000 -0.00038 -0.00038 2.09409 A9 2.08964 0.00012 0.00000 0.00189 0.00190 2.09154 A10 2.01629 -0.00125 0.00000 -0.00481 -0.00482 2.01147 A11 2.10557 0.00021 0.00000 0.00342 0.00342 2.10900 A12 2.15265 0.00104 0.00000 0.00189 0.00190 2.15455 A13 1.96905 0.00009 0.00000 0.00272 0.00273 1.97178 A14 2.15043 0.00018 0.00000 0.00175 0.00174 2.15218 A15 2.15750 -0.00034 0.00000 -0.00391 -0.00392 2.15358 A16 2.08651 0.00054 0.00000 -0.00466 -0.00466 2.08185 A17 2.07932 -0.00038 0.00000 -0.00241 -0.00243 2.07689 A18 2.08619 -0.00027 0.00000 0.00475 0.00472 2.09091 D1 -2.13778 0.00057 0.00000 0.00821 0.00820 -2.12957 D2 -0.04986 -0.00053 0.00000 0.00950 0.00949 -0.04037 D3 1.31007 0.00031 0.00000 -0.00412 -0.00412 1.30594 D4 -2.88520 -0.00079 0.00000 -0.00284 -0.00284 -2.88803 D5 2.66196 -0.00032 0.00000 -0.00216 -0.00216 2.65980 D6 -0.34314 -0.00044 0.00000 -0.00625 -0.00627 -0.34941 D7 -0.78316 0.00011 0.00000 0.00971 0.00972 -0.77345 D8 2.49492 -0.00001 0.00000 0.00561 0.00561 2.50053 D9 0.13479 0.00074 0.00000 -0.00601 -0.00599 0.12880 D10 -3.12245 0.00008 0.00000 -0.00107 -0.00104 -3.12349 D11 -2.82476 0.00070 0.00000 -0.03120 -0.03126 -2.85601 D12 0.20118 0.00005 0.00000 -0.02626 -0.02630 0.17488 D13 0.73480 0.00168 0.00000 0.01162 0.01163 0.74644 D14 -2.67355 0.00117 0.00000 0.00263 0.00267 -2.67088 D15 -2.58459 0.00182 0.00000 0.03723 0.03717 -2.54742 D16 0.29024 0.00132 0.00000 0.02824 0.02821 0.31845 D17 -1.29642 0.00039 0.00000 0.00008 0.00006 -1.29636 D18 2.11300 0.00091 0.00000 0.01021 0.01021 2.12321 D19 2.89399 0.00057 0.00000 0.00107 0.00106 2.89505 D20 0.02022 0.00109 0.00000 0.01121 0.01121 0.03143 D21 -0.11460 -0.00051 0.00000 -0.00276 -0.00278 -0.11738 D22 -3.14000 0.00011 0.00000 -0.00817 -0.00818 3.13501 D23 2.88640 -0.00047 0.00000 0.00156 0.00156 2.88796 D24 -0.13900 0.00015 0.00000 -0.00384 -0.00384 -0.14283 Item Value Threshold Converged? Maximum Force 0.008771 0.000450 NO RMS Force 0.001736 0.000300 NO Maximum Displacement 0.041934 0.001800 NO RMS Displacement 0.008388 0.001200 NO Predicted change in Energy=-1.953508D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 1 13:22:29 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.286343 2.047954 -0.968695 2 6 0 0.143370 1.177135 -0.337521 3 6 0 -0.056985 -1.384492 0.030139 4 6 0 1.206546 0.763397 0.598494 5 6 0 -1.229039 0.642525 -0.140743 6 6 0 -1.302401 -0.734379 0.138052 7 6 0 1.106599 -0.488548 -0.181515 8 1 0 2.144576 1.307379 0.628126 9 1 0 -2.097405 1.259557 -0.331636 10 1 0 -2.232247 -1.257790 0.309514 11 1 0 1.980546 -0.873927 -0.697631 12 1 0 0.050097 -2.458811 -0.046583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.084964 0.000000 3 C 3.591271 2.595621 0.000000 4 C 2.225520 1.475685 2.555966 0.000000 5 C 2.226458 1.485946 2.347702 2.548167 0.000000 6 C 3.389744 2.443421 1.409026 2.958066 1.406759 7 C 2.779624 1.930452 1.483726 1.478434 2.595417 8 H 2.559554 2.225818 3.528545 1.084756 3.523417 9 H 2.590302 2.242298 3.359344 3.468055 1.082233 10 H 4.347994 3.462812 2.196786 3.999250 2.195530 11 H 3.388390 2.777004 2.223029 2.227071 3.593213 12 H 4.606195 3.648760 1.082365 3.483694 3.356090 6 7 8 9 10 6 C 0.000000 7 C 2.442506 0.000000 8 H 4.036161 2.226717 0.000000 9 H 2.197366 3.652950 4.349463 0.000000 10 H 1.080728 3.461320 5.083127 2.601210 0.000000 11 H 3.390513 1.085668 2.557857 4.616859 4.348484 12 H 2.199320 2.239719 4.361911 4.303404 2.603527 11 12 11 H 0.000000 12 H 2.581154 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): 6.4256510 4.8600895 3.0366336 Leave Link 202 at Wed Apr 1 13:22:30 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 201.8293791653 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 13:22:31 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.945D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Wed Apr 1 13:22:32 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 1 13:22:34 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69D-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= -228.080349250629 Leave Link 401 at Wed Apr 1 13:22:35 2009, MaxMem= 157286400 cpu: 0.2 (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 13:22:38 2009, MaxMem= 157286400 cpu: 1.4 (Enter /apps/gaussian/g03_e01/g03/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. 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-06 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. State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000026 CU -0.000022 UV -0.000040 TOTAL -227.778757 ITN= 1 MaxIt= 64 E= -227.7786698070 DE=-2.28D+02 Acc= 1.00D-06 Lan= 0 ITN= 2 MaxIt= 64 E= -227.7789172747 DE=-2.47D-04 Acc= 1.00D-06 Lan= 0 ITN= 3 MaxIt= 64 E= -227.7790135565 DE=-9.63D-05 Acc= 1.00D-06 Lan= 0 ITN= 4 MaxIt= 64 E= -227.7790652390 DE=-5.17D-05 Acc= 1.00D-06 Lan= 0 ITN= 5 MaxIt= 64 E= -227.7790920984 DE=-2.69D-05 Acc= 1.00D-06 Lan= 0 ITN= 6 MaxIt= 64 E= -227.7791069605 DE=-1.49D-05 Acc= 1.00D-06 Lan= 0 ITN= 7 MaxIt= 64 E= -227.7791151684 DE=-8.21D-06 Acc= 1.00D-06 Lan= 0 ITN= 8 MaxIt= 64 E= -227.7791197392 DE=-4.57D-06 Acc= 1.00D-06 Lan= 0 ITN= 9 MaxIt= 64 E= -227.7791223014 DE=-2.56D-06 Acc= 1.00D-06 Lan= 0 ITN= 10 MaxIt= 64 E= -227.7791237452 DE=-1.44D-06 Acc= 1.00D-06 Lan= 0 ITN= 11 MaxIt= 64 E= -227.7791245627 DE=-8.17D-07 Acc= 1.00D-06 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.7824511394 ( 135) 0.6828087 ( 124)-0.4282086 ( 40)-0.2260681 ( 93) 0.1950437 ( 107) 0.1609734 ( 149)-0.1576408 ( 158)-0.1572190 ( 76) 0.1318309 ( 140)-0.1290409 ( 113)-0.1278898 ( 141)-0.1154280 ( 75) 0.0973164 ( 116) 0.0968625 ( 74)-0.0853952 ( 120)-0.0727588 ( 147)-0.0682630 ( 98)-0.0677134 ( 137) 0.0628275 ( 175)-0.0601945 ( 86) 0.0586984 ( 56) 0.0550984 ( 163) 0.0542463 ( 73)-0.0531129 ( 136)-0.0529362 ( 69) 0.0528275 ( 165) 0.0514665 ( 125) 0.0509830 ( 43) 0.0494407 ( 36)-0.0477142 ( 83) 0.0462914 ( 47) 0.0457742 ( 126)-0.0414695 ( 131) 0.0402995 ( 129) 0.0366793 ( 95)-0.0358252 ( 87)-0.0347403 ( 156) 0.0337579 ( 109)-0.0337072 ( 24) 0.0331409 ( 39) 0.0324646 ( 35) 0.0313749 ( 160) 0.0313136 ( 130) 0.0311574 ( 115)-0.0299592 ( 133) 0.0291936 ( 102) 0.0288801 ( 29)-0.0286390 ( 157)-0.0286111 ( 134)-0.0274205 ( 14) 0.0274199 ( ( 2) EIGENVALUE -227.7791250276 ( 124) 0.7143311 ( 135) 0.4050775 ( 76)-0.2073950 ( 141) 0.1963704 ( 116)-0.1611805 ( 40)-0.1381531 ( 93) 0.1247879 ( 147) 0.1138692 ( 120) 0.1110151 ( 107) 0.1039007 ( 137)-0.0994011 ( 86)-0.0988309 ( 158)-0.0967953 ( 149)-0.0963024 ( 73) 0.0882711 ( 125)-0.0850145 ( 113)-0.0811790 ( 140)-0.0776628 ( 83)-0.0773985 ( 47)-0.0770189 ( 36) 0.0757663 ( 75) 0.0619328 ( 129)-0.0614172 ( 156)-0.0557893 ( 74)-0.0544692 ( 39)-0.0516809 ( 157) 0.0487262 ( 102)-0.0462259 ( 154) 0.0433982 ( 90)-0.0413851 ( 98)-0.0402457 ( 143) 0.0372354 ( 19)-0.0369741 ( 175)-0.0359952 ( 42) 0.0348099 ( 78) 0.0347760 ( 56) 0.0338656 ( 96) 0.0331705 ( 163) 0.0325354 ( 69) 0.0317954 ( 57)-0.0317795 ( 104)-0.0310137 ( 142)-0.0310028 ( 136)-0.0309251 ( 165) 0.0304115 ( 43) 0.0298828 ( 126)-0.0269878 ( 103) 0.0260679 ( 131) 0.0256944 ( 59)-0.0256660 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.519819D+00 2 -0.797568D+00 0.153231D+01 3 0.160609D+00 -0.184151D+00 0.237078D+00 4 -0.178700D+00 -0.191562D+00 -0.345287D+00 0.169485D+01 5 -0.191158D-01 0.124350D+00 -0.872524D-03 -0.490048D-01 0.121517D+00 6 0.360649D-01 -0.865772D-03 -0.492949D-01 0.470108D-03 0.154726D-02 6 6 0.189442D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 0.850823D+00 2 0.797584D+00 0.117047D+01 3 -0.160609D+00 0.184152D+00 0.218791D+00 4 0.178700D+00 0.191558D+00 0.345282D+00 0.174133D+01 5 0.191168D-01 -0.124350D+00 0.871197D-03 0.490059D-01 0.133122D+00 6 -0.360640D-01 0.866578D-03 0.492977D-01 -0.469866D-03 -0.154784D-02 6 6 0.188547D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 -0.304579D+00 2 0.425669D+00 0.333556D+00 3 -0.862529D-01 -0.341510D+00 0.223266D-01 4 -0.353213D+00 0.956987D-01 0.169868D+00 -0.484957D-01 5 -0.405098D-01 -0.644485D-01 0.270514D-03 -0.943843D-01 -0.104978D-01 6 0.733471D-01 0.135602D-02 0.242924D-01 0.116639D-02 0.264753D-02 6 6 0.769048D-02 Density Matrix for State 1 1 2 3 4 5 1 0.519819D+00 2 -0.797568D+00 0.153231D+01 3 0.160609D+00 -0.184151D+00 0.237078D+00 4 -0.178700D+00 -0.191562D+00 -0.345287D+00 0.169485D+01 5 -0.191158D-01 0.124350D+00 -0.872524D-03 -0.490048D-01 0.121517D+00 6 0.360649D-01 -0.865772D-03 -0.492949D-01 0.470108D-03 0.154726D-02 6 6 0.189442D+01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.685321D+00 2 0.764780D-05 0.135139D+01 3 -0.381498D-07 0.366591D-06 0.227934D+00 4 0.368558D-06 -0.188590D-05 -0.252767D-05 0.171809D+01 5 0.495023D-06 -0.482959D-08 -0.663191D-06 0.513621D-06 0.127319D+00 6 0.455994D-06 0.403029D-06 0.143072D-05 0.120978D-06 -0.292798D-06 6 6 0.188995D+01 MCSCF converged. Leave Link 510 at Wed Apr 1 13:22:40 2009, MaxMem= 157286400 cpu: 1.2 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 36 NBasis= 36 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 36 NOA= 21 NOB= 21 NVA= 15 NVB= 15 Leave Link 801 at Wed Apr 1 13:22:41 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Not using compressed storage, NAtomX= 12. Will process 12 centers per pass. Leave Link 1101 at Wed Apr 1 13:22:43 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1003.exe) Gradient Difference/Derivative Coupling Calculation CP-MCSCF equations will not be solved NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 6 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 12. State 2 State 1 Energy difference= -0.0033261 Derivative Coupling 0.0026391896 -0.0054011598 -0.0063857587 0.0740006813 -0.0416345536 -0.0158585368 0.0096833852 -0.0093973735 0.0037168113 -0.0009291104 0.0302190104 0.0461369195 -0.0330269614 -0.0338514213 0.0114880229 -0.0171079215 0.0233297363 -0.0053625684 -0.0279033735 0.0299789522 -0.0335651381 -0.0019732929 -0.0003234328 -0.0001914272 -0.0013977945 0.0019436944 0.0050346291 0.0003287879 0.0003094033 -0.0002602374 -0.0042594392 0.0062279756 -0.0050785308 -0.0000541506 -0.0014008312 0.0003258146 Unscaled Gradient Difference -0.0051514980 0.0106014675 -0.0000128129 0.0731955093 0.0473193410 0.0443793209 0.1332419283 0.0136812616 -0.0177583339 -0.0558150971 0.0663261306 -0.0564210011 -0.0400236101 -0.0842050434 0.0120561956 -0.0548508855 0.1013667530 -0.0052163663 -0.0504462532 -0.1611927502 0.0180366819 0.0002917875 0.0033534589 -0.0000381916 0.0011263627 0.0011467188 0.0067582782 -0.0006099621 0.0002808209 0.0004713355 0.0005407700 -0.0007473243 0.0102521954 -0.0014990519 0.0020691656 -0.0125073018 Gradient of iOther State 0.0057522861 -0.0116920074 -0.0043287530 0.0047924904 -0.0601259521 -0.0449061175 -0.0828939270 -0.0183283499 0.0161888916 0.0382783764 -0.0210803473 0.0730499603 0.0016784831 0.0343321277 0.0013646137 0.0224244420 -0.0531215874 0.0000471278 0.0162236197 0.1299186927 -0.0388688237 -0.0018805140 -0.0025934852 0.0004826648 -0.0020880823 0.0001997358 -0.0006266412 0.0007137874 0.0000018015 0.0000110646 -0.0034419512 0.0050675078 -0.0107909645 0.0004409893 -0.0025781362 0.0083769769 Gradient of iVec State. 0.0006007881 -0.0010905400 -0.0043415658 0.0779879998 -0.0128066111 -0.0005267966 0.0503480012 -0.0046470882 -0.0015694423 -0.0175367207 0.0452457833 0.0166289593 -0.0383451270 -0.0498729157 0.0134208093 -0.0324264435 0.0482451656 -0.0051692385 -0.0342226335 -0.0312740575 -0.0208321418 -0.0015887265 0.0007599737 0.0004444732 -0.0009617196 0.0013464546 0.0061316370 0.0001038253 0.0002826224 0.0004824001 -0.0029011812 0.0043201835 -0.0005387691 -0.0010580625 -0.0005089706 -0.0041303249 The angle between DerCp and UGrDif has cos= 0.174 and it is: 1.396 rad or : 79.97 degrees. The length**2 of DerCp is:0.0169 and GrDif is:0.0900 But the length of DerCp is:0.1301 and GrDif is:0.3000 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.1301) and UGrDif(L=0.3000) is 79.97 degs Angle of Force (L=0.1472) and UGrDif(L=0.3000) is 39.96 degs Angle of Force (L=0.1472) and DerCp (L=0.1301) is 40.18 degs Angle of UGrDif(L=0.3000) and DerCp (L=0.1301) is 79.97 degs Angle of UGrDif(L=0.3000) and Force (L=0.0075) is 90.00 degs Angle of Dercpl(L=0.1301) and Force (L=0.0075) is 90.00 degs Projected Gradient of iVec State. 0.0003108272 -0.0005159818 0.0003597625 0.0000911527 0.0026501122 -0.0030878788 0.0005129935 -0.0021202658 0.0013891786 0.0010388391 0.0017558052 0.0007780312 -0.0012212376 0.0020202594 0.0011057346 -0.0022592012 -0.0014098635 0.0004475087 0.0024735493 -0.0016538411 -0.0019242299 -0.0002307521 -0.0000771036 0.0005975255 -0.0002946009 -0.0004508764 0.0002618383 0.0000575062 -0.0000349878 0.0005227333 0.0000586172 -0.0000214130 -0.0000895667 -0.0005376935 -0.0001418437 -0.0003606373 Projected Ivec Gradient: RMS= 0.00125 MAX= 0.00309 SCoeff= 2.2175295102544270E-002 Scaled Projected Gradient of iVec State. 0.0001965912 -0.0002808911 0.0003594783 0.0017142848 0.0036994325 -0.0021037542 0.0034676726 -0.0018168798 0.0009953823 -0.0001988772 0.0032266067 -0.0004731212 -0.0021087730 0.0001529877 0.0013730842 -0.0034755358 0.0008379741 0.0003318343 0.0013548887 -0.0052283379 -0.0015242611 -0.0002242816 -0.0000027396 0.0005966786 -0.0002696235 -0.0004254476 0.0004117051 0.0000439801 -0.0000287605 0.0005331853 0.0000706089 -0.0000379851 0.0001377788 -0.0005709354 -0.0000959593 -0.0006379904 Leave Link 1003 at Wed Apr 1 13:22:46 2009, MaxMem= 157286400 cpu: 1.7 (Enter /apps/gaussian/g03_e01/g03/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000196591 0.000280891 -0.000359478 2 6 -0.001714285 -0.003699433 0.002103754 3 6 -0.003467673 0.001816880 -0.000995382 4 6 0.000198877 -0.003226607 0.000473121 5 6 0.002108773 -0.000152988 -0.001373084 6 6 0.003475536 -0.000837974 -0.000331834 7 6 -0.001354889 0.005228338 0.001524261 8 1 0.000224282 0.000002740 -0.000596679 9 1 0.000269624 0.000425448 -0.000411705 10 1 -0.000043980 0.000028761 -0.000533185 11 1 -0.000070609 0.000037985 -0.000137779 12 1 0.000570935 0.000095959 0.000637990 ------------------------------------------------------------------- Cartesian Forces: Max 0.005228338 RMS 0.001674268 Leave Link 716 at Wed Apr 1 13:22:47 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004456492 RMS 0.001144389 Search for a local minimum. Step number 42 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 32 33 34 35 36 37 38 39 40 41 42 Eigenvalues --- 0.01553 0.01846 0.02032 0.02225 0.02304 Eigenvalues --- 0.02626 0.03429 0.04714 0.06342 0.13711 Eigenvalues --- 0.14796 0.15280 0.15642 0.15878 0.16188 Eigenvalues --- 0.19206 0.22173 0.34387 0.34421 0.35027 Eigenvalues --- 0.36526 0.36567 0.36619 0.38391 0.40671 Eigenvalues --- 0.45449 0.47907 0.56957 0.64876 0.92063 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 Angle between quadratic step and forces= 71.42 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00837997 RMS(Int)= 0.00010291 Iteration 2 RMS(Cart)= 0.00008944 RMS(Int)= 0.00004076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05029 0.00045 0.00000 0.00106 0.00106 2.05134 R2 2.78864 -0.00099 0.00000 0.00089 0.00089 2.78953 R3 2.80803 -0.00310 0.00000 -0.00287 -0.00289 2.80514 R4 2.66267 -0.00394 0.00000 -0.01096 -0.01095 2.65173 R5 2.80383 -0.00028 0.00000 0.00027 0.00030 2.80413 R6 2.04537 -0.00010 0.00000 -0.00018 -0.00018 2.04520 R7 2.79384 -0.00446 0.00000 -0.00415 -0.00415 2.78969 R8 2.04989 0.00028 0.00000 0.00056 0.00056 2.05046 R9 2.65839 -0.00132 0.00000 0.00250 0.00248 2.66087 R10 2.04512 0.00008 0.00000 -0.00014 -0.00014 2.04498 R11 2.04228 -0.00006 0.00000 0.00001 0.00001 2.04229 R12 2.05162 0.00004 0.00000 0.00010 0.00010 2.05171 A1 2.09334 -0.00031 0.00000 -0.00134 -0.00137 2.09197 A2 2.08003 -0.00107 0.00000 -0.00471 -0.00475 2.07529 A3 2.07207 0.00140 0.00000 0.00974 0.00972 2.08179 A4 2.01029 0.00006 0.00000 0.00220 0.00213 2.01242 A5 2.15416 0.00027 0.00000 0.00566 0.00551 2.15967 A6 2.10791 -0.00035 0.00000 -0.00378 -0.00395 2.10397 A7 1.42434 -0.00223 0.00000 -0.00290 -0.00294 1.42140 A8 2.09409 0.00034 0.00000 -0.00464 -0.00468 2.08942 A9 2.09154 -0.00001 0.00000 -0.00351 -0.00352 2.08802 A10 2.01147 -0.00037 0.00000 -0.00208 -0.00211 2.00937 A11 2.10900 -0.00030 0.00000 -0.00130 -0.00131 2.10769 A12 2.15455 0.00066 0.00000 0.00431 0.00431 2.15886 A13 1.97178 -0.00088 0.00000 -0.00067 -0.00065 1.97113 A14 2.15218 0.00049 0.00000 0.00189 0.00188 2.15405 A15 2.15358 0.00031 0.00000 -0.00132 -0.00133 2.15225 A16 2.08185 0.00089 0.00000 0.00222 0.00225 2.08410 A17 2.07689 -0.00047 0.00000 -0.00318 -0.00320 2.07368 A18 2.09091 -0.00053 0.00000 0.00075 0.00074 2.09165 D1 -2.12957 0.00058 0.00000 0.00542 0.00543 -2.12414 D2 -0.04037 -0.00068 0.00000 -0.00109 -0.00107 -0.04144 D3 1.30594 0.00070 0.00000 -0.00783 -0.00785 1.29810 D4 -2.88803 -0.00055 0.00000 -0.01434 -0.01435 -2.90239 D5 2.65980 -0.00036 0.00000 -0.00242 -0.00241 2.65738 D6 -0.34941 -0.00032 0.00000 -0.01019 -0.01018 -0.35959 D7 -0.77345 -0.00035 0.00000 0.01128 0.01129 -0.76216 D8 2.50053 -0.00032 0.00000 0.00351 0.00352 2.50406 D9 0.12880 0.00063 0.00000 -0.00054 -0.00051 0.12829 D10 -3.12349 -0.00014 0.00000 -0.00166 -0.00162 -3.12511 D11 -2.85601 0.00073 0.00000 -0.02950 -0.02957 -2.88559 D12 0.17488 -0.00003 0.00000 -0.03062 -0.03068 0.14420 D13 0.74644 0.00144 0.00000 0.00735 0.00736 0.75380 D14 -2.67088 0.00091 0.00000 0.00661 0.00663 -2.66426 D15 -2.54742 0.00140 0.00000 0.03638 0.03632 -2.51109 D16 0.31845 0.00087 0.00000 0.03565 0.03559 0.35404 D17 -1.29636 -0.00045 0.00000 0.00185 0.00181 -1.29454 D18 2.12321 0.00007 0.00000 0.00322 0.00318 2.12639 D19 2.89505 0.00044 0.00000 0.00948 0.00947 2.90452 D20 0.03143 0.00097 0.00000 0.01085 0.01084 0.04227 D21 -0.11738 -0.00067 0.00000 -0.00726 -0.00726 -0.12464 D22 3.13501 0.00008 0.00000 -0.00637 -0.00639 3.12862 D23 2.88796 -0.00079 0.00000 0.00024 0.00026 2.88822 D24 -0.14283 -0.00003 0.00000 0.00113 0.00113 -0.14170 Item Value Threshold Converged? Maximum Force 0.004456 0.000450 NO RMS Force 0.001144 0.000300 NO Maximum Displacement 0.038637 0.001800 NO RMS Displacement 0.008379 0.001200 NO Predicted change in Energy=-1.017339D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 1 13:22:48 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 0.285239 2.047966 -0.960085 2 6 0 0.142087 1.177167 -0.327963 3 6 0 -0.060346 -1.381585 0.025895 4 6 0 1.210328 0.760062 0.601511 5 6 0 -1.230178 0.641895 -0.143956 6 6 0 -1.302061 -0.736803 0.132974 7 6 0 1.103638 -0.485430 -0.183760 8 1 0 2.149246 1.303583 0.620506 9 1 0 -2.096341 1.261728 -0.335348 10 1 0 -2.232185 -1.260675 0.301527 11 1 0 1.974141 -0.871630 -0.705162 12 1 0 0.056431 -2.456279 -0.026137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.085523 0.000000 3 C 3.585164 2.591024 0.000000 4 C 2.225548 1.476156 2.555895 0.000000 5 C 2.222519 1.484414 2.343464 2.554555 0.000000 6 C 3.386626 2.441579 1.403234 2.961795 1.408071 7 C 2.773185 1.926034 1.483883 1.476240 2.592131 8 H 2.554779 2.223570 3.527887 1.085054 3.527427 9 H 2.584644 2.240037 3.356021 3.473245 1.082157 10 H 4.344673 3.460708 2.192595 4.003032 2.195961 11 H 3.382516 2.774216 2.221179 2.225584 3.587948 12 H 4.605739 3.646967 1.082272 3.474230 3.356773 6 7 8 9 10 6 C 0.000000 7 C 2.439446 0.000000 8 H 4.038859 2.222770 0.000000 9 H 2.200985 3.649029 4.352059 0.000000 10 H 1.080732 3.458934 5.086659 2.605107 0.000000 11 H 3.384398 1.085719 2.553353 4.610510 4.342574 12 H 2.197138 2.237350 4.351389 4.307391 2.602805 11 12 11 H 0.000000 12 H 2.578720 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): 6.4491520 4.8581880 3.0387898 Leave Link 202 at Wed Apr 1 13:22:49 2009, MaxMem= 157286400 cpu: 0.0 (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 201.9725737058 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 13:22:51 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 1.936D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Wed Apr 1 13:22:52 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 1 13:22:53 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= -228.080647458032 Leave Link 401 at Wed Apr 1 13:22:54 2009, MaxMem= 157286400 cpu: 0.2 (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 13:22:57 2009, MaxMem= 157286400 cpu: 1.4 (Enter /apps/gaussian/g03_e01/g03/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. 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-06 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. State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000024 CU -0.000014 UV -0.000041 TOTAL -227.780200 ITN= 1 MaxIt= 64 E= -227.7801212871 DE=-2.28D+02 Acc= 1.00D-06 Lan= 0 ITN= 2 MaxIt= 64 E= -227.7802686893 DE=-1.47D-04 Acc= 1.00D-06 Lan= 0 ITN= 3 MaxIt= 64 E= -227.7802563810 DE= 1.23D-05 Acc= 1.00D-06 Lan= 0 ITN= 4 MaxIt= 64 E= -227.7802381327 DE= 1.82D-05 Acc= 1.00D-06 Lan= 0 ITN= 5 MaxIt= 64 E= -227.7802249458 DE= 1.32D-05 Acc= 1.00D-06 Lan= 0 ITN= 6 MaxIt= 64 E= -227.7802167578 DE= 8.19D-06 Acc= 1.00D-06 Lan= 0 ITN= 7 MaxIt= 64 E= -227.7802119461 DE= 4.81D-06 Acc= 1.00D-06 Lan= 0 ITN= 8 MaxIt= 64 E= -227.7802091977 DE= 2.75D-06 Acc= 1.00D-06 Lan= 0 ITN= 9 MaxIt= 64 E= -227.7802076523 DE= 1.55D-06 Acc= 1.00D-06 Lan= 0 ITN= 10 MaxIt= 64 E= -227.7802067913 DE= 8.61D-07 Acc= 1.00D-06 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.7805835156 ( 135) 0.6104667 ( 124) 0.5354421 ( 40)-0.2019034 ( 93) 0.1763565 ( 76)-0.1583134 ( 141) 0.1462689 ( 107) 0.1456279 ( 149)-0.1426532 ( 158)-0.1412336 ( 116)-0.1188153 ( 113)-0.1149150 ( 140)-0.1140641 ( 75) 0.0887573 ( 147) 0.0843759 ( 120) 0.0841891 ( 74)-0.0795935 ( 137)-0.0753090 ( 86)-0.0734183 ( 73) 0.0650278 ( 125)-0.0635355 ( 98)-0.0602614 ( 83)-0.0578583 ( 47)-0.0573572 ( 36) 0.0559117 ( 175)-0.0538524 ( 56) 0.0494488 ( 163) 0.0487161 ( 136)-0.0471122 ( 69) 0.0467783 ( 165) 0.0461521 ( 129)-0.0447732 ( 43) 0.0434617 ( 156)-0.0414755 ( 39)-0.0384775 ( 126)-0.0372350 ( 102)-0.0363364 ( 131) 0.0362701 ( 157) 0.0359119 ( 87)-0.0325441 ( 95)-0.0322808 ( 154) 0.0322217 ( 90)-0.0315964 ( 109)-0.0308348 ( 24) 0.0301611 ( 35) 0.0289262 ( 143) 0.0286734 ( 130) 0.0281058 ( 160) 0.0278429 ( 19)-0.0275871 ( 115)-0.0264097 ( ( 2) EIGENVALUE -227.7802063148 ( 124) 0.6400589 ( 135)-0.5098792 ( 76)-0.1873198 ( 141) 0.1754060 ( 40) 0.1694930 ( 93)-0.1491795 ( 116)-0.1459754 ( 107)-0.1227709 ( 149) 0.1189870 ( 158) 0.1181013 ( 147) 0.1008248 ( 120) 0.0999065 ( 113) 0.0978975 ( 140) 0.0972877 ( 137)-0.0901549 ( 86)-0.0883473 ( 73) 0.0778886 ( 125)-0.0753315 ( 75)-0.0715552 ( 83)-0.0693897 ( 36) 0.0683281 ( 47)-0.0681498 ( 74) 0.0631491 ( 129)-0.0553582 ( 98) 0.0504359 ( 156)-0.0490459 ( 39)-0.0462924 ( 175) 0.0453165 ( 157) 0.0433401 ( 56)-0.0419400 ( 163)-0.0402269 ( 102)-0.0401635 ( 69)-0.0393692 ( 136) 0.0387147 ( 165)-0.0381576 ( 154) 0.0381444 ( 90)-0.0372464 ( 43)-0.0371515 ( 19)-0.0326130 ( 143) 0.0321651 ( 126) 0.0321008 ( 42) 0.0313249 ( 78) 0.0313070 ( 131)-0.0306236 ( 96) 0.0295740 ( 57)-0.0293694 ( 142)-0.0278268 ( 104)-0.0276911 ( 95) 0.0276900 ( 87) 0.0257578 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.622044D+00 2 0.892593D+00 0.141897D+01 3 -0.180714D+00 -0.693568D-01 0.230264D+00 4 -0.681470D-01 0.209912D+00 0.375679D+00 0.171241D+01 5 -0.801608D-02 -0.137073D+00 0.751894D-03 -0.156187D-01 0.123722D+00 6 0.158641D-01 0.220637D-02 0.532513D-01 0.659666D-03 0.613304D-03 6 6 0.189259D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 0.745871D+00 2 -0.892573D+00 0.128374D+01 3 0.180716D+00 0.693591D-01 0.222289D+00 4 0.681450D-01 -0.209916D+00 -0.375685D+00 0.173047D+01 5 0.801822D-02 0.137072D+00 -0.753866D-03 0.156211D-01 0.128187D+00 6 -0.158615D-01 -0.220547D-02 -0.532479D-01 -0.659116D-03 -0.614870D-03 6 6 0.188944D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 0.342796D+00 2 0.160390D+00 -0.374639D+00 3 -0.335269D-01 0.384215D+00 -0.240374D-01 4 0.390685D+00 0.362699D-01 0.664771D-01 0.529571D-01 5 0.427712D-01 -0.242018D-01 -0.578219D-03 0.104089D+00 0.115663D-01 6 -0.797435D-01 0.212083D-03 0.108156D-01 -0.158271D-02 -0.285800D-02 6 6 -0.864239D-02 Density Matrix for State 1 1 2 3 4 5 1 0.622044D+00 2 0.892593D+00 0.141897D+01 3 -0.180714D+00 -0.693568D-01 0.230264D+00 4 -0.681470D-01 0.209912D+00 0.375679D+00 0.171241D+01 5 -0.801608D-02 -0.137073D+00 0.751894D-03 -0.156187D-01 0.123722D+00 6 0.158641D-01 0.220637D-02 0.532513D-01 0.659666D-03 0.613304D-03 6 6 0.189259D+01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.683958D+00 2 0.997753D-05 0.135135D+01 3 0.756259D-06 0.113474D-05 0.226277D+00 4 -0.997355D-06 -0.197431D-05 -0.309891D-05 0.172144D+01 5 0.107043D-05 -0.335695D-06 -0.985707D-06 0.115957D-05 0.125955D+00 6 0.129799D-05 0.450226D-06 0.173473D-05 0.275015D-06 -0.783162D-06 6 6 0.189101D+01 MCSCF converged. Leave Link 510 at Wed Apr 1 13:22:59 2009, MaxMem= 157286400 cpu: 1.2 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 36 NBasis= 36 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 36 NOA= 21 NOB= 21 NVA= 15 NVB= 15 Leave Link 801 at Wed Apr 1 13:23:00 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Not using compressed storage, NAtomX= 12. Will process 12 centers per pass. Leave Link 1101 at Wed Apr 1 13:23:02 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1003.exe) Gradient Difference/Derivative Coupling Calculation CP-MCSCF equations will not be solved NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 6 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 12. State 2 State 1 Energy difference= -0.0003772 Derivative Coupling -0.0036631022 0.0075446122 0.0051469603 -0.0375690299 0.0475315245 0.0262935643 0.0319743644 0.0112954251 -0.0083764926 -0.0163365153 -0.0039188765 -0.0542431270 0.0145870763 0.0016599307 -0.0053722258 -0.0029796315 0.0122970537 0.0028010120 0.0080316434 -0.0726832701 0.0321304062 0.0016427722 0.0012968332 0.0002013809 0.0014902597 -0.0012244036 -0.0019976885 -0.0004412689 -0.0001639401 0.0003323985 0.0036601749 -0.0053327776 0.0072237410 -0.0003967431 0.0016978884 -0.0041399295 Unscaled Gradient Difference 0.0008938365 -0.0019171106 0.0077499986 -0.1494738649 0.0122691793 -0.0160877446 -0.1168108898 0.0009508765 0.0095030936 0.0453480404 -0.0897881217 -0.0118978575 0.0730820088 0.1082422236 -0.0233940104 0.0646121415 -0.1088173628 0.0105968050 0.0732087399 0.0918889934 0.0274873095 0.0022171870 -0.0023900998 0.0003121677 0.0009109072 -0.0032169583 -0.0115447573 0.0001004343 -0.0005732538 0.0001301766 0.0046741971 -0.0068879813 -0.0023734660 0.0012372620 0.0002396156 0.0095182849 Gradient of iOther State 0.0024148384 -0.0051631793 -0.0086703836 0.1155982656 -0.0433660934 -0.0132821905 0.0386764833 -0.0096082519 0.0018525578 -0.0115928157 0.0553829846 0.0505386066 -0.0549885947 -0.0619068594 0.0178387618 -0.0332501229 0.0500024210 -0.0080428772 -0.0466775921 0.0046560735 -0.0422109325 -0.0025459187 0.0002839352 -0.0001272446 -0.0018590512 0.0026960427 0.0086016324 0.0002940344 0.0005072918 0.0000694130 -0.0056338602 0.0080934539 -0.0045735898 -0.0004356662 -0.0015778186 -0.0019937534 Gradient of iVec State. 0.0033086749 -0.0070802900 -0.0009203850 -0.0338755993 -0.0310969142 -0.0293699351 -0.0781344065 -0.0086573754 0.0113556514 0.0337552247 -0.0344051370 0.0386407491 0.0180934141 0.0463353642 -0.0055552486 0.0313620186 -0.0588149418 0.0025539277 0.0265311478 0.0965450669 -0.0147236230 -0.0003287317 -0.0021061645 0.0001849231 -0.0009481440 -0.0005209156 -0.0029431249 0.0003944687 -0.0000659621 0.0001995896 -0.0009596631 0.0012054725 -0.0069470558 0.0008015959 -0.0013382031 0.0075245315 The angle between DerCp and UGrDif has cos=-0.079 and it is: 1.650 rad or : 94.52 degrees. The length**2 of DerCp is:0.0158 and GrDif is:0.0954 But the length of DerCp is:0.1258 and GrDif is:0.3089 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.1258) and UGrDif(L=0.3089) is 94.52 degs Angle of Force (L=0.1746) and UGrDif(L=0.3089) is 35.34 degs Angle of Force (L=0.1746) and DerCp (L=0.1258) is 129.81 degs Angle of UGrDif(L=0.3089) and DerCp (L=0.1258) is 94.52 degs Angle of UGrDif(L=0.3089) and Force (L=0.0050) is 90.00 degs Angle of Dercpl(L=0.1258) and Force (L=0.0050) is 90.00 degs Projected Gradient of iVec State. -0.0000270631 -0.0001767832 -0.0001532159 0.0009612815 0.0017985488 -0.0012165163 -0.0015715187 0.0000150949 0.0004811640 0.0008759948 0.0015226363 0.0001846780 -0.0019812526 0.0005582992 0.0003054187 0.0008427318 -0.0015601806 0.0001948835 0.0011279580 -0.0019179020 -0.0008409080 0.0000277285 -0.0000226682 0.0002110485 -0.0001458114 -0.0001056792 0.0004747298 -0.0000042137 0.0000516686 0.0004103205 -0.0000497628 -0.0000863654 -0.0001030380 -0.0000560723 -0.0000766692 0.0000514355 Projected Ivec Gradient: RMS= 0.00084 MAX= 0.00198 SCoeff= 2.4421274107820281E-003 Scaled Projected Gradient of iVec State. -0.0000248802 -0.0001814651 -0.0001342894 0.0005962473 0.0018285117 -0.0012558046 -0.0018567858 0.0000174171 0.0005043717 0.0009867405 0.0013033623 0.0001556219 -0.0018027770 0.0008226405 0.0002482875 0.0010005229 -0.0018259264 0.0002207622 0.0013067430 -0.0016934974 -0.0007737805 0.0000331432 -0.0000285052 0.0002118108 -0.0001435869 -0.0001135355 0.0004465360 -0.0000039684 0.0000502686 0.0004106384 -0.0000383479 -0.0001031867 -0.0001088343 -0.0000530507 -0.0000760841 0.0000746803 Leave Link 1003 at Wed Apr 1 13:23:05 2009, MaxMem= 157286400 cpu: 1.7 (Enter /apps/gaussian/g03_e01/g03/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000024880 0.000181465 0.000134289 2 6 -0.000596247 -0.001828512 0.001255805 3 6 0.001856786 -0.000017417 -0.000504372 4 6 -0.000986740 -0.001303362 -0.000155622 5 6 0.001802777 -0.000822640 -0.000248288 6 6 -0.001000523 0.001825926 -0.000220762 7 6 -0.001306743 0.001693497 0.000773780 8 1 -0.000033143 0.000028505 -0.000211811 9 1 0.000143587 0.000113535 -0.000446536 10 1 0.000003968 -0.000050269 -0.000410638 11 1 0.000038348 0.000103187 0.000108834 12 1 0.000053051 0.000076084 -0.000074680 ------------------------------------------------------------------- Cartesian Forces: Max 0.001856786 RMS 0.000845938 Leave Link 716 at Wed Apr 1 13:23:06 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001934796 RMS 0.000571927 Search for a local minimum. Step number 43 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 40 41 42 43 Eigenvalues --- 0.01560 0.01835 0.02041 0.02220 0.02302 Eigenvalues --- 0.02629 0.03354 0.04419 0.06295 0.13892 Eigenvalues --- 0.14916 0.15287 0.15707 0.15891 0.16278 Eigenvalues --- 0.19197 0.22074 0.34376 0.34426 0.35056 Eigenvalues --- 0.36517 0.36565 0.36619 0.38765 0.40731 Eigenvalues --- 0.45547 0.52984 0.57314 0.64937 0.76587 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 Angle between quadratic step and forces= 62.54 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00316976 RMS(Int)= 0.00001157 Iteration 2 RMS(Cart)= 0.00001229 RMS(Int)= 0.00000402 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05134 0.00012 0.00000 0.00042 0.00042 2.05176 R2 2.78953 -0.00136 0.00000 -0.00190 -0.00190 2.78763 R3 2.80514 -0.00193 0.00000 -0.00386 -0.00387 2.80127 R4 2.65173 0.00076 0.00000 0.00087 0.00087 2.65260 R5 2.80413 -0.00118 0.00000 -0.00362 -0.00361 2.80052 R6 2.04520 -0.00008 0.00000 -0.00019 -0.00019 2.04500 R7 2.78969 -0.00192 0.00000 -0.00295 -0.00295 2.78674 R8 2.05046 0.00009 0.00000 0.00028 0.00028 2.05074 R9 2.66087 -0.00154 0.00000 -0.00265 -0.00265 2.65822 R10 2.04498 0.00001 0.00000 0.00000 0.00000 2.04498 R11 2.04229 -0.00004 0.00000 -0.00007 -0.00007 2.04221 R12 2.05171 -0.00001 0.00000 0.00002 0.00002 2.05173 A1 2.09197 -0.00023 0.00000 -0.00060 -0.00060 2.09137 A2 2.07529 -0.00040 0.00000 -0.00235 -0.00236 2.07293 A3 2.08179 0.00061 0.00000 0.00412 0.00412 2.08591 A4 2.01242 -0.00040 0.00000 -0.00045 -0.00046 2.01196 A5 2.15967 0.00018 0.00000 0.00108 0.00108 2.16075 A6 2.10397 0.00020 0.00000 -0.00013 -0.00013 2.10384 A7 1.42140 -0.00064 0.00000 -0.00105 -0.00106 1.42034 A8 2.08942 -0.00017 0.00000 -0.00424 -0.00425 2.08517 A9 2.08802 -0.00022 0.00000 -0.00348 -0.00350 2.08452 A10 2.00937 0.00017 0.00000 0.00058 0.00058 2.00995 A11 2.10769 -0.00029 0.00000 -0.00160 -0.00160 2.10609 A12 2.15886 0.00011 0.00000 0.00145 0.00145 2.16031 A13 1.97113 -0.00064 0.00000 -0.00150 -0.00151 1.96962 A14 2.15405 0.00028 0.00000 0.00033 0.00033 2.15438 A15 2.15225 0.00033 0.00000 0.00085 0.00085 2.15310 A16 2.08410 0.00034 0.00000 0.00218 0.00219 2.08629 A17 2.07368 -0.00015 0.00000 -0.00090 -0.00091 2.07277 A18 2.09165 -0.00023 0.00000 -0.00072 -0.00072 2.09093 D1 -2.12414 0.00033 0.00000 0.00079 0.00080 -2.12334 D2 -0.04144 -0.00031 0.00000 -0.00448 -0.00447 -0.04591 D3 1.29810 0.00048 0.00000 -0.00352 -0.00352 1.29457 D4 -2.90239 -0.00016 0.00000 -0.00879 -0.00879 -2.91117 D5 2.65738 -0.00001 0.00000 0.00074 0.00074 2.65813 D6 -0.35959 0.00003 0.00000 -0.00304 -0.00303 -0.36262 D7 -0.76216 -0.00013 0.00000 0.00528 0.00528 -0.75687 D8 2.50406 -0.00009 0.00000 0.00150 0.00151 2.50556 D9 0.12829 0.00018 0.00000 0.00164 0.00164 0.12993 D10 -3.12511 -0.00013 0.00000 -0.00141 -0.00141 -3.12652 D11 -2.88559 0.00033 0.00000 -0.00281 -0.00281 -2.88840 D12 0.14420 0.00002 0.00000 -0.00586 -0.00586 0.13834 D13 0.75380 0.00051 0.00000 0.00158 0.00157 0.75537 D14 -2.66426 0.00032 0.00000 0.00369 0.00368 -2.66057 D15 -2.51109 0.00036 0.00000 0.00597 0.00597 -2.50513 D16 0.35404 0.00017 0.00000 0.00808 0.00808 0.36211 D17 -1.29454 -0.00035 0.00000 0.00070 0.00070 -1.29385 D18 2.12639 -0.00017 0.00000 -0.00141 -0.00141 2.12498 D19 2.90452 0.00024 0.00000 0.00673 0.00672 2.91124 D20 0.04227 0.00042 0.00000 0.00462 0.00461 0.04688 D21 -0.12464 -0.00031 0.00000 -0.00447 -0.00447 -0.12911 D22 3.12862 0.00000 0.00000 -0.00138 -0.00138 3.12724 D23 2.88822 -0.00038 0.00000 -0.00081 -0.00080 2.88741 D24 -0.14170 -0.00007 0.00000 0.00228 0.00228 -0.13942 Item Value Threshold Converged? Maximum Force 0.001935 0.000450 NO RMS Force 0.000572 0.000300 NO Maximum Displacement 0.012057 0.001800 NO RMS Displacement 0.003171 0.001200 NO Predicted change in Energy=-2.227992D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 1 13:23:07 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 0.284395 2.046615 -0.956089 2 6 0 0.141536 1.175771 -0.323583 3 6 0 -0.059943 -1.380682 0.025794 4 6 0 1.210689 0.758841 0.603323 5 6 0 -1.229335 0.640683 -0.145227 6 6 0 -1.302410 -0.736320 0.132690 7 6 0 1.101861 -0.484472 -0.182180 8 1 0 2.149920 1.302343 0.614126 9 1 0 -2.093934 1.262213 -0.338184 10 1 0 -2.232711 -1.260510 0.299012 11 1 0 1.971192 -0.869269 -0.706584 12 1 0 0.058741 -2.455213 -0.023097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.085745 0.000000 3 C 3.581764 2.588071 0.000000 4 C 2.224444 1.475153 2.554526 0.000000 5 C 2.219352 1.482369 2.341505 2.554997 0.000000 6 C 3.383507 2.439110 1.403693 2.961869 1.406668 7 C 2.770124 1.923181 1.481971 1.474681 2.588786 8 H 2.549450 2.220118 3.525372 1.085203 3.526156 9 H 2.579446 2.237188 3.354772 3.472802 1.082157 10 H 4.341449 3.458344 2.193174 4.003422 2.195141 11 H 3.377856 2.770653 2.218880 2.223727 3.583078 12 H 4.603026 3.644337 1.082170 3.471243 3.355387 6 7 8 9 10 6 C 0.000000 7 C 2.437846 0.000000 8 H 4.038132 2.219287 0.000000 9 H 2.200537 3.645319 4.349574 0.000000 10 H 1.080693 3.457334 5.086744 2.605649 0.000000 11 H 3.382089 1.085727 2.547963 4.604799 4.340172 12 H 2.198089 2.235448 4.347218 4.307266 2.604193 11 12 11 H 0.000000 12 H 2.576788 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): 6.4632523 4.8631286 3.0426178 Leave Link 202 at Wed Apr 1 13:23:08 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 202.1189160315 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 13:23:10 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.932D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Wed Apr 1 13:23:11 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 1 13:23:12 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 13:23:13 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 13:23:16 2009, MaxMem= 157286400 cpu: 1.5 (Enter /apps/gaussian/g03_e01/g03/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. 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-06 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. State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000003 CU -0.000003 UV -0.000005 TOTAL -227.780151 ITN= 1 MaxIt= 64 E= -227.7801404906 DE=-2.28D+02 Acc= 1.00D-06 Lan= 0 ITN= 2 MaxIt= 64 E= -227.7801308885 DE= 9.60D-06 Acc= 1.00D-06 Lan= 0 ITN= 3 MaxIt= 64 E= -227.7801216620 DE= 9.23D-06 Acc= 1.00D-06 Lan= 0 ITN= 4 MaxIt= 64 E= -227.7801153901 DE= 6.27D-06 Acc= 1.00D-06 Lan= 0 ITN= 5 MaxIt= 64 E= -227.7801115573 DE= 3.83D-06 Acc= 1.00D-06 Lan= 0 ITN= 6 MaxIt= 64 E= -227.7801093012 DE= 2.26D-06 Acc= 1.00D-06 Lan= 0 ITN= 7 MaxIt= 64 E= -227.7801079947 DE= 1.31D-06 Acc= 1.00D-06 Lan= 0 ITN= 8 MaxIt= 64 E= -227.7801072438 DE= 7.51D-07 Acc= 1.00D-06 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.7806123917 ( 124) 0.6618277 ( 135) 0.4869418 ( 76)-0.1943524 ( 141) 0.1801973 ( 40)-0.1604035 ( 116)-0.1479582 ( 93) 0.1397063 ( 107) 0.1148738 ( 149)-0.1129291 ( 158)-0.1115010 ( 147) 0.1048294 ( 120) 0.1033211 ( 137)-0.0925223 ( 140)-0.0903507 ( 113)-0.0901834 ( 86)-0.0899510 ( 73) 0.0793227 ( 125)-0.0782383 ( 83)-0.0710842 ( 47)-0.0705819 ( 75) 0.0703199 ( 36) 0.0698447 ( 74)-0.0632849 ( 129)-0.0556365 ( 156)-0.0513610 ( 39)-0.0479332 ( 98)-0.0476837 ( 157) 0.0445865 ( 102)-0.0437974 ( 175)-0.0431945 ( 154) 0.0394879 ( 56) 0.0390196 ( 163) 0.0389075 ( 90)-0.0383590 ( 136)-0.0375396 ( 165) 0.0368378 ( 69) 0.0368065 ( 143) 0.0347989 ( 43) 0.0343591 ( 19)-0.0341647 ( 42) 0.0320056 ( 78) 0.0313834 ( 96) 0.0305196 ( 57)-0.0291761 ( 126)-0.0291311 ( 131) 0.0287838 ( 142)-0.0283429 ( 104)-0.0282853 ( 87)-0.0257515 ( 95)-0.0252558 ( ( 2) EIGENVALUE -227.7801068137 ( 135) 0.6307395 ( 124)-0.5100509 ( 40)-0.2088965 ( 93) 0.1833588 ( 107) 0.1507243 ( 76) 0.1482556 ( 149)-0.1466517 ( 158)-0.1449380 ( 141)-0.1391940 ( 113)-0.1189826 ( 140)-0.1186607 ( 116) 0.1158079 ( 75) 0.0897408 ( 147)-0.0807138 ( 74)-0.0800377 ( 120)-0.0786515 ( 137) 0.0710869 ( 86) 0.0696511 ( 98)-0.0618472 ( 73)-0.0611304 ( 125) 0.0600061 ( 175)-0.0562483 ( 83) 0.0548986 ( 36)-0.0543135 ( 47) 0.0542422 ( 56) 0.0512100 ( 163) 0.0500839 ( 136)-0.0480998 ( 69) 0.0479518 ( 165) 0.0474934 ( 43) 0.0452076 ( 129) 0.0437637 ( 156) 0.0393079 ( 126)-0.0387382 ( 131) 0.0377289 ( 39) 0.0369492 ( 157)-0.0346067 ( 95)-0.0334814 ( 87)-0.0325615 ( 102) 0.0320738 ( 109)-0.0310829 ( 24) 0.0306898 ( 154)-0.0302613 ( 90) 0.0291652 ( 160) 0.0290824 ( 130) 0.0287869 ( 35) 0.0284798 ( 115)-0.0277361 ( 133) 0.0266587 ( 19) 0.0261362 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.771596D+00 2 0.880411D+00 0.125567D+01 3 -0.177494D+00 0.992400D-01 0.217458D+00 4 0.102630D+00 0.205664D+00 0.367345D+00 0.173738D+01 5 0.109791D-01 -0.134392D+00 0.374233D-03 0.287952D-01 0.128536D+00 6 -0.203237D-01 0.158838D-02 0.516427D-01 -0.366262D-03 -0.706787D-03 6 6 0.188935D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 0.594566D+00 2 -0.880399D+00 0.144947D+01 3 0.177495D+00 -0.992370D-01 0.230448D+00 4 -0.102639D+00 -0.205666D+00 -0.367349D+00 0.170907D+01 5 -0.109781D-01 0.134391D+00 -0.374814D-03 -0.287933D-01 0.122698D+00 6 0.203260D-01 -0.158870D-02 -0.516400D-01 0.366168D-03 0.705470D-03 6 6 0.189375D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 -0.337751D+00 2 0.231837D+00 0.369445D+00 3 -0.461765D-01 -0.377302D+00 0.230910D-01 4 -0.382500D+00 0.554443D-01 0.985932D-01 -0.518089D-01 5 -0.417578D-01 -0.358782D-01 0.535182D-03 -0.101717D+00 -0.114703D-01 6 0.797102D-01 0.481096D-03 0.130192D-01 0.209321D-02 0.294367D-02 6 6 0.849385D-02 Density Matrix for State 1 1 2 3 4 5 1 0.771596D+00 2 0.880411D+00 0.125567D+01 3 -0.177494D+00 0.992400D-01 0.217458D+00 4 0.102630D+00 0.205664D+00 0.367345D+00 0.173738D+01 5 0.109791D-01 -0.134392D+00 0.374233D-03 0.287952D-01 0.128536D+00 6 -0.203237D-01 0.158838D-02 0.516427D-01 -0.366262D-03 -0.706787D-03 6 6 0.188935D+01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.683081D+00 2 0.576571D-05 0.135257D+01 3 0.542262D-06 0.151403D-05 0.223953D+00 4 -0.446479D-05 -0.835096D-06 -0.189645D-05 0.172323D+01 5 0.469196D-06 -0.448317D-06 -0.290444D-06 0.923051D-06 0.125617D+00 6 0.112664D-05 -0.158278D-06 0.134351D-05 -0.467187D-07 -0.658434D-06 6 6 0.189155D+01 MCSCF converged. Leave Link 510 at Wed Apr 1 13:23:18 2009, MaxMem= 157286400 cpu: 1.0 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 36 NBasis= 36 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 36 NOA= 21 NOB= 21 NVA= 15 NVB= 15 Leave Link 801 at Wed Apr 1 13:23:19 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Not using compressed storage, NAtomX= 12. Will process 12 centers per pass. Leave Link 1101 at Wed Apr 1 13:23:21 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1003.exe) Gradient Difference/Derivative Coupling Calculation CP-MCSCF equations will not be solved NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 6 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 12. State 2 State 1 Energy difference= -0.0005056 Derivative Coupling 0.0031448372 -0.0064501770 -0.0063271442 0.0659909206 -0.0457331729 -0.0205154183 -0.0041451456 -0.0105335033 0.0055674437 0.0053048010 0.0225505907 0.0519490869 -0.0289037852 -0.0246998299 0.0098409811 -0.0111631259 0.0121105060 -0.0048269802 -0.0228355279 0.0466280054 -0.0350672083 -0.0019551723 -0.0006601906 -0.0002851086 -0.0015748524 0.0018015941 0.0042624320 0.0003828577 0.0002748485 -0.0003346851 -0.0043466077 0.0063198455 -0.0060201675 0.0001008006 -0.0016085166 0.0017567686 Unscaled Gradient Difference 0.0039003287 -0.0081297962 0.0027055454 -0.1041388194 -0.0291802026 -0.0371276520 -0.1333693155 -0.0088948277 0.0158167791 0.0550289701 -0.0783392611 0.0351852692 0.0543527151 0.0968799623 -0.0167265240 0.0612209545 -0.1094084084 0.0072616578 0.0597011428 0.1455164066 -0.0021010128 0.0006734754 -0.0033286477 0.0000973566 -0.0003983562 -0.0018681948 -0.0087899624 0.0004822453 -0.0003669757 -0.0001305616 0.0010911080 -0.0016624985 -0.0084099517 0.0014555512 -0.0012175562 0.0122190564 Gradient of iOther State 0.0007641639 -0.0019060851 -0.0063128016 0.0925766302 -0.0237027352 -0.0015659727 0.0482297843 -0.0039901457 -0.0018414419 -0.0170940932 0.0486696557 0.0263407280 -0.0444943861 -0.0572142166 0.0141653563 -0.0316905005 0.0516581606 -0.0064079902 -0.0412478315 -0.0216153761 -0.0264378377 -0.0016683437 0.0007940415 -0.0004398329 -0.0011451970 0.0021738287 0.0071666534 0.0001076598 0.0004212321 0.0001387138 -0.0039116259 0.0054958358 -0.0016089160 -0.0004262603 -0.0007841957 -0.0031966587 Gradient of iVec State. 0.0046644926 -0.0100358813 -0.0036072562 -0.0115621892 -0.0528829378 -0.0386936246 -0.0851395312 -0.0128849734 0.0139753373 0.0379348769 -0.0296696054 0.0615259972 0.0098583290 0.0396657457 -0.0025611676 0.0295304540 -0.0577502478 0.0008536676 0.0184533114 0.1239010305 -0.0285388505 -0.0009948683 -0.0025346062 -0.0003424763 -0.0015435532 0.0003056338 -0.0016233090 0.0005899051 0.0000542564 0.0000081521 -0.0028205178 0.0038333374 -0.0100188677 0.0010292909 -0.0020017519 0.0090223977 The angle between DerCp and UGrDif has cos=-0.109 and it is: 1.680 rad or : 96.28 degrees. The length**2 of DerCp is:0.0162 and GrDif is:0.0951 But the length of DerCp is:0.1275 and GrDif is:0.3084 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.1275) and UGrDif(L=0.3084) is 96.28 degs Angle of Force (L=0.2022) and UGrDif(L=0.3084) is 29.10 degs Angle of Force (L=0.2022) and DerCp (L=0.1275) is 67.18 degs Angle of UGrDif(L=0.3084) and DerCp (L=0.1275) is 96.28 degs Angle of UGrDif(L=0.3084) and Force (L=0.0023) is 90.00 degs Angle of Dercpl(L=0.1275) and Force (L=0.0023) is 90.00 degs Projected Gradient of iVec State. -0.0001473015 -0.0000876417 -0.0003411497 0.0005238671 0.0003507408 -0.0002013876 -0.0008490952 0.0006975613 0.0000394229 0.0003663066 0.0004491820 -0.0001825081 -0.0007484103 -0.0000555402 -0.0000313700 0.0009793309 -0.0006419947 0.0001858401 -0.0001144909 -0.0007462036 -0.0000445172 0.0001132289 0.0000012311 -0.0001803729 -0.0000790882 0.0000429873 0.0004117220 -0.0000003968 0.0000640138 0.0003472820 -0.0001101981 -0.0000611569 -0.0002340746 0.0000662474 -0.0000131792 0.0002311129 Projected Ivec Gradient: RMS= 0.00038 MAX= 0.00098 SCoeff= 3.2782409591931878E-003 Scaled Projected Gradient of iVec State. -0.0001345152 -0.0001142932 -0.0003322802 0.0001824750 0.0002550811 -0.0003231010 -0.0012863119 0.0006684019 0.0000912741 0.0005467048 0.0001923670 -0.0000671623 -0.0005702290 0.0002620557 -0.0000862036 0.0011800279 -0.0010006618 0.0002096456 0.0000812239 -0.0002691658 -0.0000514048 0.0001154367 -0.0000096810 -0.0001800538 -0.0000803941 0.0000368629 0.0003829064 0.0000011841 0.0000628108 0.0003468540 -0.0001066211 -0.0000666070 -0.0002616444 0.0000710191 -0.0000171707 0.0002711700 Leave Link 1003 at Wed Apr 1 13:23:24 2009, MaxMem= 157286400 cpu: 1.7 (Enter /apps/gaussian/g03_e01/g03/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000134515 0.000114293 0.000332280 2 6 -0.000182475 -0.000255081 0.000323101 3 6 0.001286312 -0.000668402 -0.000091274 4 6 -0.000546705 -0.000192367 0.000067162 5 6 0.000570229 -0.000262056 0.000086204 6 6 -0.001180028 0.001000662 -0.000209646 7 6 -0.000081224 0.000269166 0.000051405 8 1 -0.000115437 0.000009681 0.000180054 9 1 0.000080394 -0.000036863 -0.000382906 10 1 -0.000001184 -0.000062811 -0.000346854 11 1 0.000106621 0.000066607 0.000261644 12 1 -0.000071019 0.000017171 -0.000271170 ------------------------------------------------------------------- Cartesian Forces: Max 0.001286312 RMS 0.000415090 Leave Link 716 at Wed Apr 1 13:23:25 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001143308 RMS 0.000212525 Search for a local minimum. Step number 44 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 40 41 42 43 44 Eigenvalues --- 0.01771 0.01850 0.02029 0.02229 0.02308 Eigenvalues --- 0.02633 0.03269 0.04087 0.06305 0.14032 Eigenvalues --- 0.14935 0.15356 0.15738 0.15916 0.16200 Eigenvalues --- 0.19283 0.21976 0.34306 0.34434 0.34758 Eigenvalues --- 0.36509 0.36555 0.36619 0.38321 0.40232 Eigenvalues --- 0.41802 0.47135 0.57996 0.63867 0.83972 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 Angle between quadratic step and forces= 59.94 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00131008 RMS(Int)= 0.00000206 Iteration 2 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05176 -0.00004 0.00000 -0.00004 -0.00004 2.05172 R2 2.78763 -0.00045 0.00000 -0.00078 -0.00078 2.78686 R3 2.80127 -0.00050 0.00000 -0.00145 -0.00145 2.79982 R4 2.65260 0.00114 0.00000 0.00250 0.00250 2.65510 R5 2.80052 -0.00014 0.00000 -0.00104 -0.00103 2.79948 R6 2.04500 -0.00003 0.00000 -0.00005 -0.00005 2.04495 R7 2.78674 -0.00021 0.00000 -0.00055 -0.00055 2.78620 R8 2.05074 0.00001 0.00000 0.00007 0.00007 2.05080 R9 2.65822 -0.00042 0.00000 -0.00167 -0.00167 2.65655 R10 2.04498 -0.00003 0.00000 -0.00002 -0.00002 2.04496 R11 2.04221 -0.00002 0.00000 -0.00005 -0.00005 2.04217 R12 2.05173 -0.00002 0.00000 -0.00002 -0.00002 2.05170 A1 2.09137 -0.00013 0.00000 -0.00061 -0.00061 2.09076 A2 2.07293 0.00000 0.00000 -0.00027 -0.00027 2.07265 A3 2.08591 0.00012 0.00000 0.00080 0.00080 2.08671 A4 2.01196 -0.00029 0.00000 -0.00074 -0.00074 2.01123 A5 2.16075 0.00007 0.00000 -0.00049 -0.00049 2.16026 A6 2.10384 0.00022 0.00000 0.00082 0.00082 2.10466 A7 1.42034 0.00010 0.00000 -0.00018 -0.00018 1.42016 A8 2.08517 -0.00016 0.00000 -0.00195 -0.00196 2.08321 A9 2.08452 -0.00014 0.00000 -0.00146 -0.00147 2.08306 A10 2.00995 0.00019 0.00000 0.00056 0.00056 2.01050 A11 2.10609 -0.00015 0.00000 -0.00073 -0.00073 2.10536 A12 2.16031 -0.00004 0.00000 0.00008 0.00008 2.16039 A13 1.96962 -0.00014 0.00000 -0.00048 -0.00048 1.96914 A14 2.15438 0.00004 0.00000 -0.00029 -0.00029 2.15409 A15 2.15310 0.00011 0.00000 0.00067 0.00067 2.15377 A16 2.08629 -0.00001 0.00000 0.00030 0.00030 2.08659 A17 2.07277 0.00002 0.00000 0.00006 0.00006 2.07283 A18 2.09093 -0.00001 0.00000 -0.00038 -0.00038 2.09055 D1 -2.12334 0.00008 0.00000 -0.00078 -0.00078 -2.12413 D2 -0.04591 -0.00005 0.00000 -0.00285 -0.00285 -0.04876 D3 1.29457 0.00012 0.00000 -0.00040 -0.00040 1.29417 D4 -2.91117 -0.00001 0.00000 -0.00247 -0.00247 -2.91364 D5 2.65813 0.00010 0.00000 0.00160 0.00160 2.65973 D6 -0.36262 0.00013 0.00000 0.00235 0.00235 -0.36027 D7 -0.75687 0.00005 0.00000 0.00117 0.00117 -0.75571 D8 2.50556 0.00007 0.00000 0.00192 0.00192 2.50748 D9 0.12993 -0.00004 0.00000 0.00032 0.00032 0.13025 D10 -3.12652 -0.00005 0.00000 -0.00057 -0.00057 -3.12709 D11 -2.88840 0.00003 0.00000 0.00403 0.00402 -2.88438 D12 0.13834 0.00002 0.00000 0.00313 0.00313 0.14147 D13 0.75537 0.00002 0.00000 0.00053 0.00053 0.75590 D14 -2.66057 0.00001 0.00000 0.00040 0.00040 -2.66017 D15 -2.50513 -0.00006 0.00000 -0.00314 -0.00314 -2.50827 D16 0.36211 -0.00008 0.00000 -0.00327 -0.00327 0.35884 D17 -1.29385 -0.00006 0.00000 -0.00028 -0.00028 -1.29413 D18 2.12498 -0.00005 0.00000 -0.00022 -0.00022 2.12475 D19 2.91124 0.00009 0.00000 0.00228 0.00228 2.91353 D20 0.04688 0.00010 0.00000 0.00234 0.00234 0.04922 D21 -0.12911 -0.00005 0.00000 -0.00111 -0.00111 -0.13022 D22 3.12724 -0.00004 0.00000 -0.00015 -0.00015 3.12709 D23 2.88741 -0.00008 0.00000 -0.00196 -0.00196 2.88546 D24 -0.13942 -0.00007 0.00000 -0.00099 -0.00099 -0.14041 Item Value Threshold Converged? Maximum Force 0.001143 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.004907 0.001800 NO RMS Displacement 0.001311 0.001200 NO Predicted change in Energy=-4.212315D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 1 13:23:26 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 0.284161 2.046427 -0.954452 2 6 0 0.141343 1.175129 -0.322597 3 6 0 -0.059215 -1.380876 0.026745 4 6 0 1.210498 0.758701 0.603881 5 6 0 -1.228899 0.640227 -0.145217 6 6 0 -1.302750 -0.735667 0.133509 7 6 0 1.101642 -0.484389 -0.181427 8 1 0 2.149607 1.302535 0.611529 9 1 0 -2.092941 1.261853 -0.340303 10 1 0 -2.233028 -1.259952 0.299490 11 1 0 1.971038 -0.868645 -0.706092 12 1 0 0.058544 -2.455342 -0.025066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.085725 0.000000 3 C 3.581489 2.587552 0.000000 4 C 2.223677 1.474742 2.554026 0.000000 5 C 2.218470 1.481603 2.341493 2.554573 0.000000 6 C 3.382601 2.438150 1.405016 2.961553 1.405783 7 C 2.769633 1.922524 1.481423 1.474392 2.587952 8 H 2.546676 2.218545 3.524424 1.085237 3.524999 9 H 2.577470 2.236037 3.354815 3.472370 1.082148 10 H 4.340594 3.457492 2.194191 4.003184 2.194703 11 H 3.377111 2.769813 2.218413 2.223220 3.582021 12 H 4.602237 3.643584 1.082141 3.471692 3.354773 6 7 8 9 10 6 C 0.000000 7 C 2.437914 0.000000 8 H 4.037516 2.218131 0.000000 9 H 2.199770 3.644168 4.348201 0.000000 10 H 1.080667 3.457282 5.086373 2.605467 0.000000 11 H 3.382351 1.085714 2.545984 4.603124 4.340332 12 H 2.198988 2.235433 4.347348 4.306484 2.604918 11 12 11 H 0.000000 12 H 2.576633 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): 6.4655378 4.8650351 3.0436424 Leave Link 202 at Wed Apr 1 13:23:27 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 202.1528949580 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 13:23:29 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.932D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Wed Apr 1 13:23:30 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 1 13:23:31 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 13:23:32 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 13:23:35 2009, MaxMem= 157286400 cpu: 1.4 (Enter /apps/gaussian/g03_e01/g03/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. 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-06 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. State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000001 CU 0.000000 UV -0.000001 TOTAL -227.780337 ITN= 1 MaxIt= 64 E= -227.7803355173 DE=-2.28D+02 Acc= 1.00D-06 Lan= 0 ITN= 2 MaxIt= 64 E= -227.7803396898 DE=-4.17D-06 Acc= 1.00D-06 Lan= 0 ITN= 3 MaxIt= 64 E= -227.7803407706 DE=-1.08D-06 Acc= 1.00D-06 Lan= 0 ITN= 4 MaxIt= 64 E= -227.7803408238 DE=-5.32D-08 Acc= 1.00D-06 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.7804781646 ( 135) 0.6156134 ( 124) 0.5312318 ( 40)-0.2033392 ( 93) 0.1776906 ( 76)-0.1552671 ( 107) 0.1458935 ( 141) 0.1444947 ( 149)-0.1424389 ( 158)-0.1407751 ( 116)-0.1190709 ( 140)-0.1148026 ( 113)-0.1144725 ( 75) 0.0883552 ( 147) 0.0845876 ( 120) 0.0826784 ( 74)-0.0791360 ( 137)-0.0739178 ( 86)-0.0718985 ( 73) 0.0634436 ( 125)-0.0628062 ( 98)-0.0601326 ( 83)-0.0568840 ( 47)-0.0566502 ( 36) 0.0563708 ( 175)-0.0549121 ( 56) 0.0494339 ( 163) 0.0491193 ( 136)-0.0472246 ( 165) 0.0465028 ( 69) 0.0464571 ( 129)-0.0447552 ( 43) 0.0437048 ( 156)-0.0414128 ( 39)-0.0386673 ( 126)-0.0371130 ( 131) 0.0366489 ( 157) 0.0359141 ( 102)-0.0348652 ( 87)-0.0321752 ( 95)-0.0321142 ( 154) 0.0316613 ( 90)-0.0305004 ( 109)-0.0304693 ( 24) 0.0302350 ( 130) 0.0282857 ( 160) 0.0282095 ( 35) 0.0281878 ( 143) 0.0278416 ( 19)-0.0275371 ( 115)-0.0270729 ( ( 2) EIGENVALUE -227.7803407047 ( 124) 0.6452704 ( 135)-0.5065950 ( 76)-0.1883334 ( 141) 0.1753737 ( 40) 0.1675678 ( 93)-0.1465976 ( 116)-0.1451065 ( 107)-0.1204931 ( 149) 0.1174184 ( 158) 0.1159288 ( 147) 0.1026418 ( 120) 0.1000849 ( 140) 0.0948219 ( 113) 0.0946832 ( 137)-0.0897887 ( 86)-0.0874388 ( 73) 0.0769545 ( 125)-0.0761966 ( 75)-0.0724568 ( 83)-0.0691269 ( 47)-0.0687614 ( 36) 0.0686167 ( 74) 0.0647345 ( 129)-0.0546558 ( 156)-0.0502249 ( 98) 0.0494964 ( 39)-0.0470038 ( 175) 0.0452619 ( 157) 0.0436956 ( 102)-0.0417999 ( 56)-0.0408543 ( 163)-0.0403508 ( 136) 0.0387513 ( 154) 0.0384078 ( 69)-0.0382839 ( 165)-0.0382742 ( 90)-0.0368930 ( 43)-0.0361198 ( 143) 0.0334416 ( 19)-0.0333919 ( 42) 0.0313719 ( 78) 0.0307889 ( 126) 0.0307166 ( 131)-0.0302312 ( 96) 0.0297707 ( 57)-0.0285291 ( 142)-0.0278322 ( 104)-0.0274687 ( 95) 0.0265628 ( 87) 0.0262860 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.615686D+00 2 0.894724D+00 0.142666D+01 3 -0.179576D+00 -0.746276D-01 0.227589D+00 4 -0.757271D-01 0.209224D+00 0.373358D+00 0.171335D+01 5 -0.833492D-02 -0.136702D+00 0.477766D-03 -0.198573D-01 0.123425D+00 6 0.161046D-01 0.122723D-02 0.518047D-01 0.459212D-03 0.619315D-03 6 6 0.189329D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 0.750095D+00 2 -0.894726D+00 0.127962D+01 3 0.179577D+00 0.746263D-01 0.218644D+00 4 0.756823D-01 -0.209221D+00 -0.373366D+00 0.173369D+01 5 0.832137D-02 0.136703D+00 -0.476058D-03 0.198478D-01 0.128036D+00 6 -0.161132D-01 -0.122962D-02 -0.517991D-01 -0.466476D-03 -0.615956D-03 6 6 0.188991D+01 Final one electron symbolic density matrix: 1 2 3 4 5 1 0.342711D+00 2 0.175101D+00 -0.375171D+00 3 -0.351762D-01 0.382339D+00 -0.233417D-01 4 0.388255D+00 0.407588D-01 0.725337D-01 0.527409D-01 5 0.423902D-01 -0.265649D-01 -0.124929D-04 0.104325D+00 0.116787D-01 6 -0.813002D-01 0.195134D-03 0.102869D-01 -0.223276D-02 -0.305310D-02 6 6 -0.861781D-02 Density Matrix for State 1 1 2 3 4 5 1 0.615686D+00 2 0.894724D+00 0.142666D+01 3 -0.179576D+00 -0.746276D-01 0.227589D+00 4 -0.757271D-01 0.209224D+00 0.373358D+00 0.171335D+01 5 -0.833492D-02 -0.136702D+00 0.477766D-03 -0.198573D-01 0.123425D+00 6 0.161046D-01 0.122723D-02 0.518047D-01 0.459212D-03 0.619315D-03 6 6 0.189329D+01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.682891D+00 2 -0.122194D-05 0.135314D+01 3 0.518985D-06 -0.648074D-06 0.223116D+00 4 -0.224250D-04 0.171715D-05 -0.383350D-05 0.172352D+01 5 -0.677581D-05 0.508936D-06 0.854095D-06 -0.474719D-05 0.125731D+00 6 -0.425803D-05 -0.119486D-05 0.277135D-05 -0.363214D-05 0.167960D-05 6 6 0.189160D+01 MCSCF converged. Leave Link 510 at Wed Apr 1 13:23:37 2009, MaxMem= 157286400 cpu: 0.8 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 36 NBasis= 36 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 36 NOA= 21 NOB= 21 NVA= 15 NVB= 15 Leave Link 801 at Wed Apr 1 13:23:38 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Not using compressed storage, NAtomX= 12. Will process 12 centers per pass. Leave Link 1101 at Wed Apr 1 13:23:39 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1003.exe) Gradient Difference/Derivative Coupling Calculation CP-MCSCF equations will not be solved NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 6 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 12. State 2 State 1 Energy difference= -0.0001375 Derivative Coupling -0.0036851085 0.0075701442 0.0050968382 -0.0366157722 0.0475286950 0.0266105434 0.0329015923 0.0115287875 -0.0084593718 -0.0168173310 -0.0031526972 -0.0544574244 0.0141333946 0.0011899515 -0.0052218504 -0.0032338530 0.0128645831 0.0027492630 0.0073950498 -0.0738730827 0.0320183578 0.0016054320 0.0013209235 0.0002442659 0.0015083422 -0.0012160853 -0.0019075752 -0.0004548516 -0.0001714322 0.0003315901 0.0036762824 -0.0053192217 0.0072425610 -0.0004131770 0.0017294342 -0.0042471975 Unscaled Gradient Difference 0.0007552622 -0.0016834012 0.0079738278 -0.1514516249 0.0137461103 -0.0155624094 -0.1167394030 0.0011274629 0.0094240056 0.0448770272 -0.0902084338 -0.0137312176 0.0743020727 0.1089468697 -0.0236992520 0.0649498593 -0.1093311892 0.0108048665 0.0738227208 0.0903915742 0.0287441013 0.0023307046 -0.0024325828 0.0003438678 0.0010431345 -0.0032686534 -0.0116240339 0.0001074170 -0.0005678664 0.0001696489 0.0047771945 -0.0070046446 -0.0023365480 0.0012256352 0.0002847544 0.0094931430 Gradient of iOther State 0.0023399690 -0.0050995589 -0.0088921154 0.1160990528 -0.0455186661 -0.0120790850 0.0410704021 -0.0093229174 0.0013362103 -0.0123652188 0.0544325601 0.0506879596 -0.0540093535 -0.0637436382 0.0177261534 -0.0344144697 0.0527056442 -0.0081726796 -0.0485899587 0.0061182028 -0.0417720995 -0.0024968259 0.0003707731 -0.0007633278 -0.0018295725 0.0028881870 0.0084740107 0.0003225138 0.0005195519 -0.0000001865 -0.0057626518 0.0081776029 -0.0046188612 -0.0003638867 -0.0015277414 -0.0019259789 Gradient of iVec State. 0.0030952311 -0.0067829601 -0.0009182877 -0.0353525721 -0.0317725559 -0.0276414944 -0.0756690009 -0.0081954545 0.0107602158 0.0325118084 -0.0357758737 0.0369567420 0.0202927192 0.0452032314 -0.0059730987 0.0305353895 -0.0566255450 0.0026321869 0.0252327621 0.0965097771 -0.0130279982 -0.0001661214 -0.0020618096 -0.0004194600 -0.0007864379 -0.0003804665 -0.0031500232 0.0004299308 -0.0000483145 0.0001694624 -0.0009854573 0.0011729583 -0.0069554091 0.0008617484 -0.0012429870 0.0075671640 The angle between DerCp and UGrDif has cos=-0.084 and it is: 1.655 rad or : 94.80 degrees. The length**2 of DerCp is:0.0160 and GrDif is:0.0965 But the length of DerCp is:0.1266 and GrDif is:0.3107 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.1266) and UGrDif(L=0.3107) is 94.80 degs Angle of Force (L=0.1720) and UGrDif(L=0.3107) is 35.37 degs Angle of Force (L=0.1720) and DerCp (L=0.1266) is 130.16 degs Angle of UGrDif(L=0.3107) and DerCp (L=0.1266) is 94.80 degs Angle of UGrDif(L=0.3107) and Force (L=0.0011) is 90.00 degs Angle of Dercpl(L=0.1266) and Force (L=0.0011) is 90.00 degs Projected Gradient of iVec State. -0.0001329672 -0.0000954300 -0.0002818956 0.0000515336 -0.0001075990 -0.0000390535 -0.0001512607 0.0004222039 0.0000850408 0.0001916451 0.0000318793 -0.0001813498 -0.0000986292 -0.0001079748 -0.0000323748 0.0004113676 -0.0000620681 0.0002144953 -0.0002716900 -0.0001495658 0.0000322597 0.0001111451 0.0000130868 -0.0003727112 -0.0000391772 0.0000476418 0.0002795182 0.0000254493 0.0000574948 0.0003590698 -0.0001128594 -0.0000503332 -0.0002490708 0.0000154429 0.0000006640 0.0001860718 Projected Ivec Gradient: RMS= 0.00018 MAX= 0.00042 SCoeff= 8.8495745988920547E-004 Scaled Projected Gradient of iVec State. -0.0001322988 -0.0000969197 -0.0002748391 -0.0000824947 -0.0000954342 -0.0000528256 -0.0002545701 0.0004232017 0.0000933806 0.0002313594 -0.0000479513 -0.0001935013 -0.0000328750 -0.0000115614 -0.0000533477 0.0004688455 -0.0001588215 0.0002240572 -0.0002063601 -0.0000695731 0.0000576970 0.0001132077 0.0000109341 -0.0003724069 -0.0000382541 0.0000447492 0.0002692314 0.0000255444 0.0000569923 0.0003592200 -0.0001086318 -0.0000565320 -0.0002511385 0.0000165276 0.0000009160 0.0001944729 Leave Link 1003 at Wed Apr 1 13:23:42 2009, MaxMem= 157286400 cpu: 1.7 (Enter /apps/gaussian/g03_e01/g03/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000132299 0.000096920 0.000274839 2 6 0.000082495 0.000095434 0.000052826 3 6 0.000254570 -0.000423202 -0.000093381 4 6 -0.000231359 0.000047951 0.000193501 5 6 0.000032875 0.000011561 0.000053348 6 6 -0.000468845 0.000158822 -0.000224057 7 6 0.000206360 0.000069573 -0.000057697 8 1 -0.000113208 -0.000010934 0.000372407 9 1 0.000038254 -0.000044749 -0.000269231 10 1 -0.000025544 -0.000056992 -0.000359220 11 1 0.000108632 0.000056532 0.000251139 12 1 -0.000016528 -0.000000916 -0.000194473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000468845 RMS 0.000189573 Leave Link 716 at Wed Apr 1 13:23:43 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000428732 RMS 0.000080889 Search for a local minimum. Step number 45 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 40 41 42 43 44 45 Eigenvalues --- 0.01631 0.01810 0.02061 0.02226 0.02286 Eigenvalues --- 0.02594 0.03288 0.04350 0.06260 0.13769 Eigenvalues --- 0.14768 0.15163 0.15718 0.15890 0.16130 Eigenvalues --- 0.19275 0.21943 0.34205 0.34429 0.34597 Eigenvalues --- 0.36403 0.36537 0.36591 0.36637 0.41084 Eigenvalues --- 0.42104 0.46432 0.52842 0.63669 0.83720 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 Angle between quadratic step and forces= 68.02 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048881 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05172 -0.00002 0.00000 -0.00003 -0.00003 2.05169 R2 2.78686 -0.00009 0.00000 -0.00017 -0.00017 2.78669 R3 2.79982 0.00006 0.00000 0.00004 0.00004 2.79987 R4 2.65510 0.00043 0.00000 0.00098 0.00098 2.65607 R5 2.79948 0.00023 0.00000 0.00037 0.00037 2.79986 R6 2.04495 -0.00001 0.00000 -0.00001 -0.00001 2.04494 R7 2.78620 0.00013 0.00000 0.00022 0.00022 2.78642 R8 2.05080 0.00000 0.00000 0.00002 0.00002 2.05082 R9 2.65655 0.00005 0.00000 -0.00025 -0.00025 2.65629 R10 2.04496 -0.00002 0.00000 -0.00002 -0.00002 2.04494 R11 2.04217 0.00000 0.00000 0.00000 0.00000 2.04216 R12 2.05170 -0.00001 0.00000 -0.00001 -0.00001 2.05169 A1 2.09076 -0.00004 0.00000 -0.00026 -0.00026 2.09050 A2 2.07265 0.00006 0.00000 0.00022 0.00022 2.07288 A3 2.08671 -0.00002 0.00000 -0.00033 -0.00033 2.08638 A4 2.01123 -0.00010 0.00000 -0.00034 -0.00034 2.01089 A5 2.16026 0.00002 0.00000 -0.00020 -0.00020 2.16006 A6 2.10466 0.00008 0.00000 0.00041 0.00041 2.10506 A7 1.42016 0.00011 0.00000 -0.00014 -0.00014 1.42002 A8 2.08321 -0.00005 0.00000 -0.00025 -0.00025 2.08296 A9 2.08306 -0.00003 0.00000 -0.00015 -0.00015 2.08290 A10 2.01050 0.00010 0.00000 0.00015 0.00015 2.01066 A11 2.10536 -0.00005 0.00000 -0.00013 -0.00013 2.10523 A12 2.16039 -0.00005 0.00000 -0.00019 -0.00019 2.16020 A13 1.96914 -0.00002 0.00000 -0.00005 -0.00005 1.96909 A14 2.15409 0.00000 0.00000 -0.00011 -0.00011 2.15399 A15 2.15377 0.00002 0.00000 0.00023 0.00022 2.15400 A16 2.08659 -0.00004 0.00000 -0.00031 -0.00031 2.08628 A17 2.07283 0.00002 0.00000 0.00008 0.00008 2.07292 A18 2.09055 0.00002 0.00000 -0.00009 -0.00009 2.09046 D1 -2.12413 -0.00001 0.00000 -0.00082 -0.00082 -2.12495 D2 -0.04876 0.00001 0.00000 -0.00111 -0.00111 -0.04987 D3 1.29417 0.00001 0.00000 0.00065 0.00065 1.29482 D4 -2.91364 0.00003 0.00000 0.00036 0.00036 -2.91329 D5 2.65973 0.00005 0.00000 0.00102 0.00102 2.66074 D6 -0.36027 0.00007 0.00000 0.00247 0.00247 -0.35780 D7 -0.75571 0.00002 0.00000 -0.00051 -0.00051 -0.75622 D8 2.50748 0.00004 0.00000 0.00094 0.00094 2.50842 D9 0.13025 -0.00004 0.00000 -0.00024 -0.00024 0.13001 D10 -3.12709 0.00000 0.00000 0.00042 0.00042 -3.12667 D11 -2.88438 -0.00005 0.00000 0.00087 0.00087 -2.88351 D12 0.14147 -0.00001 0.00000 0.00152 0.00152 0.14299 D13 0.75590 -0.00004 0.00000 0.00029 0.00029 0.75620 D14 -2.66017 -0.00005 0.00000 -0.00099 -0.00099 -2.66116 D15 -2.50827 -0.00004 0.00000 -0.00082 -0.00082 -2.50909 D16 0.35884 -0.00005 0.00000 -0.00210 -0.00210 0.35674 D17 -1.29413 -0.00001 0.00000 -0.00055 -0.00055 -1.29468 D18 2.12475 0.00000 0.00000 0.00072 0.00072 2.12547 D19 2.91353 0.00000 0.00000 -0.00016 -0.00016 2.91337 D20 0.04922 0.00000 0.00000 0.00111 0.00111 0.05033 D21 -0.13022 0.00001 0.00000 0.00025 0.00025 -0.12997 D22 3.12709 -0.00003 0.00000 -0.00038 -0.00038 3.12671 D23 2.88546 -0.00001 0.00000 -0.00125 -0.00125 2.88421 D24 -0.14041 -0.00005 0.00000 -0.00188 -0.00188 -0.14229 Item Value Threshold Converged? Maximum Force 0.000429 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.001646 0.001800 YES RMS Displacement 0.000489 0.001200 YES Predicted change in Energy=-6.059893D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0857 -DE/DX = 0.0 ! ! R2 R(2,4) 1.4747 -DE/DX = -0.0001 ! ! R3 R(2,5) 1.4816 -DE/DX = 0.0001 ! ! R4 R(3,6) 1.405 -DE/DX = 0.0004 ! ! R5 R(3,7) 1.4814 -DE/DX = 0.0002 ! ! R6 R(3,12) 1.0821 -DE/DX = 0.0 ! ! R7 R(4,7) 1.4744 -DE/DX = 0.0001 ! ! R8 R(4,8) 1.0852 -DE/DX = 0.0 ! ! R9 R(5,6) 1.4058 -DE/DX = 0.0 ! ! R10 R(5,9) 1.0821 -DE/DX = 0.0 ! ! R11 R(6,10) 1.0807 -DE/DX = 0.0 ! ! R12 R(7,11) 1.0857 -DE/DX = 0.0 ! ! A1 A(1,2,4) 119.7918 -DE/DX = 0.0 ! ! A2 A(1,2,5) 118.7543 -DE/DX = 0.0001 ! ! A3 A(4,2,5) 119.5596 -DE/DX = 0.0 ! ! A4 A(6,3,7) 115.2347 -DE/DX = -0.0001 ! ! A5 A(6,3,12) 123.7736 -DE/DX = 0.0 ! ! A6 A(7,3,12) 120.5879 -DE/DX = 0.0001 ! ! A7 A(2,4,7) 81.3692 -DE/DX = 0.0001 ! ! A8 A(2,4,8) 119.3592 -DE/DX = -0.0001 ! ! A9 A(7,4,8) 119.3503 -DE/DX = 0.0 ! ! A10 A(2,5,6) 115.1934 -DE/DX = 0.0001 ! ! A11 A(2,5,9) 120.6283 -DE/DX = 0.0 ! ! A12 A(6,5,9) 123.7811 -DE/DX = -0.0001 ! ! A13 A(3,6,5) 112.8235 -DE/DX = 0.0 ! ! A14 A(3,6,10) 123.4205 -DE/DX = 0.0 ! ! A15 A(5,6,10) 123.402 -DE/DX = 0.0 ! ! A16 A(3,7,4) 119.5528 -DE/DX = 0.0 ! ! A17 A(3,7,11) 118.7646 -DE/DX = 0.0 ! ! A18 A(4,7,11) 119.7798 -DE/DX = 0.0 ! ! D1 D(1,2,4,7) -121.7036 -DE/DX = 0.0 ! ! D2 D(1,2,4,8) -2.7936 -DE/DX = 0.0 ! ! D3 D(5,2,4,7) 74.1506 -DE/DX = 0.0 ! ! D4 D(5,2,4,8) -166.9394 -DE/DX = 0.0 ! ! D5 D(1,2,5,6) 152.3911 -DE/DX = 0.0001 ! ! D6 D(1,2,5,9) -20.6418 -DE/DX = 0.0001 ! ! D7 D(4,2,5,6) -43.2988 -DE/DX = 0.0 ! ! D8 D(4,2,5,9) 143.6682 -DE/DX = 0.0 ! ! D9 D(7,3,6,5) 7.4627 -DE/DX = 0.0 ! ! D10 D(7,3,6,10) -179.1691 -DE/DX = 0.0 ! ! D11 D(12,3,6,5) -165.2626 -DE/DX = 0.0 ! ! D12 D(12,3,6,10) 8.1056 -DE/DX = 0.0 ! ! D13 D(6,3,7,4) 43.31 -DE/DX = 0.0 ! ! D14 D(6,3,7,11) -152.4165 -DE/DX = -0.0001 ! ! D15 D(12,3,7,4) -143.7133 -DE/DX = 0.0 ! ! D16 D(12,3,7,11) 20.5603 -DE/DX = -0.0001 ! ! D17 D(2,4,7,3) -74.1482 -DE/DX = 0.0 ! ! D18 D(2,4,7,11) 121.7394 -DE/DX = 0.0 ! ! D19 D(8,4,7,3) 166.9328 -DE/DX = 0.0 ! ! D20 D(8,4,7,11) 2.8203 -DE/DX = 0.0 ! ! D21 D(2,5,6,3) -7.4613 -DE/DX = 0.0 ! ! D22 D(2,5,6,10) 179.1691 -DE/DX = 0.0 ! ! D23 D(9,5,6,3) 165.3246 -DE/DX = 0.0 ! ! D24 D(9,5,6,10) -8.045 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 11 0.066 Angstoms. Leave Link 103 at Wed Apr 1 13:23:44 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 0.284161 2.046427 -0.954452 2 6 0 0.141343 1.175129 -0.322597 3 6 0 -0.059215 -1.380876 0.026745 4 6 0 1.210498 0.758701 0.603881 5 6 0 -1.228899 0.640227 -0.145217 6 6 0 -1.302750 -0.735667 0.133509 7 6 0 1.101642 -0.484389 -0.181427 8 1 0 2.149607 1.302535 0.611529 9 1 0 -2.092941 1.261853 -0.340303 10 1 0 -2.233028 -1.259952 0.299490 11 1 0 1.971038 -0.868645 -0.706092 12 1 0 0.058544 -2.455342 -0.025066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.085725 0.000000 3 C 3.581489 2.587552 0.000000 4 C 2.223677 1.474742 2.554026 0.000000 5 C 2.218470 1.481603 2.341493 2.554573 0.000000 6 C 3.382601 2.438150 1.405016 2.961553 1.405783 7 C 2.769633 1.922524 1.481423 1.474392 2.587952 8 H 2.546676 2.218545 3.524424 1.085237 3.524999 9 H 2.577470 2.236037 3.354815 3.472370 1.082148 10 H 4.340594 3.457492 2.194191 4.003184 2.194703 11 H 3.377111 2.769813 2.218413 2.223220 3.582021 12 H 4.602237 3.643584 1.082141 3.471692 3.354773 6 7 8 9 10 6 C 0.000000 7 C 2.437914 0.000000 8 H 4.037516 2.218131 0.000000 9 H 2.199770 3.644168 4.348201 0.000000 10 H 1.080667 3.457282 5.086373 2.605467 0.000000 11 H 3.382351 1.085714 2.545984 4.603124 4.340332 12 H 2.198988 2.235433 4.347348 4.306484 2.604918 11 12 11 H 0.000000 12 H 2.576633 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): 6.4655378 4.8650351 3.0436424 Leave Link 202 at Wed Apr 1 13:23:46 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 0.00006 -0.00466 0.00004 0.00485 0.00007 2 2 C 1S 0.00100 0.68092 -0.00398 -0.72178 0.00113 3 2S -0.00598 0.02258 0.00470 -0.02669 -0.00372 4 2PX -0.00333 -0.00059 -0.00323 -0.00039 0.00241 5 2PY 0.00037 0.00155 -0.00129 0.00146 0.00084 6 2PZ -0.00301 0.00118 0.00046 -0.00036 -0.00026 7 3 C 1S -0.00315 -0.00319 -0.60893 -0.00090 -0.78333 8 2S -0.00011 -0.00442 -0.02196 -0.00429 -0.02793 9 2PX -0.00008 -0.00233 0.00050 -0.00240 0.00046 10 2PY -0.00002 -0.00192 -0.00048 -0.00168 -0.00089 11 2PZ -0.00003 0.00060 0.00038 0.00046 0.00043 12 4 C 1S 0.99239 -0.00040 -0.00439 0.00005 -0.00056 13 2S 0.03437 -0.00763 -0.00018 0.00022 -0.00002 14 2PX 0.00045 0.00178 -0.00006 -0.00230 0.00000 15 2PY -0.00022 0.00144 -0.00002 0.00385 -0.00002 16 2PZ -0.00567 0.00301 0.00012 -0.00042 0.00002 17 5 C 1S -0.00313 -0.00313 -0.78331 0.00109 0.60897 18 2S -0.00011 -0.00416 -0.02816 0.00454 0.02164 19 2PX -0.00006 -0.00270 -0.00033 0.00285 0.00051 20 2PY -0.00007 -0.00091 0.00091 0.00124 -0.00068 21 2PZ -0.00003 0.00050 0.00034 -0.00045 -0.00020 22 6 C 1S -0.00665 -0.00356 0.01546 0.00010 0.00213 23 2S -0.00027 0.00024 0.01040 -0.00001 0.00132 24 2PX -0.00005 0.00005 0.00263 0.00001 0.00300 25 2PY -0.00003 0.00005 0.00222 -0.00003 -0.00434 26 2PZ -0.00003 0.00020 -0.00078 0.00000 0.00029 27 7 C 1S 0.00094 0.72222 -0.00357 0.68045 -0.00208 28 2S -0.00598 0.02412 0.00364 0.02532 0.00477 29 2PX -0.00113 0.00089 -0.00220 -0.00114 -0.00257 30 2PY -0.00344 -0.00105 -0.00162 0.00116 -0.00209 31 2PZ -0.00269 0.00142 0.00043 0.00006 0.00045 32 8 H 1S -0.00686 0.00010 0.00012 0.00000 0.00001 33 9 H 1S 0.00002 -0.00002 0.00544 -0.00011 -0.00409 34 10 H 1S 0.00006 -0.00010 -0.00025 0.00000 -0.00003 35 11 H 1S 0.00006 -0.00494 0.00006 -0.00457 -0.00006 36 12 H 1S 0.00002 -0.00001 0.00426 0.00011 0.00530 6 7 8 9 10 O O O O O EIGENVALUES -- 0.00000 0.00000 0.00000 0.00000 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-0.00503 -0.00510 -0.00285 26 2PZ 0.00000 0.00001 -0.00053 0.00016 -0.00143 27 7 C 1S -0.00001 0.00000 0.00019 0.00004 -0.00012 28 2S 0.00128 0.00019 -0.01859 -0.00545 -0.00221 29 2PX -0.00016 -0.00007 0.00096 0.00000 0.01346 30 2PY 0.00059 0.00004 -0.01120 0.00229 0.01683 31 2PZ -0.00084 -0.00003 0.00124 0.00102 0.00314 32 8 H 1S -0.00289 0.00010 -0.00624 -0.00887 -0.00029 33 9 H 1S -0.00210 0.00012 -0.00823 -0.01372 -0.00001 34 10 H 1S -0.00003 0.00000 0.00042 0.00051 0.00034 35 11 H 1S -0.00033 -0.00001 0.00128 0.00041 -0.00039 36 12 H 1S 0.00000 0.00000 0.00007 0.00000 0.00024 6 7 8 9 10 6 2PZ 0.74577 7 3 C 1S 0.00000 2.06951 8 2S -0.00003 -0.05378 0.82913 9 2PX -0.00002 0.00000 0.00000 0.59374 10 2PY -0.00001 0.00000 0.00000 0.00000 0.59860 11 2PZ -0.00121 0.00000 0.00000 0.00000 0.00000 12 4 C 1S -0.00262 0.00000 0.00001 0.00002 0.00003 13 2S 0.05535 0.00002 -0.00208 -0.00202 -0.00352 14 2PX 0.07278 0.00001 -0.00108 -0.00020 -0.00088 15 2PY 0.01484 0.00004 -0.00427 -0.00345 -0.00392 16 2PZ 0.00074 0.00000 0.00007 -0.00008 -0.00068 17 5 C 1S -0.00009 0.00000 0.00005 0.00003 0.00010 18 2S 0.00200 0.00005 -0.00527 -0.00222 -0.00810 19 2PX 0.00267 0.00003 -0.00298 -0.00008 -0.00171 20 2PY 0.00187 0.00010 -0.00742 -0.00526 -0.00573 21 2PZ 0.03139 0.00000 -0.00002 0.00003 -0.00008 22 6 C 1S 0.00000 0.00000 -0.00229 -0.00525 -0.00131 23 2S 0.00008 -0.00234 0.03435 0.08794 0.02122 24 2PX 0.00009 -0.00535 0.08898 0.07426 0.03715 25 2PY -0.00060 -0.00152 0.02595 0.04951 -0.00919 26 2PZ -0.00131 0.00000 -0.00039 0.00267 -0.00010 27 7 C 1S 0.00002 0.00000 -0.00178 -0.00319 -0.00202 28 2S -0.00133 -0.00178 0.03278 0.06251 0.04127 29 2PX -0.00083 -0.00325 0.06439 0.03525 0.05431 30 2PY -0.00261 -0.00186 0.03580 0.06178 0.00024 31 2PZ 0.00536 -0.00012 0.00259 0.00546 0.00104 32 8 H 1S -0.00396 0.00000 0.00027 0.00034 0.00030 33 9 H 1S 0.00001 0.00000 0.00057 0.00043 0.00047 34 10 H 1S 0.00000 0.00013 -0.00828 -0.01375 0.00000 35 11 H 1S -0.00042 0.00012 -0.00840 -0.01084 -0.00085 36 12 H 1S -0.00001 -0.00724 0.14505 0.00302 0.24988 11 12 13 14 15 11 2PZ 0.90547 12 4 C 1S 0.00001 2.07470 13 2S -0.00082 -0.06347 1.04030 14 2PX 0.00036 0.00000 0.00000 0.65420 15 2PY -0.00158 0.00000 0.00000 0.00000 0.66990 16 2PZ -0.00074 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00002 0.00005 0.00000 18 2S -0.00010 0.00001 -0.00208 -0.00526 0.00003 19 2PX -0.00003 0.00005 -0.00513 -0.00733 0.00007 20 2PY -0.00033 0.00000 -0.00009 -0.00020 -0.00032 21 2PZ -0.00402 0.00001 -0.00113 -0.00176 0.00010 22 6 C 1S -0.00007 0.00000 0.00000 0.00000 0.00000 23 2S 0.00146 0.00000 -0.00001 -0.00009 -0.00005 24 2PX 0.00378 0.00000 -0.00041 -0.00031 -0.00047 25 2PY -0.00025 0.00000 -0.00029 -0.00059 0.00007 26 2PZ 0.08306 0.00000 -0.00055 -0.00045 -0.00015 27 7 C 1S -0.00021 0.00000 -0.00116 0.00005 -0.00452 28 2S 0.00570 -0.00113 0.00393 -0.00201 0.09748 29 2PX 0.00872 -0.00008 0.00196 -0.00332 0.00216 30 2PY -0.00405 -0.00246 0.03235 -0.00306 0.06492 31 2PZ 0.03631 -0.00209 0.04590 0.00052 0.07299 32 8 H 1S 0.00000 -0.00680 0.12471 0.19594 0.06517 33 9 H 1S -0.00004 0.00000 0.00017 0.00038 0.00004 34 10 H 1S -0.00036 0.00000 -0.00002 -0.00002 -0.00001 35 11 H 1S -0.00314 0.00008 -0.00408 -0.00342 -0.01046 36 12 H 1S 0.00089 0.00000 0.00017 -0.00003 0.00051 16 17 18 19 20 16 2PZ 0.72321 17 5 C 1S 0.00000 2.06951 18 2S -0.00005 -0.05380 0.82946 19 2PX -0.00136 0.00000 0.00000 0.58536 20 2PY 0.00002 0.00000 0.00000 0.00000 0.62023 21 2PZ -0.00036 0.00000 0.00000 0.00000 0.00000 22 6 C 1S 0.00000 0.00000 -0.00229 -0.00003 -0.00624 23 2S -0.00008 -0.00233 0.03431 0.00060 0.10358 24 2PX -0.00001 -0.00001 0.00006 0.00145 -0.00040 25 2PY 0.00001 -0.00668 0.11252 0.00127 0.13030 26 2PZ -0.00029 -0.00017 0.00188 0.00011 0.01756 27 7 C 1S -0.00111 0.00000 0.00002 0.00002 0.00002 28 2S 0.01870 0.00002 -0.00218 -0.00222 -0.00175 29 2PX -0.00023 0.00004 -0.00380 -0.00235 -0.00219 30 2PY 0.04731 0.00000 0.00007 -0.00109 -0.00006 31 2PZ 0.00092 0.00000 0.00000 0.00000 0.00002 32 8 H 1S -0.00008 0.00000 0.00027 0.00058 0.00005 33 9 H 1S 0.00011 -0.00724 0.14510 0.16109 0.08323 34 10 H 1S 0.00000 0.00013 -0.00827 -0.00327 -0.01004 35 11 H 1S -0.00399 0.00000 0.00008 0.00014 0.00005 36 12 H 1S 0.00006 0.00000 0.00057 0.00005 0.00079 21 22 23 24 25 21 2PZ 0.89233 22 6 C 1S -0.00034 2.07006 23 2S 0.00637 -0.05283 0.80983 24 2PX 0.00019 0.00000 0.00000 0.61197 25 2PY 0.01951 0.00000 0.00000 0.00000 0.61066 26 2PZ 0.07062 0.00000 0.00000 0.00000 0.00000 27 7 C 1S 0.00000 0.00000 0.00003 0.00009 0.00000 28 2S -0.00005 0.00003 -0.00363 -0.00790 -0.00004 29 2PX -0.00005 0.00010 -0.00911 -0.01058 0.00015 30 2PY -0.00006 0.00000 -0.00002 -0.00055 -0.00013 31 2PZ -0.00161 0.00000 0.00014 -0.00028 0.00002 32 8 H 1S 0.00001 0.00000 -0.00002 0.00000 0.00000 33 9 H 1S 0.00940 0.00012 -0.00813 -0.00223 -0.01202 34 10 H 1S -0.00079 -0.00717 0.14419 0.18949 0.06027 35 11 H 1S 0.00004 0.00000 0.00044 0.00077 0.00001 36 12 H 1S 0.00002 0.00013 -0.00814 -0.00528 -0.00955 26 27 28 29 30 26 2PZ 0.83175 27 7 C 1S 0.00000 2.07102 28 2S -0.00030 -0.05804 0.92135 29 2PX -0.00075 0.00000 0.00000 0.66220 30 2PY 0.00007 0.00000 0.00000 0.00000 0.64039 31 2PZ -0.00175 0.00000 0.00000 0.00000 0.00000 32 8 H 1S 0.00001 0.00010 -0.00624 -0.00406 -0.00577 33 9 H 1S -0.00062 0.00000 0.00007 0.00017 0.00005 34 10 H 1S 0.00579 0.00000 0.00042 0.00076 0.00009 35 11 H 1S -0.00002 -0.00668 0.12465 0.17209 0.03628 36 12 H 1S -0.00005 0.00012 -0.00824 -0.00313 -0.01047 31 32 33 34 35 31 2PZ 0.78008 32 8 H 1S -0.00330 0.60544 33 9 H 1S 0.00001 -0.00002 0.59583 34 10 H 1S 0.00000 0.00000 -0.00214 0.59141 35 11 H 1S 0.05322 -0.00290 0.00000 -0.00003 0.61230 36 12 H 1S -0.00014 -0.00002 -0.00004 -0.00215 -0.00211 36 36 12 H 1S 0.59590 Gross orbital populations: 1 1 1 H 1S 0.94389 2 2 C 1S 1.99288 3 2S 1.18739 4 2PX 0.92693 5 2PY 0.94305 6 2PZ 0.99811 7 3 C 1S 1.99282 8 2S 1.15616 9 2PX 0.93072 10 2PY 0.95845 11 2PZ 1.02692 12 4 C 1S 1.99324 13 2S 1.24153 14 2PX 0.97100 15 2PY 0.98044 16 2PZ 0.86856 17 5 C 1S 1.99282 18 2S 1.15640 19 2PX 0.93517 20 2PY 0.95703 21 2PZ 1.02359 22 6 C 1S 1.99277 23 2S 1.14555 24 2PX 0.96914 25 2PY 0.95716 26 2PZ 1.00480 27 7 C 1S 1.99288 28 2S 1.18727 29 2PX 0.97274 30 2PY 0.89570 31 2PZ 0.99982 32 8 H 1S 0.94185 33 9 H 1S 0.94083 34 10 H 1S 0.93763 35 11 H 1S 0.94390 36 12 H 1S 0.94085 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.612283 0.379547 0.000313 -0.021853 -0.023113 0.001194 2 C 0.379547 4.959012 -0.017223 0.367921 0.429852 -0.034420 3 C 0.000313 -0.017223 4.888890 -0.024736 -0.042939 0.482284 4 C -0.021853 0.367921 -0.024736 5.035376 -0.024703 -0.003670 5 C -0.023113 0.429852 -0.042939 -0.024703 4.889292 0.481846 6 C 0.001194 -0.034420 0.482284 -0.003670 0.481846 4.828619 7 C 0.000866 0.002350 0.429905 0.368010 -0.017215 -0.034424 8 H -0.002890 -0.019261 0.000910 0.378946 0.000908 0.000001 9 H -0.002099 -0.021837 0.001423 0.000698 0.391584 -0.022871 10 H -0.000027 0.001262 -0.022251 -0.000040 -0.022237 0.392563 11 H -0.000327 0.000870 -0.023108 -0.021875 0.000313 0.001195 12 H -0.000002 0.000293 0.391597 0.000700 0.001425 -0.022897 7 8 9 10 11 12 1 H 0.000866 -0.002890 -0.002099 -0.000027 -0.000327 -0.000002 2 C 0.002350 -0.019261 -0.021837 0.001262 0.000870 0.000293 3 C 0.429905 0.000910 0.001423 -0.022251 -0.023108 0.391597 4 C 0.368010 0.378946 0.000698 -0.000040 -0.021875 0.000700 5 C -0.017215 0.000908 0.391584 -0.022237 0.000313 0.001425 6 C -0.034424 0.000001 -0.022871 0.392563 0.001195 -0.022897 7 C 4.958949 -0.019279 0.000293 0.001264 0.379566 -0.021866 8 H -0.019279 0.605438 -0.000015 0.000002 -0.002898 -0.000015 9 H 0.000293 -0.000015 0.595828 -0.002137 -0.000002 -0.000036 10 H 0.001264 0.000002 -0.002137 0.591406 -0.000027 -0.002145 11 H 0.379566 -0.002898 -0.000002 -0.000027 0.612296 -0.002107 12 H -0.021866 -0.000015 -0.000036 -0.002145 -0.002107 0.595903 Mulliken atomic charges: 1 1 H 0.056109 2 C -0.048367 3 C -0.065065 4 C -0.054773 5 C -0.065011 6 C -0.069421 7 C -0.048418 8 H 0.058154 9 H 0.059170 10 H 0.062368 11 H 0.056104 12 H 0.059150 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C 0.007742 3 C -0.005914 4 C 0.003381 5 C -0.005842 6 C -0.007052 7 C 0.007686 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): = 447.3714 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3022 Y= 0.1330 Z= -0.4988 Tot= 0.5981 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.5474 YY= -32.1470 ZZ= -34.6848 XY= 0.4084 XZ= -0.5824 YZ= -0.5400 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2457 YY= 0.6461 ZZ= -1.8917 XY= 0.4084 XZ= -0.5824 YZ= -0.5400 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1379 YYY= -1.2768 ZZZ= 0.5307 XYY= 0.5405 XXY= 0.8936 XXZ= -0.3664 XZZ= 0.9262 YZZ= 0.6459 YYZ= -1.1760 XYZ= 0.9582 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -263.4002 YYYY= -234.3939 ZZZZ= -53.4613 XXXY= -12.2706 XXXZ= -7.9306 YYYX= -14.9535 YYYZ= 0.9947 ZZZX= -7.1161 ZZZY= 3.3613 XXYY= -81.7272 XXZZ= -56.5499 YYZZ= -50.0296 XXYZ= 1.3406 YYXZ= -2.6496 ZZXY= -5.4905 N-N= 2.021528949580D+02 E-N=-1.871234660362D+03 KE= 4.526409871204D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O 0.00000 15.64657 2 O 0.00000 15.65239 3 O 0.00000 15.64211 4 O 0.00000 15.63172 5 O 0.00000 15.63956 6 O 0.00000 15.63928 7 O 0.00000 1.32537 8 O 0.00000 1.45904 9 O 0.00000 1.45277 10 O 0.00000 1.32247 11 O 0.00000 1.29367 12 O 0.00000 1.21992 13 O 0.00000 0.86725 14 O 0.00000 1.07976 15 O 0.00000 1.29800 16 O 0.00000 1.19152 17 O 0.00000 1.29116 18 O 0.00000 1.28291 19 O 0.00000 1.67044 20 O 0.00000 1.53565 21 O 0.00000 2.00363 22 V 0.00000 1.38451 23 V 0.00000 1.98109 24 V 0.00000 1.13580 25 V 0.00000 2.48744 26 V 0.00000 2.97231 27 V 0.00000 2.77324 28 V 0.00000 3.10885 29 V 0.00000 2.65524 30 V 0.00000 3.29466 31 V 0.00000 3.10756 32 V 0.00000 2.74551 33 V 0.00000 2.68359 34 V 0.00000 3.04524 35 V 0.00000 2.07876 36 V 0.00000 2.43266 Total kinetic energy from orbitals= 2.282904016873D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Apr 1 13:23:47 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l9999.exe) 1\1\GINC-CX1-4-2-4\FOpt\CASSCF\STO-3G\C6H6\ALASORO\01-Apr-2009\0\\#p C AS(6,6,nroot=2,nocpmcscf)/STO-3G Guess=read Opt=Conical Pop=Full Nosym m scfcon=6\\S0/S1 Benzene Conical Intersection\\0,1\H,0.284161207,2.04 64267139,-0.9544523784\C,0.1413434387,1.1751288137,-0.322596577\C,-0.0 592151006,-1.3808761879,0.0267448894\C,1.2104977505,0.7587010648,0.603 8806527\C,-1.2288993057,0.6402274112,-0.1452167822\C,-1.3027495179,-0. 7356669643,0.1335090001\C,1.1016416854,-0.4843888149,-0.181427237\H,2. 1496067185,1.3025351081,0.6115287033\H,-2.0929413556,1.2618527396,-0.3 403029713\H,-2.2330276509,-1.2599521641,0.2994904787\H,1.9710378535,-0 .8686453344,-0.706091808\H,0.0585442771,-2.4553423857,-0.0250659703\\V ersion=EM64L-G03RevE.01\HF=-227.7803407\RMSD=0.000e+00\RMSF=1.896e-04\ Thermal=0.\Dipole=0.1189018,0.052317,-0.1962249\PG=C01 [X(C6H6)]\\@ Make no judgements where you have no compassion. -- Anne McCaffrey Job cpu time: 0 days 0 hours 14 minutes 8.7 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 03 at Wed Apr 1 13:23:49 2009.