Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Initial command: /apps/gaussian/g03_e01/g03/l1.exe /tmp/pbs.2447724.cx1/Gau-8981.inp -scrdir=/tmp/pbs.2447724.cx1/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 8982. 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_631g %mem=1200mb ---------------------------------------------------------------------- #p CAS(6,6,nroot=2,stateaverage)/6-31G(d) Guess=read Geom=check Opt=co nical Pop=Full Nosymm scfcon=6 ---------------------------------------------------------------------- 1/9=11,11=1,18=20,19=9,29=2,38=1/1,3; 2/9=110,15=1,40=1/2; 3/5=1,6=6,7=1,16=1,25=1,32=1/1,2,3; 4/5=1,7=6,17=6,18=6/1,5; 5/5=2,6=6,17=31000200,28=2,38=6/10; 8/6=4,10=90,11=11/1; 11/31=1,42=1,45=1/1; 10/6=1,10=600005,28=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; 3/5=1,6=6,7=1,16=1,25=1,32=1/1,2,3; 4/5=5,7=6,16=3,17=6,18=6/1,5; 5/5=2,6=6,17=31000200,23=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=600005,28=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 17:12:30 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l101.exe) ---------------------------------- S0/S1 Benzene Conical Intersection ---------------------------------- Redundant internal coordinates taken from checkpoint file: /work/alasoro/benzene/benz_cas_s0s1_conical_631g.chk Charge = 0 Multiplicity = 1 H,0,0.284161207,2.0464267139,-0.9544523784 C,0,0.1413434387,1.1751288137,-0.322596577 C,0,-0.0592151006,-1.3808761879,0.0267448894 C,0,1.2104977505,0.7587010648,0.6038806527 C,0,-1.2288993057,0.6402274112,-0.1452167822 C,0,-1.3027495179,-0.7356669643,0.1335090001 C,0,1.1016416854,-0.4843888149,-0.181427237 H,0,2.1496067185,1.3025351081,0.6115287033 H,0,-2.0929413556,1.2618527396,-0.3403029713 H,0,-2.2330276509,-1.2599521641,0.2994904787 H,0,1.9710378535,-0.8686453344,-0.706091808 H,0,0.0585442771,-2.4553423857,-0.0250659703 Recover connectivity data from disk. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 1 12 12 12 12 12 12 1 1 1 AtmWgt= 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 0 0 0 0 0 0 1 1 1 AtZEff= -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 Atom 11 12 IAtWgt= 1 1 AtmWgt= 1.0078250 1.0078250 NucSpn= 1 1 AtZEff= -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 Leave Link 101 at Wed Apr 1 17:12:31 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) 1.0857 estimate D2E/DX2 ! ! R2 R(2,4) 1.4747 estimate D2E/DX2 ! ! R3 R(2,5) 1.4816 estimate D2E/DX2 ! ! R4 R(3,6) 1.405 estimate D2E/DX2 ! ! R5 R(3,7) 1.4814 estimate D2E/DX2 ! ! R6 R(3,12) 1.0821 estimate D2E/DX2 ! ! R7 R(4,7) 1.4744 estimate D2E/DX2 ! ! R8 R(4,8) 1.0852 estimate D2E/DX2 ! ! R9 R(5,6) 1.4058 estimate D2E/DX2 ! ! R10 R(5,9) 1.0821 estimate D2E/DX2 ! ! R11 R(6,10) 1.0807 estimate D2E/DX2 ! ! R12 R(7,11) 1.0857 estimate D2E/DX2 ! ! A1 A(1,2,4) 119.7918 estimate D2E/DX2 ! ! A2 A(1,2,5) 118.7543 estimate D2E/DX2 ! ! A3 A(4,2,5) 119.5596 estimate D2E/DX2 ! ! A4 A(6,3,7) 115.2347 estimate D2E/DX2 ! ! A5 A(6,3,12) 123.7736 estimate D2E/DX2 ! ! A6 A(7,3,12) 120.5879 estimate D2E/DX2 ! ! A7 A(2,4,7) 81.3692 estimate D2E/DX2 ! ! A8 A(2,4,8) 119.3592 estimate D2E/DX2 ! ! A9 A(7,4,8) 119.3503 estimate D2E/DX2 ! ! A10 A(2,5,6) 115.1934 estimate D2E/DX2 ! ! A11 A(2,5,9) 120.6283 estimate D2E/DX2 ! ! A12 A(6,5,9) 123.7811 estimate D2E/DX2 ! ! A13 A(3,6,5) 112.8235 estimate D2E/DX2 ! ! A14 A(3,6,10) 123.4205 estimate D2E/DX2 ! ! A15 A(5,6,10) 123.402 estimate D2E/DX2 ! ! A16 A(3,7,4) 119.5528 estimate D2E/DX2 ! ! A17 A(3,7,11) 118.7646 estimate D2E/DX2 ! ! A18 A(4,7,11) 119.7798 estimate D2E/DX2 ! ! D1 D(1,2,4,7) -121.7036 estimate D2E/DX2 ! ! D2 D(1,2,4,8) -2.7936 estimate D2E/DX2 ! ! D3 D(5,2,4,7) 74.1506 estimate D2E/DX2 ! ! D4 D(5,2,4,8) -166.9394 estimate D2E/DX2 ! ! D5 D(1,2,5,6) 152.3911 estimate D2E/DX2 ! ! D6 D(1,2,5,9) -20.6418 estimate D2E/DX2 ! ! D7 D(4,2,5,6) -43.2988 estimate D2E/DX2 ! ! D8 D(4,2,5,9) 143.6682 estimate D2E/DX2 ! ! D9 D(7,3,6,5) 7.4627 estimate D2E/DX2 ! ! D10 D(7,3,6,10) -179.1691 estimate D2E/DX2 ! ! D11 D(12,3,6,5) -165.2626 estimate D2E/DX2 ! ! D12 D(12,3,6,10) 8.1056 estimate D2E/DX2 ! ! D13 D(6,3,7,4) 43.31 estimate D2E/DX2 ! ! D14 D(6,3,7,11) -152.4165 estimate D2E/DX2 ! ! D15 D(12,3,7,4) -143.7133 estimate D2E/DX2 ! ! D16 D(12,3,7,11) 20.5603 estimate D2E/DX2 ! ! D17 D(2,4,7,3) -74.1482 estimate D2E/DX2 ! ! D18 D(2,4,7,11) 121.7394 estimate D2E/DX2 ! ! D19 D(8,4,7,3) 166.9328 estimate D2E/DX2 ! ! D20 D(8,4,7,11) 2.8203 estimate D2E/DX2 ! ! D21 D(2,5,6,3) -7.4613 estimate D2E/DX2 ! ! D22 D(2,5,6,10) 179.1691 estimate D2E/DX2 ! ! D23 D(9,5,6,3) 165.3246 estimate D2E/DX2 ! ! D24 D(9,5,6,10) -8.045 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 17:12:33 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.284161 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 17:12:34 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 202.1528949580 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 17:12:36 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.891D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Wed Apr 1 17:12:37 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 1 17:12:38 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_631g.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed Apr 1 17:12:39 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 17:12:43 2009, MaxMem= 157286400 cpu: 1.7 (Enter /apps/gaussian/g03_e01/g03/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-06 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic Defining IBUGAM 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 -0.068430 UV -0.013872 TOTAL -230.549467 ITN= 1 MaxIt= 64 E= -230.4671645773 DE=-2.30D+02 Acc= 1.00D-06 Lan= 0 ITN= 2 MaxIt= 64 E= -230.4966618081 DE=-2.95D-02 Acc= 1.00D-06 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5163184763 DE=-1.97D-02 Acc= 1.00D-06 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5263422833 DE=-1.00D-02 Acc= 1.00D-06 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5375813193 DE=-1.12D-02 Acc= 1.00D-06 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5473336256 DE=-9.75D-03 Acc= 1.00D-06 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5520631071 DE=-4.73D-03 Acc= 1.00D-06 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5568789684 DE=-4.82D-03 Acc= 1.00D-06 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5608311357 DE=-3.95D-03 Acc= 1.00D-06 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5640964926 DE=-3.27D-03 Acc= 1.00D-06 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5652962909 DE=-1.20D-03 Acc= 1.00D-06 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5661079394 DE=-8.12D-04 Acc= 1.00D-06 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5668462579 DE=-7.38D-04 Acc= 1.00D-06 Lan= 0 ITN= 14 MaxIt= 64 E= -230.5671078732 DE=-2.62D-04 Acc= 1.00D-06 Lan= 0 ITN= 15 MaxIt= 64 E= -230.5672789967 DE=-1.71D-04 Acc= 1.00D-06 Lan= 0 ITN= 16 MaxIt= 64 E= -230.5673387011 DE=-5.97D-05 Acc= 1.00D-06 Lan= 0 ITN= 17 MaxIt= 64 E= -230.5673708810 DE=-3.22D-05 Acc= 1.00D-06 Lan= 0 ITN= 18 MaxIt= 64 E= -230.5673768112 DE=-5.93D-06 Acc= 1.00D-06 Lan= 0 ITN= 19 MaxIt= 64 E= -230.5673805093 DE=-3.70D-06 Acc= 1.00D-06 Lan= 0 ITN= 20 MaxIt= 64 E= -230.5673818392 DE=-1.33D-06 Acc= 1.00D-06 Lan= 0 ITN= 21 MaxIt= 64 E= -230.5673818802 DE=-4.09D-08 Acc= 1.00D-06 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5690136630 ( 135) 0.8538057 ( 40)-0.2517265 ( 93) 0.2288694 ( 149)-0.1511607 ( 107) 0.1466964 ( 158)-0.1424917 ( 140)-0.1147517 ( 113)-0.1079370 ( 75) 0.0969573 ( 74)-0.0933731 ( 175)-0.0685290 ( 98)-0.0656672 ( 163) 0.0603427 ( 136)-0.0540606 ( 56) 0.0486293 ( 69) 0.0424733 ( 131) 0.0410533 ( 160) 0.0398543 ( 43) 0.0398488 ( 165) 0.0397018 ( 126)-0.0348915 ( 35) 0.0322524 ( 24) 0.0322191 ( 87)-0.0314549 ( 29)-0.0311700 ( 130) 0.0289377 ( 124) 0.0286974 ( 95)-0.0285336 ( 109)-0.0266248 ( 115)-0.0249103 ( 62)-0.0247976 ( 170) 0.0245688 ( 14) 0.0239215 ( 134)-0.0235431 ( 162)-0.0232861 ( 101)-0.0228420 ( 150) 0.0225842 ( 94)-0.0225809 ( 133) 0.0217628 ( 146) 0.0215992 ( 3)-0.0215474 ( 155) 0.0210691 ( 15)-0.0201804 ( 27) 0.0196501 ( 117) 0.0192643 ( 151)-0.0188778 ( 114) 0.0186215 ( 51)-0.0183990 ( 71) 0.0173171 ( 63)-0.0168078 ( ( 2) EIGENVALUE -230.5673820922 ( 124) 0.8759114 ( 76)-0.2438066 ( 141) 0.1965883 ( 116)-0.1687372 ( 147) 0.1151970 ( 120) 0.1053533 ( 86)-0.0953848 ( 137)-0.0950685 ( 125)-0.0820882 ( 36) 0.0806077 ( 83)-0.0760808 ( 73) 0.0741527 ( 47)-0.0711783 ( 129)-0.0569287 ( 156)-0.0568628 ( 157) 0.0525756 ( 39)-0.0504324 ( 154) 0.0465738 ( 102)-0.0448810 ( 42) 0.0403228 ( 19)-0.0381090 ( 96) 0.0324332 ( 90)-0.0321603 ( 78) 0.0296504 ( 143) 0.0285674 ( 57)-0.0281740 ( 135)-0.0278919 ( 142)-0.0272758 ( 173) 0.0259611 ( 104)-0.0254092 ( 103) 0.0223222 ( 37) 0.0220657 ( 122)-0.0211278 ( 59)-0.0208600 ( 172)-0.0188456 ( 45) 0.0186334 ( 77) 0.0184632 ( 123)-0.0168517 ( 161) 0.0167480 ( 23) 0.0164028 ( 139)-0.0162200 ( 21) 0.0157089 ( 41)-0.0155756 ( 70)-0.0151663 ( 169) 0.0150802 ( 152) 0.0148600 ( 99) 0.0145892 ( 58)-0.0143147 ( 26) 0.0132312 ( 34)-0.0128626 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.104015D+01 2 -0.667816D-01 0.977324D+00 3 0.965570D-02 0.354683D+00 0.136791D+00 4 0.418360D+00 -0.157401D-01 -0.212610D-01 0.183070D+01 5 0.338029D-01 0.732529D-02 -0.183245D-03 0.744242D-01 0.983744D-01 6 -0.737780D-01 0.508040D-03 -0.281628D-02 -0.499951D-02 -0.103030D-02 6 6 0.191667D+01 Density Matrix for State 1 1 2 3 4 5 1 0.265965D+00 2 0.667564D-01 0.183487D+01 3 -0.965076D-02 -0.354681D+00 0.152589D+00 4 -0.418376D+00 0.157462D-01 0.212698D-01 0.173606D+01 5 -0.338025D-01 -0.732469D-02 0.184231D-03 -0.744241D-01 0.756851D-01 6 0.737771D-01 -0.511722D-03 0.280890D-02 0.499777D-02 0.102870D-02 6 6 0.193483D+01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.653057D+00 2 -0.126117D-04 0.140609D+01 3 0.246881D-05 0.120971D-05 0.144690D+00 4 -0.820782D-05 0.302977D-05 0.439081D-05 0.178338D+01 5 0.189114D-06 0.300334D-06 0.492846D-06 0.811915D-07 0.870297D-01 6 -0.432025D-06 -0.184076D-05 -0.368999D-05 -0.874043D-06 -0.802907D-06 6 6 0.192575D+01 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Leave Link 510 at Wed Apr 1 17:15:52 2009, MaxMem= 157286400 cpu: 186.7 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Wed Apr 1 17:15:53 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 17:15:56 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 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= -0.0016316 Derivative Coupling -0.0024772423 0.0007081159 -0.0036973399 0.0624281086 0.0061568123 0.0123289898 0.0568973740 0.0007814856 -0.0072718191 -0.0263490881 0.0441859958 -0.0075663835 -0.0277889335 -0.0468096533 0.0103622441 -0.0256058279 0.0449323527 -0.0035461241 -0.0344809609 -0.0587041520 -0.0041297486 -0.0017215253 0.0030842171 -0.0002143598 0.0008528118 0.0028665607 0.0071832914 -0.0004954847 0.0008415081 -0.0000365655 0.0010563244 0.0021024300 0.0046556980 -0.0023155563 -0.0001456730 -0.0080678829 Unscaled Gradient Difference -0.0069197436 0.0178458164 0.0171714559 -0.0867811945 0.0702779149 0.0491063430 0.0206103134 0.0164101555 -0.0128420032 -0.0104977056 -0.0236771329 -0.1135449780 0.0330498753 0.0205110066 -0.0149619407 0.0124204385 0.0000588246 0.0082923740 0.0228647456 -0.0883337960 0.0655627746 0.0016067626 0.0004928949 0.0012684989 0.0022125566 -0.0015793502 -0.0107829114 -0.0001871894 -0.0001723401 0.0010201213 0.0104607219 -0.0132115424 0.0186924661 0.0011604192 0.0013775487 -0.0089822007 Gradient of iOther State 0.0057301658 -0.0086091354 -0.0158406910 0.0781353624 -0.0676597332 -0.0572535190 -0.0221653036 -0.0211700359 0.0148265062 0.0170128218 0.0240228296 0.1220188341 -0.0344246266 -0.0125242676 0.0148215757 -0.0138987050 -0.0048568029 -0.0022535278 -0.0196965100 0.0859600303 -0.0717335294 0.0044644196 0.0027238202 -0.0012623913 -0.0071964584 0.0048926527 0.0070304343 -0.0045045228 -0.0025859010 -0.0007636471 -0.0032677555 0.0075197501 -0.0166169075 -0.0001888876 -0.0077132067 0.0070268627 Gradient of iVec State. -0.0011895778 0.0092366810 0.0013307649 -0.0086458321 0.0026181817 -0.0081471760 -0.0015549902 -0.0047598805 0.0019845030 0.0065151162 0.0003456966 0.0084738562 -0.0013747513 0.0079867390 -0.0001403649 -0.0014782665 -0.0047979783 0.0060388461 0.0031682356 -0.0023737656 -0.0061707548 0.0060711822 0.0032167151 0.0000061077 -0.0049839018 0.0033133024 -0.0037524771 -0.0046917122 -0.0027582411 0.0002564742 0.0071929664 -0.0056917923 0.0020755586 0.0009715316 -0.0063356581 -0.0019553380 The angle between DerCp and UGrDif has cos=-0.040 and it is: 1.611 rad or : 92.32 degrees. The length**2 of DerCp is:0.0207 and GrDif is:0.0454 But the length of DerCp is:0.1438 and GrDif is:0.2131 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.1438) and UGrDif(L=0.2131) is 92.32 degs Angle of Force (L=0.0287) and UGrDif(L=0.2131) is 91.67 degs Angle of Force (L=0.0287) and DerCp (L=0.1438) is 110.30 degs Angle of UGrDif(L=0.2131) and DerCp (L=0.1438) is 92.32 degs Angle of UGrDif(L=0.2131) and Force (L=0.0268) is 90.00 degs Angle of Dercpl(L=0.1438) and Force (L=0.0268) is 90.00 degs Projected Gradient of iVec State. -0.0014019972 0.0093898434 0.0011739297 -0.0048142095 0.0034553508 -0.0070045361 0.0025180255 -0.0046099846 0.0014044786 0.0046233562 0.0032775800 0.0072866921 -0.0031128453 0.0048541319 0.0004923866 -0.0031848722 -0.0016759610 0.0058407889 0.0009058766 -0.0069668504 -0.0060757137 0.0059609399 0.0034338626 -0.0000013949 -0.0049117628 0.0035032557 -0.0033162371 -0.0047272265 -0.0027007814 0.0002598768 0.0073272966 -0.0056226937 0.0025079116 0.0008174187 -0.0063377534 -0.0025681825 Projected Ivec Gradient: RMS= 0.00447 MAX= 0.00939 SCoeff= 1.5315457797346674E-002 Scaled Projected Gradient of iVec State. -0.0015079762 0.0096631603 0.0014369184 -0.0061433032 0.0045316893 -0.0062524500 0.0028336819 -0.0043586555 0.0012077975 0.0044625790 0.0029149539 0.0055476987 -0.0026066713 0.0051682674 0.0002632377 -0.0029946475 -0.0016750601 0.0059677904 0.0012560606 -0.0083197229 -0.0050715898 0.0059855482 0.0034414115 0.0000180327 -0.0048778765 0.0034790673 -0.0034813823 -0.0047300934 -0.0027034209 0.0002755005 0.0074875073 -0.0058250345 0.0027941953 0.0008351911 -0.0063166556 -0.0027057490 Leave Link 1003 at Wed Apr 1 17:16:50 2009, MaxMem= 157286400 cpu: 52.9 (Enter /apps/gaussian/g03_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=3. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 H 1S -0.00027 0.00028 0.00005 0.00004 -0.00008 2 2S -0.00078 -0.00092 -0.00009 0.00085 -0.00022 3 2 C 1S -0.02993 -0.89189 0.00882 0.44188 -0.00628 4 2S -0.00038 -0.02467 0.00013 0.01245 -0.00016 5 2PX 0.00003 -0.00019 -0.00007 0.00005 0.00005 6 2PY -0.00027 0.00040 -0.00002 -0.00003 -0.00004 7 2PZ -0.00018 -0.00039 0.00003 0.00004 -0.00005 8 3S 0.00206 0.01187 -0.00280 -0.00879 0.00076 9 3PX 0.00304 -0.00094 0.00099 -0.00076 -0.00084 10 3PY 0.00113 -0.00232 0.00084 0.00174 0.00014 11 3PZ 0.00023 0.00154 -0.00014 -0.00047 -0.00050 12 4XX -0.00027 0.00143 0.00040 -0.00053 -0.00026 13 4YY -0.00001 0.00156 0.00016 -0.00075 0.00001 14 4ZZ -0.00016 0.00158 0.00008 -0.00057 -0.00008 15 4XY 0.00006 -0.00007 0.00012 0.00011 -0.00002 16 4XZ -0.00026 -0.00008 -0.00003 0.00008 0.00000 17 4YZ 0.00013 0.00025 -0.00004 -0.00016 0.00004 18 3 C 1S -0.00125 -0.00511 0.69842 -0.01073 0.45991 19 2S -0.00046 0.00006 0.01947 -0.00028 0.01258 20 2PX -0.00004 0.00003 0.00003 -0.00002 0.00014 21 2PY -0.00008 0.00008 0.00021 0.00003 0.00008 22 2PZ -0.00005 -0.00013 -0.00008 -0.00007 -0.00013 23 3S 0.00375 -0.00313 -0.00846 -0.00449 -0.00265 24 3PX 0.00040 -0.00047 0.00003 -0.00100 -0.00103 25 3PY 0.00227 -0.00180 -0.00127 -0.00202 0.00024 26 3PZ -0.00013 -0.00021 0.00021 -0.00009 0.00007 27 4XX 0.00001 0.00020 -0.00126 0.00041 -0.00106 28 4YY 0.00002 0.00007 -0.00132 0.00029 -0.00094 29 4ZZ -0.00015 0.00018 -0.00157 0.00018 -0.00113 30 4XY 0.00006 0.00007 -0.00002 0.00016 0.00000 31 4XZ -0.00005 -0.00005 -0.00004 -0.00011 0.00002 32 4YZ 0.00003 -0.00002 0.00004 -0.00004 -0.00001 33 4 C 1S 0.99503 -0.03992 0.00001 -0.01367 0.00098 34 2S 0.02758 -0.00170 0.00000 -0.00058 -0.00031 35 2PX 0.00009 0.00008 -0.00005 0.00002 0.00014 36 2PY -0.00008 0.00004 0.00009 0.00002 0.00007 37 2PZ -0.00151 -0.00007 -0.00001 -0.00002 -0.00009 38 3S -0.01485 -0.00233 0.00003 -0.00079 0.00162 39 3PX -0.00041 0.00126 0.00010 -0.00068 -0.00108 40 3PY 0.00002 -0.00006 -0.00023 0.00189 -0.00066 41 3PZ 0.00300 -0.00013 0.00001 -0.00021 -0.00050 42 4XX -0.00148 0.00017 -0.00003 -0.00001 -0.00005 43 4YY -0.00159 0.00022 0.00004 0.00019 -0.00005 44 4ZZ -0.00178 0.00043 -0.00001 0.00010 -0.00008 45 4XY 0.00015 -0.00007 0.00002 0.00001 0.00001 46 4XZ 0.00023 0.00029 -0.00003 -0.00008 0.00008 47 4YZ 0.00012 0.00007 0.00006 0.00031 0.00004 48 5 C 1S -0.00125 -0.01057 -0.70739 0.00543 0.51034 49 2S -0.00046 -0.00013 -0.01972 0.00026 0.01399 50 2PX -0.00008 0.00009 -0.00021 0.00004 0.00017 51 2PY 0.00000 -0.00005 0.00010 0.00001 0.00006 52 2PZ -0.00005 -0.00014 0.00005 -0.00003 -0.00013 53 3S 0.00375 -0.00521 0.00913 0.00167 -0.00328 54 3PX 0.00216 -0.00277 0.00118 0.00071 -0.00039 55 3PY -0.00078 0.00043 -0.00091 0.00017 -0.00094 56 3PZ 0.00013 -0.00048 -0.00001 -0.00003 0.00017 57 4XX 0.00006 0.00040 0.00131 -0.00026 -0.00107 58 4YY -0.00005 0.00023 0.00124 -0.00013 -0.00112 59 4ZZ -0.00014 0.00026 0.00156 -0.00004 -0.00124 60 4XY 0.00003 0.00016 -0.00003 -0.00005 -0.00006 61 4XZ 0.00001 -0.00010 -0.00003 0.00003 0.00003 62 4YZ -0.00007 -0.00005 0.00011 0.00005 0.00000 63 6 C 1S -0.00031 -0.00004 0.05523 -0.00001 0.72017 64 2S 0.00011 0.00013 0.00154 0.00004 0.01997 65 2PX -0.00006 0.00003 -0.00005 0.00005 0.00003 66 2PY -0.00003 0.00003 0.00011 -0.00007 0.00001 67 2PZ 0.00002 -0.00020 -0.00001 -0.00006 -0.00009 68 3S -0.00267 0.00197 -0.00081 0.00067 -0.00590 69 3PX -0.00174 0.00090 0.00071 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-0.00393 -0.00576 95 9 H 1S 0.00000 0.00000 0.00001 0.00004 0.00001 96 2S 0.00001 0.00000 0.00013 0.00051 0.00013 97 10 H 1S 0.00000 0.00000 0.00004 0.00014 0.00002 98 2S 0.00002 0.00000 0.00068 0.00196 0.00013 99 11 H 1S 0.01128 0.02211 0.03568 0.04824 0.00910 100 2S 0.00635 0.01107 0.01190 0.04032 0.00911 101 12 H 1S -0.00029 0.00000 -0.00203 -0.00052 -0.00432 102 2S -0.00367 -0.00007 -0.00602 -0.00215 -0.01050 86 87 88 89 90 86 3PZ 0.19503 87 4XX 0.00000 0.00152 88 4YY 0.00000 -0.00022 0.00127 89 4ZZ 0.00000 -0.00012 -0.00012 0.00057 90 4XY 0.00000 0.00000 0.00000 0.00000 0.00195 91 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S -0.00141 0.00000 0.00000 0.00000 0.00005 94 2S -0.00387 0.00016 -0.00010 -0.00011 0.00021 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00005 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00004 -0.00001 0.00000 0.00000 0.00000 99 11 H 1S 0.01551 0.00408 -0.00078 0.00006 0.00198 100 2S 0.01140 0.00310 -0.00157 0.00026 0.00038 101 12 H 1S -0.00007 -0.00001 0.00005 0.00000 0.00001 102 2S -0.00033 -0.00033 0.00038 0.00007 -0.00004 91 92 93 94 95 91 4XZ 0.00141 92 4YZ 0.00000 0.00150 93 8 H 1S 0.00001 -0.00001 0.20842 94 2S 0.00003 -0.00012 0.09647 0.11570 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.20633 96 2S 0.00000 0.00000 0.00000 -0.00003 0.08761 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00001 -0.00016 99 11 H 1S 0.00319 0.00044 -0.00001 -0.00036 0.00000 100 2S 0.00053 0.00004 -0.00055 -0.00212 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00001 0.00000 0.00000 -0.00003 0.00000 96 97 98 99 100 96 2S 0.09489 97 10 H 1S -0.00018 0.20804 98 2S -0.00043 0.08736 0.09484 99 11 H 1S 0.00000 0.00000 0.00000 0.20700 100 2S 0.00000 0.00000 -0.00008 0.08872 0.09891 101 12 H 1S 0.00000 0.00000 -0.00016 0.00000 -0.00026 102 2S -0.00010 -0.00018 -0.00044 -0.00015 -0.00070 101 102 101 12 H 1S 0.20639 102 2S 0.08768 0.09505 Gross orbital populations: 1 1 1 H 1S 0.52238 2 2S 0.28222 3 2 C 1S 1.99677 4 2S 0.65326 5 2PX 0.67485 6 2PY 0.61583 7 2PZ 0.65597 8 3S 0.58860 9 3PX 0.22485 10 3PY 0.38929 11 3PZ 0.40374 12 4XX 0.01918 13 4YY 0.01445 14 4ZZ 0.00216 15 4XY 0.01024 16 4XZ 0.01065 17 4YZ 0.00920 18 3 C 1S 1.99650 19 2S 0.65719 20 2PX 0.70131 21 2PY 0.70730 22 2PZ 0.53855 23 3S 0.51178 24 3PX 0.19990 25 3PY 0.30860 26 3PZ 0.42247 27 4XX 0.01902 28 4YY 0.03450 29 4ZZ -0.01699 30 4XY 0.01393 31 4XZ 0.00639 32 4YZ 0.00270 33 4 C 1S 1.99684 34 2S 0.65907 35 2PX 0.69106 36 2PY 0.68947 37 2PZ 0.57653 38 3S 0.64376 39 3PX 0.26315 40 3PY 0.24620 41 3PZ 0.33371 42 4XX 0.02249 43 4YY 0.01208 44 4ZZ -0.00023 45 4XY 0.01199 46 4XZ 0.00752 47 4YZ 0.00986 48 5 C 1S 1.99650 49 2S 0.65714 50 2PX 0.68633 51 2PY 0.71415 52 2PZ 0.54706 53 3S 0.51205 54 3PX 0.26158 55 3PY 0.25335 56 3PZ 0.41710 57 4XX 0.02705 58 4YY 0.02248 59 4ZZ -0.01518 60 4XY 0.01530 61 4XZ 0.00416 62 4YZ 0.00568 63 6 C 1S 1.99655 64 2S 0.66561 65 2PX 0.72311 66 2PY 0.72214 67 2PZ 0.57309 68 3S 0.50557 69 3PX 0.29822 70 3PY 0.22954 71 3PZ 0.45292 72 4XX 0.02943 73 4YY 0.02025 74 4ZZ -0.01667 75 4XY 0.01531 76 4XZ 0.00449 77 4YZ 0.00642 78 7 C 1S 1.99677 79 2S 0.65289 80 2PX 0.69621 81 2PY 0.62123 82 2PZ 0.63551 83 3S 0.58904 84 3PX 0.35939 85 3PY 0.24092 86 3PZ 0.42354 87 4XX 0.02199 88 4YY 0.01535 89 4ZZ -0.00401 90 4XY 0.01411 91 4XZ 0.00842 92 4YZ 0.00995 93 8 H 1S 0.52414 94 2S 0.30276 95 9 H 1S 0.52223 96 2S 0.28359 97 10 H 1S 0.52531 98 2S 0.27959 99 11 H 1S 0.52214 100 2S 0.28194 101 12 H 1S 0.52234 102 2S 0.28365 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.484204 0.379052 0.001200 -0.033231 -0.028969 0.002459 2 C 0.379052 5.277622 -0.043013 0.296160 0.388644 -0.065815 3 C 0.001200 -0.043013 5.010639 -0.051625 -0.069385 0.523440 4 C -0.033231 0.296160 -0.051625 5.353142 -0.049928 0.001846 5 C -0.028969 0.388644 -0.069385 -0.049928 5.012418 0.530388 6 C 0.002459 -0.065815 0.523440 0.001846 0.530388 4.973852 7 C 0.004872 0.099840 0.395654 0.289391 -0.044505 -0.066120 8 H -0.003106 -0.038261 0.003072 0.387076 0.003057 -0.000240 9 H -0.001072 -0.033759 0.002932 0.001765 0.388941 -0.029497 10 H -0.000081 0.003282 -0.030052 -0.000266 -0.030037 0.382797 11 H -0.000734 0.004357 -0.028766 -0.032653 0.001202 0.002484 12 H 0.000001 0.000939 0.389041 0.001803 0.002913 -0.029608 7 8 9 10 11 12 1 H 0.004872 -0.003106 -0.001072 -0.000081 -0.000734 0.000001 2 C 0.099840 -0.038261 -0.033759 0.003282 0.004357 0.000939 3 C 0.395654 0.003072 0.002932 -0.030052 -0.028766 0.389041 4 C 0.289391 0.387076 0.001765 -0.000266 -0.032653 0.001803 5 C -0.044505 0.003057 0.388941 -0.030037 0.001202 0.002913 6 C -0.066120 -0.000240 -0.029497 0.382797 0.002484 -0.029608 7 C 5.291430 -0.038675 0.000968 0.003280 0.379068 -0.033871 8 H -0.038675 0.517057 -0.000027 0.000006 -0.003037 -0.000027 9 H 0.000968 -0.000027 0.476437 -0.000766 0.000000 -0.000103 10 H 0.003280 0.000006 -0.000766 0.477593 -0.000081 -0.000777 11 H 0.379068 -0.003037 0.000000 -0.000081 0.483350 -0.001112 12 H -0.033871 -0.000027 -0.000103 -0.000777 -0.001112 0.476789 Mulliken atomic charges: 1 1 H 0.195404 2 C -0.269048 3 C -0.103139 4 C -0.163479 5 C -0.104740 6 C -0.225987 7 C -0.281331 8 H 0.173105 9 H 0.194180 10 H 0.195101 11 H 0.195920 12 H 0.194013 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C -0.073644 3 C 0.090874 4 C 0.009626 5 C 0.089440 6 C -0.030886 7 C -0.085410 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): = 451.8373 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2121 Y= -0.1429 Z= -0.9017 Tot= 0.9373 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.6525 YY= -32.4212 ZZ= -39.3123 XY= -0.2990 XZ= -0.8886 YZ= -1.1449 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1428 YY= 2.3741 ZZ= -4.5170 XY= -0.2990 XZ= -0.8886 YZ= -1.1449 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2208 YYY= -2.9236 ZZZ= -0.8123 XYY= 0.1541 XXY= 1.0781 XXZ= -0.9991 XZZ= 0.7561 YZZ= 0.8070 YYZ= -2.7685 XYZ= 1.9750 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -273.4460 YYYY= -242.5653 ZZZZ= -71.0033 XXXY= -13.5520 XXXZ= -9.5368 YYYX= -15.9619 YYYZ= -1.5384 ZZZX= -8.7362 ZZZY= 2.2236 XXYY= -84.7362 XXZZ= -64.2311 YYZZ= -55.9889 XXYZ= 1.2393 YYXZ= -3.3542 ZZXY= -6.7931 N-N= 2.021528949580D+02 E-N=-1.881979001989D+03 KE= 4.603649161703D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O 0.00000 16.01102 2 O 0.00000 16.00704 3 O 0.00000 16.00384 4 O 0.00000 16.00987 5 O 0.00000 15.99321 6 O 0.00000 16.01415 7 O 0.00000 1.37717 8 O 0.00000 1.51010 9 O 0.00000 1.48900 10 O 0.00000 1.37847 11 O 0.00000 1.35701 12 O 0.00000 1.24256 13 O 0.00000 0.92681 14 O 0.00000 1.12514 15 O 0.00000 1.30404 16 O 0.00000 1.28379 17 O 0.00000 1.30451 18 O 0.00000 1.32253 19 O 0.00000 1.35612 20 O 0.00000 1.22656 21 O 0.00000 1.81860 22 V 0.00000 1.13966 23 V 0.00000 1.83728 24 V 0.00000 0.92670 25 V 0.00000 0.82706 26 V 0.00000 1.05269 27 V 0.00000 1.27228 28 V 0.00000 1.34036 29 V 0.00000 1.41289 30 V 0.00000 2.34908 31 V 0.00000 2.48667 32 V 0.00000 1.24165 33 V 0.00000 1.57391 34 V 0.00000 1.35375 35 V 0.00000 0.80642 36 V 0.00000 0.99388 37 V 0.00000 2.60492 38 V 0.00000 2.25493 39 V 0.00000 2.58147 40 V 0.00000 2.22274 41 V 0.00000 1.99184 42 V 0.00000 2.39427 43 V 0.00000 2.68280 44 V 0.00000 2.13636 45 V 0.00000 2.03968 46 V 0.00000 2.53691 47 V 0.00000 2.26786 48 V 0.00000 1.60492 49 V 0.00000 2.73123 50 V 0.00000 2.82668 51 V 0.00000 2.34519 52 V 0.00000 2.80938 53 V 0.00000 2.48754 54 V 0.00000 2.12860 55 V 0.00000 2.03680 56 V 0.00000 2.46485 57 V 0.00000 2.34367 58 V 0.00000 2.51870 59 V 0.00000 2.65112 60 V 0.00000 2.42663 61 V 0.00000 2.22011 62 V 0.00000 1.89045 63 V 0.00000 2.24241 64 V 0.00000 1.16803 65 V 0.00000 0.86201 66 V 0.00000 1.07700 67 V 0.00000 3.39161 68 V 0.00000 4.64744 69 V 0.00000 10.24666 70 V 0.00000 3.44456 71 V 0.00000 3.96226 72 V 0.00000 2.65355 73 V 0.00000 3.75131 74 V 0.00000 3.33587 75 V 0.00000 3.12336 76 V 0.00000 2.65107 77 V 0.00000 10.18409 78 V 0.00000 2.62726 79 V 0.00000 3.23940 80 V 0.00000 10.36049 81 V 0.00000 10.13292 82 V 0.00000 3.65110 83 V 0.00000 3.75127 84 V 0.00000 3.41555 85 V 0.00000 2.76876 86 V 0.00000 3.49145 87 V 0.00000 4.76929 88 V 0.00000 4.37204 89 V 0.00000 3.32916 90 V 0.00000 4.27159 91 V 0.00000 3.51178 92 V 0.00000 10.13954 93 V 0.00000 4.20180 94 V 0.00000 4.06067 95 V 0.00000 3.24911 96 V 0.00000 10.17376 97 V 0.00000 4.45890 98 V 0.00000 2.76503 99 V 0.00000 4.14529 100 V 0.00000 3.14402 101 V 0.00000 3.22396 102 V 0.00000 3.67851 Total kinetic energy from orbitals= 2.321230579828D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Apr 1 17:16:52 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Dipole =-8.34630474D-02-5.62307595D-02-3.54765014D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001507976 -0.009663160 -0.001436918 2 6 0.006143303 -0.004531689 0.006252450 3 6 -0.002833682 0.004358656 -0.001207797 4 6 -0.004462579 -0.002914954 -0.005547699 5 6 0.002606671 -0.005168267 -0.000263238 6 6 0.002994647 0.001675060 -0.005967790 7 6 -0.001256061 0.008319723 0.005071590 8 1 -0.005985548 -0.003441411 -0.000018033 9 1 0.004877876 -0.003479067 0.003481382 10 1 0.004730093 0.002703421 -0.000275500 11 1 -0.007487507 0.005825035 -0.002794195 12 1 -0.000835191 0.006316656 0.002705749 ------------------------------------------------------------------- Cartesian Forces: Max 0.009663160 RMS 0.004507420 Leave Link 716 at Wed Apr 1 17:16:53 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014511102 RMS 0.005304999 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 --- 0.01139 0.01148 0.01528 0.01557 0.01737 Eigenvalues --- 0.01763 0.02035 0.03908 0.05931 0.06331 Eigenvalues --- 0.15057 0.15288 0.15776 0.15880 0.15910 Eigenvalues --- 0.16668 0.18623 0.22029 0.30881 0.32826 Eigenvalues --- 0.33940 0.34483 0.35311 0.35313 0.35369 Eigenvalues --- 0.35736 0.35737 0.35914 0.42654 0.43716 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= 63.67 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.345 Iteration 1 RMS(Cart)= 0.04595612 RMS(Int)= 0.00182171 Iteration 2 RMS(Cart)= 0.00178038 RMS(Int)= 0.00029152 Iteration 3 RMS(Cart)= 0.00000158 RMS(Int)= 0.00029152 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05172 -0.00672 0.00000 -0.00656 -0.00656 2.04516 R2 2.78686 -0.01451 0.00000 -0.01505 -0.01497 2.77189 R3 2.79982 -0.00644 0.00000 -0.00665 -0.00663 2.79319 R4 2.65510 -0.01306 0.00000 -0.00922 -0.00932 2.64578 R5 2.79948 -0.00633 0.00000 -0.00651 -0.00649 2.79299 R6 2.04495 -0.00649 0.00000 -0.00626 -0.00626 2.03869 R7 2.78620 -0.01431 0.00000 -0.01481 -0.01474 2.77146 R8 2.05080 -0.00690 0.00000 -0.00673 -0.00673 2.04407 R9 2.65655 -0.01346 0.00000 -0.00956 -0.00966 2.64689 R10 2.04496 -0.00652 0.00000 -0.00629 -0.00629 2.03868 R11 2.04217 -0.00543 0.00000 -0.00521 -0.00521 2.03696 R12 2.05170 -0.00671 0.00000 -0.00655 -0.00655 2.04516 A1 2.09076 -0.00158 0.00000 0.00751 0.00665 2.09741 A2 2.07265 -0.00005 0.00000 0.00982 0.00895 2.08160 A3 2.08671 0.00161 0.00000 0.00016 -0.00044 2.08627 A4 2.01123 0.00036 0.00000 -0.00667 -0.00665 2.00458 A5 2.16026 -0.00111 0.00000 0.00191 0.00190 2.16216 A6 2.10466 0.00066 0.00000 0.00453 0.00452 2.10917 A7 1.42016 -0.00936 0.00000 -0.03910 -0.03914 1.38102 A8 2.08321 0.00002 0.00000 -0.00732 -0.00787 2.07534 A9 2.08306 0.00004 0.00000 -0.00720 -0.00775 2.07531 A10 2.01050 0.00054 0.00000 -0.00645 -0.00643 2.00408 A11 2.10536 0.00054 0.00000 0.00433 0.00431 2.10968 A12 2.16039 -0.00117 0.00000 0.00186 0.00184 2.16223 A13 1.96914 -0.00510 0.00000 -0.01186 -0.01196 1.95718 A14 2.15409 0.00241 0.00000 0.00628 0.00632 2.16041 A15 2.15377 0.00243 0.00000 0.00632 0.00636 2.16013 A16 2.08659 0.00160 0.00000 0.00016 -0.00045 2.08614 A17 2.07283 -0.00008 0.00000 0.00972 0.00886 2.08170 A18 2.09055 -0.00153 0.00000 0.00760 0.00675 2.09730 D1 -2.12413 0.00514 0.00000 0.10916 0.10904 -2.01509 D2 -0.04876 -0.00004 0.00000 0.07798 0.07819 0.02944 D3 1.29417 0.00524 0.00000 0.03604 0.03596 1.33013 D4 -2.91364 0.00006 0.00000 0.00487 0.00511 -2.90853 D5 2.65973 -0.00452 0.00000 -0.10569 -0.10571 2.55401 D6 -0.36027 -0.00365 0.00000 -0.10345 -0.10348 -0.46375 D7 -0.75571 -0.00487 0.00000 -0.03368 -0.03364 -0.78935 D8 2.50748 -0.00400 0.00000 -0.03144 -0.03141 2.47608 D9 0.13025 0.00205 0.00000 -0.00547 -0.00547 0.12478 D10 -3.12709 -0.00022 0.00000 0.00179 0.00179 -3.12530 D11 -2.88438 0.00281 0.00000 -0.00373 -0.00374 -2.88811 D12 0.14147 0.00054 0.00000 0.00353 0.00352 0.14499 D13 0.75590 0.00486 0.00000 0.03375 0.03372 0.78962 D14 -2.66017 0.00453 0.00000 0.10560 0.10563 -2.55454 D15 -2.50827 0.00399 0.00000 0.03190 0.03187 -2.47640 D16 0.35884 0.00367 0.00000 0.10375 0.10378 0.46262 D17 -1.29413 -0.00525 0.00000 -0.03611 -0.03603 -1.33016 D18 2.12475 -0.00516 0.00000 -0.10902 -0.10891 2.01584 D19 2.91353 -0.00005 0.00000 -0.00483 -0.00506 2.90846 D20 0.04922 0.00004 0.00000 -0.07773 -0.07795 -0.02872 D21 -0.13022 -0.00209 0.00000 0.00540 0.00540 -0.12482 D22 3.12709 0.00019 0.00000 -0.00185 -0.00185 3.12524 D23 2.88546 -0.00285 0.00000 0.00325 0.00326 2.88872 D24 -0.14041 -0.00057 0.00000 -0.00400 -0.00400 -0.14441 Item Value Threshold Converged? Maximum Force 0.014511 0.000450 NO RMS Force 0.005305 0.000300 NO Maximum Displacement 0.169158 0.001800 NO RMS Displacement 0.046376 0.001200 NO Predicted change in Energy=-4.295963D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 1 17:16:55 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.332970 1.956912 -1.008702 2 6 0 0.153338 1.151972 -0.307932 3 6 0 -0.060162 -1.370764 0.032639 4 6 0 1.197942 0.754710 0.642090 5 6 0 -1.220970 0.635122 -0.137906 6 6 0 -1.303959 -0.736176 0.135110 7 6 0 1.086587 -0.460827 -0.170908 8 1 0 2.134038 1.296675 0.646770 9 1 0 -2.076547 1.262091 -0.334758 10 1 0 -2.232045 -1.259325 0.299020 11 1 0 1.922277 -0.789581 -0.774902 12 1 0 0.066530 -2.440808 -0.020520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.082254 0.000000 3 C 3.508899 2.554559 0.000000 4 C 2.217787 1.466819 2.543992 0.000000 5 C 2.218140 1.478095 2.323820 2.544372 0.000000 6 C 3.352695 2.425923 1.400084 2.956227 1.400672 7 C 2.667452 1.868382 1.477988 1.466593 2.554802 8 H 2.533840 2.203535 3.508120 1.081677 3.508482 9 H 2.596680 2.232764 3.336573 3.454555 1.078820 10 H 4.316667 3.445692 2.190994 3.992348 2.191371 11 H 3.181789 2.667739 2.218098 2.217513 3.509350 12 H 4.515244 3.605303 1.078828 3.454052 3.336582 6 7 8 9 10 6 C 0.000000 7 C 2.425732 0.000000 8 H 4.026674 2.203308 0.000000 9 H 2.193340 3.605650 4.323612 0.000000 10 H 1.077912 3.445540 5.071168 2.604495 0.000000 11 H 3.352547 1.082250 2.533468 4.515936 4.316521 12 H 2.192768 2.232365 4.323036 4.289870 2.604122 11 12 11 H 0.000000 12 H 2.596042 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): 6.6218809 4.8699927 3.1024562 Leave Link 202 at Wed Apr 1 17:16:56 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.4512005872 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 17:16:58 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 1.798D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Wed Apr 1 17:17:00 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 1 17:17:01 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -230.939397009667 Leave Link 401 at Wed Apr 1 17:17:03 2009, MaxMem= 157286400 cpu: 0.4 (Enter /apps/gaussian/g03_e01/g03/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 PRIMARY BASIS FUNCTION= 1 2 3 1 2 3 2 SYMMETRY TYPE = 1 1 2 3 1 2 4 3 SYMMETRY TYPE = 1 1 2 4 1 2 4 4 SYMMETRY TYPE = 1 1 2 3 1 3 4 5 SYMMETRY TYPE = 1 1 2 3 1 2 5 6 SYMMETRY TYPE = 1 1 2 4 1 3 4 7 SYMMETRY TYPE = 1 1 2 4 1 2 5 8 SYMMETRY TYPE = 1 1 2 3 2 3 4 9 SYMMETRY TYPE = 1 1 2 3 1 3 5 10 SYMMETRY TYPE = 1 1 2 3 1 2 6 11 SYMMETRY TYPE = 1 1 3 4 1 3 4 12 SYMMETRY TYPE = 1 1 2 4 2 3 4 13 SYMMETRY TYPE = 1 1 2 4 1 3 5 14 SYMMETRY TYPE = 1 1 2 5 1 2 5 15 SYMMETRY TYPE = 1 1 2 4 1 2 6 16 SYMMETRY TYPE = 1 1 2 3 2 3 5 17 SYMMETRY TYPE = 1 1 2 3 1 4 5 18 SYMMETRY TYPE = 1 1 2 3 1 3 6 19 SYMMETRY TYPE = 1 1 3 4 2 3 4 20 SYMMETRY TYPE = 1 1 3 4 1 3 5 21 SYMMETRY TYPE = 1 1 2 4 2 3 5 22 SYMMETRY TYPE = 1 1 2 5 1 3 5 23 SYMMETRY TYPE = 1 1 2 4 1 4 5 24 SYMMETRY TYPE = 1 1 2 4 1 3 6 25 SYMMETRY TYPE = 1 1 2 5 1 2 6 26 SYMMETRY TYPE = 1 1 2 3 2 4 5 27 SYMMETRY TYPE = 1 1 2 3 2 3 6 28 SYMMETRY TYPE = 1 1 2 3 1 4 6 29 SYMMETRY TYPE = 1 2 3 4 2 3 4 30 SYMMETRY TYPE = 1 1 3 4 2 3 5 31 SYMMETRY TYPE = 1 1 3 5 1 3 5 32 SYMMETRY TYPE = 1 1 3 4 1 4 5 33 SYMMETRY TYPE = 1 1 3 4 1 3 6 34 SYMMETRY TYPE = 1 1 2 5 2 3 5 35 SYMMETRY TYPE = 1 1 2 4 2 4 5 36 SYMMETRY TYPE = 1 1 2 4 2 3 6 37 SYMMETRY TYPE = 1 1 2 5 1 4 5 38 SYMMETRY TYPE = 1 1 2 5 1 3 6 39 SYMMETRY TYPE = 1 1 2 4 1 4 6 40 SYMMETRY TYPE = 1 1 2 6 1 2 6 41 SYMMETRY TYPE = 1 1 2 3 3 4 5 42 SYMMETRY TYPE = 1 1 2 3 2 4 6 43 SYMMETRY TYPE = 1 1 2 3 1 5 6 44 SYMMETRY TYPE = 1 2 3 4 2 3 5 45 SYMMETRY TYPE = 1 1 3 5 2 3 5 46 SYMMETRY TYPE = 1 1 3 4 2 4 5 47 SYMMETRY TYPE = 1 1 3 4 2 3 6 48 SYMMETRY TYPE = 1 1 3 5 1 4 5 49 SYMMETRY TYPE = 1 1 3 5 1 3 6 50 SYMMETRY TYPE = 1 1 3 4 1 4 6 51 SYMMETRY TYPE = 1 1 2 5 2 4 5 52 SYMMETRY TYPE = 1 1 2 5 2 3 6 53 SYMMETRY TYPE = 1 1 2 4 3 4 5 54 SYMMETRY TYPE = 1 1 2 4 2 4 6 55 SYMMETRY TYPE = 1 1 2 5 1 4 6 56 SYMMETRY TYPE = 1 1 2 6 1 3 6 57 SYMMETRY TYPE = 1 1 2 4 1 5 6 58 SYMMETRY TYPE = 1 1 2 3 3 4 6 59 SYMMETRY TYPE = 1 1 2 3 2 5 6 60 SYMMETRY TYPE = 1 2 3 5 2 3 5 61 SYMMETRY TYPE = 1 2 3 4 2 4 5 62 SYMMETRY TYPE = 1 2 3 4 2 3 6 63 SYMMETRY TYPE = 1 1 3 5 2 4 5 64 SYMMETRY TYPE = 1 1 3 5 2 3 6 65 SYMMETRY TYPE = 1 1 3 4 3 4 5 66 SYMMETRY TYPE = 1 1 3 4 2 4 6 67 SYMMETRY TYPE = 1 1 4 5 1 4 5 68 SYMMETRY TYPE = 1 1 3 5 1 4 6 69 SYMMETRY TYPE = 1 1 3 6 1 3 6 70 SYMMETRY TYPE = 1 1 3 4 1 5 6 71 SYMMETRY TYPE = 1 1 2 5 3 4 5 72 SYMMETRY TYPE = 1 1 2 5 2 4 6 73 SYMMETRY TYPE = 1 1 2 6 2 3 6 74 SYMMETRY TYPE = 1 1 2 4 3 4 6 75 SYMMETRY TYPE = 1 1 2 4 2 5 6 76 SYMMETRY TYPE = 1 1 2 6 1 4 6 77 SYMMETRY TYPE = 1 1 2 5 1 5 6 78 SYMMETRY TYPE = 1 1 2 3 3 5 6 79 SYMMETRY TYPE = 1 2 3 5 2 4 5 80 SYMMETRY TYPE = 1 2 3 5 2 3 6 81 SYMMETRY TYPE = 1 2 3 4 3 4 5 82 SYMMETRY TYPE = 1 2 3 4 2 4 6 83 SYMMETRY TYPE = 1 1 4 5 2 4 5 84 SYMMETRY TYPE = 1 1 3 5 3 4 5 85 SYMMETRY TYPE = 1 1 3 5 2 4 6 86 SYMMETRY TYPE = 1 1 3 6 2 3 6 87 SYMMETRY TYPE = 1 1 3 4 3 4 6 88 SYMMETRY TYPE = 1 1 3 4 2 5 6 89 SYMMETRY TYPE = 1 1 4 5 1 4 6 90 SYMMETRY TYPE = 1 1 3 6 1 4 6 91 SYMMETRY TYPE = 1 1 3 5 1 5 6 92 SYMMETRY TYPE = 1 1 2 5 3 4 6 93 SYMMETRY TYPE = 1 1 2 6 2 4 6 94 SYMMETRY TYPE = 1 1 2 5 2 5 6 95 SYMMETRY TYPE = 1 1 2 4 3 5 6 96 SYMMETRY TYPE = 1 1 2 6 1 5 6 97 SYMMETRY TYPE = 1 1 2 3 4 5 6 98 SYMMETRY TYPE = 1 2 4 5 2 4 5 99 SYMMETRY TYPE = 1 2 3 5 3 4 5 100 SYMMETRY TYPE = 1 2 3 5 2 4 6 101 SYMMETRY TYPE = 1 2 3 6 2 3 6 102 SYMMETRY TYPE = 1 2 3 4 3 4 6 103 SYMMETRY TYPE = 1 2 3 4 2 5 6 104 SYMMETRY TYPE = 1 1 4 5 3 4 5 105 SYMMETRY TYPE = 1 1 4 5 2 4 6 106 SYMMETRY TYPE = 1 1 3 5 3 4 6 107 SYMMETRY TYPE = 1 1 3 6 2 4 6 108 SYMMETRY TYPE = 1 1 3 5 2 5 6 109 SYMMETRY TYPE = 1 1 3 4 3 5 6 110 SYMMETRY TYPE = 1 1 4 6 1 4 6 111 SYMMETRY TYPE = 1 1 4 5 1 5 6 112 SYMMETRY TYPE = 1 1 3 6 1 5 6 113 SYMMETRY TYPE = 1 1 2 6 3 4 6 114 SYMMETRY TYPE = 1 1 2 5 3 5 6 115 SYMMETRY TYPE = 1 1 2 6 2 5 6 116 SYMMETRY TYPE = 1 1 2 4 4 5 6 117 SYMMETRY TYPE = 1 2 4 5 3 4 5 118 SYMMETRY TYPE = 1 2 4 5 2 4 6 119 SYMMETRY TYPE = 1 2 3 5 3 4 6 120 SYMMETRY TYPE = 1 2 3 6 2 4 6 121 SYMMETRY TYPE = 1 2 3 5 2 5 6 122 SYMMETRY TYPE = 1 2 3 4 3 5 6 123 SYMMETRY TYPE = 1 1 4 5 3 4 6 124 SYMMETRY TYPE = 1 1 4 6 2 4 6 125 SYMMETRY TYPE = 1 1 4 5 2 5 6 126 SYMMETRY TYPE = 1 1 3 6 3 4 6 127 SYMMETRY TYPE = 1 1 3 5 3 5 6 128 SYMMETRY TYPE = 1 1 3 6 2 5 6 129 SYMMETRY TYPE = 1 1 3 4 4 5 6 130 SYMMETRY TYPE = 1 1 4 6 1 5 6 131 SYMMETRY TYPE = 1 1 2 6 3 5 6 132 SYMMETRY TYPE = 1 1 2 5 4 5 6 133 SYMMETRY TYPE = 1 3 4 5 3 4 5 134 SYMMETRY TYPE = 1 2 4 5 3 4 6 135 SYMMETRY TYPE = 1 2 4 6 2 4 6 136 SYMMETRY TYPE = 1 2 4 5 2 5 6 137 SYMMETRY TYPE = 1 2 3 6 3 4 6 138 SYMMETRY TYPE = 1 2 3 5 3 5 6 139 SYMMETRY TYPE = 1 2 3 6 2 5 6 140 SYMMETRY TYPE = 1 2 3 4 4 5 6 141 SYMMETRY TYPE = 1 1 4 6 3 4 6 142 SYMMETRY TYPE = 1 1 4 5 3 5 6 143 SYMMETRY TYPE = 1 1 4 6 2 5 6 144 SYMMETRY TYPE = 1 1 3 6 3 5 6 145 SYMMETRY TYPE = 1 1 3 5 4 5 6 146 SYMMETRY TYPE = 1 1 5 6 1 5 6 147 SYMMETRY TYPE = 1 1 2 6 4 5 6 148 SYMMETRY TYPE = 1 3 4 5 3 4 6 149 SYMMETRY TYPE = 1 2 4 6 3 4 6 150 SYMMETRY TYPE = 1 2 4 5 3 5 6 151 SYMMETRY TYPE = 1 2 4 6 2 5 6 152 SYMMETRY TYPE = 1 2 3 6 3 5 6 153 SYMMETRY TYPE = 1 2 3 5 4 5 6 154 SYMMETRY TYPE = 1 1 4 6 3 5 6 155 SYMMETRY TYPE = 1 1 4 5 4 5 6 156 SYMMETRY TYPE = 1 1 5 6 2 5 6 157 SYMMETRY TYPE = 1 1 3 6 4 5 6 158 SYMMETRY TYPE = 1 3 4 6 3 4 6 159 SYMMETRY TYPE = 1 3 4 5 3 5 6 160 SYMMETRY TYPE = 1 2 4 6 3 5 6 161 SYMMETRY TYPE = 1 2 4 5 4 5 6 162 SYMMETRY TYPE = 1 2 5 6 2 5 6 163 SYMMETRY TYPE = 1 2 3 6 4 5 6 164 SYMMETRY TYPE = 1 1 5 6 3 5 6 165 SYMMETRY TYPE = 1 1 4 6 4 5 6 166 SYMMETRY TYPE = 1 3 4 6 3 5 6 167 SYMMETRY TYPE = 1 3 4 5 4 5 6 168 SYMMETRY TYPE = 1 2 5 6 3 5 6 169 SYMMETRY TYPE = 1 2 4 6 4 5 6 170 SYMMETRY TYPE = 1 1 5 6 4 5 6 171 SYMMETRY TYPE = 1 3 5 6 3 5 6 172 SYMMETRY TYPE = 1 3 4 6 4 5 6 173 SYMMETRY TYPE = 1 2 5 6 4 5 6 174 SYMMETRY TYPE = 1 3 5 6 4 5 6 175 SYMMETRY TYPE = 1 4 5 6 4 5 6 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94017 LenMCI= 51962. Leave Link 405 at Wed Apr 1 17:17:06 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 =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-06 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000725 CU -0.000706 UV -0.000635 TOTAL -230.547188 ITN= 1 MaxIt= 64 E= -230.5451222019 DE=-2.31D+02 Acc= 1.00D-06 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5475687680 DE=-2.45D-03 Acc= 1.00D-06 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5476751568 DE=-1.06D-04 Acc= 1.00D-06 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5476149892 DE= 6.02D-05 Acc= 1.00D-06 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5475379832 DE= 7.70D-05 Acc= 1.00D-06 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5474868317 DE= 5.12D-05 Acc= 1.00D-06 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5474556124 DE= 3.12D-05 Acc= 1.00D-06 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5474371534 DE= 1.85D-05 Acc= 1.00D-06 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5474267519 DE= 1.04D-05 Acc= 1.00D-06 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5474208614 DE= 5.89D-06 Acc= 1.00D-06 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5474176330 DE= 3.23D-06 Acc= 1.00D-06 Lan= 0 ITN= 12 MaxIt= 64 E= -230.5474158570 DE= 1.78D-06 Acc= 1.00D-06 Lan= 0 ITN= 13 MaxIt= 64 E= -230.5474149074 DE= 9.50D-07 Acc= 1.00D-06 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5713412985 ( 124) 0.8850784 ( 76)-0.2490699 ( 141) 0.1876033 ( 116)-0.1672108 ( 147) 0.1193175 ( 86)-0.0875036 ( 137)-0.0846951 ( 125)-0.0843864 ( 120) 0.0793296 ( 36) 0.0746770 ( 83)-0.0724489 ( 47)-0.0724124 ( 156)-0.0609474 ( 73) 0.0538830 ( 157) 0.0534467 ( 129)-0.0493333 ( 39)-0.0447349 ( 102)-0.0434557 ( 154) 0.0420182 ( 19)-0.0398374 ( 42) 0.0379996 ( 96) 0.0338707 ( 90)-0.0336724 ( 57)-0.0303073 ( 78) 0.0277522 ( 143) 0.0276638 ( 142)-0.0261945 ( 173) 0.0257857 ( 104)-0.0215551 ( 37) 0.0211659 ( 77) 0.0184197 ( 122)-0.0183625 ( 45) 0.0177647 ( 59)-0.0172833 ( 169) 0.0168541 ( 103) 0.0164347 ( 161) 0.0162351 ( 123)-0.0157964 ( 41)-0.0154589 ( 58)-0.0148859 ( 23) 0.0139724 ( 152) 0.0133476 ( 99) 0.0130644 ( 70)-0.0130143 ( 21) 0.0128498 ( 26) 0.0125222 ( 139)-0.0123561 ( 164)-0.0112426 ( 34)-0.0111488 ( 52)-0.0098523 ( ( 2) EIGENVALUE -230.5474144031 ( 135) 0.8493163 ( 40)-0.2635336 ( 93) 0.2542269 ( 149)-0.1464707 ( 107) 0.1310134 ( 158)-0.1196532 ( 74)-0.1066670 ( 140)-0.1002419 ( 75) 0.0960380 ( 113)-0.0940483 ( 175)-0.0791277 ( 163) 0.0658758 ( 165) 0.0617635 ( 98)-0.0588242 ( 136)-0.0547314 ( 56) 0.0458546 ( 131) 0.0448401 ( 24) 0.0396600 ( 160) 0.0386427 ( 130) 0.0370350 ( 43) 0.0365249 ( 69) 0.0349518 ( 115)-0.0339078 ( 29)-0.0332300 ( 170) 0.0329684 ( 87)-0.0325592 ( 126)-0.0304995 ( 35) 0.0299503 ( 62)-0.0274958 ( 134)-0.0267556 ( 146) 0.0264649 ( 162)-0.0254479 ( 15)-0.0253997 ( 155) 0.0245851 ( 150) 0.0244394 ( 94)-0.0239906 ( 109)-0.0237316 ( 3)-0.0232426 ( 14) 0.0230392 ( 27) 0.0224612 ( 95)-0.0210381 ( 114) 0.0207795 ( 101)-0.0196649 ( 133) 0.0190328 ( 53) 0.0187168 ( 51)-0.0179973 ( 117) 0.0174648 ( 151)-0.0173708 ( 128)-0.0165875 ( 97) 0.0163732 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.289204D+00 2 -0.406247D-02 0.184746D+01 3 0.569967D-03 -0.353006D+00 0.131047D+00 4 -0.443132D+00 -0.995988D-03 -0.718584D-03 0.171665D+01 5 -0.340751D-01 0.188330D-03 0.688131D-04 -0.704184D-01 0.792939D-01 6 0.708950D-01 0.229734D-04 -0.197334D-03 0.129378D-01 0.246470D-02 6 6 0.193634D+01 Density Matrix for State 1 1 2 3 4 5 1 0.105074D+01 2 0.406233D-02 0.972227D+00 3 -0.569955D-03 0.353018D+00 0.115226D+00 4 0.443140D+00 0.996041D-03 0.718580D-03 0.184344D+01 5 0.340755D-01 -0.188336D-03 -0.688231D-04 0.704172D-01 0.961310D-01 6 -0.708929D-01 -0.229665D-04 0.197267D-03 -0.129341D-01 -0.246287D-02 6 6 0.192223D+01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.669974D+00 2 -0.698352D-07 0.140984D+01 3 0.646124D-08 0.563937D-05 0.123137D+00 4 0.395887D-05 0.261129D-07 -0.179889D-08 0.178005D+01 5 0.202484D-06 -0.281796D-08 -0.502009D-08 -0.585425D-06 0.877124D-01 6 0.105525D-05 0.346058D-08 -0.332207D-07 0.183630D-05 0.915841D-06 6 6 0.192929D+01 MCSCF converged. Leave Link 510 at Wed Apr 1 17:19:57 2009, MaxMem= 157286400 cpu: 169.6 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Wed Apr 1 17:19:58 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 17:20:00 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 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= -0.0239269 Derivative Coupling -0.0018413606 -0.0003632175 -0.0045718998 0.0618963372 0.0032144845 0.0089716549 0.0561770142 -0.0010237136 -0.0080947479 -0.0246504840 0.0426903139 -0.0034181030 -0.0279648782 -0.0479737587 0.0122963207 -0.0273613623 0.0472208980 -0.0040319613 -0.0331929561 -0.0525582384 -0.0049928146 -0.0017822695 0.0030737035 -0.0002579907 0.0006846883 0.0030476583 0.0081595874 -0.0004425795 0.0007665660 -0.0000659996 0.0008558807 0.0020375793 0.0043720222 -0.0023780304 -0.0001322753 -0.0083660684 Unscaled Gradient Difference 0.0060426065 -0.0190955366 -0.0146794135 0.0840242140 -0.0733675219 -0.0498784915 -0.0288487370 -0.0151706967 0.0130437398 0.0112720504 0.0153133460 0.1083658493 -0.0281105394 -0.0150282836 0.0128902384 -0.0093408037 -0.0067434206 -0.0093634231 -0.0170973427 0.1028438510 -0.0647525243 -0.0014915716 -0.0008622605 0.0003484533 -0.0028988489 0.0010099831 0.0109485799 0.0001651592 0.0000243270 -0.0007649925 -0.0123640078 0.0126898110 -0.0174515735 -0.0013521789 -0.0016135981 0.0112935577 Gradient of iOther State -0.0008324756 0.0054713274 -0.0008553629 -0.0053393453 0.0093582733 -0.0016574266 0.0020380256 0.0008413281 0.0009020972 -0.0025868860 -0.0010816924 0.0038195996 0.0013860021 0.0015034094 0.0008026461 -0.0025884347 -0.0011998930 0.0053213984 0.0052782584 -0.0097362169 -0.0000596298 0.0035931902 0.0019020761 -0.0021250376 -0.0028424807 0.0019441596 -0.0030775030 -0.0029730772 -0.0017379776 -0.0003596899 0.0043869545 -0.0034868255 -0.0000286616 0.0004802686 -0.0037779686 -0.0026824299 Gradient of iVec State. 0.0052101309 -0.0136242091 -0.0155347764 0.0786848686 -0.0640092486 -0.0515359181 -0.0268107114 -0.0143293686 0.0139458370 0.0086851644 0.0142316536 0.1121854489 -0.0267245372 -0.0135248741 0.0136928845 -0.0119292384 -0.0079433137 -0.0040420247 -0.0118190843 0.0931076341 -0.0648121541 0.0021016186 0.0010398156 -0.0017765842 -0.0057413296 0.0029541427 0.0078710770 -0.0028079181 -0.0017136506 -0.0011246824 -0.0079770533 0.0092029855 -0.0174802351 -0.0008719102 -0.0053915667 0.0086111278 The angle between DerCp and UGrDif has cos=-0.002 and it is: 1.573 rad or : 90.11 degrees. The length**2 of DerCp is:0.0199 and GrDif is:0.0462 But the length of DerCp is:0.1411 and GrDif is:0.2150 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.1411) and UGrDif(L=0.2150) is 90.11 degs Angle of Force (L=0.2059) and UGrDif(L=0.2150) is 5.21 degs Angle of Force (L=0.2059) and DerCp (L=0.1411) is 90.07 degs Angle of UGrDif(L=0.2150) and DerCp (L=0.1411) is 90.11 degs Angle of UGrDif(L=0.2150) and Force (L=0.0187) is 90.00 degs Angle of Dercpl(L=0.1411) and Force (L=0.0187) is 90.00 degs Projected Gradient of iVec State. -0.0005492058 0.0045829566 -0.0015335606 -0.0014966959 0.0059399642 -0.0039888132 0.0006334825 0.0001363595 0.0015181054 -0.0020351177 -0.0004159407 0.0088670727 0.0001084199 0.0008567403 0.0013890684 -0.0029930744 -0.0015657237 0.0048900306 0.0045190212 -0.0048916748 -0.0030679353 0.0035257289 0.0018585609 -0.0021085354 -0.0029781564 0.0019878135 -0.0025768993 -0.0029649031 -0.0017376890 -0.0003952226 0.0038105501 -0.0028984414 -0.0008457282 0.0004199508 -0.0038529253 -0.0021475824 Projected Ivec Gradient: RMS= 0.00312 MAX= 0.00887 SCoeff= 0.2225571800319899 Scaled Projected Gradient of iVec State. 0.0007956196 0.0003331079 -0.0048005695 0.0172034962 -0.0103885046 -0.0150896297 -0.0057870111 -0.0032399880 0.0044210834 0.0004735581 0.0029921544 0.0329846705 -0.0061477825 -0.0024879121 0.0042578835 -0.0050719374 -0.0030665204 0.0028061336 0.0007138848 0.0179969626 -0.0174790745 0.0031937690 0.0016666586 -0.0020309847 -0.0036233161 0.0022125925 -0.0001402142 -0.0029281457 -0.0017322749 -0.0005654772 0.0010588514 -0.0000742329 -0.0047297012 0.0001190137 -0.0042120431 0.0003658799 Leave Link 1003 at Wed Apr 1 17:20:54 2009, MaxMem= 157286400 cpu: 53.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000795620 -0.000333108 0.004800569 2 6 -0.017203496 0.010388505 0.015089630 3 6 0.005787011 0.003239988 -0.004421083 4 6 -0.000473558 -0.002992154 -0.032984671 5 6 0.006147782 0.002487912 -0.004257884 6 6 0.005071937 0.003066520 -0.002806134 7 6 -0.000713885 -0.017996963 0.017479075 8 1 -0.003193769 -0.001666659 0.002030985 9 1 0.003623316 -0.002212592 0.000140214 10 1 0.002928146 0.001732275 0.000565477 11 1 -0.001058851 0.000074233 0.004729701 12 1 -0.000119014 0.004212043 -0.000365880 ------------------------------------------------------------------- Cartesian Forces: Max 0.032984671 RMS 0.008562724 Leave Link 716 at Wed Apr 1 17:20:56 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018022096 RMS 0.005818944 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 --- 0.01106 0.01191 0.01524 0.01559 0.01770 Eigenvalues --- 0.01774 0.02033 0.04458 0.05974 0.13673 Eigenvalues --- 0.15200 0.15626 0.15775 0.15913 0.15948 Eigenvalues --- 0.16324 0.20658 0.29448 0.30109 0.30736 Eigenvalues --- 0.32693 0.34901 0.35312 0.35349 0.35615 Eigenvalues --- 0.35736 0.35886 0.38434 0.43678 0.57377 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= 64.24 degrees. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.928 Iteration 1 RMS(Cart)= 0.02440391 RMS(Int)= 0.00120251 Iteration 2 RMS(Cart)= 0.00129644 RMS(Int)= 0.00077387 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00077387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04516 -0.00349 0.00000 -0.01523 -0.01523 2.02993 R2 2.77189 -0.00506 0.00000 -0.02723 -0.02720 2.74469 R3 2.79319 -0.01489 0.00000 -0.03282 -0.03282 2.76038 R4 2.64578 0.00011 0.00000 -0.01698 -0.01703 2.62875 R5 2.79299 -0.01481 0.00000 -0.03246 -0.03245 2.76055 R6 2.03869 -0.00417 0.00000 -0.01577 -0.01577 2.02292 R7 2.77146 -0.00495 0.00000 -0.02670 -0.02666 2.74480 R8 2.04407 -0.00359 0.00000 -0.01564 -0.01564 2.02844 R9 2.64689 -0.00021 0.00000 -0.01790 -0.01795 2.62894 R10 2.03868 -0.00418 0.00000 -0.01583 -0.01583 2.02285 R11 2.03696 -0.00328 0.00000 -0.01279 -0.01279 2.02417 R12 2.04516 -0.00348 0.00000 -0.01520 -0.01520 2.02995 A1 2.09741 -0.00019 0.00000 -0.00400 -0.00619 2.09122 A2 2.08160 0.00080 0.00000 0.00468 0.00250 2.08410 A3 2.08627 0.00041 0.00000 0.02093 0.01872 2.10499 A4 2.00458 -0.00199 0.00000 0.00780 0.00753 2.01211 A5 2.16216 0.00218 0.00000 -0.00244 -0.00242 2.15974 A6 2.10917 0.00002 0.00000 -0.00258 -0.00259 2.10658 A7 1.38102 0.01802 0.00000 0.05927 0.05830 1.43933 A8 2.07534 0.00010 0.00000 0.00493 0.00438 2.07973 A9 2.07531 0.00011 0.00000 0.00522 0.00468 2.07999 A10 2.00408 -0.00186 0.00000 0.00840 0.00813 2.01221 A11 2.10968 -0.00006 0.00000 -0.00312 -0.00312 2.10656 A12 2.16223 0.00214 0.00000 -0.00261 -0.00258 2.15965 A13 1.95718 0.00946 0.00000 0.01746 0.01684 1.97402 A14 2.16041 -0.00441 0.00000 -0.00618 -0.00650 2.15392 A15 2.16013 -0.00439 0.00000 -0.00604 -0.00636 2.15377 A16 2.08614 0.00040 0.00000 0.02091 0.01870 2.10484 A17 2.08170 0.00078 0.00000 0.00453 0.00233 2.08403 A18 2.09730 -0.00015 0.00000 -0.00368 -0.00588 2.09142 D1 -2.01509 -0.00540 0.00000 0.05434 0.05418 -1.96091 D2 0.02944 0.00414 0.00000 0.09159 0.09173 0.12117 D3 1.33013 -0.01124 0.00000 -0.06760 -0.06765 1.26248 D4 -2.90853 -0.00170 0.00000 -0.03035 -0.03009 -2.93862 D5 2.55401 0.00340 0.00000 -0.08155 -0.08161 2.47241 D6 -0.46375 0.00137 0.00000 -0.10425 -0.10437 -0.56812 D7 -0.78935 0.00907 0.00000 0.03825 0.03869 -0.75066 D8 2.47608 0.00704 0.00000 0.01554 0.01593 2.49201 D9 0.12478 -0.00482 0.00000 -0.02018 -0.02034 0.10444 D10 -3.12530 0.00151 0.00000 0.03153 0.03157 -3.09374 D11 -2.88811 -0.00672 0.00000 -0.04455 -0.04478 -2.93289 D12 0.14499 -0.00040 0.00000 0.00716 0.00713 0.15212 D13 0.78962 -0.00908 0.00000 -0.03795 -0.03839 0.75123 D14 -2.55454 -0.00338 0.00000 0.08226 0.08231 -2.47224 D15 -2.47640 -0.00705 0.00000 -0.01441 -0.01478 -2.49118 D16 0.46262 -0.00136 0.00000 0.10580 0.10592 0.56854 D17 -1.33016 0.01124 0.00000 0.06733 0.06739 -1.26277 D18 2.01584 0.00539 0.00000 -0.05496 -0.05480 1.96104 D19 2.90846 0.00171 0.00000 0.03040 0.03014 2.93860 D20 -0.02872 -0.00414 0.00000 -0.09190 -0.09205 -0.12078 D21 -0.12482 0.00479 0.00000 0.01996 0.02012 -0.10470 D22 3.12524 -0.00153 0.00000 -0.03174 -0.03177 3.09347 D23 2.88872 0.00670 0.00000 0.04343 0.04365 2.93237 D24 -0.14441 0.00038 0.00000 -0.00827 -0.00824 -0.15265 Item Value Threshold Converged? Maximum Force 0.018022 0.000450 NO RMS Force 0.005819 0.000300 NO Maximum Displacement 0.062894 0.001800 NO RMS Displacement 0.024482 0.001200 NO Predicted change in Energy=-3.024252D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 1 17:20:57 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.327768 1.936964 -1.008248 2 6 0 0.136669 1.171572 -0.279175 3 6 0 -0.055805 -1.367182 0.032135 4 6 0 1.195724 0.751735 0.621759 5 6 0 -1.215297 0.636754 -0.138142 6 6 0 -1.291158 -0.731466 0.101828 7 6 0 1.093035 -0.481270 -0.139077 8 1 0 2.124636 1.289613 0.623628 9 1 0 -2.069581 1.258524 -0.309763 10 1 0 -2.213103 -1.250688 0.268485 11 1 0 1.902068 -0.784104 -0.777572 12 1 0 0.065043 -2.430454 0.004143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.074193 0.000000 3 C 3.485241 2.565002 0.000000 4 C 2.194320 1.452427 2.530571 0.000000 5 C 2.197425 1.460730 2.321460 2.530552 0.000000 6 C 3.312658 2.409441 1.391074 2.941904 1.391175 7 C 2.681221 1.914720 1.460818 1.452486 2.564834 8 H 2.512134 2.186550 3.487513 1.073403 3.487358 9 H 2.587556 2.208174 3.326638 3.433189 1.070445 10 H 4.271673 3.418874 2.173330 3.969206 2.173338 11 H 3.152117 2.681362 2.197470 2.194504 3.485064 12 H 4.490913 3.613861 1.070483 3.433105 3.326752 6 7 8 9 10 6 C 0.000000 7 C 2.409359 0.000000 8 H 4.003084 2.186766 0.000000 9 H 2.176099 3.613607 4.296934 0.000000 10 H 1.071143 3.418868 5.039368 2.578975 0.000000 11 H 3.312522 1.074206 2.512609 4.490564 4.271600 12 H 2.176094 2.208302 4.297043 4.273607 2.579084 11 12 11 H 0.000000 12 H 2.587702 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): 6.6269281 4.9657297 3.1081871 Leave Link 202 at Wed Apr 1 17:20:59 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 204.4887308499 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 17:21:00 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.684D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Wed Apr 1 17:21:02 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 1 17:21:03 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -230.959613455400 Leave Link 401 at Wed Apr 1 17:21:05 2009, MaxMem= 157286400 cpu: 0.4 (Enter /apps/gaussian/g03_e01/g03/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 PRIMARY BASIS FUNCTION= 1 2 3 1 2 3 2 SYMMETRY TYPE = 1 1 2 3 1 2 4 3 SYMMETRY TYPE = 1 1 2 4 1 2 4 4 SYMMETRY TYPE = 1 1 2 3 1 3 4 5 SYMMETRY TYPE = 1 1 2 3 1 2 5 6 SYMMETRY TYPE = 1 1 2 4 1 3 4 7 SYMMETRY TYPE = 1 1 2 4 1 2 5 8 SYMMETRY TYPE = 1 1 2 3 2 3 4 9 SYMMETRY TYPE = 1 1 2 3 1 3 5 10 SYMMETRY TYPE = 1 1 2 3 1 2 6 11 SYMMETRY TYPE = 1 1 3 4 1 3 4 12 SYMMETRY TYPE = 1 1 2 4 2 3 4 13 SYMMETRY TYPE = 1 1 2 4 1 3 5 14 SYMMETRY TYPE = 1 1 2 5 1 2 5 15 SYMMETRY TYPE = 1 1 2 4 1 2 6 16 SYMMETRY TYPE = 1 1 2 3 2 3 5 17 SYMMETRY TYPE = 1 1 2 3 1 4 5 18 SYMMETRY TYPE = 1 1 2 3 1 3 6 19 SYMMETRY TYPE = 1 1 3 4 2 3 4 20 SYMMETRY TYPE = 1 1 3 4 1 3 5 21 SYMMETRY TYPE = 1 1 2 4 2 3 5 22 SYMMETRY TYPE = 1 1 2 5 1 3 5 23 SYMMETRY TYPE = 1 1 2 4 1 4 5 24 SYMMETRY TYPE = 1 1 2 4 1 3 6 25 SYMMETRY TYPE = 1 1 2 5 1 2 6 26 SYMMETRY TYPE = 1 1 2 3 2 4 5 27 SYMMETRY TYPE = 1 1 2 3 2 3 6 28 SYMMETRY TYPE = 1 1 2 3 1 4 6 29 SYMMETRY TYPE = 1 2 3 4 2 3 4 30 SYMMETRY TYPE = 1 1 3 4 2 3 5 31 SYMMETRY TYPE = 1 1 3 5 1 3 5 32 SYMMETRY TYPE = 1 1 3 4 1 4 5 33 SYMMETRY TYPE = 1 1 3 4 1 3 6 34 SYMMETRY TYPE = 1 1 2 5 2 3 5 35 SYMMETRY TYPE = 1 1 2 4 2 4 5 36 SYMMETRY TYPE = 1 1 2 4 2 3 6 37 SYMMETRY TYPE = 1 1 2 5 1 4 5 38 SYMMETRY TYPE = 1 1 2 5 1 3 6 39 SYMMETRY TYPE = 1 1 2 4 1 4 6 40 SYMMETRY TYPE = 1 1 2 6 1 2 6 41 SYMMETRY TYPE = 1 1 2 3 3 4 5 42 SYMMETRY TYPE = 1 1 2 3 2 4 6 43 SYMMETRY TYPE = 1 1 2 3 1 5 6 44 SYMMETRY TYPE = 1 2 3 4 2 3 5 45 SYMMETRY TYPE = 1 1 3 5 2 3 5 46 SYMMETRY TYPE = 1 1 3 4 2 4 5 47 SYMMETRY TYPE = 1 1 3 4 2 3 6 48 SYMMETRY TYPE = 1 1 3 5 1 4 5 49 SYMMETRY TYPE = 1 1 3 5 1 3 6 50 SYMMETRY TYPE = 1 1 3 4 1 4 6 51 SYMMETRY TYPE = 1 1 2 5 2 4 5 52 SYMMETRY TYPE = 1 1 2 5 2 3 6 53 SYMMETRY TYPE = 1 1 2 4 3 4 5 54 SYMMETRY TYPE = 1 1 2 4 2 4 6 55 SYMMETRY TYPE = 1 1 2 5 1 4 6 56 SYMMETRY TYPE = 1 1 2 6 1 3 6 57 SYMMETRY TYPE = 1 1 2 4 1 5 6 58 SYMMETRY TYPE = 1 1 2 3 3 4 6 59 SYMMETRY TYPE = 1 1 2 3 2 5 6 60 SYMMETRY TYPE = 1 2 3 5 2 3 5 61 SYMMETRY TYPE = 1 2 3 4 2 4 5 62 SYMMETRY TYPE = 1 2 3 4 2 3 6 63 SYMMETRY TYPE = 1 1 3 5 2 4 5 64 SYMMETRY TYPE = 1 1 3 5 2 3 6 65 SYMMETRY TYPE = 1 1 3 4 3 4 5 66 SYMMETRY TYPE = 1 1 3 4 2 4 6 67 SYMMETRY TYPE = 1 1 4 5 1 4 5 68 SYMMETRY TYPE = 1 1 3 5 1 4 6 69 SYMMETRY TYPE = 1 1 3 6 1 3 6 70 SYMMETRY TYPE = 1 1 3 4 1 5 6 71 SYMMETRY TYPE = 1 1 2 5 3 4 5 72 SYMMETRY TYPE = 1 1 2 5 2 4 6 73 SYMMETRY TYPE = 1 1 2 6 2 3 6 74 SYMMETRY TYPE = 1 1 2 4 3 4 6 75 SYMMETRY TYPE = 1 1 2 4 2 5 6 76 SYMMETRY TYPE = 1 1 2 6 1 4 6 77 SYMMETRY TYPE = 1 1 2 5 1 5 6 78 SYMMETRY TYPE = 1 1 2 3 3 5 6 79 SYMMETRY TYPE = 1 2 3 5 2 4 5 80 SYMMETRY TYPE = 1 2 3 5 2 3 6 81 SYMMETRY TYPE = 1 2 3 4 3 4 5 82 SYMMETRY TYPE = 1 2 3 4 2 4 6 83 SYMMETRY TYPE = 1 1 4 5 2 4 5 84 SYMMETRY TYPE = 1 1 3 5 3 4 5 85 SYMMETRY TYPE = 1 1 3 5 2 4 6 86 SYMMETRY TYPE = 1 1 3 6 2 3 6 87 SYMMETRY TYPE = 1 1 3 4 3 4 6 88 SYMMETRY TYPE = 1 1 3 4 2 5 6 89 SYMMETRY TYPE = 1 1 4 5 1 4 6 90 SYMMETRY TYPE = 1 1 3 6 1 4 6 91 SYMMETRY TYPE = 1 1 3 5 1 5 6 92 SYMMETRY TYPE = 1 1 2 5 3 4 6 93 SYMMETRY TYPE = 1 1 2 6 2 4 6 94 SYMMETRY TYPE = 1 1 2 5 2 5 6 95 SYMMETRY TYPE = 1 1 2 4 3 5 6 96 SYMMETRY TYPE = 1 1 2 6 1 5 6 97 SYMMETRY TYPE = 1 1 2 3 4 5 6 98 SYMMETRY TYPE = 1 2 4 5 2 4 5 99 SYMMETRY TYPE = 1 2 3 5 3 4 5 100 SYMMETRY TYPE = 1 2 3 5 2 4 6 101 SYMMETRY TYPE = 1 2 3 6 2 3 6 102 SYMMETRY TYPE = 1 2 3 4 3 4 6 103 SYMMETRY TYPE = 1 2 3 4 2 5 6 104 SYMMETRY TYPE = 1 1 4 5 3 4 5 105 SYMMETRY TYPE = 1 1 4 5 2 4 6 106 SYMMETRY TYPE = 1 1 3 5 3 4 6 107 SYMMETRY TYPE = 1 1 3 6 2 4 6 108 SYMMETRY TYPE = 1 1 3 5 2 5 6 109 SYMMETRY TYPE = 1 1 3 4 3 5 6 110 SYMMETRY TYPE = 1 1 4 6 1 4 6 111 SYMMETRY TYPE = 1 1 4 5 1 5 6 112 SYMMETRY TYPE = 1 1 3 6 1 5 6 113 SYMMETRY TYPE = 1 1 2 6 3 4 6 114 SYMMETRY TYPE = 1 1 2 5 3 5 6 115 SYMMETRY TYPE = 1 1 2 6 2 5 6 116 SYMMETRY TYPE = 1 1 2 4 4 5 6 117 SYMMETRY TYPE = 1 2 4 5 3 4 5 118 SYMMETRY TYPE = 1 2 4 5 2 4 6 119 SYMMETRY TYPE = 1 2 3 5 3 4 6 120 SYMMETRY TYPE = 1 2 3 6 2 4 6 121 SYMMETRY TYPE = 1 2 3 5 2 5 6 122 SYMMETRY TYPE = 1 2 3 4 3 5 6 123 SYMMETRY TYPE = 1 1 4 5 3 4 6 124 SYMMETRY TYPE = 1 1 4 6 2 4 6 125 SYMMETRY TYPE = 1 1 4 5 2 5 6 126 SYMMETRY TYPE = 1 1 3 6 3 4 6 127 SYMMETRY TYPE = 1 1 3 5 3 5 6 128 SYMMETRY TYPE = 1 1 3 6 2 5 6 129 SYMMETRY TYPE = 1 1 3 4 4 5 6 130 SYMMETRY TYPE = 1 1 4 6 1 5 6 131 SYMMETRY TYPE = 1 1 2 6 3 5 6 132 SYMMETRY TYPE = 1 1 2 5 4 5 6 133 SYMMETRY TYPE = 1 3 4 5 3 4 5 134 SYMMETRY TYPE = 1 2 4 5 3 4 6 135 SYMMETRY TYPE = 1 2 4 6 2 4 6 136 SYMMETRY TYPE = 1 2 4 5 2 5 6 137 SYMMETRY TYPE = 1 2 3 6 3 4 6 138 SYMMETRY TYPE = 1 2 3 5 3 5 6 139 SYMMETRY TYPE = 1 2 3 6 2 5 6 140 SYMMETRY TYPE = 1 2 3 4 4 5 6 141 SYMMETRY TYPE = 1 1 4 6 3 4 6 142 SYMMETRY TYPE = 1 1 4 5 3 5 6 143 SYMMETRY TYPE = 1 1 4 6 2 5 6 144 SYMMETRY TYPE = 1 1 3 6 3 5 6 145 SYMMETRY TYPE = 1 1 3 5 4 5 6 146 SYMMETRY TYPE = 1 1 5 6 1 5 6 147 SYMMETRY TYPE = 1 1 2 6 4 5 6 148 SYMMETRY TYPE = 1 3 4 5 3 4 6 149 SYMMETRY TYPE = 1 2 4 6 3 4 6 150 SYMMETRY TYPE = 1 2 4 5 3 5 6 151 SYMMETRY TYPE = 1 2 4 6 2 5 6 152 SYMMETRY TYPE = 1 2 3 6 3 5 6 153 SYMMETRY TYPE = 1 2 3 5 4 5 6 154 SYMMETRY TYPE = 1 1 4 6 3 5 6 155 SYMMETRY TYPE = 1 1 4 5 4 5 6 156 SYMMETRY TYPE = 1 1 5 6 2 5 6 157 SYMMETRY TYPE = 1 1 3 6 4 5 6 158 SYMMETRY TYPE = 1 3 4 6 3 4 6 159 SYMMETRY TYPE = 1 3 4 5 3 5 6 160 SYMMETRY TYPE = 1 2 4 6 3 5 6 161 SYMMETRY TYPE = 1 2 4 5 4 5 6 162 SYMMETRY TYPE = 1 2 5 6 2 5 6 163 SYMMETRY TYPE = 1 2 3 6 4 5 6 164 SYMMETRY TYPE = 1 1 5 6 3 5 6 165 SYMMETRY TYPE = 1 1 4 6 4 5 6 166 SYMMETRY TYPE = 1 3 4 6 3 5 6 167 SYMMETRY TYPE = 1 3 4 5 4 5 6 168 SYMMETRY TYPE = 1 2 5 6 3 5 6 169 SYMMETRY TYPE = 1 2 4 6 4 5 6 170 SYMMETRY TYPE = 1 1 5 6 4 5 6 171 SYMMETRY TYPE = 1 3 5 6 3 5 6 172 SYMMETRY TYPE = 1 3 4 6 4 5 6 173 SYMMETRY TYPE = 1 2 5 6 4 5 6 174 SYMMETRY TYPE = 1 3 5 6 4 5 6 175 SYMMETRY TYPE = 1 4 5 6 4 5 6 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94017 LenMCI= 51962. Leave Link 405 at Wed Apr 1 17:21:08 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 =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-06 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000412 CU -0.000700 UV -0.001006 TOTAL -230.564071 ITN= 1 MaxIt= 64 E= -230.5619525516 DE=-2.31D+02 Acc= 1.00D-06 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5641700439 DE=-2.22D-03 Acc= 1.00D-06 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5644128190 DE=-2.43D-04 Acc= 1.00D-06 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5644416828 DE=-2.89D-05 Acc= 1.00D-06 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5644488449 DE=-7.16D-06 Acc= 1.00D-06 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5644470526 DE= 1.79D-06 Acc= 1.00D-06 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5644461873 DE= 8.65D-07 Acc= 1.00D-06 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5705483318 ( 124) 0.8806367 ( 76)-0.2459152 ( 141) 0.1964005 ( 116)-0.1682414 ( 147) 0.1084616 ( 120) 0.0971135 ( 86)-0.0968732 ( 137)-0.0950445 ( 125)-0.0794099 ( 36) 0.0768519 ( 83)-0.0757947 ( 47)-0.0701121 ( 73) 0.0699852 ( 129)-0.0542494 ( 156)-0.0529922 ( 157) 0.0521076 ( 39)-0.0456430 ( 154) 0.0444345 ( 102)-0.0429935 ( 42) 0.0398739 ( 19)-0.0359090 ( 90)-0.0319122 ( 96) 0.0302889 ( 78) 0.0292182 ( 57)-0.0292083 ( 143) 0.0257475 ( 142)-0.0257138 ( 173) 0.0246560 ( 104)-0.0242191 ( 37) 0.0217267 ( 122)-0.0210241 ( 103) 0.0203138 ( 59)-0.0196422 ( 45) 0.0179253 ( 77) 0.0171994 ( 161) 0.0165777 ( 23) 0.0155014 ( 123)-0.0147106 ( 41)-0.0146195 ( 21) 0.0144727 ( 70)-0.0141884 ( 99) 0.0140410 ( 152) 0.0139928 ( 139)-0.0139641 ( 58)-0.0138082 ( 172)-0.0135353 ( 169) 0.0132736 ( 26) 0.0127339 ( 34)-0.0120752 ( 52)-0.0103487 ( ( 2) EIGENVALUE -230.5644446037 ( 135) 0.8570251 ( 40)-0.2537219 ( 93) 0.2343387 ( 149)-0.1502776 ( 107) 0.1440040 ( 158)-0.1346985 ( 140)-0.1091949 ( 113)-0.1033515 ( 75) 0.0926284 ( 74)-0.0921027 ( 175)-0.0701747 ( 98)-0.0639743 ( 163) 0.0601742 ( 136)-0.0520304 ( 56) 0.0498267 ( 131) 0.0414749 ( 69) 0.0405095 ( 165) 0.0401250 ( 160) 0.0396632 ( 43) 0.0381991 ( 126)-0.0332914 ( 35) 0.0330059 ( 24) 0.0324307 ( 87)-0.0302051 ( 29)-0.0301733 ( 130) 0.0291971 ( 95)-0.0276033 ( 170) 0.0255584 ( 62)-0.0254213 ( 109)-0.0245107 ( 101)-0.0236390 ( 14) 0.0230450 ( 115)-0.0229207 ( 150) 0.0221491 ( 94)-0.0219934 ( 146) 0.0218646 ( 134)-0.0217340 ( 162)-0.0215011 ( 3)-0.0209562 ( 155) 0.0208406 ( 133) 0.0202801 ( 27) 0.0202116 ( 117) 0.0189237 ( 15)-0.0182208 ( 114) 0.0181466 ( 51)-0.0180526 ( 128)-0.0168004 ( 151)-0.0165749 ( 71) 0.0162423 ( 63)-0.0157791 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.265368D+00 2 -0.946967D-02 0.184461D+01 3 0.134396D-02 -0.357007D+00 0.143144D+00 4 -0.426458D+00 -0.213689D-02 -0.256059D-02 0.173579D+01 5 -0.330624D-01 0.979683D-03 -0.419444D-05 -0.687813D-01 0.718690D-01 6 0.668809D-01 0.200040D-04 -0.373697D-03 0.433854D-02 0.100349D-02 6 6 0.193922D+01 Density Matrix for State 1 1 2 3 4 5 1 0.104359D+01 2 0.947252D-02 0.974295D+00 3 -0.134331D-02 0.356971D+00 0.131484D+00 4 0.426406D+00 0.213694D-02 0.255914D-02 0.183758D+01 5 0.330516D-01 -0.979895D-03 0.382715D-05 0.687957D-01 0.924348D-01 6 -0.667515D-01 -0.203839D-04 0.374465D-03 -0.429232D-02 -0.100167D-02 6 6 0.192062D+01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.654481D+00 2 0.142612D-05 0.140945D+01 3 0.325528D-06 -0.180473D-04 0.137314D+00 4 -0.262898D-04 0.236821D-07 -0.721473D-06 0.178668D+01 5 -0.539320D-05 -0.105583D-06 -0.183646D-06 0.720395D-05 0.821519D-01 6 0.646669D-04 -0.189981D-06 0.384136D-06 0.231111D-04 0.913411D-06 6 6 0.192992D+01 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Leave Link 510 at Wed Apr 1 17:23:49 2009, MaxMem= 157286400 cpu: 159.2 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Wed Apr 1 17:23:50 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 17:23:52 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 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= -0.0061037 Derivative Coupling -0.0021588024 0.0002661792 -0.0040546048 0.0660297383 0.0024193993 0.0066607245 0.0564461857 -0.0000067760 -0.0070533620 -0.0268466200 0.0466010016 -0.0034503075 -0.0290611045 -0.0479170728 0.0112178290 -0.0265051342 0.0456957066 -0.0039429215 -0.0347796352 -0.0557783937 -0.0026188409 -0.0016226789 0.0027862094 -0.0002347690 0.0006937859 0.0027584382 0.0084318832 -0.0005086146 0.0008815080 -0.0000768440 0.0004350701 0.0026222823 0.0036552690 -0.0021221902 -0.0003284820 -0.0085340561 Unscaled Gradient Difference 0.0061335132 -0.0213561834 -0.0162900042 0.0759053928 -0.0652077276 -0.0491375061 -0.0282667071 -0.0163730119 0.0123591610 0.0169724449 0.0182291119 0.1122477676 -0.0281898317 -0.0131110033 0.0118147204 -0.0097240211 -0.0078450636 -0.0132229403 -0.0134071416 0.0931972531 -0.0623337506 -0.0016203811 -0.0009404887 0.0007748629 -0.0026010957 0.0008728528 0.0112787019 0.0002730058 0.0001504070 0.0001409843 -0.0141736696 0.0136103574 -0.0193988504 -0.0013015088 -0.0012265036 0.0117668536 Gradient of iOther State -0.0007816455 -0.0007011649 0.0019422771 -0.0073863898 0.0053368986 0.0033210323 0.0029395675 0.0024512514 0.0005823281 -0.0031361568 -0.0019109896 -0.0078846684 0.0030796722 0.0006293162 0.0008556497 0.0035035690 0.0024477506 -0.0007198856 0.0000262264 -0.0095491372 0.0044160897 -0.0014878920 -0.0009203353 -0.0013321568 0.0024577770 -0.0015326621 -0.0009723330 0.0019646778 0.0010964228 -0.0006772742 -0.0011264153 -0.0000580566 0.0019501615 -0.0000529906 0.0027107062 -0.0014812204 Gradient of iVec State. 0.0053518677 -0.0220573483 -0.0143477271 0.0685190030 -0.0598708290 -0.0458164737 -0.0253271396 -0.0139217605 0.0129414891 0.0138362880 0.0163181223 0.1043630992 -0.0251101595 -0.0124816871 0.0126703700 -0.0062204521 -0.0053973130 -0.0139428259 -0.0133809152 0.0836481159 -0.0579176609 -0.0031082731 -0.0018608240 -0.0005572939 -0.0001433187 -0.0006598094 0.0103063688 0.0022376837 0.0012468298 -0.0005362899 -0.0153000849 0.0135523008 -0.0174486889 -0.0013544993 0.0014842026 0.0102856332 The angle between DerCp and UGrDif has cos=-0.006 and it is: 1.577 rad or : 90.35 degrees. The length**2 of DerCp is:0.0212 and GrDif is:0.0429 But the length of DerCp is:0.1455 and GrDif is:0.2070 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.1455) and UGrDif(L=0.2070) is 90.35 degs Angle of Force (L=0.1901) and UGrDif(L=0.2070) is 2.56 degs Angle of Force (L=0.1901) and DerCp (L=0.1455) is 90.04 degs Angle of UGrDif(L=0.2070) and DerCp (L=0.1455) is 90.35 degs Angle of UGrDif(L=0.2070) and Force (L=0.0084) is 90.00 degs Angle of Dercpl(L=0.1455) and Force (L=0.0084) is 90.00 degs Projected Gradient of iVec State. -0.0002605177 -0.0024643536 0.0006274924 -0.0015936064 -0.0000580907 -0.0007786200 0.0002088150 0.0011009709 0.0016515456 -0.0015463751 -0.0007374181 0.0013971423 0.0009604674 -0.0001128355 0.0017506449 0.0028892008 0.0014773188 -0.0017825114 -0.0008333334 -0.0014681060 -0.0007062147 -0.0016100443 -0.0010176204 -0.0012665900 0.0022383468 -0.0014801993 -0.0001018263 0.0019907933 0.0011025881 -0.0006651029 -0.0022984372 0.0010458678 0.0003244122 -0.0001453092 0.0026118780 -0.0004503721 Projected Ivec Gradient: RMS= 0.00141 MAX= 0.00289 SCoeff= 5.8966926009626670E-002 Scaled Projected Gradient of iVec State. 0.0001011568 -0.0037236620 -0.0003330791 0.0028823013 -0.0039031899 -0.0036761076 -0.0014579859 0.0001355047 0.0023803273 -0.0005455622 0.0003374966 0.0080160481 -0.0007018004 -0.0008859511 0.0024473226 0.0023158052 0.0010147195 -0.0025622276 -0.0016239113 0.0040274495 -0.0043818444 -0.0017055932 -0.0010730782 -0.0012208987 0.0020849681 -0.0014287299 0.0005632441 0.0020068916 0.0011114572 -0.0006567895 -0.0031342149 0.0018484288 -0.0008194784 -0.0002220551 0.0025395548 0.0002434831 Leave Link 1003 at Wed Apr 1 17:24:48 2009, MaxMem= 157286400 cpu: 54.4 (Enter /apps/gaussian/g03_e01/g03/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000101157 0.003723662 0.000333079 2 6 -0.002882301 0.003903190 0.003676108 3 6 0.001457986 -0.000135505 -0.002380327 4 6 0.000545562 -0.000337497 -0.008016048 5 6 0.000701800 0.000885951 -0.002447323 6 6 -0.002315805 -0.001014720 0.002562228 7 6 0.001623911 -0.004027450 0.004381844 8 1 0.001705593 0.001073078 0.001220899 9 1 -0.002084968 0.001428730 -0.000563244 10 1 -0.002006892 -0.001111457 0.000656790 11 1 0.003134215 -0.001848429 0.000819478 12 1 0.000222055 -0.002539555 -0.000243483 ------------------------------------------------------------------- Cartesian Forces: Max 0.008016048 RMS 0.002473328 Leave Link 716 at Wed Apr 1 17:24:49 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006543070 RMS 0.002308269 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 --- 0.01064 0.01247 0.01528 0.01545 0.01747 Eigenvalues --- 0.01849 0.02019 0.04082 0.06483 0.12890 Eigenvalues --- 0.15816 0.15851 0.15885 0.15972 0.15973 Eigenvalues --- 0.16425 0.20616 0.28072 0.30914 0.32851 Eigenvalues --- 0.33722 0.35312 0.35348 0.35511 0.35736 Eigenvalues --- 0.35865 0.37324 0.42199 0.43726 0.57504 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= 58.78 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01261181 RMS(Int)= 0.00014337 Iteration 2 RMS(Cart)= 0.00014572 RMS(Int)= 0.00007624 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02993 0.00241 0.00000 0.00294 0.00294 2.03287 R2 2.74469 0.00255 0.00000 -0.00046 -0.00046 2.74423 R3 2.76038 0.00199 0.00000 0.00655 0.00655 2.76693 R4 2.62875 0.00552 0.00000 0.00382 0.00382 2.63257 R5 2.76055 0.00190 0.00000 0.00643 0.00643 2.76697 R6 2.02292 0.00255 0.00000 0.00361 0.00361 2.02653 R7 2.74480 0.00253 0.00000 -0.00039 -0.00038 2.74442 R8 2.02844 0.00202 0.00000 0.00197 0.00197 2.03041 R9 2.62894 0.00540 0.00000 0.00352 0.00352 2.63246 R10 2.02285 0.00258 0.00000 0.00367 0.00367 2.02652 R11 2.02417 0.00237 0.00000 0.00345 0.00345 2.02762 R12 2.02995 0.00239 0.00000 0.00291 0.00291 2.03287 A1 2.09122 0.00018 0.00000 -0.00207 -0.00208 2.08914 A2 2.08410 0.00045 0.00000 0.00071 0.00070 2.08481 A3 2.10499 -0.00054 0.00000 0.00102 0.00103 2.10602 A4 2.01211 0.00034 0.00000 0.00574 0.00554 2.01765 A5 2.15974 0.00006 0.00000 -0.00249 -0.00270 2.15704 A6 2.10658 -0.00027 0.00000 0.00015 -0.00006 2.10653 A7 1.43933 0.00654 0.00000 0.01478 0.01471 1.45404 A8 2.07973 0.00026 0.00000 0.00724 0.00711 2.08683 A9 2.07999 0.00024 0.00000 0.00709 0.00695 2.08694 A10 2.01221 0.00031 0.00000 0.00558 0.00539 2.01760 A11 2.10656 -0.00026 0.00000 0.00018 -0.00002 2.10653 A12 2.15965 0.00008 0.00000 -0.00238 -0.00259 2.15706 A13 1.97402 0.00165 0.00000 -0.00288 -0.00287 1.97115 A14 2.15392 -0.00078 0.00000 0.00137 0.00137 2.15529 A15 2.15377 -0.00077 0.00000 0.00143 0.00143 2.15520 A16 2.10484 -0.00054 0.00000 0.00118 0.00118 2.10602 A17 2.08403 0.00047 0.00000 0.00074 0.00073 2.08476 A18 2.09142 0.00016 0.00000 -0.00220 -0.00220 2.08922 D1 -1.96091 -0.00275 0.00000 -0.02108 -0.02113 -1.98204 D2 0.12117 0.00127 0.00000 -0.00335 -0.00330 0.11786 D3 1.26248 -0.00407 0.00000 -0.01632 -0.01637 1.24611 D4 -2.93862 -0.00004 0.00000 0.00140 0.00145 -2.93717 D5 2.47241 0.00247 0.00000 0.03053 0.03055 2.50295 D6 -0.56812 0.00112 0.00000 -0.00503 -0.00505 -0.57316 D7 -0.75066 0.00377 0.00000 0.02567 0.02567 -0.72498 D8 2.49201 0.00241 0.00000 -0.00989 -0.00992 2.48208 D9 0.10444 -0.00119 0.00000 0.02363 0.02363 0.12807 D10 -3.09374 0.00083 0.00000 0.02233 0.02231 -3.07142 D11 -2.93289 -0.00258 0.00000 -0.01350 -0.01347 -2.94636 D12 0.15212 -0.00055 0.00000 -0.01480 -0.01479 0.13733 D13 0.75123 -0.00379 0.00000 -0.02674 -0.02675 0.72448 D14 -2.47224 -0.00248 0.00000 -0.03075 -0.03077 -2.50301 D15 -2.49118 -0.00243 0.00000 0.00897 0.00901 -2.48218 D16 0.56854 -0.00112 0.00000 0.00496 0.00499 0.57353 D17 -1.26277 0.00409 0.00000 0.01691 0.01696 -1.24581 D18 1.96104 0.00276 0.00000 0.02080 0.02085 1.98189 D19 2.93860 0.00004 0.00000 -0.00097 -0.00103 2.93757 D20 -0.12078 -0.00129 0.00000 0.00291 0.00287 -0.11791 D21 -0.10470 0.00121 0.00000 -0.02320 -0.02320 -0.12790 D22 3.09347 -0.00082 0.00000 -0.02190 -0.02188 3.07159 D23 2.93237 0.00259 0.00000 0.01376 0.01373 2.94610 D24 -0.15265 0.00056 0.00000 0.01506 0.01505 -0.13760 Item Value Threshold Converged? Maximum Force 0.006543 0.000450 NO RMS Force 0.002308 0.000300 NO Maximum Displacement 0.045092 0.001800 NO RMS Displacement 0.012554 0.001200 NO Predicted change in Energy=-4.040800D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 1 17:24:51 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 0.322868 1.960826 -0.998852 2 6 0 0.135118 1.179236 -0.283939 3 6 0 -0.057555 -1.369885 0.019135 4 6 0 1.196755 0.751446 0.609793 5 6 0 -1.217627 0.634924 -0.151007 6 6 0 -1.293956 -0.733137 0.100267 7 6 0 1.099408 -0.487099 -0.142309 8 1 0 2.125981 1.290634 0.625528 9 1 0 -2.076262 1.258740 -0.304665 10 1 0 -2.215954 -1.251211 0.281329 11 1 0 1.919811 -0.798861 -0.764381 12 1 0 0.061413 -2.435612 0.009101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075748 0.000000 3 C 3.503520 2.574294 0.000000 4 C 2.194088 1.452183 2.534209 0.000000 5 C 2.202267 1.464194 2.322492 2.534095 0.000000 6 C 3.328606 2.418064 1.393096 2.944018 1.393038 7 C 2.707216 1.930437 1.464219 1.452283 2.574425 8 H 2.517735 2.191592 3.494840 1.074445 3.494664 9 H 2.594349 2.212906 3.330119 3.436018 1.072386 10 H 4.289715 3.428431 2.177502 3.970529 2.177401 11 H 3.197041 2.707179 2.202258 2.194222 3.503638 12 H 4.518074 3.627455 1.072394 3.436157 3.330130 6 7 8 9 10 6 C 0.000000 7 C 2.418175 0.000000 8 H 4.008431 2.191748 0.000000 9 H 2.177968 3.627560 4.304082 0.000000 10 H 1.072970 3.428551 5.043000 2.581231 0.000000 11 H 3.328698 1.075746 2.518003 4.518148 4.289834 12 H 2.178017 2.212931 4.304339 4.279759 2.581339 11 12 11 H 0.000000 12 H 2.594393 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): 6.5885080 4.9515015 3.0897359 Leave Link 202 at Wed Apr 1 17:24:53 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 204.0475452719 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 17:24:54 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.716D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Wed Apr 1 17:24:55 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 1 17:24:57 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Generating alternative initial guess. Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -230.961991168228 Leave Link 401 at Wed Apr 1 17:24:58 2009, MaxMem= 157286400 cpu: 0.5 (Enter /apps/gaussian/g03_e01/g03/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 PRIMARY BASIS FUNCTION= 1 2 3 1 2 3 2 SYMMETRY TYPE = 1 1 2 3 1 2 4 3 SYMMETRY TYPE = 1 1 2 4 1 2 4 4 SYMMETRY TYPE = 1 1 2 3 1 3 4 5 SYMMETRY TYPE = 1 1 2 3 1 2 5 6 SYMMETRY TYPE = 1 1 2 4 1 3 4 7 SYMMETRY TYPE = 1 1 2 4 1 2 5 8 SYMMETRY TYPE = 1 1 2 3 2 3 4 9 SYMMETRY TYPE = 1 1 2 3 1 3 5 10 SYMMETRY TYPE = 1 1 2 3 1 2 6 11 SYMMETRY TYPE = 1 1 3 4 1 3 4 12 SYMMETRY TYPE = 1 1 2 4 2 3 4 13 SYMMETRY TYPE = 1 1 2 4 1 3 5 14 SYMMETRY TYPE = 1 1 2 5 1 2 5 15 SYMMETRY TYPE = 1 1 2 4 1 2 6 16 SYMMETRY TYPE = 1 1 2 3 2 3 5 17 SYMMETRY TYPE = 1 1 2 3 1 4 5 18 SYMMETRY TYPE = 1 1 2 3 1 3 6 19 SYMMETRY TYPE = 1 1 3 4 2 3 4 20 SYMMETRY TYPE = 1 1 3 4 1 3 5 21 SYMMETRY TYPE = 1 1 2 4 2 3 5 22 SYMMETRY TYPE = 1 1 2 5 1 3 5 23 SYMMETRY TYPE = 1 1 2 4 1 4 5 24 SYMMETRY TYPE = 1 1 2 4 1 3 6 25 SYMMETRY TYPE = 1 1 2 5 1 2 6 26 SYMMETRY TYPE = 1 1 2 3 2 4 5 27 SYMMETRY TYPE = 1 1 2 3 2 3 6 28 SYMMETRY TYPE = 1 1 2 3 1 4 6 29 SYMMETRY TYPE = 1 2 3 4 2 3 4 30 SYMMETRY TYPE = 1 1 3 4 2 3 5 31 SYMMETRY TYPE = 1 1 3 5 1 3 5 32 SYMMETRY TYPE = 1 1 3 4 1 4 5 33 SYMMETRY TYPE = 1 1 3 4 1 3 6 34 SYMMETRY TYPE = 1 1 2 5 2 3 5 35 SYMMETRY TYPE = 1 1 2 4 2 4 5 36 SYMMETRY TYPE = 1 1 2 4 2 3 6 37 SYMMETRY TYPE = 1 1 2 5 1 4 5 38 SYMMETRY TYPE = 1 1 2 5 1 3 6 39 SYMMETRY TYPE = 1 1 2 4 1 4 6 40 SYMMETRY TYPE = 1 1 2 6 1 2 6 41 SYMMETRY TYPE = 1 1 2 3 3 4 5 42 SYMMETRY TYPE = 1 1 2 3 2 4 6 43 SYMMETRY TYPE = 1 1 2 3 1 5 6 44 SYMMETRY TYPE = 1 2 3 4 2 3 5 45 SYMMETRY TYPE = 1 1 3 5 2 3 5 46 SYMMETRY TYPE = 1 1 3 4 2 4 5 47 SYMMETRY TYPE = 1 1 3 4 2 3 6 48 SYMMETRY TYPE = 1 1 3 5 1 4 5 49 SYMMETRY TYPE = 1 1 3 5 1 3 6 50 SYMMETRY TYPE = 1 1 3 4 1 4 6 51 SYMMETRY TYPE = 1 1 2 5 2 4 5 52 SYMMETRY TYPE = 1 1 2 5 2 3 6 53 SYMMETRY TYPE = 1 1 2 4 3 4 5 54 SYMMETRY TYPE = 1 1 2 4 2 4 6 55 SYMMETRY TYPE = 1 1 2 5 1 4 6 56 SYMMETRY TYPE = 1 1 2 6 1 3 6 57 SYMMETRY TYPE = 1 1 2 4 1 5 6 58 SYMMETRY TYPE = 1 1 2 3 3 4 6 59 SYMMETRY TYPE = 1 1 2 3 2 5 6 60 SYMMETRY TYPE = 1 2 3 5 2 3 5 61 SYMMETRY TYPE = 1 2 3 4 2 4 5 62 SYMMETRY TYPE = 1 2 3 4 2 3 6 63 SYMMETRY TYPE = 1 1 3 5 2 4 5 64 SYMMETRY TYPE = 1 1 3 5 2 3 6 65 SYMMETRY TYPE = 1 1 3 4 3 4 5 66 SYMMETRY TYPE = 1 1 3 4 2 4 6 67 SYMMETRY TYPE = 1 1 4 5 1 4 5 68 SYMMETRY TYPE = 1 1 3 5 1 4 6 69 SYMMETRY TYPE = 1 1 3 6 1 3 6 70 SYMMETRY TYPE = 1 1 3 4 1 5 6 71 SYMMETRY TYPE = 1 1 2 5 3 4 5 72 SYMMETRY TYPE = 1 1 2 5 2 4 6 73 SYMMETRY TYPE = 1 1 2 6 2 3 6 74 SYMMETRY TYPE = 1 1 2 4 3 4 6 75 SYMMETRY TYPE = 1 1 2 4 2 5 6 76 SYMMETRY TYPE = 1 1 2 6 1 4 6 77 SYMMETRY TYPE = 1 1 2 5 1 5 6 78 SYMMETRY TYPE = 1 1 2 3 3 5 6 79 SYMMETRY TYPE = 1 2 3 5 2 4 5 80 SYMMETRY TYPE = 1 2 3 5 2 3 6 81 SYMMETRY TYPE = 1 2 3 4 3 4 5 82 SYMMETRY TYPE = 1 2 3 4 2 4 6 83 SYMMETRY TYPE = 1 1 4 5 2 4 5 84 SYMMETRY TYPE = 1 1 3 5 3 4 5 85 SYMMETRY TYPE = 1 1 3 5 2 4 6 86 SYMMETRY TYPE = 1 1 3 6 2 3 6 87 SYMMETRY TYPE = 1 1 3 4 3 4 6 88 SYMMETRY TYPE = 1 1 3 4 2 5 6 89 SYMMETRY TYPE = 1 1 4 5 1 4 6 90 SYMMETRY TYPE = 1 1 3 6 1 4 6 91 SYMMETRY TYPE = 1 1 3 5 1 5 6 92 SYMMETRY TYPE = 1 1 2 5 3 4 6 93 SYMMETRY TYPE = 1 1 2 6 2 4 6 94 SYMMETRY TYPE = 1 1 2 5 2 5 6 95 SYMMETRY TYPE = 1 1 2 4 3 5 6 96 SYMMETRY TYPE = 1 1 2 6 1 5 6 97 SYMMETRY TYPE = 1 1 2 3 4 5 6 98 SYMMETRY TYPE = 1 2 4 5 2 4 5 99 SYMMETRY TYPE = 1 2 3 5 3 4 5 100 SYMMETRY TYPE = 1 2 3 5 2 4 6 101 SYMMETRY TYPE = 1 2 3 6 2 3 6 102 SYMMETRY TYPE = 1 2 3 4 3 4 6 103 SYMMETRY TYPE = 1 2 3 4 2 5 6 104 SYMMETRY TYPE = 1 1 4 5 3 4 5 105 SYMMETRY TYPE = 1 1 4 5 2 4 6 106 SYMMETRY TYPE = 1 1 3 5 3 4 6 107 SYMMETRY TYPE = 1 1 3 6 2 4 6 108 SYMMETRY TYPE = 1 1 3 5 2 5 6 109 SYMMETRY TYPE = 1 1 3 4 3 5 6 110 SYMMETRY TYPE = 1 1 4 6 1 4 6 111 SYMMETRY TYPE = 1 1 4 5 1 5 6 112 SYMMETRY TYPE = 1 1 3 6 1 5 6 113 SYMMETRY TYPE = 1 1 2 6 3 4 6 114 SYMMETRY TYPE = 1 1 2 5 3 5 6 115 SYMMETRY TYPE = 1 1 2 6 2 5 6 116 SYMMETRY TYPE = 1 1 2 4 4 5 6 117 SYMMETRY TYPE = 1 2 4 5 3 4 5 118 SYMMETRY TYPE = 1 2 4 5 2 4 6 119 SYMMETRY TYPE = 1 2 3 5 3 4 6 120 SYMMETRY TYPE = 1 2 3 6 2 4 6 121 SYMMETRY TYPE = 1 2 3 5 2 5 6 122 SYMMETRY TYPE = 1 2 3 4 3 5 6 123 SYMMETRY TYPE = 1 1 4 5 3 4 6 124 SYMMETRY TYPE = 1 1 4 6 2 4 6 125 SYMMETRY TYPE = 1 1 4 5 2 5 6 126 SYMMETRY TYPE = 1 1 3 6 3 4 6 127 SYMMETRY TYPE = 1 1 3 5 3 5 6 128 SYMMETRY TYPE = 1 1 3 6 2 5 6 129 SYMMETRY TYPE = 1 1 3 4 4 5 6 130 SYMMETRY TYPE = 1 1 4 6 1 5 6 131 SYMMETRY TYPE = 1 1 2 6 3 5 6 132 SYMMETRY TYPE = 1 1 2 5 4 5 6 133 SYMMETRY TYPE = 1 3 4 5 3 4 5 134 SYMMETRY TYPE = 1 2 4 5 3 4 6 135 SYMMETRY TYPE = 1 2 4 6 2 4 6 136 SYMMETRY TYPE = 1 2 4 5 2 5 6 137 SYMMETRY TYPE = 1 2 3 6 3 4 6 138 SYMMETRY TYPE = 1 2 3 5 3 5 6 139 SYMMETRY TYPE = 1 2 3 6 2 5 6 140 SYMMETRY TYPE = 1 2 3 4 4 5 6 141 SYMMETRY TYPE = 1 1 4 6 3 4 6 142 SYMMETRY TYPE = 1 1 4 5 3 5 6 143 SYMMETRY TYPE = 1 1 4 6 2 5 6 144 SYMMETRY TYPE = 1 1 3 6 3 5 6 145 SYMMETRY TYPE = 1 1 3 5 4 5 6 146 SYMMETRY TYPE = 1 1 5 6 1 5 6 147 SYMMETRY TYPE = 1 1 2 6 4 5 6 148 SYMMETRY TYPE = 1 3 4 5 3 4 6 149 SYMMETRY TYPE = 1 2 4 6 3 4 6 150 SYMMETRY TYPE = 1 2 4 5 3 5 6 151 SYMMETRY TYPE = 1 2 4 6 2 5 6 152 SYMMETRY TYPE = 1 2 3 6 3 5 6 153 SYMMETRY TYPE = 1 2 3 5 4 5 6 154 SYMMETRY TYPE = 1 1 4 6 3 5 6 155 SYMMETRY TYPE = 1 1 4 5 4 5 6 156 SYMMETRY TYPE = 1 1 5 6 2 5 6 157 SYMMETRY TYPE = 1 1 3 6 4 5 6 158 SYMMETRY TYPE = 1 3 4 6 3 4 6 159 SYMMETRY TYPE = 1 3 4 5 3 5 6 160 SYMMETRY TYPE = 1 2 4 6 3 5 6 161 SYMMETRY TYPE = 1 2 4 5 4 5 6 162 SYMMETRY TYPE = 1 2 5 6 2 5 6 163 SYMMETRY TYPE = 1 2 3 6 4 5 6 164 SYMMETRY TYPE = 1 1 5 6 3 5 6 165 SYMMETRY TYPE = 1 1 4 6 4 5 6 166 SYMMETRY TYPE = 1 3 4 6 3 5 6 167 SYMMETRY TYPE = 1 3 4 5 4 5 6 168 SYMMETRY TYPE = 1 2 5 6 3 5 6 169 SYMMETRY TYPE = 1 2 4 6 4 5 6 170 SYMMETRY TYPE = 1 1 5 6 4 5 6 171 SYMMETRY TYPE = 1 3 5 6 3 5 6 172 SYMMETRY TYPE = 1 3 4 6 4 5 6 173 SYMMETRY TYPE = 1 2 5 6 4 5 6 174 SYMMETRY TYPE = 1 3 5 6 4 5 6 175 SYMMETRY TYPE = 1 4 5 6 4 5 6 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94017 LenMCI= 51962. Leave Link 405 at Wed Apr 1 17:25:01 2009, MaxMem= 157286400 cpu: 1.7 (Enter /apps/gaussian/g03_e01/g03/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-06 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000077 CU -0.000077 UV -0.000099 TOTAL -230.570296 ITN= 1 MaxIt= 64 E= -230.5700435760 DE=-2.31D+02 Acc= 1.00D-06 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5704179050 DE=-3.74D-04 Acc= 1.00D-06 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5703879933 DE= 2.99D-05 Acc= 1.00D-06 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5703472153 DE= 4.08D-05 Acc= 1.00D-06 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5703246807 DE= 2.25D-05 Acc= 1.00D-06 Lan= 0 ITN= 6 MaxIt= 64 E= -230.5703100239 DE= 1.47D-05 Acc= 1.00D-06 Lan= 0 ITN= 7 MaxIt= 64 E= -230.5703022247 DE= 7.80D-06 Acc= 1.00D-06 Lan= 0 ITN= 8 MaxIt= 64 E= -230.5702975899 DE= 4.63D-06 Acc= 1.00D-06 Lan= 0 ITN= 9 MaxIt= 64 E= -230.5702950793 DE= 2.51D-06 Acc= 1.00D-06 Lan= 0 ITN= 10 MaxIt= 64 E= -230.5702936182 DE= 1.46D-06 Acc= 1.00D-06 Lan= 0 ITN= 11 MaxIt= 64 E= -230.5702928064 DE= 8.12D-07 Acc= 1.00D-06 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5707522738 ( 135) 0.8581616 ( 40)-0.2486775 ( 93) 0.2263461 ( 149)-0.1522515 ( 107) 0.1485904 ( 158)-0.1414467 ( 140)-0.1132382 ( 113)-0.1062581 ( 75) 0.0923872 ( 74)-0.0879311 ( 175)-0.0673124 ( 98)-0.0658944 ( 163) 0.0585306 ( 136)-0.0518732 ( 56) 0.0502625 ( 69) 0.0424003 ( 131) 0.0399914 ( 160) 0.0397908 ( 43) 0.0388735 ( 165) 0.0348426 ( 126)-0.0342171 ( 35) 0.0337960 ( 24) 0.0303526 ( 87)-0.0298393 ( 29)-0.0295694 ( 95)-0.0293209 ( 124)-0.0272058 ( 130) 0.0271219 ( 109)-0.0252344 ( 101)-0.0246018 ( 62)-0.0243794 ( 170) 0.0234485 ( 14) 0.0231717 ( 150) 0.0216131 ( 94)-0.0214773 ( 133) 0.0210957 ( 162)-0.0210550 ( 134)-0.0206476 ( 146) 0.0205195 ( 3)-0.0204416 ( 115)-0.0203549 ( 155) 0.0198551 ( 117) 0.0193990 ( 27) 0.0192776 ( 51)-0.0180633 ( 114) 0.0174894 ( 15)-0.0173393 ( 128)-0.0168601 ( 151)-0.0166855 ( 71) 0.0166124 ( ( 2) EIGENVALUE -230.5702923322 ( 124) 0.8776913 ( 76)-0.2439742 ( 141) 0.1993166 ( 116)-0.1685032 ( 147) 0.1070383 ( 120) 0.1045810 ( 86)-0.0989058 ( 137)-0.0980790 ( 125)-0.0786799 ( 36) 0.0777833 ( 83)-0.0767500 ( 73) 0.0756055 ( 47)-0.0695873 ( 129)-0.0562659 ( 156)-0.0518657 ( 157) 0.0518033 ( 39)-0.0475181 ( 154) 0.0454362 ( 102)-0.0433879 ( 42) 0.0402514 ( 19)-0.0354191 ( 90)-0.0313042 ( 96) 0.0299130 ( 78) 0.0296887 ( 57)-0.0285652 ( 135) 0.0265809 ( 142)-0.0258924 ( 143) 0.0255817 ( 104)-0.0253077 ( 173) 0.0246171 ( 103) 0.0219741 ( 37) 0.0219516 ( 122)-0.0218109 ( 59)-0.0205525 ( 45) 0.0181506 ( 77) 0.0171623 ( 172)-0.0166768 ( 161) 0.0166465 ( 23) 0.0162818 ( 21) 0.0152152 ( 139)-0.0150048 ( 123)-0.0148355 ( 70)-0.0146969 ( 41)-0.0146184 ( 99) 0.0144788 ( 152) 0.0144333 ( 58)-0.0135223 ( 26) 0.0129188 ( 169) 0.0125699 ( 34)-0.0125341 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.103969D+01 2 0.635083D-01 0.976269D+00 3 -0.923764D-02 0.357370D+00 0.137992D+00 4 0.417864D+00 0.146042D-01 0.198393D-01 0.183392D+01 5 0.329483D-01 -0.616964D-02 0.151545D-03 0.687384D-01 0.929526D-01 6 -0.679684D-01 -0.415272D-03 0.289769D-02 -0.220165D-02 -0.527088D-03 6 6 0.191918D+01 Density Matrix for State 1 1 2 3 4 5 1 0.257835D+00 2 -0.635087D-01 0.183924D+01 3 0.923766D-02 -0.357380D+00 0.149688D+00 4 -0.417854D+00 -0.146041D-01 -0.198391D-01 0.174319D+01 5 -0.329478D-01 0.616966D-02 -0.151528D-03 -0.687384D-01 0.712894D-01 6 0.679707D-01 0.415268D-03 -0.289774D-02 0.220245D-02 0.527968D-03 6 6 0.193876D+01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.648760D+00 2 -0.209376D-06 0.140775D+01 3 0.106677D-07 -0.504772D-05 0.143840D+00 4 0.482358D-05 0.380517D-07 0.746808D-07 0.178855D+01 5 0.227690D-06 0.120747D-07 0.866311D-08 0.160918D-07 0.821210D-01 6 0.113235D-05 -0.191704D-08 -0.211006D-07 0.395923D-06 0.440239D-06 6 6 0.192897D+01 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Leave Link 510 at Wed Apr 1 17:27:48 2009, MaxMem= 157286400 cpu: 165.7 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Wed Apr 1 17:27:50 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 17:27:51 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 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= -0.0004599 Derivative Coupling -0.0021206154 0.0000047986 -0.0042664087 0.0688959836 0.0007139609 0.0056136078 0.0555411886 -0.0000954817 -0.0062610224 -0.0268822162 0.0479606148 -0.0004640853 -0.0299742372 -0.0479612189 0.0110285066 -0.0261941691 0.0445215045 -0.0041975735 -0.0355875332 -0.0542325296 -0.0044702115 -0.0016448893 0.0027246327 -0.0002244426 0.0007213249 0.0026981076 0.0086676411 -0.0005098535 0.0009021387 -0.0000775002 -0.0001103921 0.0032249024 0.0028181216 -0.0021345911 -0.0004614298 -0.0081666328 Unscaled Gradient Difference -0.0066957501 0.0211708316 0.0165694937 -0.0660581139 0.0637872871 0.0502279438 0.0334313629 0.0168017471 -0.0132534029 -0.0202879305 -0.0136112277 -0.1148985650 0.0249637201 0.0070759112 -0.0107852706 0.0067338315 0.0124119626 0.0123743096 0.0094662380 -0.0960484772 0.0619507964 0.0014598031 0.0012696313 -0.0004277231 0.0024957395 -0.0004444043 -0.0099899314 -0.0003558151 -0.0000520185 0.0000459611 0.0137675058 -0.0133594015 0.0204225770 0.0010794086 0.0009981582 -0.0122361886 Gradient of iOther State 0.0062782782 -0.0205576433 -0.0149873424 0.0649022055 -0.0595114918 -0.0458443292 -0.0284451828 -0.0149282717 0.0116608664 0.0170468065 0.0149420626 0.1055509280 -0.0243612037 -0.0098336784 0.0104425715 -0.0068393445 -0.0086759402 -0.0120216919 -0.0110195566 0.0863636187 -0.0573227150 -0.0021679075 -0.0014670102 0.0000622243 -0.0014328396 -0.0002628309 0.0098166239 0.0009729562 0.0005070694 0.0001236298 -0.0135292382 0.0132415288 -0.0183250245 -0.0014049734 0.0001825870 0.0108442591 Gradient of iVec State. -0.0004174719 0.0006131883 0.0015821513 -0.0011559084 0.0042757953 0.0043836146 0.0049861801 0.0018734754 -0.0015925365 -0.0032411240 0.0013308349 -0.0093476370 0.0006025165 -0.0027577672 -0.0003426991 -0.0001055130 0.0037360224 0.0003526177 -0.0015533186 -0.0096848585 0.0046280814 -0.0007081044 -0.0001973789 -0.0003654987 0.0010628999 -0.0007072352 -0.0001733076 0.0006171411 0.0004550510 0.0001695909 0.0002382677 -0.0001178727 0.0020975525 -0.0003255648 0.0011807452 -0.0013919295 The angle between DerCp and UGrDif has cos= 0.045 and it is: 1.526 rad or : 87.45 degrees. The length**2 of DerCp is:0.0214 and GrDif is:0.0424 But the length of DerCp is:0.1462 and GrDif is:0.2060 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.1462) and UGrDif(L=0.2060) is 87.45 degs Angle of Force (L=0.0180) and UGrDif(L=0.2060) is 27.90 degs Angle of Force (L=0.0180) and DerCp (L=0.1462) is 61.91 degs Angle of UGrDif(L=0.2060) and DerCp (L=0.1462) is 87.45 degs Angle of UGrDif(L=0.2060) and Force (L=0.0032) is 90.00 degs Angle of Dercpl(L=0.1462) and Force (L=0.0032) is 90.00 degs Projected Gradient of iVec State. 0.0002003372 -0.0009839932 0.0005591355 0.0001639410 -0.0005736703 0.0002964407 -0.0004884859 0.0006111876 -0.0002599501 -0.0002815663 -0.0001923536 -0.0006561072 0.0003131110 -0.0007415843 -0.0001155060 0.0007791988 0.0004327365 -0.0003576131 -0.0003753029 0.0004434711 0.0001927667 -0.0007307653 -0.0004380065 -0.0003213026 0.0008362948 -0.0008171620 0.0001194112 0.0006710874 0.0004110113 0.0001702444 -0.0007943530 0.0007183773 0.0004072381 -0.0002934968 0.0011299862 -0.0000347577 Projected Ivec Gradient: RMS= 0.00054 MAX= 0.00113 SCoeff= 4.4652802060555326E-003 Scaled Projected Gradient of iVec State. 0.0001704388 -0.0008894595 0.0006331229 -0.0001310270 -0.0002888422 0.0005207226 -0.0003392055 0.0006862121 -0.0003191302 -0.0003721576 -0.0002531316 -0.0011691615 0.0004245810 -0.0007099884 -0.0001636653 0.0008092672 0.0004881594 -0.0003023583 -0.0003330335 0.0000145877 0.0004693944 -0.0007242469 -0.0004323373 -0.0003232125 0.0008474390 -0.0008191464 0.0000748034 0.0006694986 0.0004107791 0.0001704496 -0.0007328773 0.0006587239 0.0004984306 -0.0002886769 0.0011344432 -0.0000893957 Leave Link 1003 at Wed Apr 1 17:28:42 2009, MaxMem= 157286400 cpu: 49.5 (Enter /apps/gaussian/g03_e01/g03/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000170439 0.000889460 -0.000633123 2 6 0.000131027 0.000288842 -0.000520723 3 6 0.000339205 -0.000686212 0.000319130 4 6 0.000372158 0.000253132 0.001169161 5 6 -0.000424581 0.000709988 0.000163665 6 6 -0.000809267 -0.000488159 0.000302358 7 6 0.000333033 -0.000014588 -0.000469394 8 1 0.000724247 0.000432337 0.000323212 9 1 -0.000847439 0.000819146 -0.000074803 10 1 -0.000669499 -0.000410779 -0.000170450 11 1 0.000732877 -0.000658724 -0.000498431 12 1 0.000288677 -0.001134443 0.000089396 ------------------------------------------------------------------- Cartesian Forces: Max 0.001169161 RMS 0.000561044 Leave Link 716 at Wed Apr 1 17:28:44 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001902607 RMS 0.000657285 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 1 2 3 4 Eigenvalues --- 0.01065 0.01248 0.01502 0.01529 0.01729 Eigenvalues --- 0.01939 0.02072 0.03934 0.06648 0.13325 Eigenvalues --- 0.15873 0.15940 0.15977 0.16004 0.16197 Eigenvalues --- 0.16618 0.21072 0.28578 0.30882 0.32921 Eigenvalues --- 0.34042 0.35312 0.35344 0.35500 0.35736 Eigenvalues --- 0.35882 0.36576 0.42500 0.43713 0.50076 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= 59.90 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00483552 RMS(Int)= 0.00001097 Iteration 2 RMS(Cart)= 0.00001164 RMS(Int)= 0.00000513 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03287 0.00104 0.00000 0.00263 0.00263 2.03550 R2 2.74423 0.00166 0.00000 0.00384 0.00384 2.74807 R3 2.76693 0.00126 0.00000 0.00351 0.00351 2.77043 R4 2.63257 0.00184 0.00000 0.00381 0.00381 2.63638 R5 2.76697 0.00127 0.00000 0.00345 0.00345 2.77042 R6 2.02653 0.00116 0.00000 0.00295 0.00295 2.02948 R7 2.74442 0.00159 0.00000 0.00357 0.00357 2.74799 R8 2.03041 0.00085 0.00000 0.00209 0.00209 2.03250 R9 2.63246 0.00190 0.00000 0.00397 0.00397 2.63643 R10 2.02652 0.00117 0.00000 0.00297 0.00297 2.02948 R11 2.02762 0.00074 0.00000 0.00182 0.00182 2.02944 R12 2.03287 0.00104 0.00000 0.00263 0.00263 2.03549 A1 2.08914 0.00038 0.00000 0.00221 0.00220 2.09135 A2 2.08481 -0.00027 0.00000 -0.00163 -0.00163 2.08318 A3 2.10602 -0.00012 0.00000 -0.00100 -0.00101 2.10501 A4 2.01765 -0.00008 0.00000 -0.00021 -0.00022 2.01743 A5 2.15704 0.00020 0.00000 0.00092 0.00092 2.15796 A6 2.10653 -0.00013 0.00000 -0.00089 -0.00088 2.10565 A7 1.45404 0.00050 0.00000 0.00075 0.00075 1.45479 A8 2.08683 0.00004 0.00000 0.00266 0.00265 2.08948 A9 2.08694 0.00003 0.00000 0.00251 0.00250 2.08944 A10 2.01760 -0.00009 0.00000 -0.00006 -0.00008 2.01752 A11 2.10653 -0.00012 0.00000 -0.00093 -0.00092 2.10561 A12 2.15706 0.00021 0.00000 0.00085 0.00086 2.15792 A13 1.97115 0.00023 0.00000 0.00129 0.00127 1.97242 A14 2.15529 -0.00012 0.00000 -0.00062 -0.00061 2.15468 A15 2.15520 -0.00010 0.00000 -0.00051 -0.00051 2.15470 A16 2.10602 -0.00010 0.00000 -0.00106 -0.00107 2.10495 A17 2.08476 -0.00027 0.00000 -0.00159 -0.00159 2.08317 A18 2.08922 0.00036 0.00000 0.00217 0.00216 2.09138 D1 -1.98204 -0.00022 0.00000 -0.00495 -0.00495 -1.98699 D2 0.11786 0.00012 0.00000 -0.00106 -0.00106 0.11680 D3 1.24611 -0.00013 0.00000 0.00079 0.00079 1.24690 D4 -2.93717 0.00020 0.00000 0.00468 0.00468 -2.93249 D5 2.50295 0.00015 0.00000 0.00008 0.00007 2.50303 D6 -0.57316 0.00014 0.00000 0.00239 0.00238 -0.57078 D7 -0.72498 0.00011 0.00000 -0.00546 -0.00546 -0.73044 D8 2.48208 0.00010 0.00000 -0.00315 -0.00315 2.47893 D9 0.12807 -0.00030 0.00000 -0.01081 -0.01081 0.11726 D10 -3.07142 -0.00013 0.00000 -0.00782 -0.00782 -3.07924 D11 -2.94636 -0.00029 0.00000 -0.00776 -0.00776 -2.95412 D12 0.13733 -0.00012 0.00000 -0.00478 -0.00478 0.13256 D13 0.72448 -0.00009 0.00000 0.00656 0.00656 0.73103 D14 -2.50301 -0.00015 0.00000 0.00020 0.00020 -2.50280 D15 -2.48218 -0.00008 0.00000 0.00369 0.00369 -2.47849 D16 0.57353 -0.00015 0.00000 -0.00267 -0.00267 0.57086 D17 -1.24581 0.00012 0.00000 -0.00143 -0.00143 -1.24724 D18 1.98189 0.00022 0.00000 0.00513 0.00514 1.98703 D19 2.93757 -0.00022 0.00000 -0.00546 -0.00547 2.93211 D20 -0.11791 -0.00012 0.00000 0.00110 0.00110 -0.11681 D21 -0.12790 0.00030 0.00000 0.01041 0.01041 -0.11749 D22 3.07159 0.00013 0.00000 0.00743 0.00743 3.07901 D23 2.94610 0.00030 0.00000 0.00795 0.00795 2.95405 D24 -0.13760 0.00013 0.00000 0.00496 0.00496 -0.13263 Item Value Threshold Converged? Maximum Force 0.001903 0.000450 NO RMS Force 0.000657 0.000300 NO Maximum Displacement 0.014376 0.001800 NO RMS Displacement 0.004834 0.001200 NO Predicted change in Energy=-3.608113D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 1 17:28:45 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 0.318921 1.966537 -0.999787 2 6 0 0.135063 1.181188 -0.285890 3 6 0 -0.056965 -1.371893 0.021560 4 6 0 1.199113 0.752533 0.607862 5 6 0 -1.219246 0.636692 -0.149230 6 6 0 -1.295588 -0.734380 0.097234 7 6 0 1.100980 -0.488171 -0.144234 8 1 0 2.129230 1.292282 0.626943 9 1 0 -2.078707 1.262965 -0.299209 10 1 0 -2.218907 -1.253678 0.273721 11 1 0 1.922545 -0.805028 -0.764604 12 1 0 0.063561 -2.439048 0.015635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.077138 0.000000 3 C 3.511346 2.578685 0.000000 4 C 2.198426 1.454214 2.536665 0.000000 5 C 2.204062 1.466050 2.326904 2.536744 0.000000 6 C 3.332424 2.421352 1.395111 2.948760 1.395139 7 C 2.714623 1.933861 1.466045 1.454175 2.578525 8 H 2.525488 2.195976 3.499109 1.075551 3.499219 9 H 2.595080 2.215320 3.336586 3.439102 1.073957 10 H 4.293272 3.432624 2.179806 3.977361 2.179842 11 H 3.210684 2.714647 2.204053 2.198411 3.511138 12 H 4.528296 3.633474 1.073956 3.438953 3.336608 6 7 8 9 10 6 C 0.000000 7 C 2.421252 0.000000 8 H 4.014639 2.195911 0.000000 9 H 2.181704 3.633304 4.308753 0.000000 10 H 1.073935 3.432541 5.051037 2.584840 0.000000 11 H 3.332286 1.077137 2.525437 4.528046 4.293137 12 H 2.181704 2.215337 4.308539 4.288745 2.584835 11 12 11 H 0.000000 12 H 2.595113 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): 6.5659250 4.9409886 3.0798698 Leave Link 202 at Wed Apr 1 17:28:47 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.7569279410 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 17:28:48 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 1.732D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Wed Apr 1 17:28:49 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 1 17:28:50 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. Leave Link 401 at Wed Apr 1 17:28:52 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 17:28:55 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 =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-06 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic State Average Calculation. The weights are: St.: 1 w.=0.500000 # St.: 2 w.=0.500000 # St.: 2ND ORD PT ENERGY CV -0.000006 CU -0.000011 UV -0.000008 TOTAL -230.570308 ITN= 1 MaxIt= 64 E= -230.5702827730 DE=-2.31D+02 Acc= 1.00D-06 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5703092130 DE=-2.64D-05 Acc= 1.00D-06 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5703113915 DE=-2.18D-06 Acc= 1.00D-06 Lan= 0 ITN= 4 MaxIt= 64 E= -230.5703086208 DE= 2.77D-06 Acc= 1.00D-06 Lan= 0 ITN= 5 MaxIt= 64 E= -230.5703078225 DE= 7.98D-07 Acc= 1.00D-06 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.5710350098 ( 135) 0.8572934 ( 40)-0.2488510 ( 93) 0.2263897 ( 149)-0.1532261 ( 107) 0.1495952 ( 158)-0.1427089 ( 140)-0.1141362 ( 113)-0.1076789 ( 75) 0.0925203 ( 74)-0.0880026 ( 175)-0.0671139 ( 98)-0.0663267 ( 163) 0.0586265 ( 136)-0.0520362 ( 56) 0.0506277 ( 69) 0.0428865 ( 131) 0.0400941 ( 160) 0.0397723 ( 43) 0.0392231 ( 165) 0.0348645 ( 126)-0.0346466 ( 35) 0.0339334 ( 24) 0.0303528 ( 87)-0.0300133 ( 95)-0.0297339 ( 29)-0.0295597 ( 130) 0.0271031 ( 109)-0.0254591 ( 101)-0.0246681 ( 62)-0.0244148 ( 170) 0.0233995 ( 14) 0.0233307 ( 150) 0.0217220 ( 94)-0.0215531 ( 133) 0.0213462 ( 162)-0.0210161 ( 134)-0.0205919 ( 146) 0.0204988 ( 115)-0.0204342 ( 3)-0.0203068 ( 155) 0.0199378 ( 117) 0.0196217 ( 124) 0.0195504 ( 27) 0.0193693 ( 51)-0.0182040 ( 114) 0.0175934 ( 15)-0.0173333 ( 128)-0.0170207 ( 71) 0.0168486 ( 63)-0.0166609 ( ( 2) EIGENVALUE -230.5703064839 ( 124) 0.8769106 ( 76)-0.2442982 ( 141) 0.2004254 ( 116)-0.1690121 ( 147) 0.1069077 ( 120) 0.1054349 ( 86)-0.0997193 ( 137)-0.0988995 ( 125)-0.0789251 ( 36) 0.0778905 ( 83)-0.0772114 ( 73) 0.0765390 ( 47)-0.0698948 ( 129)-0.0566588 ( 157) 0.0518762 ( 156)-0.0517830 ( 39)-0.0475316 ( 154) 0.0455233 ( 102)-0.0435474 ( 42) 0.0402906 ( 19)-0.0353925 ( 90)-0.0319018 ( 78) 0.0299694 ( 96) 0.0299609 ( 57)-0.0289078 ( 142)-0.0260361 ( 143) 0.0256928 ( 104)-0.0255838 ( 173) 0.0245427 ( 103) 0.0222400 ( 37) 0.0221517 ( 122)-0.0220754 ( 59)-0.0207809 ( 135)-0.0190899 ( 45) 0.0183388 ( 77) 0.0172255 ( 172)-0.0167771 ( 161) 0.0166752 ( 23) 0.0163197 ( 21) 0.0153428 ( 139)-0.0151193 ( 70)-0.0148660 ( 123)-0.0148120 ( 41)-0.0146965 ( 99) 0.0146493 ( 152) 0.0145375 ( 58)-0.0135827 ( 26) 0.0129807 ( 34)-0.0126812 ( 169) 0.0124916 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.103988D+01 2 -0.455664D-01 0.975689D+00 3 0.668863D-02 0.359054D+00 0.139742D+00 4 0.418100D+00 -0.105207D-01 -0.144274D-01 0.183263D+01 5 0.333313D-01 0.443766D-02 -0.113245D-03 0.690667D-01 0.935369D-01 6 -0.676823D-01 0.289747D-03 -0.212253D-02 -0.197450D-02 -0.580716D-03 6 6 0.191853D+01 Density Matrix for State 1 1 2 3 4 5 1 0.258559D+00 2 0.455708D-01 0.183755D+01 3 -0.668863D-02 -0.359129D+00 0.151863D+00 4 -0.418078D+00 0.105196D-01 0.144258D-01 0.174202D+01 5 -0.333266D-01 -0.443903D-02 0.113524D-03 -0.690224D-01 0.718122D-01 6 0.676845D-01 -0.289936D-03 0.212343D-02 0.197288D-02 0.563679D-03 6 6 0.193820D+01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.649218D+00 2 0.217635D-05 0.140662D+01 3 -0.456657D-08 -0.370943D-04 0.145802D+00 4 0.108035D-04 -0.568523D-06 -0.827568D-06 0.178732D+01 5 0.236823D-05 -0.686754D-06 0.139538D-06 0.221755D-04 0.826745D-01 6 0.110613D-05 -0.944492D-07 0.448046D-06 -0.811036D-06 -0.851805D-05 6 6 0.192836D+01 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Leave Link 510 at Wed Apr 1 17:31:32 2009, MaxMem= 157286400 cpu: 155.7 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Wed Apr 1 17:31:33 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 17:31:35 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 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= -0.0007285 Derivative Coupling -0.0024843310 0.0011357504 -0.0033392236 0.0647519903 0.0041934293 0.0082788529 0.0566829779 0.0007070606 -0.0068131808 -0.0277561039 0.0468710085 -0.0065794633 -0.0282368414 -0.0470940891 0.0102527322 -0.0255638033 0.0447160804 -0.0034930995 -0.0348074811 -0.0588178578 -0.0011870945 -0.0015372415 0.0027421918 -0.0002398313 0.0008936313 0.0026147357 0.0080023953 -0.0005218335 0.0008862409 -0.0000767661 0.0006379597 0.0025055761 0.0038818259 -0.0020589234 -0.0004601270 -0.0086871471 Unscaled Gradient Difference -0.0061985709 0.0209907245 0.0174495726 -0.0800806699 0.0632538943 0.0486173630 0.0212574610 0.0167347155 -0.0119876818 -0.0145743850 -0.0237713644 -0.1137681190 0.0311501368 0.0171237583 -0.0131811865 0.0122491450 0.0028666140 0.0134361504 0.0171829759 -0.0837329293 0.0624464229 0.0018166757 0.0006850725 -0.0004506677 0.0022672686 -0.0009990819 -0.0118378708 -0.0002468708 -0.0002489411 0.0000188542 0.0136624387 -0.0139325048 0.0197536175 0.0015143948 0.0010300423 -0.0104964548 Gradient of iOther State 0.0059786291 -0.0195764338 -0.0161265614 0.0717683102 -0.0591177920 -0.0456190844 -0.0215630827 -0.0157472519 0.0116747999 0.0147669449 0.0203806122 0.1062127794 -0.0278244845 -0.0136660713 0.0120561668 -0.0106620748 -0.0045810720 -0.0127172996 -0.0148826217 0.0800425638 -0.0581198009 -0.0016015803 -0.0007385817 0.0003755702 -0.0022147256 0.0008706309 0.0107028402 0.0002443693 0.0001925347 0.0000072274 -0.0126823629 0.0129627472 -0.0185577576 -0.0013273209 -0.0010218862 0.0101111200 Gradient of iVec State. -0.0002199417 0.0014142907 0.0013230112 -0.0083123596 0.0041361024 0.0029982786 -0.0003056217 0.0009874636 -0.0003128818 0.0001925598 -0.0033907522 -0.0075553396 0.0033256523 0.0034576870 -0.0011250197 0.0015870702 -0.0017144580 0.0007188508 0.0023003542 -0.0036903655 0.0043266220 0.0002150953 -0.0000535091 -0.0000750975 0.0000525431 -0.0001284510 -0.0011350306 -0.0000025015 -0.0000564064 0.0000260815 0.0009800759 -0.0009697576 0.0011958599 0.0001870739 0.0000081560 -0.0003853348 The angle between DerCp and UGrDif has cos=-0.032 and it is: 1.603 rad or : 91.84 degrees. The length**2 of DerCp is:0.0212 and GrDif is:0.0422 But the length of DerCp is:0.1456 and GrDif is:0.2054 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.1456) and UGrDif(L=0.2054) is 91.84 degs Angle of Force (L=0.0155) and UGrDif(L=0.2054) is 21.59 degs Angle of Force (L=0.0155) and DerCp (L=0.1456) is 113.09 degs Angle of UGrDif(L=0.2054) and DerCp (L=0.1456) is 91.84 degs Angle of UGrDif(L=0.2054) and Force (L=0.0010) is 90.00 degs Angle of Dercpl(L=0.1456) and Force (L=0.0010) is 90.00 degs Projected Gradient of iVec State. 0.0001146266 -0.0000003978 -0.0000188361 -0.0002408367 -0.0000971055 -0.0000596747 0.0004114979 -0.0001480682 0.0002563962 0.0001308469 0.0000756015 0.0000957581 0.0000679098 0.0004446429 0.0001878510 -0.0002537545 -0.0001826119 -0.0003500586 -0.0002411660 -0.0001486799 -0.0000587650 0.0000293440 0.0000050405 -0.0000530648 -0.0000704163 0.0000421973 -0.0000026226 -0.0000055476 -0.0000047992 0.0000217996 0.0000553631 0.0000954148 -0.0000265553 0.0000021328 -0.0000812345 0.0000077722 Projected Ivec Gradient: RMS= 0.00016 MAX= 0.00044 SCoeff= 7.0949663093881217E-003 Scaled Projected Gradient of iVec State. 0.0000706479 0.0001485307 0.0001049680 -0.0008090063 0.0003516788 0.0002852639 0.0005623189 -0.0000293359 0.0001713440 0.0000274422 -0.0000930556 -0.0007114228 0.0002889190 0.0005661354 0.0000943309 -0.0001668473 -0.0001622734 -0.0002547296 -0.0001192534 -0.0007427622 0.0003842902 0.0000422332 0.0000099011 -0.0000562623 -0.0000543301 0.0000351088 -0.0000866119 -0.0000072991 -0.0000065655 0.0000219334 0.0001522976 -0.0000034359 0.0001135959 0.0000128774 -0.0000739264 -0.0000666998 Leave Link 1003 at Wed Apr 1 17:32:25 2009, MaxMem= 157286400 cpu: 49.3 (Enter /apps/gaussian/g03_e01/g03/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000070648 -0.000148531 -0.000104968 2 6 0.000809006 -0.000351679 -0.000285264 3 6 -0.000562319 0.000029336 -0.000171344 4 6 -0.000027442 0.000093056 0.000711423 5 6 -0.000288919 -0.000566135 -0.000094331 6 6 0.000166847 0.000162273 0.000254730 7 6 0.000119253 0.000742762 -0.000384290 8 1 -0.000042233 -0.000009901 0.000056262 9 1 0.000054330 -0.000035109 0.000086612 10 1 0.000007299 0.000006565 -0.000021933 11 1 -0.000152298 0.000003436 -0.000113596 12 1 -0.000012877 0.000073926 0.000066700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000809006 RMS 0.000291957 Leave Link 716 at Wed Apr 1 17:32:27 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000729349 RMS 0.000229121 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 1 2 3 4 5 Eigenvalues --- 0.01067 0.01216 0.01478 0.01531 0.01734 Eigenvalues --- 0.01962 0.02245 0.03791 0.06667 0.13165 Eigenvalues --- 0.15850 0.15860 0.15940 0.15978 0.16020 Eigenvalues --- 0.16601 0.21092 0.28986 0.30924 0.32904 Eigenvalues --- 0.33116 0.35312 0.35336 0.35439 0.35736 Eigenvalues --- 0.35892 0.36418 0.40095 0.43725 0.63982 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= 65.70 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00141060 RMS(Int)= 0.00000217 Iteration 2 RMS(Cart)= 0.00000247 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03550 -0.00005 0.00000 0.00007 0.00007 2.03556 R2 2.74807 -0.00016 0.00000 0.00013 0.00013 2.74820 R3 2.77043 0.00040 0.00000 0.00058 0.00058 2.77101 R4 2.63638 -0.00052 0.00000 -0.00043 -0.00043 2.63595 R5 2.77042 0.00037 0.00000 0.00058 0.00058 2.77100 R6 2.02948 -0.00008 0.00000 -0.00003 -0.00003 2.02946 R7 2.74799 -0.00011 0.00000 0.00029 0.00029 2.74828 R8 2.03250 -0.00004 0.00000 0.00008 0.00008 2.03258 R9 2.63643 -0.00057 0.00000 -0.00055 -0.00055 2.63588 R10 2.02948 -0.00008 0.00000 -0.00003 -0.00003 2.02946 R11 2.02944 -0.00001 0.00000 0.00007 0.00007 2.02951 R12 2.03549 -0.00005 0.00000 0.00007 0.00007 2.03556 A1 2.09135 0.00008 0.00000 0.00081 0.00081 2.09216 A2 2.08318 -0.00012 0.00000 -0.00059 -0.00059 2.08259 A3 2.10501 0.00002 0.00000 -0.00042 -0.00042 2.10459 A4 2.01743 0.00013 0.00000 -0.00007 -0.00007 2.01735 A5 2.15796 -0.00009 0.00000 0.00028 0.00028 2.15825 A6 2.10565 -0.00004 0.00000 -0.00001 -0.00001 2.10564 A7 1.45479 -0.00073 0.00000 -0.00168 -0.00169 1.45310 A8 2.08948 0.00011 0.00000 0.00074 0.00074 2.09022 A9 2.08944 0.00012 0.00000 0.00080 0.00080 2.09024 A10 2.01752 0.00013 0.00000 -0.00025 -0.00025 2.01727 A11 2.10561 -0.00004 0.00000 0.00006 0.00006 2.10567 A12 2.15792 -0.00009 0.00000 0.00037 0.00037 2.15829 A13 1.97242 -0.00035 0.00000 -0.00067 -0.00068 1.97174 A14 2.15468 0.00017 0.00000 0.00027 0.00026 2.15494 A15 2.15470 0.00016 0.00000 0.00023 0.00023 2.15492 A16 2.10495 0.00002 0.00000 -0.00030 -0.00030 2.10465 A17 2.08317 -0.00011 0.00000 -0.00058 -0.00058 2.08259 A18 2.09138 0.00008 0.00000 0.00075 0.00075 2.09213 D1 -1.98699 0.00017 0.00000 -0.00060 -0.00060 -1.98759 D2 0.11680 -0.00010 0.00000 -0.00051 -0.00051 0.11629 D3 1.24690 0.00037 0.00000 0.00187 0.00187 1.24877 D4 -2.93249 0.00010 0.00000 0.00195 0.00195 -2.93053 D5 2.50303 -0.00011 0.00000 0.00309 0.00309 2.50612 D6 -0.57078 -0.00011 0.00000 0.00016 0.00016 -0.57063 D7 -0.73044 -0.00029 0.00000 0.00071 0.00071 -0.72973 D8 2.47893 -0.00030 0.00000 -0.00223 -0.00223 2.47671 D9 0.11726 0.00029 0.00000 0.00486 0.00486 0.12212 D10 -3.07924 0.00000 0.00000 0.00131 0.00131 -3.07793 D11 -2.95412 0.00028 0.00000 0.00153 0.00153 -2.95260 D12 0.13256 -0.00002 0.00000 -0.00202 -0.00202 0.13054 D13 0.73103 0.00027 0.00000 -0.00185 -0.00185 0.72918 D14 -2.50280 0.00010 0.00000 -0.00349 -0.00349 -2.50629 D15 -2.47849 0.00028 0.00000 0.00138 0.00138 -2.47711 D16 0.57086 0.00011 0.00000 -0.00025 -0.00025 0.57060 D17 -1.24724 -0.00035 0.00000 -0.00122 -0.00122 -1.24846 D18 1.98703 -0.00017 0.00000 0.00049 0.00049 1.98752 D19 2.93211 -0.00008 0.00000 -0.00124 -0.00124 2.93086 D20 -0.11681 0.00010 0.00000 0.00047 0.00047 -0.11634 D21 -0.11749 -0.00029 0.00000 -0.00442 -0.00442 -0.12191 D22 3.07901 0.00001 0.00000 -0.00087 -0.00087 3.07814 D23 2.95405 -0.00028 0.00000 -0.00140 -0.00140 2.95265 D24 -0.13263 0.00001 0.00000 0.00215 0.00215 -0.13049 Item Value Threshold Converged? Maximum Force 0.000729 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.005260 0.001800 NO RMS Displacement 0.001412 0.001200 NO Predicted change in Energy=-3.647675D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 1 17:32:29 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 0.319078 1.966089 -1.000563 2 6 0 0.135657 1.180314 -0.286969 3 6 0 -0.057305 -1.371640 0.020048 4 6 0 1.198682 0.752459 0.608500 5 6 0 -1.219120 0.636137 -0.150387 6 6 0 -1.295466 -0.734121 0.098932 7 6 0 1.100813 -0.487519 -0.145119 8 1 0 2.128665 1.292453 0.629601 9 1 0 -2.078395 1.262750 -0.299902 10 1 0 -2.218705 -1.253264 0.276505 11 1 0 1.922656 -0.804900 -0.764911 12 1 0 0.063440 -2.438757 0.014265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.077174 0.000000 3 C 3.510520 2.577588 0.000000 4 C 2.199019 1.454285 2.536844 0.000000 5 C 2.204002 1.466357 2.325947 2.536770 0.000000 6 C 3.332683 2.421176 1.394882 2.947940 1.394846 7 C 2.713501 1.932178 1.466352 1.454327 2.577735 8 H 2.527019 2.196532 3.499630 1.075596 3.499541 9 H 2.594896 2.215624 3.335744 3.438724 1.073943 10 H 4.293656 3.432612 2.179779 3.976390 2.179735 11 H 3.210200 2.713461 2.203997 2.199038 3.510696 12 H 4.527461 3.632304 1.073942 3.438859 3.335722 6 7 8 9 10 6 C 0.000000 7 C 2.421265 0.000000 8 H 4.014135 2.196582 0.000000 9 H 2.181637 3.632459 4.308620 0.000000 10 H 1.073970 3.432686 5.050245 2.585006 0.000000 11 H 3.332798 1.077172 2.527052 4.527673 4.293769 12 H 2.181646 2.215599 4.308796 4.288043 2.585024 11 12 11 H 0.000000 12 H 2.594858 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): 6.5687215 4.9400463 3.0815302 Leave Link 202 at Wed Apr 1 17:32:30 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.7736596700 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 17:32:32 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 1.733D-03 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Wed Apr 1 17:32:33 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 1 17:32:35 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. Leave Link 401 at Wed Apr 1 17:32:36 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l405.exe) Truncation Level= 99999 a= 3 b= 0 c= 3 a=N/2 - s b=2s c=n- (a+b) no. active orbitals (n) 6 no. active ELECTRONS (N)= 6 IRREPS TO BE RETAINED = 1 GROUP IRREP. MULT. TABLE 1 IRREP. LABELS FOR ORBITALS 1 1 1 1 1 1 BOTTOM WEIGHT= 12 TOP WEIGHT= 30 PRIMARY BASIS FUNCTION= 1 2 3 1 2 3 2 SYMMETRY TYPE = 1 1 2 3 1 2 4 3 SYMMETRY TYPE = 1 1 2 4 1 2 4 4 SYMMETRY TYPE = 1 1 2 3 1 3 4 5 SYMMETRY TYPE = 1 1 2 3 1 2 5 6 SYMMETRY TYPE = 1 1 2 4 1 3 4 7 SYMMETRY TYPE = 1 1 2 4 1 2 5 8 SYMMETRY TYPE = 1 1 2 3 2 3 4 9 SYMMETRY TYPE = 1 1 2 3 1 3 5 10 SYMMETRY TYPE = 1 1 2 3 1 2 6 11 SYMMETRY TYPE = 1 1 3 4 1 3 4 12 SYMMETRY TYPE = 1 1 2 4 2 3 4 13 SYMMETRY TYPE = 1 1 2 4 1 3 5 14 SYMMETRY TYPE = 1 1 2 5 1 2 5 15 SYMMETRY TYPE = 1 1 2 4 1 2 6 16 SYMMETRY TYPE = 1 1 2 3 2 3 5 17 SYMMETRY TYPE = 1 1 2 3 1 4 5 18 SYMMETRY TYPE = 1 1 2 3 1 3 6 19 SYMMETRY TYPE = 1 1 3 4 2 3 4 20 SYMMETRY TYPE = 1 1 3 4 1 3 5 21 SYMMETRY TYPE = 1 1 2 4 2 3 5 22 SYMMETRY TYPE = 1 1 2 5 1 3 5 23 SYMMETRY TYPE = 1 1 2 4 1 4 5 24 SYMMETRY TYPE = 1 1 2 4 1 3 6 25 SYMMETRY TYPE = 1 1 2 5 1 2 6 26 SYMMETRY TYPE = 1 1 2 3 2 4 5 27 SYMMETRY TYPE = 1 1 2 3 2 3 6 28 SYMMETRY TYPE = 1 1 2 3 1 4 6 29 SYMMETRY TYPE = 1 2 3 4 2 3 4 30 SYMMETRY TYPE = 1 1 3 4 2 3 5 31 SYMMETRY TYPE = 1 1 3 5 1 3 5 32 SYMMETRY TYPE = 1 1 3 4 1 4 5 33 SYMMETRY TYPE = 1 1 3 4 1 3 6 34 SYMMETRY TYPE = 1 1 2 5 2 3 5 35 SYMMETRY TYPE = 1 1 2 4 2 4 5 36 SYMMETRY TYPE = 1 1 2 4 2 3 6 37 SYMMETRY TYPE = 1 1 2 5 1 4 5 38 SYMMETRY TYPE = 1 1 2 5 1 3 6 39 SYMMETRY TYPE = 1 1 2 4 1 4 6 40 SYMMETRY TYPE = 1 1 2 6 1 2 6 41 SYMMETRY TYPE = 1 1 2 3 3 4 5 42 SYMMETRY TYPE = 1 1 2 3 2 4 6 43 SYMMETRY TYPE = 1 1 2 3 1 5 6 44 SYMMETRY TYPE = 1 2 3 4 2 3 5 45 SYMMETRY TYPE = 1 1 3 5 2 3 5 46 SYMMETRY TYPE = 1 1 3 4 2 4 5 47 SYMMETRY TYPE = 1 1 3 4 2 3 6 48 SYMMETRY TYPE = 1 1 3 5 1 4 5 49 SYMMETRY TYPE = 1 1 3 5 1 3 6 50 SYMMETRY TYPE = 1 1 3 4 1 4 6 51 SYMMETRY TYPE = 1 1 2 5 2 4 5 52 SYMMETRY TYPE = 1 1 2 5 2 3 6 53 SYMMETRY TYPE = 1 1 2 4 3 4 5 54 SYMMETRY TYPE = 1 1 2 4 2 4 6 55 SYMMETRY TYPE = 1 1 2 5 1 4 6 56 SYMMETRY TYPE = 1 1 2 6 1 3 6 57 SYMMETRY TYPE = 1 1 2 4 1 5 6 58 SYMMETRY TYPE = 1 1 2 3 3 4 6 59 SYMMETRY TYPE = 1 1 2 3 2 5 6 60 SYMMETRY TYPE = 1 2 3 5 2 3 5 61 SYMMETRY TYPE = 1 2 3 4 2 4 5 62 SYMMETRY TYPE = 1 2 3 4 2 3 6 63 SYMMETRY TYPE = 1 1 3 5 2 4 5 64 SYMMETRY TYPE = 1 1 3 5 2 3 6 65 SYMMETRY TYPE = 1 1 3 4 3 4 5 66 SYMMETRY TYPE = 1 1 3 4 2 4 6 67 SYMMETRY TYPE = 1 1 4 5 1 4 5 68 SYMMETRY TYPE = 1 1 3 5 1 4 6 69 SYMMETRY TYPE = 1 1 3 6 1 3 6 70 SYMMETRY TYPE = 1 1 3 4 1 5 6 71 SYMMETRY TYPE = 1 1 2 5 3 4 5 72 SYMMETRY TYPE = 1 1 2 5 2 4 6 73 SYMMETRY TYPE = 1 1 2 6 2 3 6 74 SYMMETRY TYPE = 1 1 2 4 3 4 6 75 SYMMETRY TYPE = 1 1 2 4 2 5 6 76 SYMMETRY TYPE = 1 1 2 6 1 4 6 77 SYMMETRY TYPE = 1 1 2 5 1 5 6 78 SYMMETRY TYPE = 1 1 2 3 3 5 6 79 SYMMETRY TYPE = 1 2 3 5 2 4 5 80 SYMMETRY TYPE = 1 2 3 5 2 3 6 81 SYMMETRY TYPE = 1 2 3 4 3 4 5 82 SYMMETRY TYPE = 1 2 3 4 2 4 6 83 SYMMETRY TYPE = 1 1 4 5 2 4 5 84 SYMMETRY TYPE = 1 1 3 5 3 4 5 85 SYMMETRY TYPE = 1 1 3 5 2 4 6 86 SYMMETRY TYPE = 1 1 3 6 2 3 6 87 SYMMETRY TYPE = 1 1 3 4 3 4 6 88 SYMMETRY TYPE = 1 1 3 4 2 5 6 89 SYMMETRY TYPE = 1 1 4 5 1 4 6 90 SYMMETRY TYPE = 1 1 3 6 1 4 6 91 SYMMETRY TYPE = 1 1 3 5 1 5 6 92 SYMMETRY TYPE = 1 1 2 5 3 4 6 93 SYMMETRY TYPE = 1 1 2 6 2 4 6 94 SYMMETRY TYPE = 1 1 2 5 2 5 6 95 SYMMETRY TYPE = 1 1 2 4 3 5 6 96 SYMMETRY TYPE = 1 1 2 6 1 5 6 97 SYMMETRY TYPE = 1 1 2 3 4 5 6 98 SYMMETRY TYPE = 1 2 4 5 2 4 5 99 SYMMETRY TYPE = 1 2 3 5 3 4 5 100 SYMMETRY TYPE = 1 2 3 5 2 4 6 101 SYMMETRY TYPE = 1 2 3 6 2 3 6 102 SYMMETRY TYPE = 1 2 3 4 3 4 6 103 SYMMETRY TYPE = 1 2 3 4 2 5 6 104 SYMMETRY TYPE = 1 1 4 5 3 4 5 105 SYMMETRY TYPE = 1 1 4 5 2 4 6 106 SYMMETRY TYPE = 1 1 3 5 3 4 6 107 SYMMETRY TYPE = 1 1 3 6 2 4 6 108 SYMMETRY TYPE = 1 1 3 5 2 5 6 109 SYMMETRY TYPE = 1 1 3 4 3 5 6 110 SYMMETRY TYPE = 1 1 4 6 1 4 6 111 SYMMETRY TYPE = 1 1 4 5 1 5 6 112 SYMMETRY TYPE = 1 1 3 6 1 5 6 113 SYMMETRY TYPE = 1 1 2 6 3 4 6 114 SYMMETRY TYPE = 1 1 2 5 3 5 6 115 SYMMETRY TYPE = 1 1 2 6 2 5 6 116 SYMMETRY TYPE = 1 1 2 4 4 5 6 117 SYMMETRY TYPE = 1 2 4 5 3 4 5 118 SYMMETRY TYPE = 1 2 4 5 2 4 6 119 SYMMETRY TYPE = 1 2 3 5 3 4 6 120 SYMMETRY TYPE = 1 2 3 6 2 4 6 121 SYMMETRY TYPE = 1 2 3 5 2 5 6 122 SYMMETRY TYPE = 1 2 3 4 3 5 6 123 SYMMETRY TYPE = 1 1 4 5 3 4 6 124 SYMMETRY TYPE = 1 1 4 6 2 4 6 125 SYMMETRY TYPE = 1 1 4 5 2 5 6 126 SYMMETRY TYPE = 1 1 3 6 3 4 6 127 SYMMETRY TYPE = 1 1 3 5 3 5 6 128 SYMMETRY TYPE = 1 1 3 6 2 5 6 129 SYMMETRY TYPE = 1 1 3 4 4 5 6 130 SYMMETRY TYPE = 1 1 4 6 1 5 6 131 SYMMETRY TYPE = 1 1 2 6 3 5 6 132 SYMMETRY TYPE = 1 1 2 5 4 5 6 133 SYMMETRY TYPE = 1 3 4 5 3 4 5 134 SYMMETRY TYPE = 1 2 4 5 3 4 6 135 SYMMETRY TYPE = 1 2 4 6 2 4 6 136 SYMMETRY TYPE = 1 2 4 5 2 5 6 137 SYMMETRY TYPE = 1 2 3 6 3 4 6 138 SYMMETRY TYPE = 1 2 3 5 3 5 6 139 SYMMETRY TYPE = 1 2 3 6 2 5 6 140 SYMMETRY TYPE = 1 2 3 4 4 5 6 141 SYMMETRY TYPE = 1 1 4 6 3 4 6 142 SYMMETRY TYPE = 1 1 4 5 3 5 6 143 SYMMETRY TYPE = 1 1 4 6 2 5 6 144 SYMMETRY TYPE = 1 1 3 6 3 5 6 145 SYMMETRY TYPE = 1 1 3 5 4 5 6 146 SYMMETRY TYPE = 1 1 5 6 1 5 6 147 SYMMETRY TYPE = 1 1 2 6 4 5 6 148 SYMMETRY TYPE = 1 3 4 5 3 4 6 149 SYMMETRY TYPE = 1 2 4 6 3 4 6 150 SYMMETRY TYPE = 1 2 4 5 3 5 6 151 SYMMETRY TYPE = 1 2 4 6 2 5 6 152 SYMMETRY TYPE = 1 2 3 6 3 5 6 153 SYMMETRY TYPE = 1 2 3 5 4 5 6 154 SYMMETRY TYPE = 1 1 4 6 3 5 6 155 SYMMETRY TYPE = 1 1 4 5 4 5 6 156 SYMMETRY TYPE = 1 1 5 6 2 5 6 157 SYMMETRY TYPE = 1 1 3 6 4 5 6 158 SYMMETRY TYPE = 1 3 4 6 3 4 6 159 SYMMETRY TYPE = 1 3 4 5 3 5 6 160 SYMMETRY TYPE = 1 2 4 6 3 5 6 161 SYMMETRY TYPE = 1 2 4 5 4 5 6 162 SYMMETRY TYPE = 1 2 5 6 2 5 6 163 SYMMETRY TYPE = 1 2 3 6 4 5 6 164 SYMMETRY TYPE = 1 1 5 6 3 5 6 165 SYMMETRY TYPE = 1 1 4 6 4 5 6 166 SYMMETRY TYPE = 1 3 4 6 3 5 6 167 SYMMETRY TYPE = 1 3 4 5 4 5 6 168 SYMMETRY TYPE = 1 2 5 6 3 5 6 169 SYMMETRY TYPE = 1 2 4 6 4 5 6 170 SYMMETRY TYPE = 1 1 5 6 4 5 6 171 SYMMETRY TYPE = 1 3 5 6 3 5 6 172 SYMMETRY TYPE = 1 3 4 6 4 5 6 173 SYMMETRY TYPE = 1 2 5 6 4 5 6 174 SYMMETRY TYPE = 1 3 5 6 4 5 6 175 SYMMETRY TYPE = 1 4 5 6 4 5 6 NO OF BASIS FUNCTIONS = 175 NO TO BE DELETED = 0 CI Matrix Elements calculated here NO. OF CONFIGURATIONS IN REFERENCE SPACE = 1 SECONDARY SPACE = 175 TERTIARY SPACE = 175 NO. OF ORBITALS = 6 NO. OF ELECTRONS = 6 NO. OF WEIGHTS = 19 REFERENCE STATE CONFIGURATIONS ARE: 0 NO. OF CORE ORBITALS = 0 OPTION: NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED Len28= 94017 LenMCI= 51962. Leave Link 405 at Wed Apr 1 17:32:39 2009, MaxMem= 157286400 cpu: 1.7 (Enter /apps/gaussian/g03_e01/g03/l510.exe) MCSCF will prepare Gradient Dif. and Deriv. Cps. Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-06 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic 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 -0.000001 UV -0.000002 TOTAL -230.570350 ITN= 1 MaxIt= 64 E= -230.5703462368 DE=-2.31D+02 Acc= 1.00D-06 Lan= 0 ITN= 2 MaxIt= 64 E= -230.5703434483 DE= 2.79D-06 Acc= 1.00D-06 Lan= 0 ITN= 3 MaxIt= 64 E= -230.5703426371 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 -230.5705280739 ( 135) 0.8542909 ( 40)-0.2481815 ( 93) 0.2261148 ( 149)-0.1525834 ( 107) 0.1487202 ( 158)-0.1418018 ( 140)-0.1134879 ( 113)-0.1071313 ( 75) 0.0921778 ( 74)-0.0879522 ( 124)-0.0754300 ( 175)-0.0670421 ( 98)-0.0660003 ( 163) 0.0585303 ( 136)-0.0519066 ( 56) 0.0503824 ( 69) 0.0426059 ( 131) 0.0400215 ( 160) 0.0396350 ( 43) 0.0390250 ( 165) 0.0350962 ( 126)-0.0344821 ( 35) 0.0337549 ( 24) 0.0303720 ( 87)-0.0299359 ( 95)-0.0295078 ( 29)-0.0294679 ( 130) 0.0271142 ( 109)-0.0253134 ( 101)-0.0245355 ( 62)-0.0243714 ( 170) 0.0234376 ( 14) 0.0232421 ( 150) 0.0216757 ( 94)-0.0214990 ( 133) 0.0212171 ( 76) 0.0210867 ( 162)-0.0210039 ( 134)-0.0205611 ( 146) 0.0205077 ( 115)-0.0205073 ( 3)-0.0202380 ( 155) 0.0199301 ( 117) 0.0195203 ( 27) 0.0193274 ( 51)-0.0181517 ( 114) 0.0175703 ( 15)-0.0174216 ( 141)-0.0172109 ( 128)-0.0169478 ( ( 2) EIGENVALUE -230.5703430313 ( 124) 0.8741181 ( 76)-0.2436238 ( 141) 0.1995369 ( 116)-0.1683910 ( 147) 0.1065426 ( 120) 0.1044422 ( 86)-0.0991827 ( 137)-0.0982401 ( 125)-0.0787000 ( 36) 0.0774887 ( 83)-0.0769024 ( 73) 0.0758384 ( 135) 0.0736960 ( 47)-0.0696094 ( 129)-0.0563511 ( 157) 0.0516937 ( 156)-0.0516695 ( 39)-0.0472347 ( 154) 0.0452942 ( 102)-0.0433104 ( 42) 0.0400864 ( 19)-0.0352654 ( 90)-0.0318480 ( 96) 0.0299097 ( 78) 0.0298076 ( 57)-0.0288636 ( 142)-0.0259296 ( 143) 0.0255312 ( 104)-0.0254277 ( 173) 0.0244446 ( 37) 0.0220693 ( 103) 0.0220300 ( 122)-0.0219159 ( 40)-0.0214329 ( 59)-0.0206341 ( 93) 0.0195690 ( 45) 0.0182464 ( 77) 0.0171719 ( 161) 0.0165987 ( 172)-0.0165193 ( 23) 0.0162108 ( 21) 0.0152256 ( 139)-0.0149802 ( 70)-0.0147858 ( 123)-0.0147425 ( 41)-0.0146200 ( 99) 0.0145523 ( 152) 0.0144379 ( 58)-0.0135365 ( 149)-0.0131908 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.103479D+01 2 0.175182D+00 0.981499D+00 3 -0.256314D-01 0.354164D+00 0.139215D+00 4 0.413058D+00 0.404013D-01 0.548130D-01 0.183237D+01 5 0.328416D-01 -0.170947D-01 0.407443D-03 0.679133D-01 0.933162D-01 6 -0.667128D-01 -0.106838D-02 0.806533D-02 -0.214640D-02 -0.608907D-03 6 6 0.191881D+01 Density Matrix for State 1 1 2 3 4 5 1 0.264301D+00 2 -0.175200D+00 0.183192D+01 3 0.256272D-01 -0.354143D+00 0.151328D+00 4 -0.412940D+00 -0.403987D-01 -0.548109D-01 0.174235D+01 5 -0.328283D-01 0.171025D-01 -0.408951D-03 -0.679432D-01 0.719878D-01 6 0.666822D-01 0.107090D-02 -0.807074D-02 0.214517D-02 0.593151D-03 6 6 0.193810D+01 Final State Averaged Density Matrix 1 2 3 4 5 1 0.649547D+00 2 -0.891129D-05 0.140671D+01 3 -0.207304D-05 0.105309D-04 0.145272D+00 4 0.589575D-04 0.128630D-05 0.104345D-05 0.178736D+01 5 0.664868D-05 0.388451D-05 -0.754039D-06 -0.149352D-04 0.826520D-01 6 -0.153083D-04 0.125761D-05 -0.270457D-05 -0.615050D-06 -0.787787D-05 6 6 0.192846D+01 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 In PrCiAS Ecx terms are ignored for the Tr den 1 In PrCiAS Ecx terms are ignored for the Tr den 2 Ecx terms are ignored for the Tr den 1 Ecx terms are ignored for the Tr den 2 MCSCF converged. Leave Link 510 at Wed Apr 1 17:35:28 2009, MaxMem= 157286400 cpu: 167.3 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 Leave Link 801 at Wed Apr 1 17:35:29 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l1101.exe) Not using compressed storage, NAtomX= 12. Will process 12 centers per pass. Leave Link 1101 at Wed Apr 1 17:35:31 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l1003.exe) Gradient Difference/Derivative Coupling Calculation NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 7 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= -0.0001850 Derivative Coupling -0.0017448495 -0.0011585895 -0.0051462721 0.0717943333 -0.0027431747 0.0028877002 0.0530611906 -0.0011120646 -0.0054126628 -0.0255048969 0.0482325099 0.0058373098 -0.0309155825 -0.0478247535 0.0114897407 -0.0262828155 0.0433653776 -0.0048433565 -0.0358258275 -0.0483104533 -0.0079453706 -0.0016984317 0.0026063522 -0.0001884309 0.0006308960 0.0026728950 0.0091004569 -0.0004806395 0.0008877328 -0.0000783183 -0.0008507963 0.0039392972 0.0016660896 -0.0021825804 -0.0005551290 -0.0073668860 Unscaled Gradient Difference -0.0071356966 0.0209533388 0.0155675010 -0.0505874399 0.0638464793 0.0511191296 0.0452089666 0.0166562591 -0.0146835168 -0.0259472470 -0.0029529769 -0.1138957590 0.0182527259 -0.0035873035 -0.0084666793 0.0009150698 0.0220386103 0.0114590071 0.0018497651 -0.1074107628 0.0605391631 0.0011150049 0.0018535440 -0.0005539109 0.0026126885 0.0001629801 -0.0080899351 -0.0004611885 0.0001449523 0.0000359076 0.0135740916 -0.0125287245 0.0209384881 0.0006032596 0.0008236039 -0.0139693953 Gradient of iOther State 0.0063593898 -0.0194938902 -0.0151892185 0.0573108201 -0.0594716574 -0.0468348719 -0.0338893136 -0.0156284645 0.0127210798 0.0203561702 0.0099702308 0.1063236167 -0.0214822848 -0.0036761107 0.0094798846 -0.0048191172 -0.0140014190 -0.0113362362 -0.0070440460 0.0920872645 -0.0571403102 -0.0012179262 -0.0012872505 0.0004710360 -0.0023879687 0.0002758117 0.0088145118 0.0003205581 -0.0000147482 0.0000091503 -0.0126200207 0.0121562356 -0.0191429131 -0.0008862610 -0.0009160019 0.0118242708 Gradient of iVec State. -0.0007763068 0.0014594485 0.0003782825 0.0067233802 0.0043748219 0.0042842576 0.0113196530 0.0010277946 -0.0019624370 -0.0055910768 0.0070172539 -0.0075721423 -0.0032295588 -0.0072634143 0.0010132053 -0.0039040474 0.0080371913 0.0001227709 -0.0051942809 -0.0153234983 0.0033988528 -0.0001029213 0.0005662935 -0.0000828750 0.0002247198 0.0004387918 0.0007245767 -0.0001406304 0.0001302041 0.0000450579 0.0009540709 -0.0003724890 0.0017955751 -0.0002830014 -0.0000923980 -0.0021451246 The angle between DerCp and UGrDif has cos= 0.119 and it is: 1.451 rad or : 83.14 degrees. The length**2 of DerCp is:0.0209 and GrDif is:0.0435 But the length of DerCp is:0.1445 and GrDif is:0.2085 ------------------ Projection to constraints complement------------- Angle of DerCp (L=0.1445) and UGrDif(L=0.2085) is 83.14 degs Angle of Force (L=0.0280) and UGrDif(L=0.2085) is 49.37 degs Angle of Force (L=0.0280) and DerCp (L=0.1445) is 33.78 degs Angle of UGrDif(L=0.2085) and DerCp (L=0.1445) is 83.14 degs Angle of UGrDif(L=0.2085) and Force (L=0.0004) is 90.00 degs Angle of Dercpl(L=0.1445) and Force (L=0.0004) is 90.00 degs Projected Gradient of iVec State. 0.0000186004 0.0000555001 -0.0000302280 -0.0001037426 -0.0000196746 0.0000129606 0.0000633758 -0.0000599407 -0.0000568942 0.0001365291 0.0000973276 0.0001274557 -0.0000242185 0.0000879051 -0.0000515035 -0.0000810601 -0.0000411864 -0.0000216712 -0.0000285057 -0.0000936574 0.0000233453 0.0000647332 0.0000409913 -0.0000133241 -0.0000651503 0.0000307518 -0.0000146699 -0.0000347830 -0.0000121448 0.0000539549 0.0000594003 -0.0000137463 -0.0000255173 -0.0000051785 -0.0000721257 -0.0000039084 Projected Ivec Gradient: RMS= 0.00006 MAX= 0.00014 SCoeff= 1.7751069957394687E-003 Scaled Projected Gradient of iVec State. 0.0000059338 0.0000926945 -0.0000025940 -0.0001935407 0.0000936597 0.0001037026 0.0001436265 -0.0000303741 -0.0000829590 0.0000904699 0.0000920858 -0.0000747214 0.0000081820 0.0000815372 -0.0000665328 -0.0000794357 -0.0000020655 -0.0000013302 -0.0000252222 -0.0002843230 0.0001308088 0.0000667124 0.0000442816 -0.0000143074 -0.0000605125 0.0000310411 -0.0000290304 -0.0000356017 -0.0000118875 0.0000540186 0.0000834957 -0.0000359861 0.0000116508 -0.0000041077 -0.0000706637 -0.0000287055 Leave Link 1003 at Wed Apr 1 17:36:22 2009, MaxMem= 157286400 cpu: 49.5 (Enter /apps/gaussian/g03_e01/g03/l716.exe) ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000005934 -0.000092694 0.000002594 2 6 0.000193541 -0.000093660 -0.000103703 3 6 -0.000143627 0.000030374 0.000082959 4 6 -0.000090470 -0.000092086 0.000074721 5 6 -0.000008182 -0.000081537 0.000066533 6 6 0.000079436 0.000002066 0.000001330 7 6 0.000025222 0.000284323 -0.000130809 8 1 -0.000066712 -0.000044282 0.000014307 9 1 0.000060512 -0.000031041 0.000029030 10 1 0.000035602 0.000011888 -0.000054019 11 1 -0.000083496 0.000035986 -0.000011651 12 1 0.000004108 0.000070664 0.000028706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284323 RMS 0.000085471 Leave Link 716 at Wed Apr 1 17:36:24 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000217761 RMS 0.000075347 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 1 2 3 4 5 6 Eigenvalues --- 0.01067 0.01156 0.01454 0.01534 0.01734 Eigenvalues --- 0.01925 0.02619 0.03551 0.06657 0.13287 Eigenvalues --- 0.15624 0.15848 0.15942 0.15978 0.16041 Eigenvalues --- 0.16605 0.21272 0.28716 0.30908 0.32915 Eigenvalues --- 0.34747 0.35312 0.35331 0.35596 0.35736 Eigenvalues --- 0.35912 0.37131 0.41689 0.44028 0.52028 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= 62.87 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047715 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03556 -0.00007 0.00000 -0.00013 -0.00013 2.03543 R2 2.74820 -0.00016 0.00000 -0.00032 -0.00032 2.74788 R3 2.77101 -0.00001 0.00000 -0.00005 -0.00005 2.77096 R4 2.63595 -0.00022 0.00000 -0.00033 -0.00033 2.63562 R5 2.77100 0.00002 0.00000 -0.00004 -0.00004 2.77096 R6 2.02946 -0.00007 0.00000 -0.00015 -0.00015 2.02931 R7 2.74828 -0.00020 0.00000 -0.00051 -0.00051 2.74777 R8 2.03258 -0.00008 0.00000 -0.00016 -0.00016 2.03242 R9 2.63588 -0.00016 0.00000 -0.00017 -0.00017 2.63571 R10 2.02946 -0.00007 0.00000 -0.00015 -0.00015 2.02931 R11 2.02951 -0.00005 0.00000 -0.00007 -0.00007 2.02944 R12 2.03556 -0.00007 0.00000 -0.00012 -0.00012 2.03544 A1 2.09216 0.00002 0.00000 0.00027 0.00027 2.09242 A2 2.08259 0.00000 0.00000 0.00002 0.00002 2.08261 A3 2.10459 -0.00002 0.00000 -0.00036 -0.00036 2.10423 A4 2.01735 0.00002 0.00000 -0.00018 -0.00018 2.01717 A5 2.15825 -0.00001 0.00000 0.00021 0.00021 2.15845 A6 2.10564 -0.00002 0.00000 -0.00005 -0.00005 2.10559 A7 1.45310 -0.00017 0.00000 -0.00055 -0.00055 1.45255 A8 2.09022 0.00000 0.00000 0.00035 0.00035 2.09057 A9 2.09024 0.00000 0.00000 0.00029 0.00029 2.09053 A10 2.01727 0.00003 0.00000 0.00003 0.00003 2.01729 A11 2.10567 -0.00002 0.00000 -0.00013 -0.00013 2.10554 A12 2.15829 -0.00001 0.00000 0.00010 0.00010 2.15839 A13 1.97174 -0.00010 0.00000 -0.00019 -0.00019 1.97156 A14 2.15494 0.00004 0.00000 0.00004 0.00004 2.15499 A15 2.15492 0.00005 0.00000 0.00010 0.00010 2.15502 A16 2.10465 -0.00001 0.00000 -0.00049 -0.00049 2.10416 A17 2.08259 -0.00001 0.00000 0.00002 0.00002 2.08261 A18 2.09213 0.00002 0.00000 0.00032 0.00032 2.09245 D1 -1.98759 0.00007 0.00000 -0.00021 -0.00021 -1.98780 D2 0.11629 -0.00002 0.00000 -0.00013 -0.00013 0.11615 D3 1.24877 0.00012 0.00000 0.00066 0.00066 1.24943 D4 -2.93053 0.00003 0.00000 0.00074 0.00074 -2.92979 D5 2.50612 -0.00004 0.00000 0.00074 0.00074 2.50686 D6 -0.57063 -0.00002 0.00000 0.00071 0.00071 -0.56992 D7 -0.72973 -0.00009 0.00000 -0.00011 -0.00011 -0.72984 D8 2.47671 -0.00007 0.00000 -0.00014 -0.00014 2.47656 D9 0.12212 0.00003 0.00000 -0.00054 -0.00054 0.12158 D10 -3.07793 -0.00003 0.00000 -0.00140 -0.00140 -3.07933 D11 -2.95260 0.00006 0.00000 -0.00015 -0.00015 -2.95274 D12 0.13054 -0.00001 0.00000 -0.00101 -0.00101 0.12953 D13 0.72918 0.00011 0.00000 0.00145 0.00145 0.73063 D14 -2.50629 0.00004 0.00000 -0.00033 -0.00033 -2.50662 D15 -2.47711 0.00009 0.00000 0.00108 0.00108 -2.47603 D16 0.57060 0.00002 0.00000 -0.00070 -0.00070 0.56990 D17 -1.24846 -0.00014 0.00000 -0.00142 -0.00142 -1.24988 D18 1.98752 -0.00007 0.00000 0.00039 0.00039 1.98792 D19 2.93086 -0.00005 0.00000 -0.00155 -0.00155 2.92931 D20 -0.11634 0.00002 0.00000 0.00026 0.00026 -0.11608 D21 -0.12191 -0.00003 0.00000 0.00003 0.00003 -0.12188 D22 3.07814 0.00003 0.00000 0.00089 0.00089 3.07903 D23 2.95265 -0.00005 0.00000 0.00006 0.00006 2.95271 D24 -0.13049 0.00001 0.00000 0.00092 0.00092 -0.12957 Item Value Threshold Converged? Maximum Force 0.000218 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.001376 0.001800 YES RMS Displacement 0.000477 0.001200 YES Predicted change in Energy=-5.264765D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0772 -DE/DX = -0.0001 ! ! R2 R(2,4) 1.4543 -DE/DX = -0.0002 ! ! R3 R(2,5) 1.4664 -DE/DX = 0.0 ! ! R4 R(3,6) 1.3949 -DE/DX = -0.0002 ! ! R5 R(3,7) 1.4664 -DE/DX = 0.0 ! ! R6 R(3,12) 1.0739 -DE/DX = -0.0001 ! ! R7 R(4,7) 1.4543 -DE/DX = -0.0002 ! ! R8 R(4,8) 1.0756 -DE/DX = -0.0001 ! ! R9 R(5,6) 1.3948 -DE/DX = -0.0002 ! ! R10 R(5,9) 1.0739 -DE/DX = -0.0001 ! ! R11 R(6,10) 1.074 -DE/DX = 0.0 ! ! R12 R(7,11) 1.0772 -DE/DX = -0.0001 ! ! A1 A(1,2,4) 119.8717 -DE/DX = 0.0 ! ! A2 A(1,2,5) 119.3237 -DE/DX = 0.0 ! ! A3 A(4,2,5) 120.5843 -DE/DX = 0.0 ! ! A4 A(6,3,7) 115.5856 -DE/DX = 0.0 ! ! A5 A(6,3,12) 123.6584 -DE/DX = 0.0 ! ! A6 A(7,3,12) 120.6441 -DE/DX = 0.0 ! ! A7 A(2,4,7) 83.2566 -DE/DX = -0.0002 ! ! A8 A(2,4,8) 119.7609 -DE/DX = 0.0 ! ! A9 A(7,4,8) 119.7619 -DE/DX = 0.0 ! ! A10 A(2,5,6) 115.5809 -DE/DX = 0.0 ! ! A11 A(2,5,9) 120.6459 -DE/DX = 0.0 ! ! A12 A(6,5,9) 123.6608 -DE/DX = 0.0 ! ! A13 A(3,6,5) 112.9727 -DE/DX = -0.0001 ! ! A14 A(3,6,10) 123.4691 -DE/DX = 0.0 ! ! A15 A(5,6,10) 123.468 -DE/DX = 0.0 ! ! A16 A(3,7,4) 120.5876 -DE/DX = 0.0 ! ! A17 A(3,7,11) 119.3238 -DE/DX = 0.0 ! ! A18 A(4,7,11) 119.87 -DE/DX = 0.0 ! ! D1 D(1,2,4,7) -113.8807 -DE/DX = 0.0001 ! ! D2 D(1,2,4,8) 6.6627 -DE/DX = 0.0 ! ! D3 D(5,2,4,7) 71.5493 -DE/DX = 0.0001 ! ! D4 D(5,2,4,8) -167.9073 -DE/DX = 0.0 ! ! D5 D(1,2,5,6) 143.5898 -DE/DX = 0.0 ! ! D6 D(1,2,5,9) -32.6945 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) -41.8107 -DE/DX = -0.0001 ! ! D8 D(4,2,5,9) 141.9049 -DE/DX = -0.0001 ! ! D9 D(7,3,6,5) 6.9969 -DE/DX = 0.0 ! ! D10 D(7,3,6,10) -176.3524 -DE/DX = 0.0 ! ! D11 D(12,3,6,5) -169.1713 -DE/DX = 0.0001 ! ! D12 D(12,3,6,10) 7.4795 -DE/DX = 0.0 ! ! D13 D(6,3,7,4) 41.779 -DE/DX = 0.0001 ! ! D14 D(6,3,7,11) -143.5999 -DE/DX = 0.0 ! ! D15 D(12,3,7,4) -141.9279 -DE/DX = 0.0001 ! ! D16 D(12,3,7,11) 32.6931 -DE/DX = 0.0 ! ! D17 D(2,4,7,3) -71.5317 -DE/DX = -0.0001 ! ! D18 D(2,4,7,11) 113.8766 -DE/DX = -0.0001 ! ! D19 D(8,4,7,3) 167.926 -DE/DX = 0.0 ! ! D20 D(8,4,7,11) -6.6657 -DE/DX = 0.0 ! ! D21 D(2,5,6,3) -6.9847 -DE/DX = 0.0 ! ! D22 D(2,5,6,10) 176.3645 -DE/DX = 0.0 ! ! D23 D(9,5,6,3) 169.1744 -DE/DX = -0.0001 ! ! D24 D(9,5,6,10) -7.4763 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 11 0.043 Angstoms. Leave Link 103 at Wed Apr 1 17:36:25 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.319078 1.966089 -1.000563 2 6 0 0.135657 1.180314 -0.286969 3 6 0 -0.057305 -1.371640 0.020048 4 6 0 1.198682 0.752459 0.608500 5 6 0 -1.219120 0.636137 -0.150387 6 6 0 -1.295466 -0.734121 0.098932 7 6 0 1.100813 -0.487519 -0.145119 8 1 0 2.128665 1.292453 0.629601 9 1 0 -2.078395 1.262750 -0.299902 10 1 0 -2.218705 -1.253264 0.276505 11 1 0 1.922656 -0.804900 -0.764911 12 1 0 0.063440 -2.438757 0.014265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.077174 0.000000 3 C 3.510520 2.577588 0.000000 4 C 2.199019 1.454285 2.536844 0.000000 5 C 2.204002 1.466357 2.325947 2.536770 0.000000 6 C 3.332683 2.421176 1.394882 2.947940 1.394846 7 C 2.713501 1.932178 1.466352 1.454327 2.577735 8 H 2.527019 2.196532 3.499630 1.075596 3.499541 9 H 2.594896 2.215624 3.335744 3.438724 1.073943 10 H 4.293656 3.432612 2.179779 3.976390 2.179735 11 H 3.210200 2.713461 2.203997 2.199038 3.510696 12 H 4.527461 3.632304 1.073942 3.438859 3.335722 6 7 8 9 10 6 C 0.000000 7 C 2.421265 0.000000 8 H 4.014135 2.196582 0.000000 9 H 2.181637 3.632459 4.308620 0.000000 10 H 1.073970 3.432686 5.050245 2.585006 0.000000 11 H 3.332798 1.077172 2.527052 4.527673 4.293769 12 H 2.181646 2.215599 4.308796 4.288043 2.585024 11 12 11 H 0.000000 12 H 2.594858 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): 6.5687215 4.9400463 3.0815302 Leave Link 202 at Wed Apr 1 17:36:27 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=3. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- 0.00000 0.00000 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35 2PX 0.70096 36 2PY 0.69345 37 2PZ 0.58403 38 3S 0.62978 39 3PX 0.25719 40 3PY 0.23571 41 3PZ 0.33793 42 4XX 0.02268 43 4YY 0.01285 44 4ZZ -0.00041 45 4XY 0.01298 46 4XZ 0.00752 47 4YZ 0.00987 48 5 C 1S 1.99649 49 2S 0.65800 50 2PX 0.69267 51 2PY 0.72140 52 2PZ 0.54771 53 3S 0.50341 54 3PX 0.25565 55 3PY 0.24741 56 3PZ 0.41898 57 4XX 0.02718 58 4YY 0.02322 59 4ZZ -0.01599 60 4XY 0.01628 61 4XZ 0.00378 62 4YZ 0.00580 63 6 C 1S 1.99656 64 2S 0.66781 65 2PX 0.72847 66 2PY 0.72775 67 2PZ 0.57273 68 3S 0.49702 69 3PX 0.29552 70 3PY 0.22454 71 3PZ 0.45160 72 4XX 0.02945 73 4YY 0.02023 74 4ZZ -0.01684 75 4XY 0.01554 76 4XZ 0.00479 77 4YZ 0.00662 78 7 C 1S 1.99679 79 2S 0.65808 80 2PX 0.69588 81 2PY 0.62198 82 2PZ 0.64254 83 3S 0.58061 84 3PX 0.35876 85 3PY 0.23132 86 3PZ 0.41251 87 4XX 0.01972 88 4YY 0.01451 89 4ZZ -0.00148 90 4XY 0.01331 91 4XZ 0.00994 92 4YZ 0.00956 93 8 H 1S 0.52826 94 2S 0.29792 95 9 H 1S 0.52589 96 2S 0.28127 97 10 H 1S 0.52844 98 2S 0.27757 99 11 H 1S 0.52550 100 2S 0.27747 101 12 H 1S 0.52570 102 2S 0.28123 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.480596 0.382041 0.001498 -0.033758 -0.029678 0.002455 2 C 0.382041 5.304726 -0.049242 0.290530 0.401333 -0.066497 3 C 0.001498 -0.049242 5.009856 -0.046822 -0.070296 0.542251 4 C -0.033758 0.290530 -0.046822 5.332340 -0.051386 0.001336 5 C -0.029678 0.401333 -0.070296 -0.051386 5.006679 0.522983 6 C 0.002455 -0.066497 0.542251 0.001336 0.522983 4.960383 7 C 0.003073 0.098552 0.383266 0.308295 -0.045099 -0.065655 8 H -0.002903 -0.040749 0.003054 0.392489 0.003068 -0.000229 9 H -0.000944 -0.035238 0.003019 0.001856 0.390537 -0.030031 10 H -0.000095 0.003690 -0.030743 -0.000337 -0.030716 0.382211 11 H -0.000962 0.004874 -0.030364 -0.035676 0.001494 0.002380 12 H 0.000001 0.001211 0.390286 0.001762 0.003068 -0.029783 7 8 9 10 11 12 1 H 0.003073 -0.002903 -0.000944 -0.000095 -0.000962 0.000001 2 C 0.098552 -0.040749 -0.035238 0.003690 0.004874 0.001211 3 C 0.383266 0.003054 0.003019 -0.030743 -0.030364 0.390286 4 C 0.308295 0.392489 0.001856 -0.000337 -0.035676 0.001762 5 C -0.045099 0.003068 0.390537 -0.030716 0.001494 0.003068 6 C -0.065655 -0.000229 -0.030031 0.382211 0.002380 -0.029783 7 C 5.270029 -0.039901 0.001125 0.003687 0.381684 -0.035036 8 H -0.039901 0.514465 -0.000029 0.000007 -0.003073 -0.000027 9 H 0.001125 -0.000029 0.477730 -0.000759 0.000003 -0.000107 10 H 0.003687 0.000007 -0.000759 0.479908 -0.000094 -0.000754 11 H 0.381684 -0.003073 0.000003 -0.000094 0.483571 -0.000873 12 H -0.035036 -0.000027 -0.000107 -0.000754 -0.000873 0.477185 Mulliken atomic charges: 1 1 H 0.198676 2 C -0.295231 3 C -0.105764 4 C -0.160629 5 C -0.101987 6 C -0.221805 7 C -0.264022 8 H 0.173828 9 H 0.192837 10 H 0.193994 11 H 0.197037 12 H 0.193067 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C -0.096555 3 C 0.087303 4 C 0.013199 5 C 0.090850 6 C -0.027811 7 C -0.066985 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 446.1485 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0937 Y= -0.2856 Z= -0.9595 Tot= 1.0054 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.5887 YY= -32.8892 ZZ= -38.9089 XY= -0.2619 XZ= -1.1578 YZ= -1.1911 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2069 YY= 1.9064 ZZ= -4.1133 XY= -0.2619 XZ= -1.1578 YZ= -1.1911 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4887 YYY= -3.6521 ZZZ= -1.6592 XYY= 0.3654 XXY= 1.3063 XXZ= -1.1080 XZZ= 1.1808 YZZ= 0.8688 YYZ= -2.6516 XYZ= 1.7520 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -270.2767 YYYY= -242.3429 ZZZZ= -69.4967 XXXY= -12.9335 XXXZ= -11.3783 YYYX= -15.8628 YYYZ= -2.6581 ZZZX= -10.7051 ZZZY= 1.0776 XXYY= -83.8786 XXZZ= -62.7565 YYZZ= -55.0264 XXYZ= 1.1919 YYXZ= -3.9129 ZZXY= -6.6545 N-N= 2.037736596700D+02 E-N=-1.888875208819D+03 KE= 4.608807326338D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O 0.00000 16.00912 2 O 0.00000 16.00457 3 O 0.00000 15.99252 4 O 0.00000 16.00864 5 O 0.00000 16.01239 6 O 0.00000 16.00251 7 O 0.00000 1.39074 8 O 0.00000 1.52777 9 O 0.00000 1.50738 10 O 0.00000 1.39411 11 O 0.00000 1.37094 12 O 0.00000 1.24605 13 O 0.00000 0.93421 14 O 0.00000 1.13230 15 O 0.00000 1.28095 16 O 0.00000 1.32775 17 O 0.00000 1.31125 18 O 0.00000 1.33293 19 O 0.00000 1.36032 20 O 0.00000 1.22812 21 O 0.00000 1.79184 22 V 0.00000 1.13485 23 V 0.00000 1.85419 24 V 0.00000 0.93164 25 V 0.00000 0.81531 26 V 0.00000 1.02148 27 V 0.00000 1.27442 28 V 0.00000 1.32324 29 V 0.00000 1.42661 30 V 0.00000 2.51782 31 V 0.00000 2.58053 32 V 0.00000 1.25228 33 V 0.00000 1.56395 34 V 0.00000 1.33170 35 V 0.00000 0.80245 36 V 0.00000 0.96223 37 V 0.00000 2.67819 38 V 0.00000 2.22728 39 V 0.00000 2.55971 40 V 0.00000 2.21579 41 V 0.00000 1.92970 42 V 0.00000 2.36943 43 V 0.00000 2.70433 44 V 0.00000 2.19458 45 V 0.00000 2.04467 46 V 0.00000 2.48976 47 V 0.00000 2.29048 48 V 0.00000 1.57624 49 V 0.00000 2.75470 50 V 0.00000 2.78417 51 V 0.00000 2.41430 52 V 0.00000 2.82625 53 V 0.00000 2.29255 54 V 0.00000 2.14660 55 V 0.00000 2.00428 56 V 0.00000 2.51752 57 V 0.00000 2.27723 58 V 0.00000 2.54720 59 V 0.00000 2.66662 60 V 0.00000 2.41405 61 V 0.00000 2.23376 62 V 0.00000 1.92293 63 V 0.00000 2.24021 64 V 0.00000 1.16948 65 V 0.00000 0.86479 66 V 0.00000 1.07480 67 V 0.00000 3.40109 68 V 0.00000 4.71119 69 V 0.00000 10.27336 70 V 0.00000 3.43833 71 V 0.00000 3.95346 72 V 0.00000 2.63297 73 V 0.00000 3.79683 74 V 0.00000 3.35785 75 V 0.00000 3.11630 76 V 0.00000 2.61060 77 V 0.00000 10.21261 78 V 0.00000 2.63420 79 V 0.00000 3.23019 80 V 0.00000 10.36512 81 V 0.00000 10.16197 82 V 0.00000 3.63174 83 V 0.00000 3.81707 84 V 0.00000 3.41437 85 V 0.00000 2.78609 86 V 0.00000 3.50469 87 V 0.00000 4.81636 88 V 0.00000 4.38343 89 V 0.00000 3.34024 90 V 0.00000 4.32801 91 V 0.00000 3.60601 92 V 0.00000 10.13698 93 V 0.00000 4.22056 94 V 0.00000 4.16117 95 V 0.00000 3.28166 96 V 0.00000 10.17447 97 V 0.00000 4.52694 98 V 0.00000 2.82488 99 V 0.00000 4.15345 100 V 0.00000 3.21704 101 V 0.00000 3.20135 102 V 0.00000 3.66369 Total kinetic energy from orbitals= 2.323328614735D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Apr 1 17:36:28 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l9999.exe) 1\1\GINC-CX1-3-2-2\FOpt\CASSCF\6-31G(d)\C6H6\ALASORO\01-Apr-2009\0\\#p CAS(6,6,nroot=2,stateaverage)/6-31G(d) Guess=read Geom=check Opt=coni cal Pop=Full Nosymm scfcon=6\\S0/S1 Benzene Conical Intersection\\0,1\ H,0.3190779764,1.9660894466,-1.0005629678\C,0.1356574389,1.1803135057, -0.2869689521\C,-0.0573049682,-1.3716402982,0.0200477264\C,1.198681693 4,0.7524590389,0.6085004813\C,-1.2191196453,0.6361369478,-0.1503867824 \C,-1.2954658845,-0.7341209256,0.0989321685\C,1.100812708,-0.487519157 4,-0.1451193841\H,2.1286645585,1.29245256,0.6296010561\H,-2.0783947034 ,1.2627503469,-0.29990193\H,-2.2187052584,-1.2532636884,0.2765047036\H ,1.9226564966,-0.8049004202,-0.7649106387\H,0.0634395882,-2.4387573559 ,0.014264519\\Version=EM64L-G03RevE.01\HF=-230.570343\RMSD=0.000e+00\R MSF=8.547e-05\Thermal=0.\Dipole=-0.036854,-0.1123518,-0.3774842\PG=C01 [X(C6H6)]\\@ THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS, AND HAVE NOT LOVE, I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL. AND THOUGH I HAVE THE GIFT OF PROPHECY, AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, AND HAVE NOT LOVE, I AM NOTHING. AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, AND THOUGH I GIVE MY BODY TO BE BURNED, AND HAVE NOT LOVE IT PROFITETH ME NOTHING. LOVE SUFFERETH LONG, AND IS KIND, LOVE ENVIETH NOT, LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, IS NOT EASILY PROVOKED, THINKETH NO EVIL, REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, BEARETH ALL THINGS, BELIEVETH ALL THINGS, HOPETH ALL THINGS, ENDURETH ALL THINGS. LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, WHETHER THERE BE TONGUES, THEY SHALL CEASE, WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. FOR WE KNOW IN PART, AND WE PROPHESY IN PART. BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART SHALL BE DONE AWAY. WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, I THOUGHT AS A CHILD. BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. BUT THE GREATEST OF THESE IS LOVE. I CORINTHIANS 13 Job cpu time: 0 days 0 hours 23 minutes 51.3 seconds. File lengths (MBytes): RWF= 245 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 03 at Wed Apr 1 17:36:30 2009.