Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Initial command: /apps/gaussian/g03_e01/g03/l1.exe /tmp/pbs.2446742.cx1/Gau-26751.inp -scrdir=/tmp/pbs.2446742.cx1/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 26752. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: EM64L-G03RevE.01 11-Sep-2007 1-Apr-2009 ****************************************** %chk=/work/alasoro/benzene/benz_cas_s1_631g_freq %mem=1200mb ---------------------------------------------------------------------- #p CAS(6,6,nroot=2)/6-31G(d) Guess=read geom=check Pop=Full Nosymm fre q ---------------------------------------------------------------------- 1/10=4,29=2,30=1,38=1/1,3; 2/15=1,40=1/2; 3/5=1,6=6,7=1,16=1,25=1,32=1/1,2,3; 4/5=1,7=6,17=6,18=6/1,5; 5/5=2,17=1000200,28=2,38=6/10; 8/6=4,10=90,11=11/1; 11/31=1,42=1,45=1/1; 10/6=1,28=2,31=1/3; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Leave Link 1 at Wed Apr 1 11:38:22 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l101.exe) ---------- S1 Benzene ---------- Redundant internal coordinates taken from checkpoint file: /work/alasoro/benzene/benz_cas_s1_631g_freq.chk Charge = 0 Multiplicity = 1 H,0,0.0000002232,2.5076779556,-0.0000004779 C,0,-0.0000002399,1.4344491085,0.0000000027 C,0,0.000000228,-1.4344491092,0.0000001911 C,0,1.2422692086,0.7172247143,0.0000000101 C,0,-1.2422694694,0.7172243643,0.0000000563 C,0,-1.2422692079,-0.7172247151,-0.0000000515 C,0,1.2422694716,-0.7172243658,0.0000002676 H,0,2.1717128199,1.2538388494,0.0000002163 H,0,-2.1717128036,1.2538390005,0.0000001307 H,0,-2.1717128478,-1.2538388009,0.0000002179 H,0,2.1717127801,-1.2538390453,-0.000000015 H,0,-0.0000001627,-2.5076779561,-0.0000005482 Recover connectivity data from disk. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 1 12 12 12 12 12 12 1 1 1 AtmWgt= 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 0 0 0 0 0 0 1 1 1 AtZEff= -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 Atom 11 12 IAtWgt= 1 1 AtmWgt= 1.0078250 1.0078250 NucSpn= 1 1 AtZEff= -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 Leave Link 101 at Wed Apr 1 11:38:23 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) 1.0732 calculate D2E/DX2 analytically ! ! R2 R(2,4) 1.4344 calculate D2E/DX2 analytically ! ! R3 R(2,5) 1.4344 calculate D2E/DX2 analytically ! ! R4 R(3,6) 1.4344 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.4344 calculate D2E/DX2 analytically ! ! R6 R(3,12) 1.0732 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.4344 calculate D2E/DX2 analytically ! ! R8 R(4,8) 1.0732 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.4344 calculate D2E/DX2 analytically ! ! R10 R(5,9) 1.0732 calculate D2E/DX2 analytically ! ! R11 R(6,10) 1.0732 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.0732 calculate D2E/DX2 analytically ! ! A1 A(1,2,4) 120.0 calculate D2E/DX2 analytically ! ! A2 A(1,2,5) 120.0 calculate D2E/DX2 analytically ! ! A3 A(4,2,5) 120.0 calculate D2E/DX2 analytically ! ! A4 A(6,3,7) 120.0 calculate D2E/DX2 analytically ! ! A5 A(6,3,12) 120.0 calculate D2E/DX2 analytically ! ! A6 A(7,3,12) 120.0 calculate D2E/DX2 analytically ! ! A7 A(2,4,7) 120.0 calculate D2E/DX2 analytically ! ! A8 A(2,4,8) 120.0 calculate D2E/DX2 analytically ! ! A9 A(7,4,8) 120.0 calculate D2E/DX2 analytically ! ! A10 A(2,5,6) 120.0 calculate D2E/DX2 analytically ! ! A11 A(2,5,9) 120.0 calculate D2E/DX2 analytically ! ! A12 A(6,5,9) 120.0 calculate D2E/DX2 analytically ! ! A13 A(3,6,5) 120.0 calculate D2E/DX2 analytically ! ! A14 A(3,6,10) 120.0 calculate D2E/DX2 analytically ! ! A15 A(5,6,10) 120.0 calculate D2E/DX2 analytically ! ! A16 A(3,7,4) 120.0 calculate D2E/DX2 analytically ! ! A17 A(3,7,11) 120.0 calculate D2E/DX2 analytically ! ! A18 A(4,7,11) 120.0 calculate D2E/DX2 analytically ! ! D1 D(1,2,4,7) -180.0 calculate D2E/DX2 analytically ! ! D2 D(1,2,4,8) 0.0 calculate D2E/DX2 analytically ! ! D3 D(5,2,4,7) 0.0 calculate D2E/DX2 analytically ! ! D4 D(5,2,4,8) -180.0 calculate D2E/DX2 analytically ! ! D5 D(1,2,5,6) 180.0 calculate D2E/DX2 analytically ! ! D6 D(1,2,5,9) 0.0 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 0.0 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,9) 180.0 calculate D2E/DX2 analytically ! ! D9 D(7,3,6,5) 0.0 calculate D2E/DX2 analytically ! ! D10 D(7,3,6,10) -180.0 calculate D2E/DX2 analytically ! ! D11 D(12,3,6,5) -180.0 calculate D2E/DX2 analytically ! ! D12 D(12,3,6,10) 0.0001 calculate D2E/DX2 analytically ! ! D13 D(6,3,7,4) 0.0 calculate D2E/DX2 analytically ! ! D14 D(6,3,7,11) -180.0 calculate D2E/DX2 analytically ! ! D15 D(12,3,7,4) 179.9999 calculate D2E/DX2 analytically ! ! D16 D(12,3,7,11) 0.0 calculate D2E/DX2 analytically ! ! D17 D(2,4,7,3) 0.0 calculate D2E/DX2 analytically ! ! D18 D(2,4,7,11) 180.0 calculate D2E/DX2 analytically ! ! D19 D(8,4,7,3) 180.0 calculate D2E/DX2 analytically ! ! D20 D(8,4,7,11) 0.0 calculate D2E/DX2 analytically ! ! D21 D(2,5,6,3) 0.0 calculate D2E/DX2 analytically ! ! D22 D(2,5,6,10) 180.0 calculate D2E/DX2 analytically ! ! D23 D(9,5,6,3) -180.0 calculate D2E/DX2 analytically ! ! D24 D(9,5,6,10) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Apr 1 11:38:24 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.507678 0.000000 2 6 0 0.000000 1.434449 0.000000 3 6 0 0.000000 -1.434449 0.000000 4 6 0 1.242269 0.717225 0.000000 5 6 0 -1.242269 0.717224 0.000000 6 6 0 -1.242269 -0.717225 0.000000 7 6 0 1.242269 -0.717224 0.000000 8 1 0 2.171713 1.253839 0.000000 9 1 0 -2.171713 1.253839 0.000000 10 1 0 -2.171713 -1.253839 0.000000 11 1 0 2.171713 -1.253839 0.000000 12 1 0 0.000000 -2.507678 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.073229 0.000000 3 C 3.942127 2.868898 0.000000 4 C 2.179210 1.434449 2.484539 0.000000 5 C 2.179210 1.434449 2.484539 2.484539 0.000000 6 C 3.455898 2.484539 1.434449 2.868898 1.434449 7 C 3.455898 2.484539 1.434449 1.434449 2.868898 8 H 2.507678 2.179210 3.455898 1.073229 3.455898 9 H 2.507678 2.179210 3.455898 3.455898 1.073229 10 H 4.343426 3.455898 2.179210 3.942127 2.179210 11 H 4.343426 3.455898 2.179210 2.179210 3.942127 12 H 5.015356 3.942127 1.073229 3.455898 3.455898 6 7 8 9 10 6 C 0.000000 7 C 2.484539 0.000000 8 H 3.942127 2.179210 0.000000 9 H 2.179210 3.942127 4.343426 0.000000 10 H 1.073229 3.455898 5.015356 2.507678 0.000000 11 H 3.455898 1.073229 2.507678 5.015356 4.343426 12 H 2.179210 2.179210 4.343426 4.343426 2.507678 11 12 11 H 0.000000 12 H 2.507678 0.000000 Symmetry turned off by external request. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 Rotational constants (GHZ): 5.4290366 5.4290363 2.7145182 Leave Link 202 at Wed Apr 1 11:38:25 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 199.0154311403 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Apr 1 11:38:27 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 6.659D-04 NBasis= 102 RedAO= F NBF= 102 NBsUse= 102 1.00D-04 NBFU= 102 Leave Link 302 at Wed Apr 1 11:38:28 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 1 11:38:29 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Initial guess read from the checkpoint file: /work/alasoro/benzene/benz_cas_s1_631g_freq.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Wed Apr 1 11:38:30 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 11:38:33 2009, MaxMem= 157286400 cpu: 1.4 (Enter /apps/gaussian/g03_e01/g03/l510.exe) Enter MCSCF program. NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-08 Memory needed for Incore Integrals: 32746539 Memory needed for direct integral evaluation: 15967803 Integrals KEPT IN MEMORY IBUJAK length= 6278253 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic Defining IBUGAM 2ND ORD PT ENERGY CV 0.000000 CU 0.000000 UV 0.000000 TOTAL -230.600759 ITN= 1 MaxIt= 64 E= -230.6007588964 DE=-2.31D+02 Acc= 1.00D-08 Lan= 0 ITN= 2 MaxIt= 64 E= -230.6007588966 DE=-1.59D-10 Acc= 1.00D-08 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -230.7650225350 ( 135) 0.9277855 ( 113) 0.1854815 ( 110)-0.1623940 ( 101)-0.1623940 ( 116)-0.1213954 ( 103)-0.1213954 ( 107) 0.0639679 ( 29)-0.0424627 ( 3)-0.0424627 ( 98)-0.0422829 ( 69) 0.0389870 ( 162)-0.0361240 ( 175)-0.0361240 ( 40)-0.0337463 ( 158)-0.0337463 ( 70) 0.0323530 ( 78) 0.0323530 ( 100) 0.0290627 ( 105) 0.0290626 ( 71)-0.0183478 ( 67) 0.0165191 ( 60) 0.0165191 ( 131) 0.0125720 ( 58) 0.0123237 ( 166)-0.0102650 ( 130) 0.0102650 ( 50)-0.0100623 ( 10)-0.0100623 ( 11) 0.0100119 ( 1) 0.0100119 ( 154) 0.0099936 ( 146) 0.0085850 ( 171) 0.0085850 ( 28)-0.0085447 ( 128)-0.0072585 ( 47) 0.0071151 ( 132) 0.0071065 ( 96)-0.0070666 ( 152)-0.0070666 ( 27) 0.0069767 ( 87)-0.0069767 ( 53) 0.0064811 ( 31)-0.0060646 ( 121)-0.0058024 ( 167)-0.0058024 ( 7)-0.0052918 ( 44) 0.0052918 ( 21) 0.0051519 ( 24) 0.0049333 ( 153)-0.0049273 ( ( 2) EIGENVALUE -230.6007588966 ( 93) 0.6175918 ( 149) 0.6175918 ( 36) 0.1915981 ( 163) 0.1492743 ( 102)-0.1354803 ( 39)-0.1354803 ( 165)-0.1218819 ( 115) 0.1218819 ( 74)-0.1142275 ( 147) 0.1035003 ( 15) 0.0932664 ( 62)-0.0932664 ( 6)-0.0875976 ( 8) 0.0875976 ( 160)-0.0861835 ( 172)-0.0845077 ( 139)-0.0845077 ( 170) 0.0744954 ( 168)-0.0744954 ( 66) 0.0659493 ( 143) 0.0597560 ( 123) 0.0431924 ( 52) 0.0431924 ( 55) 0.0431924 ( 119) 0.0431924 ( 142)-0.0283348 ( 17)-0.0274195 ( 65)-0.0223879 ( 16) 0.0223879 ( 77) 0.0200357 ( 138) 0.0200357 ( 41)-0.0190115 ( 114) 0.0168927 ( 122)-0.0160434 ( 57) 0.0160434 ( 13) 0.0158307 ( 32) 0.0155228 ( 5) 0.0155228 ( 111) 0.0137928 ( 159)-0.0137928 ( 51)-0.0134029 ( 117)-0.0134029 ( 59) 0.0123083 ( 129)-0.0123083 ( 126) 0.0117450 ( 56) 0.0117450 ( 84) 0.0112653 ( 22) 0.0112653 ( 30)-0.0109763 ( 108)-0.0097530 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.578276D+00 2 -0.635421D-12 0.143639D+01 3 -0.609231D-07 -0.215223D-11 0.578276D+00 4 -0.940092D-12 -0.542589D-07 0.475407D-12 0.143639D+01 5 0.175541D-11 0.509393D-10 0.206045D-11 0.553210D-10 0.127394D+00 6 0.304629D-11 0.101482D-11 -0.123524D-11 0.439355D-12 -0.145783D-13 6 6 0.184328D+01 MCSCF converged. Leave Link 510 at Wed Apr 1 11:40:14 2009, MaxMem= 157286400 cpu: 99.4 (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 11:40:15 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 11:40:16 2009, MaxMem= 157286400 cpu: 0.3 (Enter /apps/gaussian/g03_e01/g03/l1003.exe) NO. OF ORBITALS =102 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 78 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 1 NMat= 2 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. JobTyp= 0 Pass 1: I= 1 to 6 IAt= 2 to 12. Leave Link 1003 at Wed Apr 1 11:40:42 2009, MaxMem= 157286400 cpu: 24.3 (Enter /apps/gaussian/g03_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=3. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 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0.54708 83 3S 0.51509 84 3PX 0.30622 85 3PY 0.22708 86 3PZ 0.44422 87 4XX 0.02980 88 4YY 0.02328 89 4ZZ -0.01784 90 4XY 0.01595 91 4XZ 0.00321 92 4YZ 0.00550 93 8 H 1S 0.52756 94 2S 0.27433 95 9 H 1S 0.52756 96 2S 0.27433 97 10 H 1S 0.52756 98 2S 0.27433 99 11 H 1S 0.52756 100 2S 0.27433 101 12 H 1S 0.52756 102 2S 0.27433 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.472879 0.387385 0.000064 -0.030296 -0.030296 0.002321 2 C 0.387385 5.112456 -0.006604 0.434198 0.434198 -0.053819 3 C 0.000064 -0.006604 5.112456 -0.053819 -0.053819 0.434198 4 C -0.030296 0.434198 -0.053819 5.112456 -0.053819 -0.006604 5 C -0.030296 0.434198 -0.053819 -0.053819 5.112456 0.434198 6 C 0.002321 -0.053819 0.434198 -0.006604 0.434198 5.112456 7 C 0.002321 -0.053819 0.434198 0.434198 -0.006604 -0.053819 8 H -0.001163 -0.030296 0.002321 0.387385 0.002321 0.000064 9 H -0.001163 -0.030296 0.002321 0.002321 0.387385 -0.030296 10 H -0.000086 0.002321 -0.030296 0.000064 -0.030296 0.387385 11 H -0.000086 0.002321 -0.030296 -0.030296 0.000064 0.002321 12 H 0.000007 0.000064 0.387385 0.002321 0.002321 -0.030296 7 8 9 10 11 12 1 H 0.002321 -0.001163 -0.001163 -0.000086 -0.000086 0.000007 2 C -0.053819 -0.030296 -0.030296 0.002321 0.002321 0.000064 3 C 0.434198 0.002321 0.002321 -0.030296 -0.030296 0.387385 4 C 0.434198 0.387385 0.002321 0.000064 -0.030296 0.002321 5 C -0.006604 0.002321 0.387385 -0.030296 0.000064 0.002321 6 C -0.053819 0.000064 -0.030296 0.387385 0.002321 -0.030296 7 C 5.112456 -0.030296 0.000064 0.002321 0.387385 -0.030296 8 H -0.030296 0.472879 -0.000086 0.000007 -0.001163 -0.000086 9 H 0.000064 -0.000086 0.472879 -0.001163 0.000007 -0.000086 10 H 0.002321 0.000007 -0.001163 0.472879 -0.000086 -0.001163 11 H 0.387385 -0.001163 0.000007 -0.000086 0.472879 -0.001163 12 H -0.030296 -0.000086 -0.000086 -0.001163 -0.001163 0.472879 Mulliken atomic charges: 1 1 H 0.198111 2 C -0.198111 3 C -0.198111 4 C -0.198111 5 C -0.198111 6 C -0.198111 7 C -0.198111 8 H 0.198111 9 H 0.198111 10 H 0.198111 11 H 0.198111 12 H 0.198111 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 476.3353 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.1235 YY= -32.1235 ZZ= -39.4137 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4301 YY= 2.4301 ZZ= -4.8602 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -280.0881 YYYY= -280.0881 ZZZZ= -41.7381 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -93.3627 XXZZ= -64.2862 YYZZ= -64.2862 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.990154311403D+02 E-N=-1.870168552289D+03 KE= 4.608659649037D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O 0.00000 15.98976 2 O 0.00000 16.00919 3 O 0.00000 15.99615 4 O 0.00000 16.01823 5 O 0.00000 16.00919 6 O 0.00000 15.99615 7 O 0.00000 1.41050 8 O 0.00000 1.51376 9 O 0.00000 1.51376 10 O 0.00000 1.39791 11 O 0.00000 1.39791 12 O 0.00000 0.92230 13 O 0.00000 1.26477 14 O 0.00000 1.39571 15 O 0.00000 1.17376 16 O 0.00000 1.17376 17 O 0.00000 1.36254 18 O 0.00000 1.36254 19 O 0.00000 1.40871 20 O 0.00000 1.07733 21 O 0.00000 1.40871 22 V 0.00000 1.07733 23 V 0.00000 1.94174 24 V 0.00000 0.89277 25 V 0.00000 0.80750 26 V 0.00000 0.82223 27 V 0.00000 0.82223 28 V 0.00000 1.05625 29 V 0.00000 1.05625 30 V 0.00000 1.31395 31 V 0.00000 1.63052 32 V 0.00000 1.86723 33 V 0.00000 2.83694 34 V 0.00000 1.49915 35 V 0.00000 2.47576 36 V 0.00000 1.60935 37 V 0.00000 2.88174 38 V 0.00000 2.88174 39 V 0.00000 2.43698 40 V 0.00000 1.46505 41 V 0.00000 2.95106 42 V 0.00000 2.05271 43 V 0.00000 1.86723 44 V 0.00000 3.13901 45 V 0.00000 2.12469 46 V 0.00000 2.06737 47 V 0.00000 1.31395 48 V 0.00000 2.74664 49 V 0.00000 2.08931 50 V 0.00000 2.67693 51 V 0.00000 2.55509 52 V 0.00000 2.53810 53 V 0.00000 2.08931 54 V 0.00000 2.32459 55 V 0.00000 3.00786 56 V 0.00000 2.55509 57 V 0.00000 2.12469 58 V 0.00000 2.53810 59 V 0.00000 2.67693 60 V 0.00000 1.35096 61 V 0.00000 1.89953 62 V 0.00000 2.06737 63 V 0.00000 2.32459 64 V 0.00000 2.47576 65 V 0.00000 0.94205 66 V 0.00000 1.35096 67 V 0.00000 2.92442 68 V 0.00000 10.11814 69 V 0.00000 3.45924 70 V 0.00000 3.56676 71 V 0.00000 3.51981 72 V 0.00000 3.30151 73 V 0.00000 5.06402 74 V 0.00000 3.46930 75 V 0.00000 10.12270 76 V 0.00000 10.14960 77 V 0.00000 2.63508 78 V 0.00000 2.67728 79 V 0.00000 10.40131 80 V 0.00000 4.01406 81 V 0.00000 4.36641 82 V 0.00000 4.47190 83 V 0.00000 3.45924 84 V 0.00000 3.56676 85 V 0.00000 3.50540 86 V 0.00000 4.01406 87 V 0.00000 10.14960 88 V 0.00000 4.14599 89 V 0.00000 3.51981 90 V 0.00000 2.53733 91 V 0.00000 10.11814 92 V 0.00000 4.82609 93 V 0.00000 4.36641 94 V 0.00000 4.47190 95 V 0.00000 3.50540 96 V 0.00000 3.24197 97 V 0.00000 2.63508 98 V 0.00000 2.38206 99 V 0.00000 3.84052 100 V 0.00000 3.13204 101 V 0.00000 2.67728 102 V 0.00000 3.30151 Total kinetic energy from orbitals= 2.316053045538D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Apr 1 11:40:43 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Wed Apr 1 11:40:45 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l702.exe) TWLHES: FMTGEN WAS CALLED 419808 TIMES. Leave Link 702 at Wed Apr 1 11:40:52 2009, MaxMem= 157286400 cpu: 4.4 (Enter /apps/gaussian/g03_e01/g03/l703.exe) Compute integral second derivatives, UseDBF=F. DF integral derivatives using scalar Rys method. Standard cutoffs used. PQCut1= 1.00D-20 PQCut2= 1.00D-20 PQCut3= 1.00D+02 PQCut4= 1.00D-20 RysSet: KIntrp= 882282 KCalc= 225 KAssym= 594477 Leave Link 703 at Wed Apr 1 11:41:17 2009, MaxMem= 157286400 cpu: 23.2 (Enter /apps/gaussian/g03_e01/g03/l716.exe) Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 Full mass-weighted force constant matrix: Low frequencies --- -5.3681 -5.3666 -5.3660 -0.0012 -0.0006 -0.0006 Low frequencies --- 295.4371 295.4372 488.0725 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 295.4371 295.4372 488.0725 Red. masses -- 3.2296 3.2296 3.6249 Frc consts -- 0.1661 0.1661 0.5088 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.18 0.00 0.00 0.48 0.00 0.00 -0.36 2 6 0.00 0.00 -0.09 0.00 0.00 0.24 0.00 0.00 -0.20 3 6 0.00 0.00 -0.09 0.00 0.00 0.24 0.00 0.00 0.20 4 6 0.00 0.00 0.26 0.00 0.00 -0.04 0.00 0.00 0.20 5 6 0.00 0.00 -0.17 0.00 0.00 -0.20 0.00 0.00 0.20 6 6 0.00 0.00 0.26 0.00 0.00 -0.04 0.00 0.00 -0.20 7 6 0.00 0.00 -0.17 0.00 0.00 -0.20 0.00 0.00 -0.20 8 1 0.00 0.00 0.51 0.00 0.00 -0.09 0.00 0.00 0.36 9 1 0.00 0.00 -0.33 0.00 0.00 -0.40 0.00 0.00 0.36 10 1 0.00 0.00 0.51 0.00 0.00 -0.09 0.00 0.00 -0.36 11 1 0.00 0.00 -0.33 0.00 0.00 -0.40 0.00 0.00 -0.36 12 1 0.00 0.00 -0.18 0.00 0.00 0.48 0.00 0.00 0.36 4 5 6 A A A Frequencies -- 531.0089 581.9953 581.9953 Red. masses -- 1.0848 6.2614 6.2614 Frc consts -- 0.1802 1.2496 1.2496 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.41 -0.16 0.24 0.00 -0.14 -0.27 0.00 2 6 0.00 0.00 0.03 0.12 0.24 0.00 0.11 -0.28 0.00 3 6 0.00 0.00 0.03 -0.12 -0.24 0.00 -0.11 0.28 0.00 4 6 0.00 0.00 0.03 0.03 0.19 0.00 0.33 0.13 0.00 5 6 0.00 0.00 0.03 0.33 -0.15 0.00 -0.02 -0.17 0.00 6 6 0.00 0.00 0.03 -0.03 -0.19 0.00 -0.33 -0.13 0.00 7 6 0.00 0.00 0.03 -0.33 0.15 0.00 0.02 0.17 0.00 8 1 0.00 0.00 -0.41 0.20 -0.11 0.00 0.26 0.23 0.00 9 1 0.00 0.00 -0.41 0.29 -0.21 0.00 0.16 0.14 0.00 10 1 0.00 0.00 -0.41 -0.20 0.11 0.00 -0.26 -0.23 0.00 11 1 0.00 0.00 -0.41 -0.29 0.21 0.00 -0.16 -0.14 0.00 12 1 0.00 0.00 -0.41 0.16 -0.24 0.00 0.14 0.27 0.00 7 8 9 A A A Frequencies -- 593.7239 593.7239 669.1079 Red. masses -- 1.2398 1.2398 1.3056 Frc consts -- 0.2575 0.2575 0.3444 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.53 0.00 0.00 -0.20 0.00 0.00 0.57 2 6 0.00 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 -0.10 3 6 0.00 0.00 0.08 0.00 0.00 -0.03 0.00 0.00 -0.10 4 6 0.00 0.00 -0.06 0.00 0.00 -0.05 0.00 0.00 0.05 5 6 0.00 0.00 -0.01 0.00 0.00 0.08 0.00 0.00 0.05 6 6 0.00 0.00 0.06 0.00 0.00 0.05 0.00 0.00 0.05 7 6 0.00 0.00 0.01 0.00 0.00 -0.08 0.00 0.00 0.05 8 1 0.00 0.00 0.44 0.00 0.00 0.36 0.00 0.00 -0.27 9 1 0.00 0.00 0.09 0.00 0.00 -0.56 0.00 0.00 -0.30 10 1 0.00 0.00 -0.44 0.00 0.00 -0.36 0.00 0.00 -0.27 11 1 0.00 0.00 -0.09 0.00 0.00 0.56 0.00 0.00 -0.30 12 1 0.00 0.00 -0.53 0.00 0.00 0.20 0.00 0.00 0.57 10 11 12 A A A Frequencies -- 669.1080 707.3193 965.3015 Red. masses -- 1.3056 1.2505 2.4782 Frc consts -- 0.3444 0.3686 1.3606 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.01 0.00 0.00 -0.40 -0.29 0.14 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.06 -0.08 0.13 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.06 -0.08 0.13 0.00 4 6 0.00 0.00 -0.08 0.00 0.00 -0.06 0.16 0.02 0.00 5 6 0.00 0.00 0.08 0.00 0.00 -0.06 -0.06 -0.12 0.00 6 6 0.00 0.00 -0.08 0.00 0.00 0.06 0.16 0.02 0.00 7 6 0.00 0.00 0.08 0.00 0.00 0.06 -0.06 -0.12 0.00 8 1 0.00 0.00 0.50 0.00 0.00 0.40 0.24 -0.11 0.00 9 1 0.00 0.00 -0.49 0.00 0.00 0.40 -0.24 -0.45 0.00 10 1 0.00 0.00 0.50 0.00 0.00 -0.40 0.24 -0.11 0.00 11 1 0.00 0.00 -0.49 0.00 0.00 -0.40 -0.24 -0.45 0.00 12 1 0.00 0.00 -0.01 0.00 0.00 0.40 -0.29 0.14 0.00 13 14 15 A A A Frequencies -- 965.3015 969.7141 1068.0305 Red. masses -- 2.4782 6.1045 6.4563 Frc consts -- 1.3606 3.3821 4.3391 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.42 0.10 0.00 0.00 -0.30 0.00 0.00 0.29 0.00 2 6 0.11 0.09 0.00 0.00 -0.28 0.00 0.00 0.29 0.00 3 6 0.11 0.09 0.00 0.00 0.28 0.00 0.00 0.29 0.00 4 6 0.00 -0.14 0.00 -0.24 -0.14 0.00 -0.25 -0.14 0.00 5 6 -0.15 0.07 0.00 0.24 -0.14 0.00 0.25 -0.14 0.00 6 6 0.00 -0.14 0.00 0.24 0.14 0.00 -0.25 -0.14 0.00 7 6 -0.15 0.07 0.00 -0.24 0.14 0.00 0.25 -0.14 0.00 8 1 0.17 -0.44 0.00 -0.26 -0.15 0.00 -0.25 -0.14 0.00 9 1 -0.17 0.05 0.00 0.26 -0.15 0.00 0.25 -0.14 0.00 10 1 0.17 -0.44 0.00 0.26 0.15 0.00 -0.25 -0.14 0.00 11 1 -0.17 0.05 0.00 -0.26 0.15 0.00 0.25 -0.14 0.00 12 1 0.42 0.10 0.00 0.00 0.30 0.00 0.00 0.29 0.00 16 17 18 A A A Frequencies -- 1246.9818 1246.9818 1266.4307 Red. masses -- 1.2395 1.2395 1.0101 Frc consts -- 1.1356 1.1356 0.9545 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.55 0.00 0.00 0.15 -0.01 0.00 -0.41 0.00 0.00 2 6 0.08 0.00 0.00 0.02 -0.01 0.00 -0.01 0.00 0.00 3 6 -0.08 0.00 0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 4 6 -0.02 0.01 0.00 -0.04 0.07 0.00 0.00 -0.01 0.00 5 6 -0.04 -0.05 0.00 0.02 0.05 0.00 0.00 0.01 0.00 6 6 0.02 -0.01 0.00 0.04 -0.07 0.00 0.00 -0.01 0.00 7 6 0.04 0.05 0.00 -0.02 -0.05 0.00 0.00 0.01 0.00 8 1 -0.08 0.12 0.00 -0.27 0.48 0.00 0.20 -0.35 0.00 9 1 -0.21 -0.35 0.00 0.19 0.35 0.00 0.20 0.35 0.00 10 1 0.08 -0.12 0.00 0.27 -0.48 0.00 0.20 -0.35 0.00 11 1 0.21 0.35 0.00 -0.19 -0.35 0.00 0.20 0.35 0.00 12 1 -0.55 0.00 0.00 -0.15 0.01 0.00 -0.41 0.00 0.00 19 20 21 A A A Frequencies -- 1475.5693 1549.4142 1549.4142 Red. masses -- 1.2398 1.4781 1.4781 Frc consts -- 1.5904 2.0907 2.0907 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.40 0.00 0.00 0.54 0.02 0.00 0.14 -0.06 0.00 2 6 0.06 0.00 0.00 -0.10 0.01 0.00 -0.03 -0.05 0.00 3 6 -0.06 0.00 0.00 -0.10 0.01 0.00 -0.03 -0.05 0.00 4 6 0.03 -0.05 0.00 0.03 0.05 0.00 -0.06 0.08 0.00 5 6 0.03 0.05 0.00 0.00 -0.08 0.00 0.07 0.05 0.00 6 6 -0.03 0.05 0.00 0.03 0.05 0.00 -0.06 0.08 0.00 7 6 -0.03 -0.05 0.00 0.00 -0.08 0.00 0.07 0.05 0.00 8 1 -0.20 0.35 0.00 0.13 -0.10 0.00 0.26 -0.48 0.00 9 1 -0.20 -0.35 0.00 0.24 0.32 0.00 -0.16 -0.37 0.00 10 1 0.20 -0.35 0.00 0.13 -0.10 0.00 0.26 -0.48 0.00 11 1 0.20 0.35 0.00 0.24 0.32 0.00 -0.16 -0.37 0.00 12 1 0.40 0.00 0.00 0.54 0.02 0.00 0.14 -0.06 0.00 22 23 24 A A A Frequencies -- 1671.1335 1671.1335 1860.6510 Red. masses -- 3.7732 3.7732 11.6817 Frc consts -- 6.2084 6.2084 23.8278 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.48 0.01 0.00 0.02 -0.14 0.00 -0.07 0.00 0.00 2 6 -0.26 0.01 0.00 -0.01 -0.13 0.00 0.40 0.00 0.00 3 6 0.26 -0.01 0.00 0.01 0.13 0.00 0.40 0.00 0.00 4 6 0.16 -0.07 0.00 -0.05 0.22 0.00 -0.20 0.35 0.00 5 6 0.16 0.05 0.00 0.07 0.23 0.00 -0.20 -0.35 0.00 6 6 -0.16 0.07 0.00 0.05 -0.22 0.00 -0.20 0.35 0.00 7 6 -0.16 -0.05 0.00 -0.07 -0.23 0.00 -0.20 -0.35 0.00 8 1 -0.02 0.28 0.00 0.27 -0.31 0.00 0.03 -0.06 0.00 9 1 0.00 -0.26 0.00 -0.27 -0.33 0.00 0.03 0.06 0.00 10 1 0.02 -0.28 0.00 -0.27 0.31 0.00 0.03 -0.06 0.00 11 1 0.00 0.26 0.00 0.27 0.33 0.00 0.03 0.06 0.00 12 1 -0.48 -0.01 0.00 -0.02 0.14 0.00 -0.07 0.00 0.00 25 26 27 A A A Frequencies -- 3371.1476 3378.8155 3378.8155 Red. masses -- 1.0862 1.0874 1.0874 Frc consts -- 7.2727 7.3141 7.3141 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.41 0.00 0.00 0.27 0.00 0.00 0.51 0.00 2 6 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 -0.04 0.00 3 6 0.00 0.03 0.00 0.00 0.02 0.00 0.00 0.04 0.00 4 6 -0.03 -0.02 0.00 -0.02 -0.01 0.00 0.04 0.02 0.00 5 6 0.03 -0.02 0.00 -0.04 0.02 0.00 0.00 0.00 0.00 6 6 -0.03 -0.02 0.00 0.02 0.01 0.00 -0.04 -0.02 0.00 7 6 0.03 -0.02 0.00 0.04 -0.02 0.00 0.00 0.00 0.00 8 1 0.35 0.20 0.00 0.26 0.15 0.00 -0.42 -0.25 0.00 9 1 -0.35 0.20 0.00 0.50 -0.29 0.00 0.01 -0.01 0.00 10 1 0.35 0.20 0.00 -0.26 -0.15 0.00 0.42 0.25 0.00 11 1 -0.35 0.20 0.00 -0.50 0.29 0.00 -0.01 0.01 0.00 12 1 0.00 -0.41 0.00 0.00 -0.27 0.00 0.00 -0.51 0.00 28 29 30 A A A Frequencies -- 3393.6058 3393.6059 3407.9199 Red. masses -- 1.0901 1.0901 1.0968 Frc consts -- 7.3968 7.3968 7.5050 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.29 0.00 0.00 0.50 0.00 0.00 -0.41 0.00 2 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 3 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 0.02 0.01 0.00 -0.04 -0.02 0.00 0.03 0.02 0.00 5 6 0.04 -0.02 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 6 6 0.02 0.01 0.00 -0.04 -0.02 0.00 -0.03 -0.02 0.00 7 6 0.04 -0.02 0.00 0.00 0.00 0.00 0.03 -0.02 0.00 8 1 -0.25 -0.15 0.00 0.43 0.25 0.00 -0.35 -0.20 0.00 9 1 -0.50 0.29 0.00 0.00 -0.01 0.00 0.35 -0.20 0.00 10 1 -0.25 -0.15 0.00 0.43 0.25 0.00 0.35 0.20 0.00 11 1 -0.50 0.29 0.00 0.00 -0.01 0.00 -0.35 0.20 0.00 12 1 0.00 0.29 0.00 0.00 0.50 0.00 0.00 0.41 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 78.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 332.42384 332.42386 664.84770 X -0.52105 0.85353 0.00000 Y 0.85353 0.52105 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.26055 0.26055 0.13028 Rotational constants (GHZ): 5.42904 5.42904 2.71452 Zero-point vibrational energy 262202.9 (Joules/Mol) 62.66799 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 425.07 425.07 702.23 764.00 837.36 (Kelvin) 837.36 854.24 854.24 962.70 962.70 1017.67 1388.85 1388.85 1395.20 1536.66 1794.13 1794.13 1822.11 2123.01 2229.26 2229.26 2404.39 2404.39 2677.06 4850.32 4861.36 4861.36 4882.64 4882.64 4903.23 Zero-point correction= 0.099868 (Hartree/Particle) Thermal correction to Energy= 0.105229 Thermal correction to Enthalpy= 0.106174 Thermal correction to Gibbs Free Energy= 0.071799 Sum of electronic and zero-point Energies= -230.500891 Sum of electronic and thermal Energies= -230.495529 Sum of electronic and thermal Enthalpies= -230.494585 Sum of electronic and thermal Free Energies= -230.528959 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 66.033 20.990 72.347 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.979 Rotational 0.889 2.981 25.799 Vibrational 64.255 15.028 7.568 Vibration 1 0.690 1.682 1.443 Vibration 2 0.690 1.682 1.443 Vibration 3 0.844 1.276 0.689 Vibration 4 0.886 1.181 0.585 Vibration 5 0.939 1.070 0.482 Vibration 6 0.939 1.070 0.482 Vibration 7 0.951 1.045 0.461 Vibration 8 0.951 1.045 0.461 Q Log10(Q) Ln(Q) Total Bot 0.943188D-33 -33.025402 -76.043798 Total V=0 0.813769D+13 12.910501 29.727528 Vib (Bot) 0.358682D-45 -45.445290 -104.641648 Vib (Bot) 1 0.645357D+00 -0.190200 -0.437952 Vib (Bot) 2 0.645356D+00 -0.190200 -0.437952 Vib (Bot) 3 0.340287D+00 -0.468155 -1.077967 Vib (Bot) 4 0.300896D+00 -0.521583 -1.200989 Vib (Bot) 5 0.261304D+00 -0.582854 -1.342072 Vib (Bot) 6 0.261304D+00 -0.582854 -1.342072 Vib (Bot) 7 0.253119D+00 -0.596675 -1.373896 Vib (Bot) 8 0.253119D+00 -0.596675 -1.373896 Vib (V=0) 0.309466D+01 0.490613 1.129677 Vib (V=0) 1 0.131639D+01 0.119383 0.274890 Vib (V=0) 2 0.131639D+01 0.119383 0.274890 Vib (V=0) 3 0.110481D+01 0.043288 0.099673 Vib (V=0) 4 0.108356D+01 0.034852 0.080249 Vib (V=0) 5 0.106416D+01 0.027008 0.062188 Vib (V=0) 6 0.106416D+01 0.027008 0.062188 Vib (V=0) 7 0.106042D+01 0.025477 0.058664 Vib (V=0) 8 0.106042D+01 0.025477 0.058664 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.271012D+08 7.432989 17.115090 Rotational 0.970286D+05 4.986900 11.482761 S1 Benzene IR Spectrum 3333 1 1 1 1 11 1 4333 8 6 5 4 22 0 99 7 6 55 54 2 0977 6 7 4 7 64 6 76 0 6 98 38 9 8491 1 1 9 6 67 8 05 7 9 42 18 5 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000075 0.000056091 0.000000010 2 6 0.000000128 -0.000053841 -0.000000013 3 6 -0.000000106 0.000053841 -0.000000029 4 6 -0.000046566 -0.000027000 0.000000020 5 6 0.000046669 -0.000026816 -0.000000002 6 6 0.000046558 0.000027006 0.000000026 7 6 -0.000046679 0.000026810 -0.000000017 8 1 0.000048547 0.000028101 -0.000000008 9 1 -0.000048597 0.000027995 -0.000000003 10 1 -0.000048544 -0.000028106 -0.000000010 11 1 0.000048600 -0.000027991 0.000000007 12 1 0.000000066 -0.000056091 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056091 RMS 0.000031738 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.670029D-01 2 0.000000D+00 0.404355D+00 3 0.000000D+00 0.000000D+00 0.125963D-01 4 -0.698422D-01 0.000000D+00 0.000000D+00 0.763271D+00 5 0.000000D+00 -0.384575D+00 0.000000D+00 0.000000D+00 0.754550D+00 6 0.000000D+00 0.000000D+00 -0.170782D-01 0.000000D+00 0.000000D+00 7 0.366678D-03 0.000000D+00 0.000000D+00 0.354819D-01 0.000000D+00 8 0.000000D+00 0.929192D-03 0.000000D+00 0.000000D+00 -0.129336D-01 9 0.000000D+00 0.000000D+00 0.967891D-04 0.000000D+00 0.000000D+00 10 0.670680D-02 -0.374288D-02 0.000000D+00 -0.332839D+00 0.870428D-01 11 0.334879D-01 -0.109362D-01 0.000000D+00 0.182280D+00 -0.177346D+00 12 0.000000D+00 0.000000D+00 0.994757D-03 0.000000D+00 0.000000D+00 13 0.670682D-02 0.374289D-02 0.000000D+00 -0.332839D+00 -0.870428D-01 14 -0.334878D-01 -0.109361D-01 0.000000D+00 -0.182280D+00 -0.177346D+00 15 0.000000D+00 0.000000D+00 0.994731D-03 0.000000D+00 0.000000D+00 16 -0.677788D-02 -0.255175D-02 0.000000D+00 -0.124240D-01 -0.604843D-01 17 -0.465804D-03 0.557008D-03 0.000000D+00 0.637037D-01 -0.105652D-01 18 0.000000D+00 0.000000D+00 0.253543D-02 0.000000D+00 0.000000D+00 19 -0.677788D-02 0.255175D-02 0.000000D+00 -0.124240D-01 0.604842D-01 20 0.465807D-03 0.557009D-03 0.000000D+00 -0.637037D-01 -0.105652D-01 21 0.000000D+00 0.000000D+00 0.253543D-02 0.000000D+00 0.000000D+00 22 0.962624D-03 0.696699D-03 0.000000D+00 -0.194053D-01 -0.188187D-01 23 -0.976814D-03 0.800901D-03 0.000000D+00 0.184120D-01 0.151760D-01 24 0.000000D+00 0.000000D+00 -0.166693D-02 0.000000D+00 0.000000D+00 25 0.962625D-03 -0.696700D-03 0.000000D+00 -0.194054D-01 0.188188D-01 26 0.976814D-03 0.800899D-03 0.000000D+00 -0.184120D-01 0.151760D-01 27 0.000000D+00 0.000000D+00 -0.166693D-02 0.000000D+00 0.000000D+00 28 0.199703D-03 0.156335D-03 0.000000D+00 0.299276D-04 0.137874D-02 29 -0.178492D-02 -0.740561D-03 0.000000D+00 0.346468D-02 -0.625080D-02 30 0.000000D+00 0.000000D+00 0.423058D-03 0.000000D+00 0.000000D+00 31 0.199704D-03 -0.156336D-03 0.000000D+00 0.299244D-04 -0.137874D-02 32 0.178492D-02 -0.740562D-03 0.000000D+00 -0.346468D-02 -0.625080D-02 33 0.000000D+00 0.000000D+00 0.423058D-03 0.000000D+00 0.000000D+00 34 0.290120D-03 0.000000D+00 0.000000D+00 0.366678D-03 0.000000D+00 35 0.000000D+00 -0.719875D-04 0.000000D+00 0.000000D+00 0.929192D-03 36 0.000000D+00 0.000000D+00 -0.187556D-03 0.000000D+00 0.000000D+00 6 7 8 9 10 6 0.615948D-01 7 0.000000D+00 0.763271D+00 8 0.000000D+00 0.000000D+00 0.754550D+00 9 -0.469417D-02 0.000000D+00 0.000000D+00 0.615948D-01 10 0.000000D+00 -0.124240D-01 -0.604843D-01 0.000000D+00 0.756731D+00 11 0.000000D+00 0.637037D-01 -0.105652D-01 0.000000D+00 -0.377622D-02 12 -0.285203D-01 0.000000D+00 0.000000D+00 0.503045D-02 0.000000D+00 13 0.000000D+00 -0.124240D-01 0.604842D-01 0.000000D+00 -0.963587D-02 14 0.000000D+00 -0.637037D-01 -0.105652D-01 0.000000D+00 0.620940D-01 15 -0.285202D-01 0.000000D+00 0.000000D+00 0.503045D-02 0.000000D+00 16 0.000000D+00 -0.332839D+00 0.870428D-01 0.000000D+00 -0.829710D-03 17 0.000000D+00 0.182280D+00 -0.177346D+00 0.000000D+00 -0.209645D-01 18 0.503045D-02 0.000000D+00 0.000000D+00 -0.285202D-01 0.000000D+00 19 0.000000D+00 -0.332839D+00 -0.870428D-01 0.000000D+00 -0.995989D-01 20 0.000000D+00 -0.182280D+00 -0.177346D+00 0.000000D+00 0.476187D-01 21 0.503045D-02 0.000000D+00 0.000000D+00 -0.285202D-01 0.000000D+00 22 0.000000D+00 0.299273D-04 0.137874D-02 0.000000D+00 -0.305892D+00 23 0.000000D+00 0.346468D-02 -0.625080D-02 0.000000D+00 -0.136283D+00 24 0.994735D-03 0.000000D+00 0.000000D+00 0.253543D-02 0.000000D+00 25 0.000000D+00 0.299247D-04 -0.137874D-02 0.000000D+00 -0.258336D-02 26 0.000000D+00 -0.346468D-02 -0.625080D-02 0.000000D+00 -0.288752D-02 27 0.994755D-03 0.000000D+00 0.000000D+00 0.253543D-02 0.000000D+00 28 0.000000D+00 -0.194053D-01 -0.188187D-01 0.000000D+00 0.788563D-03 29 0.000000D+00 0.184120D-01 0.151760D-01 0.000000D+00 0.243575D-03 30 0.253543D-02 0.000000D+00 0.000000D+00 0.994734D-03 0.000000D+00 31 0.000000D+00 -0.194054D-01 0.188188D-01 0.000000D+00 0.635454D-02 32 0.000000D+00 -0.184120D-01 0.151760D-01 0.000000D+00 0.336912D-01 33 0.253543D-02 0.000000D+00 0.000000D+00 0.994755D-03 0.000000D+00 34 0.000000D+00 -0.698422D-01 0.000000D+00 0.000000D+00 -0.677788D-02 35 0.000000D+00 0.000000D+00 -0.384575D+00 0.000000D+00 -0.255175D-02 36 0.967891D-04 0.000000D+00 0.000000D+00 -0.170782D-01 0.000000D+00 11 12 13 14 15 11 0.761091D+00 12 0.000000D+00 0.615948D-01 13 -0.620940D-01 0.000000D+00 0.756730D+00 14 -0.133533D-01 0.000000D+00 0.377611D-02 0.761091D+00 15 0.000000D+00 0.503045D-02 0.000000D+00 0.000000D+00 0.615948D-01 16 -0.209645D-01 0.000000D+00 -0.995989D-01 0.476187D-01 0.000000D+00 17 0.233780D-01 0.000000D+00 -0.476186D-01 -0.410586D+00 0.000000D+00 18 0.000000D+00 -0.469417D-02 0.000000D+00 0.000000D+00 -0.285203D-01 19 -0.476186D-01 0.000000D+00 -0.829724D-03 0.209645D-01 0.000000D+00 20 -0.410586D+00 0.000000D+00 0.209645D-01 0.233780D-01 0.000000D+00 21 0.000000D+00 -0.285202D-01 0.000000D+00 0.000000D+00 -0.469417D-02 22 -0.136283D+00 0.000000D+00 -0.258335D-02 0.497346D-02 0.000000D+00 23 -0.148525D+00 0.000000D+00 0.288752D-02 -0.363752D-02 0.000000D+00 24 0.000000D+00 -0.170782D-01 0.000000D+00 0.000000D+00 0.253543D-02 25 -0.497346D-02 0.000000D+00 -0.305891D+00 0.136283D+00 0.000000D+00 26 -0.363752D-02 0.000000D+00 0.136283D+00 -0.148525D+00 0.000000D+00 27 0.000000D+00 0.253543D-02 0.000000D+00 0.000000D+00 -0.170782D-01 28 0.243576D-03 0.000000D+00 0.635452D-02 0.353949D-02 0.000000D+00 29 0.507307D-03 0.000000D+00 -0.336913D-01 -0.105839D-01 0.000000D+00 30 0.000000D+00 0.967891D-04 0.000000D+00 0.000000D+00 0.994758D-03 31 -0.353950D-02 0.000000D+00 0.788563D-03 -0.243575D-03 0.000000D+00 32 -0.105839D-01 0.000000D+00 -0.243576D-03 0.507306D-03 0.000000D+00 33 0.000000D+00 0.994733D-03 0.000000D+00 0.000000D+00 0.967891D-04 34 -0.465804D-03 0.000000D+00 -0.677788D-02 0.465807D-03 0.000000D+00 35 0.557008D-03 0.000000D+00 0.255175D-02 0.557009D-03 0.000000D+00 36 0.000000D+00 0.253543D-02 0.000000D+00 0.000000D+00 0.253543D-02 16 17 18 19 20 16 0.756731D+00 17 -0.377624D-02 0.761091D+00 18 0.000000D+00 0.000000D+00 0.615948D-01 19 -0.963587D-02 -0.620940D-01 0.000000D+00 0.756730D+00 20 0.620940D-01 -0.133533D-01 0.000000D+00 0.377609D-02 0.761091D+00 21 0.000000D+00 0.000000D+00 0.503045D-02 0.000000D+00 0.000000D+00 22 0.788563D-03 0.243576D-03 0.000000D+00 0.635452D-02 0.353949D-02 23 0.243575D-03 0.507306D-03 0.000000D+00 -0.336912D-01 -0.105839D-01 24 0.000000D+00 0.000000D+00 0.967891D-04 0.000000D+00 0.000000D+00 25 0.635453D-02 -0.353950D-02 0.000000D+00 0.788563D-03 -0.243575D-03 26 0.336912D-01 -0.105839D-01 0.000000D+00 -0.243576D-03 0.507307D-03 27 0.000000D+00 0.000000D+00 0.994735D-03 0.000000D+00 0.000000D+00 28 -0.305892D+00 -0.136283D+00 0.000000D+00 -0.258335D-02 0.497346D-02 29 -0.136283D+00 -0.148525D+00 0.000000D+00 0.288752D-02 -0.363752D-02 30 0.000000D+00 0.000000D+00 -0.170782D-01 0.000000D+00 0.000000D+00 31 -0.258336D-02 -0.497346D-02 0.000000D+00 -0.305891D+00 0.136283D+00 32 -0.288752D-02 -0.363752D-02 0.000000D+00 0.136283D+00 -0.148525D+00 33 0.000000D+00 0.000000D+00 0.253543D-02 0.000000D+00 0.000000D+00 34 0.670681D-02 0.334879D-01 0.000000D+00 0.670682D-02 -0.334878D-01 35 -0.374288D-02 -0.109362D-01 0.000000D+00 0.374289D-02 -0.109361D-01 36 0.000000D+00 0.000000D+00 0.994756D-03 0.000000D+00 0.000000D+00 21 22 23 24 25 21 0.615948D-01 22 0.000000D+00 0.320017D+00 23 0.000000D+00 0.146078D+00 0.151341D+00 24 0.994757D-03 0.000000D+00 0.000000D+00 0.125963D-01 25 0.000000D+00 -0.121069D-02 0.970629D-03 0.000000D+00 0.320017D+00 26 0.000000D+00 -0.970628D-03 0.669836D-03 0.000000D+00 -0.146078D+00 27 0.967891D-04 0.000000D+00 0.000000D+00 0.423058D-03 0.000000D+00 28 0.000000D+00 0.185391D-04 -0.156797D-03 0.000000D+00 0.720038D-03 29 0.000000D+00 -0.156797D-03 0.199593D-03 0.000000D+00 0.836757D-03 30 0.253543D-02 0.000000D+00 0.000000D+00 -0.187556D-03 0.000000D+00 31 0.000000D+00 0.720038D-03 0.836757D-03 0.000000D+00 0.185393D-04 32 0.000000D+00 -0.836756D-03 0.104349D-02 0.000000D+00 0.156797D-03 33 -0.170782D-01 0.000000D+00 0.000000D+00 -0.166693D-02 0.000000D+00 34 0.000000D+00 0.199703D-03 -0.178492D-02 0.000000D+00 0.199704D-03 35 0.000000D+00 0.156335D-03 -0.740561D-03 0.000000D+00 -0.156336D-03 36 0.994733D-03 0.000000D+00 0.000000D+00 0.423058D-03 0.000000D+00 26 27 28 29 30 26 0.151341D+00 27 0.000000D+00 0.125963D-01 28 -0.836756D-03 0.000000D+00 0.320017D+00 29 0.104349D-02 0.000000D+00 0.146078D+00 0.151341D+00 30 0.000000D+00 -0.166693D-02 0.000000D+00 0.000000D+00 0.125963D-01 31 0.156797D-03 0.000000D+00 -0.121069D-02 0.970629D-03 0.000000D+00 32 0.199593D-03 0.000000D+00 -0.970628D-03 0.669836D-03 0.000000D+00 33 0.000000D+00 -0.187556D-03 0.000000D+00 0.000000D+00 0.423058D-03 34 0.178492D-02 0.000000D+00 0.962623D-03 -0.976814D-03 0.000000D+00 35 -0.740562D-03 0.000000D+00 0.696699D-03 0.800901D-03 0.000000D+00 36 0.000000D+00 0.423058D-03 0.000000D+00 0.000000D+00 -0.166693D-02 31 32 33 34 35 31 0.320017D+00 32 -0.146078D+00 0.151341D+00 33 0.000000D+00 0.000000D+00 0.125963D-01 34 0.962625D-03 0.976814D-03 0.000000D+00 0.670029D-01 35 -0.696700D-03 0.800899D-03 0.000000D+00 0.000000D+00 0.404355D+00 36 0.000000D+00 0.000000D+00 -0.166693D-02 0.000000D+00 0.000000D+00 36 36 0.125963D-01 Leave Link 716 at Wed Apr 1 11:41:18 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000056094 RMS 0.000018712 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00842 0.00842 0.00865 0.01103 0.01103 Eigenvalues --- 0.01412 0.01426 0.01426 0.01535 0.11965 Eigenvalues --- 0.11965 0.12222 0.13595 0.14271 0.14271 Eigenvalues --- 0.19572 0.19572 0.22548 0.30829 0.30829 Eigenvalues --- 0.40478 0.40478 0.40586 0.40648 0.40648 Eigenvalues --- 0.40650 0.44640 0.44640 0.46605 0.53967 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= 1.33 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004678 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02811 0.00006 0.00000 0.00014 0.00014 2.02825 R2 2.71072 0.00000 0.00000 0.00000 0.00000 2.71072 R3 2.71072 0.00000 0.00000 0.00000 0.00000 2.71072 R4 2.71072 0.00000 0.00000 0.00000 0.00000 2.71072 R5 2.71072 0.00000 0.00000 0.00000 0.00000 2.71072 R6 2.02811 0.00006 0.00000 0.00014 0.00014 2.02825 R7 2.71072 0.00000 0.00000 0.00000 0.00000 2.71072 R8 2.02811 0.00006 0.00000 0.00014 0.00014 2.02825 R9 2.71072 0.00000 0.00000 0.00000 0.00000 2.71072 R10 2.02811 0.00006 0.00000 0.00014 0.00014 2.02825 R11 2.02811 0.00006 0.00000 0.00014 0.00014 2.02825 R12 2.02811 0.00006 0.00000 0.00014 0.00014 2.02825 A1 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 A6 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A7 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A8 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A9 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 A10 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A11 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 A12 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A13 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A14 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A15 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 A16 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A17 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 A18 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000140 0.001800 YES RMS Displacement 0.000047 0.001200 YES Predicted change in Energy=-2.320417D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0732 -DE/DX = 0.0001 ! ! R2 R(2,4) 1.4344 -DE/DX = 0.0 ! ! R3 R(2,5) 1.4344 -DE/DX = 0.0 ! ! R4 R(3,6) 1.4344 -DE/DX = 0.0 ! ! R5 R(3,7) 1.4344 -DE/DX = 0.0 ! ! R6 R(3,12) 1.0732 -DE/DX = 0.0001 ! ! R7 R(4,7) 1.4344 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0732 -DE/DX = 0.0001 ! ! R9 R(5,6) 1.4344 -DE/DX = 0.0 ! ! R10 R(5,9) 1.0732 -DE/DX = 0.0001 ! ! R11 R(6,10) 1.0732 -DE/DX = 0.0001 ! ! R12 R(7,11) 1.0732 -DE/DX = 0.0001 ! ! A1 A(1,2,4) 120.0 -DE/DX = 0.0 ! ! A2 A(1,2,5) 120.0 -DE/DX = 0.0 ! ! A3 A(4,2,5) 120.0 -DE/DX = 0.0 ! ! A4 A(6,3,7) 120.0 -DE/DX = 0.0 ! ! A5 A(6,3,12) 120.0 -DE/DX = 0.0 ! ! A6 A(7,3,12) 120.0 -DE/DX = 0.0 ! ! A7 A(2,4,7) 120.0 -DE/DX = 0.0 ! ! A8 A(2,4,8) 120.0 -DE/DX = 0.0 ! ! A9 A(7,4,8) 120.0 -DE/DX = 0.0 ! ! A10 A(2,5,6) 120.0 -DE/DX = 0.0 ! ! A11 A(2,5,9) 120.0 -DE/DX = 0.0 ! ! A12 A(6,5,9) 120.0 -DE/DX = 0.0 ! ! A13 A(3,6,5) 120.0 -DE/DX = 0.0 ! ! A14 A(3,6,10) 120.0 -DE/DX = 0.0 ! ! A15 A(5,6,10) 120.0 -DE/DX = 0.0 ! ! A16 A(3,7,4) 120.0 -DE/DX = 0.0 ! ! A17 A(3,7,11) 120.0 -DE/DX = 0.0 ! ! A18 A(4,7,11) 120.0 -DE/DX = 0.0 ! ! D1 D(1,2,4,7) -180.0 -DE/DX = 0.0 ! ! D2 D(1,2,4,8) 0.0 -DE/DX = 0.0 ! ! D3 D(5,2,4,7) 0.0 -DE/DX = 0.0 ! ! D4 D(5,2,4,8) 180.0 -DE/DX = 0.0 ! ! D5 D(1,2,5,6) 180.0 -DE/DX = 0.0 ! ! D6 D(1,2,5,9) 0.0 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 0.0 -DE/DX = 0.0 ! ! D8 D(4,2,5,9) 180.0 -DE/DX = 0.0 ! ! D9 D(7,3,6,5) 0.0 -DE/DX = 0.0 ! ! D10 D(7,3,6,10) 180.0 -DE/DX = 0.0 ! ! D11 D(12,3,6,5) -180.0 -DE/DX = 0.0 ! ! D12 D(12,3,6,10) 0.0001 -DE/DX = 0.0 ! ! D13 D(6,3,7,4) 0.0 -DE/DX = 0.0 ! ! D14 D(6,3,7,11) -180.0 -DE/DX = 0.0 ! ! D15 D(12,3,7,4) 179.9999 -DE/DX = 0.0 ! ! D16 D(12,3,7,11) 0.0 -DE/DX = 0.0 ! ! D17 D(2,4,7,3) 0.0 -DE/DX = 0.0 ! ! D18 D(2,4,7,11) 180.0 -DE/DX = 0.0 ! ! D19 D(8,4,7,3) -180.0 -DE/DX = 0.0 ! ! D20 D(8,4,7,11) 0.0 -DE/DX = 0.0 ! ! D21 D(2,5,6,3) 0.0 -DE/DX = 0.0 ! ! D22 D(2,5,6,10) -180.0 -DE/DX = 0.0 ! ! D23 D(9,5,6,3) 180.0 -DE/DX = 0.0 ! ! 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ORGANISMS, OR IN THE NON-LIVING SURFACE OF THE EARTH ... TAKE PLACE BETWEEN SUBSTANCES IN SOLUTION -- W. OSTWALD, 1890 Job cpu time: 0 days 0 hours 2 minutes 55.7 seconds. File lengths (MBytes): RWF= 230 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 03 at Wed Apr 1 11:41:20 2009.