Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Initial command: /apps/gaussian/g03_e01/g03/l1.exe /tmp/pbs.2450488.cx1/Gau-28764.inp -scrdir=/tmp/pbs.2450488.cx1/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 28765. 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 3-Apr-2009 ****************************************** %chk=/work/alasoro/benzene/benz_cas_nonpln_s0_sto3g_freq %mem=1200mb ---------------------------------------------------------------------- #p CAS(6,6)/STO-3G Guess=read Geom=check Freq Pop=Full Nosymm scfcon=7 ---------------------------------------------------------------------- 1/10=4,29=2,30=1,38=1/1,3; 2/15=1,40=1/2; 3/6=3,16=1,25=1,32=1/1,2,3; 4/5=1,7=6,17=6,18=6/1,5; 5/5=2,6=7,17=1000200,38=6/10; 8/6=4,10=90,11=11/1; 11/31=1,42=1,45=1/1; 10/6=1,31=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 Fri Apr 3 09:38:14 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l101.exe) -- S0 -- Redundant internal coordinates taken from checkpoint file: /work/alasoro/benzene/benz_cas_nonpln_s0_sto3g_freq.chk Charge = 0 Multiplicity = 1 H,0,0.4545141952,1.7597745667,-1.1569532916 C,0,0.2207911711,1.0093558662,-0.4110694133 C,0,-0.0651371158,-1.3730446,0.0046276015 C,0,1.1679730284,0.7450548328,0.7126671271 C,0,-1.2236015221,0.6268494623,-0.1674017912 C,0,-1.3226535192,-0.7524204735,0.0766323988 C,0,1.0054973315,-0.3453414373,-0.2945342384 H,0,2.0843093628,1.2922860209,0.9036767271 H,0,-2.0396442223,1.3350069162,-0.1720224554 H,0,-2.2450734404,-1.266958283,0.3066631011 H,0,1.8251672446,-0.6064346592,-0.9533724571 H,0,0.1378574864,-2.4241282121,0.1510866913 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 Fri Apr 3 09:38:15 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0836 calculate D2E/DX2 analytically ! ! R2 R(2,4) 1.4932 calculate D2E/DX2 analytically ! ! R3 R(2,5) 1.5139 calculate D2E/DX2 analytically ! ! R4 R(3,6) 1.4042 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.5139 calculate D2E/DX2 analytically ! ! R6 R(3,12) 1.0805 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.4933 calculate D2E/DX2 analytically ! ! R8 R(4,8) 1.0843 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.4042 calculate D2E/DX2 analytically ! ! R10 R(5,9) 1.0805 calculate D2E/DX2 analytically ! ! R11 R(6,10) 1.081 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.0836 calculate D2E/DX2 analytically ! ! A1 A(1,2,4) 120.2507 calculate D2E/DX2 analytically ! ! A2 A(1,2,5) 119.4436 calculate D2E/DX2 analytically ! ! A3 A(4,2,5) 116.0615 calculate D2E/DX2 analytically ! ! A4 A(6,3,7) 110.086 calculate D2E/DX2 analytically ! ! A5 A(6,3,12) 126.2466 calculate D2E/DX2 analytically ! ! A6 A(7,3,12) 123.662 calculate D2E/DX2 analytically ! ! A7 A(2,4,7) 63.4254 calculate D2E/DX2 analytically ! ! A8 A(2,4,8) 125.4022 calculate D2E/DX2 analytically ! ! A9 A(7,4,8) 125.4028 calculate D2E/DX2 analytically ! ! A10 A(2,5,6) 110.0871 calculate D2E/DX2 analytically ! ! A11 A(2,5,9) 123.6619 calculate D2E/DX2 analytically ! ! A12 A(6,5,9) 126.2455 calculate D2E/DX2 analytically ! ! A13 A(3,6,5) 111.2265 calculate D2E/DX2 analytically ! ! A14 A(3,6,10) 124.3831 calculate D2E/DX2 analytically ! ! A15 A(5,6,10) 124.3828 calculate D2E/DX2 analytically ! ! A16 A(3,7,4) 116.0629 calculate D2E/DX2 analytically ! ! A17 A(3,7,11) 119.4424 calculate D2E/DX2 analytically ! ! A18 A(4,7,11) 120.2492 calculate D2E/DX2 analytically ! ! D1 D(1,2,4,7) -112.0674 calculate D2E/DX2 analytically ! ! D2 D(1,2,4,8) 3.9842 calculate D2E/DX2 analytically ! ! D3 D(5,2,4,7) 91.1981 calculate D2E/DX2 analytically ! ! D4 D(5,2,4,8) -152.7503 calculate D2E/DX2 analytically ! ! D5 D(1,2,5,6) 142.2042 calculate D2E/DX2 analytically ! ! D6 D(1,2,5,9) -38.6066 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) -60.8632 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,9) 118.3261 calculate D2E/DX2 analytically ! ! D9 D(7,3,6,5) 0.8607 calculate D2E/DX2 analytically ! ! D10 D(7,3,6,10) -178.1756 calculate D2E/DX2 analytically ! ! D11 D(12,3,6,5) -179.9599 calculate D2E/DX2 analytically ! ! D12 D(12,3,6,10) 1.0038 calculate D2E/DX2 analytically ! ! D13 D(6,3,7,4) 60.8635 calculate D2E/DX2 analytically ! ! D14 D(6,3,7,11) -142.2075 calculate D2E/DX2 analytically ! ! D15 D(12,3,7,4) -118.3414 calculate D2E/DX2 analytically ! ! D16 D(12,3,7,11) 38.5875 calculate D2E/DX2 analytically ! ! D17 D(2,4,7,3) -91.2005 calculate D2E/DX2 analytically ! ! D18 D(2,4,7,11) 112.0687 calculate D2E/DX2 analytically ! ! D19 D(8,4,7,3) 152.7488 calculate D2E/DX2 analytically ! ! D20 D(8,4,7,11) -3.982 calculate D2E/DX2 analytically ! ! D21 D(2,5,6,3) -0.8606 calculate D2E/DX2 analytically ! ! D22 D(2,5,6,10) 178.1757 calculate D2E/DX2 analytically ! ! D23 D(9,5,6,3) 179.9761 calculate D2E/DX2 analytically ! ! D24 D(9,5,6,10) -0.9876 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 Fri Apr 3 09:38:17 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 0.454514 1.759775 -1.156953 2 6 0 0.220791 1.009356 -0.411069 3 6 0 -0.065137 -1.373045 0.004628 4 6 0 1.167973 0.745055 0.712667 5 6 0 -1.223602 0.626849 -0.167402 6 6 0 -1.322654 -0.752420 0.076632 7 6 0 1.005497 -0.345341 -0.294534 8 1 0 2.084309 1.292286 0.903677 9 1 0 -2.039644 1.335007 -0.172022 10 1 0 -2.245073 -1.266958 0.306663 11 1 0 1.825167 -0.606435 -0.953372 12 1 0 0.137857 -2.424128 0.151087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.083558 0.000000 3 C 3.381400 2.435239 0.000000 4 C 2.243693 1.493249 2.551122 0.000000 5 C 2.253620 1.513921 2.317587 2.551102 0.000000 6 C 3.315295 2.392474 1.404175 2.974927 1.404190 7 C 2.340697 1.569888 1.513912 1.493257 2.435200 8 H 2.668515 2.298109 3.540113 1.084260 3.540097 9 H 2.715022 2.296249 3.356103 3.379279 1.080479 10 H 4.311735 3.431798 2.203316 3.982703 2.203327 11 H 2.742094 2.340704 2.253598 2.243684 3.381380 12 H 4.395029 3.480188 1.080479 3.379383 3.356109 6 7 8 9 10 6 C 0.000000 7 C 2.392439 0.000000 8 H 4.058599 2.298123 0.000000 9 H 2.221094 3.480153 4.262153 0.000000 10 H 1.080982 3.431767 5.064554 2.653595 0.000000 11 H 3.315267 1.083557 2.668506 4.395051 4.311710 12 H 2.221090 2.296243 4.262253 4.356261 2.653602 11 12 11 H 0.000000 12 H 2.714932 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): 6.9616104 4.7407432 3.2659727 Leave Link 202 at Fri Apr 3 09:38:18 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: STO-3G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 36 basis functions, 108 primitive gaussians, 36 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 205.2659649740 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 Fri Apr 3 09:38:19 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 1.948D-01 NBasis= 36 RedAO= F NBF= 36 NBsUse= 36 1.00D-04 NBFU= 36 Leave Link 302 at Fri Apr 3 09:38:20 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 3 09:38:21 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_nonpln_s0_sto3g_freq.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Fri Apr 3 09:38:23 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 Fri Apr 3 09:38:25 2009, MaxMem= 157286400 cpu: 1.3 (Enter /apps/gaussian/g03_e01/g03/l510.exe) Enter MCSCF program. NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 USED ACCURACY IN CHECKING CONVEGERGENCE = 1.00D-07 Memory needed for Incore Integrals: 1570383 Memory needed for direct integral evaluation: 682137 Integrals KEPT IN MEMORY IBUJAK length= 789066 Integral file not found: evaluate integrals Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. First order MCSCF but last itn is Quadratic Defining IBUGAM 2ND ORD PT ENERGY CV 0.000000 CU 0.000000 UV 0.000000 TOTAL -227.817534 ITN= 1 MaxIt= 64 E= -227.8175343211 DE=-2.28D+02 Acc= 1.00D-07 Lan= 0 ITN= 2 MaxIt= 64 E= -227.8175343392 DE=-1.82D-08 Acc= 1.00D-07 Lan= 0 ... Do an extra-iteration for final printing. EIGENVALUES AND EIGENVECTORS OF CI MATRIX ( 1) EIGENVALUE -227.8175343442 ( 124) 0.9386789 ( 147) 0.2659662 ( 156)-0.1748230 ( 19)-0.1147866 ( 41)-0.0341137 ( 102)-0.0248886 ( 45) 0.0218179 ( 47)-0.0203620 ( 42) 0.0172350 ( 12) 0.0155325 ( 129) 0.0152285 ( 123)-0.0141722 ( 116)-0.0141208 ( 157) 0.0106545 ( 73)-0.0091295 ( 119)-0.0064396 ( 26) 0.0051636 ( 120) 0.0050897 ( 138) 0.0047556 ( 78) 0.0047467 ( 58)-0.0045784 ( 137)-0.0045714 ( 145)-0.0044772 ( 64) 0.0041884 ( 52)-0.0038277 ( 122) 0.0036848 ( 39)-0.0033314 ( 164)-0.0032650 ( 154) 0.0030577 ( 34)-0.0029863 ( 172) 0.0028980 ( 36)-0.0028972 ( 135)-0.0027632 ( 110) 0.0027193 ( 57) 0.0023364 ( 82) 0.0021829 ( 86)-0.0020716 ( 59) 0.0020536 ( 152) 0.0020401 ( 173) 0.0017362 ( 50) 0.0016897 ( 132)-0.0016788 ( 83)-0.0016658 ( 174)-0.0012879 ( 100) 0.0011491 ( 23)-0.0011452 ( 141)-0.0011316 ( 142) 0.0008612 ( 103)-0.0006853 ( 32) 0.0006649 ( Final one electron symbolic density matrix: 1 2 3 4 5 1 0.999254D+00 2 -0.118198D-03 0.100012D+01 3 -0.376758D-09 0.468283D-05 0.333563D-01 4 -0.206444D-05 0.108394D-06 0.142756D-06 0.186460D+01 5 0.110384D-05 -0.797913D-07 0.320272D-07 0.771128D-06 0.135048D+00 6 0.336084D-05 -0.477672D-06 0.100341D-06 -0.541123D-06 -0.555785D-05 6 6 0.196762D+01 MCSCF converged. Leave Link 510 at Fri Apr 3 09:38:28 2009, MaxMem= 157286400 cpu: 2.3 (Enter /apps/gaussian/g03_e01/g03/l801.exe) Range of M.O.s used for correlation: 1 36 NBasis= 36 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 36 NOA= 21 NOB= 21 NVA= 15 NVB= 15 Leave Link 801 at Fri Apr 3 09:38:30 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 Fri Apr 3 09:38:31 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l1003.exe) NO. OF ORBITALS = 36 NO. OF CORE-ORBITALS = 18 NO. OF VALENCE-ORBITALS = 6 NO. OF VIRTUAL-ORBITALS = 12 One call to fofdir will do it. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 1 NMat= 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 Fri Apr 3 09:38:33 2009, MaxMem= 157286400 cpu: 1.4 (Enter /apps/gaussian/g03_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=3. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha occ. eigenvalues -- 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Alpha virt. eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 H 1S 0.00007 -0.00482 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0.00663 0.00005 -0.00409 0.00016 -0.00307 20 2PY 0.00088 0.00010 -0.00751 -0.00590 -0.00499 21 2PZ 0.00372 0.00000 -0.00002 0.00002 -0.00021 22 6 C 1S 0.00000 0.00000 -0.00235 -0.00543 -0.00117 23 2S 0.00013 -0.00239 0.03643 0.09147 0.01847 24 2PX 0.00002 -0.00542 0.08889 0.08023 0.03459 25 2PY -0.00065 -0.00144 0.02476 0.05092 -0.00739 26 2PZ -0.00124 -0.00002 0.00039 0.00153 -0.00069 27 7 C 1S 0.00009 0.00000 -0.00149 -0.00244 -0.00205 28 2S -0.00359 -0.00149 0.02823 0.05241 0.04274 29 2PX -0.00186 -0.00226 0.04658 0.01705 0.04700 30 2PY -0.00533 -0.00231 0.05044 0.06641 0.01163 31 2PZ 0.01030 -0.00021 0.00495 0.00687 0.00469 32 8 H 1S -0.00539 0.00000 0.00016 0.00022 0.00023 33 9 H 1S -0.00030 0.00000 0.00059 0.00044 0.00049 34 10 H 1S 0.00002 0.00013 -0.00808 -0.01342 0.00000 35 11 H 1S -0.00199 0.00009 -0.00691 -0.00827 -0.00114 36 12 H 1S -0.00005 -0.00734 0.14565 0.00884 0.23889 11 12 13 14 15 11 2PZ 0.89335 12 4 C 1S 0.00001 2.07440 13 2S -0.00093 -0.06429 1.06261 14 2PX 0.00025 0.00000 0.00000 0.68358 15 2PY -0.00102 0.00000 0.00000 0.00000 0.70933 16 2PZ 0.00012 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00001 0.00005 0.00000 18 2S -0.00011 0.00001 -0.00156 -0.00503 0.00011 19 2PX 0.00003 0.00004 -0.00445 -0.00695 0.00018 20 2PY -0.00022 0.00000 -0.00008 -0.00015 -0.00038 21 2PZ -0.00352 0.00001 -0.00121 -0.00100 0.00006 22 6 C 1S -0.00002 0.00000 0.00000 0.00000 0.00000 23 2S 0.00031 0.00000 0.00040 0.00010 0.00006 24 2PX 0.00223 0.00000 -0.00017 -0.00053 -0.00004 25 2PY -0.00062 0.00000 -0.00020 -0.00013 -0.00012 26 2PZ 0.08729 0.00000 -0.00069 -0.00043 -0.00017 27 7 C 1S -0.00020 0.00000 -0.00071 0.00009 -0.00304 28 2S 0.00443 -0.00074 -0.00939 -0.00388 0.06955 29 2PX 0.00518 -0.00017 0.00481 0.00515 0.00678 30 2PY 0.00432 -0.00131 0.00953 -0.00282 0.01926 31 2PZ 0.00300 -0.00264 0.05628 -0.00276 0.10831 32 8 H 1S 0.00001 -0.00720 0.13250 0.18181 0.06424 33 9 H 1S 0.00000 0.00000 0.00004 0.00014 0.00003 34 10 H 1S -0.00027 0.00000 -0.00003 -0.00002 -0.00001 35 11 H 1S -0.00324 0.00005 -0.00164 -0.00284 -0.00666 36 12 H 1S 0.00462 0.00000 0.00004 -0.00002 0.00020 16 17 18 19 20 16 2PZ 0.72908 17 5 C 1S 0.00000 2.07044 18 2S 0.00012 -0.05524 0.85365 19 2PX -0.00082 0.00000 0.00000 0.60163 20 2PY 0.00000 0.00000 0.00000 0.00000 0.60628 21 2PZ 0.00010 0.00000 0.00000 0.00000 0.00000 22 6 C 1S 0.00000 0.00000 -0.00235 -0.00005 -0.00636 23 2S 0.00011 -0.00239 0.03643 0.00109 0.10587 24 2PX 0.00003 -0.00002 0.00013 0.00419 -0.00060 25 2PY -0.00001 -0.00664 0.11007 0.00234 0.13556 26 2PZ 0.00023 -0.00022 0.00384 0.00039 0.01272 27 7 C 1S -0.00131 0.00000 0.00003 0.00004 0.00002 28 2S 0.01663 0.00003 -0.00341 -0.00340 -0.00205 29 2PX 0.00372 0.00010 -0.00882 -0.00684 -0.00158 30 2PY 0.02476 0.00000 0.00002 -0.00187 -0.00003 31 2PZ 0.00949 0.00000 0.00011 0.00021 -0.00003 32 8 H 1S 0.00546 0.00000 0.00016 0.00042 0.00003 33 9 H 1S 0.00002 -0.00734 0.14565 0.14413 0.10822 34 10 H 1S 0.00000 0.00013 -0.00808 -0.00322 -0.00983 35 11 H 1S -0.00507 0.00000 0.00028 0.00044 0.00001 36 12 H 1S 0.00001 0.00000 0.00059 0.00006 0.00085 21 22 23 24 25 21 2PZ 0.89420 22 6 C 1S -0.00020 2.07035 23 2S 0.00329 -0.05306 0.81347 24 2PX 0.00038 0.00000 0.00000 0.61404 25 2PY 0.01470 0.00000 0.00000 0.00000 0.60958 26 2PZ 0.07842 0.00000 0.00000 0.00000 0.00000 27 7 C 1S 0.00000 0.00000 0.00004 0.00010 0.00000 28 2S -0.00006 0.00005 -0.00516 -0.00840 -0.00035 29 2PX -0.00011 0.00013 -0.01132 -0.01044 -0.00004 30 2PY -0.00006 0.00000 -0.00006 -0.00142 -0.00069 31 2PZ -0.00106 0.00000 0.00023 -0.00047 0.00004 32 8 H 1S 0.00002 0.00000 -0.00003 -0.00001 0.00000 33 9 H 1S 0.00001 0.00012 -0.00790 -0.00172 -0.01183 34 10 H 1S -0.00064 -0.00715 0.14356 0.18591 0.05784 35 11 H 1S 0.00002 0.00000 0.00046 0.00076 -0.00001 36 12 H 1S 0.00002 0.00012 -0.00790 -0.00553 -0.00836 26 27 28 29 30 26 2PZ 0.82824 27 7 C 1S 0.00001 2.06753 28 2S -0.00060 -0.05479 0.88811 29 2PX -0.00135 0.00000 0.00000 0.69625 30 2PY 0.00016 0.00000 0.00000 0.00000 0.59053 31 2PZ -0.00171 0.00000 0.00000 0.00000 0.00000 32 8 H 1S 0.00003 0.00006 -0.00306 -0.00462 -0.00203 33 9 H 1S -0.00031 0.00000 0.00024 0.00053 0.00021 34 10 H 1S 0.01160 0.00000 0.00047 0.00075 0.00014 35 11 H 1S -0.00012 -0.00695 0.13305 0.14846 0.01492 36 12 H 1S 0.00002 0.00010 -0.00707 -0.00154 -0.01029 31 32 33 34 35 31 2PZ 0.75242 32 8 H 1S -0.00516 0.59272 33 9 H 1S -0.00001 0.00000 0.58914 34 10 H 1S 0.00002 0.00000 -0.00169 0.58990 35 11 H 1S 0.09488 -0.00206 -0.00002 -0.00003 0.59978 36 12 H 1S -0.00078 0.00000 -0.00003 -0.00169 -0.00094 36 36 12 H 1S 0.58914 Gross orbital populations: 1 1 1 H 1S 0.93526 2 2 C 1S 1.99226 3 2S 1.16044 4 2PX 0.91285 5 2PY 0.98946 6 2PZ 1.02880 7 3 C 1S 1.99295 8 2S 1.16971 9 2PX 0.93009 10 2PY 0.95902 11 2PZ 0.99301 12 4 C 1S 1.99343 13 2S 1.23337 14 2PX 0.95905 15 2PY 0.99450 16 2PZ 0.86270 17 5 C 1S 1.99295 18 2S 1.16971 19 2PX 0.93628 20 2PY 0.95260 21 2PZ 0.99324 22 6 C 1S 1.99279 23 2S 1.14579 24 2PX 0.96871 25 2PY 0.95554 26 2PZ 1.01455 27 7 C 1S 1.99226 28 2S 1.16044 29 2PX 1.00561 30 2PY 0.87803 31 2PZ 1.04747 32 8 H 1S 0.93706 33 9 H 1S 0.93860 34 10 H 1S 0.93764 35 11 H 1S 0.93526 36 12 H 1S 0.93860 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.599779 0.384367 0.000748 -0.016152 -0.019469 0.001090 2 C 0.384367 4.885258 -0.028755 0.305572 0.383458 -0.041238 3 C 0.000748 -0.028755 4.915715 -0.020942 -0.047762 0.490603 4 C -0.016152 0.305572 -0.020942 5.130423 -0.020940 -0.001544 5 C -0.019469 0.383458 -0.047762 -0.020940 4.915729 0.490594 6 C 0.001090 -0.041238 0.490603 -0.001544 0.490594 4.829563 7 C -0.010379 0.237583 0.383462 0.305569 -0.028759 -0.041242 8 H -0.002064 -0.014803 0.000631 0.376824 0.000631 -0.000005 9 H -0.000940 -0.019588 0.001511 0.000223 0.390666 -0.021640 10 H -0.000025 0.001370 -0.021637 -0.000062 -0.021637 0.391754 11 H -0.001684 -0.010380 -0.019469 -0.016152 0.000748 0.001090 12 H -0.000015 0.000966 0.390668 0.000223 0.001511 -0.021639 7 8 9 10 11 12 1 H -0.010379 -0.002064 -0.000940 -0.000025 -0.001684 -0.000015 2 C 0.237583 -0.014803 -0.019588 0.001370 -0.010380 0.000966 3 C 0.383462 0.000631 0.001511 -0.021637 -0.019469 0.390668 4 C 0.305569 0.376824 0.000223 -0.000062 -0.016152 0.000223 5 C -0.028759 0.000631 0.390666 -0.021637 0.000748 0.001511 6 C -0.041242 -0.000005 -0.021640 0.391754 0.001090 -0.021639 7 C 4.885260 -0.014803 0.000966 0.001370 0.384367 -0.019588 8 H -0.014803 0.592722 -0.000005 0.000002 -0.002064 -0.000005 9 H 0.000966 -0.000005 0.589139 -0.001688 -0.000015 -0.000028 10 H 0.001370 0.000002 -0.001688 0.589903 -0.000025 -0.001688 11 H 0.384367 -0.002064 -0.000015 -0.000025 0.599780 -0.000941 12 H -0.019588 -0.000005 -0.000028 -0.001688 -0.000941 0.589136 Mulliken atomic charges: 1 1 H 0.064744 2 C -0.083810 3 C -0.044773 4 C -0.043044 5 C -0.044770 6 C -0.077386 7 C -0.083808 8 H 0.062938 9 H 0.061399 10 H 0.062365 11 H 0.064743 12 H 0.061401 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C -0.019066 3 C 0.016629 4 C 0.019895 5 C 0.016630 6 C -0.015022 7 C -0.019065 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): = 432.9443 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1957 Y= 0.0899 Z= -0.2724 Tot= 0.3473 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.6002 YY= -32.2495 ZZ= -34.4583 XY= 0.4317 XZ= -0.7172 YZ= -0.5899 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1691 YY= 0.5199 ZZ= -1.6889 XY= 0.4317 XZ= -0.7172 YZ= -0.5899 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.8309 YYY= -1.4112 ZZZ= 2.6981 XYY= 0.7731 XXY= 2.0790 XXZ= 1.0079 XZZ= 1.7508 YZZ= 1.0426 YYZ= 0.4618 XYZ= 0.9609 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -253.8938 YYYY= -214.5546 ZZZZ= -66.2849 XXXY= -16.0857 XXXZ= -8.2599 YYYX= -20.7749 YYYZ= -1.3844 ZZZX= -7.4200 ZZZY= 1.4685 XXYY= -75.8292 XXZZ= -55.7853 YYZZ= -47.8824 XXYZ= 1.7155 YYXZ= -2.5419 ZZXY= -6.5288 N-N= 2.052659649740D+02 E-N=-1.883325319457D+03 KE= 4.524779376410D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O 0.00000 15.64762 2 O 0.00000 15.62164 3 O 0.00000 15.64468 4 O 0.00000 15.65055 5 O 0.00000 15.63974 6 O 0.00000 15.64112 7 O 0.00000 1.33791 8 O 0.00000 1.45244 9 O 0.00000 1.43524 10 O 0.00000 1.30618 11 O 0.00000 1.27779 12 O 0.00000 1.16714 13 O 0.00000 0.91018 14 O 0.00000 1.04764 15 O 0.00000 1.24364 16 O 0.00000 1.26134 17 O 0.00000 1.32232 18 O 0.00000 1.27147 19 O 0.00000 1.60265 20 O 0.00000 1.55966 21 O 0.00000 2.59349 22 V 0.00000 1.24087 23 V 0.00000 1.95236 24 V 0.00000 1.35011 25 V 0.00000 2.19827 26 V 0.00000 2.69979 27 V 0.00000 3.05444 28 V 0.00000 2.75074 29 V 0.00000 2.90727 30 V 0.00000 3.31079 31 V 0.00000 2.72575 32 V 0.00000 2.30324 33 V 0.00000 2.87031 34 V 0.00000 2.45798 35 V 0.00000 2.88941 36 V 0.00000 2.89042 Total kinetic energy from orbitals= 2.292688588601D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Apr 3 09:38:35 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Fri Apr 3 09:38:36 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l702.exe) TWLHES: FMTGEN WAS CALLED 157350 TIMES. Leave Link 702 at Fri Apr 3 09:38:38 2009, MaxMem= 157286400 cpu: 1.0 (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= 0 KCalc= 0 KAssym= 0 Leave Link 703 at Fri Apr 3 09:38:39 2009, MaxMem= 157286400 cpu: 0.0 (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 --- -9.7529 -8.1747 -7.0815 -0.0005 -0.0005 0.0003 Low frequencies --- 256.4323 345.8174 546.6439 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 -- 256.4323 345.8174 546.6439 Red. masses -- 2.1174 3.0932 1.2518 Frc consts -- 0.0820 0.2179 0.2204 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.18 -0.28 -0.13 -0.08 -0.02 0.00 0.01 0.03 2 6 0.05 -0.04 -0.12 -0.03 0.00 0.10 0.00 0.01 0.03 3 6 -0.03 -0.07 -0.11 -0.04 0.00 0.12 -0.01 -0.01 -0.04 4 6 -0.08 0.15 -0.01 0.22 0.12 -0.08 0.02 0.02 0.01 5 6 0.06 0.00 0.12 -0.03 -0.01 0.12 -0.01 -0.01 -0.04 6 6 0.00 0.01 0.00 -0.09 -0.07 -0.24 0.01 0.02 0.13 7 6 0.00 -0.05 0.13 -0.02 -0.01 0.10 0.00 0.00 0.03 8 1 -0.08 0.14 -0.01 0.31 0.14 -0.52 0.05 0.02 -0.11 9 1 0.14 0.10 0.54 -0.06 -0.05 -0.16 -0.09 -0.11 -0.68 10 1 -0.02 0.04 0.00 -0.14 -0.12 -0.53 -0.02 -0.01 -0.03 11 1 0.13 -0.04 0.30 -0.13 -0.07 -0.02 0.01 0.00 0.03 12 1 -0.11 -0.14 -0.54 -0.07 -0.05 -0.16 -0.09 -0.11 -0.68 4 5 6 A A A Frequencies -- 582.6461 589.4093 767.2428 Red. masses -- 1.6479 2.8760 5.5104 Frc consts -- 0.3296 0.5887 1.9112 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.05 -0.08 -0.03 0.01 -0.10 0.09 0.27 -0.12 2 6 0.01 -0.02 -0.03 0.01 -0.01 -0.11 0.11 0.34 -0.02 3 6 -0.03 -0.04 -0.16 0.07 0.04 0.22 -0.08 -0.21 0.07 4 6 -0.02 0.04 0.00 -0.14 -0.08 -0.04 -0.02 0.04 0.00 5 6 0.03 0.03 0.16 0.05 0.06 0.21 0.23 -0.04 -0.05 6 6 0.00 0.00 0.00 0.03 0.01 -0.10 0.09 -0.16 0.01 7 6 0.01 -0.01 0.04 0.00 0.00 -0.12 -0.35 0.07 -0.01 8 1 0.00 0.01 0.00 -0.26 -0.10 0.55 0.26 -0.45 0.04 9 1 -0.07 -0.09 -0.67 -0.03 -0.04 -0.41 0.07 -0.23 -0.06 10 1 0.00 0.01 0.00 0.00 -0.02 -0.30 -0.05 0.09 -0.01 11 1 0.06 0.02 0.09 0.01 -0.04 -0.09 -0.29 0.07 0.09 12 1 0.07 0.10 0.67 -0.01 -0.06 -0.41 0.15 -0.16 0.09 7 8 9 A A A Frequencies -- 856.5106 913.2126 936.9134 Red. masses -- 2.2724 2.0886 1.9138 Frc consts -- 0.9822 1.0263 0.9898 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 -0.33 -0.27 0.16 -0.53 -0.31 0.12 -0.18 -0.28 2 6 0.10 -0.09 -0.03 -0.06 -0.10 0.05 0.02 0.03 -0.09 3 6 -0.06 0.08 -0.03 0.07 -0.12 -0.01 0.01 0.14 -0.03 4 6 0.11 0.07 0.06 0.03 0.02 0.03 0.05 -0.08 0.01 5 6 0.04 -0.10 -0.01 -0.07 0.11 -0.03 -0.13 0.06 0.01 6 6 -0.15 -0.08 0.06 0.15 0.09 -0.03 0.05 -0.09 0.01 7 6 -0.03 0.13 -0.05 -0.11 0.00 0.04 -0.04 0.01 0.09 8 1 -0.01 0.05 0.66 0.01 0.02 0.15 0.31 -0.53 0.05 9 1 0.14 0.01 -0.02 -0.12 0.05 -0.02 -0.22 -0.02 0.06 10 1 -0.17 -0.10 -0.06 0.15 0.08 -0.04 0.21 -0.36 0.03 11 1 -0.22 0.19 -0.31 -0.35 0.36 -0.39 0.07 -0.16 0.31 12 1 0.08 0.11 -0.03 -0.02 -0.13 0.00 0.13 0.17 -0.07 10 11 12 A A A Frequencies -- 941.3805 963.8244 1069.2773 Red. masses -- 1.3508 1.6689 1.7937 Frc consts -- 0.7053 0.9134 1.2083 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.06 -0.02 -0.06 0.05 -0.07 0.28 0.08 0.20 2 6 -0.01 0.06 0.00 -0.01 0.12 0.02 0.05 -0.01 0.03 3 6 -0.01 -0.04 -0.02 -0.03 -0.07 0.00 -0.11 0.05 -0.01 4 6 0.02 0.01 -0.07 0.08 0.04 -0.08 -0.03 0.04 0.00 5 6 -0.04 0.01 -0.02 -0.07 0.01 -0.01 0.01 0.12 -0.01 6 6 0.03 0.03 0.11 -0.02 -0.02 -0.06 0.09 -0.16 0.01 7 6 0.05 -0.04 0.01 0.09 -0.07 0.04 -0.01 -0.06 -0.03 8 1 -0.06 0.00 0.34 -0.07 0.02 0.67 -0.29 0.49 -0.04 9 1 -0.07 -0.02 0.17 -0.19 -0.11 -0.05 0.06 0.19 -0.03 10 1 -0.12 -0.14 -0.85 0.08 0.09 0.59 0.26 -0.45 0.04 11 1 0.02 -0.10 -0.01 0.02 -0.09 -0.06 -0.19 -0.23 -0.19 12 1 -0.07 -0.03 0.17 -0.18 -0.11 -0.05 -0.20 0.04 0.01 13 14 15 A A A Frequencies -- 1154.0605 1198.9928 1214.8636 Red. masses -- 2.8957 1.2525 1.4435 Frc consts -- 2.2723 1.0609 1.2552 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.50 -0.13 -0.10 -0.40 0.06 -0.01 -0.12 0.10 0.12 2 6 -0.13 -0.02 0.11 -0.06 -0.03 -0.01 -0.02 -0.02 0.02 3 6 0.01 0.20 -0.06 -0.06 -0.02 0.02 0.08 -0.08 -0.01 4 6 -0.03 -0.03 -0.12 -0.01 0.02 0.00 0.02 0.01 -0.04 5 6 0.18 -0.10 -0.03 0.05 0.04 -0.02 -0.03 0.11 -0.02 6 6 0.09 0.05 -0.02 0.03 -0.05 0.00 -0.08 -0.05 0.02 7 6 -0.09 -0.09 0.12 0.06 0.04 0.01 -0.03 0.00 0.02 8 1 -0.12 -0.04 0.27 0.22 -0.38 0.03 -0.03 0.00 0.16 9 1 0.28 -0.02 -0.03 0.30 0.32 -0.07 0.34 0.54 -0.13 10 1 0.12 0.07 0.05 0.13 -0.22 0.02 -0.09 -0.05 0.04 11 1 -0.36 -0.38 -0.07 0.14 0.38 -0.03 0.02 -0.13 0.14 12 1 0.13 0.25 -0.05 -0.43 -0.09 0.05 0.65 0.01 -0.08 16 17 18 A A A Frequencies -- 1236.9595 1269.4038 1353.2988 Red. masses -- 1.9260 1.3156 3.1053 Frc consts -- 1.7363 1.2491 3.3508 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.41 -0.36 -0.30 0.09 0.47 0.43 0.22 -0.18 0.05 2 6 0.00 0.13 0.06 0.02 -0.05 -0.10 0.13 -0.02 0.17 3 6 0.02 0.03 0.00 0.01 0.01 -0.01 0.09 0.03 0.00 4 6 -0.11 -0.07 -0.09 -0.02 0.04 0.00 -0.14 0.24 -0.02 5 6 0.04 0.01 0.01 -0.01 0.00 0.01 -0.07 -0.06 0.00 6 6 -0.10 -0.06 0.03 -0.01 0.01 0.00 -0.03 0.06 0.00 7 6 0.11 -0.05 0.08 0.02 -0.03 0.11 -0.03 -0.14 -0.16 8 1 -0.08 -0.07 -0.28 0.16 -0.28 0.02 0.37 -0.64 0.06 9 1 0.11 0.09 -0.01 -0.09 -0.09 0.04 0.07 0.10 -0.06 10 1 -0.12 -0.07 -0.01 -0.02 0.03 0.00 0.12 -0.20 0.02 11 1 -0.08 0.49 -0.37 -0.41 0.09 -0.48 0.04 -0.28 -0.01 12 1 0.13 0.05 -0.01 0.13 0.03 -0.03 -0.13 0.00 0.05 19 20 21 A A A Frequencies -- 1380.5917 1422.5639 1471.2515 Red. masses -- 1.6926 1.8792 1.3569 Frc consts -- 1.9008 2.2407 1.7305 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.50 -0.09 -0.42 -0.09 0.17 -0.01 -0.51 0.07 -0.06 2 6 -0.01 0.09 -0.06 0.07 0.07 -0.05 0.10 -0.03 0.03 3 6 0.02 -0.02 0.00 0.11 -0.01 -0.01 -0.06 0.02 0.02 4 6 -0.01 0.01 0.19 0.04 -0.06 0.01 -0.01 0.01 0.00 5 6 -0.01 0.03 0.00 -0.04 -0.10 0.02 0.02 0.06 -0.03 6 6 -0.02 -0.01 0.00 -0.08 0.13 -0.01 -0.01 0.02 0.00 7 6 0.08 -0.06 -0.04 -0.10 -0.02 0.05 -0.02 -0.10 -0.02 8 1 0.10 0.04 -0.22 -0.16 0.27 -0.02 -0.05 0.08 -0.01 9 1 0.03 0.08 -0.01 0.23 0.21 -0.09 -0.30 -0.30 0.07 10 1 -0.02 -0.01 0.00 0.37 -0.63 0.05 0.12 -0.21 0.02 11 1 -0.30 -0.44 -0.39 -0.10 0.16 -0.01 0.19 0.48 0.01 12 1 0.09 -0.01 0.00 -0.30 -0.08 0.08 0.41 0.10 -0.06 22 23 24 A A A Frequencies -- 1585.1212 1640.1805 1681.8064 Red. masses -- 1.7609 3.2387 2.8523 Frc consts -- 2.6069 5.1334 4.7534 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.28 -0.13 0.03 -0.55 -0.07 -0.12 -0.10 0.02 0.07 2 6 -0.11 -0.02 0.01 0.24 -0.06 0.11 -0.05 -0.04 0.01 3 6 -0.08 -0.09 0.02 0.00 -0.07 0.00 0.24 0.03 -0.04 4 6 -0.01 0.01 0.00 -0.12 -0.08 -0.15 0.01 0.01 0.00 5 6 0.12 0.02 -0.01 -0.06 0.03 -0.01 0.14 0.19 -0.05 6 6 -0.06 0.11 -0.01 0.00 0.00 0.00 -0.17 -0.09 0.04 7 6 0.07 0.09 -0.01 0.06 0.25 0.08 -0.06 -0.02 0.00 8 1 0.08 -0.14 0.01 -0.15 -0.11 -0.19 0.00 0.01 0.04 9 1 -0.13 -0.28 0.08 -0.17 -0.07 0.02 -0.41 -0.43 0.12 10 1 0.36 -0.62 0.05 0.00 0.01 0.05 -0.21 -0.12 0.04 11 1 -0.03 -0.31 0.01 -0.33 -0.46 -0.09 -0.04 -0.09 0.08 12 1 0.31 -0.04 -0.05 -0.15 -0.11 0.02 -0.59 -0.13 0.10 25 26 27 A A A Frequencies -- 3693.8624 3699.8970 3714.7726 Red. masses -- 1.0896 1.0919 1.1024 Frc consts -- 8.7595 8.8065 8.9632 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 -0.26 0.26 0.15 0.48 -0.48 0.13 0.41 -0.41 2 6 0.01 0.02 -0.02 -0.01 -0.04 0.04 -0.01 -0.04 0.04 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 4 6 -0.06 -0.04 -0.02 0.00 0.00 0.00 -0.04 -0.02 -0.02 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.03 -0.01 -0.02 0.05 -0.01 -0.04 -0.04 0.02 0.03 8 1 0.71 0.43 0.16 0.00 0.00 0.00 0.44 0.26 0.10 9 1 -0.02 0.02 0.00 0.05 -0.05 0.00 0.07 -0.06 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.01 11 1 -0.28 0.09 0.23 -0.53 0.17 0.43 0.45 -0.14 -0.36 12 1 0.00 -0.03 0.00 0.02 -0.07 0.01 -0.02 0.09 -0.01 28 29 30 A A A Frequencies -- 3734.5019 3742.9147 3761.5791 Red. masses -- 1.0916 1.0923 1.1062 Frc consts -- 8.9697 9.0163 9.2219 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.05 0.05 -0.02 -0.05 0.05 0.01 0.04 -0.04 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.04 0.01 -0.01 0.06 -0.01 -0.01 0.05 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 0.02 0.00 -0.05 0.04 0.00 0.04 -0.04 0.00 6 6 0.06 0.03 -0.01 0.00 0.00 0.00 0.05 0.03 -0.01 7 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 8 1 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.02 0.01 0.00 9 1 0.33 -0.29 0.00 0.53 -0.46 0.00 -0.41 0.36 0.00 10 1 -0.66 -0.37 0.16 0.00 0.00 0.00 -0.53 -0.30 0.13 11 1 -0.06 0.02 0.04 0.05 -0.02 -0.04 0.05 -0.01 -0.04 12 1 -0.08 0.42 -0.06 0.13 -0.68 0.09 0.10 -0.53 0.07 ------------------- - 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 -- 259.24191 380.68740 552.58919 X 0.86175 -0.49989 -0.08661 Y 0.50412 0.86290 0.03546 Z 0.05701 -0.07422 0.99561 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.33410 0.22752 0.15674 Rotational constants (GHZ): 6.96161 4.74074 3.26597 Zero-point vibrational energy 285464.5 (Joules/Mol) 68.22764 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 368.95 497.55 786.50 838.30 848.03 (Kelvin) 1103.89 1232.33 1313.91 1348.01 1354.43 1386.73 1538.45 1660.43 1725.08 1747.92 1779.71 1826.39 1947.09 1986.36 2046.75 2116.80 2280.63 2359.85 2419.74 5314.64 5323.32 5344.72 5373.11 5385.21 5412.07 Zero-point correction= 0.108728 (Hartree/Particle) Thermal correction to Energy= 0.113416 Thermal correction to Enthalpy= 0.114360 Thermal correction to Gibbs Free Energy= 0.081056 Sum of electronic and zero-point Energies= -227.708807 Sum of electronic and thermal Energies= -227.704119 Sum of electronic and thermal Enthalpies= -227.703174 Sum of electronic and thermal Free Energies= -227.736478 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 71.169 17.483 70.093 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.979 Rotational 0.889 2.981 25.503 Vibrational 69.392 11.521 5.611 Vibration 1 0.666 1.752 1.686 Vibration 2 0.724 1.584 1.185 Vibration 3 0.902 1.147 0.551 Vibration 4 0.939 1.069 0.480 Vibration 5 0.947 1.054 0.468 Q Log10(Q) Ln(Q) Total Bot 0.520898D-37 -37.283247 -85.847849 Total V=0 0.534449D+13 12.727906 29.307087 Vib (Bot) 0.229921D-49 -49.638421 -114.296688 Vib (Bot) 1 0.758760D+00 -0.119896 -0.276070 Vib (Bot) 2 0.534960D+00 -0.271679 -0.625564 Vib (Bot) 3 0.288008D+00 -0.540596 -1.244768 Vib (Bot) 4 0.260841D+00 -0.583624 -1.343843 Vib (Bot) 5 0.256093D+00 -0.591602 -1.362213 Vib (V=0) 0.235902D+01 0.372733 0.858248 Vib (V=0) 1 0.140869D+01 0.148815 0.342660 Vib (V=0) 2 0.123224D+01 0.090697 0.208837 Vib (V=0) 3 0.107702D+01 0.032222 0.074195 Vib (V=0) 4 0.106395D+01 0.026921 0.061987 Vib (V=0) 5 0.106177D+01 0.026030 0.059936 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.271012D+08 7.432989 17.115090 Rotational 0.835958D+05 4.922184 11.333749 S0 IR Spectrum 333333 11 1 11 11 1111 1 1 777776 66 5 44 33 2221 1 0 9999 8 7 555 3 2 643109 84 8 72 85 6319 5 6 6431 5 6 884 4 5 235504 20 5 13 13 9759 4 9 4173 7 7 937 6 6 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000021220 -0.000051424 -0.000036567 2 6 0.000034587 0.000154363 -0.000036398 3 6 0.000021998 -0.000105180 -0.000007128 4 6 -0.000023071 -0.000001534 0.000129701 5 6 -0.000081153 0.000068273 -0.000013412 6 6 -0.000109026 -0.000048860 0.000079924 7 6 0.000167665 -0.000052106 -0.000012895 8 1 -0.000001904 -0.000003861 -0.000026375 9 1 -0.000002060 -0.000002273 -0.000014973 10 1 0.000004406 0.000002806 -0.000003859 11 1 -0.000030693 0.000041304 -0.000045633 12 1 -0.000001968 -0.000001508 -0.000012385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167665 RMS 0.000059791 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.862183D-01 2 0.652060D-01 0.253569D+00 3 -0.600960D-01 -0.208312D+00 0.253144D+00 4 -0.855784D-01 -0.591141D-01 0.659121D-01 0.675461D+00 5 -0.615116D-01 -0.252514D+00 0.200340D+00 0.500064D-01 0.642756D+00 6 0.633255D-01 0.193860D+00 -0.255611D+00 0.504535D-01 -0.308665D+00 7 -0.268936D-02 0.258028D-02 0.338346D-02 0.170430D-02 0.278227D-02 8 -0.556160D-03 -0.295438D-02 -0.344900D-02 -0.271845D-03 -0.370872D-01 9 -0.111533D-02 0.934359D-03 0.910407D-04 0.151538D-01 0.194560D-01 10 0.156509D-02 0.550667D-02 0.887591D-02 -0.175835D+00 0.295795D-01 11 0.200555D-01 0.469124D-02 0.262285D-01 -0.152859D-01 -0.707966D-01 12 -0.153938D-01 -0.106030D-01 -0.163417D-01 -0.132230D+00 0.711676D-01 13 0.155583D-02 0.248893D-02 -0.316273D-02 -0.302090D+00 -0.508120D-01 14 -0.274982D-01 0.342152D-03 -0.157031D-02 -0.508059D-01 -0.116244D+00 15 0.212925D-01 -0.201498D-04 0.264632D-02 0.244275D-01 0.239458D-01 16 -0.614633D-02 0.423727D-03 -0.804402D-03 -0.114802D-01 -0.331388D-01 17 0.111166D-02 -0.436576D-03 -0.296024D-03 -0.265791D-01 -0.166509D-01 18 0.165663D-02 0.694414D-03 -0.296379D-04 0.587634D-02 0.617788D-02 19 -0.160392D-02 -0.147080D-01 -0.144906D-01 -0.755760D-01 0.633760D-01 20 0.514954D-02 -0.751721D-02 -0.125935D-01 0.908954D-01 -0.162473D+00 21 -0.108078D-01 0.226714D-01 0.102999D-01 0.640501D-02 0.527705D-02 22 0.162319D-02 0.184223D-03 0.173744D-02 -0.506725D-02 -0.135625D-01 23 -0.712597D-03 0.125053D-02 -0.119711D-02 0.169250D-01 0.924003D-02 24 0.834262D-03 0.160589D-02 0.356659D-02 -0.196421D-01 -0.109774D-01 25 0.173347D-02 0.296509D-05 -0.168591D-03 -0.957604D-02 0.213815D-01 26 0.720638D-03 0.439868D-03 -0.182201D-03 -0.152870D-01 0.120088D-01 27 0.795290D-04 -0.142576D-04 0.823398D-03 -0.260207D-02 -0.483763D-02 28 0.426735D-03 -0.193854D-03 -0.139444D-03 0.453090D-03 0.216674D-02 29 -0.172606D-02 0.882812D-04 -0.741585D-04 0.968595D-03 -0.563394D-02 30 -0.801425D-03 0.256311D-03 0.137918D-03 0.310796D-02 -0.932880D-04 31 0.213319D-02 -0.154248D-02 -0.716710D-04 -0.977043D-02 -0.754077D-02 32 -0.412800D-03 0.337527D-02 0.160984D-02 0.901063D-02 -0.221627D-02 33 0.146288D-02 -0.120715D-02 0.158275D-02 -0.209893D-01 -0.535478D-02 34 0.762208D-03 -0.834256D-03 -0.975501D-03 -0.264479D-02 -0.272674D-02 35 0.174122D-03 -0.334865D-03 -0.503269D-03 -0.462079D-03 -0.388206D-03 36 -0.436936D-03 0.134991D-03 -0.309773D-03 0.412682D-02 0.356388D-02 6 7 8 9 10 6 0.612181D+00 7 -0.485242D-02 0.642025D+00 8 -0.213870D-02 -0.648940D-01 0.914882D+00 9 -0.582592D-02 -0.603148D-01 -0.117443D+00 0.109020D+00 10 -0.179562D+00 -0.646341D-02 -0.639091D-02 -0.241661D-01 0.642717D+00 11 0.755141D-01 -0.234463D-01 -0.149592D-01 -0.997822D-02 0.196335D+00 12 -0.240648D+00 0.121125D-02 0.261157D-02 0.112962D-01 0.233855D+00 13 0.445209D-01 0.673966D-02 0.389984D-01 -0.547621D-02 -0.242385D-01 14 0.270618D-01 0.152052D+00 -0.104945D+00 -0.676608D-02 -0.151044D-01 15 -0.639718D-01 -0.287070D-01 0.165351D-01 0.111426D-01 -0.216365D-01 16 0.818152D-02 -0.316132D+00 0.781168D-01 0.248098D-01 -0.390567D-02 17 0.107651D-01 -0.348005D-01 -0.112775D+00 0.203367D-01 0.128887D-02 18 -0.651782D-03 0.478041D-01 0.182665D-02 -0.425300D-01 -0.106324D-02 19 -0.101350D-02 -0.212149D+00 -0.103743D+00 0.355612D-01 -0.896721D-01 20 0.221730D-01 -0.100923D+00 -0.206392D+00 0.203218D-01 -0.544512D-01 21 -0.669693D-01 0.480867D-01 0.361076D-01 -0.637756D-01 -0.657811D-02 22 0.566939D-02 0.101852D-02 0.000000D+00 0.163977D-02 -0.359053D+00 23 -0.126213D-02 -0.251842D-02 0.578451D-03 -0.277920D-02 -0.175414D+00 24 0.210023D-02 -0.102284D-02 0.108687D-02 -0.333248D-02 -0.391870D-01 25 -0.337058D-02 -0.125001D-02 -0.383423D-02 0.165968D-02 0.915938D-03 26 -0.174741D-02 -0.343089D-02 -0.460349D-02 0.261073D-02 0.572383D-03 27 -0.133746D-02 -0.716205D-03 0.378312D-02 0.497429D-02 0.102800D-02 28 0.133893D-02 -0.120953D-01 -0.213324D-01 0.542021D-02 0.423918D-03 29 0.195780D-02 0.191611D-01 0.149883D-01 -0.517455D-02 0.133905D-02 30 0.738854D-02 -0.379682D-02 -0.829913D-04 0.430076D-03 0.260220D-02 31 0.137784D-01 -0.107081D-01 0.105931D-01 0.838049D-02 0.140671D-01 32 -0.183451D-01 -0.223135D-01 0.139423D-01 0.154460D-01 0.164962D-01 33 0.131658D-01 -0.108220D-02 -0.265171D-02 0.130789D-02 0.275154D-01 34 0.153051D-02 -0.900002D-01 0.733134D-01 -0.155250D-02 -0.521970D-03 35 0.826650D-03 0.757504D-01 -0.460674D+00 0.630353D-01 0.242912D-03 36 0.179076D-03 0.674573D-05 0.638144D-01 -0.227983D-01 -0.168316D-02 11 12 13 14 15 11 0.465039D+00 12 0.148769D+00 0.493240D+00 13 0.594792D-02 -0.546379D-03 0.805629D+00 14 0.231309D-02 -0.205674D-03 -0.159761D+00 0.754755D+00 15 -0.145322D-01 0.118011D-01 -0.600876D-01 -0.900338D-01 0.105495D+00 16 0.148556D-02 0.120070D-02 -0.148700D+00 -0.132602D+00 0.395142D-01 17 -0.543240D-02 0.130803D-02 -0.193653D-01 -0.274582D+00 0.401495D-01 18 -0.277044D-05 0.838195D-03 0.203246D-01 0.608917D-01 -0.481170D-01 19 -0.434008D-02 0.707753D-02 -0.276131D-01 0.219393D-01 0.201632D-01 20 -0.201436D+00 -0.159709D+00 0.147530D-01 -0.871932D-02 0.507414D-02 21 -0.199383D+00 -0.196159D+00 -0.786252D-02 -0.115401D-02 -0.488508D-02 22 -0.179145D+00 -0.825624D-01 -0.332872D-03 -0.174306D-02 -0.114402D-02 23 -0.167679D+00 -0.467170D-01 0.692268D-03 0.207915D-02 0.215593D-02 24 -0.215898D-01 -0.491489D-01 0.564388D-03 -0.226403D-02 -0.347994D-02 25 -0.392600D-03 0.612731D-03 -0.309207D+00 0.203425D+00 0.643205D-02 26 -0.115035D-02 0.104890D-02 0.201277D+00 -0.248682D+00 0.117560D-01 27 -0.246094D-02 -0.206479D-03 0.819056D-02 0.128648D-01 -0.155815D-01 28 0.111743D-02 0.267883D-04 0.746894D-02 0.794765D-02 -0.227334D-02 29 -0.716657D-03 0.104355D-03 -0.329026D-01 -0.397983D-02 0.539054D-02 30 0.159591D-02 -0.469149D-03 0.279741D-02 -0.209562D-02 -0.166830D-03 31 -0.373541D-02 -0.142707D-01 -0.192097D-02 0.183249D-02 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-0.796972D-04 -0.632110D-03 0.406990D-03 -0.292415D-03 32 0.627864D-03 -0.514843D-03 -0.104810D-02 0.103595D-02 -0.102086D-02 33 -0.735378D-03 -0.241106D-03 -0.572182D-04 -0.170788D-03 0.249047D-03 34 0.172871D-02 -0.567761D-04 0.175900D-02 -0.987458D-03 -0.490145D-03 35 0.152082D-04 0.232546D-03 0.988495D-04 0.822641D-03 -0.730808D-03 36 0.194030D-03 0.177678D-02 -0.681491D-03 -0.526786D-03 -0.340514D-02 31 32 33 34 35 31 0.299114D+00 32 -0.702507D-01 0.868085D-01 33 -0.199558D+00 0.669096D-01 0.207012D+00 34 0.109433D-02 0.105403D-02 -0.360367D-03 0.800309D-01 35 0.388372D-03 0.110633D-02 -0.645044D-04 -0.796351D-01 0.467684D+00 36 -0.272784D-05 0.118759D-03 0.796946D-03 0.411320D-02 -0.644535D-01 36 36 0.201352D-01 Leave Link 716 at Fri Apr 3 09:38:40 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000118039 RMS 0.000037103 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 --- 0.00445 0.00724 0.01904 0.02267 0.02766 Eigenvalues --- 0.02824 0.03369 0.04458 0.05532 0.12177 Eigenvalues --- 0.12532 0.13145 0.14195 0.14255 0.16932 Eigenvalues --- 0.19397 0.24370 0.25833 0.31283 0.35212 Eigenvalues --- 0.41472 0.43588 0.47196 0.48064 0.48231 Eigenvalues --- 0.48252 0.49167 0.49240 0.49573 0.76315 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 54.65 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00034615 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04763 -0.00001 0.00000 -0.00002 -0.00002 2.04761 R2 2.82183 0.00007 0.00000 0.00013 0.00013 2.82196 R3 2.86090 0.00009 0.00000 0.00020 0.00020 2.86110 R4 2.65351 0.00012 0.00000 0.00021 0.00021 2.65371 R5 2.86088 0.00009 0.00000 0.00021 0.00021 2.86109 R6 2.04181 0.00000 0.00000 0.00000 0.00000 2.04181 R7 2.82185 0.00007 0.00000 0.00013 0.00013 2.82197 R8 2.04895 -0.00001 0.00000 0.00001 0.00001 2.04896 R9 2.65353 0.00011 0.00000 0.00018 0.00018 2.65371 R10 2.04181 0.00000 0.00000 0.00001 0.00001 2.04181 R11 2.04276 -0.00001 0.00000 -0.00001 -0.00001 2.04275 R12 2.04763 -0.00001 0.00000 -0.00002 -0.00002 2.04761 A1 2.09877 0.00002 0.00000 0.00013 0.00013 2.09890 A2 2.08468 0.00002 0.00000 0.00020 0.00020 2.08489 A3 2.02565 -0.00003 0.00000 -0.00002 -0.00002 2.02563 A4 1.92136 0.00000 0.00000 -0.00001 -0.00001 1.92136 A5 2.20342 0.00000 0.00000 -0.00002 -0.00002 2.20340 A6 2.15831 0.00000 0.00000 0.00003 0.00003 2.15834 A7 1.10698 0.00001 0.00000 0.00004 0.00004 1.10702 A8 2.18868 -0.00004 0.00000 -0.00025 -0.00025 2.18844 A9 2.18869 -0.00004 0.00000 -0.00026 -0.00026 2.18844 A10 1.92138 -0.00001 0.00000 -0.00002 -0.00002 1.92136 A11 2.15831 0.00000 0.00000 0.00003 0.00003 2.15834 A12 2.20340 0.00000 0.00000 -0.00001 -0.00001 2.20339 A13 1.94127 0.00000 0.00000 0.00001 0.00001 1.94128 A14 2.17089 0.00000 0.00000 0.00000 0.00000 2.17089 A15 2.17089 0.00000 0.00000 0.00000 0.00000 2.17089 A16 2.02568 -0.00003 0.00000 -0.00003 -0.00003 2.02566 A17 2.08466 0.00002 0.00000 0.00022 0.00022 2.08488 A18 2.09874 0.00002 0.00000 0.00014 0.00014 2.09888 D1 -1.95594 0.00006 0.00000 0.00087 0.00087 -1.95507 D2 0.06954 0.00002 0.00000 0.00063 0.00063 0.07016 D3 1.59171 0.00002 0.00000 0.00003 0.00003 1.59174 D4 -2.66600 -0.00001 0.00000 -0.00022 -0.00022 -2.66621 D5 2.48193 -0.00002 0.00000 -0.00049 -0.00049 2.48144 D6 -0.67381 -0.00002 0.00000 -0.00016 -0.00016 -0.67397 D7 -1.06226 0.00002 0.00000 0.00033 0.00033 -1.06193 D8 2.06518 0.00002 0.00000 0.00066 0.00066 2.06584 D9 0.01502 0.00003 0.00000 0.00058 0.00058 0.01560 D10 -3.10975 0.00000 0.00000 -0.00009 -0.00009 -3.10985 D11 -3.14089 0.00002 0.00000 0.00070 0.00070 -3.14020 D12 0.01752 0.00000 0.00000 0.00002 0.00002 0.01754 D13 1.06227 -0.00002 0.00000 -0.00038 -0.00038 1.06189 D14 -2.48199 0.00002 0.00000 0.00051 0.00051 -2.48148 D15 -2.06545 -0.00002 0.00000 -0.00049 -0.00049 -2.06594 D16 0.67348 0.00002 0.00000 0.00040 0.00040 0.67388 D17 -1.59175 -0.00002 0.00000 0.00002 0.00002 -1.59173 D18 1.95597 -0.00006 0.00000 -0.00090 -0.00090 1.95507 D19 2.66597 0.00002 0.00000 0.00025 0.00025 2.66622 D20 -0.06950 -0.00002 0.00000 -0.00067 -0.00067 -0.07017 D21 -0.01502 -0.00002 0.00000 -0.00056 -0.00056 -0.01558 D22 3.10975 0.00000 0.00000 0.00011 0.00011 3.10986 D23 3.14117 -0.00002 0.00000 -0.00090 -0.00090 3.14027 D24 -0.01724 0.00000 0.00000 -0.00023 -0.00023 -0.01747 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.001003 0.001800 YES RMS Displacement 0.000346 0.001200 YES Predicted change in Energy=-2.024880D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0836 -DE/DX = 0.0 ! ! R2 R(2,4) 1.4932 -DE/DX = 0.0001 ! ! R3 R(2,5) 1.5139 -DE/DX = 0.0001 ! ! R4 R(3,6) 1.4042 -DE/DX = 0.0001 ! ! R5 R(3,7) 1.5139 -DE/DX = 0.0001 ! ! R6 R(3,12) 1.0805 -DE/DX = 0.0 ! ! R7 R(4,7) 1.4933 -DE/DX = 0.0001 ! ! R8 R(4,8) 1.0843 -DE/DX = 0.0 ! ! R9 R(5,6) 1.4042 -DE/DX = 0.0001 ! ! R10 R(5,9) 1.0805 -DE/DX = 0.0 ! ! R11 R(6,10) 1.081 -DE/DX = 0.0 ! ! R12 R(7,11) 1.0836 -DE/DX = 0.0 ! ! A1 A(1,2,4) 120.2507 -DE/DX = 0.0 ! ! A2 A(1,2,5) 119.4436 -DE/DX = 0.0 ! ! A3 A(4,2,5) 116.0615 -DE/DX = 0.0 ! ! A4 A(6,3,7) 110.086 -DE/DX = 0.0 ! ! A5 A(6,3,12) 126.2466 -DE/DX = 0.0 ! ! A6 A(7,3,12) 123.662 -DE/DX = 0.0 ! ! A7 A(2,4,7) 63.4254 -DE/DX = 0.0 ! ! A8 A(2,4,8) 125.4022 -DE/DX = 0.0 ! ! A9 A(7,4,8) 125.4028 -DE/DX = 0.0 ! ! A10 A(2,5,6) 110.0871 -DE/DX = 0.0 ! ! A11 A(2,5,9) 123.6619 -DE/DX = 0.0 ! ! A12 A(6,5,9) 126.2455 -DE/DX = 0.0 ! ! A13 A(3,6,5) 111.2265 -DE/DX = 0.0 ! ! A14 A(3,6,10) 124.3831 -DE/DX = 0.0 ! ! A15 A(5,6,10) 124.3828 -DE/DX = 0.0 ! ! A16 A(3,7,4) 116.0629 -DE/DX = 0.0 ! ! A17 A(3,7,11) 119.4424 -DE/DX = 0.0 ! ! A18 A(4,7,11) 120.2492 -DE/DX = 0.0 ! ! D1 D(1,2,4,7) -112.0674 -DE/DX = 0.0001 ! ! D2 D(1,2,4,8) 3.9842 -DE/DX = 0.0 ! ! D3 D(5,2,4,7) 91.1981 -DE/DX = 0.0 ! ! D4 D(5,2,4,8) -152.7503 -DE/DX = 0.0 ! ! D5 D(1,2,5,6) 142.2042 -DE/DX = 0.0 ! ! D6 D(1,2,5,9) -38.6066 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) -60.8632 -DE/DX = 0.0 ! ! D8 D(4,2,5,9) 118.3261 -DE/DX = 0.0 ! ! D9 D(7,3,6,5) 0.8607 -DE/DX = 0.0 ! ! D10 D(7,3,6,10) -178.1756 -DE/DX = 0.0 ! ! D11 D(12,3,6,5) -179.9599 -DE/DX = 0.0 ! ! D12 D(12,3,6,10) 1.0038 -DE/DX = 0.0 ! ! D13 D(6,3,7,4) 60.8635 -DE/DX = 0.0 ! ! D14 D(6,3,7,11) -142.2075 -DE/DX = 0.0 ! ! D15 D(12,3,7,4) -118.3414 -DE/DX = 0.0 ! ! D16 D(12,3,7,11) 38.5875 -DE/DX = 0.0 ! ! D17 D(2,4,7,3) -91.2005 -DE/DX = 0.0 ! ! D18 D(2,4,7,11) 112.0687 -DE/DX = -0.0001 ! ! D19 D(8,4,7,3) 152.7488 -DE/DX = 0.0 ! ! D20 D(8,4,7,11) -3.982 -DE/DX = 0.0 ! ! D21 D(2,5,6,3) -0.8606 -DE/DX = 0.0 ! ! D22 D(2,5,6,10) 178.1757 -DE/DX = 0.0 ! ! D23 D(9,5,6,3) 179.9761 -DE/DX = 0.0 ! ! D24 D(9,5,6,10) -0.9876 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Apr 3 09:38:42 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l9999.exe) 1\1\GINC-CX1-50-4-1\Freq\CASSCF\STO-3G\C6H6\ALASORO\03-Apr-2009\0\\#p CAS(6,6)/STO-3G Guess=read Geom=check Freq Pop=Full Nosymm scfcon=7\\S 0\\0,1\H,0.4545141952,1.7597745667,-1.1569532916\C,0.2207911711,1.0093 558662,-0.4110694133\C,-0.0651371158,-1.3730446,0.0046276015\C,1.16797 30284,0.7450548328,0.7126671271\C,-1.2236015221,0.6268494623,-0.167401 7912\C,-1.3226535192,-0.7524204735,0.0766323988\C,1.0054973315,-0.3453 414373,-0.2945342384\H,2.0843093628,1.2922860209,0.9036767271\H,-2.039 6442223,1.3350069162,-0.1720224554\H,-2.2450734404,-1.266958283,0.3066 631011\H,1.8251672446,-0.6064346592,-0.9533724571\H,0.1378574864,-2.42 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LINUS -- GOOD THINGS LAST EIGHT SECONDS .. BAD THINGS LAST THREE WEEKS CHARLIE BROWN -- WHAT ABOUT IN BETWEEN? SNOOPY -- IN BETWEEN YOU SHOULD TAKE A NAP ... Job cpu time: 0 days 0 hours 0 minutes 27.5 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 03 at Fri Apr 3 09:38:43 2009.