Entering Link 1 = C:\G03W\l1.exe PID= 2876. 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. 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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: IA32W-G03RevE.01 11-Sep-2007 23-Mar-2010 ****************************************** %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------- # freq rb3lyp/6-31g(d) geom=connectivity ---------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/7=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------------------- Transition_state_boat_QST2_freq_final ------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 2 B7 1 A6 6 D5 0 H 5 B8 4 A7 3 D6 0 H 6 B9 5 A8 4 D7 0 H 6 B10 5 A9 4 D8 0 H 1 B11 2 A10 3 D9 0 H 3 B12 2 A11 1 D10 0 H 3 B13 2 A12 1 D11 0 H 4 B14 3 A13 2 D12 0 H 4 B15 3 A14 2 D13 0 Variables: B1 1.39318 B2 1.39318 B3 2.20738 B4 1.39318 B5 1.39318 B6 1.08695 B7 1.0908 B8 1.0908 B9 1.08683 B10 1.08695 B11 1.08683 B12 1.08695 B13 1.08683 B14 1.08683 B15 1.08695 A1 122.24862 A2 103.50612 A3 103.50612 A4 122.24862 A5 119.72474 A6 117.15359 A7 117.15359 A8 118.94686 A9 119.72474 A10 118.94686 A11 119.72474 A12 118.94686 A13 90.49039 A14 101.97765 D1 -64.18014 D2 0. D3 64.18014 D4 176.69434 D5 -94.26422 D6 -94.26422 D7 34.03603 D8 -176.69434 D9 -34.03603 D10 -176.69434 D11 34.03603 D12 119.98928 D13 -124.90668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.3932 calculate D2E/DX2 analytically ! ! B2 1.3932 calculate D2E/DX2 analytically ! ! B3 2.2074 calculate D2E/DX2 analytically ! ! B4 1.3932 calculate D2E/DX2 analytically ! ! B5 1.3932 calculate D2E/DX2 analytically ! ! B6 1.0869 calculate D2E/DX2 analytically ! ! B7 1.0908 calculate D2E/DX2 analytically ! ! B8 1.0908 calculate D2E/DX2 analytically ! ! B9 1.0868 calculate D2E/DX2 analytically ! ! B10 1.0869 calculate D2E/DX2 analytically ! ! B11 1.0868 calculate D2E/DX2 analytically ! ! B12 1.0869 calculate D2E/DX2 analytically ! ! B13 1.0868 calculate D2E/DX2 analytically ! ! B14 1.0868 calculate D2E/DX2 analytically ! ! B15 1.0869 calculate D2E/DX2 analytically ! ! A1 122.2486 calculate D2E/DX2 analytically ! ! A2 103.5061 calculate D2E/DX2 analytically ! ! A3 103.5061 calculate D2E/DX2 analytically ! ! A4 122.2486 calculate D2E/DX2 analytically ! ! A5 119.7247 calculate D2E/DX2 analytically ! ! A6 117.1536 calculate D2E/DX2 analytically ! ! A7 117.1536 calculate D2E/DX2 analytically ! ! A8 118.9469 calculate D2E/DX2 analytically ! ! A9 119.7247 calculate D2E/DX2 analytically ! ! A10 118.9469 calculate D2E/DX2 analytically ! ! A11 119.7247 calculate D2E/DX2 analytically ! ! A12 118.9469 calculate D2E/DX2 analytically ! ! A13 90.4904 calculate D2E/DX2 analytically ! ! A14 101.9777 calculate D2E/DX2 analytically ! ! D1 -64.1801 calculate D2E/DX2 analytically ! ! D2 0.0 calculate D2E/DX2 analytically ! ! D3 64.1801 calculate D2E/DX2 analytically ! ! D4 176.6943 calculate D2E/DX2 analytically ! ! D5 -94.2642 calculate D2E/DX2 analytically ! ! D6 -94.2642 calculate D2E/DX2 analytically ! ! D7 34.036 calculate D2E/DX2 analytically ! ! D8 -176.6943 calculate D2E/DX2 analytically ! ! D9 -34.036 calculate D2E/DX2 analytically ! ! D10 -176.6943 calculate D2E/DX2 analytically ! ! D11 34.036 calculate D2E/DX2 analytically ! ! D12 119.9893 calculate D2E/DX2 analytically ! ! D13 -124.9067 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.393184 3 6 0 1.178273 0.000000 2.136579 4 6 0 2.113095 -1.932063 1.621047 5 6 0 1.210415 -2.501651 0.725669 6 6 0 0.934822 -1.932063 -0.515532 7 1 0 -0.942352 -0.054429 -0.538944 8 1 0 -0.902702 -0.356597 1.891003 9 1 0 0.465626 -3.184617 1.136403 10 1 0 1.730822 -1.416031 -1.045900 11 1 0 0.183531 -2.381371 -1.159842 12 1 0 0.788121 0.532316 -0.526023 13 1 0 1.131246 -0.054429 3.221142 14 1 0 2.043689 0.532316 1.750716 15 1 0 2.986390 -1.416031 1.230839 16 1 0 2.257129 -2.381371 2.600245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393184 0.000000 3 C 2.439938 1.393184 0.000000 4 C 3.290263 2.872274 2.207382 0.000000 5 C 2.872274 2.858136 2.872274 1.393184 0.000000 6 C 2.207382 2.872274 3.290263 2.439938 1.393184 7 H 1.086945 2.150374 3.414445 4.186505 3.496076 8 H 2.125541 1.090805 2.125541 3.413210 3.228704 9 H 3.413210 3.228704 3.413210 2.125541 1.090805 10 H 2.468764 3.309082 3.526844 2.743179 2.141927 11 H 2.655154 3.496076 4.186505 3.414445 2.150374 12 H 1.086828 2.141927 2.743179 3.526844 3.309082 13 H 3.414445 2.150374 1.086945 2.655154 3.496076 14 H 2.743179 2.141927 1.086828 2.468764 3.309082 15 H 3.526844 3.309082 2.468764 1.086828 2.141927 16 H 4.186505 3.496076 2.655154 1.086945 2.150374 6 7 8 9 10 6 C 0.000000 7 H 2.655154 0.000000 8 H 3.413210 2.448984 0.000000 9 H 2.125541 3.819328 3.231012 0.000000 10 H 1.086828 3.042503 4.084514 3.080757 0.000000 11 H 1.086945 2.658530 3.819328 2.448984 1.827286 12 H 2.468764 1.827286 3.080757 4.084514 2.225986 13 H 4.186505 4.293956 2.448984 3.819328 4.518971 14 H 3.526844 3.808314 3.080757 4.084514 3.422719 15 H 2.743179 4.518971 4.084514 3.080757 2.599998 16 H 3.414445 5.050331 3.819328 2.448984 3.808314 11 12 13 14 15 11 H 0.000000 12 H 3.042503 0.000000 13 H 5.050331 3.808314 0.000000 14 H 4.518971 2.599998 1.827286 0.000000 15 H 3.808314 3.422719 3.042503 2.225986 0.000000 16 H 4.293956 4.518971 2.658530 3.042503 1.827286 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219969 1.103691 0.176989 2 6 0 0.000000 1.429068 -0.411881 3 6 0 -1.219969 1.103691 0.176989 4 6 0 -1.219969 -1.103691 0.176989 5 6 0 0.000000 -1.429068 -0.411881 6 6 0 1.219969 -1.103691 0.176989 7 1 0 2.146978 1.329265 -0.343800 8 1 0 0.000000 1.615506 -1.486635 9 1 0 0.000000 -1.615506 -1.486635 10 1 0 1.299999 -1.112993 1.260827 11 1 0 2.146978 -1.329265 -0.343800 12 1 0 1.299999 1.112993 1.260827 13 1 0 -2.146978 1.329265 -0.343800 14 1 0 -1.299999 1.112993 1.260827 15 1 0 -1.299999 -1.112993 1.260827 16 1 0 -2.146978 -1.329265 -0.343800 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4431324 3.5647666 2.2796005 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1309421439 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A2) (A1) (B2) (A1) (A1) (B2) (B1) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A2) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) The electronic state of the initial guess is 1-A1. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.543092682 A.U. after 12 cycles Convg = 0.3666D-08 -V/T = 2.0102 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 18 IRICut= 18 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 18 degrees of freedom in the 1st order CPHF. 18 vectors were produced by pass 0. AX will form 18 AO Fock derivatives at one time. 18 vectors were produced by pass 1. 18 vectors were produced by pass 2. 18 vectors were produced by pass 3. 18 vectors were produced by pass 4. 18 vectors were produced by pass 5. 10 vectors were produced by pass 6. 3 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 1.69D-15 Conv= 1.00D-12. Inverted reduced A of dimension 122 with in-core refinement. Isotropic polarizability for W= 0.000000 69.68 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.18442 -10.18442 -10.18441 -10.18441 -10.17264 Alpha occ. eigenvalues -- -10.17261 -0.79548 -0.75765 -0.68433 -0.63891 Alpha occ. eigenvalues -- -0.56262 -0.52554 -0.47613 -0.44918 -0.43518 Alpha occ. eigenvalues -- -0.39887 -0.37900 -0.36753 -0.35432 -0.34039 Alpha occ. eigenvalues -- -0.33404 -0.22857 -0.21288 Alpha virt. eigenvalues -- 0.00181 0.00828 0.09670 0.11583 0.12933 Alpha virt. eigenvalues -- 0.13486 0.14035 0.17735 0.18747 0.19108 Alpha virt. eigenvalues -- 0.19578 0.23223 0.23469 0.26875 0.32848 Alpha virt. eigenvalues -- 0.36270 0.40849 0.48509 0.49961 0.54645 Alpha virt. eigenvalues -- 0.55107 0.55845 0.58274 0.60944 0.62011 Alpha virt. eigenvalues -- 0.64530 0.64819 0.67151 0.70463 0.72803 Alpha virt. eigenvalues -- 0.78190 0.79559 0.83968 0.85406 0.87114 Alpha virt. eigenvalues -- 0.87713 0.88168 0.89972 0.91150 0.92642 Alpha virt. eigenvalues -- 0.94175 0.95475 0.98043 1.01387 1.09273 Alpha virt. eigenvalues -- 1.13641 1.21505 1.21828 1.27743 1.42547 Alpha virt. eigenvalues -- 1.53004 1.53072 1.53200 1.60678 1.64493 Alpha virt. eigenvalues -- 1.73608 1.78197 1.81253 1.86682 1.89384 Alpha virt. eigenvalues -- 1.96336 2.01965 2.05475 2.05830 2.06384 Alpha virt. eigenvalues -- 2.07106 2.13658 2.17976 2.25928 2.25990 Alpha virt. eigenvalues -- 2.30136 2.31344 2.35441 2.50926 2.51922 Alpha virt. eigenvalues -- 2.56672 2.58139 2.76031 2.81152 2.85101 Alpha virt. eigenvalues -- 2.89335 4.11758 4.27090 4.29065 4.38703 Alpha virt. eigenvalues -- 4.42736 4.53534 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092470 0.566528 -0.042842 -0.021170 -0.023241 0.107746 2 C 0.566528 4.723586 0.566528 -0.023241 -0.041446 -0.023241 3 C -0.042842 0.566528 5.092470 0.107746 -0.023241 -0.021170 4 C -0.021170 -0.023241 0.107746 5.092470 0.566528 -0.042842 5 C -0.023241 -0.041446 -0.023241 0.566528 4.723586 0.566528 6 C 0.107746 -0.023241 -0.021170 -0.042842 0.566528 5.092470 7 H 0.364825 -0.025881 0.005215 0.000207 0.000374 -0.007163 8 H -0.054243 0.377142 -0.054243 0.000338 -0.001125 0.000338 9 H 0.000338 -0.001125 0.000338 -0.054243 0.377142 -0.054243 10 H -0.013098 -0.001339 0.001182 -0.008946 -0.035399 0.370472 11 H -0.007163 0.000374 0.000207 0.005215 -0.025881 0.364825 12 H 0.370472 -0.035399 -0.008946 0.001182 -0.001339 -0.013098 13 H 0.005215 -0.025881 0.364825 -0.007163 0.000374 0.000207 14 H -0.008946 -0.035399 0.370472 -0.013098 -0.001339 0.001182 15 H 0.001182 -0.001339 -0.013098 0.370472 -0.035399 -0.008946 16 H 0.000207 0.000374 -0.007163 0.364825 -0.025881 0.005215 7 8 9 10 11 12 1 C 0.364825 -0.054243 0.000338 -0.013098 -0.007163 0.370472 2 C -0.025881 0.377142 -0.001125 -0.001339 0.000374 -0.035399 3 C 0.005215 -0.054243 0.000338 0.001182 0.000207 -0.008946 4 C 0.000207 0.000338 -0.054243 -0.008946 0.005215 0.001182 5 C 0.000374 -0.001125 0.377142 -0.035399 -0.025881 -0.001339 6 C -0.007163 0.000338 -0.054243 0.370472 0.364825 -0.013098 7 H 0.567587 -0.007037 0.000054 0.000860 -0.001465 -0.041564 8 H -0.007037 0.617533 -0.000314 -0.000051 0.000054 0.005752 9 H 0.000054 -0.000314 0.617533 0.005752 -0.007037 -0.000051 10 H 0.000860 -0.000051 0.005752 0.575646 -0.041564 -0.003851 11 H -0.001465 0.000054 -0.007037 -0.041564 0.567587 0.000860 12 H -0.041564 0.005752 -0.000051 -0.003851 0.000860 0.575646 13 H -0.000209 -0.007037 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005752 -0.000051 -0.000173 -0.000008 0.005002 15 H -0.000008 -0.000051 0.005752 0.005002 -0.000054 -0.000173 16 H -0.000002 0.000054 -0.007037 -0.000054 -0.000209 -0.000008 13 14 15 16 1 C 0.005215 -0.008946 0.001182 0.000207 2 C -0.025881 -0.035399 -0.001339 0.000374 3 C 0.364825 0.370472 -0.013098 -0.007163 4 C -0.007163 -0.013098 0.370472 0.364825 5 C 0.000374 -0.001339 -0.035399 -0.025881 6 C 0.000207 0.001182 -0.008946 0.005215 7 H -0.000209 -0.000054 -0.000008 -0.000002 8 H -0.007037 0.005752 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005752 -0.007037 10 H -0.000008 -0.000173 0.005002 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000209 12 H -0.000054 0.005002 -0.000173 -0.000008 13 H 0.567587 -0.041564 0.000860 -0.001465 14 H -0.041564 0.575646 -0.003851 0.000860 15 H 0.000860 -0.003851 0.575646 -0.041564 16 H -0.001465 0.000860 -0.041564 0.567587 Mulliken atomic charges: 1 1 C -0.338280 2 C -0.020240 3 C -0.338280 4 C -0.338280 5 C -0.020240 6 C -0.338280 7 H 0.144261 8 H 0.117138 9 H 0.117138 10 H 0.145570 11 H 0.144261 12 H 0.145570 13 H 0.144261 14 H 0.145570 15 H 0.145570 16 H 0.144261 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.048449 2 C 0.096898 3 C -0.048449 4 C -0.048449 5 C 0.096898 6 C -0.048449 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.081457 2 C -0.122041 3 C 0.081457 4 C 0.081457 5 C -0.122041 6 C 0.081457 7 H -0.008643 8 H 0.004298 9 H 0.004298 10 H -0.013943 11 H -0.008643 12 H -0.013943 13 H -0.008643 14 H -0.013943 15 H -0.013943 16 H -0.008643 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.058872 2 C -0.117744 3 C 0.058872 4 C 0.058872 5 C -0.117744 6 C 0.058872 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 605.6690 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0611 Tot= 0.0611 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5710 YY= -42.4758 ZZ= -35.6112 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3150 YY= -4.5898 ZZ= 2.2748 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2095 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5390 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.5374 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.0704 YYYY= -436.3678 ZZZZ= -94.8141 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -119.4852 XXZZ= -70.2586 YYZZ= -79.0505 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251309421439D+02 E-N=-9.924100535589D+02 KE= 2.321705330001D+02 Symmetry A1 KE= 7.471428468719D+01 Symmetry A2 KE= 3.981795309618D+01 Symmetry B1 KE= 4.133622661813D+01 Symmetry B2 KE= 7.630206859862D+01 Exact polarizability: 80.963 0.000 72.838 0.000 0.000 55.232 Approx polarizability: 140.153 0.000 124.969 0.000 0.000 81.644 Full mass-weighted force constant matrix: Low frequencies --- -530.0248 -14.4357 0.0007 0.0010 0.0013 14.9449 Low frequencies --- 17.5031 135.1453 261.2397 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.2118555 4.5713227 0.5193471 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 B1 A2 A1 Frequencies -- -530.0248 135.0887 261.2397 Red. masses -- 9.1500 2.2434 6.7556 Frc consts -- 1.5145 0.0241 0.2716 IR Inten -- 0.3300 0.0000 0.2847 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.43 -0.01 -0.04 -0.01 0.16 0.01 0.35 0.01 2 6 0.06 0.00 0.00 0.04 0.00 0.00 0.00 0.14 -0.03 3 6 -0.03 -0.43 0.01 -0.04 0.01 -0.16 -0.01 0.35 0.01 4 6 -0.03 0.43 0.01 0.04 0.01 0.16 -0.01 -0.35 0.01 5 6 0.06 0.00 0.00 -0.04 0.00 0.00 0.00 -0.14 -0.03 6 6 -0.03 -0.43 -0.01 0.04 -0.01 -0.16 0.01 -0.35 0.01 7 1 0.01 0.20 -0.02 0.04 0.04 0.33 0.02 0.28 0.01 8 1 0.02 0.00 0.00 0.19 0.00 0.00 0.00 0.20 -0.01 9 1 0.02 0.00 0.00 -0.19 0.00 0.00 0.00 -0.20 -0.01 10 1 -0.03 0.15 -0.02 0.22 -0.11 -0.17 -0.02 -0.13 0.01 11 1 0.01 -0.20 -0.02 -0.04 0.04 -0.33 0.02 -0.28 0.01 12 1 -0.03 -0.15 -0.02 -0.22 -0.11 0.17 -0.02 0.13 0.01 13 1 0.01 -0.20 0.02 0.04 -0.04 -0.33 -0.02 0.28 0.01 14 1 -0.03 0.15 0.02 -0.22 0.11 -0.17 0.02 0.13 0.01 15 1 -0.03 -0.15 0.02 0.22 0.11 0.17 0.02 -0.13 0.01 16 1 0.01 0.20 0.02 -0.04 -0.04 0.33 -0.02 -0.28 0.01 4 5 6 A2 B2 B2 Frequencies -- 339.1374 384.3738 401.5132 Red. masses -- 4.4904 2.0896 1.7245 Frc consts -- 0.3043 0.1819 0.1638 IR Inten -- 0.0000 6.1573 2.0608 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.21 0.05 0.00 0.07 0.09 0.09 0.01 -0.03 2 6 0.13 0.00 0.00 0.00 -0.15 -0.01 0.00 -0.03 0.12 3 6 0.16 -0.21 -0.05 0.00 0.07 0.09 -0.09 0.01 -0.03 4 6 -0.16 -0.21 0.05 0.00 0.07 -0.09 0.09 0.01 0.03 5 6 -0.13 0.00 0.00 0.00 -0.15 0.01 0.00 -0.03 -0.12 6 6 -0.16 0.21 -0.05 0.00 0.07 -0.09 -0.09 0.01 0.03 7 1 0.15 0.24 0.04 0.00 0.02 0.08 -0.04 -0.02 -0.28 8 1 0.17 0.00 0.00 0.00 -0.53 -0.07 0.00 -0.11 0.10 9 1 -0.17 0.00 0.00 0.00 -0.53 0.07 0.00 -0.11 -0.10 10 1 -0.16 0.21 -0.05 0.05 0.25 -0.09 -0.37 0.08 0.05 11 1 -0.15 0.24 -0.04 0.00 0.02 -0.08 0.04 -0.02 0.28 12 1 0.16 0.21 0.05 -0.05 0.25 0.09 0.37 0.08 -0.05 13 1 0.15 -0.24 -0.04 0.00 0.02 0.08 0.04 -0.02 -0.28 14 1 0.16 -0.21 -0.05 0.05 0.25 0.09 -0.37 0.08 -0.05 15 1 -0.16 -0.21 0.05 -0.05 0.25 -0.09 0.37 0.08 0.05 16 1 -0.15 -0.24 0.04 0.00 0.02 -0.08 -0.04 -0.02 0.28 7 8 9 A1 A1 A1 Frequencies -- 403.4610 436.8703 746.6473 Red. masses -- 2.0910 1.8379 1.4087 Frc consts -- 0.2005 0.2067 0.4627 IR Inten -- 0.1534 0.0645 0.0139 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.05 0.09 0.03 -0.02 -0.03 0.00 0.01 2 6 0.00 0.16 0.11 0.00 -0.11 0.08 0.00 0.13 0.00 3 6 -0.04 -0.04 -0.05 -0.09 0.03 -0.02 0.03 0.00 0.01 4 6 -0.04 0.04 -0.05 -0.09 -0.03 -0.02 0.03 0.00 0.01 5 6 0.00 -0.16 0.11 0.00 0.11 0.08 0.00 -0.13 0.00 6 6 0.04 0.04 -0.05 0.09 -0.03 -0.02 -0.03 0.00 0.01 7 1 -0.02 0.07 -0.12 -0.03 -0.01 -0.25 -0.02 -0.38 -0.13 8 1 0.00 0.49 0.17 0.00 -0.30 0.05 0.00 -0.23 -0.06 9 1 0.00 -0.49 0.17 0.00 0.30 0.05 0.00 0.23 -0.06 10 1 0.19 0.17 -0.06 0.33 -0.11 -0.04 0.08 -0.22 0.01 11 1 -0.02 -0.07 -0.12 -0.03 0.01 -0.25 -0.02 0.38 -0.13 12 1 0.19 -0.17 -0.06 0.33 0.11 -0.04 0.08 0.22 0.01 13 1 0.02 0.07 -0.12 0.03 -0.01 -0.25 0.02 -0.38 -0.13 14 1 -0.19 -0.17 -0.06 -0.33 0.11 -0.04 -0.08 0.22 0.01 15 1 -0.19 0.17 -0.06 -0.33 -0.11 -0.04 -0.08 -0.22 0.01 16 1 0.02 -0.07 -0.12 0.03 0.01 -0.25 0.02 0.38 -0.13 10 11 12 B2 B1 B1 Frequencies -- 768.5964 782.7079 831.5140 Red. masses -- 1.4531 1.1064 1.0966 Frc consts -- 0.5058 0.3994 0.4467 IR Inten -- 39.7220 1.7456 23.3913 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.02 0.01 -0.02 -0.04 -0.03 0.00 -0.02 2 6 0.00 0.13 0.01 0.01 0.00 0.00 0.05 0.00 0.00 3 6 0.03 -0.03 0.02 0.01 0.02 0.04 -0.03 0.00 0.02 4 6 -0.03 -0.03 -0.02 0.01 -0.02 0.04 -0.03 0.00 0.02 5 6 0.00 0.13 -0.01 0.01 0.00 0.00 0.05 0.00 0.00 6 6 0.03 -0.03 -0.02 0.01 0.02 -0.04 -0.03 0.00 -0.02 7 1 0.01 -0.39 -0.06 0.07 0.28 0.19 0.06 -0.38 -0.02 8 1 0.00 -0.35 -0.08 -0.06 0.00 0.00 0.07 0.00 0.00 9 1 0.00 -0.35 0.08 -0.06 0.00 0.00 0.07 0.00 0.00 10 1 -0.03 0.14 -0.02 -0.19 0.30 -0.03 -0.05 0.30 -0.02 11 1 -0.01 -0.39 0.06 0.07 -0.28 0.19 0.06 0.38 -0.02 12 1 0.03 0.14 0.02 -0.19 -0.30 -0.03 -0.05 -0.30 -0.02 13 1 -0.01 -0.39 -0.06 0.07 -0.28 -0.19 0.06 0.38 0.02 14 1 -0.03 0.14 0.02 -0.19 0.30 0.03 -0.05 0.30 0.02 15 1 0.03 0.14 -0.02 -0.19 -0.30 0.03 -0.05 -0.30 0.02 16 1 0.01 -0.39 0.06 0.07 0.28 -0.19 0.06 -0.38 0.02 13 14 15 A2 A2 A1 Frequencies -- 864.4589 960.3931 981.6086 Red. masses -- 1.1887 1.0636 1.2370 Frc consts -- 0.5234 0.5780 0.7023 IR Inten -- 0.0000 0.0000 2.4368 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.06 -0.01 -0.01 0.03 0.02 -0.04 -0.01 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.08 0.01 3 6 -0.02 0.00 -0.06 -0.01 0.01 -0.03 -0.02 -0.04 -0.01 4 6 0.02 0.00 0.06 0.01 0.01 0.03 -0.02 0.04 -0.01 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.08 0.01 6 6 0.02 0.00 -0.06 0.01 -0.01 -0.03 0.02 0.04 -0.01 7 1 -0.08 -0.30 -0.17 -0.17 0.20 -0.16 -0.02 0.35 0.07 8 1 0.11 0.00 0.00 0.22 0.00 0.00 0.00 -0.28 -0.06 9 1 -0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.28 -0.06 10 1 -0.16 0.29 -0.05 -0.28 -0.22 -0.01 -0.02 -0.28 0.00 11 1 0.08 -0.30 0.17 0.17 0.20 0.16 -0.02 -0.35 0.07 12 1 0.16 0.29 0.05 0.28 -0.22 0.01 -0.02 0.28 0.00 13 1 -0.08 0.30 0.17 -0.17 -0.20 0.16 0.02 0.35 0.07 14 1 0.16 -0.29 -0.05 0.28 0.22 -0.01 0.02 0.28 0.00 15 1 -0.16 -0.29 0.05 -0.28 0.22 0.01 0.02 -0.28 0.00 16 1 0.08 0.30 -0.17 0.17 -0.20 -0.16 0.02 -0.35 0.07 16 17 18 B1 B2 A2 Frequencies -- 989.0536 1012.8475 1019.9757 Red. masses -- 1.0830 1.3872 1.2414 Frc consts -- 0.6242 0.8384 0.7609 IR Inten -- 0.0945 0.3184 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.03 0.04 0.07 0.01 0.01 -0.07 0.00 2 6 0.00 0.00 0.00 0.00 -0.05 -0.04 0.01 0.00 0.00 3 6 -0.02 0.01 -0.03 -0.04 0.07 0.01 0.01 0.07 0.00 4 6 -0.02 -0.01 -0.03 0.04 0.07 -0.01 -0.01 0.07 0.00 5 6 0.00 0.00 0.00 0.00 -0.05 0.04 -0.01 0.00 0.00 6 6 -0.02 0.01 0.03 -0.04 0.07 -0.01 -0.01 -0.07 0.00 7 1 -0.17 0.16 -0.16 0.15 -0.37 0.03 -0.07 0.33 0.03 8 1 0.27 0.00 0.00 0.00 0.21 0.01 0.01 0.00 0.00 9 1 0.27 0.00 0.00 0.00 0.21 -0.01 -0.01 0.00 0.00 10 1 0.27 0.24 0.01 -0.01 -0.25 -0.01 0.01 0.36 -0.01 11 1 -0.17 -0.16 -0.16 -0.15 -0.37 -0.03 0.07 0.33 -0.03 12 1 0.27 -0.24 0.01 0.01 -0.25 0.01 -0.01 0.36 0.01 13 1 -0.17 -0.16 0.16 -0.15 -0.37 0.03 -0.07 -0.33 -0.03 14 1 0.27 0.24 -0.01 -0.01 -0.25 0.01 -0.01 -0.36 -0.01 15 1 0.27 -0.24 -0.01 0.01 -0.25 -0.01 0.01 -0.36 0.01 16 1 -0.17 0.16 0.16 0.15 -0.37 -0.03 0.07 -0.33 0.03 19 20 21 A1 B2 A1 Frequencies -- 1037.1361 1040.2936 1079.7281 Red. masses -- 1.4288 1.4100 1.3510 Frc consts -- 0.9055 0.8990 0.9280 IR Inten -- 0.1682 42.7943 0.0364 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 0.02 -0.08 0.00 0.03 0.08 -0.01 0.01 2 6 0.00 -0.05 0.00 0.00 -0.06 -0.01 0.00 -0.03 -0.05 3 6 0.09 -0.01 0.02 0.08 0.00 0.03 -0.08 -0.01 0.01 4 6 0.09 0.01 0.02 -0.08 0.00 -0.03 -0.08 0.01 0.01 5 6 0.00 0.05 0.00 0.00 -0.06 0.01 0.00 0.03 -0.05 6 6 -0.09 0.01 0.02 0.08 0.00 -0.03 0.08 0.01 0.01 7 1 -0.25 0.11 -0.21 -0.18 -0.13 -0.20 0.16 -0.13 0.10 8 1 0.00 0.34 0.07 0.00 0.44 0.09 0.00 0.42 0.03 9 1 0.00 -0.34 0.07 0.00 0.44 -0.09 0.00 -0.42 0.03 10 1 0.08 -0.24 0.00 -0.07 0.21 -0.01 -0.03 -0.31 0.03 11 1 -0.25 -0.11 -0.21 0.18 -0.13 0.20 0.16 0.13 0.10 12 1 0.08 0.24 0.00 0.07 0.21 0.01 -0.03 0.31 0.03 13 1 0.25 0.11 -0.21 0.18 -0.13 -0.20 -0.16 -0.13 0.10 14 1 -0.08 0.24 0.00 -0.07 0.21 0.01 0.03 0.31 0.03 15 1 -0.08 -0.24 0.00 0.07 0.21 -0.01 0.03 -0.31 0.03 16 1 0.25 -0.11 -0.21 -0.18 -0.13 0.20 -0.16 0.13 0.10 22 23 24 B2 B1 B2 Frequencies -- 1081.1236 1284.6166 1286.8008 Red. masses -- 1.3352 1.3779 2.1740 Frc consts -- 0.9195 1.3397 2.1209 IR Inten -- 6.9761 0.8605 0.2263 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 0.00 -0.04 -0.01 -0.05 -0.04 0.03 -0.09 2 6 0.00 0.00 0.01 0.09 0.00 0.00 0.00 -0.05 0.17 3 6 0.08 0.04 0.00 -0.04 0.01 0.05 0.04 0.03 -0.09 4 6 -0.08 0.04 0.00 -0.04 -0.01 0.05 -0.04 0.03 0.09 5 6 0.00 0.00 -0.01 0.09 0.00 0.00 0.00 -0.05 -0.17 6 6 0.08 0.04 0.00 -0.04 0.01 -0.05 0.04 0.03 0.09 7 1 -0.18 0.06 -0.16 -0.07 0.06 -0.06 0.02 -0.12 -0.02 8 1 0.00 -0.28 -0.03 0.56 0.00 0.00 0.00 -0.06 0.18 9 1 0.00 -0.28 0.03 0.56 0.00 0.00 0.00 -0.06 -0.18 10 1 -0.09 -0.37 0.02 -0.21 -0.18 -0.04 0.43 0.04 0.07 11 1 0.18 0.06 0.16 -0.07 -0.06 -0.06 -0.02 -0.12 0.02 12 1 0.09 -0.37 -0.02 -0.21 0.18 -0.04 -0.43 0.04 -0.07 13 1 0.18 0.06 -0.16 -0.07 -0.06 0.06 -0.02 -0.12 -0.02 14 1 -0.09 -0.37 -0.02 -0.21 -0.18 0.04 0.43 0.04 -0.07 15 1 0.09 -0.37 0.02 -0.21 0.18 0.04 -0.43 0.04 0.07 16 1 -0.18 0.06 0.16 -0.07 0.06 0.06 0.02 -0.12 0.02 25 26 27 A1 A2 B1 Frequencies -- 1294.0212 1304.8856 1447.5033 Red. masses -- 2.0205 1.2581 1.3226 Frc consts -- 1.9934 1.2621 1.6328 IR Inten -- 0.5704 0.0000 4.0118 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.09 -0.04 0.02 -0.05 -0.01 -0.01 0.03 2 6 0.00 -0.04 0.17 0.05 0.00 0.00 0.11 0.00 0.00 3 6 0.02 0.02 -0.09 -0.04 -0.02 0.05 -0.01 0.01 -0.03 4 6 0.02 -0.02 -0.09 0.04 -0.02 -0.05 -0.01 -0.01 -0.03 5 6 0.00 0.04 0.17 -0.05 0.00 0.00 0.11 0.00 0.00 6 6 -0.02 -0.02 -0.09 0.04 0.02 0.05 -0.01 0.01 0.03 7 1 0.04 -0.09 0.01 -0.03 -0.01 -0.05 -0.20 0.06 -0.27 8 1 0.00 -0.03 0.17 0.63 0.00 0.00 -0.41 0.00 0.00 9 1 0.00 0.03 0.17 -0.63 0.00 0.00 -0.41 0.00 0.00 10 1 -0.41 -0.16 -0.06 0.19 0.04 0.05 -0.20 0.02 0.03 11 1 0.04 0.09 0.01 0.03 -0.01 0.05 -0.20 -0.06 -0.27 12 1 -0.41 0.16 -0.06 -0.19 0.04 -0.05 -0.20 -0.02 0.03 13 1 -0.04 -0.09 0.01 -0.03 0.01 0.05 -0.20 -0.06 0.27 14 1 0.41 0.16 -0.06 -0.19 -0.04 0.05 -0.20 0.02 -0.03 15 1 0.41 -0.16 -0.06 0.19 -0.04 -0.05 -0.20 -0.02 -0.03 16 1 -0.04 0.09 0.01 0.03 0.01 -0.05 -0.20 0.06 0.27 28 29 30 A2 B2 A1 Frequencies -- 1460.0788 1542.6082 1556.8141 Red. masses -- 1.1885 1.3409 1.2926 Frc consts -- 1.4928 1.8800 1.8458 IR Inten -- 0.0000 0.3421 5.4847 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.07 -0.01 0.04 -0.06 0.01 -0.04 2 6 -0.08 0.00 0.00 0.00 0.02 -0.04 0.00 -0.02 0.03 3 6 -0.01 0.01 0.02 -0.07 -0.01 0.04 0.06 0.01 -0.04 4 6 0.01 0.01 -0.02 0.07 -0.01 -0.04 0.06 -0.01 -0.04 5 6 0.08 0.00 0.00 0.00 0.02 0.04 0.00 0.02 0.03 6 6 0.01 -0.01 0.02 -0.07 -0.01 -0.04 -0.06 -0.01 -0.04 7 1 0.20 -0.03 0.31 -0.16 0.03 -0.34 0.15 -0.02 0.33 8 1 0.24 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 9 1 -0.24 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.04 10 1 -0.28 0.05 0.03 0.31 -0.05 -0.07 0.31 -0.07 -0.06 11 1 -0.20 -0.03 -0.31 0.16 0.03 0.34 0.15 0.02 0.33 12 1 0.28 0.05 -0.03 -0.31 -0.05 0.07 0.31 0.07 -0.06 13 1 0.20 0.03 -0.31 0.16 0.03 -0.34 -0.15 -0.02 0.33 14 1 0.28 -0.05 0.03 0.31 -0.05 0.07 -0.31 0.07 -0.06 15 1 -0.28 -0.05 -0.03 -0.31 -0.05 -0.07 -0.31 -0.07 -0.06 16 1 -0.20 0.03 0.31 -0.16 0.03 0.34 -0.15 0.02 0.33 31 32 33 B1 A2 B2 Frequencies -- 1575.1806 1639.2473 3137.9419 Red. masses -- 1.8790 3.4729 1.0836 Frc consts -- 2.7468 5.4984 6.2862 IR Inten -- 0.2019 0.0000 7.8804 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 -0.03 0.14 -0.02 0.04 0.01 0.00 0.00 2 6 0.14 0.00 0.00 -0.26 0.00 0.00 0.00 -0.01 0.06 3 6 -0.09 0.01 0.03 0.14 0.02 -0.04 -0.01 0.00 0.00 4 6 -0.09 -0.01 0.03 -0.14 0.02 0.04 0.01 0.00 0.00 5 6 0.14 0.00 0.00 0.26 0.00 0.00 0.00 -0.01 -0.06 6 6 -0.09 0.01 -0.03 -0.14 -0.02 -0.04 -0.01 0.00 0.00 7 1 0.05 0.05 0.26 0.01 -0.01 -0.20 -0.11 -0.03 0.06 8 1 -0.27 0.00 0.00 0.35 0.00 0.00 0.00 0.12 -0.67 9 1 -0.27 0.00 0.00 -0.35 0.00 0.00 0.00 0.12 0.67 10 1 0.33 -0.09 -0.06 0.29 -0.02 -0.09 0.00 0.00 0.04 11 1 0.05 -0.05 0.26 -0.01 -0.01 0.20 0.11 -0.03 -0.06 12 1 0.33 0.09 -0.06 -0.29 -0.02 0.09 0.00 0.00 -0.04 13 1 0.05 -0.05 -0.26 0.01 0.01 0.20 0.11 -0.03 0.06 14 1 0.33 -0.09 0.06 -0.29 0.02 -0.09 0.00 0.00 -0.04 15 1 0.33 0.09 0.06 0.29 0.02 0.09 0.00 0.00 0.04 16 1 0.05 0.05 -0.26 -0.01 0.01 -0.20 -0.11 -0.03 -0.06 34 35 36 A1 A2 B2 Frequencies -- 3141.1768 3148.1386 3152.2259 Red. masses -- 1.0852 1.0583 1.0623 Frc consts -- 6.3089 6.1796 6.2192 IR Inten -- 33.3928 0.0000 11.3631 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.03 0.00 0.02 0.03 0.00 0.02 2 6 0.00 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.01 0.00 0.00 0.03 0.00 -0.02 -0.03 0.00 0.02 4 6 0.01 0.00 0.00 -0.03 0.00 0.02 0.03 0.00 -0.02 5 6 0.00 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 0.00 0.00 -0.03 0.00 -0.02 -0.03 0.00 -0.02 7 1 0.09 0.02 -0.06 -0.26 -0.06 0.16 -0.25 -0.06 0.15 8 1 0.00 -0.12 0.68 0.00 0.00 0.00 0.00 -0.03 0.15 9 1 0.00 0.12 0.68 0.00 0.00 0.00 0.00 -0.03 -0.15 10 1 0.00 0.00 0.02 0.02 0.00 0.39 0.02 0.01 0.39 11 1 0.09 -0.02 -0.06 0.26 -0.06 -0.16 0.25 -0.06 -0.15 12 1 0.00 0.00 0.02 -0.02 0.00 -0.39 -0.02 0.01 -0.39 13 1 -0.09 0.02 -0.06 -0.26 0.06 -0.16 0.25 -0.06 0.15 14 1 0.00 0.00 0.02 -0.02 0.00 0.39 0.02 0.01 -0.39 15 1 0.00 0.00 0.02 0.02 0.00 -0.39 -0.02 0.01 0.39 16 1 -0.09 -0.02 -0.06 0.26 0.06 0.16 -0.25 -0.06 -0.15 37 38 39 B1 A1 A2 Frequencies -- 3157.6099 3163.3231 3226.4186 Red. masses -- 1.0553 1.0600 1.1165 Frc consts -- 6.1992 6.2495 6.8479 IR Inten -- 31.5366 4.8326 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.02 -0.03 0.00 -0.02 -0.03 -0.01 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.03 -0.01 -0.02 0.03 0.00 -0.02 -0.03 0.01 -0.04 4 6 0.03 0.01 -0.02 0.03 0.00 -0.02 0.03 0.01 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 6 0.03 -0.01 0.02 -0.03 0.00 -0.02 0.03 -0.01 -0.04 7 1 -0.29 -0.07 0.17 0.28 0.06 -0.16 0.33 0.08 -0.19 8 1 0.00 0.00 0.00 0.00 0.02 -0.12 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.02 -0.12 0.00 0.00 0.00 10 1 -0.02 0.00 -0.37 0.02 0.01 0.36 0.03 0.00 0.31 11 1 -0.29 0.07 0.17 0.28 -0.06 -0.16 -0.33 0.08 0.19 12 1 -0.02 0.00 -0.37 0.02 -0.01 0.36 -0.03 0.00 -0.31 13 1 -0.29 0.07 -0.17 -0.28 0.06 -0.16 0.33 -0.08 0.19 14 1 -0.02 0.00 0.37 -0.02 -0.01 0.36 -0.03 0.00 0.31 15 1 -0.02 0.00 0.37 -0.02 0.01 0.36 0.03 0.00 -0.31 16 1 -0.29 -0.07 -0.17 -0.28 -0.06 -0.16 -0.33 -0.08 -0.19 40 41 42 B2 B1 A1 Frequencies -- 3227.5803 3237.7008 3241.5304 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8469 6.8853 6.8984 IR Inten -- 1.2559 14.6711 48.6992 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.04 0.02 0.01 -0.04 -0.02 -0.01 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.03 0.01 -0.04 0.02 -0.01 0.04 0.02 -0.01 0.04 4 6 0.03 0.01 0.04 0.02 0.01 0.04 0.02 0.01 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.03 0.01 0.04 0.02 -0.01 -0.04 -0.02 0.01 0.04 7 1 -0.33 -0.07 0.18 -0.31 -0.07 0.17 0.30 0.07 -0.17 8 1 0.00 -0.02 0.11 0.00 0.00 0.00 0.00 0.02 -0.10 9 1 0.00 -0.02 -0.11 0.00 0.00 0.00 0.00 -0.02 -0.10 10 1 -0.03 0.00 -0.31 0.03 0.00 0.34 -0.03 0.00 -0.34 11 1 0.33 -0.07 -0.18 -0.31 0.07 0.17 0.30 -0.07 -0.17 12 1 0.03 0.00 0.31 0.03 0.00 0.34 -0.03 0.00 -0.34 13 1 0.33 -0.07 0.18 -0.31 0.07 -0.17 -0.30 0.07 -0.17 14 1 -0.03 0.00 0.31 0.03 0.00 -0.34 0.03 0.00 -0.34 15 1 0.03 0.00 -0.31 0.03 0.00 -0.34 0.03 0.00 -0.34 16 1 -0.33 -0.07 -0.18 -0.31 -0.07 -0.17 -0.30 -0.07 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 406.18669 506.27191 791.69188 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.21324 0.17108 0.10940 Rotational constants (GHZ): 4.44313 3.56477 2.27960 1 imaginary frequencies ignored. Zero-point vibrational energy 369545.4 (Joules/Mol) 88.32348 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 194.36 375.87 487.94 553.03 577.69 (Kelvin) 580.49 628.56 1074.26 1105.84 1126.14 1196.36 1243.76 1381.79 1412.31 1423.03 1457.26 1467.52 1492.21 1496.75 1553.49 1555.49 1848.27 1851.42 1861.81 1877.44 2082.63 2100.73 2219.47 2239.91 2266.33 2358.51 4514.79 4519.45 4529.46 4535.34 4543.09 4551.31 4642.09 4643.76 4658.32 4663.83 Zero-point correction= 0.140752 (Hartree/Particle) Thermal correction to Energy= 0.147091 Thermal correction to Enthalpy= 0.148035 Thermal correction to Gibbs Free Energy= 0.111992 Sum of electronic and zero-point Energies= -234.402340 Sum of electronic and thermal Energies= -234.396002 Sum of electronic and thermal Enthalpies= -234.395058 Sum of electronic and thermal Free Energies= -234.431101 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.301 24.530 75.859 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.213 Vibrational 90.523 18.569 11.517 Vibration 1 0.613 1.918 2.872 Vibration 2 0.669 1.744 1.653 Vibration 3 0.719 1.597 1.216 Vibration 4 0.753 1.504 1.022 Vibration 5 0.767 1.467 0.957 Vibration 6 0.769 1.463 0.950 Vibration 7 0.797 1.390 0.837 Q Log10(Q) Ln(Q) Total Bot 0.307130D-51 -51.512678 -118.612324 Total V=0 0.169358D+14 13.228806 30.460451 Vib (Bot) 0.145504D-63 -63.837124 -146.990410 Vib (Bot) 1 0.150716D+01 0.178160 0.410228 Vib (Bot) 2 0.743046D+00 -0.128984 -0.296998 Vib (Bot) 3 0.547820D+00 -0.261362 -0.601809 Vib (Bot) 4 0.468946D+00 -0.328877 -0.757267 Vib (Bot) 5 0.443419D+00 -0.353185 -0.813239 Vib (Bot) 6 0.440647D+00 -0.355910 -0.819512 Vib (Bot) 7 0.396687D+00 -0.401552 -0.924607 Vib (V=0) 0.802342D+01 0.904359 2.082364 Vib (V=0) 1 0.208793D+01 0.319717 0.736175 Vib (V=0) 2 0.139561D+01 0.144764 0.333332 Vib (V=0) 3 0.124169D+01 0.094014 0.216475 Vib (V=0) 4 0.118550D+01 0.073902 0.170165 Vib (V=0) 5 0.116830D+01 0.067553 0.155547 Vib (V=0) 6 0.116646D+01 0.066870 0.153974 Vib (V=0) 7 0.113825D+01 0.056237 0.129491 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.722186D+05 4.858649 11.187453 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025932 0.000017618 -0.000077863 2 6 0.000224814 -0.000048384 -0.000123979 3 6 0.000052015 0.000017618 0.000063479 4 6 0.000058976 0.000003232 0.000059641 5 6 0.000083778 0.000243104 -0.000046202 6 6 -0.000018971 0.000003232 -0.000081702 7 1 -0.000028228 -0.000038950 -0.000012964 8 1 -0.000177473 -0.000042210 0.000097872 9 1 -0.000125745 -0.000149120 0.000069346 10 1 0.000019154 0.000009493 0.000017950 11 1 -0.000049543 0.000005103 -0.000001210 12 1 0.000022871 0.000001809 0.000015899 13 1 -0.000004098 -0.000038950 0.000030792 14 1 -0.000001243 0.000001809 -0.000027827 15 1 -0.000004960 0.000009493 -0.000025777 16 1 -0.000025413 0.000005103 0.000042546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243104 RMS 0.000074084 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000075( 1) 3 C 2 0.000031( 2) 1 0.000004( 16) 4 C 3 -0.000148( 3) 2 -0.000399( 17) 1 -0.000003( 30) 0 5 C 4 0.000049( 4) 3 -0.000397( 18) 2 -0.000033( 31) 0 6 C 5 0.000075( 5) 4 0.000069( 19) 3 -0.000048( 32) 0 7 H 1 0.000033( 6) 2 -0.000008( 20) 3 -0.000066( 33) 0 8 H 2 0.000205( 7) 1 0.000010( 21) 6 -0.000048( 34) 0 9 H 5 0.000205( 8) 4 0.000010( 22) 3 -0.000048( 35) 0 10 H 6 0.000010( 9) 5 -0.000048( 23) 4 -0.000020( 36) 0 11 H 6 0.000033( 10) 5 -0.000008( 24) 4 0.000066( 37) 0 12 H 1 0.000010( 11) 2 -0.000048( 25) 3 0.000020( 38) 0 13 H 3 0.000033( 12) 2 -0.000008( 26) 1 0.000066( 39) 0 14 H 3 0.000010( 13) 2 -0.000048( 27) 1 -0.000020( 40) 0 15 H 4 0.000010( 14) 3 -0.000009( 28) 2 -0.000053( 41) 0 16 H 4 0.000033( 15) 3 -0.000067( 29) 2 0.000037( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000398780 RMS 0.000107497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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 --- -0.14405 0.00953 0.01600 0.03031 0.04870 Eigenvalues --- 0.05669 0.06324 0.06943 0.08981 0.09501 Eigenvalues --- 0.11547 0.12611 0.12996 0.13127 0.14866 Eigenvalues --- 0.17107 0.17268 0.23675 0.29062 0.29599 Eigenvalues --- 0.30023 0.31171 0.31629 0.33943 0.34732 Eigenvalues --- 0.35187 0.35666 0.35740 0.36082 0.36894 Eigenvalues --- 0.36925 0.37018 0.37292 0.38212 0.39411 Eigenvalues --- 0.40495 0.44419 0.49480 0.54495 0.73456 Eigenvalues --- 1.20271 1.41283 Eigenvalue 1 out of range, new value = 0.144048 Eigenvector: 1 B1 0.20912 B2 -0.18383 B3 0.51555 B4 -0.18585 B5 0.20905 B6 0.00404 B7 -0.00213 B8 -0.00160 B9 0.00222 B10 0.00372 B11 0.00142 B12 0.00115 B13 -0.00285 B14 -0.00341 B15 -0.00155 A1 -0.07236 A2 -0.20341 A3 -0.26752 A4 -0.07602 A5 -0.06704 A6 0.00068 A7 0.02267 A8 -0.10765 A9 -0.06833 A10 -0.10698 A11 0.04388 A12 0.04704 A13 -0.12730 A14 -0.01954 D1 0.18960 D2 -0.00192 D3 -0.15288 D4 0.17526 D5 0.05728 D6 -0.00128 D7 0.34172 D8 -0.18558 D9 -0.35228 D10 0.12656 D11 -0.12619 D12 0.00424 D13 0.01959 Angle between quadratic step and forces= 43.91 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.63274 0.00007 0.00000 0.00040 0.00040 2.63314 B2 2.63274 0.00003 0.00000 -0.00020 -0.00020 2.63253 B3 4.17135 -0.00015 0.00000 -0.00035 -0.00035 4.17100 B4 2.63274 0.00005 0.00000 -0.00021 -0.00021 2.63253 B5 2.63274 0.00007 0.00000 0.00040 0.00040 2.63313 B6 2.05403 0.00003 0.00000 0.00007 0.00007 2.05410 B7 2.06132 0.00021 0.00000 0.00060 0.00060 2.06192 B8 2.06132 0.00021 0.00000 0.00060 0.00060 2.06192 B9 2.05381 0.00001 0.00000 0.00003 0.00003 2.05384 B10 2.05403 0.00003 0.00000 0.00007 0.00007 2.05410 B11 2.05381 0.00001 0.00000 0.00003 0.00003 2.05384 B12 2.05403 0.00003 0.00000 0.00007 0.00007 2.05409 B13 2.05381 0.00001 0.00000 0.00002 0.00002 2.05383 B14 2.05381 0.00001 0.00000 0.00002 0.00002 2.05383 B15 2.05403 0.00003 0.00000 0.00006 0.00006 2.05409 A1 2.13364 0.00000 0.00000 0.00026 0.00026 2.13391 A2 1.80652 -0.00040 0.00000 -0.00051 -0.00051 1.80601 A3 1.80652 -0.00040 0.00000 -0.00061 -0.00061 1.80591 A4 2.13364 0.00007 0.00000 0.00025 0.00025 2.13389 A5 2.08959 -0.00001 0.00000 -0.00010 -0.00010 2.08949 A6 2.04472 0.00001 0.00000 -0.00012 -0.00012 2.04459 A7 2.04472 0.00001 0.00000 -0.00009 -0.00009 2.04463 A8 2.07601 -0.00005 0.00000 -0.00029 -0.00029 2.07572 A9 2.08959 -0.00001 0.00000 -0.00010 -0.00010 2.08949 A10 2.07601 -0.00005 0.00000 -0.00029 -0.00029 2.07573 A11 2.08959 -0.00001 0.00000 0.00006 0.00006 2.08965 A12 2.07601 -0.00005 0.00000 -0.00005 -0.00005 2.07596 A13 1.57936 -0.00001 0.00000 0.00009 0.00009 1.57944 A14 1.77985 -0.00007 0.00000 -0.00045 -0.00045 1.77939 D1 -1.12015 0.00000 0.00000 0.00008 0.00008 -1.12007 D2 0.00000 -0.00003 0.00000 -0.00002 -0.00002 -0.00002 D3 1.12015 -0.00005 0.00000 -0.00001 -0.00001 1.12015 D4 3.08390 -0.00007 0.00000 -0.00019 -0.00019 3.08371 D5 -1.64522 -0.00005 0.00000 -0.00004 -0.00004 -1.64526 D6 -1.64522 -0.00005 0.00000 -0.00013 -0.00013 -1.64535 D7 0.59404 -0.00002 0.00000 0.00048 0.00048 0.59452 D8 -3.08390 0.00007 0.00000 0.00017 0.00017 -3.08373 D9 -0.59404 0.00002 0.00000 -0.00049 -0.00049 -0.59453 D10 -3.08390 0.00007 0.00000 0.00066 0.00066 -3.08324 D11 0.59404 -0.00002 0.00000 -0.00023 -0.00023 0.59381 D12 2.09421 -0.00005 0.00000 -0.00009 -0.00009 2.09412 D13 -2.18003 0.00004 0.00000 0.00029 0.00029 -2.17974 Item Value Threshold Converged? Maximum Force 0.000399 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.000655 0.001800 YES RMS Displacement 0.000293 0.001200 YES Predicted change in Energy=-5.600134D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.3932 -DE/DX = 0.0001 ! ! B2 1.3932 -DE/DX = 0.0 ! ! B3 2.2074 -DE/DX = -0.0001 ! ! B4 1.3932 -DE/DX = 0.0 ! ! B5 1.3932 -DE/DX = 0.0001 ! ! B6 1.0869 -DE/DX = 0.0 ! ! B7 1.0908 -DE/DX = 0.0002 ! ! B8 1.0908 -DE/DX = 0.0002 ! ! B9 1.0868 -DE/DX = 0.0 ! ! B10 1.0869 -DE/DX = 0.0 ! ! B11 1.0868 -DE/DX = 0.0 ! ! B12 1.0869 -DE/DX = 0.0 ! ! B13 1.0868 -DE/DX = 0.0 ! ! B14 1.0868 -DE/DX = 0.0 ! ! B15 1.0869 -DE/DX = 0.0 ! ! A1 122.2486 -DE/DX = 0.0 ! ! A2 103.5061 -DE/DX = -0.0004 ! ! A3 103.5061 -DE/DX = -0.0004 ! ! A4 122.2486 -DE/DX = 0.0001 ! ! A5 119.7247 -DE/DX = 0.0 ! ! A6 117.1536 -DE/DX = 0.0 ! ! A7 117.1536 -DE/DX = 0.0 ! ! A8 118.9469 -DE/DX = 0.0 ! ! A9 119.7247 -DE/DX = 0.0 ! ! A10 118.9469 -DE/DX = 0.0 ! ! A11 119.7247 -DE/DX = 0.0 ! ! A12 118.9469 -DE/DX = 0.0 ! ! A13 90.4904 -DE/DX = 0.0 ! ! A14 101.9777 -DE/DX = -0.0001 ! ! D1 -64.1801 -DE/DX = 0.0 ! ! D2 0.0 -DE/DX = 0.0 ! ! D3 64.1801 -DE/DX = 0.0 ! ! D4 176.6943 -DE/DX = -0.0001 ! ! D5 -94.2642 -DE/DX = 0.0 ! ! D6 -94.2642 -DE/DX = 0.0 ! ! D7 34.036 -DE/DX = 0.0 ! ! D8 -176.6943 -DE/DX = 0.0001 ! ! D9 -34.036 -DE/DX = 0.0 ! ! D10 -176.6943 -DE/DX = 0.0001 ! ! D11 34.036 -DE/DX = 0.0 ! ! D12 119.9893 -DE/DX = -0.0001 ! ! D13 -124.9067 -DE/DX = 0.0 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C6H10|PCUSER|23-Mar-2010|1||# freq r b3lyp/6-31g(d) geom=connectivity||Transition_state_boat_QST2_freq_fina l||0,1|C|C,1,B1|C,2,B2,1,A1|C,3,B3,2,A2,1,D1,0|C,4,B4,3,A3,2,D2,0|C,5, B5,4,A4,3,D3,0|H,1,B6,2,A5,3,D4,0|H,2,B7,1,A6,6,D5,0|H,5,B8,4,A7,3,D6, 0|H,6,B9,5,A8,4,D7,0|H,6,B10,5,A9,4,D8,0|H,1,B11,2,A10,3,D9,0|H,3,B12, 2,A11,1,D10,0|H,3,B13,2,A12,1,D11,0|H,4,B14,3,A13,2,D12,0|H,4,B15,3,A1 4,2,D13,0||B1=1.39318428|B2=1.39318428|B3=2.207382|B4=1.39318428|B5=1. 39318428|B6=1.08694549|B7=1.09080488|B8=1.09080488|B9=1.08682848|B10=1 .08694549|B11=1.08682848|B12=1.08694549|B13=1.08682848|B14=1.08682848| B15=1.08694549|A1=122.24862355|A2=103.5061154|A3=103.5061154|A4=122.24 862355|A5=119.72474231|A6=117.15358711|A7=117.15358711|A8=118.94686388 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Job cpu time: 0 days 0 hours 9 minutes 2.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Mar 23 12:33:50 2010.