Entering Link 1 = C:\G03W\l1.exe PID= 4676. 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 24-Mar-2011 ****************************************** --------------------------------------------- # freq rhf/3-21g scrf=check geom=connectivity --------------------------------------------- 1/10=4,30=1,38=1,40=1,46=1,57=2/1,3; 2/17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/7=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=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=1,46=1/3; 99//99; -------------------------------------- Optimisation of chair transition state -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.26533 1.41492 0. H -1.26371 1.81575 0. C 0.26533 0.9748 1.20613 H -0.18698 1.30266 2.12575 H 1.32459 0.81109 1.27783 C 0.26533 0.9748 -1.20613 H -0.18698 1.30266 -2.12575 H 1.32459 0.81109 -1.27783 C 0.26533 -1.41492 0. H 1.26371 -1.81575 0. C -0.26533 -0.9748 1.20613 H 0.18698 -1.30266 2.12575 H -1.32459 -0.81109 1.27783 C -0.26533 -0.9748 -1.20613 H 0.18698 -1.30266 -2.12575 H -1.32459 -0.81109 -1.27783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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 -0.265325 1.414923 0.000000 2 1 0 -1.263714 1.815750 0.000000 3 6 0 0.265325 0.974800 1.206128 4 1 0 -0.186977 1.302655 2.125745 5 1 0 1.324589 0.811089 1.277834 6 6 0 0.265325 0.974800 -1.206128 7 1 0 -0.186977 1.302655 -2.125745 8 1 0 1.324589 0.811089 -1.277834 9 6 0 0.265325 -1.414923 0.000000 10 1 0 1.263714 -1.815750 0.000000 11 6 0 -0.265325 -0.974800 1.206128 12 1 0 0.186977 -1.302655 2.125745 13 1 0 -1.324589 -0.811089 1.277834 14 6 0 -0.265325 -0.974800 -1.206128 15 1 0 0.186977 -1.302655 -2.125745 16 1 0 -1.324589 -0.811089 -1.277834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075845 0.000000 3 C 1.389260 2.121297 0.000000 4 H 2.130149 2.437503 1.075993 0.000000 5 H 2.127276 3.056389 1.074236 1.801505 0.000000 6 C 1.389260 2.121297 2.412256 3.378379 2.705348 7 H 2.130149 2.437503 3.378379 4.251490 3.756437 8 H 2.127276 3.056389 2.705348 3.756437 2.555668 9 C 2.879170 3.574242 2.676849 3.479741 2.776694 10 H 3.574242 4.424442 3.199796 4.043235 2.921789 11 C 2.676849 3.199796 2.020527 2.457363 2.392147 12 H 3.479741 4.043235 2.457363 2.632011 2.545786 13 H 2.776694 2.921789 2.392147 2.545786 3.106381 14 C 2.676849 3.199796 3.146666 4.036622 3.447795 15 H 3.479741 4.043235 4.036622 5.000265 4.164904 16 H 2.776694 2.921789 3.447795 4.164904 4.022567 6 7 8 9 10 6 C 0.000000 7 H 1.075993 0.000000 8 H 1.074236 1.801505 0.000000 9 C 2.676849 3.479741 2.776694 0.000000 10 H 3.199796 4.043235 2.921789 1.075845 0.000000 11 C 3.146666 4.036622 3.447795 1.389260 2.121297 12 H 4.036622 5.000265 4.164904 2.130149 2.437503 13 H 3.447795 4.164904 4.022567 2.127276 3.056389 14 C 2.020527 2.457363 2.392147 1.389260 2.121297 15 H 2.457363 2.632011 2.545786 2.130149 2.437503 16 H 2.392147 2.545786 3.106381 2.127276 3.056389 11 12 13 14 15 11 C 0.000000 12 H 1.075993 0.000000 13 H 1.074236 1.801505 0.000000 14 C 2.412256 3.378379 2.705348 0.000000 15 H 3.378379 4.251490 3.756437 1.075993 0.000000 16 H 2.705348 3.756437 2.555668 1.074236 1.801505 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.265325 1.414923 0.000000 2 1 0 -1.263714 1.815750 0.000000 3 6 0 0.265325 0.974800 1.206128 4 1 0 -0.186977 1.302655 2.125745 5 1 0 1.324589 0.811089 1.277834 6 6 0 0.265325 0.974800 -1.206128 7 1 0 -0.186977 1.302655 -2.125745 8 1 0 1.324589 0.811089 -1.277834 9 6 0 0.265325 -1.414923 0.000000 10 1 0 1.263714 -1.815750 0.000000 11 6 0 -0.265325 -0.974800 1.206128 12 1 0 0.186977 -1.302655 2.125745 13 1 0 -1.324589 -0.811089 1.277834 14 6 0 -0.265325 -0.974800 -1.206128 15 1 0 0.186977 -1.302655 -2.125745 16 1 0 -1.324589 -0.811089 -1.277834 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909985 4.0333746 2.4716211 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7590860310 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (AU) (BG) (BU) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BG) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (BU) (AG) (AU) (BG) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (AU) (BU) (BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (AG) (BU) (BG) The electronic state of the initial guess is 1-AG. 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. Keep R1 integrals in memory in canonical form, NReq= 4895732. SCF Done: E(RHF) = -231.619322447 A.U. after 10 cycles Convg = 0.5594D-08 -V/T = 2.0017 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 4652374. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 4.96D-16 Conv= 1.00D-12. Inverted reduced A of dimension 28 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. 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=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652566. 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. 17 vectors were produced by pass 6. 6 vectors were produced by pass 7. 3 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 2.22D-15 Conv= 1.00D-12. Inverted reduced A of dimension 134 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BU) (AG) (BG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17061 -11.16999 -11.16991 -11.16970 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03226 -0.95520 -0.87202 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65471 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57221 -0.52886 -0.50795 -0.50751 -0.50297 Alpha occ. eigenvalues -- -0.47904 -0.33708 -0.28107 Alpha virt. eigenvalues -- 0.14414 0.20675 0.28004 0.28801 0.30972 Alpha virt. eigenvalues -- 0.32783 0.33094 0.34111 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38826 0.41865 0.53027 0.53983 Alpha virt. eigenvalues -- 0.57310 0.57355 0.88004 0.88843 0.89369 Alpha virt. eigenvalues -- 0.93598 0.97946 0.98266 1.06955 1.07131 Alpha virt. eigenvalues -- 1.07493 1.09163 1.12137 1.14693 1.20023 Alpha virt. eigenvalues -- 1.26120 1.28952 1.29579 1.31545 1.33178 Alpha virt. eigenvalues -- 1.34294 1.38374 1.40629 1.41953 1.43381 Alpha virt. eigenvalues -- 1.45972 1.48867 1.61266 1.62734 1.67689 Alpha virt. eigenvalues -- 1.77723 1.95838 2.00051 2.28234 2.30812 Alpha virt. eigenvalues -- 2.75421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303775 0.407689 0.438440 -0.044486 -0.049735 0.438440 2 H 0.407689 0.468691 -0.042364 -0.002377 0.002273 -0.042364 3 C 0.438440 -0.042364 5.373112 0.387648 0.397093 -0.112875 4 H -0.044486 -0.002377 0.387648 0.471758 -0.024073 0.003386 5 H -0.049735 0.002273 0.397093 -0.024073 0.474380 0.000554 6 C 0.438440 -0.042364 -0.112875 0.003386 0.000554 5.373112 7 H -0.044486 -0.002377 0.003386 -0.000062 -0.000042 0.387648 8 H -0.049735 0.002273 0.000554 -0.000042 0.001855 0.397093 9 C -0.052620 0.000010 -0.055793 0.001083 -0.006392 -0.055793 10 H 0.000010 0.000004 0.000216 -0.000016 0.000397 0.000216 11 C -0.055793 0.000216 0.093310 -0.010540 -0.021008 -0.018444 12 H 0.001083 -0.000016 -0.010540 -0.000292 -0.000563 0.000187 13 H -0.006392 0.000397 -0.021008 -0.000563 0.000959 0.000461 14 C -0.055793 0.000216 -0.018444 0.000187 0.000461 0.093310 15 H 0.001083 -0.000016 0.000187 0.000000 -0.000011 -0.010540 16 H -0.006392 0.000397 0.000461 -0.000011 -0.000005 -0.021008 7 8 9 10 11 12 1 C -0.044486 -0.049735 -0.052620 0.000010 -0.055793 0.001083 2 H -0.002377 0.002273 0.000010 0.000004 0.000216 -0.000016 3 C 0.003386 0.000554 -0.055793 0.000216 0.093310 -0.010540 4 H -0.000062 -0.000042 0.001083 -0.000016 -0.010540 -0.000292 5 H -0.000042 0.001855 -0.006392 0.000397 -0.021008 -0.000563 6 C 0.387648 0.397093 -0.055793 0.000216 -0.018444 0.000187 7 H 0.471758 -0.024073 0.001083 -0.000016 0.000187 0.000000 8 H -0.024073 0.474380 -0.006392 0.000397 0.000461 -0.000011 9 C 0.001083 -0.006392 5.303775 0.407689 0.438440 -0.044486 10 H -0.000016 0.000397 0.407689 0.468691 -0.042364 -0.002377 11 C 0.000187 0.000461 0.438440 -0.042364 5.373112 0.387648 12 H 0.000000 -0.000011 -0.044486 -0.002377 0.387648 0.471758 13 H -0.000011 -0.000005 -0.049735 0.002273 0.397093 -0.024073 14 C -0.010540 -0.021008 0.438440 -0.042364 -0.112875 0.003386 15 H -0.000292 -0.000563 -0.044486 -0.002377 0.003386 -0.000062 16 H -0.000563 0.000959 -0.049735 0.002273 0.000554 -0.000042 13 14 15 16 1 C -0.006392 -0.055793 0.001083 -0.006392 2 H 0.000397 0.000216 -0.000016 0.000397 3 C -0.021008 -0.018444 0.000187 0.000461 4 H -0.000563 0.000187 0.000000 -0.000011 5 H 0.000959 0.000461 -0.000011 -0.000005 6 C 0.000461 0.093310 -0.010540 -0.021008 7 H -0.000011 -0.010540 -0.000292 -0.000563 8 H -0.000005 -0.021008 -0.000563 0.000959 9 C -0.049735 0.438440 -0.044486 -0.049735 10 H 0.002273 -0.042364 -0.002377 0.002273 11 C 0.397093 -0.112875 0.003386 0.000554 12 H -0.024073 0.003386 -0.000062 -0.000042 13 H 0.474380 0.000554 -0.000042 0.001855 14 C 0.000554 5.373112 0.387648 0.397093 15 H -0.000042 0.387648 0.471758 -0.024073 16 H 0.001855 0.397093 -0.024073 0.474380 Mulliken atomic charges: 1 1 C -0.225087 2 H 0.207346 3 C -0.433384 4 H 0.218400 5 H 0.223854 6 C -0.433384 7 H 0.218400 8 H 0.223854 9 C -0.225087 10 H 0.207346 11 C -0.433384 12 H 0.218400 13 H 0.223854 14 C -0.433384 15 H 0.218400 16 H 0.223854 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017741 2 H 0.000000 3 C 0.008870 4 H 0.000000 5 H 0.000000 6 C 0.008870 7 H 0.000000 8 H 0.000000 9 C -0.017741 10 H 0.000000 11 C 0.008870 12 H 0.000000 13 H 0.000000 14 C 0.008870 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.212381 2 H 0.027462 3 C 0.084160 4 H 0.018015 5 H -0.009716 6 C 0.084160 7 H 0.018015 8 H -0.009716 9 C -0.212380 10 H 0.027462 11 C 0.084160 12 H 0.018015 13 H -0.009716 14 C 0.084160 15 H 0.018015 16 H -0.009716 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.184918 2 H 0.000000 3 C 0.092459 4 H 0.000000 5 H 0.000000 6 C 0.092459 7 H 0.000000 8 H 0.000000 9 C -0.184918 10 H 0.000000 11 C 0.092459 12 H 0.000000 13 H 0.000000 14 C 0.092459 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8911 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9130 YY= -44.3362 ZZ= -35.6432 XY= -2.0926 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0511 YY= -5.3720 ZZ= 3.3209 XY= -2.0926 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -86.6104 YYYY= -404.1653 ZZZZ= -308.2006 XXXY= -3.8304 XXXZ= 0.0000 YYYX= -14.8547 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -73.6571 XXZZ= -68.8988 YYZZ= -111.4029 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -4.3987 N-N= 2.317590860310D+02 E-N=-1.001859125563D+03 KE= 2.312267808347D+02 Symmetry AG KE= 7.470576585666D+01 Symmetry BG KE= 3.950873400447D+01 Symmetry AU KE= 4.131930374889D+01 Symmetry BU KE= 7.569297722465D+01 Exact polarizability: 49.659 -5.678 64.265 0.000 0.000 70.939 Approx polarizability: 45.744 -7.244 63.998 0.000 0.000 69.190 Full mass-weighted force constant matrix: Low frequencies --- -818.0280 -4.2424 -0.0016 -0.0006 0.0002 1.9195 Low frequencies --- 2.9753 209.5367 395.9195 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4505278 8.0429646 2.5572834 Diagonal vibrational hyperpolarizability: 0.0000009 -0.0000047 -0.0000132 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 AU AU AG Frequencies -- -818.0280 209.5367 395.9195 Red. masses -- 9.8831 2.2191 6.7629 Frc consts -- 3.8966 0.0574 0.6246 IR Inten -- 5.8593 1.5740 0.0000 Raman Activ -- 0.0000 0.0000 16.9098 Depolar (P) -- 0.0000 0.6942 0.3834 Depolar (U) -- 0.0000 0.8195 0.5543 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.00 0.00 0.06 0.01 0.20 0.00 2 1 0.00 0.00 0.05 0.00 0.00 0.21 0.04 0.26 0.00 3 6 0.06 0.43 -0.07 0.15 -0.04 -0.03 0.05 0.33 0.00 4 1 -0.04 0.00 0.02 0.33 -0.02 0.05 0.02 0.25 0.01 5 1 -0.05 -0.20 -0.05 0.15 -0.17 -0.20 0.01 0.16 -0.02 6 6 -0.06 -0.43 -0.07 -0.15 0.04 -0.03 0.05 0.33 0.00 7 1 0.04 0.00 0.02 -0.33 0.02 0.05 0.02 0.25 -0.01 8 1 0.05 0.20 -0.05 -0.15 0.17 -0.20 0.01 0.16 0.02 9 6 0.00 0.00 0.13 0.00 0.00 0.06 -0.01 -0.20 0.00 10 1 0.00 0.00 0.05 0.00 0.00 0.21 -0.04 -0.26 0.00 11 6 -0.06 -0.43 -0.07 -0.15 0.04 -0.03 -0.05 -0.33 0.00 12 1 0.04 0.00 0.02 -0.33 0.02 0.05 -0.02 -0.25 0.01 13 1 0.05 0.20 -0.05 -0.15 0.17 -0.20 -0.01 -0.16 -0.02 14 6 0.06 0.43 -0.07 0.15 -0.04 -0.03 -0.05 -0.33 0.00 15 1 -0.04 0.00 0.02 0.33 -0.02 0.05 -0.02 -0.25 -0.01 16 1 -0.05 -0.20 -0.05 0.15 -0.17 -0.20 -0.01 -0.16 0.02 4 5 6 BG BU AG Frequencies -- 419.1760 422.0616 497.1162 Red. masses -- 4.3763 1.9980 1.8039 Frc consts -- 0.4531 0.2097 0.2626 IR Inten -- 0.0000 6.3500 0.0000 Raman Activ -- 17.2228 0.0000 3.8812 Depolar (P) -- 0.7500 0.7493 0.5427 Depolar (U) -- 0.8571 0.8567 0.7036 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.14 0.09 0.00 0.11 0.00 0.00 2 1 0.00 0.00 0.11 0.25 0.37 0.00 0.15 0.10 0.00 3 6 0.04 0.20 0.17 -0.06 -0.05 0.05 -0.06 0.00 0.09 4 1 -0.05 0.16 0.14 -0.16 0.02 -0.02 -0.28 0.06 -0.04 5 1 0.05 0.26 0.23 -0.09 -0.18 0.24 -0.08 0.02 0.36 6 6 -0.04 -0.20 0.17 -0.06 -0.05 -0.05 -0.06 0.00 -0.09 7 1 0.05 -0.16 0.14 -0.16 0.02 0.02 -0.28 0.06 0.04 8 1 -0.05 -0.26 0.23 -0.09 -0.18 -0.24 -0.08 0.02 -0.36 9 6 0.00 0.00 -0.12 0.14 0.09 0.00 -0.11 0.00 0.00 10 1 0.00 0.00 -0.11 0.25 0.37 0.00 -0.15 -0.10 0.00 11 6 0.04 0.20 -0.17 -0.06 -0.05 -0.05 0.06 0.00 0.09 12 1 -0.05 0.16 -0.14 -0.16 0.02 0.02 0.28 -0.06 -0.04 13 1 0.05 0.26 -0.23 -0.09 -0.18 -0.24 0.08 -0.02 0.36 14 6 -0.04 -0.20 -0.17 -0.06 -0.05 0.05 0.06 0.00 -0.09 15 1 0.05 -0.16 -0.14 -0.16 0.02 -0.02 0.28 -0.06 0.04 16 1 -0.05 -0.26 -0.23 -0.09 -0.18 0.24 0.08 -0.02 -0.36 7 8 9 BU AG BU Frequencies -- 528.1510 574.8332 876.1705 Red. masses -- 1.5775 2.6379 1.6029 Frc consts -- 0.2593 0.5136 0.7250 IR Inten -- 1.2907 0.0000 171.6703 Raman Activ -- 0.0000 36.1999 0.0000 Depolar (P) -- 0.5350 0.7495 0.7447 Depolar (U) -- 0.6970 0.8568 0.8537 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.10 0.00 -0.01 0.22 0.00 0.02 0.15 0.00 2 1 0.06 0.36 0.00 0.13 0.58 0.00 -0.18 -0.33 0.00 3 6 0.00 -0.05 -0.07 -0.09 -0.06 -0.05 0.01 -0.04 -0.02 4 1 0.24 0.00 0.03 0.02 -0.06 0.01 -0.12 -0.36 0.03 5 1 -0.01 -0.19 -0.27 -0.09 -0.11 -0.11 0.03 0.14 0.03 6 6 0.00 -0.05 0.07 -0.09 -0.06 0.05 0.01 -0.04 0.02 7 1 0.24 0.00 -0.03 0.02 -0.06 -0.01 -0.12 -0.36 -0.03 8 1 -0.01 -0.19 0.27 -0.09 -0.11 0.11 0.03 0.14 -0.03 9 6 -0.05 0.10 0.00 0.01 -0.22 0.00 0.02 0.15 0.00 10 1 0.06 0.36 0.00 -0.13 -0.58 0.00 -0.18 -0.33 0.00 11 6 0.00 -0.05 0.07 0.09 0.06 -0.05 0.01 -0.04 0.02 12 1 0.24 0.00 -0.03 -0.02 0.06 0.01 -0.12 -0.36 -0.03 13 1 -0.01 -0.19 0.27 0.09 0.11 -0.11 0.03 0.14 -0.03 14 6 0.00 -0.05 -0.07 0.09 0.06 0.05 0.01 -0.04 -0.02 15 1 0.24 0.00 0.03 -0.02 0.06 -0.01 -0.12 -0.36 0.03 16 1 -0.01 -0.19 -0.27 0.09 0.11 0.11 0.03 0.14 0.03 10 11 12 AG AU BG Frequencies -- 876.6195 905.1733 909.6642 Red. masses -- 1.3911 1.1815 1.1447 Frc consts -- 0.6298 0.5704 0.5581 IR Inten -- 0.0000 30.2347 0.0000 Raman Activ -- 9.7554 0.0000 0.7417 Depolar (P) -- 0.7223 0.5352 0.7500 Depolar (U) -- 0.8387 0.6973 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.11 0.00 0.00 0.00 0.06 0.00 0.00 0.02 2 1 0.16 0.41 0.00 0.00 0.00 0.11 0.00 0.00 -0.06 3 6 -0.02 0.01 0.04 -0.01 -0.02 -0.04 -0.04 0.02 0.03 4 1 0.16 0.31 0.02 -0.17 -0.42 0.02 0.26 0.20 0.11 5 1 -0.04 -0.14 -0.06 -0.05 -0.18 0.03 -0.08 -0.29 -0.20 6 6 -0.02 0.01 -0.04 0.01 0.02 -0.04 0.04 -0.02 0.03 7 1 0.16 0.31 -0.02 0.17 0.42 0.02 -0.26 -0.20 0.11 8 1 -0.04 -0.14 0.06 0.05 0.18 0.03 0.08 0.29 -0.20 9 6 0.05 0.11 0.00 0.00 0.00 0.06 0.00 0.00 -0.02 10 1 -0.16 -0.41 0.00 0.00 0.00 0.11 0.00 0.00 0.06 11 6 0.02 -0.01 0.04 0.01 0.02 -0.04 -0.04 0.02 -0.03 12 1 -0.16 -0.31 0.02 0.17 0.42 0.02 0.26 0.20 -0.11 13 1 0.04 0.14 -0.06 0.05 0.18 0.03 -0.08 -0.29 0.20 14 6 0.02 -0.01 -0.04 -0.01 -0.02 -0.04 0.04 -0.02 -0.03 15 1 -0.16 -0.31 -0.02 -0.17 -0.42 0.02 -0.26 -0.20 -0.11 16 1 0.04 0.14 0.06 -0.05 -0.18 0.03 0.08 0.29 0.20 13 14 15 AU AG BU Frequencies -- 1019.1755 1087.1790 1097.1250 Red. masses -- 1.2973 1.9463 1.2729 Frc consts -- 0.7939 1.3554 0.9027 IR Inten -- 3.4753 0.0000 38.4184 Raman Activ -- 0.0000 36.3845 0.0000 Depolar (P) -- 0.2153 0.1283 0.5507 Depolar (U) -- 0.3543 0.2274 0.7103 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.10 0.00 -0.03 -0.04 0.00 2 1 0.00 0.00 -0.20 -0.19 -0.33 0.00 0.16 0.42 0.00 3 6 -0.08 0.00 0.01 -0.02 -0.03 0.12 0.02 -0.01 -0.06 4 1 0.23 0.01 0.15 0.28 0.14 0.22 -0.20 -0.11 -0.14 5 1 -0.10 -0.24 -0.29 0.01 0.02 -0.09 0.05 0.24 0.08 6 6 0.08 0.00 0.01 -0.02 -0.03 -0.12 0.02 -0.01 0.06 7 1 -0.23 -0.01 0.15 0.28 0.14 -0.22 -0.20 -0.11 0.14 8 1 0.10 0.24 -0.29 0.01 0.02 0.09 0.05 0.24 -0.08 9 6 0.00 0.00 0.02 0.00 -0.10 0.00 -0.03 -0.04 0.00 10 1 0.00 0.00 -0.20 0.19 0.33 0.00 0.16 0.42 0.00 11 6 0.08 0.00 0.01 0.02 0.03 0.12 0.02 -0.01 0.06 12 1 -0.23 -0.01 0.15 -0.28 -0.14 0.22 -0.20 -0.11 0.14 13 1 0.10 0.24 -0.29 -0.01 -0.02 -0.09 0.05 0.24 -0.08 14 6 -0.08 0.00 0.01 0.02 0.03 -0.12 0.02 -0.01 -0.06 15 1 0.23 0.01 0.15 -0.28 -0.14 -0.22 -0.20 -0.11 -0.14 16 1 -0.10 -0.24 -0.29 -0.01 -0.02 0.09 0.05 0.24 0.08 16 17 18 BG BU AU Frequencies -- 1107.4338 1135.3782 1137.3036 Red. masses -- 1.0524 1.7034 1.0262 Frc consts -- 0.7605 1.2938 0.7820 IR Inten -- 0.0000 4.2725 2.7770 Raman Activ -- 3.5607 0.0000 0.0000 Depolar (P) -- 0.7500 0.4583 0.6330 Depolar (U) -- 0.8571 0.6285 0.7753 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.07 0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.26 -0.06 -0.32 0.00 0.00 0.00 -0.16 3 6 0.03 -0.01 -0.01 -0.02 -0.02 -0.11 0.01 0.01 0.01 4 1 -0.10 0.26 -0.16 -0.09 0.31 -0.27 0.05 -0.24 0.12 5 1 -0.03 -0.23 0.25 -0.04 -0.04 0.02 0.08 0.35 -0.18 6 6 -0.03 0.01 -0.01 -0.02 -0.02 0.11 -0.01 -0.01 0.01 7 1 0.10 -0.26 -0.16 -0.09 0.31 0.27 -0.05 0.24 0.12 8 1 0.03 0.23 0.25 -0.04 -0.04 -0.02 -0.08 -0.35 -0.18 9 6 0.00 0.00 0.00 0.07 0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.26 -0.06 -0.32 0.00 0.00 0.00 -0.16 11 6 0.03 -0.01 0.01 -0.02 -0.02 0.11 -0.01 -0.01 0.01 12 1 -0.10 0.26 0.16 -0.09 0.31 0.27 -0.05 0.24 0.12 13 1 -0.03 -0.23 -0.25 -0.04 -0.04 -0.02 -0.08 -0.35 -0.18 14 6 -0.03 0.01 0.01 -0.02 -0.02 -0.11 0.01 0.01 0.01 15 1 0.10 -0.26 0.16 -0.09 0.31 -0.27 0.05 -0.24 0.12 16 1 0.03 0.23 -0.25 -0.04 -0.04 0.02 0.08 0.35 -0.18 19 20 21 AG AG BG Frequencies -- 1164.9113 1221.9646 1247.3271 Red. masses -- 1.2576 1.1708 1.2330 Frc consts -- 1.0055 1.0301 1.1303 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9739 12.5971 7.7119 Depolar (P) -- 0.6641 0.0862 0.7500 Depolar (U) -- 0.7981 0.1588 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.00 0.04 0.00 0.00 0.00 0.00 -0.02 2 1 0.05 0.19 0.00 -0.08 -0.28 0.00 0.00 0.00 0.01 3 6 0.02 0.03 0.06 -0.04 0.03 -0.03 0.02 0.07 -0.01 4 1 0.00 -0.40 0.20 -0.01 0.04 -0.02 -0.09 -0.34 0.06 5 1 -0.01 -0.16 0.01 -0.12 -0.43 -0.03 -0.05 -0.33 0.05 6 6 0.02 0.03 -0.06 -0.04 0.03 0.03 -0.02 -0.07 -0.01 7 1 0.00 -0.40 -0.20 -0.01 0.04 0.02 0.09 0.34 0.06 8 1 -0.01 -0.16 -0.01 -0.12 -0.43 0.03 0.05 0.33 0.05 9 6 0.04 0.03 0.00 -0.04 0.00 0.00 0.00 0.00 0.02 10 1 -0.05 -0.19 0.00 0.08 0.28 0.00 0.00 0.00 -0.01 11 6 -0.02 -0.03 0.06 0.04 -0.03 -0.03 0.02 0.07 0.01 12 1 0.00 0.40 0.20 0.01 -0.04 -0.02 -0.09 -0.34 -0.06 13 1 0.01 0.16 0.01 0.12 0.43 -0.03 -0.05 -0.33 -0.05 14 6 -0.02 -0.03 -0.06 0.04 -0.03 0.03 -0.02 -0.07 0.01 15 1 0.00 0.40 -0.20 0.01 -0.04 0.02 0.09 0.34 -0.06 16 1 0.01 0.16 -0.01 0.12 0.43 0.03 0.05 0.33 -0.05 22 23 24 BU AU AG Frequencies -- 1267.1309 1367.7921 1391.5711 Red. masses -- 1.3422 1.4594 1.8722 Frc consts -- 1.2697 1.6086 2.1360 IR Inten -- 6.2039 2.9362 0.0000 Raman Activ -- 0.0000 0.0000 23.8912 Depolar (P) -- 0.7470 0.1618 0.2107 Depolar (U) -- 0.8552 0.2786 0.3480 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 0.00 0.00 0.10 -0.14 0.07 0.00 2 1 0.00 0.02 0.00 0.00 0.00 0.52 -0.17 0.02 0.00 3 6 -0.02 -0.07 0.04 -0.06 -0.01 -0.05 0.08 -0.03 0.01 4 1 0.14 0.23 0.03 -0.02 0.14 -0.09 -0.06 0.12 -0.10 5 1 0.07 0.40 -0.08 -0.02 0.19 -0.19 0.03 -0.19 0.39 6 6 -0.02 -0.07 -0.04 0.06 0.01 -0.05 0.08 -0.03 -0.01 7 1 0.14 0.23 -0.03 0.02 -0.14 -0.09 -0.06 0.12 0.10 8 1 0.07 0.40 0.08 0.02 -0.19 -0.19 0.03 -0.19 -0.39 9 6 0.01 0.03 0.00 0.00 0.00 0.10 0.14 -0.07 0.00 10 1 0.00 0.02 0.00 0.00 0.00 0.52 0.17 -0.02 0.00 11 6 -0.02 -0.07 -0.04 0.06 0.01 -0.05 -0.08 0.03 0.01 12 1 0.14 0.23 -0.03 0.02 -0.14 -0.09 0.06 -0.12 -0.10 13 1 0.07 0.40 0.08 0.02 -0.19 -0.19 -0.03 0.19 0.39 14 6 -0.02 -0.07 0.04 -0.06 -0.01 -0.05 -0.08 0.03 -0.01 15 1 0.14 0.23 0.03 -0.02 0.14 -0.09 0.06 -0.12 0.10 16 1 0.07 0.40 -0.08 -0.02 0.19 -0.19 -0.03 0.19 -0.39 25 26 27 BG BU AU Frequencies -- 1411.8246 1414.4329 1575.2081 Red. masses -- 1.3654 1.9621 1.4008 Frc consts -- 1.6035 2.3128 2.0479 IR Inten -- 0.0000 1.1718 4.9145 Raman Activ -- 26.1129 0.0000 0.0000 Depolar (P) -- 0.7500 0.6229 0.4582 Depolar (U) -- 0.8571 0.7676 0.6285 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.15 -0.07 0.00 0.00 0.00 0.12 2 1 0.00 0.00 -0.62 0.17 -0.03 0.00 0.00 0.00 -0.50 3 6 0.05 -0.03 0.05 -0.08 0.05 -0.03 0.02 -0.02 -0.01 4 1 0.06 0.04 0.03 0.01 -0.21 0.09 -0.21 0.12 -0.19 5 1 0.04 -0.07 0.20 -0.04 0.12 -0.38 0.03 0.00 -0.14 6 6 -0.05 0.03 0.05 -0.08 0.05 0.03 -0.02 0.02 -0.01 7 1 -0.06 -0.04 0.03 0.01 -0.21 -0.09 0.21 -0.12 -0.19 8 1 -0.04 0.07 0.20 -0.04 0.12 0.38 -0.03 0.00 -0.14 9 6 0.00 0.00 0.07 0.15 -0.07 0.00 0.00 0.00 0.12 10 1 0.00 0.00 0.62 0.17 -0.03 0.00 0.00 0.00 -0.50 11 6 0.05 -0.03 -0.05 -0.08 0.05 0.03 -0.02 0.02 -0.01 12 1 0.06 0.04 -0.03 0.01 -0.21 -0.09 0.21 -0.12 -0.19 13 1 0.04 -0.07 -0.20 -0.04 0.12 0.38 -0.03 0.00 -0.14 14 6 -0.05 0.03 -0.05 -0.08 0.05 -0.03 0.02 -0.02 -0.01 15 1 -0.06 -0.04 -0.03 0.01 -0.21 0.09 -0.21 0.12 -0.19 16 1 -0.04 0.07 -0.20 -0.04 0.12 -0.38 0.03 0.00 -0.14 28 29 30 BG AU BU Frequencies -- 1605.9517 1677.7029 1679.4618 Red. masses -- 1.2441 1.4322 1.2231 Frc consts -- 1.8905 2.3751 2.0327 IR Inten -- 0.0000 0.1977 11.5384 Raman Activ -- 18.3265 0.0000 0.0000 Depolar (P) -- 0.7500 0.7486 0.7497 Depolar (U) -- 0.8571 0.8562 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 0.00 0.00 0.09 -0.02 0.02 0.00 2 1 0.00 0.00 0.30 0.00 0.00 -0.21 -0.03 0.01 0.00 3 6 -0.02 0.00 0.00 -0.03 -0.01 -0.07 0.03 -0.01 0.06 4 1 0.29 -0.07 0.19 0.29 0.01 0.08 -0.32 0.07 -0.15 5 1 -0.01 0.08 0.26 -0.03 0.11 0.34 0.04 -0.07 -0.33 6 6 0.02 0.00 0.00 0.03 0.01 -0.07 0.03 -0.01 -0.06 7 1 -0.29 0.07 0.19 -0.29 -0.01 0.08 -0.32 0.07 0.15 8 1 0.01 -0.08 0.26 0.03 -0.11 0.34 0.04 -0.07 0.33 9 6 0.00 0.00 0.10 0.00 0.00 0.09 -0.02 0.02 0.00 10 1 0.00 0.00 -0.30 0.00 0.00 -0.21 -0.03 0.01 0.00 11 6 -0.02 0.00 0.00 0.03 0.01 -0.07 0.03 -0.01 -0.06 12 1 0.29 -0.07 -0.19 -0.29 -0.01 0.08 -0.32 0.07 0.15 13 1 -0.01 0.08 -0.26 0.03 -0.11 0.34 0.04 -0.07 0.33 14 6 0.02 0.00 0.00 -0.03 -0.01 -0.07 0.03 -0.01 0.06 15 1 -0.29 0.07 -0.19 0.29 0.01 0.08 -0.32 0.07 -0.15 16 1 0.01 -0.08 -0.26 -0.03 0.11 0.34 0.04 -0.07 -0.33 31 32 33 AG BG BU Frequencies -- 1680.6972 1731.9977 3299.2075 Red. masses -- 1.2186 2.5169 1.0604 Frc consts -- 2.0280 4.4484 6.8006 IR Inten -- 0.0000 0.0000 18.9970 Raman Activ -- 18.7490 3.3356 0.0000 Depolar (P) -- 0.7470 0.7500 0.7500 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 0.00 0.00 -0.20 0.02 -0.01 0.00 2 1 0.03 -0.02 0.00 0.00 0.00 0.34 -0.26 0.11 0.00 3 6 -0.03 0.01 -0.06 0.03 -0.02 0.11 0.01 0.00 0.03 4 1 0.33 -0.06 0.15 -0.22 0.03 -0.02 0.16 -0.11 -0.32 5 1 -0.05 0.07 0.32 0.06 -0.04 -0.32 -0.25 0.05 -0.01 6 6 -0.03 0.01 0.06 -0.03 0.02 0.11 0.01 0.00 -0.03 7 1 0.33 -0.06 -0.15 0.22 -0.03 -0.02 0.16 -0.11 0.32 8 1 -0.05 0.07 -0.32 -0.06 0.04 -0.32 -0.25 0.05 0.01 9 6 -0.02 0.02 0.00 0.00 0.00 0.20 0.02 -0.01 0.00 10 1 -0.03 0.02 0.00 0.00 0.00 -0.34 -0.26 0.11 0.00 11 6 0.03 -0.01 -0.06 0.03 -0.02 -0.11 0.01 0.00 -0.03 12 1 -0.33 0.06 0.15 -0.22 0.03 0.02 0.16 -0.11 0.32 13 1 0.05 -0.07 0.32 0.06 -0.04 0.32 -0.25 0.05 0.01 14 6 0.03 -0.01 0.06 -0.03 0.02 -0.11 0.01 0.00 0.03 15 1 -0.33 0.06 -0.15 0.22 -0.03 0.02 0.16 -0.11 -0.32 16 1 0.05 -0.07 -0.32 -0.06 0.04 0.32 -0.25 0.05 -0.01 34 35 36 BG AG AU Frequencies -- 3299.6912 3304.0125 3306.0535 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7926 6.8394 6.8074 IR Inten -- 0.0000 0.0000 42.1624 Raman Activ -- 48.7284 149.3341 0.0000 Depolar (P) -- 0.7500 0.2679 0.1618 Depolar (U) -- 0.8571 0.4226 0.2785 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 -0.36 0.15 0.00 0.00 0.00 0.00 3 6 -0.01 0.00 -0.03 0.01 0.00 0.03 0.02 0.00 0.03 4 1 -0.17 0.11 0.32 0.15 -0.10 -0.29 0.16 -0.11 -0.31 5 1 0.32 -0.06 0.01 -0.23 0.04 -0.01 -0.33 0.06 -0.02 6 6 0.01 0.00 -0.03 0.01 0.00 -0.03 -0.02 0.00 0.03 7 1 0.17 -0.11 0.32 0.15 -0.10 0.29 -0.16 0.11 -0.31 8 1 -0.32 0.06 0.01 -0.23 0.04 0.01 0.33 -0.06 -0.02 9 6 0.00 0.00 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.36 -0.15 0.00 0.00 0.00 0.00 11 6 -0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 0.00 0.03 12 1 -0.17 0.11 -0.32 -0.15 0.10 -0.29 -0.16 0.11 -0.31 13 1 0.32 -0.06 -0.01 0.23 -0.04 -0.01 0.33 -0.06 -0.02 14 6 0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 0.00 0.03 15 1 0.17 -0.11 -0.32 -0.15 0.10 0.29 0.16 -0.11 -0.31 16 1 -0.32 0.06 -0.01 0.23 -0.04 0.01 -0.33 0.06 -0.02 37 38 39 BU AG AU Frequencies -- 3316.9411 3319.5135 3372.5233 Red. masses -- 1.0877 1.0837 1.1146 Frc consts -- 7.0511 7.0354 7.4694 IR Inten -- 26.5602 0.0000 6.2391 Raman Activ -- 0.0000 319.8340 0.0000 Depolar (P) -- 0.7488 0.1416 0.7498 Depolar (U) -- 0.8564 0.2481 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.00 0.04 -0.02 0.00 0.00 0.00 0.00 2 1 0.58 -0.24 0.00 -0.52 0.21 0.00 0.00 0.00 0.00 3 6 0.02 0.00 0.01 -0.02 0.00 -0.01 0.04 -0.01 -0.02 4 1 0.04 -0.02 -0.07 -0.06 0.04 0.12 -0.14 0.10 0.29 5 1 -0.21 0.04 -0.01 0.26 -0.05 0.01 -0.36 0.06 -0.03 6 6 0.02 0.00 -0.01 -0.02 0.00 0.01 -0.04 0.01 -0.02 7 1 0.04 -0.02 0.07 -0.06 0.04 -0.12 0.14 -0.10 0.29 8 1 -0.21 0.04 0.01 0.26 -0.05 -0.01 0.36 -0.06 -0.03 9 6 -0.05 0.02 0.00 -0.04 0.02 0.00 0.00 0.00 0.00 10 1 0.58 -0.24 0.00 0.52 -0.21 0.00 0.00 0.00 0.00 11 6 0.02 0.00 -0.01 0.02 0.00 -0.01 -0.04 0.01 -0.02 12 1 0.04 -0.02 0.07 0.06 -0.04 0.12 0.14 -0.10 0.29 13 1 -0.21 0.04 0.01 -0.26 0.05 0.01 0.36 -0.06 -0.03 14 6 0.02 0.00 0.01 0.02 0.00 0.01 0.04 -0.01 -0.02 15 1 0.04 -0.02 -0.07 0.06 -0.04 -0.12 -0.14 0.10 0.29 16 1 -0.21 0.04 -0.01 -0.26 0.05 -0.01 -0.36 0.06 -0.03 40 41 42 AG BG BU Frequencies -- 3378.1571 3378.5105 3383.0304 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4940 7.4889 7.4996 IR Inten -- 0.0000 0.0000 43.2891 Raman Activ -- 124.7756 93.1650 0.0000 Depolar (P) -- 0.6437 0.7500 0.7367 Depolar (U) -- 0.7832 0.8571 0.8484 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 2 1 0.16 -0.06 0.00 0.00 0.00 0.00 -0.16 0.07 0.00 3 6 -0.04 0.01 0.02 -0.04 0.01 0.02 0.04 -0.01 -0.02 4 1 0.14 -0.10 -0.28 0.13 -0.10 -0.28 -0.13 0.09 0.27 5 1 0.35 -0.06 0.03 0.37 -0.06 0.03 -0.36 0.06 -0.03 6 6 -0.04 0.01 -0.02 0.04 -0.01 0.02 0.04 -0.01 0.02 7 1 0.14 -0.10 0.28 -0.13 0.10 -0.28 -0.13 0.09 -0.27 8 1 0.35 -0.06 -0.03 -0.37 0.06 0.03 -0.36 0.06 0.03 9 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 10 1 -0.16 0.06 0.00 0.00 0.00 0.00 -0.16 0.07 0.00 11 6 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 -0.01 0.02 12 1 -0.14 0.10 -0.28 0.13 -0.10 0.28 -0.13 0.09 -0.27 13 1 -0.35 0.06 0.03 0.37 -0.06 -0.03 -0.36 0.06 0.03 14 6 0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 -0.01 -0.02 15 1 -0.14 0.10 0.28 -0.13 0.10 0.28 -0.13 0.09 0.27 16 1 -0.35 0.06 -0.03 -0.37 0.06 -0.03 -0.36 0.06 -0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 -- 393.10429 447.45192 730.18523 X 0.02256 0.00000 0.99975 Y 0.99975 0.00000 -0.02256 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.22033 0.19357 0.11862 Rotational constants (GHZ): 4.59100 4.03337 2.47162 1 imaginary frequencies ignored. Zero-point vibrational energy 400710.9 (Joules/Mol) 95.77220 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.48 569.64 603.10 607.25 715.24 (Kelvin) 759.89 827.06 1260.61 1261.26 1302.34 1308.80 1466.36 1564.21 1578.52 1593.35 1633.55 1636.32 1676.05 1758.13 1794.62 1823.12 1967.95 2002.16 2031.30 2035.05 2266.37 2310.60 2413.84 2416.37 2418.15 2491.96 4746.82 4747.51 4753.73 4756.67 4772.33 4776.03 4852.30 4860.41 4860.92 4867.42 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124771 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.494551 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.849 71.885 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 24.977 Vibrational 97.358 14.887 7.779 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.406754D-57 -57.390668 -132.146896 Total V=0 0.646791D+13 12.810764 29.497874 Vib (Bot) 0.216958D-69 -69.663625 -160.406425 Vib (Bot) 1 0.948059D+00 -0.023165 -0.053339 Vib (Bot) 2 0.451524D+00 -0.345319 -0.795127 Vib (Bot) 3 0.419155D+00 -0.377625 -0.869513 Vib (Bot) 4 0.415372D+00 -0.381563 -0.878582 Vib (Bot) 5 0.331458D+00 -0.479571 -1.104253 Vib (Bot) 6 0.303330D+00 -0.518084 -1.192933 Vib (Bot) 7 0.266460D+00 -0.574368 -1.322532 Vib (V=0) 0.344990D+01 0.537807 1.238346 Vib (V=0) 1 0.157183D+01 0.196405 0.452239 Vib (V=0) 2 0.117370D+01 0.069558 0.160162 Vib (V=0) 3 0.115245D+01 0.061622 0.141890 Vib (V=0) 4 0.115003D+01 0.060708 0.139784 Vib (V=0) 5 0.109989D+01 0.041348 0.095208 Vib (V=0) 6 0.108482D+01 0.035356 0.081410 Vib (V=0) 7 0.106657D+01 0.027989 0.064447 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.641446D+05 4.807160 11.068895 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028674 -0.000006396 0.000000000 2 1 -0.000002449 -0.000006476 0.000000000 3 6 0.000004761 -0.000005571 0.000011015 4 1 0.000000117 -0.000012585 0.000003147 5 1 0.000001629 0.000013863 0.000004116 6 6 0.000004761 -0.000005571 -0.000011015 7 1 0.000000117 -0.000012585 -0.000003147 8 1 0.000001629 0.000013863 -0.000004116 9 6 -0.000028674 0.000006396 0.000000000 10 1 0.000002449 0.000006476 0.000000000 11 6 -0.000004761 0.000005571 0.000011015 12 1 -0.000000117 0.000012585 0.000003147 13 1 -0.000001629 -0.000013863 0.000004116 14 6 -0.000004761 0.000005571 -0.000011015 15 1 -0.000000117 0.000012585 -0.000003147 16 1 -0.000001629 -0.000013863 -0.000004116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028674 RMS 0.000009177 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000029( 1) -0.000006( 17) 0.000000( 33) 2 H -0.000002( 2) -0.000006( 18) 0.000000( 34) 3 C 0.000005( 3) -0.000006( 19) 0.000011( 35) 4 H 0.000000( 4) -0.000013( 20) 0.000003( 36) 5 H 0.000002( 5) 0.000014( 21) 0.000004( 37) 6 C 0.000005( 6) -0.000006( 22) -0.000011( 38) 7 H 0.000000( 7) -0.000013( 23) -0.000003( 39) 8 H 0.000002( 8) 0.000014( 24) -0.000004( 40) 9 C -0.000029( 9) 0.000006( 25) 0.000000( 41) 10 H 0.000002( 10) 0.000006( 26) 0.000000( 42) 11 C -0.000005( 11) 0.000006( 27) 0.000011( 43) 12 H 0.000000( 12) 0.000013( 28) 0.000003( 44) 13 H -0.000002( 13) -0.000014( 29) 0.000004( 45) 14 C -0.000005( 14) 0.000006( 30) -0.000011( 46) 15 H 0.000000( 15) 0.000013( 31) -0.000003( 47) 16 H -0.000002( 16) -0.000014( 32) -0.000004( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000028674 RMS 0.000009177 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 --- -0.28943 0.00359 0.01204 0.01545 0.01583 Eigenvalues --- 0.02347 0.02414 0.03181 0.03516 0.04119 Eigenvalues --- 0.04489 0.05141 0.05556 0.06031 0.06081 Eigenvalues --- 0.08185 0.09064 0.10240 0.10573 0.10632 Eigenvalues --- 0.11343 0.17518 0.17941 0.18298 0.19030 Eigenvalues --- 0.19107 0.24831 0.25959 0.31222 0.36055 Eigenvalues --- 0.45859 0.54199 0.68505 0.72707 0.90151 Eigenvalues --- 1.01484 1.01908 1.02347 1.11827 1.23953 Eigenvalues --- 1.24671 1.36216 Eigenvalue 1 out of range, new value = 0.289428 Eigenvector: 1 X1 0.00000 Y1 0.00000 Z1 0.13421 X2 0.00000 Y2 0.00000 Z2 0.01458 X3 0.07677 Y3 0.47602 Z3 -0.07087 X4 -0.02213 Y4 0.00768 Z4 0.01575 X5 -0.01955 Y5 -0.04477 Z5 -0.01382 X6 -0.07677 Y6 -0.47602 Z6 -0.07087 X7 0.02213 Y7 -0.00768 Z7 0.01575 X8 0.01955 Y8 0.04477 Z8 -0.01382 X9 0.00000 Y9 0.00000 Z9 0.13421 X10 0.00000 Y10 0.00000 Z10 0.01458 X11 -0.07677 Y11 -0.47602 Z11 -0.07087 X12 0.02213 Y12 -0.00768 Z12 0.01575 X13 0.01955 Y13 0.04477 Z13 -0.01382 X14 0.07677 Y14 0.47602 Z14 -0.07087 X15 -0.02213 Y15 0.00768 Z15 0.01575 X16 -0.01955 Y16 -0.04477 Z16 -0.01382 Angle between quadratic step and forces= 45.14 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 -0.000012 0.000000 -0.000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.50139 0.00003 0.00000 0.00022 0.00029 -0.50111 Y1 2.67382 -0.00001 0.00000 -0.00011 -0.00010 2.67372 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -2.38807 0.00000 0.00000 0.00007 0.00015 -2.38793 Y2 3.43127 -0.00001 0.00000 -0.00048 -0.00042 3.43085 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 0.50139 0.00000 0.00000 0.00009 0.00013 0.50152 Y3 1.84211 -0.00001 0.00000 -0.00012 -0.00013 1.84198 Z3 2.27925 0.00001 0.00000 0.00008 0.00008 2.27933 X4 -0.35334 0.00000 0.00000 -0.00015 -0.00010 -0.35343 Y4 2.46166 -0.00001 0.00000 -0.00033 -0.00032 2.46134 Z4 4.01708 0.00000 0.00000 0.00003 0.00003 4.01711 X5 2.50311 0.00000 0.00000 0.00013 0.00016 2.50327 Y5 1.53274 0.00001 0.00000 0.00018 0.00012 1.53286 Z5 2.41476 0.00000 0.00000 0.00032 0.00032 2.41508 X6 0.50139 0.00000 0.00000 0.00009 0.00013 0.50152 Y6 1.84211 -0.00001 0.00000 -0.00012 -0.00013 1.84198 Z6 -2.27925 -0.00001 0.00000 -0.00008 -0.00008 -2.27933 X7 -0.35334 0.00000 0.00000 -0.00015 -0.00010 -0.35343 Y7 2.46166 -0.00001 0.00000 -0.00033 -0.00032 2.46134 Z7 -4.01708 0.00000 0.00000 -0.00003 -0.00003 -4.01711 X8 2.50311 0.00000 0.00000 0.00013 0.00016 2.50327 Y8 1.53274 0.00001 0.00000 0.00018 0.00012 1.53286 Z8 -2.41476 0.00000 0.00000 -0.00032 -0.00032 -2.41508 X9 0.50139 -0.00003 0.00000 -0.00022 -0.00029 0.50111 Y9 -2.67382 0.00001 0.00000 0.00011 0.00010 -2.67372 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 2.38807 0.00000 0.00000 -0.00007 -0.00015 2.38793 Y10 -3.43127 0.00001 0.00000 0.00048 0.00042 -3.43085 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 -0.50139 0.00000 0.00000 -0.00009 -0.00013 -0.50152 Y11 -1.84211 0.00001 0.00000 0.00012 0.00013 -1.84198 Z11 2.27925 0.00001 0.00000 0.00008 0.00008 2.27933 X12 0.35334 0.00000 0.00000 0.00015 0.00010 0.35343 Y12 -2.46166 0.00001 0.00000 0.00033 0.00032 -2.46134 Z12 4.01708 0.00000 0.00000 0.00003 0.00003 4.01711 X13 -2.50311 0.00000 0.00000 -0.00013 -0.00016 -2.50327 Y13 -1.53274 -0.00001 0.00000 -0.00018 -0.00012 -1.53286 Z13 2.41476 0.00000 0.00000 0.00032 0.00032 2.41508 X14 -0.50139 0.00000 0.00000 -0.00009 -0.00013 -0.50152 Y14 -1.84211 0.00001 0.00000 0.00012 0.00013 -1.84198 Z14 -2.27925 -0.00001 0.00000 -0.00008 -0.00008 -2.27933 X15 0.35334 0.00000 0.00000 0.00015 0.00010 0.35343 Y15 -2.46166 0.00001 0.00000 0.00033 0.00032 -2.46134 Z15 -4.01708 0.00000 0.00000 -0.00003 -0.00003 -4.01711 X16 -2.50311 0.00000 0.00000 -0.00013 -0.00016 -2.50327 Y16 -1.53274 -0.00001 0.00000 -0.00018 -0.00012 -1.53286 Z16 -2.41476 0.00000 0.00000 -0.00032 -0.00032 -2.41508 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000423 0.001800 YES RMS Displacement 0.000193 0.001200 YES Predicted change in Energy=-3.049068D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|24-Mar-2011|0||# freq rhf/3-2 1g scrf=check geom=connectivity||Optimisation of chair transition stat e||0,1|C,-0.265325,1.414923,0.|H,-1.263714,1.81575,0.|C,0.265325,0.974 8,1.206128|H,-0.186977,1.302655,2.125745|H,1.324589,0.811089,1.277834| C,0.265325,0.9748,-1.206128|H,-0.186977,1.302655,-2.125745|H,1.324589, 0.811089,-1.277834|C,0.265325,-1.414923,0.|H,1.263714,-1.81575,0.|C,-0 .265325,-0.9748,1.206128|H,0.186977,-1.302655,2.125745|H,-1.324589,-0. 811089,1.277834|C,-0.265325,-0.9748,-1.206128|H,0.186977,-1.302655,-2. 125745|H,-1.324589,-0.811089,-1.277834||Version=IA32W-G03RevE.01|State =1-AG|HF=-231.6193224|RMSD=5.594e-009|RMSF=9.177e-006|ZeroPoint=0.1526 227|Thermal=0.1579821|Dipole=0.,0.,0.|DipoleDeriv=0.0244323,-0.3534971 ,0.,0.0078877,-0.6856429,0.,-0.0000002,0.,0.024069,-0.0934678,0.154212 1,0.,0.0370309,0.144365,0.,0.,0.,0.0314889,0.0966371,0.0933265,0.10427 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.06640659||-0.00002867,0.00000640,0.,0.00000245,0.00000648,0.,-0.00000 476,0.00000557,-0.00001102,-0.00000012,0.00001258,-0.00000315,-0.00000 163,-0.00001386,-0.00000412,-0.00000476,0.00000557,0.00001102,-0.00000 012,0.00001258,0.00000315,-0.00000163,-0.00001386,0.00000412,0.0000286 7,-0.00000640,0.,-0.00000245,-0.00000648,0.,0.00000476,-0.00000557,-0. 00001102,0.00000012,-0.00001258,-0.00000315,0.00000163,0.00001386,-0.0 0000412,0.00000476,-0.00000557,0.00001102,0.00000012,-0.00001258,0.000 00315,0.00000163,0.00001386,0.00000412|||@ LET US PLACE AT THE END OF EVERY CHAPTER.....THE TWO LETTERS USED BY THE ROMAN JUDGES WHEN THEY DID NOT UNDERSTAND A PLEADING. N. L. -NON LIQUET- IT IS NOT CLEAR. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 24 18:05:33 2011.