Entering Link 1 = C:\G03W\l1.exe PID= 4036. 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-Feb-2009 ****************************************** %chk=boat_ts_opt_new_freq %mem=500MB %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------- # freq rb3lyp/6-31g 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=6,11=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; ---------------- Boat TS Opt Freq ---------------- 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 1.39513 B2 1.39513 B3 2.25492 B4 1.39513 B5 1.39513 B6 1.08606 B7 1.09053 B8 1.09053 B9 1.08648 B10 1.08606 B11 1.08648 B12 1.08606 B13 1.08648 B14 1.08648 B15 1.08606 A1 122.87323 A2 102.61631 A3 102.61631 A4 122.87323 A5 120.11151 A6 117.24028 A7 117.24028 A8 119.50335 A9 120.11151 A10 119.50335 A11 120.11151 A12 119.50335 A13 89.46136 A14 101.11042 D1 -65.72292 D2 0. D3 65.72292 D4 176.7053 D5 -95.30601 D6 -95.30601 D7 30.91431 D8 -176.7053 D9 -30.91431 D10 -176.7053 D11 30.91431 D12 120.17068 D13 -124.60198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.3951 calculate D2E/DX2 analytically ! ! B2 1.3951 calculate D2E/DX2 analytically ! ! B3 2.2549 calculate D2E/DX2 analytically ! ! B4 1.3951 calculate D2E/DX2 analytically ! ! B5 1.3951 calculate D2E/DX2 analytically ! ! B6 1.0861 calculate D2E/DX2 analytically ! ! B7 1.0905 calculate D2E/DX2 analytically ! ! B8 1.0905 calculate D2E/DX2 analytically ! ! B9 1.0865 calculate D2E/DX2 analytically ! ! B10 1.0861 calculate D2E/DX2 analytically ! ! B11 1.0865 calculate D2E/DX2 analytically ! ! B12 1.0861 calculate D2E/DX2 analytically ! ! B13 1.0865 calculate D2E/DX2 analytically ! ! B14 1.0865 calculate D2E/DX2 analytically ! ! B15 1.0861 calculate D2E/DX2 analytically ! ! A1 122.8732 calculate D2E/DX2 analytically ! ! A2 102.6163 calculate D2E/DX2 analytically ! ! A3 102.6163 calculate D2E/DX2 analytically ! ! A4 122.8732 calculate D2E/DX2 analytically ! ! A5 120.1115 calculate D2E/DX2 analytically ! ! A6 117.2403 calculate D2E/DX2 analytically ! ! A7 117.2403 calculate D2E/DX2 analytically ! ! A8 119.5033 calculate D2E/DX2 analytically ! ! A9 120.1115 calculate D2E/DX2 analytically ! ! A10 119.5033 calculate D2E/DX2 analytically ! ! A11 120.1115 calculate D2E/DX2 analytically ! ! A12 119.5033 calculate D2E/DX2 analytically ! ! A13 89.4614 calculate D2E/DX2 analytically ! ! A14 101.1104 calculate D2E/DX2 analytically ! ! D1 -65.7229 calculate D2E/DX2 analytically ! ! D2 0.0 calculate D2E/DX2 analytically ! ! D3 65.7229 calculate D2E/DX2 analytically ! ! D4 176.7053 calculate D2E/DX2 analytically ! ! D5 -95.306 calculate D2E/DX2 analytically ! ! D6 -95.306 calculate D2E/DX2 analytically ! ! D7 30.9143 calculate D2E/DX2 analytically ! ! D8 -176.7053 calculate D2E/DX2 analytically ! ! D9 -30.9143 calculate D2E/DX2 analytically ! ! D10 -176.7053 calculate D2E/DX2 analytically ! ! D11 30.9143 calculate D2E/DX2 analytically ! ! D12 120.1707 calculate D2E/DX2 analytically ! ! D13 -124.602 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 1.395127 3 6 0 1.171730 0.000000 2.152376 4 6 0 2.076453 -2.005878 1.659855 5 6 0 1.149248 -2.548019 0.769489 6 6 0 0.904723 -2.005878 -0.492521 7 1 0 -0.937943 -0.053994 -0.544859 8 1 0 -0.916916 -0.315202 1.894286 9 1 0 0.390031 -3.212859 1.182798 10 1 0 1.707788 -1.501901 -1.023125 11 1 0 0.134718 -2.432213 -1.128804 12 1 0 0.811262 0.485805 -0.535066 13 1 0 1.120244 -0.053994 3.235870 14 1 0 2.061456 0.485805 1.761443 15 1 0 2.957982 -1.501901 1.273384 16 1 0 2.192905 -2.432213 2.651925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395127 0.000000 3 C 2.450648 1.395127 0.000000 4 C 3.330213 2.899187 2.254916 0.000000 5 C 2.899187 2.864366 2.899187 1.395127 0.000000 6 C 2.254916 2.899187 3.330213 2.450648 1.395127 7 H 1.086059 2.155504 3.424721 4.213929 3.507711 8 H 2.128005 1.090526 2.128005 3.445809 3.243405 9 H 3.445809 3.243405 3.445809 2.128005 1.090526 10 H 2.493798 3.319667 3.553431 2.754685 2.149371 11 H 2.684773 3.507711 4.213929 3.424721 2.155504 12 H 1.086484 2.149371 2.754685 3.553431 3.319667 13 H 3.424721 2.155504 1.086059 2.684773 3.507711 14 H 2.754685 2.149371 1.086484 2.493798 3.319667 15 H 3.553431 3.319667 2.493798 1.086484 2.149371 16 H 4.213929 3.507711 2.684773 1.086059 2.155504 6 7 8 9 10 6 C 0.000000 7 H 2.684773 0.000000 8 H 3.445809 2.453181 0.000000 9 H 2.128005 3.837544 3.257414 0.000000 10 H 1.086484 3.053697 4.099831 3.087063 0.000000 11 H 1.086059 2.673484 3.837544 2.453181 1.830628 12 H 2.493798 1.830628 3.087063 4.099831 2.234488 13 H 4.213929 4.304654 2.453181 3.837544 4.536593 14 H 3.553431 3.821885 3.087063 4.099831 3.439459 15 H 2.754685 4.536593 4.099831 3.087063 2.614754 16 H 3.424721 5.067303 3.837544 2.453181 3.821885 11 12 13 14 15 11 H 0.000000 12 H 3.053697 0.000000 13 H 5.067303 3.821885 0.000000 14 H 4.536593 2.614754 1.830628 0.000000 15 H 3.821885 3.439459 3.053697 2.234488 0.000000 16 H 4.304654 4.536593 2.673484 3.053697 1.830628 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 1.225324 1.127458 0.178745 2 6 0 0.000000 1.432183 -0.414637 3 6 0 -1.225324 1.127458 0.178745 4 6 0 -1.225324 -1.127458 0.178745 5 6 0 0.000000 -1.432183 -0.414637 6 6 0 1.225324 -1.127458 0.178745 7 1 0 2.152327 1.336742 -0.346983 8 1 0 0.000000 1.628707 -1.487309 9 1 0 0.000000 -1.628707 -1.487309 10 1 0 1.307377 -1.117244 1.262078 11 1 0 2.152327 -1.336742 -0.346983 12 1 0 1.307377 1.117244 1.262078 13 1 0 -2.152327 1.336742 -0.346983 14 1 0 -1.307377 1.117244 1.262078 15 1 0 -1.307377 -1.117244 1.262078 16 1 0 -2.152327 -1.336742 -0.346983 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4078972 3.4890987 2.2415538 Standard basis: 6-31G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9198469865 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= 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) (B2) (B1) Virtual (A2) (A1) (B2) (A1) (A1) (B1) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B2) (A2) 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. Keep R1 integrals in memory in canonical form, NReq= 5707450. 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) = -234.492914579 A.U. after 12 cycles Convg = 0.3162D-08 -V/T = 2.0062 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 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. 5 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.73D-15 Conv= 1.00D-12. Inverted reduced A of dimension 116 with in-core refinement. Isotropic polarizability for W= 0.000000 69.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A2) (A1) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (A2) (A1) (B2) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A2) (A1) (A1) (B2) (B1) (B2) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B2) (A2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.18085 -10.18083 -10.18081 -10.18080 -10.17134 Alpha occ. eigenvalues -- -10.17125 -0.79725 -0.76189 -0.68537 -0.64338 Alpha occ. eigenvalues -- -0.56378 -0.52889 -0.47847 -0.45351 -0.43832 Alpha occ. eigenvalues -- -0.40451 -0.38167 -0.36640 -0.35822 -0.33952 Alpha occ. eigenvalues -- -0.33583 -0.22221 -0.21695 Alpha virt. eigenvalues -- 0.00092 0.00729 0.09645 0.11574 0.12808 Alpha virt. eigenvalues -- 0.13154 0.13924 0.17650 0.18761 0.18869 Alpha virt. eigenvalues -- 0.19425 0.23113 0.23350 0.27297 0.33310 Alpha virt. eigenvalues -- 0.36055 0.40867 0.50320 0.52144 0.55829 Alpha virt. eigenvalues -- 0.57276 0.57880 0.60093 0.63295 0.63961 Alpha virt. eigenvalues -- 0.66460 0.67486 0.69155 0.72066 0.72507 Alpha virt. eigenvalues -- 0.81011 0.81026 0.85722 0.87394 0.87398 Alpha virt. eigenvalues -- 0.90606 0.92076 0.95492 0.95504 0.97079 Alpha virt. eigenvalues -- 0.97686 0.99715 1.00948 1.08871 1.11855 Alpha virt. eigenvalues -- 1.15928 1.25738 1.34750 1.45766 1.67365 Alpha virt. eigenvalues -- 1.77619 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.074676 0.537848 -0.049777 -0.019635 -0.022424 0.107853 2 C 0.537848 4.799558 0.537848 -0.022424 -0.045290 -0.022424 3 C -0.049777 0.537848 5.074676 0.107853 -0.022424 -0.019635 4 C -0.019635 -0.022424 0.107853 5.074676 0.537848 -0.049777 5 C -0.022424 -0.045290 -0.022424 0.537848 4.799558 0.537848 6 C 0.107853 -0.022424 -0.019635 -0.049777 0.537848 5.074676 7 H 0.364767 -0.026521 0.005107 0.000179 0.000285 -0.006669 8 H -0.051075 0.379427 -0.051075 0.000263 -0.000923 0.000263 9 H 0.000263 -0.000923 0.000263 -0.051075 0.379427 -0.051075 10 H -0.011950 -0.001240 0.000940 -0.008014 -0.041022 0.375179 11 H -0.006669 0.000285 0.000179 0.005107 -0.026521 0.364767 12 H 0.375179 -0.041022 -0.008014 0.000940 -0.001240 -0.011950 13 H 0.005107 -0.026521 0.364767 -0.006669 0.000285 0.000179 14 H -0.008014 -0.041022 0.375179 -0.011950 -0.001240 0.000940 15 H 0.000940 -0.001240 -0.011950 0.375179 -0.041022 -0.008014 16 H 0.000179 0.000285 -0.006669 0.364767 -0.026521 0.005107 7 8 9 10 11 12 1 C 0.364767 -0.051075 0.000263 -0.011950 -0.006669 0.375179 2 C -0.026521 0.379427 -0.000923 -0.001240 0.000285 -0.041022 3 C 0.005107 -0.051075 0.000263 0.000940 0.000179 -0.008014 4 C 0.000179 0.000263 -0.051075 -0.008014 0.005107 0.000940 5 C 0.000285 -0.000923 0.379427 -0.041022 -0.026521 -0.001240 6 C -0.006669 0.000263 -0.051075 0.375179 0.364767 -0.011950 7 H 0.585592 -0.006784 0.000043 0.000703 -0.001350 -0.041680 8 H -0.006784 0.616126 -0.000243 -0.000039 0.000043 0.005331 9 H 0.000043 -0.000243 0.616126 0.005331 -0.006784 -0.000039 10 H 0.000703 -0.000039 0.005331 0.591987 -0.041680 -0.003637 11 H -0.001350 0.000043 -0.006784 -0.041680 0.585592 0.000703 12 H -0.041680 0.005331 -0.000039 -0.003637 0.000703 0.591987 13 H -0.000212 -0.006784 0.000043 -0.000007 -0.000001 -0.000001 14 H -0.000001 0.005331 -0.000039 -0.000107 -0.000007 0.004594 15 H -0.000007 -0.000039 0.005331 0.004594 -0.000001 -0.000107 16 H -0.000001 0.000043 -0.006784 -0.000001 -0.000212 -0.000007 13 14 15 16 1 C 0.005107 -0.008014 0.000940 0.000179 2 C -0.026521 -0.041022 -0.001240 0.000285 3 C 0.364767 0.375179 -0.011950 -0.006669 4 C -0.006669 -0.011950 0.375179 0.364767 5 C 0.000285 -0.001240 -0.041022 -0.026521 6 C 0.000179 0.000940 -0.008014 0.005107 7 H -0.000212 -0.000001 -0.000007 -0.000001 8 H -0.006784 0.005331 -0.000039 0.000043 9 H 0.000043 -0.000039 0.005331 -0.006784 10 H -0.000007 -0.000107 0.004594 -0.000001 11 H -0.000001 -0.000007 -0.000001 -0.000212 12 H -0.000001 0.004594 -0.000107 -0.000007 13 H 0.585592 -0.041680 0.000703 -0.001350 14 H -0.041680 0.591987 -0.003637 0.000703 15 H 0.000703 -0.003637 0.591987 -0.041680 16 H -0.001350 0.000703 -0.041680 0.585592 Mulliken atomic charges: 1 1 C -0.297267 2 C -0.026624 3 C -0.297267 4 C -0.297267 5 C -0.026624 6 C -0.297267 7 H 0.126549 8 H 0.110134 9 H 0.110134 10 H 0.128963 11 H 0.126549 12 H 0.128963 13 H 0.126549 14 H 0.128963 15 H 0.128963 16 H 0.126549 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.041755 2 C 0.083510 3 C -0.041755 4 C -0.041755 5 C 0.083510 6 C -0.041755 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 0.061187 2 C -0.111494 3 C 0.061187 4 C 0.061187 5 C -0.111494 6 C 0.061187 7 H -0.002134 8 H 0.006750 9 H 0.006750 10 H -0.006681 11 H -0.002134 12 H -0.006681 13 H -0.002134 14 H -0.006681 15 H -0.006681 16 H -0.002134 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.052372 2 C -0.104744 3 C 0.052372 4 C 0.052372 5 C -0.104744 6 C 0.052372 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): = 613.6085 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0703 Tot= 0.0703 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6261 YY= -42.7135 ZZ= -35.7478 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4031 YY= -4.6843 ZZ= 2.2813 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.0669 XYY= 0.0000 XXY= 0.0000 XXZ= -1.3515 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.5779 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -321.2135 YYYY= -448.4751 ZZZZ= -95.4530 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.5563 XXZZ= -70.6876 YYZZ= -80.6441 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.239198469865D+02 E-N=-9.907120352421D+02 KE= 2.330402780540D+02 Symmetry A1 KE= 7.503140344124D+01 Symmetry A2 KE= 3.995588479808D+01 Symmetry B1 KE= 4.148520178056D+01 Symmetry B2 KE= 7.656778803409D+01 Exact polarizability: 81.479 0.000 72.566 0.000 0.000 54.757 Approx polarizability: 141.877 0.000 121.070 0.000 0.000 78.697 Full mass-weighted force constant matrix: Low frequencies --- -504.1129 -13.7900 -0.0011 -0.0006 -0.0005 13.3105 Low frequencies --- 20.2166 136.1031 261.2609 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.9966405 4.5530533 0.6134279 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 -- -504.1121 136.0663 261.2609 Red. masses -- 8.9616 2.2862 6.7392 Frc consts -- 1.3418 0.0249 0.2710 IR Inten -- 1.3298 0.0000 0.2647 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.42 -0.01 -0.04 -0.01 0.16 0.01 0.34 0.01 2 6 0.06 0.00 0.00 0.04 0.00 0.00 0.00 0.16 -0.02 3 6 -0.03 -0.42 0.01 -0.04 0.01 -0.16 -0.01 0.34 0.01 4 6 -0.03 0.42 0.01 0.04 0.01 0.16 -0.01 -0.34 0.01 5 6 0.06 0.00 0.00 -0.04 0.00 0.00 0.00 -0.16 -0.02 6 6 -0.03 -0.42 -0.01 0.04 -0.01 -0.16 0.01 -0.34 0.01 7 1 0.01 0.22 -0.02 0.04 0.04 0.33 0.02 0.28 0.01 8 1 0.00 0.00 0.00 0.19 0.00 0.00 0.00 0.21 -0.01 9 1 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 -0.21 -0.01 10 1 -0.03 0.14 -0.03 0.22 -0.11 -0.18 -0.02 -0.13 0.01 11 1 0.01 -0.22 -0.02 -0.04 0.04 -0.33 0.02 -0.28 0.01 12 1 -0.03 -0.14 -0.03 -0.22 -0.11 0.18 -0.02 0.13 0.01 13 1 0.01 -0.22 0.02 0.04 -0.04 -0.33 -0.02 0.28 0.01 14 1 -0.03 0.14 0.03 -0.22 0.11 -0.18 0.02 0.13 0.01 15 1 -0.03 -0.14 0.03 0.22 0.11 0.18 0.02 -0.13 0.01 16 1 0.01 0.22 0.02 -0.04 -0.04 0.33 -0.02 -0.28 0.01 4 5 6 A2 B2 A1 Frequencies -- 331.4145 381.1031 403.7394 Red. masses -- 4.3815 2.0411 2.0701 Frc consts -- 0.2835 0.1747 0.1988 IR Inten -- 0.0000 4.2560 0.2550 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.20 0.04 0.00 0.07 0.08 0.03 -0.05 -0.04 2 6 0.13 0.00 0.00 0.00 -0.15 0.00 0.00 0.17 0.10 3 6 0.16 -0.20 -0.04 0.00 0.07 0.08 -0.03 -0.05 -0.04 4 6 -0.16 -0.20 0.04 0.00 0.07 -0.08 -0.03 0.05 -0.04 5 6 -0.13 0.00 0.00 0.00 -0.15 0.00 0.00 -0.17 0.10 6 6 -0.16 0.20 -0.04 0.00 0.07 -0.08 0.03 0.05 -0.04 7 1 0.15 0.25 0.04 0.00 0.01 0.06 -0.02 0.07 -0.08 8 1 0.16 0.00 0.00 0.00 -0.53 -0.07 0.00 0.52 0.16 9 1 -0.16 0.00 0.00 0.00 -0.53 0.07 0.00 -0.52 0.16 10 1 -0.16 0.22 -0.04 0.02 0.27 -0.09 0.14 0.20 -0.06 11 1 -0.15 0.25 -0.04 0.00 0.01 -0.06 -0.02 -0.07 -0.08 12 1 0.16 0.22 0.04 -0.02 0.27 0.09 0.14 -0.20 -0.06 13 1 0.15 -0.25 -0.04 0.00 0.01 0.06 0.02 0.07 -0.08 14 1 0.16 -0.22 -0.04 0.02 0.27 0.09 -0.14 -0.20 -0.06 15 1 -0.16 -0.22 0.04 -0.02 0.27 -0.09 -0.14 0.20 -0.06 16 1 -0.15 -0.25 0.04 0.00 0.01 -0.06 0.02 -0.07 -0.08 7 8 9 B2 A1 A1 Frequencies -- 415.9130 444.9488 751.3714 Red. masses -- 1.7326 1.8169 1.3832 Frc consts -- 0.1766 0.2119 0.4601 IR Inten -- 3.1209 0.1662 0.1191 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.01 -0.03 0.09 0.03 -0.03 0.03 0.00 -0.01 2 6 0.00 -0.02 0.12 0.00 -0.09 0.10 0.00 -0.12 0.00 3 6 -0.09 0.01 -0.03 -0.09 0.03 -0.03 -0.03 0.00 -0.01 4 6 0.09 0.01 0.03 -0.09 -0.03 -0.03 -0.03 0.00 -0.01 5 6 0.00 -0.02 -0.12 0.00 0.09 0.10 0.00 0.12 0.00 6 6 -0.09 0.01 0.03 0.09 -0.03 -0.03 0.03 0.00 -0.01 7 1 -0.04 -0.02 -0.28 -0.04 0.00 -0.26 0.02 0.39 0.12 8 1 0.00 -0.08 0.11 0.00 -0.23 0.07 0.00 0.21 0.06 9 1 0.00 -0.08 -0.11 0.00 0.23 0.07 0.00 -0.21 0.06 10 1 -0.37 0.07 0.06 0.35 -0.09 -0.05 -0.07 0.22 -0.01 11 1 0.04 -0.02 0.28 -0.04 0.00 -0.26 0.02 -0.39 0.12 12 1 0.37 0.07 -0.06 0.35 0.09 -0.05 -0.07 -0.22 -0.01 13 1 0.04 -0.02 -0.28 0.04 0.00 -0.26 -0.02 0.39 0.12 14 1 -0.37 0.07 -0.06 -0.35 0.09 -0.05 0.07 -0.22 -0.01 15 1 0.37 0.07 0.06 -0.35 -0.09 -0.05 0.07 0.22 -0.01 16 1 -0.04 -0.02 0.28 0.04 0.00 -0.26 -0.02 -0.39 0.12 10 11 12 B2 B1 B1 Frequencies -- 775.9746 785.3304 842.2442 Red. masses -- 1.4129 1.0952 1.0929 Frc consts -- 0.5012 0.3980 0.4568 IR Inten -- 37.1186 1.3366 15.1693 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 0.12 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 0.12 -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 -0.41 -0.06 0.06 0.28 0.18 0.05 -0.39 -0.02 8 1 0.00 -0.30 -0.07 -0.04 0.00 0.00 0.05 0.00 0.00 9 1 0.00 -0.30 0.07 -0.04 0.00 0.00 0.05 0.00 0.00 10 1 -0.02 0.14 -0.02 -0.16 0.32 -0.03 -0.06 0.30 -0.02 11 1 -0.01 -0.41 0.06 0.06 -0.28 0.18 0.05 0.39 -0.02 12 1 0.02 0.14 0.02 -0.16 -0.32 -0.03 -0.06 -0.30 -0.02 13 1 -0.01 -0.41 -0.06 0.06 -0.28 -0.18 0.05 0.39 0.02 14 1 -0.02 0.14 0.02 -0.16 0.32 0.03 -0.06 0.30 0.02 15 1 0.02 0.14 -0.02 -0.16 -0.32 0.03 -0.06 -0.30 0.02 16 1 0.01 -0.41 0.06 0.06 0.28 -0.18 0.05 -0.39 0.02 13 14 15 A2 A2 A1 Frequencies -- 857.3754 974.4463 991.7765 Red. masses -- 1.1378 1.1027 1.2401 Frc consts -- 0.4928 0.6169 0.7187 IR Inten -- 0.0000 0.0000 3.5913 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.05 -0.02 -0.01 0.04 0.02 -0.05 0.00 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.07 0.00 3 6 -0.02 -0.01 -0.05 -0.02 0.01 -0.04 -0.02 -0.05 0.00 4 6 0.02 -0.01 0.05 0.02 0.01 0.04 -0.02 0.05 0.00 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.07 0.00 6 6 0.02 0.01 -0.05 0.02 -0.01 -0.04 0.02 0.05 0.00 7 1 -0.05 -0.32 -0.14 -0.18 0.16 -0.19 -0.02 0.34 0.07 8 1 0.08 0.00 0.00 0.23 0.00 0.00 0.00 -0.23 -0.06 9 1 -0.08 0.00 0.00 -0.23 0.00 0.00 0.00 0.23 -0.06 10 1 -0.11 0.32 -0.05 -0.31 -0.17 -0.01 -0.02 -0.31 0.01 11 1 0.05 -0.32 0.14 0.18 0.16 0.19 -0.02 -0.34 0.07 12 1 0.11 0.32 0.05 0.31 -0.17 0.01 -0.02 0.31 0.01 13 1 -0.05 0.32 0.14 -0.18 -0.16 0.19 0.02 0.34 0.07 14 1 0.11 -0.32 -0.05 0.31 0.17 -0.01 0.02 0.31 0.01 15 1 -0.11 -0.32 0.05 -0.31 0.17 0.01 0.02 -0.31 0.01 16 1 0.05 0.32 -0.14 0.18 -0.16 -0.19 0.02 -0.34 0.07 16 17 18 B1 A2 B2 Frequencies -- 1002.2619 1029.6486 1030.0012 Red. masses -- 1.0975 1.2486 1.4297 Frc consts -- 0.6496 0.7799 0.8937 IR Inten -- 0.3013 0.0000 2.6508 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.04 0.01 -0.07 0.00 0.05 0.07 0.01 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.05 -0.03 3 6 -0.02 0.01 -0.04 0.01 0.07 0.00 -0.05 0.07 0.01 4 6 -0.02 -0.01 -0.04 -0.01 0.07 0.00 0.05 0.07 -0.01 5 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.05 0.03 6 6 -0.02 0.01 0.04 -0.01 -0.07 0.00 -0.05 0.07 -0.01 7 1 -0.17 0.13 -0.18 -0.05 0.33 0.04 0.15 -0.34 0.04 8 1 0.26 0.00 0.00 0.01 0.00 0.00 0.00 0.16 0.01 9 1 0.26 0.00 0.00 -0.01 0.00 0.00 0.00 0.16 -0.01 10 1 0.29 0.23 0.01 0.01 0.36 -0.01 0.00 -0.29 0.00 11 1 -0.17 -0.13 -0.18 0.05 0.33 -0.04 -0.15 -0.34 -0.04 12 1 0.29 -0.23 0.01 -0.01 0.36 0.01 0.00 -0.29 0.00 13 1 -0.17 -0.13 0.18 -0.05 -0.33 -0.04 -0.15 -0.34 0.04 14 1 0.29 0.23 -0.01 -0.01 -0.36 -0.01 0.00 -0.29 0.00 15 1 0.29 -0.23 -0.01 0.01 -0.36 0.01 0.00 -0.29 0.00 16 1 -0.17 0.13 0.18 0.05 -0.33 0.04 0.15 -0.34 -0.04 19 20 21 A1 B2 B2 Frequencies -- 1047.1328 1049.3899 1082.3908 Red. masses -- 1.4582 1.3330 1.4410 Frc consts -- 0.9420 0.8649 0.9947 IR Inten -- 0.1445 52.1963 8.6318 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 0.01 -0.07 0.01 0.03 -0.09 0.04 0.00 2 6 0.00 -0.06 0.00 0.00 -0.07 -0.01 0.00 0.00 0.01 3 6 0.09 -0.01 0.01 0.07 0.01 0.03 0.09 0.04 0.00 4 6 0.09 0.01 0.01 -0.07 0.01 -0.03 -0.09 0.04 0.00 5 6 0.00 0.06 0.00 0.00 -0.07 0.01 0.00 0.00 -0.01 6 6 -0.09 0.01 0.01 0.07 0.01 -0.03 0.09 0.04 0.00 7 1 -0.24 0.09 -0.21 -0.14 -0.16 -0.17 -0.21 0.04 -0.19 8 1 0.00 0.37 0.08 0.00 0.49 0.10 0.00 -0.27 -0.03 9 1 0.00 -0.37 0.08 0.00 0.49 -0.10 0.00 -0.27 0.03 10 1 0.08 -0.23 0.00 -0.06 0.20 -0.02 -0.09 -0.34 0.03 11 1 -0.24 -0.09 -0.21 0.14 -0.16 0.17 0.21 0.04 0.19 12 1 0.08 0.23 0.00 0.06 0.20 0.02 0.09 -0.34 -0.03 13 1 0.24 0.09 -0.21 0.14 -0.16 -0.17 0.21 0.04 -0.19 14 1 -0.08 0.23 0.00 -0.06 0.20 0.02 -0.09 -0.34 -0.03 15 1 -0.08 -0.23 0.00 0.06 0.20 -0.02 0.09 -0.34 0.03 16 1 0.24 -0.09 -0.21 -0.14 -0.16 0.17 -0.21 0.04 0.19 22 23 24 A1 B2 A1 Frequencies -- 1085.5758 1300.2286 1308.3132 Red. masses -- 1.3655 2.2223 2.0815 Frc consts -- 0.9481 2.2135 2.0992 IR Inten -- 0.1024 0.8692 0.2894 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.01 0.01 -0.03 0.03 -0.09 -0.03 0.02 -0.09 2 6 0.00 -0.03 -0.05 0.00 -0.05 0.18 0.00 -0.04 0.17 3 6 -0.08 -0.01 0.01 0.03 0.03 -0.09 0.03 0.02 -0.09 4 6 -0.08 0.01 0.01 -0.03 0.03 0.09 0.03 -0.02 -0.09 5 6 0.00 0.03 -0.05 0.00 -0.05 -0.18 0.00 0.04 0.17 6 6 0.08 0.01 0.01 0.03 0.03 0.09 -0.03 -0.02 -0.09 7 1 0.17 -0.14 0.11 0.03 -0.11 0.01 0.05 -0.08 0.03 8 1 0.00 0.44 0.04 0.00 -0.06 0.18 0.00 -0.04 0.18 9 1 0.00 -0.44 0.04 0.00 -0.06 -0.18 0.00 0.04 0.18 10 1 -0.04 -0.28 0.03 0.43 0.05 0.07 -0.41 -0.15 -0.06 11 1 0.17 0.14 0.11 -0.03 -0.11 -0.01 0.05 0.08 0.03 12 1 -0.04 0.28 0.03 -0.43 0.05 -0.07 -0.41 0.15 -0.06 13 1 -0.17 -0.14 0.11 -0.03 -0.11 0.01 -0.05 -0.08 0.03 14 1 0.04 0.28 0.03 0.43 0.05 -0.07 0.41 0.15 -0.06 15 1 0.04 -0.28 0.03 -0.43 0.05 0.07 0.41 -0.15 -0.06 16 1 -0.17 0.14 0.11 0.03 -0.11 -0.01 -0.05 0.08 0.03 25 26 27 B1 A2 B1 Frequencies -- 1310.6707 1333.1452 1474.5644 Red. masses -- 1.3910 1.2552 1.3222 Frc consts -- 1.4079 1.3144 1.6939 IR Inten -- 0.3275 0.0000 6.9269 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.05 -0.04 0.02 -0.05 -0.01 -0.01 0.03 2 6 0.09 0.00 0.00 0.05 0.00 0.00 0.11 0.00 0.00 3 6 -0.04 0.01 0.05 -0.04 -0.02 0.05 -0.01 0.01 -0.03 4 6 -0.04 -0.01 0.05 0.04 -0.02 -0.05 -0.01 -0.01 -0.03 5 6 0.09 0.00 0.00 -0.05 0.00 0.00 0.11 0.00 0.00 6 6 -0.04 0.01 -0.05 0.04 0.02 0.05 -0.01 0.01 0.03 7 1 -0.07 0.06 -0.06 -0.04 -0.01 -0.05 -0.20 0.06 -0.27 8 1 0.57 0.00 0.00 0.64 0.00 0.00 -0.40 0.00 0.00 9 1 0.57 0.00 0.00 -0.64 0.00 0.00 -0.40 0.00 0.00 10 1 -0.20 -0.16 -0.04 0.19 0.03 0.05 -0.21 0.01 0.03 11 1 -0.07 -0.06 -0.06 0.04 -0.01 0.05 -0.20 -0.06 -0.27 12 1 -0.20 0.16 -0.04 -0.19 0.03 -0.05 -0.21 -0.01 0.03 13 1 -0.07 -0.06 0.06 -0.04 0.01 0.05 -0.20 -0.06 0.27 14 1 -0.20 -0.16 0.04 -0.19 -0.03 0.05 -0.21 0.01 -0.03 15 1 -0.20 0.16 0.04 0.19 -0.03 -0.05 -0.21 -0.01 -0.03 16 1 -0.07 0.06 0.06 0.04 0.01 -0.05 -0.20 0.06 0.27 28 29 30 A2 B2 A1 Frequencies -- 1484.0033 1551.7474 1565.1913 Red. masses -- 1.1800 1.3073 1.2703 Frc consts -- 1.5310 1.8547 1.8335 IR Inten -- 0.0000 0.0528 7.1099 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -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 -0.03 0.00 -0.02 0.03 3 6 -0.01 0.00 0.02 -0.07 -0.01 0.04 0.06 0.01 -0.04 4 6 0.01 0.00 -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 0.03 0.00 0.02 0.03 6 6 0.01 0.00 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 -0.33 0.16 -0.02 0.33 8 1 0.25 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.04 9 1 -0.25 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.04 10 1 -0.28 0.04 0.03 0.31 -0.04 -0.06 0.32 -0.06 -0.06 11 1 -0.20 -0.03 -0.31 0.16 0.03 0.33 0.16 0.02 0.33 12 1 0.28 0.04 -0.03 -0.31 -0.04 0.06 0.32 0.06 -0.06 13 1 0.20 0.03 -0.31 0.16 0.03 -0.33 -0.16 -0.02 0.33 14 1 0.28 -0.04 0.03 0.31 -0.04 0.06 -0.32 0.06 -0.06 15 1 -0.28 -0.04 -0.03 -0.31 -0.04 -0.06 -0.32 -0.06 -0.06 16 1 -0.20 0.03 0.31 -0.16 0.03 0.33 -0.16 0.02 0.33 31 32 33 B1 A2 B2 Frequencies -- 1579.6847 1640.5896 3141.1704 Red. masses -- 1.8637 3.5185 1.0824 Frc consts -- 2.7402 5.5796 6.2922 IR Inten -- 0.0357 0.0000 7.7504 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 0.06 0.05 0.26 0.02 -0.01 -0.19 -0.12 -0.03 0.07 8 1 -0.27 0.00 0.00 0.36 0.00 0.00 0.00 0.12 -0.66 9 1 -0.27 0.00 0.00 -0.36 0.00 0.00 0.00 0.12 0.66 10 1 0.33 -0.09 -0.06 0.29 -0.02 -0.09 0.00 0.00 0.05 11 1 0.06 -0.05 0.26 -0.02 -0.01 0.19 0.12 -0.03 -0.07 12 1 0.33 0.09 -0.06 -0.29 -0.02 0.09 0.00 0.00 -0.05 13 1 0.06 -0.05 -0.26 0.02 0.01 0.19 0.12 -0.03 0.07 14 1 0.33 -0.09 0.06 -0.29 0.02 -0.09 0.00 0.00 -0.05 15 1 0.33 0.09 0.06 0.29 0.02 0.09 0.00 0.00 0.05 16 1 0.06 0.05 -0.26 -0.02 0.01 -0.19 -0.12 -0.03 -0.07 34 35 36 A1 A2 B2 Frequencies -- 3144.6404 3152.0930 3155.7507 Red. masses -- 1.0843 1.0588 1.0636 Frc consts -- 6.3172 6.1982 6.2406 IR Inten -- 35.3421 0.0000 14.4381 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 -0.01 0.00 0.00 0.00 0.00 -0.02 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 0.01 0.00 0.00 0.00 0.00 0.02 6 6 -0.01 0.00 0.00 -0.03 0.00 -0.02 -0.03 0.00 -0.02 7 1 0.11 0.02 -0.06 -0.26 -0.05 0.16 -0.24 -0.05 0.14 8 1 0.00 -0.13 0.67 0.00 0.00 0.00 0.00 -0.03 0.17 9 1 0.00 0.13 0.67 0.00 0.00 0.00 0.00 -0.03 -0.17 10 1 0.00 0.00 0.03 0.02 0.01 0.39 0.02 0.01 0.39 11 1 0.11 -0.02 -0.06 0.26 -0.05 -0.16 0.24 -0.05 -0.14 12 1 0.00 0.00 0.03 -0.02 0.01 -0.39 -0.02 0.01 -0.39 13 1 -0.11 0.02 -0.06 -0.26 0.05 -0.16 0.24 -0.05 0.14 14 1 0.00 0.00 0.03 -0.02 -0.01 0.39 0.02 0.01 -0.39 15 1 0.00 0.00 0.03 0.02 -0.01 -0.39 -0.02 0.01 0.39 16 1 -0.11 -0.02 -0.06 0.26 0.05 0.16 -0.24 -0.05 -0.14 37 38 39 B1 A1 A2 Frequencies -- 3161.2185 3166.8834 3238.5434 Red. masses -- 1.0556 1.0612 1.1153 Frc consts -- 6.2150 6.2704 6.8917 IR Inten -- 30.1936 5.4892 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 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 0.00 -0.02 0.03 0.00 -0.02 -0.03 0.01 -0.04 4 6 0.03 0.00 -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 0.00 0.02 -0.03 0.00 -0.02 0.03 -0.01 -0.04 7 1 -0.28 -0.06 0.17 0.27 0.06 -0.16 0.34 0.07 -0.19 8 1 0.00 0.00 0.00 0.00 0.03 -0.13 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.03 -0.13 0.00 0.00 0.00 10 1 -0.02 -0.01 -0.37 0.02 0.01 0.37 0.03 0.01 0.31 11 1 -0.28 0.06 0.17 0.27 -0.06 -0.16 -0.34 0.07 0.19 12 1 -0.02 0.01 -0.37 0.02 -0.01 0.37 -0.03 0.01 -0.31 13 1 -0.28 0.06 -0.17 -0.27 0.06 -0.16 0.34 -0.07 0.19 14 1 -0.02 -0.01 0.37 -0.02 -0.01 0.37 -0.03 -0.01 0.31 15 1 -0.02 0.01 0.37 -0.02 0.01 0.37 0.03 -0.01 -0.31 16 1 -0.28 -0.06 -0.17 -0.27 -0.06 -0.16 -0.34 -0.07 -0.19 40 41 42 B2 B1 A1 Frequencies -- 3241.0418 3250.1072 3255.5955 Red. masses -- 1.1148 1.1138 1.1136 Frc consts -- 6.8995 6.9317 6.9543 IR Inten -- 1.7018 16.2478 55.5313 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 0.19 -0.32 -0.07 0.18 0.31 0.07 -0.17 8 1 0.00 -0.02 0.11 0.00 0.00 0.00 0.00 0.02 -0.11 9 1 0.00 -0.02 -0.11 0.00 0.00 0.00 0.00 -0.02 -0.11 10 1 -0.03 -0.01 -0.30 0.03 0.01 0.33 -0.03 -0.01 -0.33 11 1 0.33 -0.07 -0.19 -0.32 0.07 0.18 0.31 -0.07 -0.17 12 1 0.03 -0.01 0.30 0.03 -0.01 0.33 -0.03 0.01 -0.33 13 1 0.33 -0.07 0.19 -0.32 0.07 -0.18 -0.31 0.07 -0.17 14 1 -0.03 -0.01 0.30 0.03 0.01 -0.33 0.03 0.01 -0.33 15 1 0.03 -0.01 -0.30 0.03 -0.01 -0.33 0.03 -0.01 -0.33 16 1 -0.33 -0.07 -0.19 -0.32 -0.07 -0.18 -0.31 -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 -- 409.43360 517.25140 805.12957 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) 0.21155 0.16745 0.10758 Rotational constants (GHZ): 4.40790 3.48910 2.24155 1 imaginary frequencies ignored. Zero-point vibrational energy 371647.1 (Joules/Mol) 88.82580 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.77 375.90 476.83 548.32 580.89 (Kelvin) 598.41 640.18 1081.05 1116.45 1129.91 1211.80 1233.57 1402.01 1426.94 1442.03 1481.43 1481.94 1506.59 1509.84 1557.32 1561.90 1870.74 1882.37 1885.76 1918.10 2121.57 2135.15 2232.62 2251.96 2272.81 2360.44 4519.44 4524.43 4535.15 4540.42 4548.28 4556.43 4659.54 4663.13 4676.17 4684.07 Zero-point correction= 0.141553 (Hartree/Particle) Thermal correction to Energy= 0.147858 Thermal correction to Enthalpy= 0.148802 Thermal correction to Gibbs Free Energy= 0.112786 Sum of electronic and zero-point Energies= -234.351362 Sum of electronic and thermal Energies= -234.345057 Sum of electronic and thermal Enthalpies= -234.344113 Sum of electronic and thermal Free Energies= -234.380129 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.782 24.315 75.801 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.259 Vibrational 91.005 18.353 11.413 Vibration 1 0.614 1.917 2.858 Vibration 2 0.669 1.744 1.653 Vibration 3 0.714 1.613 1.253 Vibration 4 0.751 1.510 1.035 Vibration 5 0.769 1.462 0.949 Vibration 6 0.779 1.436 0.906 Vibration 7 0.804 1.372 0.811 Q Log10(Q) Ln(Q) Total Bot 0.132472D-51 -51.877877 -119.453226 Total V=0 0.170533D+14 13.231809 30.467366 Vib (Bot) 0.613245D-64 -64.212366 -147.854437 Vib (Bot) 1 0.149595D+01 0.174918 0.402763 Vib (Bot) 2 0.742978D+00 -0.129024 -0.297089 Vib (Bot) 3 0.563293D+00 -0.249265 -0.573955 Vib (Bot) 4 0.474061D+00 -0.324166 -0.746420 Vib (Bot) 5 0.440252D+00 -0.356298 -0.820407 Vib (Bot) 6 0.423493D+00 -0.373154 -0.859218 Vib (Bot) 7 0.386985D+00 -0.412306 -0.949371 Vib (V=0) 0.789441D+01 0.897320 2.066155 Vib (V=0) 1 0.207730D+01 0.317499 0.731068 Vib (V=0) 2 0.139555D+01 0.144746 0.333291 Vib (V=0) 3 0.125319D+01 0.098018 0.225694 Vib (V=0) 4 0.118901D+01 0.075185 0.173120 Vib (V=0) 5 0.116620D+01 0.066773 0.153750 Vib (V=0) 6 0.115525D+01 0.062674 0.144313 Vib (V=0) 7 0.113226D+01 0.053947 0.124219 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.739081D+05 4.868692 11.210577 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005541 -0.000008888 0.000001031 2 6 0.000014103 -0.000010583 -0.000007678 3 6 0.000002141 -0.000008888 -0.000005213 4 6 -0.000005806 0.000008733 -0.000000886 5 6 0.000000663 0.000019216 -0.000000361 6 6 -0.000002407 0.000008733 0.000005358 7 1 -0.000001351 0.000000686 0.000000995 8 1 -0.000003483 0.000000794 0.000001896 9 1 -0.000001463 -0.000003686 0.000000796 10 1 -0.000001158 -0.000000281 0.000001820 11 1 -0.000000251 -0.000001751 0.000000397 12 1 -0.000000667 -0.000001370 0.000001553 13 1 -0.000001569 0.000000686 0.000000594 14 1 -0.000001666 -0.000001370 -0.000000283 15 1 -0.000002157 -0.000000281 -0.000000016 16 1 -0.000000470 -0.000001751 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019216 RMS 0.000005098 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -0.000004( 1) 3 C 2 -0.000011( 2) 1 -0.000011( 16) 4 C 3 -0.000033( 3) 2 -0.000072( 17) 1 0.000026( 30) 0 5 C 4 -0.000010( 4) 3 -0.000068( 18) 2 -0.000004( 31) 0 6 C 5 -0.000004( 5) 4 -0.000006( 19) 3 -0.000023( 32) 0 7 H 1 0.000001( 6) 2 -0.000003( 20) 3 0.000001( 33) 0 8 H 2 0.000004( 7) 1 0.000001( 21) 6 -0.000003( 34) 0 9 H 5 0.000004( 8) 4 0.000001( 22) 3 -0.000003( 35) 0 10 H 6 -0.000002( 9) 5 -0.000001( 23) 4 -0.000001( 36) 0 11 H 6 0.000001( 10) 5 -0.000003( 24) 4 -0.000001( 37) 0 12 H 1 -0.000002( 11) 2 -0.000001( 25) 3 0.000001( 38) 0 13 H 3 0.000001( 12) 2 -0.000003( 26) 1 -0.000001( 39) 0 14 H 3 -0.000002( 13) 2 -0.000001( 27) 1 -0.000001( 40) 0 15 H 4 -0.000002( 14) 3 -0.000001( 28) 2 -0.000002( 41) 0 16 H 4 0.000001( 15) 3 0.000003( 29) 2 0.000002( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000072313 RMS 0.000017380 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 --- -0.13020 0.00991 0.01652 0.03126 0.04911 Eigenvalues --- 0.05755 0.06439 0.06997 0.09279 0.09637 Eigenvalues --- 0.11544 0.12744 0.13095 0.13389 0.14772 Eigenvalues --- 0.17502 0.17578 0.23988 0.29328 0.29958 Eigenvalues --- 0.30578 0.31635 0.32143 0.34132 0.34834 Eigenvalues --- 0.35268 0.36005 0.36151 0.36459 0.37144 Eigenvalues --- 0.37215 0.37293 0.37478 0.38596 0.39732 Eigenvalues --- 0.41667 0.45483 0.50982 0.55867 0.71986 Eigenvalues --- 1.17514 1.37442 Eigenvalue 1 out of range, new value = 0.130203 Eigenvector: 1 B1 0.19704 B2 -0.17570 B3 0.52807 B4 -0.17809 B5 0.19699 B6 0.00405 B7 -0.00210 B8 -0.00153 B9 0.00382 B10 0.00374 B11 0.00298 B12 0.00049 B13 -0.00344 B14 -0.00418 B15 -0.00233 A1 -0.06573 A2 -0.20189 A3 -0.26461 A4 -0.06547 A5 -0.06327 A6 -0.00266 A7 0.02664 A8 -0.09924 A9 -0.06409 A10 -0.09885 A11 0.04157 A12 0.04451 A13 -0.12651 A14 -0.01504 D1 0.19094 D2 -0.00455 D3 -0.15017 D4 0.17758 D5 0.05760 D6 -0.00632 D7 0.34962 D8 -0.18587 D9 -0.35883 D10 0.12864 D11 -0.12935 D12 0.00545 D13 0.01690 Angle between quadratic step and forces= 70.41 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.63641 0.00000 0.00000 0.00008 0.00008 2.63649 B2 2.63641 -0.00001 0.00000 -0.00007 -0.00007 2.63634 B3 4.26117 -0.00003 0.00000 -0.00045 -0.00045 4.26073 B4 2.63641 -0.00001 0.00000 -0.00007 -0.00007 2.63634 B5 2.63641 0.00000 0.00000 0.00009 0.00009 2.63649 B6 2.05235 0.00000 0.00000 0.00001 0.00001 2.05236 B7 2.06080 0.00000 0.00000 0.00001 0.00001 2.06081 B8 2.06080 0.00000 0.00000 0.00001 0.00001 2.06081 B9 2.05316 0.00000 0.00000 0.00000 0.00000 2.05316 B10 2.05235 0.00000 0.00000 0.00001 0.00001 2.05236 B11 2.05316 0.00000 0.00000 0.00000 0.00000 2.05316 B12 2.05235 0.00000 0.00000 0.00001 0.00001 2.05236 B13 2.05316 0.00000 0.00000 0.00000 0.00000 2.05315 B14 2.05316 0.00000 0.00000 0.00000 0.00000 2.05315 B15 2.05235 0.00000 0.00000 0.00000 0.00000 2.05236 A1 2.14454 -0.00001 0.00000 -0.00004 -0.00004 2.14450 A2 1.79099 -0.00007 0.00000 -0.00003 -0.00003 1.79096 A3 1.79099 -0.00007 0.00000 -0.00006 -0.00006 1.79094 A4 2.14454 -0.00001 0.00000 -0.00004 -0.00004 2.14450 A5 2.09634 0.00000 0.00000 -0.00007 -0.00007 2.09627 A6 2.04623 0.00000 0.00000 -0.00001 -0.00001 2.04622 A7 2.04623 0.00000 0.00000 0.00000 0.00000 2.04623 A8 2.08573 0.00000 0.00000 -0.00007 -0.00007 2.08565 A9 2.09634 0.00000 0.00000 -0.00007 -0.00007 2.09627 A10 2.08573 0.00000 0.00000 -0.00007 -0.00007 2.08565 A11 2.09634 0.00000 0.00000 -0.00002 -0.00002 2.09632 A12 2.08573 0.00000 0.00000 -0.00001 -0.00001 2.08571 A13 1.56140 0.00000 0.00000 0.00003 0.00003 1.56143 A14 1.76471 0.00000 0.00000 0.00007 0.00007 1.76478 D1 -1.14708 0.00003 0.00000 0.00019 0.00019 -1.14689 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 1.14708 -0.00002 0.00000 -0.00017 -0.00017 1.14691 D4 3.08409 0.00000 0.00000 0.00008 0.00008 3.08417 D5 -1.66340 0.00000 0.00000 0.00002 0.00002 -1.66339 D6 -1.66340 0.00000 0.00000 -0.00001 -0.00001 -1.66341 D7 0.53956 0.00000 0.00000 0.00038 0.00038 0.53993 D8 -3.08409 0.00000 0.00000 -0.00008 -0.00008 -3.08417 D9 -0.53956 0.00000 0.00000 -0.00038 -0.00038 -0.53994 D10 -3.08409 0.00000 0.00000 0.00005 0.00005 -3.08404 D11 0.53956 0.00000 0.00000 0.00017 0.00017 0.53973 D12 2.09737 0.00000 0.00000 0.00000 0.00000 2.09737 D13 -2.17471 0.00000 0.00000 0.00000 0.00000 -2.17471 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000447 0.001800 YES RMS Displacement 0.000125 0.001200 YES Predicted change in Energy=-2.099616D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.3951 -DE/DX = 0.0 ! ! B2 1.3951 -DE/DX = 0.0 ! ! B3 2.2549 -DE/DX = 0.0 ! ! B4 1.3951 -DE/DX = 0.0 ! ! B5 1.3951 -DE/DX = 0.0 ! ! B6 1.0861 -DE/DX = 0.0 ! ! B7 1.0905 -DE/DX = 0.0 ! ! B8 1.0905 -DE/DX = 0.0 ! ! B9 1.0865 -DE/DX = 0.0 ! ! B10 1.0861 -DE/DX = 0.0 ! ! B11 1.0865 -DE/DX = 0.0 ! ! B12 1.0861 -DE/DX = 0.0 ! ! B13 1.0865 -DE/DX = 0.0 ! ! B14 1.0865 -DE/DX = 0.0 ! ! B15 1.0861 -DE/DX = 0.0 ! ! A1 122.8732 -DE/DX = 0.0 ! ! A2 102.6163 -DE/DX = -0.0001 ! ! A3 102.6163 -DE/DX = -0.0001 ! ! A4 122.8732 -DE/DX = 0.0 ! ! A5 120.1115 -DE/DX = 0.0 ! ! A6 117.2403 -DE/DX = 0.0 ! ! A7 117.2403 -DE/DX = 0.0 ! ! A8 119.5033 -DE/DX = 0.0 ! ! A9 120.1115 -DE/DX = 0.0 ! ! A10 119.5033 -DE/DX = 0.0 ! ! A11 120.1115 -DE/DX = 0.0 ! ! A12 119.5033 -DE/DX = 0.0 ! ! A13 89.4614 -DE/DX = 0.0 ! ! A14 101.1104 -DE/DX = 0.0 ! ! D1 -65.7229 -DE/DX = 0.0 ! ! D2 0.0 -DE/DX = 0.0 ! ! D3 65.7229 -DE/DX = 0.0 ! ! D4 176.7053 -DE/DX = 0.0 ! ! D5 -95.306 -DE/DX = 0.0 ! ! D6 -95.306 -DE/DX = 0.0 ! ! D7 30.9143 -DE/DX = 0.0 ! ! D8 -176.7053 -DE/DX = 0.0 ! ! D9 -30.9143 -DE/DX = 0.0 ! ! D10 -176.7053 -DE/DX = 0.0 ! ! D11 30.9143 -DE/DX = 0.0 ! ! D12 120.1707 -DE/DX = 0.0 ! ! D13 -124.602 -DE/DX = 0.0 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G|C6H10|PCUSER|23-Feb-2009|1||# freq rb3l yp/6-31g geom=connectivity||Boat TS Opt Freq||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,B1 0,5,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||B1=1.39512667|B2 =1.39512667|B3=2.254916|B4=1.39512667|B5=1.39512667|B6=1.08605906|B7=1 .09052598|B8=1.09052598|B9=1.08648397|B10=1.08605906|B11=1.08648397|B1 2=1.08605906|B13=1.08648397|B14=1.08648397|B15=1.08605906|A1=122.87323 04|A2=102.61630922|A3=102.61630922|A4=122.8732304|A5=120.11151298|A6=1 17.2402847|A7=117.2402847|A8=119.50334984|A9=120.11151298|A10=119.5033 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Job cpu time: 0 days 0 hours 3 minutes 11.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 23 11:42:33 2009.