Entering Link 1 = C:\G03W\l1.exe PID= 4652. 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 16-Feb-2011 ****************************************** %chk=jyx_anti2_optmisation.chk %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. --------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity --------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//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; ----------------------- jyx Anti2 freq analysis ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 C 2 B5 1 A4 3 D3 0 C 6 B6 2 A5 1 D4 0 H 6 B7 2 A6 1 D5 0 H 6 B8 2 A7 1 D6 0 H 7 B9 6 A8 2 D7 0 H 7 B10 6 A9 2 D8 0 C 7 B11 6 A10 2 D9 0 C 12 B12 7 A11 6 D10 0 H 12 B13 7 A12 6 D11 0 H 13 B14 12 A13 7 D12 0 H 13 B15 12 A14 7 D13 0 Variables: B1 1.33351 B2 1.08685 B3 1.08852 B4 1.09187 B5 1.50425 B6 1.54807 B7 1.09796 B8 1.09971 B9 1.09971 B10 1.09796 B11 1.50424 B12 1.33351 B13 1.09187 B14 1.08685 B15 1.08852 A1 121.87548 A2 121.64882 A3 118.9869 A4 125.28461 A5 112.67123 A6 109.7346 A7 109.78673 A8 108.19172 A9 109.61079 A10 112.66954 A11 125.28584 A12 115.72197 A13 121.8756 A14 121.64892 D1 -179.70133 D2 -0.38575 D3 -179.57698 D4 118.59395 D5 -3.83714 D6 -120.75505 D7 -58.47009 D8 57.47094 D9 179.96523 D10 -118.58969 D11 60.62887 D12 179.58403 D13 -0.71731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.3335 calculate D2E/DX2 analytically ! ! B2 1.0868 calculate D2E/DX2 analytically ! ! B3 1.0885 calculate D2E/DX2 analytically ! ! B4 1.0919 calculate D2E/DX2 analytically ! ! B5 1.5042 calculate D2E/DX2 analytically ! ! B6 1.5481 calculate D2E/DX2 analytically ! ! B7 1.098 calculate D2E/DX2 analytically ! ! B8 1.0997 calculate D2E/DX2 analytically ! ! B9 1.0997 calculate D2E/DX2 analytically ! ! B10 1.098 calculate D2E/DX2 analytically ! ! B11 1.5042 calculate D2E/DX2 analytically ! ! B12 1.3335 calculate D2E/DX2 analytically ! ! B13 1.0919 calculate D2E/DX2 analytically ! ! B14 1.0869 calculate D2E/DX2 analytically ! ! B15 1.0885 calculate D2E/DX2 analytically ! ! A1 121.8755 calculate D2E/DX2 analytically ! ! A2 121.6488 calculate D2E/DX2 analytically ! ! A3 118.9869 calculate D2E/DX2 analytically ! ! A4 125.2846 calculate D2E/DX2 analytically ! ! A5 112.6712 calculate D2E/DX2 analytically ! ! A6 109.7346 calculate D2E/DX2 analytically ! ! A7 109.7867 calculate D2E/DX2 analytically ! ! A8 108.1917 calculate D2E/DX2 analytically ! ! A9 109.6108 calculate D2E/DX2 analytically ! ! A10 112.6695 calculate D2E/DX2 analytically ! ! A11 125.2858 calculate D2E/DX2 analytically ! ! A12 115.722 calculate D2E/DX2 analytically ! ! A13 121.8756 calculate D2E/DX2 analytically ! ! A14 121.6489 calculate D2E/DX2 analytically ! ! D1 -179.7013 calculate D2E/DX2 analytically ! ! D2 -0.3857 calculate D2E/DX2 analytically ! ! D3 -179.577 calculate D2E/DX2 analytically ! ! D4 118.5939 calculate D2E/DX2 analytically ! ! D5 -3.8371 calculate D2E/DX2 analytically ! ! D6 -120.7551 calculate D2E/DX2 analytically ! ! D7 -58.4701 calculate D2E/DX2 analytically ! ! D8 57.4709 calculate D2E/DX2 analytically ! ! D9 179.9652 calculate D2E/DX2 analytically ! ! D10 -118.5897 calculate D2E/DX2 analytically ! ! D11 60.6289 calculate D2E/DX2 analytically ! ! D12 179.584 calculate D2E/DX2 analytically ! ! D13 -0.7173 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 1.333506 3 1 0 0.922951 0.000000 -0.573938 4 1 0 -0.926619 0.004830 -0.571157 5 1 0 0.955073 -0.006430 1.862638 6 6 0 -1.227873 -0.009066 2.202418 7 6 0 -1.310781 -1.263944 3.105156 8 1 0 -2.126629 0.053461 1.574846 9 1 0 -1.232663 0.880172 2.849401 10 1 0 -1.306575 -2.153191 2.458176 11 1 0 -0.411791 -1.326745 3.732359 12 6 0 -2.538236 -1.272565 3.974649 13 6 0 -2.537628 -1.272508 5.308158 14 1 0 -3.493538 -1.265906 3.445940 15 1 0 -3.460316 -1.272290 5.882519 16 1 0 -1.610750 -1.277551 5.878894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333506 0.000000 3 H 1.086850 2.119005 0.000000 4 H 1.088516 2.118109 1.849578 0.000000 5 H 2.093234 1.091873 2.436797 3.076402 0.000000 6 C 2.521587 1.504248 3.512019 2.789922 2.209233 7 C 3.599680 2.540560 4.485849 3.908023 2.873897 8 H 2.646800 2.140947 3.730961 2.459211 3.095690 9 H 3.226956 2.142918 4.140123 3.544023 2.558506 10 H 3.519375 2.758306 4.335981 3.738754 3.174634 11 H 3.982502 2.772060 4.699572 4.534136 2.665971 12 C 4.884659 3.877847 5.855671 4.989328 4.273978 13 C 6.019582 4.884331 6.942185 6.228425 5.066904 14 H 5.067724 4.274307 6.104696 4.933651 4.887050 15 H 6.942373 5.855428 7.906807 7.049865 6.103893 16 H 6.228005 4.988708 7.049172 6.611784 4.932495 6 7 8 9 10 6 C 0.000000 7 C 1.548073 0.000000 8 H 1.097960 2.177846 0.000000 9 H 1.099706 2.160728 1.762701 0.000000 10 H 2.160759 1.099710 2.514374 3.059381 0.000000 11 H 2.177840 1.097957 3.082288 2.514742 1.762724 12 C 2.540528 1.504240 2.772511 2.757713 2.142938 13 C 3.599634 2.521596 3.983055 3.518871 3.226995 14 H 2.873888 2.209200 2.666489 3.173809 2.558468 15 H 4.485832 3.512025 4.700254 4.335359 4.140135 16 H 3.907957 2.789945 4.534595 3.738522 3.544092 11 12 13 14 15 11 H 0.000000 12 C 2.140889 0.000000 13 C 2.646747 1.333509 0.000000 14 H 3.095626 1.091870 2.093242 0.000000 15 H 3.730906 2.119010 1.086851 2.436814 0.000000 16 H 2.459174 2.118113 1.088516 3.076409 1.849577 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.999232 -0.202871 0.150245 2 6 0 1.879362 0.441080 -0.180598 3 1 0 3.922480 0.326938 0.369695 4 1 0 3.037116 -1.289089 0.209925 5 1 0 1.889962 1.531960 -0.225931 6 6 0 0.560283 -0.212450 -0.489939 7 6 0 -0.560271 0.211859 0.490291 8 1 0 0.673707 -1.304347 -0.469621 9 1 0 0.243407 0.052661 -1.509085 10 1 0 -0.243679 -0.053761 1.509397 11 1 0 -0.673344 1.303796 0.470348 12 6 0 -1.879524 -0.441046 0.180411 13 6 0 -2.999091 0.203435 -0.150437 14 1 0 -1.890530 -1.531933 0.225400 15 1 0 -3.922513 -0.325951 -0.370180 16 1 0 -3.036553 1.289686 -0.209786 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2773745 1.3347821 1.3143557 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4860917583 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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= 20575167. 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) = -234.611710367 A.U. after 13 cycles Convg = 0.2466D-08 -V/T = 2.0103 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 19459386. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 16 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.74D-15 Conv= 1.00D-12. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 63.29 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63049 Alpha occ. eigenvalues -- -0.55582 -0.54729 -0.47485 -0.45812 -0.43914 Alpha occ. eigenvalues -- -0.40103 -0.39952 -0.38018 -0.35061 -0.33829 Alpha occ. eigenvalues -- -0.32900 -0.25910 -0.24665 Alpha virt. eigenvalues -- 0.01995 0.02739 0.10998 0.11370 0.12809 Alpha virt. eigenvalues -- 0.14702 0.15084 0.15796 0.18784 0.18826 Alpha virt. eigenvalues -- 0.19139 0.20591 0.24365 0.29684 0.31243 Alpha virt. eigenvalues -- 0.37520 0.37742 0.48794 0.51648 0.53034 Alpha virt. eigenvalues -- 0.53185 0.54843 0.58049 0.60559 0.60758 Alpha virt. eigenvalues -- 0.65081 0.66975 0.67849 0.68782 0.70383 Alpha virt. eigenvalues -- 0.74650 0.76288 0.79366 0.83500 0.84897 Alpha virt. eigenvalues -- 0.86693 0.87552 0.90043 0.90131 0.93155 Alpha virt. eigenvalues -- 0.93340 0.95926 0.96571 0.99381 1.10444 Alpha virt. eigenvalues -- 1.17501 1.18917 1.30458 1.30959 1.33668 Alpha virt. eigenvalues -- 1.37830 1.47345 1.48766 1.60932 1.62169 Alpha virt. eigenvalues -- 1.67714 1.71130 1.75447 1.85538 1.90208 Alpha virt. eigenvalues -- 1.91170 1.94125 1.98934 1.99918 2.01712 Alpha virt. eigenvalues -- 2.08913 2.13627 2.20150 2.23353 2.25381 Alpha virt. eigenvalues -- 2.34888 2.35741 2.41826 2.46355 2.51942 Alpha virt. eigenvalues -- 2.59878 2.61722 2.78459 2.78807 2.85128 Alpha virt. eigenvalues -- 2.93622 4.10563 4.12832 4.18610 4.32152 Alpha virt. eigenvalues -- 4.39382 4.51478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007058 0.684987 0.365379 0.368714 -0.047488 -0.032338 2 C 0.684987 4.770379 -0.024700 -0.035266 0.367101 0.388361 3 H 0.365379 -0.024700 0.568435 -0.043777 -0.008198 0.004903 4 H 0.368714 -0.035266 -0.043777 0.574901 0.006120 -0.012414 5 H -0.047488 0.367101 -0.008198 0.006120 0.610139 -0.056900 6 C -0.032338 0.388361 0.004903 -0.012414 -0.056900 5.054547 7 C -0.001592 -0.041034 -0.000103 0.000191 -0.002109 0.351922 8 H -0.006774 -0.037945 0.000054 0.007094 0.005400 0.367796 9 H 0.000814 -0.032383 -0.000207 0.000154 -0.001950 0.363112 10 H 0.001649 0.000502 -0.000051 0.000066 -0.000168 -0.043994 11 H 0.000083 -0.002068 0.000005 0.000020 0.004045 -0.038457 12 C -0.000045 0.003960 0.000002 -0.000008 0.000030 -0.041044 13 C -0.000001 -0.000045 0.000000 0.000000 0.000000 -0.001597 14 H 0.000000 0.000030 0.000000 0.000000 0.000006 -0.002104 15 H 0.000000 0.000002 0.000000 0.000000 0.000000 -0.000103 16 H 0.000000 -0.000008 0.000000 0.000000 0.000000 0.000191 7 8 9 10 11 12 1 C -0.001592 -0.006774 0.000814 0.001649 0.000083 -0.000045 2 C -0.041034 -0.037945 -0.032383 0.000502 -0.002068 0.003960 3 H -0.000103 0.000054 -0.000207 -0.000051 0.000005 0.000002 4 H 0.000191 0.007094 0.000154 0.000066 0.000020 -0.000008 5 H -0.002109 0.005400 -0.001950 -0.000168 0.004045 0.000030 6 C 0.351922 0.367796 0.363112 -0.043994 -0.038457 -0.041044 7 C 5.054554 -0.038440 -0.044015 0.363106 0.367811 0.388343 8 H -0.038440 0.597702 -0.035493 -0.004596 0.005351 -0.002063 9 H -0.044015 -0.035493 0.596255 0.006300 -0.004586 0.000503 10 H 0.363106 -0.004596 0.006300 0.596248 -0.035489 -0.032380 11 H 0.367811 0.005351 -0.004586 -0.035489 0.597699 -0.037956 12 C 0.388343 -0.002063 0.000503 -0.032380 -0.037956 4.770401 13 C -0.032335 0.000082 0.001652 0.000815 -0.006774 0.684996 14 H -0.056903 0.004039 -0.000168 -0.001952 0.005401 0.367099 15 H 0.004903 0.000005 -0.000051 -0.000207 0.000054 -0.024701 16 H -0.012414 0.000020 0.000066 0.000154 0.007094 -0.035266 13 14 15 16 1 C -0.000001 0.000000 0.000000 0.000000 2 C -0.000045 0.000030 0.000002 -0.000008 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000006 0.000000 0.000000 6 C -0.001597 -0.002104 -0.000103 0.000191 7 C -0.032335 -0.056903 0.004903 -0.012414 8 H 0.000082 0.004039 0.000005 0.000020 9 H 0.001652 -0.000168 -0.000051 0.000066 10 H 0.000815 -0.001952 -0.000207 0.000154 11 H -0.006774 0.005401 0.000054 0.007094 12 C 0.684996 0.367099 -0.024701 -0.035266 13 C 5.007049 -0.047488 0.365381 0.368712 14 H -0.047488 0.610146 -0.008198 0.006120 15 H 0.365381 -0.008198 0.568432 -0.043777 16 H 0.368712 0.006120 -0.043777 0.574901 Mulliken atomic charges: 1 1 C -0.340445 2 C -0.041873 3 H 0.138258 4 H 0.134206 5 H 0.123974 6 C -0.301880 7 C -0.301886 8 H 0.137767 9 H 0.149997 10 H 0.149996 11 H 0.137768 12 C -0.041871 13 C -0.340447 14 H 0.123972 15 H 0.138260 16 H 0.134206 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067981 2 C 0.082101 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.014116 7 C -0.014123 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.082101 13 C -0.067982 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.106834 2 C 0.069903 3 H 0.013841 4 H 0.017933 5 H -0.013609 6 C 0.103712 7 C 0.103726 8 H -0.041184 9 H -0.043774 10 H -0.043790 11 H -0.041171 12 C 0.069917 13 C -0.106835 14 H -0.013615 15 H 0.013845 16 H 0.017934 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.075060 2 C 0.056294 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.018754 7 C 0.018766 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.056302 13 C -0.075056 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 926.2655 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3807 YY= -35.8021 ZZ= -40.5345 XY= 0.1562 XZ= 1.1416 YZ= -0.4385 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1416 YY= 2.4370 ZZ= -2.2954 XY= 0.1562 XZ= 1.1416 YZ= -0.4385 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0005 YYY= 0.0007 ZZZ= 0.0011 XYY= 0.0005 XXY= 0.0007 XXZ= -0.0016 XZZ= -0.0008 YZZ= -0.0011 YYZ= 0.0002 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.4771 YYYY= -100.4560 ZZZZ= -83.7455 XXXY= 8.2850 XXXZ= 27.2910 YYYX= -1.1992 YYYZ= -0.9532 ZZZX= -0.3416 ZZZY= -0.9004 XXYY= -187.1113 XXZZ= -215.9083 YYZZ= -33.4082 XXYZ= -0.2025 YYXZ= 0.4416 ZZXY= 0.0975 N-N= 2.114860917583D+02 E-N=-9.649387629727D+02 KE= 2.322230523353D+02 Exact polarizability: 93.189 -7.740 58.615 10.106 -2.603 38.074 Approx polarizability: 117.305 -18.330 87.030 17.276 -6.650 54.749 Full mass-weighted force constant matrix: Low frequencies --- -9.4475 0.0006 0.0008 0.0009 3.3416 13.1732 Low frequencies --- 74.3030 81.0387 121.4224 Diagonal vibrational polarizability: 1.5817885 0.9488834 3.7885048 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 74.3030 81.0387 121.4159 Red. masses -- 2.7378 2.6594 2.4736 Frc consts -- 0.0089 0.0103 0.0215 IR Inten -- 0.0199 0.1171 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.22 0.04 0.18 -0.02 0.13 0.01 -0.10 2 6 0.02 0.00 -0.10 -0.05 0.00 -0.05 0.03 -0.03 0.13 3 1 -0.07 0.03 0.26 -0.02 0.32 -0.11 0.11 0.06 -0.13 4 1 -0.11 0.03 0.44 0.18 0.19 0.11 0.23 0.01 -0.27 5 1 0.07 -0.01 -0.31 -0.19 -0.01 -0.17 -0.06 -0.02 0.29 6 6 0.04 -0.02 -0.13 0.01 -0.18 0.06 0.06 -0.08 0.11 7 6 0.04 -0.01 -0.13 0.01 -0.18 0.06 -0.06 0.08 -0.11 8 1 0.04 -0.01 -0.11 0.11 -0.17 0.16 0.06 -0.08 0.29 9 1 0.05 -0.03 -0.14 -0.05 -0.30 0.05 0.19 -0.25 0.02 10 1 0.05 -0.03 -0.14 -0.05 -0.30 0.05 -0.19 0.25 -0.02 11 1 0.04 -0.01 -0.11 0.11 -0.17 0.16 -0.06 0.08 -0.29 12 6 0.02 0.00 -0.10 -0.05 0.00 -0.05 -0.03 0.03 -0.13 13 6 -0.06 0.02 0.22 0.04 0.18 -0.02 -0.13 -0.01 0.10 14 1 0.07 -0.01 -0.31 -0.19 -0.01 -0.17 0.06 0.02 -0.29 15 1 -0.07 0.03 0.26 -0.02 0.32 -0.11 -0.11 -0.06 0.13 16 1 -0.11 0.03 0.44 0.18 0.19 0.11 -0.23 -0.01 0.27 4 5 6 A A A Frequencies -- 220.6830 348.8509 394.5013 Red. masses -- 1.7641 2.4938 1.9819 Frc consts -- 0.0506 0.1788 0.1817 IR Inten -- 0.1574 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.03 0.16 0.00 0.02 -0.08 -0.05 -0.03 2 6 -0.04 -0.01 0.10 0.17 0.01 -0.04 0.02 0.15 0.01 3 1 -0.08 0.12 0.26 0.21 -0.01 -0.18 0.08 -0.30 -0.12 4 1 0.17 0.03 -0.27 0.11 0.01 0.28 -0.38 -0.06 0.01 5 1 -0.17 0.00 0.41 0.30 0.00 -0.29 0.12 0.14 -0.10 6 6 0.02 -0.04 -0.13 0.07 0.09 0.00 0.06 0.04 0.07 7 6 0.02 -0.04 -0.13 -0.07 -0.09 0.00 -0.06 -0.04 -0.07 8 1 0.03 -0.04 -0.20 0.06 0.08 -0.16 0.23 0.06 0.23 9 1 0.10 0.04 -0.13 0.11 0.22 0.02 0.09 -0.17 0.01 10 1 0.10 0.04 -0.13 -0.11 -0.22 -0.02 -0.09 0.17 -0.01 11 1 0.03 -0.04 -0.20 -0.06 -0.08 0.16 -0.23 -0.06 -0.23 12 6 -0.04 -0.01 0.10 -0.17 -0.01 0.04 -0.02 -0.15 -0.01 13 6 0.01 0.05 0.03 -0.16 0.00 -0.02 0.08 0.05 0.03 14 1 -0.17 0.00 0.41 -0.30 0.00 0.29 -0.12 -0.14 0.10 15 1 -0.08 0.12 0.26 -0.21 0.01 0.18 -0.08 0.30 0.12 16 1 0.17 0.03 -0.27 -0.11 -0.01 -0.28 0.38 0.06 -0.01 7 8 9 A A A Frequencies -- 462.2859 625.7039 669.5306 Red. masses -- 1.9606 1.5557 1.4846 Frc consts -- 0.2469 0.3588 0.3921 IR Inten -- 2.8981 0.0000 20.0034 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.03 -0.02 -0.03 0.01 -0.03 0.01 -0.01 0.02 2 6 0.00 0.13 0.00 -0.08 -0.03 0.11 0.04 -0.02 -0.12 3 1 0.00 -0.25 0.11 0.05 0.05 -0.49 -0.13 0.05 0.47 4 1 -0.33 -0.04 -0.18 -0.06 0.03 0.31 0.14 -0.02 -0.28 5 1 -0.04 0.13 0.09 -0.03 -0.05 -0.23 -0.01 0.00 0.21 6 6 0.10 -0.06 0.01 -0.03 0.01 0.04 -0.03 0.03 0.05 7 6 0.10 -0.06 0.01 0.03 -0.01 -0.04 -0.03 0.03 0.05 8 1 0.30 -0.04 0.19 -0.11 0.00 -0.11 -0.06 0.03 0.19 9 1 0.06 -0.28 -0.03 0.09 0.19 0.05 -0.18 -0.13 0.05 10 1 0.06 -0.28 -0.03 -0.09 -0.19 -0.05 -0.18 -0.13 0.05 11 1 0.30 -0.04 0.19 0.11 0.00 0.11 -0.06 0.03 0.19 12 6 0.00 0.13 0.00 0.08 0.03 -0.11 0.04 -0.02 -0.12 13 6 -0.10 -0.03 -0.02 0.03 -0.01 0.03 0.01 -0.01 0.02 14 1 -0.04 0.13 0.09 0.03 0.05 0.23 -0.01 0.00 0.21 15 1 0.00 -0.26 0.11 -0.05 -0.05 0.49 -0.13 0.05 0.47 16 1 -0.33 -0.04 -0.18 0.06 -0.03 -0.31 0.14 -0.02 -0.28 10 11 12 A A A Frequencies -- 788.4045 938.1133 938.4739 Red. masses -- 1.2171 2.0050 1.3480 Frc consts -- 0.4457 1.0396 0.6995 IR Inten -- 4.0269 11.8383 0.0004 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 -0.11 -0.03 0.03 0.01 -0.02 -0.11 2 6 0.01 0.01 -0.04 -0.06 -0.06 -0.04 -0.02 -0.01 0.02 3 1 0.00 -0.06 0.10 -0.24 0.33 -0.30 -0.20 0.12 0.46 4 1 -0.10 0.01 -0.05 0.32 -0.02 -0.16 -0.02 0.01 0.46 5 1 -0.09 0.01 0.00 0.04 -0.06 0.02 0.05 -0.01 0.00 6 6 0.04 -0.05 0.06 0.13 0.06 0.04 0.01 0.03 0.02 7 6 0.04 -0.05 0.06 0.13 0.06 0.04 -0.01 -0.03 -0.02 8 1 0.05 -0.06 -0.45 0.17 0.07 0.04 0.05 0.03 0.04 9 1 -0.16 0.40 0.23 0.15 0.08 0.04 0.02 0.00 0.01 10 1 -0.16 0.40 0.23 0.15 0.08 0.04 -0.02 0.00 -0.01 11 1 0.05 -0.06 -0.45 0.17 0.07 0.04 -0.05 -0.03 -0.04 12 6 0.01 0.01 -0.04 -0.06 -0.06 -0.04 0.02 0.01 -0.03 13 6 -0.02 0.01 0.00 -0.11 -0.03 0.03 -0.01 0.02 0.11 14 1 -0.09 0.01 0.00 0.04 -0.06 0.02 -0.05 0.01 0.00 15 1 0.00 -0.06 0.10 -0.24 0.33 -0.29 0.20 -0.11 -0.46 16 1 -0.10 0.01 -0.05 0.32 -0.02 -0.16 0.03 -0.01 -0.46 13 14 15 A A A Frequencies -- 939.9880 941.3857 1002.1650 Red. masses -- 1.4218 1.4207 1.8525 Frc consts -- 0.7402 0.7418 1.0962 IR Inten -- 61.8043 0.0002 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.12 0.06 0.05 -0.02 0.06 -0.01 0.00 2 6 0.03 0.02 -0.03 0.02 0.02 0.03 0.02 0.05 0.06 3 1 0.22 -0.14 -0.43 0.21 -0.31 0.18 0.14 -0.08 -0.15 4 1 0.03 -0.02 -0.47 -0.38 0.03 0.06 -0.02 0.00 0.24 5 1 -0.02 0.02 0.01 -0.23 0.02 -0.07 0.14 0.06 0.20 6 6 -0.04 -0.02 -0.01 0.00 -0.10 -0.04 -0.15 0.02 -0.08 7 6 -0.04 -0.02 -0.01 0.00 0.10 0.04 0.15 -0.02 0.08 8 1 -0.06 -0.02 -0.02 -0.19 -0.12 -0.18 -0.03 0.04 0.22 9 1 -0.07 -0.02 0.00 0.03 0.11 0.00 -0.38 -0.31 -0.09 10 1 -0.07 -0.02 0.00 -0.04 -0.11 0.00 0.38 0.31 0.09 11 1 -0.06 -0.02 -0.02 0.19 0.12 0.18 0.03 -0.04 -0.22 12 6 0.03 0.02 -0.03 -0.02 -0.02 -0.03 -0.02 -0.05 -0.06 13 6 0.01 0.02 0.12 -0.06 -0.05 0.02 -0.06 0.01 0.00 14 1 -0.02 0.02 0.01 0.23 -0.02 0.07 -0.14 -0.05 -0.20 15 1 0.22 -0.14 -0.42 -0.21 0.31 -0.18 -0.14 0.08 0.15 16 1 0.03 -0.02 -0.47 0.38 -0.03 -0.06 0.02 0.00 -0.24 16 17 18 A A A Frequencies -- 1033.8805 1035.8636 1042.6049 Red. masses -- 2.4989 1.0876 1.3195 Frc consts -- 1.5738 0.6876 0.8451 IR Inten -- 0.0001 19.7170 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 0.00 0.01 -0.01 -0.01 0.01 0.01 2 6 0.02 0.01 -0.02 -0.02 -0.01 0.05 0.02 -0.01 -0.09 3 1 0.03 -0.09 0.26 -0.03 -0.03 0.24 0.05 -0.02 -0.18 4 1 -0.02 0.00 -0.27 0.02 -0.01 -0.34 -0.10 0.02 0.27 5 1 0.04 0.00 -0.22 0.05 -0.04 -0.54 -0.20 0.02 0.55 6 6 -0.15 0.07 0.20 0.01 0.00 0.01 0.00 0.01 0.07 7 6 0.15 -0.07 -0.20 0.01 0.00 0.01 0.00 -0.01 -0.07 8 1 -0.35 0.04 0.11 -0.08 -0.01 0.03 -0.05 0.00 -0.06 9 1 -0.15 0.17 0.23 0.11 0.05 -0.01 0.03 0.09 0.08 10 1 0.15 -0.17 -0.23 0.11 0.05 -0.01 -0.03 -0.09 -0.08 11 1 0.34 -0.04 -0.11 -0.08 -0.01 0.03 0.05 0.00 0.06 12 6 -0.02 -0.01 0.02 -0.02 -0.01 0.05 -0.02 0.01 0.09 13 6 -0.03 -0.02 -0.01 0.00 0.01 -0.01 0.01 -0.01 -0.01 14 1 -0.04 0.00 0.22 0.05 -0.04 -0.54 0.20 -0.02 -0.55 15 1 -0.03 0.09 -0.25 -0.03 -0.03 0.24 -0.05 0.02 0.18 16 1 0.02 0.00 0.27 0.02 -0.01 -0.34 0.10 -0.02 -0.27 19 20 21 A A A Frequencies -- 1068.1128 1203.2237 1250.6342 Red. masses -- 1.3464 2.0967 1.4149 Frc consts -- 0.9050 1.7885 1.3039 IR Inten -- 9.5918 0.0000 0.5893 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 -0.05 -0.06 -0.01 -0.04 -0.03 -0.01 2 6 0.02 0.07 0.04 0.06 0.13 0.01 0.06 0.08 -0.02 3 1 -0.13 0.17 0.00 -0.18 0.21 -0.06 -0.13 0.14 0.00 4 1 0.29 -0.04 -0.01 0.26 -0.03 0.07 0.14 -0.02 0.02 5 1 0.40 0.07 -0.09 0.29 0.13 0.06 0.07 0.08 0.06 6 6 -0.06 -0.04 -0.02 -0.02 -0.15 0.02 -0.03 -0.07 0.03 7 6 -0.06 -0.04 -0.02 0.02 0.15 -0.02 -0.03 -0.07 0.03 8 1 0.27 -0.01 -0.13 -0.24 -0.17 -0.25 -0.42 -0.11 -0.03 9 1 -0.30 -0.06 0.05 -0.07 0.15 0.11 0.45 0.11 -0.08 10 1 -0.30 -0.06 0.05 0.07 -0.15 -0.11 0.45 0.11 -0.08 11 1 0.27 -0.01 -0.13 0.24 0.17 0.25 -0.42 -0.11 -0.03 12 6 0.02 0.07 0.04 -0.06 -0.13 -0.01 0.06 0.08 -0.02 13 6 -0.01 -0.05 0.00 0.05 0.06 0.01 -0.04 -0.03 -0.01 14 1 0.40 0.07 -0.09 -0.29 -0.13 -0.07 0.07 0.08 0.06 15 1 -0.13 0.17 0.00 0.18 -0.21 0.06 -0.13 0.14 0.00 16 1 0.29 -0.04 -0.01 -0.26 0.03 -0.07 0.14 -0.02 0.02 22 23 24 A A A Frequencies -- 1289.1731 1323.3385 1338.6675 Red. masses -- 1.2802 1.1082 1.2604 Frc consts -- 1.2536 1.1435 1.3308 IR Inten -- 6.4524 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 0.02 -0.03 0.01 -0.01 0.07 -0.01 2 6 -0.02 -0.03 -0.03 -0.02 0.01 0.01 -0.02 -0.06 0.00 3 1 0.06 -0.08 0.07 0.04 -0.06 0.01 0.03 -0.02 0.01 4 1 -0.07 0.02 -0.04 0.14 -0.03 0.04 -0.25 0.06 -0.07 5 1 0.18 -0.03 0.07 -0.26 0.01 -0.10 0.53 -0.07 0.13 6 6 -0.08 0.01 0.04 0.03 -0.02 0.03 0.01 -0.04 0.02 7 6 -0.08 0.01 0.04 -0.03 0.02 -0.03 -0.01 0.04 -0.02 8 1 0.45 0.05 -0.14 0.35 0.01 -0.15 0.23 -0.02 -0.14 9 1 0.44 0.03 -0.11 -0.45 0.03 0.20 -0.18 0.04 0.10 10 1 0.44 0.03 -0.11 0.45 -0.03 -0.20 0.18 -0.04 -0.10 11 1 0.45 0.05 -0.14 -0.35 -0.01 0.15 -0.23 0.02 0.14 12 6 -0.02 -0.03 -0.03 0.02 -0.01 -0.01 0.02 0.06 0.00 13 6 0.01 0.03 0.00 -0.02 0.03 -0.01 0.01 -0.07 0.01 14 1 0.18 -0.03 0.07 0.26 -0.01 0.10 -0.53 0.07 -0.13 15 1 0.06 -0.08 0.07 -0.04 0.06 -0.01 -0.03 0.02 -0.01 16 1 -0.07 0.02 -0.04 -0.14 0.03 -0.04 0.25 -0.06 0.07 25 26 27 A A A Frequencies -- 1342.6089 1384.5267 1473.7719 Red. masses -- 1.2415 1.4048 1.1814 Frc consts -- 1.3185 1.5866 1.5119 IR Inten -- 1.3932 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 0.01 -0.01 0.01 -0.01 -0.01 0.02 -0.01 2 6 -0.01 0.06 -0.01 0.01 -0.02 0.02 -0.07 0.01 -0.02 3 1 0.03 -0.06 0.02 -0.07 0.11 -0.05 0.22 -0.40 0.08 4 1 0.30 -0.06 0.08 -0.14 0.01 -0.01 0.39 0.03 0.11 5 1 -0.55 0.06 -0.15 0.00 -0.02 0.01 0.17 0.01 0.06 6 6 -0.03 0.02 0.01 0.12 0.03 -0.02 0.03 -0.01 -0.01 7 6 -0.03 0.02 0.01 -0.12 -0.03 0.02 -0.03 0.01 0.01 8 1 0.21 0.05 -0.03 -0.45 -0.02 0.21 -0.09 -0.01 0.19 9 1 0.07 0.00 -0.03 -0.41 0.00 0.14 0.01 0.17 0.05 10 1 0.07 0.00 -0.03 0.41 0.00 -0.14 -0.01 -0.17 -0.05 11 1 0.21 0.05 -0.03 0.45 0.02 -0.21 0.09 0.01 -0.19 12 6 -0.01 0.06 -0.01 -0.01 0.02 -0.02 0.07 -0.01 0.02 13 6 0.03 -0.07 0.01 0.01 -0.01 0.01 0.01 -0.02 0.01 14 1 -0.55 0.06 -0.15 0.00 0.02 -0.01 -0.17 -0.01 -0.06 15 1 0.03 -0.06 0.02 0.07 -0.11 0.05 -0.22 0.40 -0.08 16 1 0.30 -0.06 0.08 0.14 -0.01 0.01 -0.39 -0.03 -0.11 28 29 30 A A A Frequencies -- 1476.1941 1509.2326 1523.6718 Red. masses -- 1.1824 1.1104 1.1070 Frc consts -- 1.5181 1.4901 1.5141 IR Inten -- 1.5108 0.0000 5.6270 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 2 6 0.07 -0.01 0.02 -0.02 0.00 0.00 0.01 0.00 0.00 3 1 -0.23 0.42 -0.08 0.07 -0.12 0.03 -0.04 0.08 -0.02 4 1 -0.41 -0.03 -0.11 0.12 0.01 0.02 -0.08 -0.01 -0.01 5 1 -0.20 -0.01 -0.06 0.05 0.00 0.00 -0.02 0.00 0.02 6 6 -0.03 0.01 0.01 0.03 0.04 0.04 -0.02 -0.04 -0.05 7 6 -0.03 0.01 0.01 -0.03 -0.04 -0.04 -0.02 -0.04 -0.05 8 1 0.08 0.02 -0.11 -0.20 -0.01 -0.44 0.16 0.00 0.46 9 1 -0.01 -0.11 -0.04 -0.02 -0.47 -0.09 0.00 0.48 0.10 10 1 -0.01 -0.11 -0.04 0.02 0.47 0.09 0.00 0.48 0.10 11 1 0.08 0.02 -0.11 0.20 0.01 0.44 0.16 0.00 0.46 12 6 0.07 -0.01 0.02 0.02 0.00 0.00 0.01 0.00 0.00 13 6 0.02 -0.02 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 14 1 -0.20 -0.01 -0.06 -0.05 0.00 0.00 -0.02 0.00 0.02 15 1 -0.23 0.42 -0.08 -0.07 0.12 -0.03 -0.04 0.08 -0.02 16 1 -0.41 -0.03 -0.11 -0.12 -0.01 -0.02 -0.08 -0.01 -0.01 31 32 33 A A A Frequencies -- 1731.0978 1734.3370 3021.8946 Red. masses -- 4.4522 4.5019 1.0619 Frc consts -- 7.8608 7.9784 5.7131 IR Inten -- 0.0000 18.1271 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.12 0.07 -0.22 0.12 -0.07 0.00 0.00 0.00 2 6 -0.26 0.10 -0.08 0.27 -0.10 0.08 0.00 0.00 0.00 3 1 0.02 0.32 0.00 -0.03 -0.32 0.01 0.00 0.00 0.00 4 1 -0.31 -0.18 -0.07 0.30 0.17 0.07 0.00 -0.01 0.00 5 1 0.25 0.13 0.06 -0.26 -0.13 -0.06 0.00 0.02 0.00 6 6 0.04 -0.01 0.01 -0.05 0.00 -0.01 -0.01 -0.01 -0.05 7 6 -0.04 0.01 -0.01 -0.05 0.00 -0.01 0.01 0.01 0.05 8 1 -0.11 -0.02 -0.02 0.13 0.02 0.01 -0.04 0.32 -0.02 9 1 0.10 0.03 -0.01 -0.07 -0.03 -0.01 0.18 -0.16 0.58 10 1 -0.10 -0.03 0.01 -0.07 -0.03 -0.01 -0.18 0.16 -0.58 11 1 0.11 0.02 0.02 0.13 0.02 0.01 0.04 -0.32 0.02 12 6 0.26 -0.10 0.08 0.27 -0.10 0.08 0.00 0.00 0.00 13 6 -0.23 0.12 -0.07 -0.22 0.12 -0.07 0.00 0.00 0.00 14 1 -0.25 -0.13 -0.06 -0.26 -0.13 -0.06 0.00 -0.02 0.00 15 1 -0.02 -0.32 0.00 -0.03 -0.32 0.01 0.00 0.00 0.00 16 1 0.31 0.18 0.07 0.30 0.17 0.07 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 3031.5019 3060.3384 3080.2925 Red. masses -- 1.0613 1.0983 1.1026 Frc consts -- 5.7463 6.0607 6.1637 IR Inten -- 53.5800 0.0000 35.7672 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 4 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 5 1 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.12 0.01 6 6 -0.01 -0.02 -0.04 0.01 -0.06 0.02 0.01 -0.06 0.03 7 6 -0.01 -0.02 -0.04 -0.01 0.06 -0.02 0.01 -0.06 0.03 8 1 -0.04 0.38 -0.02 -0.06 0.63 -0.01 -0.06 0.58 -0.01 9 1 0.17 -0.15 0.55 -0.09 0.07 -0.29 -0.11 0.08 -0.34 10 1 0.17 -0.15 0.55 0.09 -0.07 0.29 -0.11 0.08 -0.34 11 1 -0.04 0.38 -0.02 0.06 -0.63 0.01 -0.06 0.58 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 -0.12 0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 16 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 3135.8047 3136.8982 3155.4168 Red. masses -- 1.0834 1.0834 1.0662 Frc consts -- 6.2769 6.2812 6.2549 IR Inten -- 0.0057 56.1826 14.7047 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.04 0.03 -0.01 2 6 0.00 -0.06 0.00 0.00 -0.06 0.00 0.01 -0.02 0.00 3 1 -0.14 -0.09 -0.03 -0.14 -0.08 -0.03 0.34 0.21 0.08 4 1 0.00 0.10 0.00 0.00 0.09 0.00 0.01 -0.55 0.03 5 1 0.01 0.68 -0.03 0.01 0.66 -0.03 0.00 0.16 -0.01 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.04 0.00 -0.01 0.10 0.00 0.00 0.01 0.00 9 1 -0.01 0.01 -0.03 -0.02 0.01 -0.05 -0.01 0.00 -0.01 10 1 0.01 -0.01 0.03 -0.02 0.01 -0.05 -0.01 0.00 -0.01 11 1 0.00 -0.04 0.00 -0.01 0.10 0.00 0.00 0.01 0.00 12 6 0.00 0.06 0.00 0.00 -0.06 0.00 0.01 -0.02 0.00 13 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.04 0.03 -0.01 14 1 -0.01 -0.67 0.03 0.01 0.67 -0.03 0.00 0.16 -0.01 15 1 0.14 0.08 0.03 -0.14 -0.08 -0.03 0.34 0.21 0.08 16 1 0.00 -0.10 0.00 0.00 0.09 0.00 0.01 -0.55 0.03 40 41 42 A A A Frequencies -- 3155.6744 3233.8071 3233.8346 Red. masses -- 1.0665 1.1155 1.1155 Frc consts -- 6.2575 6.8731 6.8733 IR Inten -- 0.0001 0.2009 45.2823 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.01 -0.04 -0.05 -0.01 -0.04 -0.06 -0.01 2 6 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 3 1 -0.34 -0.21 -0.08 0.44 0.25 0.10 0.50 0.29 0.12 4 1 -0.01 0.55 -0.03 -0.02 0.40 -0.02 -0.02 0.45 -0.03 5 1 0.00 -0.17 0.01 0.00 0.07 0.00 0.00 0.08 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 9 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 12 6 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 13 6 -0.04 0.03 -0.01 0.04 0.06 0.01 -0.04 -0.05 -0.01 14 1 0.00 0.17 -0.01 0.00 -0.08 0.00 0.00 0.07 0.00 15 1 0.34 0.21 0.08 -0.50 -0.29 -0.12 0.44 0.25 0.10 16 1 0.01 -0.55 0.03 0.02 -0.45 0.03 -0.02 0.40 -0.02 ------------------- - 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 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 -- 110.874221352.086751373.09959 X 0.99998 -0.00352 0.00545 Y 0.00345 0.99993 0.01138 Z -0.00549 -0.01136 0.99992 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78119 0.06406 0.06308 Rotational constants (GHZ): 16.27737 1.33478 1.31436 Zero-point vibrational energy 374151.5 (Joules/Mol) 89.42435 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 106.91 116.60 174.69 317.51 501.92 (Kelvin) 567.60 665.13 900.25 963.30 1134.34 1349.73 1350.25 1352.43 1354.44 1441.89 1487.52 1490.37 1500.07 1536.77 1731.17 1799.38 1854.83 1903.99 1926.04 1931.71 1992.02 2120.43 2123.91 2171.45 2192.22 2490.66 2495.32 4347.83 4361.65 4403.14 4431.85 4511.72 4513.29 4539.94 4540.31 4652.72 4652.76 Zero-point correction= 0.142507 (Hartree/Particle) Thermal correction to Energy= 0.149853 Thermal correction to Enthalpy= 0.150797 Thermal correction to Gibbs Free Energy= 0.110934 Sum of electronic and zero-point Energies= -234.469204 Sum of electronic and thermal Energies= -234.461857 Sum of electronic and thermal Enthalpies= -234.460913 Sum of electronic and thermal Free Energies= -234.500777 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.034 25.460 83.900 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.257 19.498 17.947 Vibration 1 0.599 1.966 4.036 Vibration 2 0.600 1.962 3.866 Vibration 3 0.609 1.931 3.078 Vibration 4 0.647 1.810 1.953 Vibration 5 0.726 1.578 1.171 Vibration 6 0.761 1.482 0.983 Vibration 7 0.820 1.334 0.759 Q Log10(Q) Ln(Q) Total Bot 0.942253D-51 -51.025832 -117.491321 Total V=0 0.333119D+15 14.522599 33.439521 Vib (Bot) 0.198498D-63 -63.702245 -146.679839 Vib (Bot) 1 0.277403D+01 0.443111 1.020302 Vib (Bot) 2 0.254089D+01 0.404986 0.932514 Vib (Bot) 3 0.168257D+01 0.225972 0.520320 Vib (Bot) 4 0.896068D+00 -0.047659 -0.109739 Vib (Bot) 5 0.529272D+00 -0.276321 -0.636253 Vib (Bot) 6 0.453613D+00 -0.343315 -0.790512 Vib (Bot) 7 0.367232D+00 -0.435060 -1.001762 Vib (V=0) 0.701758D+02 1.846187 4.251003 Vib (V=0) 1 0.331873D+01 0.520972 1.199583 Vib (V=0) 2 0.308962D+01 0.489905 1.128047 Vib (V=0) 3 0.225529D+01 0.353202 0.813277 Vib (V=0) 4 0.152613D+01 0.183591 0.422734 Vib (V=0) 5 0.122810D+01 0.089234 0.205468 Vib (V=0) 6 0.117510D+01 0.070076 0.161356 Vib (V=0) 7 0.112037D+01 0.049362 0.113659 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162411D+06 5.210615 11.997884 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002202 0.000004156 -0.000003606 2 6 -0.000005375 0.000002161 0.000001630 3 1 -0.000000673 0.000005850 -0.000000328 4 1 -0.000001525 -0.000002570 -0.000001147 5 1 -0.000004260 0.000005284 0.000001918 6 6 -0.000002431 0.000015453 -0.000004457 7 6 0.000006844 -0.000006879 0.000010316 8 1 0.000000984 -0.000005209 -0.000000657 9 1 -0.000001230 -0.000001390 0.000000110 10 1 0.000005529 0.000004269 0.000002989 11 1 0.000003993 0.000004922 -0.000001265 12 6 -0.000004397 -0.000014207 -0.000006013 13 6 0.000002813 -0.000006384 -0.000000457 14 1 -0.000001063 -0.000005127 0.000000925 15 1 0.000001110 -0.000001089 -0.000000657 16 1 0.000001882 0.000000759 0.000000699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015453 RMS 0.000004797 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000005( 1) 3 H 1 0.000000( 2) 2 0.000001( 16) 4 H 1 0.000002( 3) 2 0.000000( 17) 3 -0.000005( 30) 0 5 H 2 -0.000003( 4) 1 0.000008( 18) 3 0.000009( 31) 0 6 C 2 -0.000010( 5) 1 0.000058( 19) 3 0.000180( 32) 0 7 C 6 0.000022( 6) 2 -0.000151( 20) 1 0.000017( 33) 0 8 H 6 -0.000001( 7) 2 -0.000002( 21) 1 0.000010( 34) 0 9 H 6 -0.000001( 8) 2 0.000003( 22) 1 0.000000( 35) 0 10 H 7 -0.000005( 9) 6 -0.000001( 23) 2 0.000011( 36) 0 11 H 7 0.000002( 10) 6 -0.000013( 24) 2 0.000000( 37) 0 12 C 7 -0.000003( 11) 6 0.000083( 25) 2 0.000035( 38) 0 13 C 12 0.000000( 12) 7 -0.000015( 26) 6 -0.000012( 39) 0 14 H 12 0.000000( 13) 7 0.000003( 27) 6 0.000010( 40) 0 15 H 13 -0.000001( 14) 12 0.000000( 28) 7 0.000002( 41) 0 16 H 13 0.000002( 15) 12 -0.000001( 29) 7 0.000001( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000180012 RMS 0.000040436 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 --- 0.00367 0.00667 0.00800 0.02102 0.03117 Eigenvalues --- 0.07577 0.10010 0.11664 0.11774 0.12241 Eigenvalues --- 0.13029 0.13224 0.13992 0.14464 0.14958 Eigenvalues --- 0.15849 0.20784 0.21746 0.25583 0.27979 Eigenvalues --- 0.30976 0.31443 0.31652 0.31839 0.32519 Eigenvalues --- 0.33498 0.34413 0.34593 0.35187 0.35529 Eigenvalues --- 0.35711 0.35884 0.36425 0.37312 0.37314 Eigenvalues --- 0.39371 0.40962 0.41642 0.43624 0.45512 Eigenvalues --- 0.64970 0.65762 Angle between quadratic step and forces= 52.80 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.51996 0.00001 0.00000 0.00000 0.00000 2.51996 B2 2.05385 0.00000 0.00000 -0.00001 -0.00001 2.05384 B3 2.05700 0.00000 0.00000 0.00001 0.00001 2.05701 B4 2.06334 0.00000 0.00000 0.00001 0.00001 2.06335 B5 2.84262 -0.00001 0.00000 -0.00003 -0.00003 2.84259 B6 2.92543 0.00002 0.00000 0.00013 0.00013 2.92556 B7 2.07484 0.00000 0.00000 -0.00001 -0.00001 2.07484 B8 2.07814 0.00000 0.00000 -0.00003 -0.00003 2.07812 B9 2.07815 -0.00001 0.00000 -0.00001 -0.00001 2.07814 B10 2.07484 0.00000 0.00000 0.00001 0.00001 2.07484 B11 2.84260 0.00000 0.00000 -0.00003 -0.00003 2.84257 B12 2.51997 0.00000 0.00000 0.00000 0.00000 2.51997 B13 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 B14 2.05385 0.00000 0.00000 0.00000 0.00000 2.05385 B15 2.05700 0.00000 0.00000 0.00001 0.00001 2.05700 A1 2.12713 0.00000 0.00000 -0.00002 -0.00002 2.12711 A2 2.12317 0.00000 0.00000 0.00002 0.00002 2.12319 A3 2.07671 0.00001 0.00000 -0.00009 -0.00009 2.07662 A4 2.18663 0.00006 0.00000 0.00024 0.00024 2.18687 A5 1.96648 -0.00015 0.00000 -0.00099 -0.00099 1.96549 A6 1.91523 0.00000 0.00000 0.00009 0.00009 1.91532 A7 1.91614 0.00000 0.00000 0.00055 0.00055 1.91669 A8 1.88830 0.00000 0.00000 -0.00018 -0.00018 1.88813 A9 1.91307 -0.00001 0.00000 -0.00015 -0.00015 1.91292 A10 1.96645 0.00008 0.00000 0.00048 0.00048 1.96693 A11 2.18665 -0.00002 0.00000 -0.00008 -0.00008 2.18657 A12 2.01973 0.00000 0.00000 0.00005 0.00005 2.01978 A13 2.12713 0.00000 0.00000 0.00001 0.00001 2.12714 A14 2.12317 0.00000 0.00000 -0.00001 -0.00001 2.12316 D1 -3.13638 0.00000 0.00000 -0.00247 -0.00247 -3.13885 D2 -0.00673 0.00001 0.00000 0.00214 0.00214 -0.00460 D3 -3.13421 0.00018 0.00000 0.00362 0.00362 -3.13059 D4 2.06985 0.00002 0.00000 -0.00055 -0.00055 2.06931 D5 -0.06697 0.00001 0.00000 -0.00005 -0.00005 -0.06702 D6 -2.10757 0.00000 0.00000 -0.00061 -0.00061 -2.10819 D7 -1.02050 0.00001 0.00000 0.00209 0.00209 -1.01841 D8 1.00306 0.00000 0.00000 0.00184 0.00184 1.00490 D9 3.14099 0.00003 0.00000 0.00206 0.00206 3.14304 D10 -2.06978 -0.00001 0.00000 -0.00050 -0.00050 -2.07028 D11 1.05817 0.00001 0.00000 -0.00011 -0.00011 1.05806 D12 3.13433 0.00000 0.00000 0.00032 0.00032 3.13465 D13 -0.01252 0.00000 0.00000 0.00033 0.00033 -0.01219 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.003617 0.001800 NO RMS Displacement 0.000958 0.001200 YES Predicted change in Energy=-4.920285D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C6H10|PCUSER|16-Feb-2011|1||# freq b 3lyp/6-31g(d) geom=connectivity||jyx Anti2 freq analysis||0,1|C|C,1,B1 |H,1,B2,2,A1|H,1,B3,2,A2,3,D1,0|H,2,B4,1,A3,3,D2,0|C,2,B5,1,A4,3,D3,0| C,6,B6,2,A5,1,D4,0|H,6,B7,2,A6,1,D5,0|H,6,B8,2,A7,1,D6,0|H,7,B9,6,A8,2 ,D7,0|H,7,B10,6,A9,2,D8,0|C,7,B11,6,A10,2,D9,0|C,12,B12,7,A11,6,D10,0| H,12,B13,7,A12,6,D11,0|H,13,B14,12,A13,7,D12,0|H,13,B15,12,A14,7,D13,0 ||B1=1.3335062|B2=1.08684992|B3=1.08851571|B4=1.09187303|B5=1.50424823 |B6=1.54807308|B7=1.09796033|B8=1.09970578|B9=1.09970974|B10=1.0979570 3|B11=1.50424035|B12=1.33350906|B13=1.09186977|B14=1.08685082|B15=1.08 851593|A1=121.87548016|A2=121.6488244|A3=118.98690103|A4=125.28461392| A5=112.67123099|A6=109.73459878|A7=109.78673114|A8=108.19171808|A9=109 .61078502|A10=112.66953843|A11=125.28583892|A12=115.72196919|A13=121.8 7560283|A14=121.64891814|D1=-179.70133043|D2=-0.38574984|D3=-179.57698 166|D4=118.59394504|D5=-3.83714092|D6=-120.75505182|D7=-58.4700928|D8= 57.47094254|D9=179.965233|D10=-118.58968837|D11=60.62887404|D12=179.58 403139|D13=-0.7173115||Version=IA32W-G03RevE.01|State=1-A|HF=-234.6117 104|RMSD=2.466e-009|RMSF=4.797e-006|ZeroPoint=0.1425068|Thermal=0.1498 53|Dipole=-0.0000526,-0.0000356,-0.000021|DipoleDeriv=0.0845566,-0.029 5674,0.0935231,-0.0013907,-0.3008239,0.0041302,0.0596331,0.0123385,-0. 1042342,0.224204,0.0404995,-0.1653357,-0.0480316,-0.1891042,0.0768868, -0.0014793,0.0144612,0.1746098,-0.0743376,-0.0030773,0.0925919,0.00637 36,0.1453895,-0.0127005,0.0696181,0.0093711,-0.0295301,-0.0844169,0.00 34891,-0.0867266,-0.0010517,0.125945,0.0024379,-0.0381992,-0.0003682,0 .0122717,-0.1145533,-0.0050374,-0.0376825,0.0170644,0.1074043,-0.00870 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File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Wed Feb 16 04:13:17 2011.