Entering Link 1 = C:\G03W\l1.exe PID= 4360. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 24-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\mc608\Chemistry\Year 3\Term 2\Labs\Computational\Modul e 3\Diels Alder\DA_TS_Freq.chk ----------------------------- # freq ram1 geom=connectivity ----------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/17=6,18=5,40=1/2; 3/5=2,11=1,12=1,16=1,25=1,30=1/1; 4/5=3,7=1,11=1,20=5,22=2,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7/8=1,25=1/16; 1/10=4,30=1/3; 99//99; --------------------- Transition State Freq --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.25521 -0.69844 -0.28673 C 0.38417 -1.41425 0.51215 C 0.38342 1.41435 0.51226 C 1.25488 0.69906 -0.28664 H 1.84337 -1.22224 -1.05729 H 1.84284 1.22325 -1.05709 H 0.2715 2.49822 0.36989 H 0.27276 -2.49816 0.36963 C -1.45614 0.6911 -0.25208 H -2.00066 1.24109 0.52993 H -1.30182 1.24098 -1.19178 C -1.45588 -0.69173 -0.25188 H -2.00011 -1.24169 0.53035 H -1.30141 -1.24183 -1.19142 H 0.09012 -1.04777 1.50763 H 0.08946 1.0476 1.50768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.255213 -0.698440 -0.286729 2 6 0 0.384170 -1.414250 0.512152 3 6 0 0.383416 1.414348 0.512261 4 6 0 1.254877 0.699062 -0.286641 5 1 0 1.843371 -1.222240 -1.057292 6 1 0 1.842837 1.223253 -1.057089 7 1 0 0.271498 2.498222 0.369885 8 1 0 0.272758 -2.498156 0.369629 9 6 0 -1.456141 0.691098 -0.252085 10 1 0 -2.000660 1.241087 0.529935 11 1 0 -1.301820 1.240980 -1.191776 12 6 0 -1.455877 -0.691726 -0.251881 13 1 0 -2.000114 -1.241691 0.530347 14 1 0 -1.301406 -1.241833 -1.191416 15 1 0 0.090118 -1.047768 1.507632 16 1 0 0.089459 1.047596 1.507677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381778 0.000000 3 C 2.421216 2.828599 0.000000 4 C 1.397502 2.421216 1.381783 0.000000 5 H 1.101846 2.151578 3.398023 2.152122 0.000000 6 H 2.152129 3.398036 2.151577 1.101845 2.445493 7 H 3.408443 3.916679 1.098899 2.152914 4.283627 8 H 2.152906 1.098898 3.916667 3.408438 2.476064 9 C 3.046876 2.898843 2.119265 2.711250 3.898204 10 H 3.876779 3.569110 2.390430 3.399869 4.833616 11 H 3.334498 3.577175 2.402878 2.765799 3.997220 12 C 2.711323 2.119331 2.898700 3.046915 3.437321 13 H 3.399983 2.390590 3.568765 3.876720 4.158528 14 H 2.765869 2.402714 3.577211 3.334707 3.147697 15 H 2.167766 1.100799 2.671854 2.761792 3.111780 16 H 2.761796 2.671819 1.100804 2.167775 3.848042 6 7 8 9 10 6 H 0.000000 7 H 2.476067 0.000000 8 H 4.283639 4.996378 0.000000 9 C 3.437219 2.576292 3.680619 0.000000 10 H 4.158297 2.601674 4.379048 1.100247 0.000000 11 H 3.147590 2.548484 4.347231 1.099638 1.858135 12 C 3.898335 3.680514 2.576363 1.382823 2.154945 13 H 4.833650 4.378689 2.602014 2.154943 2.482778 14 H 3.997618 4.347378 2.548176 2.154647 3.101111 15 H 3.848033 3.728460 1.852575 2.917391 3.250554 16 H 3.111786 1.852572 3.728419 2.369120 2.315603 11 12 13 14 15 11 H 0.000000 12 C 2.154643 0.000000 13 H 3.101125 1.100244 0.000000 14 H 2.482812 1.099638 1.858134 0.000000 15 H 3.802981 2.369125 2.315547 3.042837 0.000000 16 H 3.043041 2.917079 3.249973 3.802774 2.095365 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 1.255213 -0.698440 -0.286729 2 6 0 0.384170 -1.414250 0.512152 3 6 0 0.383416 1.414348 0.512261 4 6 0 1.254877 0.699062 -0.286641 5 1 0 1.843371 -1.222240 -1.057292 6 1 0 1.842837 1.223253 -1.057089 7 1 0 0.271498 2.498222 0.369885 8 1 0 0.272758 -2.498156 0.369629 9 6 0 -1.456141 0.691098 -0.252085 10 1 0 -2.000660 1.241087 0.529935 11 1 0 -1.301820 1.240980 -1.191776 12 6 0 -1.455877 -0.691726 -0.251881 13 1 0 -2.000114 -1.241691 0.530347 14 1 0 -1.301406 -1.241833 -1.191416 15 1 0 0.090118 -1.047768 1.507632 16 1 0 0.089459 1.047596 1.507677 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763347 3.8583430 2.4540832 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0019633618 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Simple Huckel Guess. Initial guess orbital symmetries: Occupied (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) The electronic state of the initial guess is 1-A. RHF-AM1 calculation of energy, first and second derivatives. MO and density RWFs will be updated without deorthogonalization. Numerical evaluation of force-constants. Step-Size= 0.018897 bohr. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.698D+00 DiagD=T ESCF= 9.175345 Diff= 0.484D+01 RMSDP= 0.243D+00. It= 2 PL= 0.536D-01 DiagD=T ESCF= 3.484678 Diff=-0.569D+01 RMSDP= 0.635D-02. It= 3 PL= 0.142D-01 DiagD=F ESCF= 3.087533 Diff=-0.397D+00 RMSDP= 0.294D-02. It= 4 PL= 0.985D-03 DiagD=F ESCF= 3.031137 Diff=-0.564D-01 RMSDP= 0.815D-03. It= 5 PL= 0.549D-03 DiagD=F ESCF= 3.041743 Diff= 0.106D-01 RMSDP= 0.605D-03. 3-point extrapolation. It= 6 PL= 0.333D-03 DiagD=F ESCF= 3.039925 Diff=-0.182D-02 RMSDP= 0.109D-02. It= 7 PL= 0.114D-02 DiagD=F ESCF= 3.037752 Diff=-0.217D-02 RMSDP= 0.787D-03. It= 8 PL= 0.453D-03 DiagD=F ESCF= 3.041608 Diff= 0.386D-02 RMSDP= 0.594D-03. It= 9 PL= 0.295D-03 DiagD=F ESCF= 3.039863 Diff=-0.174D-02 RMSDP= 0.122D-02. It= 10 PL= 0.686D-04 DiagD=F ESCF= 3.035128 Diff=-0.474D-02 RMSDP= 0.155D-03. 4-point extrapolation. It= 11 PL= 0.501D-04 DiagD=F ESCF= 3.037676 Diff= 0.255D-02 RMSDP= 0.116D-03. It= 12 PL= 0.571D-04 DiagD=F ESCF= 3.037748 Diff= 0.721D-04 RMSDP= 0.635D-03. It= 13 PL= 0.497D-04 DiagD=F ESCF= 3.036462 Diff=-0.129D-02 RMSDP= 0.867D-04. It= 14 PL= 0.266D-04 DiagD=F ESCF= 3.037572 Diff= 0.111D-02 RMSDP= 0.663D-04. 3-point extrapolation. It= 15 PL= 0.189D-04 DiagD=F ESCF= 3.037551 Diff=-0.217D-04 RMSDP= 0.153D-03. It= 16 PL= 0.692D-04 DiagD=F ESCF= 3.037538 Diff=-0.127D-04 RMSDP= 0.784D-04. It= 17 PL= 0.213D-04 DiagD=F ESCF= 3.037562 Diff= 0.247D-04 RMSDP= 0.596D-04. It= 18 PL= 0.156D-04 DiagD=F ESCF= 3.037545 Diff=-0.175D-04 RMSDP= 0.163D-03. It= 19 PL= 0.574D-05 DiagD=F ESCF= 3.037468 Diff=-0.771D-04 RMSDP= 0.556D-05. 4-point extrapolation. It= 20 PL= 0.378D-05 DiagD=F ESCF= 3.037522 Diff= 0.539D-04 RMSDP= 0.404D-05. It= 21 PL= 0.135D-05 DiagD=F ESCF= 3.037523 Diff= 0.158D-05 RMSDP= 0.463D-05. It= 22 PL= 0.140D-05 DiagD=F ESCF= 3.037522 Diff=-0.172D-05 RMSDP= 0.230D-05. It= 23 PL= 0.937D-06 DiagD=F ESCF= 3.037522 Diff=-0.158D-07 RMSDP= 0.174D-05. 3-point extrapolation. It= 24 PL= 0.640D-06 DiagD=F ESCF= 3.037522 Diff=-0.149D-07 RMSDP= 0.442D-05. It= 25 PL= 0.253D-05 DiagD=F ESCF= 3.037522 Diff=-0.687D-08 RMSDP= 0.201D-05. It= 26 PL= 0.760D-06 DiagD=F ESCF= 3.037522 Diff= 0.137D-07 RMSDP= 0.152D-05. It= 27 PL= 0.517D-06 DiagD=F ESCF= 3.037522 Diff=-0.114D-07 RMSDP= 0.402D-05. It= 28 PL= 0.126D-06 DiagD=F ESCF= 3.037522 Diff=-0.474D-07 RMSDP= 0.177D-06. 4-point extrapolation. It= 29 PL= 0.632D-07 DiagD=F ESCF= 3.037522 Diff= 0.323D-07 RMSDP= 0.130D-06. It= 30 PL= 0.374D-07 DiagD=F ESCF= 3.037522 Diff= 0.109D-08 RMSDP= 0.214D-06. It= 31 PL= 0.291D-07 DiagD=F ESCF= 3.037522 Diff=-0.132D-08 RMSDP= 0.495D-07. SE2nd ... symmetry will be used. SE2nd: IAtom= 1 IXYZ=1 IS=1. SE2nd: IAtom= 1 IXYZ=1 IS=2. SE2nd: IAtom= 1 IXYZ=2 IS=1. SE2nd: IAtom= 1 IXYZ=2 IS=2. SE2nd: IAtom= 1 IXYZ=3 IS=1. SE2nd: IAtom= 1 IXYZ=3 IS=2. SE2nd: IAtom= 2 IXYZ=1 IS=1. SE2nd: IAtom= 2 IXYZ=1 IS=2. SE2nd: IAtom= 2 IXYZ=2 IS=1. SE2nd: IAtom= 2 IXYZ=2 IS=2. SE2nd: IAtom= 2 IXYZ=3 IS=1. SE2nd: IAtom= 2 IXYZ=3 IS=2. SE2nd: IAtom= 3 IXYZ=1 IS=1. SE2nd: IAtom= 3 IXYZ=1 IS=2. SE2nd: IAtom= 3 IXYZ=2 IS=1. SE2nd: IAtom= 3 IXYZ=2 IS=2. SE2nd: IAtom= 3 IXYZ=3 IS=1. SE2nd: IAtom= 3 IXYZ=3 IS=2. SE2nd: IAtom= 4 IXYZ=1 IS=1. SE2nd: IAtom= 4 IXYZ=1 IS=2. SE2nd: IAtom= 4 IXYZ=2 IS=1. SE2nd: IAtom= 4 IXYZ=2 IS=2. SE2nd: IAtom= 4 IXYZ=3 IS=1. SE2nd: IAtom= 4 IXYZ=3 IS=2. SE2nd: IAtom= 5 IXYZ=1 IS=1. SE2nd: IAtom= 5 IXYZ=1 IS=2. SE2nd: IAtom= 5 IXYZ=2 IS=1. SE2nd: IAtom= 5 IXYZ=2 IS=2. SE2nd: IAtom= 5 IXYZ=3 IS=1. SE2nd: IAtom= 5 IXYZ=3 IS=2. SE2nd: IAtom= 6 IXYZ=1 IS=1. SE2nd: IAtom= 6 IXYZ=1 IS=2. SE2nd: IAtom= 6 IXYZ=2 IS=1. SE2nd: IAtom= 6 IXYZ=2 IS=2. SE2nd: IAtom= 6 IXYZ=3 IS=1. SE2nd: IAtom= 6 IXYZ=3 IS=2. SE2nd: IAtom= 7 IXYZ=1 IS=1. SE2nd: IAtom= 7 IXYZ=1 IS=2. SE2nd: IAtom= 7 IXYZ=2 IS=1. SE2nd: IAtom= 7 IXYZ=2 IS=2. SE2nd: IAtom= 7 IXYZ=3 IS=1. SE2nd: IAtom= 7 IXYZ=3 IS=2. SE2nd: IAtom= 8 IXYZ=1 IS=1. SE2nd: IAtom= 8 IXYZ=1 IS=2. SE2nd: IAtom= 8 IXYZ=2 IS=1. SE2nd: IAtom= 8 IXYZ=2 IS=2. SE2nd: IAtom= 8 IXYZ=3 IS=1. SE2nd: IAtom= 8 IXYZ=3 IS=2. SE2nd: IAtom= 9 IXYZ=1 IS=1. SE2nd: IAtom= 9 IXYZ=1 IS=2. SE2nd: IAtom= 9 IXYZ=2 IS=1. SE2nd: IAtom= 9 IXYZ=2 IS=2. SE2nd: IAtom= 9 IXYZ=3 IS=1. SE2nd: IAtom= 9 IXYZ=3 IS=2. SE2nd: IAtom= 10 IXYZ=1 IS=1. SE2nd: IAtom= 10 IXYZ=1 IS=2. SE2nd: IAtom= 10 IXYZ=2 IS=1. SE2nd: IAtom= 10 IXYZ=2 IS=2. SE2nd: IAtom= 10 IXYZ=3 IS=1. SE2nd: IAtom= 10 IXYZ=3 IS=2. SE2nd: IAtom= 11 IXYZ=1 IS=1. SE2nd: IAtom= 11 IXYZ=1 IS=2. SE2nd: IAtom= 11 IXYZ=2 IS=1. SE2nd: IAtom= 11 IXYZ=2 IS=2. SE2nd: IAtom= 11 IXYZ=3 IS=1. SE2nd: IAtom= 11 IXYZ=3 IS=2. SE2nd: IAtom= 12 IXYZ=1 IS=1. SE2nd: IAtom= 12 IXYZ=1 IS=2. SE2nd: IAtom= 12 IXYZ=2 IS=1. SE2nd: IAtom= 12 IXYZ=2 IS=2. SE2nd: IAtom= 12 IXYZ=3 IS=1. SE2nd: IAtom= 12 IXYZ=3 IS=2. SE2nd: IAtom= 13 IXYZ=1 IS=1. SE2nd: IAtom= 13 IXYZ=1 IS=2. SE2nd: IAtom= 13 IXYZ=2 IS=1. SE2nd: IAtom= 13 IXYZ=2 IS=2. SE2nd: IAtom= 13 IXYZ=3 IS=1. SE2nd: IAtom= 13 IXYZ=3 IS=2. SE2nd: IAtom= 14 IXYZ=1 IS=1. SE2nd: IAtom= 14 IXYZ=1 IS=2. SE2nd: IAtom= 14 IXYZ=2 IS=1. SE2nd: IAtom= 14 IXYZ=2 IS=2. SE2nd: IAtom= 14 IXYZ=3 IS=1. SE2nd: IAtom= 14 IXYZ=3 IS=2. SE2nd: IAtom= 15 IXYZ=1 IS=1. SE2nd: IAtom= 15 IXYZ=1 IS=2. SE2nd: IAtom= 15 IXYZ=2 IS=1. SE2nd: IAtom= 15 IXYZ=2 IS=2. SE2nd: IAtom= 15 IXYZ=3 IS=1. SE2nd: IAtom= 15 IXYZ=3 IS=2. SE2nd: IAtom= 16 IXYZ=1 IS=1. SE2nd: IAtom= 16 IXYZ=1 IS=2. SE2nd: IAtom= 16 IXYZ=2 IS=1. SE2nd: IAtom= 16 IXYZ=2 IS=2. SE2nd: IAtom= 16 IXYZ=3 IS=1. SE2nd: IAtom= 16 IXYZ=3 IS=2. Maximum difference in off-diagonal FC elements: I= 4 J= 2 Difference= 9.9885353385D-05 Max difference between analytic and numerical forces: I= 26 Difference= 9.2000571509D-05 Energy= 0.111629047859 NIter= 32. Dipole moment= -0.214541 -0.000022 0.049935 ********************************************************************** 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) Virtual (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 -- -1.36485 -1.17078 -1.10551 -0.89139 -0.80927 Alpha occ. eigenvalues -- -0.68409 -0.61839 -0.58398 -0.53127 -0.51040 Alpha occ. eigenvalues -- -0.49733 -0.46893 -0.45568 -0.43855 -0.42472 Alpha occ. eigenvalues -- -0.32501 -0.32396 Alpha virt. eigenvalues -- 0.02316 0.03379 0.10687 0.15321 0.15510 Alpha virt. eigenvalues -- 0.16103 0.16358 0.16856 0.16977 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20523 0.20546 0.20738 Alpha virt. eigenvalues -- 0.21907 0.22256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165091 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169103 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169094 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165095 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878548 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878547 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.897631 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897630 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.212141 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.895399 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892017 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212160 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.895403 0.000000 0.000000 0.000000 14 H 0.000000 0.892015 0.000000 0.000000 15 H 0.000000 0.000000 0.890062 0.000000 16 H 0.000000 0.000000 0.000000 0.890065 Mulliken atomic charges: 1 1 C -0.165091 2 C -0.169103 3 C -0.169094 4 C -0.165095 5 H 0.121452 6 H 0.121453 7 H 0.102369 8 H 0.102370 9 C -0.212141 10 H 0.104601 11 H 0.107983 12 C -0.212160 13 H 0.104597 14 H 0.107985 15 H 0.109938 16 H 0.109935 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.043639 2 C 0.043205 3 C 0.043211 4 C -0.043642 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000443 10 H 0.000000 11 H 0.000000 12 C 0.000422 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 -0.168921 2 C -0.032787 3 C -0.032749 4 C -0.168962 5 H 0.101534 6 H 0.101526 7 H 0.067292 8 H 0.067298 9 C -0.129054 10 H 0.064590 11 H 0.052441 12 C -0.129082 13 H 0.064584 14 H 0.052450 15 H 0.044942 16 H 0.044934 Sum of APT charges= 0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067387 2 C 0.079453 3 C 0.079477 4 C -0.067435 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.012023 10 H 0.000000 11 H 0.000000 12 C -0.012048 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00004 Full mass-weighted force constant matrix: Low frequencies --- -955.3461 -7.8434 -6.8617 -2.9871 0.0306 0.1482 Low frequencies --- 0.5472 146.7702 246.8424 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3302172 1.4134765 1.2382210 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 -- -955.3461 146.7699 246.8424 Red. masses -- 6.2290 1.9523 4.8578 Frc consts -- 3.3496 0.0248 0.1744 IR Inten -- 5.6229 0.2711 0.3411 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 0.04 0.00 0.02 -0.05 0.12 -0.08 0.05 2 6 0.31 -0.09 0.08 0.05 -0.04 -0.06 0.25 -0.16 0.09 3 6 0.31 0.09 0.08 -0.05 -0.04 0.06 -0.25 -0.16 -0.09 4 6 -0.03 0.09 0.04 0.00 0.02 0.05 -0.12 -0.08 -0.05 5 1 -0.12 0.05 -0.13 -0.02 0.08 -0.11 0.22 -0.03 0.09 6 1 -0.12 -0.05 -0.13 0.02 0.08 0.11 -0.22 -0.03 -0.09 7 1 0.08 0.05 0.05 -0.04 -0.03 0.14 -0.25 -0.15 -0.06 8 1 0.08 -0.05 0.05 0.04 -0.03 -0.14 0.25 -0.15 0.06 9 6 -0.29 -0.13 -0.12 0.06 0.02 -0.17 -0.03 0.23 0.03 10 1 0.21 0.06 0.09 0.02 0.26 -0.37 -0.14 0.15 0.03 11 1 0.22 0.06 0.09 0.21 -0.23 -0.29 -0.19 0.27 0.02 12 6 -0.29 0.13 -0.12 -0.06 0.02 0.17 0.03 0.23 -0.03 13 1 0.21 -0.06 0.09 -0.02 0.26 0.37 0.14 0.15 -0.03 14 1 0.22 -0.06 0.09 -0.21 -0.23 0.29 0.19 0.27 -0.02 15 1 -0.27 0.08 -0.16 0.11 -0.12 -0.02 0.07 -0.14 0.02 16 1 -0.27 -0.08 -0.16 -0.11 -0.12 0.02 -0.07 -0.14 -0.02 4 5 6 A A A Frequencies -- 272.1155 389.4161 421.9153 Red. masses -- 2.8219 2.8257 2.0635 Frc consts -- 0.1231 0.2525 0.2164 IR Inten -- 0.4646 0.0429 2.5071 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.08 0.10 0.00 -0.06 0.11 0.03 0.12 2 6 -0.03 -0.03 -0.16 -0.01 0.24 0.05 -0.04 0.00 -0.05 3 6 -0.03 0.03 -0.16 -0.01 -0.24 0.05 0.04 0.00 0.05 4 6 0.17 0.00 0.08 0.10 0.00 -0.06 -0.11 0.03 -0.12 5 1 0.38 0.02 0.23 0.11 -0.12 0.04 0.39 0.00 0.35 6 1 0.38 -0.02 0.23 0.11 0.12 0.04 -0.39 -0.01 -0.35 7 1 -0.05 0.01 -0.29 -0.08 -0.21 0.33 -0.09 -0.01 0.07 8 1 -0.05 -0.01 -0.29 -0.08 0.21 0.33 0.09 -0.01 -0.07 9 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 0.12 -0.02 0.02 10 1 -0.03 -0.01 0.14 -0.07 0.01 -0.01 0.17 0.04 0.02 11 1 -0.25 0.00 0.06 -0.05 0.01 0.00 0.20 -0.05 0.02 12 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 -0.12 -0.02 -0.02 13 1 -0.03 0.01 0.14 -0.07 -0.01 -0.01 -0.17 0.04 -0.02 14 1 -0.25 0.00 0.06 -0.05 -0.01 0.00 -0.20 -0.05 -0.02 15 1 -0.12 -0.12 -0.14 0.01 0.47 -0.02 -0.28 -0.02 -0.12 16 1 -0.12 0.12 -0.14 0.01 -0.47 -0.02 0.28 -0.02 0.12 7 8 9 A A A Frequencies -- 505.8510 629.6429 685.2692 Red. masses -- 3.5580 2.0828 1.0991 Frc consts -- 0.5364 0.4865 0.3041 IR Inten -- 0.8563 0.5533 1.2953 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 -0.09 -0.11 0.11 0.12 -0.01 0.00 0.02 2 6 0.13 0.00 0.08 -0.02 -0.07 0.07 0.00 0.00 0.01 3 6 -0.13 0.00 -0.08 0.02 -0.07 -0.07 0.00 0.00 0.01 4 6 0.07 0.02 0.09 0.11 0.11 -0.12 -0.01 0.00 0.02 5 1 -0.25 0.07 -0.25 -0.24 0.03 0.06 -0.03 0.00 0.00 6 1 0.25 0.07 0.25 0.24 0.03 -0.06 -0.03 0.00 0.00 7 1 -0.15 -0.01 -0.24 -0.13 -0.05 0.31 0.00 0.00 0.05 8 1 0.15 -0.01 0.24 0.13 -0.05 -0.31 0.00 0.00 0.05 9 6 0.26 -0.04 0.11 0.01 0.00 0.01 0.02 0.00 -0.05 10 1 0.24 -0.03 0.11 0.03 -0.01 0.03 0.38 -0.11 0.29 11 1 0.24 -0.02 0.10 -0.03 0.01 0.00 -0.48 0.11 -0.06 12 6 -0.26 -0.04 -0.11 -0.01 0.00 -0.01 0.02 0.00 -0.05 13 1 -0.24 -0.03 -0.11 -0.03 -0.01 -0.03 0.38 0.11 0.29 14 1 -0.24 -0.02 -0.10 0.03 0.01 0.00 -0.48 -0.11 -0.06 15 1 0.02 0.18 -0.02 -0.08 -0.48 0.19 0.01 0.03 0.01 16 1 -0.02 0.18 0.02 0.08 -0.48 -0.19 0.01 -0.03 0.01 10 11 12 A A A Frequencies -- 729.3419 816.8560 876.0783 Red. masses -- 1.1441 1.2529 1.0229 Frc consts -- 0.3586 0.4925 0.4626 IR Inten -- 20.3212 0.3711 0.3618 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.04 0.07 -0.02 0.02 0.01 0.00 0.00 2 6 0.00 0.03 0.02 0.02 0.04 0.03 0.00 0.00 0.00 3 6 0.00 -0.03 0.02 -0.02 0.04 -0.03 0.00 0.00 0.00 4 6 0.05 0.00 0.04 -0.07 -0.02 -0.03 0.01 0.00 0.00 5 1 -0.31 0.03 -0.26 -0.04 -0.01 -0.07 -0.03 0.00 -0.03 6 1 -0.31 -0.03 -0.26 0.04 -0.01 0.07 -0.03 0.00 -0.03 7 1 -0.35 -0.11 -0.30 0.44 0.13 0.30 -0.01 0.00 -0.02 8 1 -0.35 0.11 -0.30 -0.44 0.13 -0.30 -0.01 0.00 -0.02 9 6 -0.02 0.00 -0.02 0.04 -0.01 0.02 0.01 0.00 -0.02 10 1 0.00 0.02 -0.02 0.04 -0.03 0.04 -0.23 -0.42 0.13 11 1 0.01 -0.01 -0.02 0.04 0.02 0.03 0.09 0.42 0.26 12 6 -0.02 0.00 -0.02 -0.04 -0.01 -0.02 0.01 0.00 -0.02 13 1 0.00 -0.02 -0.02 -0.04 -0.03 -0.04 -0.23 0.42 0.13 14 1 0.01 0.01 -0.02 -0.04 0.02 -0.04 0.09 -0.42 0.26 15 1 0.25 -0.14 0.15 0.36 -0.12 0.18 -0.04 -0.01 -0.01 16 1 0.25 0.14 0.15 -0.36 -0.12 -0.18 -0.04 0.01 -0.01 13 14 15 A A A Frequencies -- 916.1951 923.0777 938.3573 Red. masses -- 1.2157 1.1511 1.0718 Frc consts -- 0.6013 0.5779 0.5560 IR Inten -- 2.3789 29.1079 0.9536 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.02 0.05 0.01 0.05 -0.01 0.00 0.01 2 6 -0.03 0.01 -0.04 -0.02 0.01 -0.03 0.00 0.00 0.01 3 6 -0.03 -0.01 -0.04 -0.02 -0.01 -0.03 0.00 0.00 -0.01 4 6 -0.01 0.03 0.02 0.05 -0.01 0.05 0.01 0.00 -0.01 5 1 -0.08 0.02 -0.07 -0.38 0.05 -0.32 -0.01 -0.02 0.03 6 1 -0.08 -0.02 -0.07 -0.38 -0.05 -0.32 0.01 -0.02 -0.03 7 1 -0.32 -0.05 -0.02 0.37 0.05 0.13 -0.01 -0.01 -0.03 8 1 -0.32 0.05 -0.02 0.37 -0.05 0.13 0.01 -0.01 0.03 9 6 0.05 -0.04 0.03 0.00 0.01 0.01 -0.02 0.00 0.05 10 1 0.29 0.05 0.13 -0.08 0.01 -0.05 -0.42 -0.03 -0.22 11 1 0.27 0.00 0.09 -0.09 -0.04 -0.03 0.49 0.04 0.14 12 6 0.05 0.04 0.03 0.00 -0.01 0.01 0.02 0.00 -0.05 13 1 0.29 -0.05 0.13 -0.08 -0.01 -0.05 0.42 -0.03 0.22 14 1 0.27 0.00 0.09 -0.09 0.04 -0.03 -0.49 0.04 -0.14 15 1 -0.34 0.20 -0.20 -0.25 0.01 -0.09 0.06 0.00 0.02 16 1 -0.34 -0.20 -0.20 -0.25 -0.01 -0.09 -0.06 0.00 -0.02 16 17 18 A A A Frequencies -- 984.0634 992.6179 1046.4434 Red. masses -- 1.4583 1.2840 1.0833 Frc consts -- 0.8321 0.7454 0.6989 IR Inten -- 4.6525 2.4608 1.3696 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.02 -0.08 0.03 -0.03 0.02 0.01 0.00 0.00 2 6 0.02 -0.01 0.02 -0.01 -0.09 -0.04 -0.03 0.00 -0.01 3 6 -0.02 -0.01 -0.02 -0.01 0.09 -0.04 0.03 0.00 0.01 4 6 0.11 0.02 0.08 0.03 0.03 0.02 -0.01 0.00 0.00 5 1 0.49 -0.05 0.42 -0.02 0.13 -0.12 0.04 0.02 0.01 6 1 -0.49 -0.05 -0.42 -0.02 -0.13 -0.12 -0.04 0.02 -0.01 7 1 0.15 0.02 0.06 -0.27 0.11 0.42 -0.27 -0.06 -0.16 8 1 -0.15 0.02 -0.06 -0.27 -0.11 0.42 0.27 -0.06 0.16 9 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 -0.03 10 1 -0.01 -0.02 0.00 -0.12 -0.03 -0.05 0.32 0.07 0.17 11 1 -0.04 0.00 0.00 -0.07 -0.01 -0.03 0.26 0.12 0.11 12 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.03 13 1 0.01 -0.02 0.00 -0.12 0.03 -0.05 -0.32 0.06 -0.17 14 1 0.04 0.00 0.00 -0.07 0.01 -0.03 -0.26 0.12 -0.11 15 1 0.17 -0.02 0.07 0.29 0.29 -0.06 0.36 -0.10 0.15 16 1 -0.17 -0.02 -0.07 0.29 -0.29 -0.06 -0.36 -0.10 -0.15 19 20 21 A A A Frequencies -- 1088.5749 1100.6168 1101.1169 Red. masses -- 1.5744 1.2070 1.3597 Frc consts -- 1.0992 0.8615 0.9713 IR Inten -- 0.1025 35.2256 0.0610 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.08 0.00 -0.01 -0.02 0.02 -0.04 -0.02 2 6 -0.04 -0.09 -0.05 0.06 -0.02 0.04 -0.05 0.06 -0.02 3 6 0.04 -0.09 0.05 0.06 0.02 0.04 0.05 0.06 0.02 4 6 0.01 0.06 -0.08 0.00 0.01 -0.02 -0.02 -0.04 0.02 5 1 -0.01 0.21 -0.02 0.01 -0.04 0.01 0.00 -0.14 0.04 6 1 0.01 0.21 0.02 0.01 0.05 0.01 0.00 -0.14 -0.04 7 1 0.21 -0.11 -0.36 -0.26 -0.04 -0.12 -0.39 0.00 0.01 8 1 -0.21 -0.11 0.36 -0.27 0.04 -0.12 0.38 0.00 -0.02 9 6 0.04 0.01 0.01 0.04 0.00 0.02 0.08 0.01 0.02 10 1 -0.12 -0.04 -0.06 -0.30 -0.09 -0.15 -0.28 -0.10 -0.14 11 1 -0.19 -0.01 -0.04 -0.34 -0.11 -0.11 -0.31 -0.04 -0.08 12 6 -0.04 0.01 -0.01 0.04 0.00 0.02 -0.08 0.01 -0.02 13 1 0.12 -0.04 0.06 -0.32 0.09 -0.16 0.27 -0.10 0.13 14 1 0.20 -0.01 0.04 -0.36 0.11 -0.11 0.30 -0.04 0.07 15 1 0.37 0.22 -0.02 -0.34 0.05 -0.11 0.23 -0.18 0.14 16 1 -0.37 0.22 0.02 -0.33 -0.05 -0.10 -0.25 -0.19 -0.15 22 23 24 A A A Frequencies -- 1170.4590 1208.2141 1267.9342 Red. masses -- 1.4782 1.1965 1.1692 Frc consts -- 1.1931 1.0290 1.1075 IR Inten -- 0.0806 0.2398 0.4080 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.05 0.03 0.01 -0.04 -0.02 2 6 -0.01 0.00 0.00 0.02 0.05 -0.01 -0.05 0.00 0.06 3 6 0.01 0.00 0.00 0.02 -0.05 -0.01 0.05 0.00 -0.06 4 6 0.00 0.00 0.00 -0.05 -0.05 0.03 -0.01 -0.04 0.02 5 1 0.01 0.00 0.00 0.22 0.62 -0.16 0.26 0.56 -0.22 6 1 -0.01 0.00 0.00 0.22 -0.62 -0.16 -0.26 0.56 0.22 7 1 -0.01 0.00 -0.02 0.04 -0.06 -0.11 0.00 -0.01 -0.05 8 1 0.01 0.00 0.02 0.04 0.06 -0.11 0.00 -0.01 0.05 9 6 -0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 10 1 0.13 0.47 -0.10 -0.04 -0.01 -0.02 -0.05 -0.02 -0.02 11 1 -0.03 -0.45 -0.15 -0.03 -0.01 -0.01 -0.01 0.00 0.00 12 6 0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 13 1 -0.13 0.47 0.10 -0.04 0.01 -0.02 0.05 -0.02 0.02 14 1 0.03 -0.45 0.15 -0.03 0.01 -0.01 0.01 0.00 0.00 15 1 0.07 -0.03 0.03 0.01 0.10 -0.03 -0.12 -0.18 0.10 16 1 -0.07 -0.03 -0.03 0.01 -0.10 -0.03 0.12 -0.18 -0.10 25 26 27 A A A Frequencies -- 1353.6972 1370.8004 1393.1127 Red. masses -- 1.1951 1.2493 1.1027 Frc consts -- 1.2903 1.3832 1.2609 IR Inten -- 0.0223 0.4068 0.7567 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.04 -0.05 0.05 0.05 0.03 0.03 -0.03 2 6 -0.02 -0.02 0.04 0.04 0.00 -0.04 0.02 0.02 -0.03 3 6 -0.02 0.02 0.04 0.04 0.00 -0.04 -0.02 0.02 0.03 4 6 0.04 0.02 -0.04 -0.05 -0.05 0.05 -0.03 0.03 0.03 5 1 0.09 0.13 -0.10 -0.14 -0.18 0.13 -0.03 -0.12 0.03 6 1 0.09 -0.13 -0.10 -0.14 0.18 0.13 0.03 -0.12 -0.03 7 1 -0.10 0.03 0.11 0.08 -0.04 -0.22 0.21 -0.03 -0.40 8 1 -0.10 -0.03 0.11 0.08 0.04 -0.22 -0.21 -0.03 0.40 9 6 -0.01 0.06 0.00 0.01 0.02 0.01 0.00 0.03 0.00 10 1 0.08 0.39 -0.16 -0.02 0.25 -0.17 -0.02 -0.18 0.12 11 1 -0.07 0.39 0.17 -0.11 0.26 0.12 0.07 -0.17 -0.10 12 6 -0.01 -0.06 0.00 0.01 -0.02 0.01 0.00 0.03 0.00 13 1 0.08 -0.39 -0.16 -0.02 -0.25 -0.17 0.02 -0.18 -0.12 14 1 -0.07 -0.39 0.17 -0.11 -0.26 0.12 -0.07 -0.17 0.10 15 1 -0.16 -0.19 0.06 0.15 0.36 -0.14 -0.13 -0.40 0.10 16 1 -0.16 0.19 0.06 0.15 -0.36 -0.14 0.13 -0.40 -0.10 28 29 30 A A A Frequencies -- 1395.5139 1484.2088 1540.8793 Red. masses -- 1.1155 1.8399 3.8036 Frc consts -- 1.2800 2.3879 5.3209 IR Inten -- 0.2685 0.9783 3.6648 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.02 0.06 -0.07 -0.05 0.01 0.20 -0.01 2 6 -0.01 -0.01 0.01 -0.08 -0.08 0.11 0.06 -0.04 0.01 3 6 0.01 -0.01 -0.01 -0.08 0.08 0.11 0.06 0.04 0.01 4 6 0.01 -0.02 -0.02 0.06 0.07 -0.05 0.01 -0.20 -0.01 5 1 0.02 0.07 -0.02 0.09 0.07 -0.12 -0.11 -0.05 0.05 6 1 -0.02 0.07 0.02 0.09 -0.07 -0.12 -0.12 0.05 0.05 7 1 -0.11 0.01 0.18 0.20 0.03 -0.43 -0.21 0.00 0.09 8 1 0.11 0.01 -0.18 0.20 -0.03 -0.43 -0.21 0.00 0.09 9 6 -0.01 0.06 0.00 -0.02 0.05 -0.01 -0.06 0.28 -0.02 10 1 -0.03 -0.35 0.26 0.05 -0.04 0.10 0.08 -0.11 0.33 11 1 0.16 -0.37 -0.21 0.08 -0.04 -0.04 0.28 -0.12 -0.18 12 6 0.01 0.06 0.00 -0.02 -0.05 -0.01 -0.06 -0.28 -0.02 13 1 0.03 -0.35 -0.26 0.05 0.04 0.10 0.08 0.11 0.33 14 1 -0.16 -0.37 0.21 0.08 0.04 -0.04 0.28 0.12 -0.18 15 1 0.08 0.19 -0.04 0.03 0.42 -0.07 -0.19 0.03 -0.08 16 1 -0.08 0.19 0.04 0.03 -0.42 -0.07 -0.19 -0.03 -0.08 31 32 33 A A A Frequencies -- 1689.9602 1720.7507 3144.2181 Red. masses -- 6.6567 8.8713 1.0978 Frc consts -- 11.2011 15.4765 6.3945 IR Inten -- 3.8812 0.0627 0.0021 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 -0.21 0.22 0.13 0.43 -0.12 0.00 0.00 0.00 2 6 0.20 0.19 -0.20 -0.09 -0.15 0.12 0.00 -0.01 -0.01 3 6 -0.20 0.19 0.20 -0.09 0.15 0.12 0.00 -0.01 0.01 4 6 0.23 -0.21 -0.22 0.13 -0.43 -0.12 0.00 0.00 0.00 5 1 0.05 0.36 0.01 -0.07 0.00 -0.01 0.05 -0.04 -0.06 6 1 -0.05 0.36 -0.01 -0.07 0.00 -0.01 -0.05 -0.04 0.06 7 1 0.04 0.16 -0.16 -0.08 0.10 0.03 -0.01 0.08 -0.01 8 1 -0.04 0.16 0.16 -0.08 -0.10 0.03 0.01 0.08 0.01 9 6 -0.01 -0.01 -0.01 -0.02 -0.31 -0.01 0.02 0.00 -0.06 10 1 0.05 0.02 0.02 0.13 0.03 -0.14 -0.25 0.26 0.35 11 1 0.01 0.01 0.01 -0.03 0.03 0.18 -0.06 -0.24 0.38 12 6 0.01 -0.01 0.01 -0.02 0.31 -0.01 -0.02 0.00 0.06 13 1 -0.05 0.02 -0.02 0.13 -0.03 -0.14 0.25 0.26 -0.35 14 1 -0.01 0.01 -0.01 -0.03 -0.03 0.18 0.06 -0.24 -0.38 15 1 0.06 -0.21 -0.09 -0.12 0.18 0.00 -0.05 0.06 0.16 16 1 -0.06 -0.21 0.09 -0.12 -0.18 -0.01 0.05 0.06 -0.16 34 35 36 A A A Frequencies -- 3148.8874 3150.3316 3173.7460 Red. masses -- 1.0937 1.0912 1.1083 Frc consts -- 6.3892 6.3810 6.5776 IR Inten -- 3.0527 0.8321 7.7249 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.01 0.01 0.02 0.00 0.00 0.00 2 6 -0.01 0.04 0.04 0.01 -0.03 -0.04 0.00 0.00 0.00 3 6 -0.01 -0.04 0.04 -0.01 -0.03 0.04 0.00 0.00 0.00 4 6 0.01 0.01 -0.01 0.01 0.01 -0.02 0.00 0.00 0.00 5 1 -0.14 0.13 0.18 0.19 -0.17 -0.24 -0.04 0.03 0.05 6 1 -0.14 -0.13 0.18 -0.19 -0.17 0.24 -0.03 -0.03 0.04 7 1 -0.04 0.30 -0.02 -0.04 0.27 -0.02 -0.01 0.05 -0.01 8 1 -0.04 -0.30 -0.02 0.04 0.28 0.02 -0.01 -0.05 -0.01 9 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.03 0.01 0.06 10 1 -0.02 0.03 0.03 0.08 -0.08 -0.11 0.28 -0.30 -0.40 11 1 0.00 -0.02 0.02 0.02 0.07 -0.12 0.05 0.21 -0.32 12 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.03 -0.01 0.06 13 1 -0.02 -0.03 0.04 -0.08 -0.08 0.11 0.28 0.30 -0.40 14 1 0.00 0.02 0.02 -0.02 0.07 0.12 0.05 -0.21 -0.32 15 1 0.16 -0.18 -0.52 -0.14 0.16 0.46 0.00 0.00 -0.01 16 1 0.16 0.18 -0.53 0.14 0.15 -0.45 0.00 0.00 -0.02 37 38 39 A A A Frequencies -- 3174.2677 3183.0885 3186.9734 Red. masses -- 1.0851 1.0858 1.0509 Frc consts -- 6.4418 6.4818 6.2890 IR Inten -- 12.2153 42.1621 18.2957 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.03 -0.03 0.02 0.04 0.00 0.00 0.00 2 6 0.01 -0.02 -0.02 0.00 0.02 0.02 0.00 0.00 0.00 3 6 -0.01 -0.02 0.02 0.00 -0.02 0.02 0.00 0.00 0.00 4 6 -0.03 -0.02 0.03 -0.03 -0.02 0.04 0.00 0.00 0.00 5 1 -0.33 0.29 0.42 0.35 -0.31 -0.45 0.04 -0.04 -0.06 6 1 0.33 0.29 -0.42 0.35 0.31 -0.45 0.04 0.04 -0.06 7 1 -0.03 0.21 -0.02 -0.01 0.09 0.00 0.01 -0.07 0.01 8 1 0.03 0.21 0.02 -0.01 -0.09 0.00 0.01 0.07 0.01 9 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.02 10 1 0.00 0.00 0.00 0.05 -0.04 -0.07 -0.19 0.18 0.28 11 1 0.00 0.01 -0.02 -0.01 -0.02 0.04 0.09 0.28 -0.50 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 0.02 13 1 0.00 0.00 0.00 0.05 0.04 -0.07 -0.19 -0.18 0.28 14 1 0.00 0.01 0.03 -0.01 0.02 0.04 0.09 -0.28 -0.50 15 1 -0.08 0.08 0.26 0.07 -0.07 -0.22 0.02 -0.02 -0.06 16 1 0.08 0.08 -0.26 0.07 0.07 -0.22 0.02 0.02 -0.06 40 41 42 A A A Frequencies -- 3195.7575 3197.8070 3198.3659 Red. masses -- 1.0516 1.0551 1.0507 Frc consts -- 6.3279 6.3566 6.3326 IR Inten -- 1.5254 4.3537 41.4446 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 -0.01 -0.03 0.02 0.01 0.04 -0.02 0.01 0.02 -0.01 3 6 0.01 -0.03 -0.02 0.01 -0.04 -0.02 -0.01 0.02 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 -0.01 -0.02 0.02 -0.02 -0.03 -0.02 0.02 0.03 6 1 -0.01 -0.01 0.02 0.02 0.02 -0.03 0.02 0.02 -0.03 7 1 -0.05 0.45 -0.06 -0.07 0.61 -0.09 0.04 -0.38 0.06 8 1 0.05 0.44 0.06 -0.06 -0.61 -0.09 -0.04 -0.39 -0.06 9 6 -0.01 0.03 -0.01 0.00 -0.01 0.00 -0.01 0.03 0.00 10 1 0.15 -0.15 -0.22 -0.04 0.04 0.06 0.18 -0.17 -0.26 11 1 -0.05 -0.17 0.30 0.01 0.03 -0.05 -0.06 -0.19 0.33 12 6 0.01 0.03 0.01 0.00 0.01 0.00 0.01 0.03 0.00 13 1 -0.15 -0.15 0.22 -0.04 -0.04 0.05 -0.18 -0.18 0.26 14 1 0.05 -0.17 -0.30 0.01 -0.03 -0.05 0.06 -0.19 -0.33 15 1 0.07 -0.10 -0.24 -0.08 0.12 0.29 -0.07 0.09 0.22 16 1 -0.07 -0.10 0.24 -0.08 -0.12 0.29 0.06 0.09 -0.22 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 -- 412.38647 467.75033 735.40344 X 0.99964 -0.00010 -0.02691 Y 0.00010 1.00000 -0.00001 Z 0.02691 0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21003 0.18517 0.11778 Rotational constants (GHZ): 4.37633 3.85834 2.45408 1 imaginary frequencies ignored. Zero-point vibrational energy 371800.2 (Joules/Mol) 88.86237 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.17 355.15 391.51 560.28 607.04 (Kelvin) 727.81 905.91 985.95 1049.36 1175.27 1260.48 1318.20 1328.10 1350.09 1415.85 1428.15 1505.60 1566.21 1583.54 1584.26 1684.03 1738.35 1824.27 1947.67 1972.27 2004.38 2007.83 2135.44 2216.98 2431.47 2475.77 4523.82 4530.54 4532.62 4566.31 4567.06 4579.75 4585.34 4597.98 4600.93 4601.73 Zero-point correction= 0.141611 (Hartree/Particle) Thermal correction to Energy= 0.147790 Thermal correction to Enthalpy= 0.148734 Thermal correction to Gibbs Free Energy= 0.112348 Sum of electronic and zero-point Energies= 0.253240 Sum of electronic and thermal Energies= 0.259419 Sum of electronic and thermal Enthalpies= 0.260363 Sum of electronic and thermal Free Energies= 0.223977 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.740 23.889 76.580 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.962 17.927 10.998 Vibration 1 0.617 1.906 2.714 Vibration 2 0.661 1.768 1.753 Vibration 3 0.675 1.725 1.583 Vibration 4 0.757 1.493 1.002 Vibration 5 0.784 1.423 0.885 Vibration 6 0.861 1.237 0.644 Q Log10(Q) Ln(Q) Total Bot 0.210584D-51 -51.676574 -118.989709 Total V=0 0.288353D+14 13.459924 30.992620 Vib (Bot) 0.534392D-64 -64.272140 -147.992071 Vib (Bot) 1 0.138282D+01 0.140765 0.324124 Vib (Bot) 2 0.791850D+00 -0.101357 -0.233383 Vib (Bot) 3 0.709451D+00 -0.149078 -0.343264 Vib (Bot) 4 0.461219D+00 -0.336093 -0.773882 Vib (Bot) 5 0.415562D+00 -0.381364 -0.878123 Vib (Bot) 6 0.323213D+00 -0.490511 -1.129443 Vib (V=0) 0.731742D+01 0.864358 1.990258 Vib (V=0) 1 0.197044D+01 0.294563 0.678256 Vib (V=0) 2 0.143650D+01 0.157305 0.362207 Vib (V=0) 3 0.136794D+01 0.136067 0.313306 Vib (V=0) 4 0.118024D+01 0.071969 0.165716 Vib (V=0) 5 0.115015D+01 0.060754 0.139890 Vib (V=0) 6 0.109537D+01 0.039561 0.091093 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134824D+06 5.129768 11.811728 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077615 0.000055887 -0.000035274 2 6 -0.000040974 -0.000056384 0.000052339 3 6 -0.000039583 0.000057106 0.000051665 4 6 0.000075448 -0.000053719 -0.000035066 5 1 -0.000010768 0.000015687 -0.000009625 6 1 -0.000011545 -0.000016446 -0.000010732 7 1 0.000003150 -0.000008347 0.000016105 8 1 0.000001598 0.000008303 0.000016837 9 6 -0.000058065 0.000104815 0.000019672 10 1 0.000005050 -0.000011102 -0.000012581 11 1 0.000034226 -0.000001741 0.000018310 12 6 -0.000057707 -0.000107682 0.000010219 13 1 0.000007810 0.000010479 -0.000010984 14 1 0.000030386 0.000002645 0.000016072 15 1 -0.000008947 0.000000098 -0.000042188 16 1 -0.000007694 0.000000399 -0.000044768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107682 RMS 0.000039253 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000078( 1) 0.000056( 17) -0.000035( 33) 2 C -0.000041( 2) -0.000056( 18) 0.000052( 34) 3 C -0.000040( 3) 0.000057( 19) 0.000052( 35) 4 C 0.000075( 4) -0.000054( 20) -0.000035( 36) 5 H -0.000011( 5) 0.000016( 21) -0.000010( 37) 6 H -0.000012( 6) -0.000016( 22) -0.000011( 38) 7 H 0.000003( 7) -0.000008( 23) 0.000016( 39) 8 H 0.000002( 8) 0.000008( 24) 0.000017( 40) 9 C -0.000058( 9) 0.000105( 25) 0.000020( 41) 10 H 0.000005( 10) -0.000011( 26) -0.000013( 42) 11 H 0.000034( 11) -0.000002( 27) 0.000018( 43) 12 C -0.000058( 12) -0.000108( 28) 0.000010( 44) 13 H 0.000008( 13) 0.000010( 29) -0.000011( 45) 14 H 0.000030( 14) 0.000003( 30) 0.000016( 46) 15 H -0.000009( 15) 0.000000( 31) -0.000042( 47) 16 H -0.000008( 16) 0.000000( 32) -0.000045( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000107682 RMS 0.000039253 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 --- -0.35446 0.00160 0.00703 0.00979 0.01279 Eigenvalues --- 0.01391 0.02327 0.02439 0.02672 0.03143 Eigenvalues --- 0.03316 0.03541 0.03706 0.04009 0.05433 Eigenvalues --- 0.06451 0.06512 0.07122 0.08943 0.10270 Eigenvalues --- 0.11182 0.12470 0.13678 0.15352 0.15537 Eigenvalues --- 0.16688 0.19386 0.25927 0.29738 0.34686 Eigenvalues --- 0.44189 0.57239 0.59237 0.72301 0.76292 Eigenvalues --- 0.84041 0.85885 0.88494 1.11451 1.18738 Eigenvalues --- 1.39622 1.41881 Eigenvalue 1 out of range, new value = 0.354459 Eigenvector: 1 X1 -0.02645 Y1 -0.12189 Z1 0.05886 X2 0.43574 Y2 -0.11419 Z2 0.12857 X3 0.43582 Y3 0.11441 Z3 0.12869 X4 -0.02662 Y4 0.12185 Z4 0.05886 X5 -0.02285 Y5 0.01380 Z5 -0.03409 X6 -0.02300 Y6 -0.01387 Z6 -0.03405 X7 0.01540 Y7 0.02628 Z7 0.00424 X8 0.01549 Y8 -0.02626 Z8 0.00425 X9 -0.43222 Y9 -0.17201 Z9 -0.16957 X10 0.05512 Y10 0.01840 Z10 0.02384 X11 0.05230 Y11 0.01610 Z11 0.02375 X12 -0.43226 Y12 0.17189 Z12 -0.16948 X13 0.05511 Y13 -0.01846 Z13 0.02392 X14 0.05234 Y14 -0.01604 Z14 0.02384 X15 -0.05399 Y15 0.01389 Z15 -0.05376 X16 -0.05395 Y16 -0.01396 Z16 -0.05376 Angle between quadratic step and forces= 72.09 degrees. Linear search not attempted -- first point. TrRot= -0.000006 -0.000001 -0.000002 0.000000 0.000015 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.37201 0.00008 0.00000 0.00015 0.00014 2.37215 Y1 -1.31986 0.00006 0.00000 0.00002 0.00002 -1.31984 Z1 -0.54184 -0.00004 0.00000 -0.00010 -0.00013 -0.54197 X2 0.72598 -0.00004 0.00000 -0.00019 -0.00018 0.72580 Y2 -2.67255 -0.00006 0.00000 0.00018 0.00018 -2.67237 Z2 0.96783 0.00005 0.00000 0.00003 0.00001 0.96784 X3 0.72455 -0.00004 0.00000 -0.00002 -0.00001 0.72455 Y3 2.67273 0.00006 0.00000 -0.00004 -0.00004 2.67269 Z3 0.96803 0.00005 0.00000 -0.00015 -0.00016 0.96787 X4 2.37137 0.00008 0.00000 0.00017 0.00015 2.37153 Y4 1.32104 -0.00005 0.00000 -0.00008 -0.00008 1.32095 Z4 -0.54167 -0.00004 0.00000 -0.00025 -0.00029 -0.54196 X5 3.48347 -0.00001 0.00000 -0.00011 -0.00015 3.48332 Y5 -2.30970 0.00002 0.00000 0.00001 0.00001 -2.30969 Z5 -1.99799 -0.00001 0.00000 -0.00025 -0.00030 -1.99829 X6 3.48246 -0.00001 0.00000 -0.00018 -0.00022 3.48224 Y6 2.31161 -0.00002 0.00000 -0.00027 -0.00027 2.31134 Z6 -1.99761 -0.00001 0.00000 -0.00060 -0.00066 -1.99827 X7 0.51306 0.00000 0.00000 0.00022 0.00023 0.51329 Y7 4.72096 -0.00001 0.00000 0.00001 0.00001 4.72096 Z7 0.69898 0.00002 0.00000 0.00037 0.00036 0.69934 X8 0.51544 0.00000 0.00000 0.00006 0.00006 0.51550 Y8 -4.72083 0.00001 0.00000 0.00010 0.00009 -4.72074 Z8 0.69850 0.00002 0.00000 0.00079 0.00079 0.69928 X9 -2.75171 -0.00006 0.00000 -0.00015 -0.00017 -2.75187 Y9 1.30599 0.00010 0.00000 0.00007 0.00007 1.30605 Z9 -0.47637 0.00002 0.00000 0.00045 0.00049 -0.47588 X10 -3.78070 0.00001 0.00000 -0.00071 -0.00070 -3.78140 Y10 2.34531 -0.00001 0.00000 -0.00029 -0.00029 2.34502 Z10 1.00143 -0.00001 0.00000 0.00020 0.00025 1.00169 X11 -2.46008 0.00003 0.00000 0.00089 0.00085 -2.45923 Y11 2.34511 0.00000 0.00000 0.00026 0.00026 2.34537 Z11 -2.25213 0.00002 0.00000 0.00077 0.00080 -2.25133 X12 -2.75121 -0.00006 0.00000 -0.00004 -0.00005 -2.75126 Y12 -1.30717 -0.00011 0.00000 -0.00017 -0.00017 -1.30734 Z12 -0.47599 0.00001 0.00000 0.00004 0.00008 -0.47590 X13 -3.77967 0.00001 0.00000 -0.00064 -0.00064 -3.78030 Y13 -2.34646 0.00001 0.00000 -0.00036 -0.00036 -2.34682 Z13 1.00221 -0.00001 0.00000 -0.00062 -0.00056 1.00165 X14 -2.45930 0.00003 0.00000 0.00121 0.00117 -2.45813 Y14 -2.34672 0.00000 0.00000 0.00022 0.00022 -2.34650 Z14 -2.25145 0.00002 0.00000 0.00005 0.00009 -2.25136 X15 0.17030 -0.00001 0.00000 -0.00044 -0.00040 0.16989 Y15 -1.97999 0.00000 0.00000 0.00074 0.00074 -1.97926 Z15 2.84901 -0.00004 0.00000 -0.00035 -0.00036 2.84866 X16 0.16905 -0.00001 0.00000 -0.00012 -0.00009 0.16897 Y16 1.97967 0.00000 0.00000 -0.00037 -0.00037 1.97930 Z16 2.84910 -0.00004 0.00000 -0.00041 -0.00042 2.84868 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.001169 0.001800 YES RMS Displacement 0.000396 0.001200 YES Predicted change in Energy=-1.152632D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RAM1|ZDO|C6H10|PCUSER|24-Mar-2011|0||# freq ram1 geo m=connectivity||Transition State Freq||0,1|C,1.25521318,-0.69843993,-0 .28672867|C,0.38417048,-1.41425039,0.51215161|C,0.38341644,1.41434812, 0.51226127|C,1.25487735,0.69906179,-0.28664063|H,1.84337133,-1.2222398 9,-1.05729212|H,1.84283686,1.22325309,-1.05708873|H,0.27149793,2.49822 195,0.36988537|H,0.2727577,-2.49815617,0.36962944|C,-1.45614052,0.6910 9772,-0.25208472|H,-2.00066029,1.24108657,0.52993459|H,-1.30181997,1.2 4097986,-1.19177587|C,-1.45587716,-0.69172566,-0.25188106|H,-2.0001136 5,-1.24169101,0.53034732|H,-1.3014056,-1.24183251,-1.19141577|H,0.0901 1763,-1.04776815,1.50763217|H,0.08945937,1.04759635,1.50767679||Versio n=IA32W-G03RevE.01|State=1-A|HF=0.111629|RMSD=0.000e+000|RMSF=3.925e-0 05|ZeroPoint=0.1416112|Thermal=0.1477899|Dipole=-0.2145413,-0.0000218, 0.0499345|DipoleDeriv=-0.2164015,0.1233592,-0.1022375,-0.0268883,-0.13 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SHAKESPEARE Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 24 17:42:58 2011.