Entering Link 1 = C:\G03W\l1.exe PID= 2128. 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 17-Dec-2010 ****************************************** %mem=250MB %chk=\\icfs16.cc.ic.ac.uk\clm08\Computational Labs\3rd Year\Module 3\Diels Alder \DA1OptTS1Freq.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; ------------- DA1OptTS1Freq ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.25521 -0.69846 -0.28669 C 0.38414 -1.41423 0.51219 C 0.38345 1.41437 0.51222 C 1.25488 0.69904 -0.28668 H 1.84339 -1.2223 -1.05721 H 1.84283 1.22318 -1.05716 H 0.27153 2.49824 0.36979 H 0.27274 -2.49815 0.36974 C -1.45617 0.6911 -0.25199 H -2.00069 1.24095 0.53012 H -1.3019 1.24112 -1.19161 C -1.45585 -0.69173 -0.25198 H -2.00009 -1.24182 0.53016 H -1.30132 -1.2417 -1.19158 H 0.08952 1.04767 1.50766 H 0.09004 -1.04769 1.50764 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 1.255212 -0.698462 -0.286691 2 6 0 0.384138 -1.414230 0.512194 3 6 0 0.383447 1.414370 0.512216 4 6 0 1.254879 0.699039 -0.286676 5 1 0 1.843390 -1.222304 -1.057211 6 1 0 1.842831 1.223185 -1.057161 7 1 0 0.271534 2.498238 0.369786 8 1 0 0.272739 -2.498145 0.369736 9 6 0 -1.456173 0.691097 -0.251991 10 1 0 -2.000694 1.240953 0.530119 11 1 0 -1.301900 1.241115 -1.191610 12 6 0 -1.455846 -0.691729 -0.251976 13 1 0 -2.000089 -1.241823 0.530158 14 1 0 -1.301315 -1.241701 -1.191579 15 1 0 0.089520 1.047671 1.507657 16 1 0 0.090041 -1.047694 1.507644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381778 0.000000 3 C 2.421216 2.828601 0.000000 4 C 1.397501 2.421216 1.381782 0.000000 5 H 1.101846 2.151577 3.398027 2.152122 0.000000 6 H 2.152126 3.398031 2.151580 1.101846 2.445489 7 H 3.408442 3.916678 1.098899 2.152911 4.283630 8 H 2.152907 1.098898 3.916674 3.408440 2.476064 9 C 3.046914 2.898815 2.119278 2.711286 3.898282 10 H 3.876782 3.568998 2.390507 3.399938 4.833657 11 H 3.334616 3.577224 2.402797 2.765840 3.997418 12 C 2.711289 2.119317 2.898731 3.046878 3.437277 13 H 3.399922 2.390520 3.568884 3.876723 4.158420 14 H 2.765820 2.402783 3.577158 3.334584 3.147634 15 H 2.761794 2.671835 1.100802 2.167773 3.848038 16 H 2.167769 1.100801 2.671839 2.761794 3.111784 6 7 8 9 10 6 H 0.000000 7 H 2.476067 0.000000 8 H 4.283634 4.996383 0.000000 9 C 3.437272 2.576303 3.680617 0.000000 10 H 4.158420 2.601825 4.378936 1.100246 0.000000 11 H 3.147655 2.548334 4.347339 1.099638 1.858134 12 C 3.898267 3.680532 2.576368 1.382825 2.154946 13 H 4.833620 4.378818 2.601889 2.154943 2.482776 14 H 3.997422 4.347281 2.548334 2.154649 3.101120 15 H 3.111784 1.852572 3.728438 2.369108 2.315585 16 H 3.848036 3.728444 1.852572 2.917274 3.250329 11 12 13 14 15 11 H 0.000000 12 C 2.154646 0.000000 13 H 3.101119 1.100245 0.000000 14 H 2.482816 1.099638 1.858135 0.000000 15 H 3.042945 2.917186 3.250193 3.802831 0.000000 16 H 3.802909 2.369122 2.315558 3.042913 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 1.255212 -0.698462 -0.286691 2 6 0 0.384138 -1.414230 0.512194 3 6 0 0.383447 1.414370 0.512216 4 6 0 1.254879 0.699039 -0.286676 5 1 0 1.843390 -1.222304 -1.057211 6 1 0 1.842831 1.223185 -1.057161 7 1 0 0.271534 2.498238 0.369786 8 1 0 0.272739 -2.498145 0.369736 9 6 0 -1.456173 0.691096 -0.251991 10 1 0 -2.000694 1.240953 0.530119 11 1 0 -1.301900 1.241115 -1.191610 12 6 0 -1.455846 -0.691729 -0.251976 13 1 0 -2.000089 -1.241823 0.530158 14 1 0 -1.301315 -1.241701 -1.191579 15 1 0 0.089520 1.047671 1.507657 16 1 0 0.090041 -1.047694 1.507644 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763337 3.8583424 2.4540804 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 125.0019471462 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= 3.041607 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= 0.500D-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= 3.037550 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= 0.575D-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= 0.139D-05 DiagD=F ESCF= 3.037522 Diff=-0.172D-05 RMSDP= 0.230D-05. It= 23 PL= 0.935D-06 DiagD=F ESCF= 3.037522 Diff=-0.158D-07 RMSDP= 0.174D-05. 3-point extrapolation. It= 24 PL= 0.642D-06 DiagD=F ESCF= 3.037521 Diff=-0.149D-07 RMSDP= 0.443D-05. It= 25 PL= 0.253D-05 DiagD=F ESCF= 3.037521 Diff=-0.685D-08 RMSDP= 0.201D-05. It= 26 PL= 0.758D-06 DiagD=F ESCF= 3.037521 Diff= 0.137D-07 RMSDP= 0.152D-05. It= 27 PL= 0.517D-06 DiagD=F ESCF= 3.037521 Diff=-0.114D-07 RMSDP= 0.402D-05. It= 28 PL= 0.125D-06 DiagD=F ESCF= 3.037521 Diff=-0.473D-07 RMSDP= 0.178D-06. 4-point extrapolation. It= 29 PL= 0.600D-07 DiagD=F ESCF= 3.037521 Diff= 0.322D-07 RMSDP= 0.131D-06. It= 30 PL= 0.355D-07 DiagD=F ESCF= 3.037521 Diff= 0.109D-08 RMSDP= 0.215D-06. It= 31 PL= 0.262D-07 DiagD=F ESCF= 3.037521 Diff=-0.132D-08 RMSDP= 0.504D-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= 1.0029465590D-04 Max difference between analytic and numerical forces: I= 26 Difference= 9.2013295907D-05 Energy= 0.111629044358 NIter= 32. Dipole moment= -0.214538 -0.000045 0.049936 ********************************************************************** 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 4.165089 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169102 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169095 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165097 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 4.212148 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.895400 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892016 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212152 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 0.895401 0.000000 0.000000 0.000000 14 H 0.000000 0.892016 0.000000 0.000000 15 H 0.000000 0.000000 0.890064 0.000000 16 H 0.000000 0.000000 0.000000 0.890063 Mulliken atomic charges: 1 1 C -0.165089 2 C -0.169102 3 C -0.169095 4 C -0.165097 5 H 0.121452 6 H 0.121453 7 H 0.102369 8 H 0.102370 9 C -0.212148 10 H 0.104600 11 H 0.107984 12 C -0.212152 13 H 0.104599 14 H 0.107984 15 H 0.109936 16 H 0.109937 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.043637 2 C 0.043205 3 C 0.043210 4 C -0.043644 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000435 10 H 0.000000 11 H 0.000000 12 C 0.000431 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 -0.168922 2 C -0.032784 3 C -0.032750 4 C -0.168962 5 H 0.101536 6 H 0.101527 7 H 0.067291 8 H 0.067298 9 C -0.129070 10 H 0.064587 11 H 0.052445 12 C -0.129067 13 H 0.064588 14 H 0.052446 15 H 0.044937 16 H 0.044940 Sum of APT charges= 0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067386 2 C 0.079454 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 -0.012039 10 H 0.000000 11 H 0.000000 12 C -0.012033 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 --- -955.3655 -7.8855 -6.8640 -2.9805 0.0498 0.1477 Low frequencies --- 0.5448 146.7767 246.8399 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3302606 1.4134702 1.2381969 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 -- -955.3654 146.7764 246.8399 Red. masses -- 6.2282 1.9523 4.8578 Frc consts -- 3.3493 0.0248 0.1744 IR Inten -- 5.6226 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 -- 272.1161 389.4149 421.9166 Red. masses -- 2.8219 2.8257 2.0635 Frc consts -- 0.1231 0.2525 0.2164 IR Inten -- 0.4645 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 -- 505.8515 629.6425 685.2691 Red. masses -- 3.5579 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 -- 729.3399 816.8553 876.0780 Red. masses -- 1.1441 1.2529 1.0229 Frc consts -- 0.3586 0.4925 0.4626 IR Inten -- 20.3208 0.3710 0.3620 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 -0.02 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 0.04 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 -- 916.1765 923.0792 938.3578 Red. masses -- 1.2159 1.1511 1.0718 Frc consts -- 0.6013 0.5779 0.5560 IR Inten -- 2.3935 29.0944 0.9535 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 992.6156 1046.4416 Red. masses -- 1.4583 1.2840 1.0833 Frc consts -- 0.8321 0.7454 0.6989 IR Inten -- 4.6524 2.4610 1.3698 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 0.06 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 1100.6167 1101.1161 Red. masses -- 1.5744 1.2070 1.3598 Frc consts -- 1.0992 0.8614 0.9714 IR Inten -- 0.1025 35.2375 0.0498 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 -0.05 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 -0.31 -0.09 -0.15 -0.28 -0.10 -0.13 11 1 -0.19 -0.01 -0.04 -0.35 -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 -0.31 0.09 -0.15 0.27 -0.10 0.13 14 1 0.20 -0.01 0.04 -0.35 0.11 -0.11 0.30 -0.04 0.07 15 1 -0.37 0.22 0.02 -0.33 -0.05 -0.10 -0.25 -0.19 -0.15 16 1 0.37 0.22 -0.02 -0.34 0.05 -0.11 0.24 -0.18 0.14 22 23 24 A A A Frequencies -- 1170.4595 1208.2150 1267.9346 Red. masses -- 1.4782 1.1965 1.1692 Frc consts -- 1.1931 1.0291 1.1075 IR Inten -- 0.0807 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 -- 1353.6991 1370.7995 1393.1127 Red. masses -- 1.1951 1.2493 1.1027 Frc consts -- 1.2903 1.3832 1.2609 IR Inten -- 0.0222 0.4068 0.7568 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 -- 1395.5129 1484.2085 1540.8752 Red. masses -- 1.1155 1.8399 3.8036 Frc consts -- 1.2800 2.3879 5.3208 IR Inten -- 0.2683 0.9782 3.6653 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 -- 1689.9605 1720.7527 3144.2195 Red. masses -- 6.6567 8.8712 1.0978 Frc consts -- 11.2011 15.4763 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 -0.01 0.05 0.06 -0.16 16 1 0.06 -0.21 -0.09 -0.12 0.18 0.00 -0.05 0.06 0.16 34 35 36 A A A Frequencies -- 3148.8876 3150.3320 3173.7471 Red. masses -- 1.0937 1.0912 1.1083 Frc consts -- 6.3892 6.3810 6.5775 IR Inten -- 3.0528 0.8321 7.7255 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 0.04 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 -0.02 16 1 0.16 -0.18 -0.52 -0.14 0.16 0.46 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 3174.2669 3183.0879 3186.9754 Red. masses -- 1.0851 1.0858 1.0509 Frc consts -- 6.4418 6.4818 6.2890 IR Inten -- 12.2141 42.1631 18.2954 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 -- 3195.7586 3197.8083 3198.3672 Red. masses -- 1.0516 1.0551 1.0507 Frc consts -- 6.3279 6.3567 6.3326 IR Inten -- 1.5256 4.3523 41.4464 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 0.06 -0.18 -0.17 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 0.06 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 -- 412.38656 467.75041 735.40426 X 0.99964 -0.00010 -0.02691 Y 0.00010 1.00000 -0.00001 Z 0.02691 0.00000 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 371800.1 (Joules/Mol) 88.86236 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.18 355.15 391.51 560.28 607.04 (Kelvin) 727.81 905.91 985.95 1049.36 1175.27 1260.48 1318.17 1328.10 1350.09 1415.85 1428.15 1505.59 1566.21 1583.54 1584.26 1684.03 1738.35 1824.27 1947.67 1972.27 2004.38 2007.83 2135.44 2216.97 2431.47 2475.78 4523.83 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 0.210586D-51 -51.676571 -118.989702 Total V=0 0.288346D+14 13.459913 30.992596 Vib (Bot) 0.534396D-64 -64.272137 -147.992065 Vib (Bot) 1 0.138275D+01 0.140745 0.324078 Vib (Bot) 2 0.791859D+00 -0.101352 -0.233372 Vib (Bot) 3 0.709449D+00 -0.149079 -0.343267 Vib (Bot) 4 0.461221D+00 -0.336091 -0.773878 Vib (Bot) 5 0.415560D+00 -0.381366 -0.878127 Vib (Bot) 6 0.323213D+00 -0.490512 -1.129445 Vib (V=0) 0.731724D+01 0.864347 1.990233 Vib (V=0) 1 0.197038D+01 0.294549 0.678225 Vib (V=0) 2 0.143650D+01 0.157307 0.362213 Vib (V=0) 3 0.136794D+01 0.136067 0.313305 Vib (V=0) 4 0.118024D+01 0.071970 0.165717 Vib (V=0) 5 0.115015D+01 0.060753 0.139889 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 5.129769 11.811729 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000076828 0.000055035 -0.000036440 2 6 -0.000040393 -0.000055836 0.000052769 3 6 -0.000040036 0.000057300 0.000051911 4 6 0.000076640 -0.000053496 -0.000033918 5 1 -0.000010876 0.000015752 -0.000009779 6 1 -0.000011748 -0.000016054 -0.000010490 7 1 0.000002610 -0.000008311 0.000016424 8 1 0.000001299 0.000008266 0.000016016 9 6 -0.000056255 0.000102817 0.000015398 10 1 0.000006769 -0.000011013 -0.000011908 11 1 0.000032301 -0.000001992 0.000016944 12 6 -0.000059073 -0.000105517 0.000014633 13 1 0.000006301 0.000010565 -0.000011830 14 1 0.000031799 0.000002420 0.000016783 15 1 -0.000007901 0.000000145 -0.000043577 16 1 -0.000008263 -0.000000080 -0.000042936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105517 RMS 0.000038949 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000077( 1) 0.000055( 17) -0.000036( 33) 2 C -0.000040( 2) -0.000056( 18) 0.000053( 34) 3 C -0.000040( 3) 0.000057( 19) 0.000052( 35) 4 C 0.000077( 4) -0.000053( 20) -0.000034( 36) 5 H -0.000011( 5) 0.000016( 21) -0.000010( 37) 6 H -0.000012( 6) -0.000016( 22) -0.000010( 38) 7 H 0.000003( 7) -0.000008( 23) 0.000016( 39) 8 H 0.000001( 8) 0.000008( 24) 0.000016( 40) 9 C -0.000056( 9) 0.000103( 25) 0.000015( 41) 10 H 0.000007( 10) -0.000011( 26) -0.000012( 42) 11 H 0.000032( 11) -0.000002( 27) 0.000017( 43) 12 C -0.000059( 12) -0.000106( 28) 0.000015( 44) 13 H 0.000006( 13) 0.000011( 29) -0.000012( 45) 14 H 0.000032( 14) 0.000002( 30) 0.000017( 46) 15 H -0.000008( 15) 0.000000( 31) -0.000044( 47) 16 H -0.000008( 16) 0.000000( 32) -0.000043( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000105517 RMS 0.000038949 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 1.11450 1.18738 Eigenvalues --- 1.39622 1.41881 Eigenvalue 1 out of range, new value = 0.354460 Eigenvector: 1 X1 -0.02645 Y1 -0.12189 Z1 0.05886 X2 0.43574 Y2 -0.11419 Z2 0.12860 X3 0.43581 Y3 0.11441 Z3 0.12865 X4 -0.02662 Y4 0.12185 Z4 0.05884 X5 -0.02284 Y5 0.01379 Z5 -0.03409 X6 -0.02301 Y6 -0.01387 Z6 -0.03406 X7 0.01541 Y7 0.02629 Z7 0.00424 X8 0.01549 Y8 -0.02626 Z8 0.00425 X9 -0.43221 Y9 -0.17201 Z9 -0.16955 X10 0.05510 Y10 0.01840 Z10 0.02384 X11 0.05232 Y11 0.01610 Z11 0.02378 X12 -0.43226 Y12 0.17190 Z12 -0.16950 X13 0.05514 Y13 -0.01847 Z13 0.02392 X14 0.05233 Y14 -0.01603 Z14 0.02382 X15 -0.05397 Y15 -0.01397 Z15 -0.05377 X16 -0.05400 Y16 0.01389 Z16 -0.05376 Angle between quadratic step and forces= 70.39 degrees. Linear search not attempted -- first point. TrRot= -0.000005 0.000000 -0.000001 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 -1.31990 0.00006 0.00000 0.00006 0.00006 -1.31984 Z1 -0.54177 -0.00004 0.00000 -0.00017 -0.00020 -0.54197 X2 0.72592 -0.00004 0.00000 -0.00013 -0.00012 0.72579 Y2 -2.67251 -0.00006 0.00000 0.00014 0.00014 -2.67237 Z2 0.96791 0.00005 0.00000 -0.00006 -0.00007 0.96784 X3 0.72461 -0.00004 0.00000 -0.00007 -0.00006 0.72455 Y3 2.67277 0.00006 0.00000 -0.00008 -0.00008 2.67269 Z3 0.96795 0.00005 0.00000 -0.00006 -0.00007 0.96788 X4 2.37138 0.00008 0.00000 0.00017 0.00015 2.37153 Y4 1.32099 -0.00005 0.00000 -0.00004 -0.00004 1.32096 Z4 -0.54174 -0.00003 0.00000 -0.00017 -0.00021 -0.54195 X5 3.48350 -0.00001 0.00000 -0.00015 -0.00018 3.48332 Y5 -2.30982 0.00002 0.00000 0.00013 0.00013 -2.30969 Z5 -1.99784 -0.00001 0.00000 -0.00040 -0.00045 -1.99829 X6 3.48245 -0.00001 0.00000 -0.00016 -0.00020 3.48225 Y6 2.31148 -0.00002 0.00000 -0.00014 -0.00014 2.31134 Z6 -1.99774 -0.00001 0.00000 -0.00046 -0.00051 -1.99825 X7 0.51313 0.00000 0.00000 0.00017 0.00017 0.51329 Y7 4.72098 -0.00001 0.00000 -0.00002 -0.00002 4.72097 Z7 0.69879 0.00002 0.00000 0.00056 0.00056 0.69935 X8 0.51540 0.00000 0.00000 0.00008 0.00009 0.51549 Y8 -4.72081 0.00001 0.00000 0.00008 0.00008 -4.72074 Z8 0.69870 0.00002 0.00000 0.00059 0.00058 0.69928 X9 -2.75177 -0.00006 0.00000 -0.00009 -0.00010 -2.75187 Y9 1.30598 0.00010 0.00000 0.00008 0.00008 1.30606 Z9 -0.47619 0.00002 0.00000 0.00027 0.00030 -0.47589 X10 -3.78076 0.00001 0.00000 -0.00064 -0.00063 -3.78140 Y10 2.34506 -0.00001 0.00000 -0.00003 -0.00003 2.34503 Z10 1.00178 -0.00001 0.00000 -0.00015 -0.00010 1.00168 X11 -2.46023 0.00003 0.00000 0.00105 0.00101 -2.45922 Y11 2.34537 0.00000 0.00000 0.00002 0.00001 2.34538 Z11 -2.25182 0.00002 0.00000 0.00045 0.00049 -2.25133 X12 -2.75115 -0.00006 0.00000 -0.00010 -0.00011 -2.75126 Y12 -1.30718 -0.00011 0.00000 -0.00015 -0.00015 -1.30733 Z12 -0.47617 0.00001 0.00000 0.00022 0.00026 -0.47591 X13 -3.77962 0.00001 0.00000 -0.00070 -0.00069 -3.78031 Y13 -2.34671 0.00001 0.00000 -0.00010 -0.00010 -2.34681 Z13 1.00185 -0.00001 0.00000 -0.00026 -0.00021 1.00164 X14 -2.45913 0.00003 0.00000 0.00104 0.00100 -2.45813 Y14 -2.34647 0.00000 0.00000 -0.00002 -0.00002 -2.34649 Z14 -2.25176 0.00002 0.00000 0.00036 0.00039 -2.25136 X15 0.16917 -0.00001 0.00000 -0.00024 -0.00020 0.16896 Y15 1.97981 0.00000 0.00000 -0.00051 -0.00051 1.97930 Z15 2.84906 -0.00004 0.00000 -0.00037 -0.00038 2.84868 X16 0.17015 -0.00001 0.00000 -0.00030 -0.00027 0.16989 Y16 -1.97985 0.00000 0.00000 0.00059 0.00059 -1.97926 Z16 2.84903 -0.00004 0.00000 -0.00038 -0.00038 2.84865 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.001013 0.001800 YES RMS Displacement 0.000354 0.001200 YES Predicted change in Energy=-1.116721D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RAM1|ZDO|C6H10|PCUSER|17-Dec-2010|0||# freq ram1 geo m=connectivity||DA1OptTS1Freq||0,1|C,1.25521219,-0.69846224,-0.2866909 5|C,0.38413815,-1.4142302,0.51219435|C,0.38344696,1.41437045,0.5122160 6|C,1.25487897,0.69903874,-0.28667553|H,1.84339028,-1.22230445,-1.0572 106|H,1.8428307,1.22318473,-1.05716062|H,0.27153423,2.49823763,0.36978 581|H,0.27273865,-2.49814548,0.36973584|C,-1.45617312,0.6910965,-0.251 99117|H,-2.00069431,1.24095308,0.53011874|H,-1.30189995,1.24111533,-1. 19160966|C,-1.45584587,-0.6917289,-0.25197609|H,-2.00008903,-1.2418232 9,0.53015844|H,-1.30131507,-1.24170071,-1.19157939|H,0.08951955,1.0476 7101,1.50765743|H,0.09004129,-1.04769394,1.50764402||Version=IA32W-G03 RevE.01|State=1-A|HF=0.111629|RMSD=0.000e+000|RMSF=3.895e-005|ZeroPoin t=0.1416112|Thermal=0.1477899|Dipole=-0.2145385,-0.0000454,0.0499356|D ipoleDeriv=-0.2163971,0.1233715,-0.102232,-0.0268887,-0.1389888,-0.056 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PHOTOLYSIS ANALYTIC METHOD Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 12:55:37 2010.