Entering Link 1 = C:\G03W\l1.exe PID= 3684. 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 15-Feb-2011 ****************************************** %chk=C:\g03w\Scratch\Finding_TS_of_cycloaddition_attempt_1.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ---------------------------- # freq am1 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=9,12=1,16=1,25=1,30=1/1; 4/5=3,11=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; ------------------------------------------------------------- Attempt 1 Cis Butadiene - Ethylene cycloaddition TS freq anal ------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 H 4 B4 1 A3 2 D2 0 H 4 B5 1 A4 2 D3 0 H 1 B6 4 A5 6 D4 0 C 1 B7 4 A6 6 D5 0 C 8 B8 1 A7 4 D6 0 H 9 B9 8 A8 1 D7 0 C 8 B10 1 A9 4 D8 0 H 11 B11 8 A10 1 D9 0 H 11 B12 8 A11 1 D10 0 C 9 B13 8 A12 1 D11 0 H 14 B14 9 A13 8 D12 0 H 14 B15 9 A14 8 D13 0 Variables: B1 1.09962 B2 1.1002 B3 1.38295 B4 1.10022 B5 1.09961 B6 3.43735 B7 2.71139 B8 1.39745 B9 1.10183 B10 1.38192 B11 1.10072 B12 1.09888 B13 1.38195 B14 1.10076 B15 1.09887 A1 115.2789 A2 120.00509 A3 119.97916 A4 120.01841 A5 98.88491 A6 90.14856 A7 89.84678 A8 118.39697 A9 50.46364 A10 121.2567 A11 119.9912 A12 121.1775 A13 121.23754 A14 120.00972 D1 -155.64061 D2 154.49042 D3 -0.01906 D4 66.88517 D5 79.8676 D6 0.00905 D7 -128.07683 D8 132.34321 D9 -94.41502 D10 109.31936 D11 41.77483 D12 34.62406 D13 -169.1029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0996 calculate D2E/DX2 analytically ! ! B2 1.1002 calculate D2E/DX2 analytically ! ! B3 1.3829 calculate D2E/DX2 analytically ! ! B4 1.1002 calculate D2E/DX2 analytically ! ! B5 1.0996 calculate D2E/DX2 analytically ! ! B6 3.4373 calculate D2E/DX2 analytically ! ! B7 2.7114 calculate D2E/DX2 analytically ! ! B8 1.3975 calculate D2E/DX2 analytically ! ! B9 1.1018 calculate D2E/DX2 analytically ! ! B10 1.3819 calculate D2E/DX2 analytically ! ! B11 1.1007 calculate D2E/DX2 analytically ! ! B12 1.0989 calculate D2E/DX2 analytically ! ! B13 1.3819 calculate D2E/DX2 analytically ! ! B14 1.1008 calculate D2E/DX2 analytically ! ! B15 1.0989 calculate D2E/DX2 analytically ! ! A1 115.2789 calculate D2E/DX2 analytically ! ! A2 120.0051 calculate D2E/DX2 analytically ! ! A3 119.9792 calculate D2E/DX2 analytically ! ! A4 120.0184 calculate D2E/DX2 analytically ! ! A5 98.8849 calculate D2E/DX2 analytically ! ! A6 90.1486 calculate D2E/DX2 analytically ! ! A7 89.8468 calculate D2E/DX2 analytically ! ! A8 118.397 calculate D2E/DX2 analytically ! ! A9 50.4636 calculate D2E/DX2 analytically ! ! A10 121.2567 calculate D2E/DX2 analytically ! ! A11 119.9912 calculate D2E/DX2 analytically ! ! A12 121.1775 calculate D2E/DX2 analytically ! ! A13 121.2375 calculate D2E/DX2 analytically ! ! A14 120.0097 calculate D2E/DX2 analytically ! ! D1 -155.6406 calculate D2E/DX2 analytically ! ! D2 154.4904 calculate D2E/DX2 analytically ! ! D3 -0.0191 calculate D2E/DX2 analytically ! ! D4 66.8852 calculate D2E/DX2 analytically ! ! D5 79.8676 calculate D2E/DX2 analytically ! ! D6 0.0091 calculate D2E/DX2 analytically ! ! D7 -128.0768 calculate D2E/DX2 analytically ! ! D8 132.3432 calculate D2E/DX2 analytically ! ! D9 -94.415 calculate D2E/DX2 analytically ! ! D10 109.3194 calculate D2E/DX2 analytically ! ! D11 41.7748 calculate D2E/DX2 analytically ! ! D12 34.6241 calculate D2E/DX2 analytically ! ! D13 -169.1029 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 1 0 0.000000 0.000000 1.099624 3 1 0 0.994847 0.000000 -0.469814 4 6 0 -1.090989 0.493963 -0.691579 5 1 0 -0.963576 0.886810 -1.711340 6 1 0 -1.958841 0.886549 -0.142163 7 1 0 -1.476551 -2.760653 1.419138 8 6 0 -1.312304 -2.335932 0.415815 9 6 0 -2.414600 -1.836770 -0.283224 10 1 0 -3.405518 -1.886990 0.195926 11 6 0 -0.023085 -2.118828 -0.031951 12 1 0 0.209789 -2.083896 -1.107186 13 1 0 0.831251 -2.359455 0.615933 14 6 0 -2.253976 -1.108397 -1.446602 15 1 0 -1.442271 -1.335266 -2.154659 16 1 0 -3.109490 -0.574773 -1.883480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099624 0.000000 3 H 1.100202 1.858186 0.000000 4 C 1.382946 2.154685 2.154969 0.000000 5 H 2.154900 3.101037 2.482587 1.100216 0.000000 6 H 2.154817 2.482955 3.101225 1.099613 1.858189 7 H 3.437348 3.146982 4.158984 3.898244 4.833944 8 C 2.711387 2.765197 3.400568 3.046901 3.877172 9 C 3.047004 3.334110 3.877224 2.711275 3.400422 10 H 3.898291 3.996868 4.833958 3.437098 4.158691 11 C 2.119194 2.402171 2.391096 2.898655 3.569135 12 H 2.369070 3.042474 2.316286 2.917209 3.250673 13 H 2.576312 2.547934 2.602429 3.680569 4.379022 14 C 2.898553 3.576621 3.568964 2.118998 2.390830 15 H 2.916443 3.801768 3.249798 2.368561 2.315881 16 H 3.680596 4.347206 4.378858 2.576270 2.602077 6 7 8 9 10 6 H 0.000000 7 H 3.996542 0.000000 8 C 3.333726 1.101826 0.000000 9 C 2.764792 2.152100 1.397453 0.000000 10 H 3.146378 2.445496 2.152080 1.101828 0.000000 11 C 3.576533 2.151781 1.381924 2.421165 3.398019 12 H 3.802337 3.111922 2.167908 2.761776 3.848028 13 H 4.346938 2.476297 2.153005 3.408406 4.283672 14 C 2.401764 3.398059 2.421195 1.381946 2.151779 15 H 3.041947 3.847717 2.761442 2.167763 3.111910 16 H 2.547869 4.283905 3.408565 2.153212 2.476584 11 12 13 14 15 11 C 0.000000 12 H 1.100719 0.000000 13 H 1.098883 1.852374 0.000000 14 C 2.828265 2.671505 3.916353 0.000000 15 H 2.670945 2.094505 3.727472 1.100763 0.000000 16 H 3.916397 3.727962 4.996158 1.098873 1.852433 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 -1.455805 -0.691864 -0.252064 2 1 0 -1.300473 -1.241811 -1.191535 3 1 0 -2.000732 -1.241787 0.529655 4 6 0 -1.456085 0.691082 -0.252184 5 1 0 -2.001335 1.240800 0.529472 6 1 0 -1.300685 1.241144 -1.191562 7 1 0 1.843579 -1.222165 -1.057178 8 6 0 1.255354 -0.698349 -0.286705 9 6 0 1.254960 0.699104 -0.286604 10 1 0 1.842769 1.223331 -1.057119 11 6 0 0.384088 -1.414043 0.512290 12 1 0 0.089954 -1.047550 1.507655 13 1 0 0.272839 -2.497992 0.370088 14 6 0 0.383136 1.414222 0.512335 15 1 0 0.088950 1.046954 1.507447 16 1 0 0.271246 2.498165 0.370670 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3767397 3.8582975 2.4542508 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 125.0037965271 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= 9.175484 Diff= 0.484D+01 RMSDP= 0.243D+00. It= 2 PL= 0.536D-01 DiagD=T ESCF= 3.484557 Diff=-0.569D+01 RMSDP= 0.635D-02. It= 3 PL= 0.142D-01 DiagD=F ESCF= 3.087453 Diff=-0.397D+00 RMSDP= 0.294D-02. It= 4 PL= 0.985D-03 DiagD=F ESCF= 3.031110 Diff=-0.563D-01 RMSDP= 0.813D-03. It= 5 PL= 0.549D-03 DiagD=F ESCF= 3.041722 Diff= 0.106D-01 RMSDP= 0.604D-03. 3-point extrapolation. It= 6 PL= 0.333D-03 DiagD=F ESCF= 3.039912 Diff=-0.181D-02 RMSDP= 0.109D-02. It= 7 PL= 0.114D-02 DiagD=F ESCF= 3.037748 Diff=-0.216D-02 RMSDP= 0.785D-03. It= 8 PL= 0.453D-03 DiagD=F ESCF= 3.041588 Diff= 0.384D-02 RMSDP= 0.593D-03. It= 9 PL= 0.295D-03 DiagD=F ESCF= 3.039851 Diff=-0.174D-02 RMSDP= 0.122D-02. It= 10 PL= 0.688D-04 DiagD=F ESCF= 3.035140 Diff=-0.471D-02 RMSDP= 0.154D-03. 4-point extrapolation. It= 11 PL= 0.501D-04 DiagD=F ESCF= 3.037674 Diff= 0.253D-02 RMSDP= 0.116D-03. It= 12 PL= 0.573D-04 DiagD=F ESCF= 3.037745 Diff= 0.709D-04 RMSDP= 0.633D-03. It= 13 PL= 0.496D-04 DiagD=F ESCF= 3.036465 Diff=-0.128D-02 RMSDP= 0.863D-04. It= 14 PL= 0.266D-04 DiagD=F ESCF= 3.037570 Diff= 0.110D-02 RMSDP= 0.661D-04. 3-point extrapolation. It= 15 PL= 0.189D-04 DiagD=F ESCF= 3.037548 Diff=-0.215D-04 RMSDP= 0.152D-03. It= 16 PL= 0.692D-04 DiagD=F ESCF= 3.037536 Diff=-0.126D-04 RMSDP= 0.781D-04. It= 17 PL= 0.213D-04 DiagD=F ESCF= 3.037560 Diff= 0.245D-04 RMSDP= 0.593D-04. It= 18 PL= 0.156D-04 DiagD=F ESCF= 3.037543 Diff=-0.174D-04 RMSDP= 0.162D-03. It= 19 PL= 0.572D-05 DiagD=F ESCF= 3.037466 Diff=-0.765D-04 RMSDP= 0.555D-05. 4-point extrapolation. It= 20 PL= 0.377D-05 DiagD=F ESCF= 3.037520 Diff= 0.535D-04 RMSDP= 0.403D-05. It= 21 PL= 0.135D-05 DiagD=F ESCF= 3.037521 Diff= 0.157D-05 RMSDP= 0.462D-05. It= 22 PL= 0.139D-05 DiagD=F ESCF= 3.037519 Diff=-0.170D-05 RMSDP= 0.229D-05. It= 23 PL= 0.932D-06 DiagD=F ESCF= 3.037519 Diff=-0.156D-07 RMSDP= 0.173D-05. 3-point extrapolation. It= 24 PL= 0.638D-06 DiagD=F ESCF= 3.037519 Diff=-0.148D-07 RMSDP= 0.443D-05. It= 25 PL= 0.252D-05 DiagD=F ESCF= 3.037519 Diff=-0.678D-08 RMSDP= 0.200D-05. It= 26 PL= 0.757D-06 DiagD=F ESCF= 3.037519 Diff= 0.135D-07 RMSDP= 0.152D-05. It= 27 PL= 0.518D-06 DiagD=F ESCF= 3.037519 Diff=-0.114D-07 RMSDP= 0.403D-05. It= 28 PL= 0.125D-06 DiagD=F ESCF= 3.037519 Diff=-0.474D-07 RMSDP= 0.173D-06. 4-point extrapolation. It= 29 PL= 0.617D-07 DiagD=F ESCF= 3.037519 Diff= 0.324D-07 RMSDP= 0.126D-06. It= 30 PL= 0.343D-07 DiagD=F ESCF= 3.037519 Diff= 0.106D-08 RMSDP= 0.198D-06. It= 31 PL= 0.185D-07 DiagD=F ESCF= 3.037519 Diff=-0.127D-08 RMSDP= 0.514D-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= 35 J= 33 Difference= 6.0517086817D-05 Max difference between analytic and numerical forces: I= 11 Difference= 9.1962372728D-05 Energy= 0.111628968111 NIter= 32. Dipole moment= -0.214656 -0.000033 0.049773 ********************************************************************** 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 -1.17074 -1.10543 -0.89143 -0.80928 Alpha occ. eigenvalues -- -0.68411 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49729 -0.46889 -0.45570 -0.43859 -0.42473 Alpha occ. eigenvalues -- -0.32501 -0.32395 Alpha virt. eigenvalues -- 0.02317 0.03377 0.10687 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16103 0.16359 0.16855 0.16978 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19151 0.20523 0.20544 0.20735 Alpha virt. eigenvalues -- 0.21907 0.22256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212137 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.892014 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.895391 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.212117 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.895406 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891993 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 0.878523 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.165099 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.165103 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.878538 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.169117 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890065 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 3 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.897657 0.000000 0.000000 0.000000 14 C 0.000000 4.169130 0.000000 0.000000 15 H 0.000000 0.000000 0.890094 0.000000 16 H 0.000000 0.000000 0.000000 0.897614 Mulliken atomic charges: 1 1 C -0.212137 2 H 0.107986 3 H 0.104609 4 C -0.212117 5 H 0.104594 6 H 0.108007 7 H 0.121477 8 C -0.165099 9 C -0.165103 10 H 0.121462 11 C -0.169117 12 H 0.109935 13 H 0.102343 14 C -0.169130 15 H 0.109906 16 H 0.102386 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000458 2 H 0.000000 3 H 0.000000 4 C 0.000483 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C -0.043622 9 C -0.043641 10 H 0.000000 11 C 0.043161 12 H 0.000000 13 H 0.000000 14 C 0.043162 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.129025 2 H 0.052406 3 H 0.064600 4 C -0.129043 5 H 0.064593 6 H 0.052430 7 H 0.101566 8 C -0.168883 9 C -0.168883 10 H 0.101553 11 C -0.032792 12 H 0.044922 13 H 0.067241 14 C -0.032822 15 H 0.044876 16 H 0.067309 Sum of APT charges= 0.00005 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.012019 2 H 0.000000 3 H 0.000000 4 C -0.012020 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C -0.067317 9 C -0.067330 10 H 0.000000 11 C 0.079372 12 H 0.000000 13 H 0.000000 14 C 0.079363 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00005 Full mass-weighted force constant matrix: Low frequencies --- -956.1929 -6.6232 -4.0497 -0.5102 0.0658 0.1453 Low frequencies --- 2.9935 146.8165 246.6534 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3279725 1.4115451 1.2380380 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 -- -956.1929 146.8158 246.6533 Red. masses -- 6.2230 1.9521 4.8587 Frc consts -- 3.3523 0.0248 0.1742 IR Inten -- 5.6124 0.2704 0.3431 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 -0.13 0.12 -0.06 0.02 0.17 0.03 0.23 -0.03 2 1 -0.22 0.06 -0.09 -0.21 -0.23 0.29 0.20 0.27 -0.02 3 1 -0.21 0.06 -0.09 -0.02 0.26 0.37 0.14 0.15 -0.03 4 6 0.29 0.13 0.12 0.06 0.02 -0.17 -0.02 0.23 0.03 5 1 -0.21 -0.06 -0.09 0.02 0.26 -0.37 -0.14 0.15 0.03 6 1 -0.22 -0.06 -0.09 0.21 -0.23 -0.29 -0.19 0.27 0.02 7 1 0.12 -0.05 0.13 -0.02 0.08 -0.11 0.22 -0.03 0.09 8 6 0.03 0.09 -0.04 0.00 0.02 -0.05 0.12 -0.08 0.05 9 6 0.03 -0.09 -0.04 0.00 0.02 0.05 -0.12 -0.08 -0.05 10 1 0.12 0.05 0.13 0.02 0.08 0.11 -0.22 -0.03 -0.09 11 6 -0.31 0.09 -0.08 0.05 -0.04 -0.06 0.25 -0.16 0.09 12 1 0.27 -0.08 0.16 0.11 -0.12 -0.02 0.07 -0.14 0.02 13 1 -0.08 0.05 -0.05 0.04 -0.03 -0.14 0.25 -0.15 0.06 14 6 -0.31 -0.09 -0.08 -0.05 -0.04 0.06 -0.25 -0.16 -0.09 15 1 0.27 0.08 0.16 -0.11 -0.12 0.02 -0.07 -0.14 -0.02 16 1 -0.08 -0.05 -0.05 -0.04 -0.03 0.14 -0.25 -0.15 -0.06 4 5 6 A A A Frequencies -- 272.3658 389.7799 422.0979 Red. masses -- 2.8216 2.8255 2.0641 Frc consts -- 0.1233 0.2529 0.2167 IR Inten -- 0.4622 0.0436 2.4986 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 -0.12 -0.02 -0.02 2 1 -0.25 0.00 0.06 -0.05 -0.01 0.00 -0.20 -0.05 -0.02 3 1 -0.03 0.01 0.14 -0.07 -0.01 -0.01 -0.17 0.04 -0.02 4 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 0.12 -0.02 0.02 5 1 -0.03 -0.01 0.14 -0.07 0.01 -0.01 0.17 0.04 0.02 6 1 -0.25 0.00 0.06 -0.05 0.01 0.00 0.20 -0.05 0.02 7 1 0.38 0.02 0.23 0.11 -0.12 0.04 0.39 0.00 0.35 8 6 0.17 0.00 0.08 0.10 0.00 -0.06 0.11 0.03 0.12 9 6 0.17 0.00 0.08 0.10 0.00 -0.06 -0.11 0.03 -0.12 10 1 0.38 -0.02 0.23 0.11 0.12 0.04 -0.39 0.00 -0.35 11 6 -0.03 -0.03 -0.16 -0.01 0.24 0.05 -0.04 0.00 -0.05 12 1 -0.12 -0.12 -0.14 0.01 0.47 -0.02 -0.28 -0.02 -0.12 13 1 -0.05 -0.01 -0.29 -0.08 0.21 0.33 0.09 -0.01 -0.07 14 6 -0.03 0.03 -0.16 -0.01 -0.24 0.05 0.04 0.00 0.05 15 1 -0.12 0.12 -0.14 0.01 -0.47 -0.02 0.28 -0.02 0.12 16 1 -0.05 0.01 -0.29 -0.08 -0.21 0.33 -0.09 -0.01 0.07 7 8 9 A A A Frequencies -- 505.8787 629.6505 685.4063 Red. masses -- 3.5550 2.0821 1.0991 Frc consts -- 0.5360 0.4863 0.3042 IR Inten -- 0.8508 0.5536 1.3020 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.04 0.11 -0.01 0.00 -0.01 -0.02 0.00 0.05 2 1 0.24 0.02 0.10 0.03 0.01 0.00 0.48 0.11 0.06 3 1 0.24 0.03 0.11 -0.03 -0.01 -0.03 -0.38 -0.11 -0.29 4 6 -0.26 0.04 -0.11 0.01 0.00 0.01 -0.02 0.00 0.05 5 1 -0.24 0.03 -0.11 0.03 -0.01 0.03 -0.38 0.11 -0.29 6 1 -0.24 0.02 -0.10 -0.03 0.01 0.00 0.48 -0.11 0.06 7 1 0.25 -0.07 0.25 -0.24 0.03 0.06 0.03 0.00 0.00 8 6 0.07 -0.02 0.09 -0.11 0.11 0.12 0.01 0.00 -0.02 9 6 -0.07 -0.02 -0.09 0.11 0.11 -0.12 0.01 0.00 -0.02 10 1 -0.25 -0.07 -0.25 0.24 0.03 -0.06 0.03 0.00 0.00 11 6 -0.13 0.00 -0.08 -0.01 -0.07 0.07 0.00 0.00 -0.01 12 1 -0.02 -0.18 0.02 -0.08 -0.48 0.19 -0.01 -0.03 -0.01 13 1 -0.15 0.01 -0.24 0.13 -0.05 -0.31 0.00 0.00 -0.05 14 6 0.13 0.00 0.08 0.02 -0.07 -0.07 0.00 0.00 -0.01 15 1 0.02 -0.18 -0.02 0.08 -0.48 -0.19 -0.01 0.03 -0.01 16 1 0.15 0.01 0.24 -0.13 -0.05 0.31 0.00 0.00 -0.05 10 11 12 A A A Frequencies -- 729.3774 816.7935 876.1145 Red. masses -- 1.1442 1.2529 1.0229 Frc consts -- 0.3586 0.4925 0.4626 IR Inten -- 20.2994 0.3718 0.3638 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 -0.04 -0.01 -0.02 -0.01 0.00 0.02 2 1 -0.01 -0.01 0.02 -0.04 0.02 -0.04 -0.09 0.42 -0.26 3 1 0.00 0.02 0.02 -0.04 -0.03 -0.04 0.23 -0.42 -0.13 4 6 0.02 0.00 0.02 0.04 -0.01 0.02 -0.01 0.00 0.02 5 1 0.00 -0.02 0.02 0.04 -0.03 0.04 0.23 0.42 -0.13 6 1 -0.01 0.01 0.02 0.04 0.02 0.03 -0.09 -0.42 -0.26 7 1 0.31 -0.03 0.26 -0.04 -0.01 -0.07 0.03 0.00 0.03 8 6 -0.05 0.00 -0.04 0.07 -0.02 0.02 -0.01 0.00 0.00 9 6 -0.05 0.00 -0.04 -0.07 -0.02 -0.03 -0.01 0.00 0.00 10 1 0.31 0.03 0.26 0.04 -0.01 0.07 0.03 0.00 0.03 11 6 0.00 -0.03 -0.02 0.02 0.04 0.03 0.00 0.00 0.00 12 1 -0.25 0.14 -0.15 0.36 -0.12 0.18 0.04 0.01 0.01 13 1 0.35 -0.11 0.30 -0.44 0.13 -0.30 0.01 0.00 0.02 14 6 0.00 0.03 -0.02 -0.02 0.04 -0.03 0.00 0.00 0.00 15 1 -0.25 -0.14 -0.15 -0.36 -0.12 -0.18 0.04 -0.01 0.01 16 1 0.35 0.11 0.30 0.44 0.13 0.30 0.01 0.00 0.02 13 14 15 A A A Frequencies -- 916.1028 923.0047 938.3077 Red. masses -- 1.2176 1.1499 1.0719 Frc consts -- 0.6021 0.5772 0.5560 IR Inten -- 2.6156 28.9000 0.9523 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 -0.03 0.00 0.01 -0.01 0.02 0.00 -0.05 2 1 -0.27 0.00 -0.09 0.10 -0.04 0.04 -0.49 0.04 -0.14 3 1 -0.28 0.05 -0.13 0.09 0.01 0.05 0.42 -0.03 0.23 4 6 -0.05 0.04 -0.03 0.00 -0.01 -0.01 -0.02 0.00 0.05 5 1 -0.28 -0.05 -0.13 0.09 -0.01 0.05 -0.42 -0.03 -0.22 6 1 -0.27 0.00 -0.09 0.09 0.04 0.04 0.49 0.04 0.14 7 1 0.09 -0.02 0.07 0.38 -0.05 0.32 -0.01 -0.02 0.03 8 6 0.01 0.03 -0.02 -0.05 -0.01 -0.05 -0.01 0.00 0.01 9 6 0.01 -0.03 -0.02 -0.05 0.01 -0.05 0.01 0.00 -0.01 10 1 0.08 0.02 0.07 0.38 0.05 0.32 0.01 -0.02 -0.03 11 6 0.03 -0.01 0.05 0.02 -0.01 0.03 0.00 0.00 0.01 12 1 0.35 -0.20 0.20 0.24 0.00 0.09 0.06 0.00 0.02 13 1 0.31 -0.05 0.02 -0.38 0.05 -0.13 0.01 -0.01 0.03 14 6 0.03 0.01 0.05 0.02 0.01 0.03 0.00 0.00 -0.01 15 1 0.35 0.20 0.20 0.24 0.00 0.09 -0.06 0.00 -0.02 16 1 0.31 0.05 0.02 -0.38 -0.05 -0.13 -0.01 -0.01 -0.03 16 17 18 A A A Frequencies -- 984.0265 992.5170 1046.2413 Red. masses -- 1.4585 1.2840 1.0831 Frc consts -- 0.8321 0.7452 0.6985 IR Inten -- 4.6543 2.4642 1.3778 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 -0.03 2 1 0.04 0.00 0.00 -0.07 0.01 -0.03 0.26 -0.12 0.11 3 1 0.01 -0.02 0.00 -0.12 0.03 -0.05 0.32 -0.06 0.17 4 6 0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 0.03 5 1 -0.01 -0.02 0.00 -0.12 -0.03 -0.05 -0.32 -0.07 -0.17 6 1 -0.04 0.00 0.00 -0.07 -0.01 -0.03 -0.27 -0.12 -0.11 7 1 0.49 -0.04 0.42 -0.02 0.13 -0.12 -0.04 -0.02 -0.01 8 6 -0.11 0.02 -0.08 0.03 -0.03 0.02 -0.01 0.00 0.00 9 6 0.11 0.02 0.08 0.03 0.03 0.02 0.01 0.00 0.00 10 1 -0.49 -0.05 -0.42 -0.02 -0.13 -0.12 0.04 -0.02 0.01 11 6 0.02 -0.01 0.02 -0.01 -0.09 -0.04 0.03 0.00 0.01 12 1 0.17 -0.02 0.07 0.29 0.29 -0.06 -0.36 0.10 -0.15 13 1 -0.15 0.02 -0.06 -0.26 -0.11 0.42 -0.27 0.06 -0.16 14 6 -0.02 -0.01 -0.02 -0.01 0.09 -0.04 -0.03 0.00 -0.01 15 1 -0.17 -0.02 -0.07 0.29 -0.29 -0.06 0.36 0.10 0.15 16 1 0.15 0.02 0.06 -0.27 0.11 0.42 0.27 0.06 0.16 19 20 21 A A A Frequencies -- 1088.4977 1100.5814 1101.0865 Red. masses -- 1.5753 1.2087 1.3572 Frc consts -- 1.0997 0.8626 0.9695 IR Inten -- 0.1026 34.7276 0.4985 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.01 -0.05 0.01 -0.02 0.07 -0.01 0.02 2 1 0.20 -0.01 0.04 0.38 -0.11 0.12 -0.26 0.03 -0.06 3 1 0.12 -0.04 0.06 0.34 -0.10 0.17 -0.24 0.09 -0.11 4 6 0.04 0.01 0.01 -0.03 0.00 -0.02 -0.08 -0.02 -0.03 5 1 -0.12 -0.04 -0.06 0.28 0.08 0.14 0.31 0.11 0.15 6 1 -0.19 -0.01 -0.04 0.32 0.10 0.10 0.34 0.05 0.09 7 1 -0.01 0.21 -0.02 -0.01 0.03 0.00 0.00 0.14 -0.04 8 6 -0.02 0.06 0.08 0.00 0.01 0.02 -0.02 0.04 0.02 9 6 0.01 0.06 -0.08 0.00 -0.02 0.03 0.02 0.04 -0.01 10 1 0.01 0.21 0.02 -0.01 -0.06 -0.01 0.00 0.13 0.04 11 6 -0.04 -0.09 -0.05 -0.07 0.02 -0.05 0.05 -0.06 0.02 12 1 0.37 0.22 -0.02 0.36 -0.07 0.12 -0.20 0.18 -0.13 13 1 -0.21 -0.11 0.36 0.31 -0.04 0.12 -0.35 -0.01 0.03 14 6 0.04 -0.09 0.05 -0.06 -0.01 -0.04 -0.06 -0.06 -0.03 15 1 -0.37 0.22 0.02 0.31 0.03 0.09 0.28 0.19 0.16 16 1 0.21 -0.11 -0.36 0.22 0.04 0.13 0.41 0.00 0.00 22 23 24 A A A Frequencies -- 1170.4260 1208.1873 1267.8285 Red. masses -- 1.4781 1.1963 1.1693 Frc consts -- 1.1930 1.0289 1.1074 IR Inten -- 0.0811 0.2406 0.4088 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 2 1 -0.03 0.45 -0.15 -0.03 0.01 -0.01 0.01 0.00 0.00 3 1 0.13 -0.47 -0.10 -0.04 0.01 -0.02 0.05 -0.02 0.02 4 6 0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 5 1 -0.13 -0.47 0.10 -0.04 -0.01 -0.02 -0.05 -0.02 -0.02 6 1 0.03 0.45 0.15 -0.03 -0.01 -0.01 -0.01 0.00 0.00 7 1 -0.01 0.00 0.00 0.22 0.62 -0.16 0.26 0.56 -0.22 8 6 0.00 0.00 0.00 -0.05 0.05 0.03 0.01 -0.04 -0.02 9 6 0.00 0.00 0.00 -0.05 -0.05 0.03 -0.01 -0.04 0.02 10 1 0.01 0.00 0.00 0.22 -0.62 -0.16 -0.26 0.56 0.22 11 6 0.01 0.00 0.00 0.02 0.05 -0.01 -0.05 0.00 0.06 12 1 -0.07 0.03 -0.03 0.01 0.10 -0.03 -0.12 -0.18 0.10 13 1 -0.01 0.00 -0.02 0.04 0.06 -0.11 0.00 -0.01 0.05 14 6 -0.01 0.00 0.00 0.02 -0.05 -0.01 0.05 0.00 -0.06 15 1 0.07 0.03 0.03 0.01 -0.10 -0.03 0.12 -0.18 -0.10 16 1 0.01 0.00 0.02 0.04 -0.06 -0.11 0.00 -0.01 -0.05 25 26 27 A A A Frequencies -- 1353.5557 1370.7850 1393.0728 Red. masses -- 1.1956 1.2503 1.1028 Frc consts -- 1.2906 1.3842 1.2609 IR Inten -- 0.0217 0.4069 0.7662 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.00 0.01 -0.02 0.01 0.00 -0.03 0.00 2 1 0.07 0.39 -0.17 -0.11 -0.26 0.12 0.07 0.17 -0.10 3 1 -0.08 0.39 0.16 -0.02 -0.25 -0.17 -0.02 0.18 0.13 4 6 0.01 -0.06 0.00 0.01 0.02 0.01 0.00 -0.03 0.00 5 1 -0.08 -0.39 0.16 -0.02 0.25 -0.17 0.02 0.18 -0.13 6 1 0.07 -0.39 -0.17 -0.11 0.26 0.12 -0.07 0.17 0.10 7 1 -0.09 -0.13 0.10 -0.14 -0.18 0.13 0.03 0.12 -0.03 8 6 -0.04 0.02 0.04 -0.05 0.05 0.05 -0.02 -0.03 0.03 9 6 -0.04 -0.02 0.04 -0.05 -0.05 0.05 0.03 -0.03 -0.03 10 1 -0.09 0.13 0.10 -0.14 0.18 0.13 -0.03 0.12 0.03 11 6 0.02 0.02 -0.04 0.04 0.00 -0.04 -0.02 -0.02 0.03 12 1 0.16 0.19 -0.06 0.15 0.36 -0.14 0.13 0.39 -0.09 13 1 0.10 0.03 -0.11 0.08 0.04 -0.22 0.21 0.02 -0.40 14 6 0.02 -0.02 -0.04 0.04 0.00 -0.04 0.02 -0.02 -0.03 15 1 0.16 -0.19 -0.06 0.15 -0.36 -0.14 -0.13 0.39 0.10 16 1 0.10 -0.03 -0.11 0.08 -0.04 -0.22 -0.21 0.02 0.40 28 29 30 A A A Frequencies -- 1395.4423 1484.1071 1540.6731 Red. masses -- 1.1155 1.8371 3.8009 Frc consts -- 1.2798 2.3840 5.3156 IR Inten -- 0.2589 0.9753 3.6635 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.00 0.02 0.05 0.01 0.06 0.28 0.02 2 1 0.16 0.37 -0.21 -0.08 -0.04 0.04 -0.28 -0.12 0.18 3 1 -0.03 0.35 0.26 -0.05 -0.04 -0.10 -0.08 -0.11 -0.33 4 6 0.01 -0.06 0.00 0.02 -0.05 0.01 0.06 -0.28 0.02 5 1 0.03 0.35 -0.26 -0.05 0.04 -0.10 -0.08 0.11 -0.33 6 1 -0.16 0.37 0.21 -0.08 0.04 0.04 -0.28 0.12 0.18 7 1 -0.02 -0.07 0.02 -0.09 -0.07 0.12 0.12 0.05 -0.06 8 6 0.01 0.02 -0.02 -0.06 0.07 0.05 -0.01 -0.20 0.01 9 6 -0.01 0.02 0.02 -0.06 -0.07 0.05 -0.01 0.20 0.01 10 1 0.02 -0.07 -0.02 -0.09 0.07 0.12 0.12 -0.05 -0.06 11 6 0.01 0.01 -0.01 0.08 0.08 -0.11 -0.06 0.03 -0.01 12 1 -0.08 -0.19 0.04 -0.03 -0.42 0.07 0.19 -0.02 0.08 13 1 -0.11 -0.01 0.19 -0.20 0.03 0.43 0.22 0.00 -0.09 14 6 -0.01 0.01 0.01 0.08 -0.08 -0.11 -0.06 -0.04 -0.01 15 1 0.08 -0.19 -0.04 -0.03 0.42 0.07 0.19 0.02 0.08 16 1 0.11 -0.01 -0.19 -0.20 -0.03 0.43 0.22 0.00 -0.09 31 32 33 A A A Frequencies -- 1689.4504 1720.4117 3144.4637 Red. masses -- 6.6515 8.8706 1.0979 Frc consts -- 11.1857 15.4692 6.3957 IR Inten -- 3.8784 0.0638 0.0025 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 -0.02 0.31 -0.01 -0.02 0.00 0.06 2 1 0.01 -0.01 0.01 -0.03 -0.03 0.18 0.06 -0.24 -0.38 3 1 0.05 -0.02 0.02 0.13 -0.03 -0.14 0.25 0.26 -0.34 4 6 0.01 0.01 0.01 -0.02 -0.31 -0.01 0.02 0.00 -0.06 5 1 -0.05 -0.03 -0.02 0.13 0.03 -0.14 -0.25 0.26 0.35 6 1 -0.01 -0.01 -0.01 -0.03 0.03 0.18 -0.06 -0.24 0.38 7 1 -0.05 -0.36 -0.01 -0.07 0.00 -0.01 0.05 -0.04 -0.06 8 6 0.23 0.21 -0.22 0.13 0.43 -0.12 0.00 0.00 0.00 9 6 -0.23 0.21 0.22 0.13 -0.43 -0.12 0.00 0.00 0.00 10 1 0.05 -0.36 0.01 -0.07 0.00 -0.01 -0.05 -0.04 0.06 11 6 -0.19 -0.19 0.20 -0.09 -0.15 0.12 0.00 -0.01 -0.01 12 1 -0.06 0.21 0.09 -0.12 0.18 -0.01 -0.05 0.06 0.16 13 1 0.04 -0.16 -0.16 -0.08 -0.10 0.03 0.01 0.08 0.01 14 6 0.20 -0.19 -0.20 -0.09 0.15 0.12 0.00 -0.01 0.01 15 1 0.06 0.21 -0.09 -0.12 -0.18 -0.01 0.05 0.06 -0.16 16 1 -0.04 -0.16 0.16 -0.08 0.10 0.03 -0.01 0.08 -0.01 34 35 36 A A A Frequencies -- 3149.1897 3150.6080 3173.9902 Red. masses -- 1.0937 1.0912 1.1084 Frc consts -- 6.3906 6.3818 6.5791 IR Inten -- 3.0370 0.8373 7.6731 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 0.00 0.02 0.03 0.01 -0.06 2 1 0.01 -0.02 -0.03 0.02 -0.07 -0.12 -0.05 0.22 0.33 3 1 0.03 0.03 -0.04 0.08 0.08 -0.11 -0.28 -0.30 0.40 4 6 0.00 0.00 0.00 0.01 0.00 -0.02 0.03 -0.01 -0.06 5 1 0.02 -0.02 -0.03 -0.08 0.08 0.11 -0.28 0.30 0.40 6 1 0.00 0.01 -0.01 -0.02 -0.07 0.12 -0.05 -0.21 0.32 7 1 0.13 -0.12 -0.17 -0.20 0.18 0.25 0.03 -0.03 -0.04 8 6 -0.01 0.01 0.01 0.02 -0.01 -0.02 0.00 0.00 0.00 9 6 -0.01 -0.01 0.01 -0.01 -0.01 0.02 0.00 0.00 0.00 10 1 0.15 0.14 -0.19 0.18 0.16 -0.23 0.04 0.03 -0.05 11 6 0.01 -0.04 -0.04 -0.01 0.04 0.04 0.00 0.00 0.00 12 1 -0.15 0.17 0.50 0.15 -0.17 -0.48 0.00 0.00 0.01 13 1 0.04 0.29 0.02 -0.04 -0.29 -0.02 0.01 0.05 0.01 14 6 0.01 0.04 -0.05 0.01 0.03 -0.04 0.00 0.00 0.00 15 1 -0.17 -0.19 0.55 -0.13 -0.15 0.43 0.00 0.00 0.01 16 1 0.04 -0.32 0.02 0.03 -0.26 0.02 0.01 -0.05 0.01 37 38 39 A A A Frequencies -- 3174.4239 3183.2410 3187.1047 Red. masses -- 1.0852 1.0859 1.0508 Frc consts -- 6.4432 6.4831 6.2889 IR Inten -- 12.3137 42.1543 18.2786 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.02 2 1 0.00 0.01 0.02 -0.01 0.02 0.04 -0.09 0.28 0.49 3 1 0.00 0.00 0.00 0.05 0.05 -0.07 0.19 0.18 -0.29 4 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 -0.02 5 1 0.00 0.00 0.00 0.05 -0.05 -0.07 0.19 -0.18 -0.28 6 1 0.00 0.01 -0.03 -0.01 -0.02 0.04 -0.09 -0.28 0.49 7 1 -0.33 0.29 0.42 0.35 -0.31 -0.45 -0.04 0.04 0.06 8 6 0.03 -0.02 -0.03 -0.03 0.02 0.04 0.00 0.00 0.00 9 6 -0.03 -0.02 0.03 -0.03 -0.02 0.04 0.00 0.00 0.00 10 1 0.33 0.29 -0.42 0.35 0.31 -0.45 -0.04 -0.04 0.06 11 6 0.01 -0.02 -0.02 0.00 0.02 0.02 0.00 0.00 0.00 12 1 -0.08 0.08 0.26 0.07 -0.07 -0.22 -0.02 0.02 0.06 13 1 0.03 0.22 0.02 -0.01 -0.10 0.00 -0.01 -0.07 -0.01 14 6 -0.01 -0.02 0.02 0.00 -0.02 0.02 0.00 0.00 0.00 15 1 0.08 0.08 -0.26 0.07 0.07 -0.22 -0.02 -0.02 0.06 16 1 -0.03 0.21 -0.02 -0.01 0.09 0.00 -0.01 0.07 -0.01 40 41 42 A A A Frequencies -- 3195.9566 3198.0277 3198.5595 Red. masses -- 1.0515 1.0549 1.0507 Frc consts -- 6.3278 6.3567 6.3337 IR Inten -- 1.2580 4.4759 41.5940 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.01 0.00 0.00 0.00 -0.01 -0.03 0.00 2 1 -0.06 0.18 0.31 -0.01 0.02 0.04 -0.06 0.18 0.33 3 1 0.15 0.15 -0.23 0.04 0.03 -0.05 0.18 0.17 -0.26 4 6 0.01 -0.03 0.01 0.00 0.01 0.00 0.01 -0.03 0.00 5 1 -0.15 0.15 0.23 0.05 -0.04 -0.06 -0.17 0.17 0.26 6 1 0.06 0.18 -0.31 -0.01 -0.03 0.06 0.06 0.18 -0.33 7 1 -0.01 0.01 0.02 -0.02 0.02 0.03 0.02 -0.02 -0.03 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.01 -0.02 -0.02 -0.02 0.03 -0.02 -0.02 0.03 11 6 0.01 0.03 -0.02 -0.01 -0.04 0.02 -0.01 -0.03 0.01 12 1 -0.07 0.10 0.24 0.08 -0.12 -0.29 0.07 -0.10 -0.23 13 1 -0.05 -0.43 -0.06 0.06 0.60 0.09 0.04 0.41 0.06 14 6 -0.01 0.03 0.02 -0.01 0.04 0.02 0.01 -0.02 -0.01 15 1 0.07 0.10 -0.24 0.08 0.13 -0.29 -0.06 -0.09 0.22 16 1 0.05 -0.44 0.06 0.07 -0.61 0.09 -0.04 0.38 -0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 412.34831 467.75585 735.35321 X 0.99964 -0.00013 -0.02693 Y 0.00013 1.00000 -0.00001 Z 0.02693 0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21005 0.18517 0.11779 Rotational constants (GHZ): 4.37674 3.85830 2.45425 1 imaginary frequencies ignored. Zero-point vibrational energy 371804.2 (Joules/Mol) 88.86333 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.24 354.88 391.87 560.81 607.30 (Kelvin) 727.85 905.93 986.15 1049.41 1175.18 1260.53 1318.07 1328.00 1350.01 1415.79 1428.01 1505.31 1566.10 1583.49 1584.22 1683.98 1738.31 1824.12 1947.46 1972.25 2004.32 2007.73 2135.30 2216.68 2430.74 2475.29 4524.18 4530.98 4533.02 4566.66 4567.28 4579.97 4585.53 4598.26 4601.24 4602.01 Zero-point correction= 0.141613 (Hartree/Particle) Thermal correction to Energy= 0.147791 Thermal correction to Enthalpy= 0.148735 Thermal correction to Gibbs Free Energy= 0.112351 Sum of electronic and zero-point Energies= 0.253242 Sum of electronic and thermal Energies= 0.259420 Sum of electronic and thermal Enthalpies= 0.260364 Sum of electronic and thermal Free Energies= 0.223980 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.740 23.888 76.577 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.963 17.927 10.995 Vibration 1 0.617 1.906 2.713 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.001 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.644 Q Log10(Q) Ln(Q) Total Bot 0.210079D-51 -51.677618 -118.992114 Total V=0 0.288124D+14 13.459580 30.991828 Vib (Bot) 0.533149D-64 -64.273152 -147.994401 Vib (Bot) 1 0.138237D+01 0.140623 0.323798 Vib (Bot) 2 0.792527D+00 -0.100986 -0.232529 Vib (Bot) 3 0.708707D+00 -0.149533 -0.344312 Vib (Bot) 4 0.460669D+00 -0.336611 -0.775076 Vib (Bot) 5 0.415324D+00 -0.381613 -0.878696 Vib (Bot) 6 0.323187D+00 -0.490546 -1.129523 Vib (V=0) 0.731218D+01 0.864047 1.989541 Vib (V=0) 1 0.197001D+01 0.294469 0.678040 Vib (V=0) 2 0.143707D+01 0.157478 0.362606 Vib (V=0) 3 0.136733D+01 0.135874 0.312862 Vib (V=0) 4 0.117986D+01 0.071832 0.165400 Vib (V=0) 5 0.115000D+01 0.060696 0.139758 Vib (V=0) 6 0.109536D+01 0.039556 0.091080 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134814D+06 5.129736 11.811654 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016649 -0.000060910 0.000032149 2 1 0.000005027 -0.000000771 0.000001134 3 1 0.000001289 -0.000007274 0.000001652 4 6 -0.000049232 -0.000019215 -0.000057519 5 1 -0.000010069 0.000005384 -0.000000410 6 1 0.000012850 0.000021128 0.000016013 7 1 0.000003168 0.000009952 -0.000001196 8 6 -0.000025680 0.000001817 -0.000057826 9 6 0.000018698 0.000012478 -0.000003953 10 1 0.000002110 -0.000004256 -0.000006820 11 6 0.000021921 0.000041736 0.000058707 12 1 -0.000016392 0.000012280 -0.000017786 13 1 0.000001675 -0.000001626 0.000002948 14 6 0.000032990 0.000007021 0.000022669 15 1 -0.000008515 -0.000012401 -0.000008177 16 1 -0.000006488 -0.000005343 0.000018416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060910 RMS 0.000023133 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 H 1 0.000001( 1) 3 H 1 0.000000( 2) 2 -0.000004( 16) 4 C 1 0.000060( 3) 2 0.000004( 17) 3 -0.000014( 30) 0 5 H 4 0.000001( 4) 1 0.000023( 18) 2 -0.000005( 31) 0 6 H 4 0.000005( 5) 1 -0.000032( 19) 2 -0.000008( 32) 0 7 H 1 -0.000010( 6) 4 -0.000001( 20) 6 -0.000024( 33) 0 8 C 1 -0.000053( 7) 4 -0.000010( 21) 6 0.000075( 34) 0 9 C 8 -0.000043( 8) 1 -0.000069( 22) 4 -0.000025( 35) 0 10 H 9 -0.000005( 9) 8 0.000006( 23) 1 -0.000012( 36) 0 11 C 8 0.000001( 10) 1 -0.000152( 24) 4 0.000042( 37) 0 12 H 11 0.000014( 11) 8 -0.000037( 25) 1 0.000027( 38) 0 13 H 11 0.000003( 12) 8 -0.000003( 26) 1 0.000001( 39) 0 14 C 9 -0.000031( 13) 8 -0.000010( 27) 1 0.000003( 40) 0 15 H 14 0.000002( 14) 9 -0.000004( 28) 8 0.000030( 41) 0 16 H 14 -0.000005( 15) 9 -0.000040( 29) 8 0.000007( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000152026 RMS 0.000035527 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 --- -0.68351 0.00863 0.01169 0.03351 0.04501 Eigenvalues --- 0.05492 0.06421 0.06625 0.07822 0.09532 Eigenvalues --- 0.10810 0.12330 0.12902 0.13142 0.13823 Eigenvalues --- 0.16576 0.19461 0.22896 0.27700 0.28026 Eigenvalues --- 0.28761 0.29697 0.30787 0.34272 0.34855 Eigenvalues --- 0.34938 0.35103 0.36610 0.37122 0.37754 Eigenvalues --- 0.37813 0.39211 0.39618 0.44629 0.60197 Eigenvalues --- 0.67453 0.69020 0.77805 1.10214 1.24009 Eigenvalues --- 4.34137 14.96295 Eigenvalue 1 out of range, new value = 0.683514 Eigenvector: 1 B1 -0.00972 B2 -0.00500 B3 -0.28862 B4 -0.01965 B5 -0.01916 B6 -0.02734 B7 0.35076 B8 0.21562 B9 0.00557 B10 -0.25355 B11 -0.01249 B12 -0.00451 B13 -0.23781 B14 -0.02081 B15 -0.01160 A1 0.00754 A2 0.04266 A3 0.07448 A4 0.07574 A5 0.08442 A6 0.14303 A7 0.39141 A8 -0.04923 A9 0.41718 A10 0.04045 A11 0.02844 A12 0.14741 A13 0.05780 A14 0.04030 D1 -0.14395 D2 0.20065 D3 -0.16132 D4 -0.07801 D5 0.03823 D6 0.11564 D7 0.06301 D8 -0.05257 D9 0.17614 D10 -0.07077 D11 0.11746 D12 -0.22596 D13 0.09408 Angle between quadratic step and forces= 60.83 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.07799 0.00000 0.00000 0.00000 0.00000 2.07799 B2 2.07908 0.00000 0.00000 0.00001 0.00001 2.07909 B3 2.61339 0.00006 0.00000 0.00010 0.00010 2.61349 B4 2.07911 0.00000 0.00000 -0.00001 -0.00001 2.07909 B5 2.07797 0.00001 0.00000 0.00003 0.00003 2.07799 B6 6.49565 -0.00001 0.00000 -0.00004 -0.00004 6.49560 B7 5.12378 -0.00005 0.00000 -0.00005 -0.00005 5.12373 B8 2.64080 -0.00004 0.00000 -0.00008 -0.00008 2.64073 B9 2.08215 0.00000 0.00000 0.00000 0.00000 2.08216 B10 2.61146 0.00000 0.00000 0.00001 0.00001 2.61147 B11 2.08006 0.00001 0.00000 0.00007 0.00007 2.08013 B12 2.07659 0.00000 0.00000 -0.00002 -0.00002 2.07657 B13 2.61150 -0.00003 0.00000 -0.00004 -0.00004 2.61146 B14 2.08014 0.00000 0.00000 -0.00001 -0.00001 2.08013 B15 2.07657 0.00000 0.00000 0.00001 0.00001 2.07658 A1 2.01200 0.00000 0.00000 -0.00002 -0.00002 2.01197 A2 2.09448 0.00000 0.00000 0.00004 0.00004 2.09452 A3 2.09403 0.00002 0.00000 0.00016 0.00016 2.09419 A4 2.09472 -0.00003 0.00000 -0.00021 -0.00021 2.09451 A5 1.72587 0.00000 0.00000 0.00006 0.00006 1.72593 A6 1.57339 -0.00001 0.00000 0.00003 0.00003 1.57342 A7 1.56812 -0.00007 0.00000 -0.00016 -0.00016 1.56796 A8 2.06642 0.00001 0.00000 -0.00004 -0.00004 2.06637 A9 0.88076 -0.00015 0.00000 -0.00018 -0.00018 0.88058 A10 2.11633 -0.00004 0.00000 -0.00024 -0.00024 2.11609 A11 2.09424 0.00000 0.00000 0.00012 0.00012 2.09436 A12 2.11495 -0.00001 0.00000 0.00005 0.00005 2.11500 A13 2.11599 0.00000 0.00000 0.00009 0.00009 2.11608 A14 2.09456 -0.00004 0.00000 -0.00021 -0.00021 2.09436 D1 -2.71644 -0.00001 0.00000 -0.00019 -0.00019 -2.71663 D2 2.69637 -0.00001 0.00000 0.00022 0.00022 2.69659 D3 -0.00033 -0.00001 0.00000 0.00040 0.00040 0.00006 D4 1.16737 -0.00002 0.00000 0.00045 0.00045 1.16782 D5 1.39395 0.00008 0.00000 0.00043 0.00043 1.39438 D6 0.00016 -0.00003 0.00000 -0.00020 -0.00020 -0.00005 D7 -2.23536 -0.00001 0.00000 -0.00002 -0.00002 -2.23539 D8 2.30982 0.00004 0.00000 0.00007 0.00007 2.30989 D9 -1.64785 0.00003 0.00000 0.00036 0.00036 -1.64749 D10 1.90798 0.00000 0.00000 0.00021 0.00021 1.90819 D11 0.72911 0.00000 0.00000 0.00003 0.00003 0.72914 D12 0.60430 0.00003 0.00000 0.00021 0.00021 0.60452 D13 -2.95140 0.00001 0.00000 0.00021 0.00021 -2.95120 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.000449 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-8.923496D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0996 -DE/DX = 0.0 ! ! B2 1.1002 -DE/DX = 0.0 ! ! B3 1.3829 -DE/DX = 0.0001 ! ! B4 1.1002 -DE/DX = 0.0 ! ! B5 1.0996 -DE/DX = 0.0 ! ! B6 3.4373 -DE/DX = 0.0 ! ! B7 2.7114 -DE/DX = -0.0001 ! ! B8 1.3975 -DE/DX = 0.0 ! ! B9 1.1018 -DE/DX = 0.0 ! ! B10 1.3819 -DE/DX = 0.0 ! ! B11 1.1007 -DE/DX = 0.0 ! ! B12 1.0989 -DE/DX = 0.0 ! ! B13 1.3819 -DE/DX = 0.0 ! ! B14 1.1008 -DE/DX = 0.0 ! ! B15 1.0989 -DE/DX = 0.0 ! ! A1 115.2789 -DE/DX = 0.0 ! ! A2 120.0051 -DE/DX = 0.0 ! ! A3 119.9792 -DE/DX = 0.0 ! ! A4 120.0184 -DE/DX = 0.0 ! ! A5 98.8849 -DE/DX = 0.0 ! ! A6 90.1486 -DE/DX = 0.0 ! ! A7 89.8468 -DE/DX = -0.0001 ! ! A8 118.397 -DE/DX = 0.0 ! ! A9 50.4636 -DE/DX = -0.0002 ! ! A10 121.2567 -DE/DX = 0.0 ! ! A11 119.9912 -DE/DX = 0.0 ! ! A12 121.1775 -DE/DX = 0.0 ! ! A13 121.2375 -DE/DX = 0.0 ! ! A14 120.0097 -DE/DX = 0.0 ! ! D1 -155.6406 -DE/DX = 0.0 ! ! D2 154.4904 -DE/DX = 0.0 ! ! D3 -0.0191 -DE/DX = 0.0 ! ! D4 66.8852 -DE/DX = 0.0 ! ! D5 79.8676 -DE/DX = 0.0001 ! ! D6 0.0091 -DE/DX = 0.0 ! ! D7 -128.0768 -DE/DX = 0.0 ! ! D8 132.3432 -DE/DX = 0.0 ! ! D9 -94.415 -DE/DX = 0.0 ! ! D10 109.3194 -DE/DX = 0.0 ! ! D11 41.7748 -DE/DX = 0.0 ! ! D12 34.6241 -DE/DX = 0.0 ! ! D13 -169.1029 -DE/DX = 0.0 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RAM1|ZDO|C6H10|PCUSER|15-Feb-2011|1||# freq am1 geom =connectivity||Attempt 1 Cis Butadiene - Ethylene cycloaddition TS fre q anal||0,1|C|H,1,B1|H,1,B2,2,A1|C,1,B3,2,A2,3,D1,0|H,4,B4,1,A3,2,D2,0 |H,4,B5,1,A4,2,D3,0|H,1,B6,4,A5,6,D4,0|C,1,B7,4,A6,6,D5,0|C,8,B8,1,A7, 4,D6,0|H,9,B9,8,A8,1,D7,0|C,8,B10,1,A9,4,D8,0|H,11,B11,8,A10,1,D9,0|H, 11,B12,8,A11,1,D10,0|C,9,B13,8,A12,1,D11,0|H,14,B14,9,A13,8,D12,0|H,14 ,B15,9,A14,8,D13,0||B1=1.09962449|B2=1.10020227|B3=1.38294575|B4=1.100 21572|B5=1.09961265|B6=3.43734759|B7=2.71138739|B8=1.39745336|B9=1.101 82825|B10=1.38192436|B11=1.10071917|B12=1.09888331|B13=1.38194564|B14= 1.10076277|B15=1.09887288|A1=115.27889718|A2=120.00508776|A3=119.97915 567|A4=120.01840755|A5=98.88491116|A6=90.14856339|A7=89.84677861|A8=11 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Feb 15 21:52:13 2011.