Entering Link 1 = C:\G09W\l1.exe PID= 3008. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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. 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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 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 06-Dec-2012 ****************************************** %chk=C:\Users\Doctor\Documents\3rdyearlab\mod3\dielsalder\VM1110_BUTADIENE_OPT_A M1_SEMIEM_2.chk --------------------------- # opt am1 geom=connectivity --------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.72473 0.57487 0. H -1.18336 1.58052 0. C 0.72473 0.57487 0. H 1.18336 1.58052 0. C -1.50314 -0.50979 0. H -1.10625 -1.53316 0. H -2.59848 -0.43788 0. C 1.50314 -0.50979 0. H 2.59848 -0.43788 0. H 1.10625 -1.53316 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1053 estimate D2E/DX2 ! ! R2 R(1,3) 1.4495 estimate D2E/DX2 ! ! R3 R(1,5) 1.3351 estimate D2E/DX2 ! ! R4 R(3,4) 1.1053 estimate D2E/DX2 ! ! R5 R(3,8) 1.3351 estimate D2E/DX2 ! ! R6 R(5,6) 1.0976 estimate D2E/DX2 ! ! R7 R(5,7) 1.0977 estimate D2E/DX2 ! ! R8 R(8,9) 1.0977 estimate D2E/DX2 ! ! R9 R(8,10) 1.0976 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.5154 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.8193 estimate D2E/DX2 ! ! A3 A(3,1,5) 125.6653 estimate D2E/DX2 ! ! A4 A(1,3,4) 114.5154 estimate D2E/DX2 ! ! A5 A(1,3,8) 125.6653 estimate D2E/DX2 ! ! A6 A(4,3,8) 119.8193 estimate D2E/DX2 ! ! A7 A(1,5,6) 123.1366 estimate D2E/DX2 ! ! A8 A(1,5,7) 121.909 estimate D2E/DX2 ! ! A9 A(6,5,7) 114.9544 estimate D2E/DX2 ! ! A10 A(3,8,9) 121.909 estimate D2E/DX2 ! ! A11 A(3,8,10) 123.1366 estimate D2E/DX2 ! ! A12 A(9,8,10) 114.9544 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,3,8) 180.0 estimate D2E/DX2 ! ! D3 D(5,1,3,4) 180.0 estimate D2E/DX2 ! ! D4 D(5,1,3,8) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,5,6) 180.0 estimate D2E/DX2 ! ! D6 D(2,1,5,7) 0.0 estimate D2E/DX2 ! ! D7 D(3,1,5,6) 0.0 estimate D2E/DX2 ! ! D8 D(3,1,5,7) 180.0 estimate D2E/DX2 ! ! D9 D(1,3,8,9) 180.0 estimate D2E/DX2 ! ! D10 D(1,3,8,10) 0.0 estimate D2E/DX2 ! ! D11 D(4,3,8,9) 0.0 estimate D2E/DX2 ! ! D12 D(4,3,8,10) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724732 0.574873 0.000000 2 1 0 -1.183360 1.580524 0.000000 3 6 0 0.724732 0.574873 0.000000 4 1 0 1.183360 1.580524 0.000000 5 6 0 -1.503144 -0.509788 0.000000 6 1 0 -1.106245 -1.533155 0.000000 7 1 0 -2.598476 -0.437876 0.000000 8 6 0 1.503144 -0.509788 0.000000 9 1 0 2.598476 -0.437876 0.000000 10 1 0 1.106245 -1.533155 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105293 0.000000 3 C 1.449464 2.156884 0.000000 4 H 2.156884 2.366720 1.105293 0.000000 5 C 1.335071 2.114631 2.477886 3.403925 0.000000 6 H 2.142273 3.114634 2.792178 3.864879 1.097638 7 H 2.129924 2.465054 3.474100 4.286750 1.097690 8 C 2.477886 3.403925 1.335071 2.114631 3.006288 9 H 3.474100 4.286750 2.129924 2.465054 4.102250 10 H 2.792178 3.864879 2.142273 3.114634 2.802890 6 7 8 9 10 6 H 0.000000 7 H 1.851051 0.000000 8 C 2.802890 4.102250 0.000000 9 H 3.863236 5.196952 1.097690 0.000000 10 H 2.212490 3.863236 1.097638 1.851051 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.724732 0.574873 2 1 0 0.000000 1.183360 1.580524 3 6 0 0.000000 -0.724732 0.574873 4 1 0 0.000000 -1.183360 1.580524 5 6 0 0.000000 1.503144 -0.509788 6 1 0 0.000000 1.106245 -1.533155 7 1 0 0.000000 2.598476 -0.437876 8 6 0 0.000000 -1.503144 -0.509788 9 1 0 0.000000 -2.598476 -0.437876 10 1 0 0.000000 -1.106245 -1.533155 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7827885 5.8949106 4.5923256 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0073664368 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F NBF= 9 2 2 9 NBsUse= 22 1.00D-04 NBFU= 9 2 2 9 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) Virtual (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=876022. Fock symm off for IB=2 I1= 1 I= 10 J= 5 Cut=1.00D-07 Err=1.47D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487971853486E-01 A.U. after 11 cycles Convg = 0.3321D-08 -V/T = 1.0036 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.32733 -1.12531 -0.88834 -0.70104 -0.61967 Alpha occ. eigenvalues -- -0.55138 -0.51394 -0.44831 -0.44171 -0.43756 Alpha occ. eigenvalues -- -0.34381 Alpha virt. eigenvalues -- 0.01707 0.08501 0.14489 0.14520 0.15733 Alpha virt. eigenvalues -- 0.16932 0.18711 0.18932 0.20812 0.21075 Alpha virt. eigenvalues -- 0.21980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.136325 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.880349 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.136325 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.880349 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.207979 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.888025 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 H 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 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.887322 0.000000 0.000000 0.000000 8 C 0.000000 4.207979 0.000000 0.000000 9 H 0.000000 0.000000 0.887322 0.000000 10 H 0.000000 0.000000 0.000000 0.888025 Mulliken atomic charges: 1 1 C -0.136325 2 H 0.119651 3 C -0.136325 4 H 0.119651 5 C -0.207979 6 H 0.111975 7 H 0.112678 8 C -0.207979 9 H 0.112678 10 H 0.111975 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016674 3 C -0.016674 5 C 0.016674 8 C 0.016674 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0414 Tot= 0.0414 N-N= 7.000736643684D+01 E-N=-1.117213037735D+02 KE=-1.339903702276D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030420 0.000025510 0.000000000 2 1 0.000008083 -0.000014932 0.000000000 3 6 0.000030420 0.000025510 0.000000000 4 1 -0.000008083 -0.000014932 0.000000000 5 6 0.000046782 -0.000007134 0.000000000 6 1 -0.000007135 -0.000002089 0.000000000 7 1 -0.000019811 -0.000001355 0.000000000 8 6 -0.000046782 -0.000007134 0.000000000 9 1 0.000019811 -0.000001355 0.000000000 10 1 0.000007135 -0.000002089 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046782 RMS 0.000017423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030095 RMS 0.000011466 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01434 0.02227 0.02227 0.02948 0.02948 Eigenvalues --- 0.02948 0.02948 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.33103 0.33103 0.33939 0.33939 0.33945 Eigenvalues --- 0.33945 0.38315 0.58324 0.58324 RFO step: Lambda=-1.79669637D-08 EMin= 1.43444184D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016406 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.56D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08870 -0.00002 0.00000 -0.00005 -0.00005 2.08865 R2 2.73909 0.00000 0.00000 0.00001 0.00001 2.73910 R3 2.52292 0.00000 0.00000 -0.00001 -0.00001 2.52291 R4 2.08870 -0.00002 0.00000 -0.00005 -0.00005 2.08865 R5 2.52292 0.00000 0.00000 -0.00001 -0.00001 2.52291 R6 2.07423 0.00000 0.00000 0.00000 0.00000 2.07423 R7 2.07433 0.00002 0.00000 0.00006 0.00006 2.07439 R8 2.07433 0.00002 0.00000 0.00006 0.00006 2.07439 R9 2.07423 0.00000 0.00000 0.00000 0.00000 2.07423 A1 1.99867 0.00001 0.00000 0.00006 0.00006 1.99873 A2 2.09124 0.00002 0.00000 0.00008 0.00008 2.09132 A3 2.19327 -0.00003 0.00000 -0.00014 -0.00014 2.19314 A4 1.99867 0.00001 0.00000 0.00006 0.00006 1.99873 A5 2.19327 -0.00003 0.00000 -0.00014 -0.00014 2.19314 A6 2.09124 0.00002 0.00000 0.00008 0.00008 2.09132 A7 2.14914 0.00001 0.00000 0.00005 0.00005 2.14919 A8 2.12771 0.00000 0.00000 -0.00001 -0.00001 2.12770 A9 2.00633 -0.00001 0.00000 -0.00004 -0.00004 2.00629 A10 2.12771 0.00000 0.00000 -0.00001 -0.00001 2.12770 A11 2.14914 0.00001 0.00000 0.00005 0.00005 2.14919 A12 2.00633 -0.00001 0.00000 -0.00004 -0.00004 2.00629 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000442 0.001800 YES RMS Displacement 0.000164 0.001200 YES Predicted change in Energy=-8.983482D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1053 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4495 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3351 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1053 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3351 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0976 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0977 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0977 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0976 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.5154 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.8193 -DE/DX = 0.0 ! ! A3 A(3,1,5) 125.6653 -DE/DX = 0.0 ! ! A4 A(1,3,4) 114.5154 -DE/DX = 0.0 ! ! A5 A(1,3,8) 125.6653 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.8193 -DE/DX = 0.0 ! ! A7 A(1,5,6) 123.1366 -DE/DX = 0.0 ! ! A8 A(1,5,7) 121.909 -DE/DX = 0.0 ! ! A9 A(6,5,7) 114.9544 -DE/DX = 0.0 ! ! A10 A(3,8,9) 121.909 -DE/DX = 0.0 ! ! A11 A(3,8,10) 123.1366 -DE/DX = 0.0 ! ! A12 A(9,8,10) 114.9544 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) 180.0 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 180.0 -DE/DX = 0.0 ! ! D4 D(5,1,3,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 0.0 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) 0.0 -DE/DX = 0.0 ! ! D8 D(3,1,5,7) 180.0 -DE/DX = 0.0 ! ! D9 D(1,3,8,9) 180.0 -DE/DX = 0.0 ! ! D10 D(1,3,8,10) 0.0 -DE/DX = 0.0 ! ! D11 D(4,3,8,9) 0.0 -DE/DX = 0.0 ! ! D12 D(4,3,8,10) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724732 0.574873 0.000000 2 1 0 -1.183360 1.580524 0.000000 3 6 0 0.724732 0.574873 0.000000 4 1 0 1.183360 1.580524 0.000000 5 6 0 -1.503144 -0.509788 0.000000 6 1 0 -1.106245 -1.533155 0.000000 7 1 0 -2.598476 -0.437876 0.000000 8 6 0 1.503144 -0.509788 0.000000 9 1 0 2.598476 -0.437876 0.000000 10 1 0 1.106245 -1.533155 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105293 0.000000 3 C 1.449464 2.156884 0.000000 4 H 2.156884 2.366720 1.105293 0.000000 5 C 1.335071 2.114631 2.477886 3.403925 0.000000 6 H 2.142273 3.114634 2.792178 3.864879 1.097638 7 H 2.129924 2.465054 3.474100 4.286750 1.097690 8 C 2.477886 3.403925 1.335071 2.114631 3.006288 9 H 3.474100 4.286750 2.129924 2.465054 4.102250 10 H 2.792178 3.864879 2.142273 3.114634 2.802890 6 7 8 9 10 6 H 0.000000 7 H 1.851051 0.000000 8 C 2.802890 4.102250 0.000000 9 H 3.863236 5.196952 1.097690 0.000000 10 H 2.212490 3.863236 1.097638 1.851051 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.724732 0.574873 2 1 0 0.000000 1.183360 1.580524 3 6 0 0.000000 -0.724732 0.574873 4 1 0 0.000000 -1.183360 1.580524 5 6 0 0.000000 1.503144 -0.509788 6 1 0 0.000000 1.106245 -1.533155 7 1 0 0.000000 2.598476 -0.437876 8 6 0 0.000000 -1.503144 -0.509788 9 1 0 0.000000 -2.598476 -0.437876 10 1 0 0.000000 -1.106245 -1.533155 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7827885 5.8949106 4.5923256 1|1|UNPC-TARDIS|FOpt|RAM1|ZDO|C4H6|DOCTOR|06-Dec-2012|0||# opt am1 geo m=connectivity||Title Card Required||0,1|C,-0.724732,0.574873,0.|H,-1. 18336,1.580524,0.|C,0.724732,0.574873,0.|H,1.18336,1.580524,0.|C,-1.50 3144,-0.509788,0.|H,-1.106245,-1.533155,0.|H,-2.598476,-0.437876,0.|C, 1.503144,-0.509788,0.|H,2.598476,-0.437876,0.|H,1.106245,-1.533155,0.| |Version=IA32W-G09RevB.01|State=1-A1|HF=0.0487972|RMSD=3.321e-009|RMSF =1.742e-005|Dipole=0.,-0.0162963,0.|PG=C02V [SGV(C4H6)]||@ EDUCATION IS NOT TRAINING BUT RATHER THE PROCESS THAT EQUIPS YOU TO ENTERTAIN YOURSELF, A FRIEND, OR AN IDEA. -- WALLACE STERLING Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 06 13:08:42 2012.