Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10372. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 05-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\as11511\Desktop\Diels Alder part\butadieneam1_2.chk Default route: MaxDisk=10GB --------------------------- # 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=15,26=1/3(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=15,26=1/3(-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. 1.50319 -0.50981 H 0.00001 2.59849 -0.43742 H 0. 1.10633 -1.5331 C 0. 0.72473 0.57482 H 0.00001 1.18321 1.58047 C 0. -0.72473 0.57482 H -0.00001 -1.18321 1.58047 C 0. -1.50319 -0.50981 H 0. -1.10633 -1.5331 H -0.00001 -2.59849 -0.43742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0977 estimate D2E/DX2 ! ! R2 R(1,3) 1.0976 estimate D2E/DX2 ! ! R3 R(1,4) 1.3351 estimate D2E/DX2 ! ! R4 R(4,5) 1.1052 estimate D2E/DX2 ! ! R5 R(4,6) 1.4495 estimate D2E/DX2 ! ! R6 R(6,7) 1.1052 estimate D2E/DX2 ! ! R7 R(6,8) 1.3351 estimate D2E/DX2 ! ! R8 R(8,9) 1.0976 estimate D2E/DX2 ! ! R9 R(8,10) 1.0977 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.9788 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8866 estimate D2E/DX2 ! ! A3 A(3,1,4) 123.1346 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.8237 estimate D2E/DX2 ! ! A5 A(1,4,6) 125.6678 estimate D2E/DX2 ! ! A6 A(5,4,6) 114.5085 estimate D2E/DX2 ! ! A7 A(4,6,7) 114.5085 estimate D2E/DX2 ! ! A8 A(4,6,8) 125.6678 estimate D2E/DX2 ! ! A9 A(7,6,8) 119.8237 estimate D2E/DX2 ! ! A10 A(6,8,9) 123.1346 estimate D2E/DX2 ! ! A11 A(6,8,10) 121.8866 estimate D2E/DX2 ! ! A12 A(9,8,10) 114.9788 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -179.9999 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 179.9999 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -179.9997 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 0.0002 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 0.0003 estimate D2E/DX2 ! ! D8 D(5,4,6,8) -179.9997 estimate D2E/DX2 ! ! D9 D(4,6,8,9) 0.0 estimate D2E/DX2 ! ! D10 D(4,6,8,10) -179.9999 estimate D2E/DX2 ! ! D11 D(7,6,8,9) 179.9999 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 0.0 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 0.000002 1.503192 -0.509812 2 1 0 0.000006 2.598485 -0.437424 3 1 0 -0.000001 1.106332 -1.533104 4 6 0 0.000002 0.724727 0.574822 5 1 0 0.000006 1.183205 1.580466 6 6 0 -0.000002 -0.724727 0.574822 7 1 0 -0.000006 -1.183205 1.580466 8 6 0 -0.000002 -1.503192 -0.509812 9 1 0 0.000001 -1.106332 -1.533104 10 1 0 -0.000006 -2.598485 -0.437424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097682 0.000000 3 H 1.097554 1.851225 0.000000 4 C 1.335080 2.129697 2.142189 0.000000 5 H 2.114629 2.464731 3.114519 1.105225 0.000000 6 C 2.477913 3.473957 2.792155 1.449454 2.156739 7 H 3.403820 4.286381 3.864751 2.156739 2.366410 8 C 3.006384 4.102316 2.802988 2.477913 3.403820 9 H 2.802988 3.863442 2.212664 2.792155 3.864751 10 H 4.102316 5.196970 3.863442 3.473957 4.286381 6 7 8 9 10 6 C 0.000000 7 H 1.105225 0.000000 8 C 1.335080 2.114629 0.000000 9 H 2.142189 3.114519 1.097554 0.000000 10 H 2.129697 2.464731 1.097682 1.851225 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000002 1.503192 -0.509812 2 1 0 0.000006 2.598485 -0.437424 3 1 0 -0.000001 1.106332 -1.533104 4 6 0 0.000002 0.724727 0.574822 5 1 0 0.000006 1.183205 1.580466 6 6 0 -0.000002 -0.724727 0.574822 7 1 0 -0.000006 -1.183205 1.580466 8 6 0 -0.000002 -1.503192 -0.509812 9 1 0 0.000001 -1.106332 -1.533104 10 1 0 -0.000006 -2.598485 -0.437424 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7847341 5.8947021 4.5922940 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0079021252 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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. Fock symm off for IB=2 I1= 1 I= 12 J= 9 Cut=1.00D-07 Err=3.09D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487972409868E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 1.0036 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.32735 -1.12534 -0.88835 -0.70103 -0.61969 Alpha occ. eigenvalues -- -0.55137 -0.51395 -0.44834 -0.44171 -0.43757 Alpha occ. eigenvalues -- -0.34381 Alpha virt. eigenvalues -- 0.01707 0.08501 0.14491 0.14523 0.15735 Alpha virt. eigenvalues -- 0.16931 0.18711 0.18933 0.20812 0.21075 Alpha virt. eigenvalues -- 0.21980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.207960 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.887327 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.887994 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136359 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.880359 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136359 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 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 C 0.000000 0.000000 0.000000 0.000000 7 H 0.880359 0.000000 0.000000 0.000000 8 C 0.000000 4.207960 0.000000 0.000000 9 H 0.000000 0.000000 0.887994 0.000000 10 H 0.000000 0.000000 0.000000 0.887327 Mulliken charges: 1 1 C -0.207960 2 H 0.112673 3 H 0.112006 4 C -0.136359 5 H 0.119641 6 C -0.136359 7 H 0.119641 8 C -0.207960 9 H 0.112006 10 H 0.112673 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016719 4 C -0.016719 6 C -0.016719 8 C 0.016719 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0413 Tot= 0.0413 N-N= 7.000790212517D+01 E-N=-1.117220405485D+02 KE=-1.339915002041D+01 Symmetry A KE=-7.520877966705D+00 Symmetry B KE=-5.878272053703D+00 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 0.000000070 -0.000043032 0.000082852 2 1 -0.000000036 0.000032377 -0.000040228 3 1 -0.000000035 0.000009107 -0.000052747 4 6 0.000000092 0.000002638 -0.000013008 5 1 -0.000000034 0.000023088 0.000023131 6 6 -0.000000092 -0.000002638 -0.000013008 7 1 0.000000034 -0.000023088 0.000023131 8 6 -0.000000070 0.000043032 0.000082852 9 1 0.000000035 -0.000009107 -0.000052747 10 1 0.000000036 -0.000032377 -0.000040228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082852 RMS 0.000032137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048287 RMS 0.000025769 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 --- 0.01435 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 --- 0.33111 0.33111 0.33940 0.33940 0.33954 Eigenvalues --- 0.33954 0.38317 0.58322 0.58322 RFO step: Lambda=-1.00241213D-07 EMin= 1.43457412D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030891 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.10D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07432 0.00003 0.00000 0.00009 0.00009 2.07441 R2 2.07408 0.00005 0.00000 0.00014 0.00014 2.07421 R3 2.52294 0.00001 0.00000 0.00001 0.00001 2.52295 R4 2.08857 0.00003 0.00000 0.00009 0.00009 2.08866 R5 2.73907 0.00002 0.00000 0.00006 0.00006 2.73913 R6 2.08857 0.00003 0.00000 0.00009 0.00009 2.08866 R7 2.52294 0.00001 0.00000 0.00001 0.00001 2.52295 R8 2.07408 0.00005 0.00000 0.00014 0.00014 2.07421 R9 2.07432 0.00003 0.00000 0.00009 0.00009 2.07441 A1 2.00676 -0.00005 0.00000 -0.00030 -0.00030 2.00646 A2 2.12732 0.00004 0.00000 0.00025 0.00025 2.12757 A3 2.14910 0.00001 0.00000 0.00006 0.00006 2.14916 A4 2.09132 0.00001 0.00000 0.00002 0.00002 2.09134 A5 2.19332 -0.00004 0.00000 -0.00018 -0.00018 2.19313 A6 1.99855 0.00003 0.00000 0.00017 0.00017 1.99872 A7 1.99855 0.00003 0.00000 0.00017 0.00017 1.99872 A8 2.19332 -0.00004 0.00000 -0.00018 -0.00018 2.19313 A9 2.09132 0.00001 0.00000 0.00002 0.00002 2.09134 A10 2.14910 0.00001 0.00000 0.00006 0.00006 2.14916 A11 2.12732 0.00004 0.00000 0.00025 0.00025 2.12757 A12 2.00676 -0.00005 0.00000 -0.00030 -0.00030 2.00646 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 0.00001 D7 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000801 0.001800 YES RMS Displacement 0.000309 0.001200 YES Predicted change in Energy=-5.012061D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0977 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0976 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3351 -DE/DX = 0.0 ! ! R4 R(4,5) 1.1052 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4495 -DE/DX = 0.0 ! ! R6 R(6,7) 1.1052 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3351 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0976 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0977 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.9788 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8866 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.1346 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.8237 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.6678 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.5085 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.5085 -DE/DX = 0.0 ! ! A8 A(4,6,8) 125.6678 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.8237 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.1346 -DE/DX = 0.0 ! ! A11 A(6,8,10) 121.8866 -DE/DX = 0.0 ! ! A12 A(9,8,10) 114.9788 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 180.0001 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -180.0001 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -179.9997 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 0.0002 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 0.0003 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -179.9997 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 0.0 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 180.0001 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -180.0001 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000002 1.503192 -0.509812 2 1 0 0.000006 2.598485 -0.437424 3 1 0 -0.000001 1.106332 -1.533104 4 6 0 0.000002 0.724727 0.574822 5 1 0 0.000006 1.183205 1.580466 6 6 0 -0.000002 -0.724727 0.574822 7 1 0 -0.000006 -1.183205 1.580466 8 6 0 -0.000002 -1.503192 -0.509812 9 1 0 0.000001 -1.106332 -1.533104 10 1 0 -0.000006 -2.598485 -0.437424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097682 0.000000 3 H 1.097554 1.851225 0.000000 4 C 1.335080 2.129697 2.142189 0.000000 5 H 2.114629 2.464731 3.114519 1.105225 0.000000 6 C 2.477913 3.473957 2.792155 1.449454 2.156739 7 H 3.403820 4.286381 3.864751 2.156739 2.366410 8 C 3.006384 4.102316 2.802988 2.477913 3.403820 9 H 2.802988 3.863442 2.212664 2.792155 3.864751 10 H 4.102316 5.196970 3.863442 3.473957 4.286381 6 7 8 9 10 6 C 0.000000 7 H 1.105225 0.000000 8 C 1.335080 2.114629 0.000000 9 H 2.142189 3.114519 1.097554 0.000000 10 H 2.129697 2.464731 1.097682 1.851225 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000002 1.503192 -0.509812 2 1 0 0.000006 2.598485 -0.437424 3 1 0 -0.000001 1.106332 -1.533104 4 6 0 0.000002 0.724727 0.574822 5 1 0 0.000006 1.183205 1.580466 6 6 0 -0.000002 -0.724727 0.574822 7 1 0 -0.000006 -1.183205 1.580466 8 6 0 -0.000002 -1.503192 -0.509812 9 1 0 0.000001 -1.106332 -1.533104 10 1 0 -0.000006 -2.598485 -0.437424 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7847341 5.8947021 4.5922940 1|1| IMPERIAL COLLEGE-CHWS-LAP66|FOpt|RAM1|ZDO|C4H6|AS11511|05-Dec-201 3|0||# opt am1 geom=connectivity||Title Card Required||0,1|C,0.000002, 1.503192,-0.509812|H,0.000006,2.598485,-0.437424|H,-0.000001,1.106332, -1.533104|C,0.000002,0.724727,0.574822|H,0.000006,1.183205,1.580466|C, -0.000002,-0.724727,0.574822|H,-0.000006,-1.183205,1.580466|C,-0.00000 2,-1.503192,-0.509812|H,0.000001,-1.106332,-1.533104|H,-0.000006,-2.59 8485,-0.437424||Version=EM64W-G09RevD.01|State=1-A|HF=0.0487972|RMSD=3 .483e-009|RMSF=3.214e-005|Dipole=0.,0.,-0.0162455|PG=C02 [X(C4H6)]||@ ONE OF THE BENEFITS OF A COLLEGE EDUCATION IS TO SHOW THE BOY ITS LITTLE AVAIL EMERSON IN 'CULTURE' Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 05 02:47:36 2013.