Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3296. 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 14-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ylc11\Desktop\PHysical computational\2\3\cis butadiene opt imised am1 ylc.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 1.50417 -0.50727 -0.03568 C 0.72344 0.57241 0.04663 H 2.59726 -0.44106 0.03935 H 1.11005 -1.52071 -0.18613 C -0.72344 0.57242 -0.0466 H 1.17471 1.57084 0.1905 C -1.50418 -0.50726 0.03567 H -1.17469 1.57085 -0.19049 H -2.59725 -0.44107 -0.03962 H -1.11008 -1.52068 0.18632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3349 estimate D2E/DX2 ! ! R2 R(1,3) 1.0977 estimate D2E/DX2 ! ! R3 R(1,4) 1.0977 estimate D2E/DX2 ! ! R4 R(2,5) 1.4499 estimate D2E/DX2 ! ! R5 R(2,6) 1.1051 estimate D2E/DX2 ! ! R6 R(5,7) 1.3349 estimate D2E/DX2 ! ! R7 R(5,8) 1.1051 estimate D2E/DX2 ! ! R8 R(7,9) 1.0977 estimate D2E/DX2 ! ! R9 R(7,10) 1.0977 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.9659 estimate D2E/DX2 ! ! A2 A(2,1,4) 123.0351 estimate D2E/DX2 ! ! A3 A(3,1,4) 114.9986 estimate D2E/DX2 ! ! A4 A(1,2,5) 125.4279 estimate D2E/DX2 ! ! A5 A(1,2,6) 119.9962 estimate D2E/DX2 ! ! A6 A(5,2,6) 114.5744 estimate D2E/DX2 ! ! A7 A(2,5,7) 125.428 estimate D2E/DX2 ! ! A8 A(2,5,8) 114.5745 estimate D2E/DX2 ! ! A9 A(7,5,8) 119.9961 estimate D2E/DX2 ! ! A10 A(5,7,9) 121.966 estimate D2E/DX2 ! ! A11 A(5,7,10) 123.0351 estimate D2E/DX2 ! ! A12 A(9,7,10) 114.9985 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 179.7844 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 0.2502 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 0.0347 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -179.4995 estimate D2E/DX2 ! ! D5 D(1,2,5,7) 13.9748 estimate D2E/DX2 ! ! D6 D(1,2,5,8) -166.4652 estimate D2E/DX2 ! ! D7 D(6,2,5,7) -166.4687 estimate D2E/DX2 ! ! D8 D(6,2,5,8) 13.0913 estimate D2E/DX2 ! ! D9 D(2,5,7,9) 179.8005 estimate D2E/DX2 ! ! D10 D(2,5,7,10) 0.0505 estimate D2E/DX2 ! ! D11 D(8,5,7,9) 0.2625 estimate D2E/DX2 ! ! D12 D(8,5,7,10) -179.4875 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 1.504173 -0.507267 -0.035683 2 6 0 0.723443 0.572411 0.046632 3 1 0 2.597263 -0.441057 0.039351 4 1 0 1.110046 -1.520706 -0.186131 5 6 0 -0.723437 0.572418 -0.046603 6 1 0 1.174706 1.570844 0.190501 7 6 0 -1.504178 -0.507260 0.035666 8 1 0 -1.174690 1.570854 -0.190492 9 1 0 -2.597252 -0.441071 -0.039623 10 1 0 -1.110075 -1.520678 0.186322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334923 0.000000 3 H 1.097661 2.130346 0.000000 4 H 1.097738 2.141210 1.851567 0.000000 5 C 2.475497 1.449881 3.472977 2.786090 0.000000 6 H 2.116188 1.105082 2.468656 3.115079 2.157781 7 C 3.009197 2.475501 4.101977 2.812550 1.334927 8 H 3.393945 2.157783 4.281150 3.844188 1.105083 9 H 4.101961 3.472982 5.195116 3.864083 2.130350 10 H 2.812576 2.786095 3.864135 2.251146 2.141213 6 7 8 9 10 6 H 0.000000 7 C 3.393952 0.000000 8 H 2.380088 2.116192 0.000000 9 H 4.281171 1.097661 2.468661 0.000000 10 H 3.844184 1.097739 3.115082 1.851566 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 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 1.504173 -0.507267 -0.035683 2 6 0 0.723443 0.572411 0.046632 3 1 0 2.597263 -0.441057 0.039351 4 1 0 1.110046 -1.520706 -0.186131 5 6 0 -0.723437 0.572418 -0.046603 6 1 0 1.174706 1.570844 0.190501 7 6 0 -1.504178 -0.507260 0.035666 8 1 0 -1.174690 1.570854 -0.190492 9 1 0 -2.597252 -0.441071 -0.039623 10 1 0 -1.110075 -1.520678 0.186322 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8115657 5.8797151 4.6035587 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0079838835 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= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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. SCF Done: E(RAM1) = 0.487853414007E-01 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 1.0036 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.32748 -1.12529 -0.88743 -0.70175 -0.61902 Alpha occ. eigenvalues -- -0.55060 -0.51613 -0.45257 -0.43705 -0.43599 Alpha occ. eigenvalues -- -0.34455 Alpha virt. eigenvalues -- 0.01796 0.08357 0.14490 0.14594 0.15715 Alpha virt. eigenvalues -- 0.16974 0.18688 0.18992 0.20824 0.21069 Alpha virt. eigenvalues -- 0.21956 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.208329 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.136753 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.887342 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.887839 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.136754 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.879736 7 C 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 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 C 0.000000 0.000000 0.000000 0.000000 3 H 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 C 4.208331 0.000000 0.000000 0.000000 8 H 0.000000 0.879735 0.000000 0.000000 9 H 0.000000 0.000000 0.887342 0.000000 10 H 0.000000 0.000000 0.000000 0.887839 Mulliken charges: 1 1 C -0.208329 2 C -0.136753 3 H 0.112658 4 H 0.112161 5 C -0.136754 6 H 0.120264 7 C -0.208331 8 H 0.120265 9 H 0.112658 10 H 0.112161 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016490 2 C -0.016490 5 C -0.016489 7 C 0.016488 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0355 Z= 0.0000 Tot= 0.0355 N-N= 7.000798388350D+01 E-N=-1.117238293332D+02 KE=-1.339885057186D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000006172 -0.000003702 -0.000007096 2 6 0.000016298 -0.000008192 0.000002568 3 1 -0.000001128 0.000003998 0.000006249 4 1 -0.000005713 0.000002056 -0.000000268 5 6 -0.000020155 -0.000013378 -0.000000404 6 1 0.000003292 0.000006771 -0.000000746 7 6 -0.000003490 0.000000063 0.000008039 8 1 -0.000002476 0.000005462 -0.000002873 9 1 0.000001177 0.000004970 -0.000000442 10 1 0.000006023 0.000001951 -0.000005027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020155 RMS 0.000006807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018928 RMS 0.000004907 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 --- 0.01429 0.02226 0.02226 0.02950 0.02950 Eigenvalues --- 0.02950 0.02950 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.33126 0.33126 0.33933 0.33933 0.33942 Eigenvalues --- 0.33942 0.38261 0.58357 0.58358 RFO step: Lambda= 0.00000000D+00 EMin= 1.42892630D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006536 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52264 0.00000 0.00000 0.00000 0.00000 2.52264 R2 2.07428 0.00000 0.00000 0.00000 0.00000 2.07428 R3 2.07442 0.00000 0.00000 0.00000 0.00000 2.07443 R4 2.73988 0.00002 0.00000 0.00005 0.00005 2.73993 R5 2.08830 0.00001 0.00000 0.00002 0.00002 2.08832 R6 2.52265 -0.00001 0.00000 -0.00001 -0.00001 2.52263 R7 2.08830 0.00001 0.00000 0.00002 0.00002 2.08832 R8 2.07428 0.00000 0.00000 0.00000 0.00000 2.07428 R9 2.07443 0.00000 0.00000 0.00000 0.00000 2.07442 A1 2.12871 0.00000 0.00000 -0.00001 -0.00001 2.12869 A2 2.14737 -0.00001 0.00000 -0.00003 -0.00003 2.14734 A3 2.00710 0.00001 0.00000 0.00005 0.00005 2.00715 A4 2.18913 0.00000 0.00000 0.00000 0.00000 2.18913 A5 2.09433 0.00000 0.00000 0.00000 0.00000 2.09433 A6 1.99970 0.00000 0.00000 0.00000 0.00000 1.99970 A7 2.18913 0.00000 0.00000 0.00000 0.00000 2.18913 A8 1.99970 0.00000 0.00000 0.00000 0.00000 1.99970 A9 2.09433 0.00000 0.00000 0.00000 0.00000 2.09433 A10 2.12871 0.00000 0.00000 -0.00002 -0.00002 2.12869 A11 2.14737 -0.00001 0.00000 -0.00003 -0.00003 2.14734 A12 2.00710 0.00001 0.00000 0.00005 0.00005 2.00715 D1 3.13783 0.00001 0.00000 0.00019 0.00019 3.13802 D2 0.00437 0.00000 0.00000 0.00015 0.00015 0.00452 D3 0.00061 0.00000 0.00000 0.00003 0.00003 0.00063 D4 -3.13286 0.00000 0.00000 -0.00002 -0.00002 -3.13287 D5 0.24391 0.00000 0.00000 0.00000 0.00000 0.24391 D6 -2.90536 0.00000 0.00000 -0.00002 -0.00002 -2.90539 D7 -2.90543 0.00000 0.00000 0.00004 0.00004 -2.90539 D8 0.22849 0.00000 0.00000 0.00002 0.00002 0.22850 D9 3.13811 0.00000 0.00000 -0.00002 -0.00002 3.13809 D10 0.00088 0.00000 0.00000 -0.00016 -0.00016 0.00072 D11 0.00458 0.00000 0.00000 0.00001 0.00001 0.00459 D12 -3.13265 0.00000 0.00000 -0.00014 -0.00014 -3.13279 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000226 0.001800 YES RMS Displacement 0.000065 0.001200 YES Predicted change in Energy=-2.840386D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3349 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0977 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0977 -DE/DX = 0.0 ! ! R4 R(2,5) 1.4499 -DE/DX = 0.0 ! ! R5 R(2,6) 1.1051 -DE/DX = 0.0 ! ! R6 R(5,7) 1.3349 -DE/DX = 0.0 ! ! R7 R(5,8) 1.1051 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0977 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0977 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.9659 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.0351 -DE/DX = 0.0 ! ! A3 A(3,1,4) 114.9986 -DE/DX = 0.0 ! ! A4 A(1,2,5) 125.4279 -DE/DX = 0.0 ! ! A5 A(1,2,6) 119.9962 -DE/DX = 0.0 ! ! A6 A(5,2,6) 114.5744 -DE/DX = 0.0 ! ! A7 A(2,5,7) 125.428 -DE/DX = 0.0 ! ! A8 A(2,5,8) 114.5745 -DE/DX = 0.0 ! ! A9 A(7,5,8) 119.9961 -DE/DX = 0.0 ! ! A10 A(5,7,9) 121.966 -DE/DX = 0.0 ! ! A11 A(5,7,10) 123.0351 -DE/DX = 0.0 ! ! A12 A(9,7,10) 114.9985 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 179.7844 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.2502 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 0.0347 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -179.4995 -DE/DX = 0.0 ! ! D5 D(1,2,5,7) 13.9748 -DE/DX = 0.0 ! ! D6 D(1,2,5,8) -166.4652 -DE/DX = 0.0 ! ! D7 D(6,2,5,7) -166.4687 -DE/DX = 0.0 ! ! D8 D(6,2,5,8) 13.0913 -DE/DX = 0.0 ! ! D9 D(2,5,7,9) 179.8005 -DE/DX = 0.0 ! ! D10 D(2,5,7,10) 0.0505 -DE/DX = 0.0 ! ! D11 D(8,5,7,9) 0.2625 -DE/DX = 0.0 ! ! D12 D(8,5,7,10) -179.4875 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.504173 -0.507267 -0.035683 2 6 0 0.723443 0.572411 0.046632 3 1 0 2.597263 -0.441057 0.039351 4 1 0 1.110046 -1.520706 -0.186131 5 6 0 -0.723437 0.572418 -0.046603 6 1 0 1.174706 1.570844 0.190501 7 6 0 -1.504178 -0.507260 0.035666 8 1 0 -1.174690 1.570854 -0.190492 9 1 0 -2.597252 -0.441071 -0.039623 10 1 0 -1.110075 -1.520678 0.186322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334923 0.000000 3 H 1.097661 2.130346 0.000000 4 H 1.097738 2.141210 1.851567 0.000000 5 C 2.475497 1.449881 3.472977 2.786090 0.000000 6 H 2.116188 1.105082 2.468656 3.115079 2.157781 7 C 3.009197 2.475501 4.101977 2.812550 1.334927 8 H 3.393945 2.157783 4.281150 3.844188 1.105083 9 H 4.101961 3.472982 5.195116 3.864083 2.130350 10 H 2.812576 2.786095 3.864135 2.251146 2.141213 6 7 8 9 10 6 H 0.000000 7 C 3.393952 0.000000 8 H 2.380088 2.116192 0.000000 9 H 4.281171 1.097661 2.468661 0.000000 10 H 3.844184 1.097739 3.115082 1.851566 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 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 1.504173 -0.507267 -0.035683 2 6 0 0.723443 0.572411 0.046632 3 1 0 2.597263 -0.441057 0.039351 4 1 0 1.110046 -1.520706 -0.186131 5 6 0 -0.723437 0.572418 -0.046603 6 1 0 1.174706 1.570844 0.190501 7 6 0 -1.504178 -0.507260 0.035666 8 1 0 -1.174690 1.570854 -0.190492 9 1 0 -2.597252 -0.441071 -0.039623 10 1 0 -1.110075 -1.520678 0.186322 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8115657 5.8797151 4.6035587 1|1| IMPERIAL COLLEGE-CHWS-139|FOpt|RAM1|ZDO|C4H6|YLC11|14-Mar-2014|0| |# opt am1 geom=connectivity||Title Card Required||0,1|C,1.50417312,-0 .50726704,-0.035683|C,0.72344305,0.57241105,0.046632|H,2.5972632,-0.44 105703,0.039351|H,1.11004608,-1.52070612,-0.18613101|C,-0.72343705,0.5 7241804,-0.046603|H,1.17470609,1.57084412,0.19050101|C,-1.50417812,-0. 50726004,0.035666|H,-1.17469009,1.57085412,-0.19049201|H,-2.5972522,-0 .44107103,-0.039623|H,-1.11007509,-1.52067812,0.18632201||Version=EM64 W-G09RevD.01|State=1-A|HF=0.0487853|RMSD=2.675e-009|RMSF=6.807e-006|Di pole=0.0000014,-0.01395,-0.0000135|PG=C01 [X(C4H6)]||@ SCIENCE SANS CONSCIENCE N'EST QUE RUINE DE L'AME. -- RABELAIS Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 14 14:20:25 2014.