Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5148. 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 17-Dec-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\i)\cis butadiene_opt_AM1.chk Default route: MaxDisk=10GB --------------------------------------------------- # opt am1 geom=connectivity integral=grid=ultrafine --------------------------------------------------- 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=1,75=-5/1,2,3; 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=1,75=-5,135=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. -1.52722 -0.49908 H 0. -1.14785 -1.50299 H 0. -2.59514 -0.39774 C 0. -0.73925 0.55984 H 0. -1.18921 1.53614 C 0. 0.73925 0.55984 H 0. 1.18921 1.53614 C 0. 1.52722 -0.49908 H 0. 1.14785 -1.50299 H 0. 2.59514 -0.39774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0732 estimate D2E/DX2 ! ! R2 R(1,3) 1.0727 estimate D2E/DX2 ! ! R3 R(1,4) 1.3199 estimate D2E/DX2 ! ! R4 R(4,5) 1.075 estimate D2E/DX2 ! ! R5 R(4,6) 1.4785 estimate D2E/DX2 ! ! R6 R(6,7) 1.075 estimate D2E/DX2 ! ! R7 R(6,8) 1.3199 estimate D2E/DX2 ! ! R8 R(8,9) 1.0732 estimate D2E/DX2 ! ! R9 R(8,10) 1.0727 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.1221 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.6447 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.2333 estimate D2E/DX2 ! ! A4 A(1,4,5) 118.6017 estimate D2E/DX2 ! ! A5 A(1,4,6) 126.6541 estimate D2E/DX2 ! ! A6 A(5,4,6) 114.7442 estimate D2E/DX2 ! ! A7 A(4,6,7) 114.7442 estimate D2E/DX2 ! ! A8 A(4,6,8) 126.6541 estimate D2E/DX2 ! ! A9 A(7,6,8) 118.6017 estimate D2E/DX2 ! ! A10 A(6,8,9) 122.6447 estimate D2E/DX2 ! ! A11 A(6,8,10) 121.2333 estimate D2E/DX2 ! ! A12 A(9,8,10) 116.1221 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 180.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 0.0 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 0.0 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 180.0 estimate D2E/DX2 ! ! D9 D(4,6,8,9) 0.0 estimate D2E/DX2 ! ! D10 D(4,6,8,10) 180.0 estimate D2E/DX2 ! ! D11 D(7,6,8,9) 180.0 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 0.000000 -1.527222 -0.499075 2 1 0 0.000000 -1.147851 -1.502985 3 1 0 0.000000 -2.595138 -0.397736 4 6 0 0.000000 -0.739251 0.559839 5 1 0 0.000000 -1.189213 1.536141 6 6 0 0.000000 0.739251 0.559839 7 1 0 0.000000 1.189213 1.536141 8 6 0 0.000000 1.527222 -0.499075 9 1 0 0.000000 1.147851 -1.502985 10 1 0 0.000000 2.595138 -0.397736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073200 0.000000 3 H 1.072713 1.821048 0.000000 4 C 1.319923 2.102902 2.088364 0.000000 5 H 2.063094 3.039408 2.390922 1.075003 0.000000 6 C 2.501639 2.795782 3.469164 1.478502 2.161514 7 H 3.394279 3.833818 4.249846 2.161514 2.378426 8 C 3.054444 2.857246 4.123605 2.501639 3.394279 9 H 2.857246 2.295702 3.902761 2.795782 3.833818 10 H 4.123605 3.902761 5.190275 3.469164 4.249846 6 7 8 9 10 6 C 0.000000 7 H 1.075003 0.000000 8 C 1.319923 2.063094 0.000000 9 H 2.102902 3.039408 1.073200 0.000000 10 H 2.088364 2.390922 1.072713 1.821048 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 1.527222 -0.499075 2 1 0 0.000000 1.147851 -1.502985 3 1 0 0.000000 2.595138 -0.397736 4 6 0 0.000000 0.739251 0.559839 5 1 0 0.000000 1.189213 1.536141 6 6 0 0.000000 -0.739251 0.559839 7 1 0 0.000000 -1.189213 1.536141 8 6 0 0.000000 -1.527222 -0.499075 9 1 0 0.000000 -1.147851 -1.502985 10 1 0 0.000000 -2.595138 -0.397736 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8601377 5.7315582 4.5409551 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. 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. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.1800711972 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= 1.00D+00 NBF= 9 2 2 9 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 9 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (B2) (A1) (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. 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= 10 J= 5 Cut=1.00D-07 Err=1.28D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.535216928298E-01 A.U. after 11 cycles NFock= 10 Conv=0.26D-08 -V/T= 1.0040 ********************************************************************** 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 -- -1.33368 -1.14689 -0.88921 -0.70991 -0.62614 Alpha occ. eigenvalues -- -0.55167 -0.52351 -0.45330 -0.44283 -0.43789 Alpha occ. eigenvalues -- -0.35083 Alpha virt. eigenvalues -- 0.01977 0.08393 0.14267 0.15094 0.16305 Alpha virt. eigenvalues -- 0.17545 0.19029 0.19313 0.21007 0.21153 Alpha virt. eigenvalues -- 0.21961 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.204365 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.890074 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.888300 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.133301 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.883960 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.133301 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 0.883960 0.000000 0.000000 0.000000 8 C 0.000000 4.204365 0.000000 0.000000 9 H 0.000000 0.000000 0.890074 0.000000 10 H 0.000000 0.000000 0.000000 0.888300 Mulliken charges: 1 1 C -0.204365 2 H 0.109926 3 H 0.111700 4 C -0.133301 5 H 0.116040 6 C -0.133301 7 H 0.116040 8 C -0.204365 9 H 0.109926 10 H 0.111700 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017261 4 C -0.017261 6 C -0.017261 8 C 0.017261 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0238 Tot= 0.0238 N-N= 7.018007119722D+01 E-N=-1.118565044244D+02 KE=-1.346486394954D+01 Symmetry A1 KE=-6.896744800368D+00 Symmetry A2 KE=-6.361026881408D-01 Symmetry B1 KE=-7.782125899439D-01 Symmetry B2 KE=-5.153803871090D+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 0.000000000 0.003457330 -0.004824548 2 1 0.000000000 0.005227146 -0.018425516 3 1 0.000000000 -0.019601069 0.000027769 4 6 0.000000000 0.040803338 0.001626153 5 1 0.000000000 -0.005562499 0.021596141 6 6 0.000000000 -0.040803338 0.001626153 7 1 0.000000000 0.005562499 0.021596141 8 6 0.000000000 -0.003457330 -0.004824548 9 1 0.000000000 -0.005227146 -0.018425516 10 1 0.000000000 0.019601069 0.000027769 ------------------------------------------------------------------- Cartesian Forces: Max 0.040803338 RMS 0.014026514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025147200 RMS 0.011679610 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01050 0.02135 0.02135 0.03148 0.03148 Eigenvalues --- 0.03148 0.03148 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.34742 0.36605 0.36605 0.36829 0.36829 Eigenvalues --- 0.36889 0.36889 0.61950 0.61950 RFO step: Lambda=-1.10900693D-02 EMin= 1.05032450D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05239345 RMS(Int)= 0.00042102 Iteration 2 RMS(Cart)= 0.00116958 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.32D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02805 0.01908 0.00000 0.05030 0.05030 2.07836 R2 2.02713 0.01952 0.00000 0.05136 0.05136 2.07849 R3 2.49429 0.02515 0.00000 0.03988 0.03988 2.53417 R4 2.03146 0.02194 0.00000 0.05818 0.05818 2.08964 R5 2.79396 -0.02432 0.00000 -0.06785 -0.06785 2.72612 R6 2.03146 0.02194 0.00000 0.05818 0.05818 2.08964 R7 2.49429 0.02515 0.00000 0.03988 0.03988 2.53417 R8 2.02805 0.01908 0.00000 0.05030 0.05030 2.07836 R9 2.02713 0.01952 0.00000 0.05136 0.05136 2.07849 A1 2.02671 -0.00233 0.00000 -0.01362 -0.01362 2.01309 A2 2.14055 0.00096 0.00000 0.00563 0.00563 2.14618 A3 2.11592 0.00137 0.00000 0.00799 0.00799 2.12391 A4 2.06999 0.00708 0.00000 0.03678 0.03678 2.10677 A5 2.21053 -0.00606 0.00000 -0.02622 -0.02622 2.18431 A6 2.00266 -0.00102 0.00000 -0.01056 -0.01056 1.99210 A7 2.00266 -0.00102 0.00000 -0.01056 -0.01056 1.99210 A8 2.21053 -0.00606 0.00000 -0.02622 -0.02622 2.18431 A9 2.06999 0.00708 0.00000 0.03678 0.03678 2.10677 A10 2.14055 0.00096 0.00000 0.00563 0.00563 2.14618 A11 2.11592 0.00137 0.00000 0.00799 0.00799 2.12391 A12 2.02671 -0.00233 0.00000 -0.01362 -0.01362 2.01309 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 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 0.025147 0.000450 NO RMS Force 0.011680 0.000300 NO Maximum Displacement 0.121597 0.001800 NO RMS Displacement 0.053233 0.001200 NO Predicted change in Energy=-5.710040D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.493388 -0.510329 2 1 0 0.000000 -1.083505 -1.530915 3 1 0 0.000000 -2.591274 -0.443937 4 6 0 0.000000 -0.721299 0.586134 5 1 0 0.000000 -1.173513 1.595230 6 6 0 0.000000 0.721299 0.586134 7 1 0 0.000000 1.173513 1.595230 8 6 0 0.000000 1.493388 -0.510329 9 1 0 0.000000 1.083505 -1.530915 10 1 0 0.000000 2.591274 -0.443937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099819 0.000000 3 H 1.099892 1.858733 0.000000 4 C 1.341026 2.147811 2.134913 0.000000 5 H 2.129718 3.127441 2.483596 1.105791 0.000000 6 C 2.471248 2.781944 3.469032 1.442598 2.146762 7 H 3.397902 3.855764 4.281568 2.146762 2.347026 8 C 2.986775 2.771637 4.085201 2.471248 3.397902 9 H 2.771637 2.167009 3.832169 2.781944 3.855764 10 H 4.085201 3.832169 5.182548 3.469032 4.281568 6 7 8 9 10 6 C 0.000000 7 H 1.105791 0.000000 8 C 1.341026 2.129718 0.000000 9 H 2.147811 3.127441 1.099819 0.000000 10 H 2.134913 2.483596 1.099892 1.858733 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 1.493388 -0.515343 2 1 0 0.000000 1.083505 -1.535929 3 1 0 0.000000 2.591274 -0.448951 4 6 0 0.000000 0.721299 0.581120 5 1 0 0.000000 1.173513 1.590216 6 6 0 0.000000 -0.721299 0.581120 7 1 0 0.000000 -1.173513 1.590216 8 6 0 0.000000 -1.493388 -0.515343 9 1 0 0.000000 -1.083505 -1.535929 10 1 0 0.000000 -2.591274 -0.448951 --------------------------------------------------------------------- Rotational constants (GHZ): 20.4393127 5.9675302 4.6189625 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. 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. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0274672560 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= 1.00D+00 NBF= 9 2 2 9 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 9 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\i)\cis butadiene_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. 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= 10 J= 3 Cut=1.00D-07 Err=5.07D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.490357359199E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-08 -V/T= 1.0037 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 0.000000000 0.001979810 0.006416424 2 1 0.000000000 -0.001089204 0.001713145 3 1 0.000000000 0.001819761 -0.000456628 4 6 0.000000000 -0.009184506 -0.006244615 5 1 0.000000000 -0.001518941 -0.001428326 6 6 0.000000000 0.009184506 -0.006244615 7 1 0.000000000 0.001518941 -0.001428326 8 6 0.000000000 -0.001979810 0.006416424 9 1 0.000000000 0.001089204 0.001713145 10 1 0.000000000 -0.001819761 -0.000456628 ------------------------------------------------------------------- Cartesian Forces: Max 0.009184506 RMS 0.003468228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007993080 RMS 0.002680302 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.49D-03 DEPred=-5.71D-03 R= 7.86D-01 TightC=F SS= 1.41D+00 RLast= 1.73D-01 DXNew= 5.0454D-01 5.1750D-01 Trust test= 7.86D-01 RLast= 1.73D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01050 0.02162 0.02162 0.03148 0.03148 Eigenvalues --- 0.03148 0.03148 0.15928 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16357 0.22000 0.22444 Eigenvalues --- 0.34548 0.36558 0.36605 0.36829 0.36861 Eigenvalues --- 0.36889 0.39393 0.61950 0.68376 RFO step: Lambda=-1.71627678D-04 EMin= 1.05032450D-02 Quartic linear search produced a step of -0.15631. Iteration 1 RMS(Cart)= 0.01595143 RMS(Int)= 0.00004217 Iteration 2 RMS(Cart)= 0.00007104 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.20D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07836 -0.00200 -0.00786 0.00410 -0.00376 2.07460 R2 2.07849 -0.00184 -0.00803 0.00464 -0.00339 2.07510 R3 2.53417 -0.00783 -0.00623 -0.00380 -0.01003 2.52414 R4 2.08964 -0.00068 -0.00909 0.00846 -0.00064 2.08900 R5 2.72612 0.00799 0.01061 0.00770 0.01831 2.74442 R6 2.08964 -0.00068 -0.00909 0.00846 -0.00064 2.08900 R7 2.53417 -0.00783 -0.00623 -0.00380 -0.01003 2.52414 R8 2.07836 -0.00200 -0.00786 0.00410 -0.00376 2.07460 R9 2.07849 -0.00184 -0.00803 0.00464 -0.00339 2.07510 A1 2.01309 -0.00050 0.00213 -0.00497 -0.00285 2.01025 A2 2.14618 0.00028 -0.00088 0.00243 0.00155 2.14773 A3 2.12391 0.00022 -0.00125 0.00255 0.00130 2.12521 A4 2.10677 -0.00325 -0.00575 -0.00906 -0.01481 2.09197 A5 2.18431 0.00238 0.00410 0.00461 0.00871 2.19302 A6 1.99210 0.00087 0.00165 0.00445 0.00610 1.99820 A7 1.99210 0.00087 0.00165 0.00445 0.00610 1.99820 A8 2.18431 0.00238 0.00410 0.00461 0.00871 2.19302 A9 2.10677 -0.00325 -0.00575 -0.00906 -0.01481 2.09197 A10 2.14618 0.00028 -0.00088 0.00243 0.00155 2.14773 A11 2.12391 0.00022 -0.00125 0.00255 0.00130 2.12521 A12 2.01309 -0.00050 0.00213 -0.00497 -0.00285 2.01025 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 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 0.007993 0.000450 NO RMS Force 0.002680 0.000300 NO Maximum Displacement 0.042475 0.001800 NO RMS Displacement 0.015913 0.001200 NO Predicted change in Energy=-2.388160D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.504655 -0.506424 2 1 0 0.000000 -1.105981 -1.529306 3 1 0 0.000000 -2.600230 -0.432023 4 6 0 0.000000 -0.726144 0.578962 5 1 0 0.000000 -1.184364 1.584974 6 6 0 0.000000 0.726144 0.578962 7 1 0 0.000000 1.184364 1.584974 8 6 0 0.000000 1.504655 -0.506424 9 1 0 0.000000 1.105981 -1.529306 10 1 0 0.000000 2.600230 -0.432023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097828 0.000000 3 H 1.098098 1.853863 0.000000 4 C 1.335718 2.142211 2.129387 0.000000 5 H 2.115782 3.115266 2.464336 1.105454 0.000000 6 C 2.480832 2.793111 3.476615 1.452287 2.159190 7 H 3.406578 3.865801 4.288523 2.159190 2.368728 8 C 3.009311 2.803874 4.105559 2.480832 3.406578 9 H 2.803874 2.211962 3.865233 2.793111 3.865801 10 H 4.105559 3.865233 5.200459 3.476615 4.288523 6 7 8 9 10 6 C 0.000000 7 H 1.105454 0.000000 8 C 1.335718 2.115782 0.000000 9 H 2.142211 3.115266 1.097828 0.000000 10 H 2.129387 2.464336 1.098098 1.853863 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 1.504655 -0.510349 2 1 0 0.000000 1.105981 -1.533230 3 1 0 0.000000 2.600230 -0.435948 4 6 0 0.000000 0.726144 0.575037 5 1 0 0.000000 1.184364 1.581050 6 6 0 0.000000 -0.726144 0.575037 7 1 0 0.000000 -1.184364 1.581050 8 6 0 0.000000 -1.504655 -0.510349 9 1 0 0.000000 -1.105981 -1.533230 10 1 0 0.000000 -2.600230 -0.435948 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7667278 5.8825433 4.5840344 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. 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. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.9808520679 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= 1.00D+00 NBF= 9 2 2 9 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 9 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\i)\cis butadiene_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) Virtual (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. 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= 10 J= 1 Cut=1.00D-07 Err=8.92D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.488087234323E-01 A.U. after 9 cycles NFock= 8 Conv=0.55D-08 -V/T= 1.0036 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 0.000000000 0.000759944 0.001058536 2 1 0.000000000 -0.000306718 0.000134539 3 1 0.000000000 0.000294916 -0.000309248 4 6 0.000000000 0.001951299 -0.000639497 5 1 0.000000000 0.000155458 -0.000244330 6 6 0.000000000 -0.001951299 -0.000639497 7 1 0.000000000 -0.000155458 -0.000244330 8 6 0.000000000 -0.000759944 0.001058536 9 1 0.000000000 0.000306718 0.000134539 10 1 0.000000000 -0.000294916 -0.000309248 ------------------------------------------------------------------- Cartesian Forces: Max 0.001951299 RMS 0.000647724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002854899 RMS 0.000598601 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.27D-04 DEPred=-2.39D-04 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 3.57D-02 DXNew= 8.4853D-01 1.0722D-01 Trust test= 9.51D-01 RLast= 3.57D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01050 0.02150 0.02150 0.03148 0.03148 Eigenvalues --- 0.03148 0.03148 0.15276 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16392 0.22000 0.22385 Eigenvalues --- 0.36027 0.36605 0.36621 0.36829 0.36862 Eigenvalues --- 0.36889 0.46440 0.61603 0.61950 RFO step: Lambda=-2.65540148D-05 EMin= 1.05032450D-02 Quartic linear search produced a step of -0.05652. Iteration 1 RMS(Cart)= 0.00251681 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.35D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07460 -0.00024 0.00021 -0.00103 -0.00081 2.07378 R2 2.07510 -0.00032 0.00019 -0.00118 -0.00098 2.07412 R3 2.52414 -0.00115 0.00057 -0.00298 -0.00241 2.52173 R4 2.08900 -0.00029 0.00004 -0.00075 -0.00072 2.08829 R5 2.74442 -0.00285 -0.00103 -0.00544 -0.00648 2.73795 R6 2.08900 -0.00029 0.00004 -0.00075 -0.00072 2.08829 R7 2.52414 -0.00115 0.00057 -0.00298 -0.00241 2.52173 R8 2.07460 -0.00024 0.00021 -0.00103 -0.00081 2.07378 R9 2.07510 -0.00032 0.00019 -0.00118 -0.00098 2.07412 A1 2.01025 -0.00036 0.00016 -0.00250 -0.00234 2.00790 A2 2.14773 0.00013 -0.00009 0.00095 0.00086 2.14859 A3 2.12521 0.00024 -0.00007 0.00155 0.00148 2.12669 A4 2.09197 0.00014 0.00084 -0.00115 -0.00032 2.09165 A5 2.19302 -0.00020 -0.00049 0.00022 -0.00027 2.19275 A6 1.99820 0.00006 -0.00034 0.00093 0.00059 1.99879 A7 1.99820 0.00006 -0.00034 0.00093 0.00059 1.99879 A8 2.19302 -0.00020 -0.00049 0.00022 -0.00027 2.19275 A9 2.09197 0.00014 0.00084 -0.00115 -0.00032 2.09165 A10 2.14773 0.00013 -0.00009 0.00095 0.00086 2.14859 A11 2.12521 0.00024 -0.00007 0.00155 0.00148 2.12669 A12 2.01025 -0.00036 0.00016 -0.00250 -0.00234 2.00790 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 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 0.002855 0.000450 NO RMS Force 0.000599 0.000300 NO Maximum Displacement 0.005939 0.001800 NO RMS Displacement 0.002517 0.001200 NO Predicted change in Energy=-1.409128D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.501904 -0.505613 2 1 0 0.000000 -1.103994 -1.528330 3 1 0 0.000000 -2.597087 -0.433162 4 6 0 0.000000 -0.724430 0.578945 5 1 0 0.000000 -1.183084 1.584342 6 6 0 0.000000 0.724430 0.578945 7 1 0 0.000000 1.183084 1.584342 8 6 0 0.000000 1.501904 -0.505613 9 1 0 0.000000 1.103994 -1.528330 10 1 0 0.000000 2.597087 -0.433162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097398 0.000000 3 H 1.097577 1.851680 0.000000 4 C 1.334440 2.141185 2.128662 0.000000 5 H 2.114133 3.113677 2.463681 1.105074 0.000000 6 C 2.476455 2.789935 3.472295 1.448860 2.156255 7 H 3.402510 3.862571 4.284859 2.156255 2.366169 8 C 3.003808 2.799403 4.099631 2.476455 3.402510 9 H 2.799403 2.207988 3.859714 2.789935 3.862571 10 H 4.099631 3.859714 5.194173 3.472295 4.284859 6 7 8 9 10 6 C 0.000000 7 H 1.105074 0.000000 8 C 1.334440 2.114133 0.000000 9 H 2.141185 3.113677 1.097398 0.000000 10 H 2.128662 2.463681 1.097577 1.851680 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 1.501904 -0.509802 2 1 0 0.000000 1.103994 -1.532519 3 1 0 0.000000 2.597087 -0.437351 4 6 0 0.000000 0.724430 0.574755 5 1 0 0.000000 1.183084 1.580153 6 6 0 0.000000 -0.724430 0.574755 7 1 0 0.000000 -1.183084 1.580153 8 6 0 0.000000 -1.501904 -0.509802 9 1 0 0.000000 -1.103994 -1.532519 10 1 0 0.000000 -2.597087 -0.437351 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7913980 5.9035750 4.5980034 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. 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. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0258183116 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= 1.00D+00 NBF= 9 2 2 9 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 9 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\i)\cis butadiene_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. 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= 10 J= 5 Cut=1.00D-07 Err=5.41D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487999147513E-01 A.U. after 8 cycles NFock= 7 Conv=0.56D-08 -V/T= 1.0036 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 0.000000000 -0.000559936 -0.000497308 2 1 0.000000000 -0.000082164 -0.000215466 3 1 0.000000000 -0.000142245 -0.000153145 4 6 0.000000000 -0.000007904 0.000716502 5 1 0.000000000 -0.000086229 0.000149417 6 6 0.000000000 0.000007904 0.000716502 7 1 0.000000000 0.000086229 0.000149417 8 6 0.000000000 0.000559936 -0.000497308 9 1 0.000000000 0.000082164 -0.000215466 10 1 0.000000000 0.000142245 -0.000153145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000716502 RMS 0.000282950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001160747 RMS 0.000343161 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.81D-06 DEPred=-1.41D-05 R= 6.25D-01 TightC=F SS= 1.41D+00 RLast= 8.70D-03 DXNew= 8.4853D-01 2.6114D-02 Trust test= 6.25D-01 RLast= 8.70D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01050 0.02149 0.02149 0.03148 0.03148 Eigenvalues --- 0.03148 0.03148 0.13135 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16454 0.22000 0.22113 Eigenvalues --- 0.35922 0.36605 0.36826 0.36829 0.36889 Eigenvalues --- 0.37024 0.53598 0.61950 0.85376 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.38451534D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.72555 0.27445 Iteration 1 RMS(Cart)= 0.00144228 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.74D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07378 0.00017 0.00022 0.00007 0.00029 2.07408 R2 2.07412 0.00013 0.00027 -0.00007 0.00020 2.07432 R3 2.52173 0.00116 0.00066 0.00055 0.00121 2.52294 R4 2.08829 0.00017 0.00020 0.00009 0.00028 2.08857 R5 2.73795 0.00088 0.00178 -0.00065 0.00112 2.73907 R6 2.08829 0.00017 0.00020 0.00009 0.00028 2.08857 R7 2.52173 0.00116 0.00066 0.00055 0.00121 2.52294 R8 2.07378 0.00017 0.00022 0.00007 0.00029 2.07408 R9 2.07412 0.00013 0.00027 -0.00007 0.00020 2.07432 A1 2.00790 -0.00022 0.00064 -0.00179 -0.00115 2.00676 A2 2.14859 0.00010 -0.00024 0.00075 0.00051 2.14910 A3 2.12669 0.00012 -0.00041 0.00104 0.00063 2.12732 A4 2.09165 -0.00012 0.00009 -0.00042 -0.00033 2.09132 A5 2.19275 0.00020 0.00007 0.00050 0.00057 2.19332 A6 1.99879 -0.00008 -0.00016 -0.00008 -0.00024 1.99855 A7 1.99879 -0.00008 -0.00016 -0.00008 -0.00024 1.99855 A8 2.19275 0.00020 0.00007 0.00050 0.00057 2.19332 A9 2.09165 -0.00012 0.00009 -0.00042 -0.00033 2.09132 A10 2.14859 0.00010 -0.00024 0.00075 0.00051 2.14910 A11 2.12669 0.00012 -0.00041 0.00104 0.00063 2.12732 A12 2.00790 -0.00022 0.00064 -0.00179 -0.00115 2.00676 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 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 0.001161 0.000450 NO RMS Force 0.000343 0.000300 NO Maximum Displacement 0.004417 0.001800 NO RMS Displacement 0.001443 0.001200 NO Predicted change in Energy=-2.573655D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.503192 -0.505565 2 1 0 0.000000 -1.106332 -1.528857 3 1 0 0.000000 -2.598485 -0.433177 4 6 0 0.000000 -0.724727 0.579069 5 1 0 0.000000 -1.183205 1.584713 6 6 0 0.000000 0.724727 0.579069 7 1 0 0.000000 1.183205 1.584713 8 6 0 0.000000 1.503192 -0.505565 9 1 0 0.000000 1.106332 -1.528857 10 1 0 0.000000 2.598485 -0.433177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097553 0.000000 3 H 1.097683 1.851226 0.000000 4 C 1.335080 2.142189 2.129698 0.000000 5 H 2.114629 3.114519 2.464732 1.105225 0.000000 6 C 2.477913 2.792155 3.473958 1.449455 2.156739 7 H 3.403820 3.864751 4.286381 2.156739 2.366410 8 C 3.006383 2.802987 4.102316 2.477913 3.403820 9 H 2.802987 2.212663 3.863442 2.792155 3.864751 10 H 4.102316 3.863442 5.196971 3.473958 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 1.097553 0.000000 10 H 2.129698 2.464732 1.097683 1.851226 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 1.503192 -0.509812 2 1 0 0.000000 1.106332 -1.533104 3 1 0 0.000000 2.598485 -0.437424 4 6 0 0.000000 0.724727 0.574822 5 1 0 0.000000 1.183205 1.580466 6 6 0 0.000000 -0.724727 0.574822 7 1 0 0.000000 -1.183205 1.580466 8 6 0 0.000000 -1.503192 -0.509812 9 1 0 0.000000 -1.106332 -1.533104 10 1 0 0.000000 -2.598485 -0.437424 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7847228 5.8947029 4.5922940 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. 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. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0078994367 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= 1.00D+00 NBF= 9 2 2 9 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 9 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\i)\cis butadiene_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. 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= 10 J= 6 Cut=1.00D-07 Err=6.20D-06 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487972409194E-01 A.U. after 8 cycles NFock= 7 Conv=0.17D-08 -V/T= 1.0036 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 0.000000000 0.000042403 0.000083146 2 1 0.000000000 -0.000009032 -0.000052911 3 1 0.000000000 -0.000031864 -0.000040267 4 6 0.000000000 -0.000002084 -0.000013089 5 1 0.000000000 -0.000023163 0.000023121 6 6 0.000000000 0.000002084 -0.000013089 7 1 0.000000000 0.000023163 0.000023121 8 6 0.000000000 -0.000042403 0.000083146 9 1 0.000000000 0.000009032 -0.000052911 10 1 0.000000000 0.000031864 -0.000040267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083146 RMS 0.000032121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048283 RMS 0.000025736 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.67D-06 DEPred=-2.57D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.09D-03 DXNew= 8.4853D-01 9.2644D-03 Trust test= 1.04D+00 RLast= 3.09D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01050 0.02149 0.02149 0.03148 0.03148 Eigenvalues --- 0.03148 0.03148 0.11651 0.16000 0.16000 Eigenvalues --- 0.16000 0.16014 0.16448 0.22000 0.22768 Eigenvalues --- 0.36396 0.36605 0.36824 0.36829 0.36889 Eigenvalues --- 0.37693 0.53228 0.61950 0.86174 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.82698783D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09228 -0.06861 -0.02368 Iteration 1 RMS(Cart)= 0.00031136 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.30D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07408 0.00005 0.00001 0.00012 0.00013 2.07421 R2 2.07432 0.00003 0.00000 0.00008 0.00008 2.07440 R3 2.52294 0.00001 0.00005 -0.00006 0.00000 2.52293 R4 2.08857 0.00003 0.00001 0.00009 0.00010 2.08867 R5 2.73907 0.00002 -0.00005 0.00010 0.00005 2.73912 R6 2.08857 0.00003 0.00001 0.00009 0.00010 2.08867 R7 2.52294 0.00001 0.00005 -0.00006 0.00000 2.52293 R8 2.07408 0.00005 0.00001 0.00012 0.00013 2.07421 R9 2.07432 0.00003 0.00000 0.00008 0.00008 2.07440 A1 2.00676 -0.00005 -0.00016 -0.00025 -0.00041 2.00635 A2 2.14910 0.00001 0.00007 0.00003 0.00009 2.14920 A3 2.12732 0.00004 0.00009 0.00022 0.00032 2.12764 A4 2.09132 0.00001 -0.00004 0.00001 -0.00003 2.09129 A5 2.19332 -0.00004 0.00005 -0.00021 -0.00017 2.19315 A6 1.99855 0.00003 -0.00001 0.00021 0.00020 1.99875 A7 1.99855 0.00003 -0.00001 0.00021 0.00020 1.99875 A8 2.19332 -0.00004 0.00005 -0.00021 -0.00017 2.19315 A9 2.09132 0.00001 -0.00004 0.00001 -0.00003 2.09129 A10 2.14910 0.00001 0.00007 0.00003 0.00009 2.14920 A11 2.12732 0.00004 0.00009 0.00022 0.00032 2.12764 A12 2.00676 -0.00005 -0.00016 -0.00025 -0.00041 2.00635 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 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 0.000869 0.001800 YES RMS Displacement 0.000311 0.001200 YES Predicted change in Energy=-5.669157D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0976 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0977 -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) 123.1346 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8866 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.8238 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.6678 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.5084 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.5084 -DE/DX = 0.0 ! ! A8 A(4,6,8) 125.6678 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.8238 -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) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 180.0 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 0.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 180.0 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 0.0 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 180.0 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 180.0 -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 0.000000 -1.503192 -0.505565 2 1 0 0.000000 -1.106332 -1.528857 3 1 0 0.000000 -2.598485 -0.433177 4 6 0 0.000000 -0.724727 0.579069 5 1 0 0.000000 -1.183205 1.584713 6 6 0 0.000000 0.724727 0.579069 7 1 0 0.000000 1.183205 1.584713 8 6 0 0.000000 1.503192 -0.505565 9 1 0 0.000000 1.106332 -1.528857 10 1 0 0.000000 2.598485 -0.433177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097553 0.000000 3 H 1.097683 1.851226 0.000000 4 C 1.335080 2.142189 2.129698 0.000000 5 H 2.114629 3.114519 2.464732 1.105225 0.000000 6 C 2.477913 2.792155 3.473958 1.449455 2.156739 7 H 3.403820 3.864751 4.286381 2.156739 2.366410 8 C 3.006383 2.802987 4.102316 2.477913 3.403820 9 H 2.802987 2.212663 3.863442 2.792155 3.864751 10 H 4.102316 3.863442 5.196971 3.473958 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 1.097553 0.000000 10 H 2.129698 2.464732 1.097683 1.851226 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 1.503192 -0.509812 2 1 0 0.000000 1.106332 -1.533104 3 1 0 0.000000 2.598485 -0.437424 4 6 0 0.000000 0.724727 0.574822 5 1 0 0.000000 1.183205 1.580466 6 6 0 0.000000 -0.724727 0.574822 7 1 0 0.000000 -1.183205 1.580466 8 6 0 0.000000 -1.503192 -0.509812 9 1 0 0.000000 -1.106332 -1.533104 10 1 0 0.000000 -2.598485 -0.437424 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7847228 5.8947029 4.5922940 ********************************************************************** 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 -- -1.32735 -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 0.887994 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.887327 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 0.112006 3 H 0.112673 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= 7.000789943666D+01 E-N=-1.117220369401D+02 KE=-1.339914943289D+01 Symmetry A1 KE=-6.891300803580D+00 Symmetry A2 KE=-6.295767351098D-01 Symmetry B1 KE=-7.796118340285D-01 Symmetry B2 KE=-5.098660060171D+00 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RAM1|ZDO|C4H6|JAB213|17-Dec-2015|0 ||# opt am1 geom=connectivity integral=grid=ultrafine||Title Card Requ ired||0,1|C,0.,-1.5031916544,-0.5055652643|H,0.,-1.1063317,-1.52885693 53|H,0.,-2.5984854593,-0.4331774115|C,0.,-0.7247273031,0.5790691627|H, 0.,-1.183204753,1.5847132983|C,0.,0.7247273031,0.5790691627|H,0.,1.183 204753,1.5847132983|C,0.,1.5031916544,-0.5055652643|H,0.,1.1063317,-1. 5288569353|H,0.,2.5984854593,-0.4331774115||Version=EM64W-G09RevD.01|S tate=1-A1|HF=0.0487972|RMSD=1.708e-009|RMSF=3.212e-005|Dipole=0.,0.,-0 .0162454|PG=C02V [SGV(C4H6)]||@ Experience is what you get when you don't get what you want. -- Dan Stanford Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 17 16:20:37 2015.