Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7740. 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-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jag115\Desktop\transition_state_lab\one\butadiene_opt_ pm6_mos.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # opt pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint -------------------------------------------------------------------- 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=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=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=3900000,71=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=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.70175 1.80702 0. H -5.77175 1.80702 0. C -4.02648 2.98199 0. H -4.55964 3.9097 0. H -2.95648 2.98199 0. C -3.9344 0.47182 0. H -4.78737 -0.1742 0. C -2.68669 -0.05715 0. H -1.82989 0.58378 0. H -2.55793 -1.11937 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.3552 estimate D2E/DX2 ! ! R3 R(1,6) 1.54 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.3552 estimate D2E/DX2 ! ! R8 R(8,9) 1.07 estimate D2E/DX2 ! ! R9 R(8,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.8865 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.2269 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.2269 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.8865 estimate D2E/DX2 ! ! A6 A(4,3,5) 119.8865 estimate D2E/DX2 ! ! A7 A(1,6,7) 97.2523 estimate D2E/DX2 ! ! A8 A(1,6,8) 142.8611 estimate D2E/DX2 ! ! A9 A(7,6,8) 119.8865 estimate D2E/DX2 ! ! A10 A(6,8,9) 120.2269 estimate D2E/DX2 ! ! A11 A(6,8,10) 119.8865 estimate D2E/DX2 ! ! A12 A(9,8,10) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 180.0 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 180.0 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 180.0 estimate D2E/DX2 ! ! D7 D(3,1,6,7) 180.0 estimate D2E/DX2 ! ! D8 D(3,1,6,8) 0.0 estimate D2E/DX2 ! ! D9 D(1,6,8,9) 0.0 estimate D2E/DX2 ! ! D10 D(1,6,8,10) 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 -4.701754 1.807018 0.000000 2 1 0 -5.771754 1.807018 0.000000 3 6 0 -4.026480 2.981995 0.000000 4 1 0 -4.559644 3.909700 0.000000 5 1 0 -2.956480 2.981995 0.000000 6 6 0 -3.934397 0.471816 0.000000 7 1 0 -4.787374 -0.174195 0.000000 8 6 0 -2.686695 -0.057150 0.000000 9 1 0 -1.829895 0.583782 0.000000 10 1 0 -2.557927 -1.119374 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.355200 2.103938 0.000000 4 H 2.107479 2.427032 1.070000 0.000000 5 H 2.103938 3.050630 1.070000 1.852234 0.000000 6 C 1.540000 2.271265 2.511867 3.494278 2.693941 7 H 1.983062 2.212286 3.246613 4.090239 3.648795 8 C 2.745102 3.604541 3.321359 4.386780 3.051096 9 H 3.121520 4.127295 3.252140 4.302704 2.649645 10 H 3.627638 4.346545 4.356360 5.412804 4.120688 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.355200 2.103938 0.000000 9 H 2.107479 3.053066 1.070000 0.000000 10 H 2.103938 2.421527 1.070000 1.852234 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.943400 -0.374007 0.000000 2 1 0 -2.003268 -0.227107 0.000000 3 6 0 -0.435832 -1.630566 0.000000 4 1 0 -1.091312 -2.476289 0.000000 5 1 0 0.624036 -1.777466 0.000000 6 6 0 0.000000 0.843201 0.000000 7 1 0 -0.756209 1.600200 0.000000 8 6 0 1.308510 1.195862 0.000000 9 1 0 2.069203 0.443370 0.000000 10 1 0 1.581890 2.230349 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 23.2564219 4.9886217 4.1075345 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.782768280474 -0.706770375356 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -3.785628749723 -0.429169770428 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 -0.823603986185 -3.081323759074 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 -2.062280645502 -4.679507810145 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H5 Shell 5 S 6 bf 11 - 11 1.179256483064 -3.358924364001 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 0.000000000000 1.593419765731 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 -1.429028672265 3.023940348811 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 2.472724847225 2.259851961441 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 3.910227598421 0.837847039638 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 2.989338502611 4.214748999673 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 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 69.7781253177 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= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Simple Huckel Guess. Initial guess 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 of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887897. 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= 19 J= 18 Cut=1.00D-07 Err=1.89D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.681236506029E-01 A.U. after 13 cycles NFock= 12 Conv=0.27D-08 -V/T= 1.0052 ********************************************************************** 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 -- -1.01579 -0.94796 -0.80684 -0.67862 -0.61388 Alpha occ. eigenvalues -- -0.54661 -0.53372 -0.46870 -0.42730 -0.42508 Alpha occ. eigenvalues -- -0.35378 Alpha virt. eigenvalues -- 0.00958 0.06626 0.13789 0.19536 0.20476 Alpha virt. eigenvalues -- 0.21723 0.21789 0.23085 0.23448 0.23728 Alpha virt. eigenvalues -- 0.24386 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.01579 -0.94796 -0.80684 -0.67862 -0.61388 1 1 C 1S 0.51521 -0.30208 -0.27797 0.32146 -0.08963 2 1PX 0.09449 0.02293 0.06352 -0.30280 -0.38510 3 1PY -0.03809 0.21576 -0.32551 -0.07855 -0.03561 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.19898 -0.13508 -0.19612 0.33523 0.20186 6 3 C 1S 0.41263 -0.42898 0.38661 -0.22218 0.08247 7 1PX -0.03943 0.06727 0.04815 -0.26324 -0.27909 8 1PY 0.15057 -0.07240 -0.14703 0.23493 -0.33392 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.15002 -0.19253 0.23185 -0.13146 0.32476 11 5 H 1S 0.16938 -0.15658 0.22575 -0.28442 -0.10712 12 6 C 1S 0.48130 0.35016 -0.29520 -0.30610 -0.00830 13 1PX 0.01337 0.20913 0.33370 0.04459 -0.10807 14 1PY -0.05370 0.15765 0.05094 -0.10894 0.41717 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.20736 0.14610 -0.25562 -0.20700 0.24997 17 8 C 1S 0.33245 0.51940 0.34783 0.23790 -0.00320 18 1PX -0.12784 -0.11139 0.14858 0.32879 -0.09449 19 1PY -0.04575 0.00137 0.01565 0.04496 0.37471 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.13174 0.20055 0.22029 0.23889 -0.21342 22 10 H 1S 0.12195 0.23043 0.19465 0.20051 0.21296 6 7 8 9 10 O O O O O Eigenvalues -- -0.54661 -0.53372 -0.46870 -0.42730 -0.42508 1 1 C 1S -0.01450 0.04878 0.05513 0.00000 -0.10631 2 1PX -0.07468 0.22920 -0.42095 0.00000 -0.17234 3 1PY -0.25925 -0.33251 0.09463 0.00000 -0.36874 4 1PZ 0.00000 0.00000 0.00000 0.55504 0.00000 5 2 H 1S 0.01073 -0.17816 0.38424 0.00000 0.02745 6 3 C 1S -0.03277 0.00244 -0.02809 0.00000 0.04486 7 1PX -0.39812 0.03080 0.48804 0.00000 0.10069 8 1PY 0.06399 0.47861 -0.03548 0.00000 0.27550 9 1PZ 0.00000 0.00000 0.00000 0.45478 0.00000 10 4 H 1S 0.11040 -0.28934 -0.22038 0.00000 -0.21364 11 5 H 1S -0.29331 -0.04456 0.36299 0.00000 0.07965 12 6 C 1S 0.09422 -0.04784 -0.07788 0.00000 -0.04887 13 1PX 0.46018 0.07547 0.31120 0.00000 -0.12691 14 1PY 0.02417 0.13361 0.04770 0.00000 0.53458 15 1PZ 0.00000 0.00000 0.00000 0.54295 0.00000 16 7 H 1S -0.16965 -0.01372 -0.17466 0.00000 0.37916 17 8 C 1S -0.03268 -0.01548 0.02127 0.00000 -0.03140 18 1PX -0.45928 -0.19823 -0.28497 0.00000 0.14204 19 1PY -0.30455 0.47743 0.02478 0.00000 -0.30635 20 1PZ 0.00000 0.00000 0.00000 0.43625 0.00000 21 9 H 1S -0.11318 -0.34173 -0.15395 0.00000 0.25027 22 10 H 1S -0.31212 0.27709 -0.03044 0.00000 -0.23782 11 12 13 14 15 O V V V V Eigenvalues -- -0.35378 0.00958 0.06626 0.13789 0.19536 1 1 C 1S 0.00000 0.00000 0.00000 0.31917 0.02769 2 1PX 0.00000 0.00000 0.00000 0.29304 0.40551 3 1PY 0.00000 0.00000 0.00000 0.50048 -0.14422 4 1PZ -0.42906 -0.45376 -0.54949 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 0.00000 -0.08987 0.40355 6 3 C 1S 0.00000 0.00000 0.00000 0.01834 -0.08675 7 1PX 0.00000 0.00000 0.00000 0.02311 0.26497 8 1PY 0.00000 0.00000 0.00000 0.09238 -0.16004 9 1PZ -0.54653 0.56321 0.42104 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.14824 0.11568 11 5 H 1S 0.00000 0.00000 0.00000 -0.04841 -0.25162 12 6 C 1S 0.00000 0.00000 0.00000 -0.35177 0.07495 13 1PX 0.00000 0.00000 0.00000 0.08565 0.43840 14 1PY 0.00000 0.00000 0.00000 0.55163 0.06086 15 1PZ 0.43823 -0.43731 0.56738 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 -0.13878 0.21413 17 8 C 1S 0.00000 0.00000 0.00000 0.10607 -0.10853 18 1PX 0.00000 0.00000 0.00000 -0.11953 0.41134 19 1PY 0.00000 0.00000 0.00000 0.03860 0.07296 20 1PZ 0.57023 0.53446 -0.44595 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.07592 -0.16805 22 10 H 1S 0.00000 0.00000 0.00000 -0.18044 -0.09581 16 17 18 19 20 V V V V V Eigenvalues -- 0.20476 0.21723 0.21789 0.23085 0.23448 1 1 C 1S -0.32713 0.17628 -0.36807 0.17374 0.05092 2 1PX -0.19268 -0.08711 0.17158 -0.04564 0.16779 3 1PY 0.41359 -0.09541 -0.01752 -0.19415 0.07749 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.01110 -0.17703 0.44089 -0.14012 0.09509 6 3 C 1S 0.15633 -0.01832 0.11591 -0.54565 0.05020 7 1PX -0.22722 -0.17749 0.13348 0.10276 -0.23534 8 1PY 0.52814 -0.25112 0.19634 0.16498 -0.17062 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.15242 -0.28127 0.13285 0.54965 -0.27575 11 5 H 1S 0.18303 0.16482 -0.20710 0.30911 0.14297 12 6 C 1S 0.18524 0.38856 0.19845 0.06894 0.07902 13 1PX 0.28825 0.09534 -0.27528 0.10173 0.16134 14 1PY -0.00432 0.19193 0.09077 0.00488 0.22827 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.02637 -0.34424 -0.39132 0.01723 -0.11193 17 8 C 1S -0.11175 -0.08373 -0.12501 -0.25634 -0.46601 18 1PX 0.34387 0.27143 -0.20316 -0.05939 -0.01200 19 1PY 0.03276 0.40010 0.18564 0.09281 -0.31033 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S -0.14983 0.16059 0.37610 0.26732 0.13656 22 10 H 1S -0.02394 -0.37116 -0.02653 0.11183 0.58442 21 22 V V Eigenvalues -- 0.23728 0.24386 1 1 C 1S 0.15128 0.07662 2 1PX -0.26866 -0.23371 3 1PY -0.04194 0.13672 4 1PZ 0.00000 0.00000 5 2 H 1S -0.29048 -0.24596 6 3 C 1S 0.09103 0.28564 7 1PX 0.39679 0.20387 8 1PY 0.04928 -0.00154 9 1PZ 0.00000 0.00000 10 4 H 1S 0.18464 -0.07883 11 5 H 1S -0.38890 -0.37536 12 6 C 1S 0.27300 -0.07515 13 1PX -0.09589 0.29595 14 1PY 0.20543 -0.17278 15 1PZ 0.00000 0.00000 16 7 H 1S -0.35091 0.29723 17 8 C 1S -0.03438 -0.31170 18 1PX 0.20514 -0.13446 19 1PY -0.26234 0.25281 20 1PZ 0.00000 0.00000 21 9 H 1S -0.25047 0.44589 22 10 H 1S 0.20352 0.02568 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12452 2 1PX -0.06268 1.03699 3 1PY 0.03116 -0.02994 0.96820 4 1PZ 0.00000 0.00000 0.00000 0.98434 5 2 H 1S 0.59385 -0.76822 0.15259 0.00000 0.85935 6 3 C 1S 0.30035 0.19266 -0.46225 0.00000 -0.00791 7 1PX -0.18028 0.00412 0.26598 0.00000 0.01915 8 1PY 0.47388 0.26612 -0.52148 0.00000 -0.02145 9 1PZ 0.00000 0.00000 0.00000 0.97383 0.00000 10 4 H 1S -0.01104 -0.01149 0.00309 0.00000 -0.01188 11 5 H 1S 0.00724 -0.00142 0.01655 0.00000 0.08014 12 6 C 1S 0.24760 0.30769 0.35956 0.00000 -0.03932 13 1PX -0.19474 -0.14165 -0.26363 0.00000 0.01936 14 1PY -0.41979 -0.41857 -0.46023 0.00000 0.03036 15 1PZ 0.00000 0.00000 0.00000 0.22666 0.00000 16 7 H 1S -0.00668 -0.01834 0.01280 0.00000 -0.00672 17 8 C 1S -0.00262 -0.02008 -0.01036 0.00000 0.03320 18 1PX 0.01365 0.03195 0.03130 0.00000 -0.04719 19 1PY 0.02834 0.02665 0.03116 0.00000 -0.01772 20 1PZ 0.00000 0.00000 0.00000 -0.00506 0.00000 21 9 H 1S -0.01628 -0.01462 -0.01700 0.00000 0.00061 22 10 H 1S 0.05226 0.05412 0.06394 0.00000 -0.01153 6 7 8 9 10 6 3 C 1S 1.12760 7 1PX 0.02578 1.12671 8 1PY -0.06192 0.02630 1.05310 9 1PZ 0.00000 0.00000 0.00000 1.01104 10 4 H 1S 0.56480 -0.49133 -0.63869 0.00000 0.85239 11 5 H 1S 0.56315 0.79800 -0.11686 0.00000 -0.01200 12 6 C 1S -0.00325 -0.01731 -0.01238 0.00000 0.05147 13 1PX -0.00668 0.01250 0.00786 0.00000 -0.02870 14 1PY 0.02138 -0.00195 0.03839 0.00000 -0.07503 15 1PZ 0.00000 0.00000 0.00000 0.01483 0.00000 16 7 H 1S 0.03623 -0.01175 0.03872 0.00000 -0.01034 17 8 C 1S -0.01050 -0.00680 -0.00126 0.00000 0.00218 18 1PX 0.00115 -0.00702 0.00149 0.00000 0.00383 19 1PY 0.00841 0.00687 -0.00022 0.00000 0.00101 20 1PZ 0.00000 0.00000 0.00000 -0.22651 0.00000 21 9 H 1S 0.00249 0.00036 0.00787 0.00000 -0.00330 22 10 H 1S 0.00167 0.00368 -0.00548 0.00000 0.00949 11 12 13 14 15 11 5 H 1S 0.84532 12 6 C 1S -0.01933 1.10959 13 1PX 0.01652 -0.01977 0.99871 14 1PY 0.02173 0.02050 -0.06497 1.04545 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97368 16 7 H 1S 0.00762 0.53491 -0.53960 0.62827 0.00000 17 8 C 1S 0.00336 0.32790 0.46897 0.07173 0.00000 18 1PX -0.00529 -0.52559 -0.56715 -0.10722 0.00000 19 1PY -0.00943 -0.16304 -0.18224 0.09746 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.97350 21 9 H 1S 0.01607 0.00538 -0.01324 -0.00248 0.00000 22 10 H 1S -0.00424 -0.01979 -0.00262 0.01517 0.00000 16 17 18 19 20 16 7 H 1S 0.87651 17 8 C 1S -0.00799 1.12127 18 1PX 0.02366 0.07481 1.03895 19 1PY -0.00858 0.02630 -0.03589 1.11984 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.03095 21 9 H 1S 0.08636 0.55992 0.58280 -0.56140 0.00000 22 10 H 1S -0.02956 0.57536 0.19357 0.77209 0.00000 21 22 21 9 H 1S 0.84929 22 10 H 1S -0.01317 0.84619 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12452 2 1PX 0.00000 1.03699 3 1PY 0.00000 0.00000 0.96820 4 1PZ 0.00000 0.00000 0.00000 0.98434 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85935 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.12760 7 1PX 0.00000 1.12671 8 1PY 0.00000 0.00000 1.05310 9 1PZ 0.00000 0.00000 0.00000 1.01104 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85239 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.84532 12 6 C 1S 0.00000 1.10959 13 1PX 0.00000 0.00000 0.99871 14 1PY 0.00000 0.00000 0.00000 1.04545 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97368 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.87651 17 8 C 1S 0.00000 1.12127 18 1PX 0.00000 0.00000 1.03895 19 1PY 0.00000 0.00000 0.00000 1.11984 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.03095 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.84929 22 10 H 1S 0.00000 0.84619 Gross orbital populations: 1 1 1 C 1S 1.12452 2 1PX 1.03699 3 1PY 0.96820 4 1PZ 0.98434 5 2 H 1S 0.85935 6 3 C 1S 1.12760 7 1PX 1.12671 8 1PY 1.05310 9 1PZ 1.01104 10 4 H 1S 0.85239 11 5 H 1S 0.84532 12 6 C 1S 1.10959 13 1PX 0.99871 14 1PY 1.04545 15 1PZ 0.97368 16 7 H 1S 0.87651 17 8 C 1S 1.12127 18 1PX 1.03895 19 1PY 1.11984 20 1PZ 1.03095 21 9 H 1S 0.84929 22 10 H 1S 0.84619 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.114052 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859352 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.318450 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.852394 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.845323 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.127423 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.876514 0.000000 0.000000 0.000000 8 C 0.000000 4.311011 0.000000 0.000000 9 H 0.000000 0.000000 0.849288 0.000000 10 H 0.000000 0.000000 0.000000 0.846193 Mulliken charges: 1 1 C -0.114052 2 H 0.140648 3 C -0.318450 4 H 0.147606 5 H 0.154677 6 C -0.127423 7 H 0.123486 8 C -0.311011 9 H 0.150712 10 H 0.153807 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026596 3 C -0.016166 6 C -0.003937 8 C -0.006492 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2861 Y= 0.0232 Z= 0.0000 Tot= 0.2871 N-N= 6.977812531767D+01 E-N=-1.127197123798D+02 KE=-1.306372189952D+01 Symmetry A' KE=-1.160543428529D+01 Symmetry A" KE=-1.458287614238D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.015793 -0.999036 2 O -0.947957 -0.925085 3 O -0.806839 -0.792570 4 O -0.678623 -0.666252 5 O -0.613876 -0.576882 6 O -0.546613 -0.489981 7 O -0.533722 -0.493753 8 O -0.468697 -0.449885 9 O -0.427303 -0.393087 10 O -0.425079 -0.409274 11 O -0.353783 -0.336057 12 V 0.009581 -0.246606 13 V 0.066263 -0.209506 14 V 0.137886 -0.188918 15 V 0.195360 -0.163345 16 V 0.204763 -0.128075 17 V 0.217229 -0.186084 18 V 0.217891 -0.212769 19 V 0.230850 -0.216469 20 V 0.234482 -0.190885 21 V 0.237280 -0.182131 22 V 0.243863 -0.186223 Total kinetic energy from orbitals=-1.306372189952D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.068482871 0.005682404 0.000000000 2 1 -0.005374385 -0.009641743 0.000000000 3 6 -0.017870833 -0.030834515 0.000000000 4 1 0.003588183 0.007099185 0.000000000 5 1 0.004814874 0.007061370 0.000000000 6 6 -0.021405281 0.013650212 0.000000000 7 1 -0.006105264 -0.026750067 0.000000000 8 6 -0.038910022 0.038855751 0.000000000 9 1 0.007671668 -0.002506615 0.000000000 10 1 0.005108189 -0.002615983 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.068482871 RMS 0.018947016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045010797 RMS 0.016000163 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 --- 0.00237 0.01459 0.01623 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.53930 0.53930 RFO step: Lambda=-2.88385493D-02 EMin= 2.36824107D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.910 Iteration 1 RMS(Cart)= 0.12583951 RMS(Int)= 0.00411650 Iteration 2 RMS(Cart)= 0.00620945 RMS(Int)= 0.00000643 Iteration 3 RMS(Cart)= 0.00000815 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.16D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00537 0.00000 0.01219 0.01219 2.03420 R2 2.56096 -0.01917 0.00000 -0.03072 -0.03072 2.53024 R3 2.91018 -0.04462 0.00000 -0.12931 -0.12931 2.78087 R4 2.02201 0.00437 0.00000 0.00991 0.00991 2.03192 R5 2.02201 0.00481 0.00000 0.01092 0.01092 2.03293 R6 2.02201 0.02102 0.00000 0.04768 0.04768 2.06969 R7 2.56096 -0.03722 0.00000 -0.05963 -0.05963 2.50133 R8 2.02201 0.00464 0.00000 0.01053 0.01053 2.03254 R9 2.02201 0.00321 0.00000 0.00729 0.00729 2.02929 A1 2.09241 0.00631 0.00000 0.03439 0.03439 2.12680 A2 2.09241 -0.01319 0.00000 -0.05957 -0.05957 2.03284 A3 2.09836 0.00689 0.00000 0.02518 0.02518 2.12354 A4 2.09836 0.00420 0.00000 0.02025 0.02025 2.11861 A5 2.09241 0.00504 0.00000 0.02428 0.02428 2.11669 A6 2.09241 -0.00924 0.00000 -0.04453 -0.04453 2.04788 A7 1.69737 0.04034 0.00000 0.16826 0.16826 1.86563 A8 2.49340 -0.04501 0.00000 -0.16462 -0.16462 2.32877 A9 2.09241 0.00467 0.00000 -0.00363 -0.00363 2.08878 A10 2.09836 0.00569 0.00000 0.02744 0.02744 2.12580 A11 2.09241 0.00196 0.00000 0.00945 0.00945 2.10187 A12 2.09241 -0.00766 0.00000 -0.03690 -0.03690 2.05552 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.045011 0.000450 NO RMS Force 0.016000 0.000300 NO Maximum Displacement 0.332708 0.001800 NO RMS Displacement 0.128427 0.001200 NO Predicted change in Energy=-1.560048D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.675849 1.772339 0.000000 2 1 0 -5.752277 1.779570 0.000000 3 6 0 -3.961531 2.904826 0.000000 4 1 0 -4.439131 3.868178 0.000000 5 1 0 -2.885903 2.886725 0.000000 6 6 0 -4.028711 0.450697 0.000000 7 1 0 -4.829959 -0.295987 0.000000 8 6 0 -2.765224 0.056187 0.000000 9 1 0 -1.951760 0.759843 0.000000 10 1 0 -2.522057 -0.989775 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076452 0.000000 3 C 1.338946 2.114940 0.000000 4 H 2.109164 2.467111 1.075243 0.000000 5 H 2.108498 3.072766 1.075781 1.837326 0.000000 6 C 1.471572 2.176369 2.455049 3.442037 2.690770 7 H 2.074059 2.271256 3.316530 4.182465 3.729479 8 C 2.568202 3.448555 3.089643 4.163321 2.833110 9 H 2.906167 3.934942 2.939410 3.981050 2.322983 10 H 3.502583 4.254831 4.152108 5.222535 3.893538 6 7 8 9 10 6 C 0.000000 7 H 1.095233 0.000000 8 C 1.323645 2.094554 0.000000 9 H 2.099833 3.065748 1.075573 0.000000 10 H 2.084458 2.409928 1.073856 1.840218 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.927178 -0.267362 0.000000 2 1 0 -1.977783 -0.032888 0.000000 3 6 0 -0.485171 -1.531247 0.000000 4 1 0 -1.166743 -2.362877 0.000000 5 1 0 0.567094 -1.754948 0.000000 6 6 0 0.000000 0.875384 0.000000 7 1 0 -0.613285 1.782808 0.000000 8 6 0 1.319789 0.976344 0.000000 9 1 0 1.954632 0.108110 0.000000 10 1 0 1.791440 1.941078 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8187185 5.6563000 4.4918338 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 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 70.7071776364 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= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jag115\Desktop\transition_state_lab\one\butadiene_opt_pm6_mos.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999207 0.000000 0.000000 0.039817 Ang= 4.56 deg. Initial guess 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887897. 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= 19 J= 10 Cut=1.00D-07 Err=3.28D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.510244430280E-01 A.U. after 12 cycles NFock= 11 Conv=0.79D-08 -V/T= 1.0039 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 0.024795430 0.005765536 0.000000000 2 1 -0.006510354 -0.001358617 0.000000000 3 6 -0.007548083 -0.005334348 0.000000000 4 1 0.002944281 0.004209126 0.000000000 5 1 0.002694004 0.004992475 0.000000000 6 6 -0.033430864 -0.003264733 0.000000000 7 1 0.000247707 -0.009291985 0.000000000 8 6 0.004749669 0.008638610 0.000000000 9 1 0.005798168 -0.001912553 0.000000000 10 1 0.006260042 -0.002443512 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.033430864 RMS 0.008622811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020377247 RMS 0.006295294 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= -1.71D-02 DEPred=-1.56D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.10D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01523 0.01577 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.12464 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16315 0.18614 0.22167 Eigenvalues --- 0.31279 0.36595 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37531 0.53875 0.66161 RFO step: Lambda=-4.96106568D-03 EMin= 2.36824107D-03 Quartic linear search produced a step of 0.30737. Iteration 1 RMS(Cart)= 0.06885506 RMS(Int)= 0.00224496 Iteration 2 RMS(Cart)= 0.00386581 RMS(Int)= 0.00000164 Iteration 3 RMS(Cart)= 0.00000243 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.98D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03420 0.00650 0.00375 0.01994 0.02369 2.05789 R2 2.53024 0.00225 -0.00944 0.01109 0.00165 2.53189 R3 2.78087 0.00023 -0.03975 0.02952 -0.01023 2.77064 R4 2.03192 0.00246 0.00305 0.00648 0.00953 2.04144 R5 2.03293 0.00261 0.00336 0.00678 0.01014 2.04307 R6 2.06969 0.00615 0.01466 0.01153 0.02618 2.09587 R7 2.50133 0.01477 -0.01833 0.04637 0.02804 2.52937 R8 2.03254 0.00313 0.00324 0.00867 0.01190 2.04444 R9 2.02929 0.00380 0.00224 0.01161 0.01385 2.04315 A1 2.12680 -0.00251 0.01057 -0.02147 -0.01090 2.11591 A2 2.03284 -0.00536 -0.01831 -0.01799 -0.03630 1.99655 A3 2.12354 0.00788 0.00774 0.03946 0.04720 2.17073 A4 2.11861 0.00269 0.00623 0.01563 0.02186 2.14047 A5 2.11669 0.00377 0.00746 0.02305 0.03051 2.14720 A6 2.04788 -0.00647 -0.01369 -0.03868 -0.05237 1.99551 A7 1.86563 0.01740 0.05172 0.07211 0.12382 1.98945 A8 2.32877 -0.02038 -0.05060 -0.07803 -0.12863 2.20014 A9 2.08878 0.00298 -0.00112 0.00592 0.00481 2.09359 A10 2.12580 0.00335 0.00844 0.01883 0.02726 2.15306 A11 2.10187 0.00395 0.00291 0.02854 0.03144 2.13331 A12 2.05552 -0.00730 -0.01134 -0.04736 -0.05871 1.99681 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.020377 0.000450 NO RMS Force 0.006295 0.000300 NO Maximum Displacement 0.191524 0.001800 NO RMS Displacement 0.070279 0.001200 NO Predicted change in Energy=-4.119844D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.663812 1.761469 0.000000 2 1 0 -5.752189 1.797893 0.000000 3 6 0 -3.931172 2.883230 0.000000 4 1 0 -4.374193 3.868494 0.000000 5 1 0 -2.850030 2.880898 0.000000 6 6 0 -4.103284 0.406688 0.000000 7 1 0 -4.867236 -0.397337 0.000000 8 6 0 -2.802231 0.092360 0.000000 9 1 0 -2.011728 0.830974 0.000000 10 1 0 -2.456526 -0.932067 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088986 0.000000 3 C 1.339818 2.119920 0.000000 4 H 2.126837 2.487220 1.080284 0.000000 5 H 2.131415 3.097649 1.081144 1.816155 0.000000 6 C 1.466160 2.157392 2.482516 3.472391 2.773511 7 H 2.168369 2.366892 3.411501 4.294230 3.849149 8 C 2.500282 3.407506 3.010559 4.090263 2.788948 9 H 2.810582 3.863416 2.809986 3.848087 2.214710 10 H 3.482420 4.279495 4.090364 5.169414 3.833217 6 7 8 9 10 6 C 0.000000 7 H 1.109089 0.000000 8 C 1.338484 2.122274 0.000000 9 H 2.134157 3.108484 1.081871 0.000000 10 H 2.122281 2.469303 1.081186 1.818285 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.917170 -0.216474 0.000000 2 1 0 -1.972275 0.053050 0.000000 3 6 0 -0.527618 -1.498410 0.000000 4 1 0 -1.228594 -2.320387 0.000000 5 1 0 0.511003 -1.798640 0.000000 6 6 0 0.000000 0.927390 0.000000 7 1 0 -0.508505 1.913038 0.000000 8 6 0 1.337038 0.865172 0.000000 9 1 0 1.889333 -0.065104 0.000000 10 1 0 1.955540 1.751975 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.5970411 5.8738007 4.5704219 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 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 70.6763117157 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= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jag115\Desktop\transition_state_lab\one\butadiene_opt_pm6_mos.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999691 0.000000 0.000000 0.024874 Ang= 2.85 deg. Initial guess 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887897. 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= 19 J= 9 Cut=1.00D-07 Err=2.60D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.471537277737E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-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 0.006592259 0.003659326 0.000000000 2 1 -0.002029678 0.001014442 0.000000000 3 6 -0.004337381 -0.004555547 0.000000000 4 1 0.001067950 0.000096066 0.000000000 5 1 -0.000395176 0.001343565 0.000000000 6 6 -0.001514289 -0.007597836 0.000000000 7 1 0.004845797 0.004772219 0.000000000 8 6 -0.005429763 0.001660111 0.000000000 9 1 0.000042169 -0.001472399 0.000000000 10 1 0.001158113 0.001080053 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.007597836 RMS 0.002874404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006797415 RMS 0.001851128 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.87D-03 DEPred=-4.12D-03 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 2.18D-01 DXNew= 8.4853D-01 6.5425D-01 Trust test= 9.40D-01 RLast= 2.18D-01 DXMaxT set to 6.54D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01524 0.01536 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.11959 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16562 0.18819 0.22376 Eigenvalues --- 0.31718 0.36928 0.37230 0.37230 0.37230 Eigenvalues --- 0.37260 0.39939 0.53886 0.66183 RFO step: Lambda=-3.45579641D-04 EMin= 2.36824107D-03 Quartic linear search produced a step of 0.04706. Iteration 1 RMS(Cart)= 0.00762302 RMS(Int)= 0.00005037 Iteration 2 RMS(Cart)= 0.00006061 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.04D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05789 0.00206 0.00111 0.00606 0.00717 2.06506 R2 2.53189 -0.00461 0.00008 -0.00928 -0.00921 2.52268 R3 2.77064 0.00110 -0.00048 0.00281 0.00233 2.77297 R4 2.04144 -0.00035 0.00045 -0.00084 -0.00039 2.04105 R5 2.04307 -0.00040 0.00048 -0.00096 -0.00048 2.04258 R6 2.09587 -0.00680 0.00123 -0.01854 -0.01731 2.07857 R7 2.52937 -0.00441 0.00132 -0.00904 -0.00773 2.52164 R8 2.04444 -0.00097 0.00056 -0.00258 -0.00202 2.04242 R9 2.04315 -0.00065 0.00065 -0.00169 -0.00104 2.04210 A1 2.11591 -0.00203 -0.00051 -0.01123 -0.01174 2.10416 A2 1.99655 -0.00008 -0.00171 0.00076 -0.00094 1.99560 A3 2.17073 0.00210 0.00222 0.01047 0.01269 2.18342 A4 2.14047 0.00046 0.00103 0.00328 0.00431 2.14478 A5 2.14720 0.00114 0.00144 0.00777 0.00920 2.15640 A6 1.99551 -0.00160 -0.00246 -0.01105 -0.01351 1.98200 A7 1.98945 0.00075 0.00583 0.00584 0.01166 2.00111 A8 2.20014 -0.00102 -0.00605 -0.00686 -0.01291 2.18723 A9 2.09359 0.00027 0.00023 0.00102 0.00125 2.09484 A10 2.15306 0.00052 0.00128 0.00374 0.00502 2.15808 A11 2.13331 0.00121 0.00148 0.00815 0.00963 2.14294 A12 1.99681 -0.00174 -0.00276 -0.01189 -0.01465 1.98216 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.006797 0.000450 NO RMS Force 0.001851 0.000300 NO Maximum Displacement 0.021044 0.001800 NO RMS Displacement 0.007626 0.001200 NO Predicted change in Energy=-1.808168D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.656998 1.759971 0.000000 2 1 0 -5.748840 1.805262 0.000000 3 6 0 -3.931208 2.880376 0.000000 4 1 0 -4.373583 3.865704 0.000000 5 1 0 -2.850382 2.892035 0.000000 6 6 0 -4.108153 0.399087 0.000000 7 1 0 -4.863627 -0.400353 0.000000 8 6 0 -2.809842 0.090862 0.000000 9 1 0 -2.019339 0.827911 0.000000 10 1 0 -2.450428 -0.928252 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092781 0.000000 3 C 1.334945 2.111790 0.000000 4 H 2.124720 2.477248 1.080077 0.000000 5 H 2.132001 3.095502 1.080889 1.807808 0.000000 6 C 1.467390 2.160829 2.487590 3.476763 2.792270 7 H 2.170183 2.376623 3.410658 4.294110 3.859141 8 C 2.489560 3.402480 3.006468 4.085917 2.801466 9 H 2.797496 3.855437 2.804970 3.843261 2.225138 10 H 3.477858 4.283879 4.086362 5.165321 3.841165 6 7 8 9 10 6 C 0.000000 7 H 1.099930 0.000000 8 C 1.334396 2.111711 0.000000 9 H 2.132378 3.098162 1.080804 0.000000 10 H 2.123648 2.470264 1.080635 1.808299 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.910452 -0.217154 0.000000 2 1 0 -1.970727 0.047397 0.000000 3 6 0 -0.530199 -1.496797 0.000000 4 1 0 -1.232563 -2.317316 0.000000 5 1 0 0.503442 -1.812877 0.000000 6 6 0 0.000000 0.933633 0.000000 7 1 0 -0.499274 1.913720 0.000000 8 6 0 1.332531 0.863094 0.000000 9 1 0 1.883012 -0.067017 0.000000 10 1 0 1.964834 1.739430 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6996673 5.8807091 4.5796463 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 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 70.7248494514 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= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jag115\Desktop\transition_state_lab\one\butadiene_opt_pm6_mos.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000682 Ang= 0.08 deg. Initial guess 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887897. 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= 19 J= 6 Cut=1.00D-07 Err=4.00D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469449337508E-01 A.U. after 11 cycles NFock= 10 Conv=0.31D-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 0.000030631 -0.000751274 0.000000000 2 1 -0.000867038 0.000177835 0.000000000 3 6 0.000025600 0.000242902 0.000000000 4 1 0.000365345 0.000290034 0.000000000 5 1 -0.000034449 0.000556098 0.000000000 6 6 -0.002469741 -0.002408250 0.000000000 7 1 0.001248547 0.002324901 0.000000000 8 6 0.000846104 -0.000318533 0.000000000 9 1 0.000332162 -0.000397558 0.000000000 10 1 0.000522838 0.000283845 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002469741 RMS 0.000860996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002547312 RMS 0.000682735 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 Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.09D-04 DEPred=-1.81D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 4.16D-02 DXNew= 1.1003D+00 1.2474D-01 Trust test= 1.15D+00 RLast= 4.16D-02 DXMaxT set to 6.54D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01518 0.01528 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.10466 0.15996 0.16000 Eigenvalues --- 0.16000 0.16241 0.16450 0.19283 0.21988 Eigenvalues --- 0.31550 0.33265 0.36966 0.37230 0.37230 Eigenvalues --- 0.37260 0.37289 0.54408 0.76962 RFO step: Lambda=-4.51594068D-05 EMin= 2.36824107D-03 Quartic linear search produced a step of 0.18021. Iteration 1 RMS(Cart)= 0.00471503 RMS(Int)= 0.00001177 Iteration 2 RMS(Cart)= 0.00001248 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.88D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06506 0.00087 0.00129 0.00221 0.00350 2.06856 R2 2.52268 0.00111 -0.00166 0.00255 0.00089 2.52357 R3 2.77297 0.00066 0.00042 0.00053 0.00095 2.77391 R4 2.04105 0.00011 -0.00007 0.00046 0.00039 2.04144 R5 2.04258 -0.00003 -0.00009 0.00004 -0.00005 2.04253 R6 2.07857 -0.00255 -0.00312 -0.00615 -0.00927 2.06930 R7 2.52164 0.00175 -0.00139 0.00319 0.00180 2.52344 R8 2.04242 -0.00003 -0.00036 0.00013 -0.00024 2.04218 R9 2.04210 -0.00009 -0.00019 -0.00021 -0.00040 2.04170 A1 2.10416 -0.00042 -0.00212 -0.00094 -0.00306 2.10110 A2 1.99560 -0.00012 -0.00017 -0.00101 -0.00118 1.99442 A3 2.18342 0.00054 0.00229 0.00195 0.00423 2.18766 A4 2.14478 0.00024 0.00078 0.00156 0.00234 2.14712 A5 2.15640 0.00045 0.00166 0.00275 0.00441 2.16082 A6 1.98200 -0.00069 -0.00244 -0.00432 -0.00675 1.97525 A7 2.00111 -0.00093 0.00210 -0.00533 -0.00323 1.99788 A8 2.18723 0.00043 -0.00233 0.00152 -0.00080 2.18643 A9 2.09484 0.00050 0.00022 0.00381 0.00404 2.09887 A10 2.15808 0.00030 0.00090 0.00208 0.00299 2.16107 A11 2.14294 0.00045 0.00174 0.00244 0.00418 2.14712 A12 1.98216 -0.00075 -0.00264 -0.00452 -0.00716 1.97500 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.002547 0.000450 NO RMS Force 0.000683 0.000300 NO Maximum Displacement 0.016739 0.001800 NO RMS Displacement 0.004713 0.001200 NO Predicted change in Energy=-2.770582D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.655704 1.758986 0.000000 2 1 0 -5.749375 1.804860 0.000000 3 6 0 -3.932566 2.881665 0.000000 4 1 0 -4.375275 3.867072 0.000000 5 1 0 -2.851876 2.900892 0.000000 6 6 0 -4.108906 0.396740 0.000000 7 1 0 -4.864881 -0.395462 0.000000 8 6 0 -2.809929 0.087208 0.000000 9 1 0 -2.016704 0.821142 0.000000 10 1 0 -2.447184 -0.930500 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094633 0.000000 3 C 1.335417 2.111943 0.000000 4 H 2.126656 2.478077 1.080285 0.000000 5 H 2.134888 3.097869 1.080861 1.803953 0.000000 6 C 1.467891 2.161930 2.491175 3.480540 2.801947 7 H 2.164578 2.371444 3.407165 4.290560 3.862401 8 C 2.490327 3.404508 3.011529 4.091171 2.813997 9 H 2.800691 3.860121 2.813589 3.852342 2.241177 10 H 3.480072 4.287967 4.091328 5.170516 3.852706 6 7 8 9 10 6 C 0.000000 7 H 1.095025 0.000000 8 C 1.335347 2.110876 0.000000 9 H 2.134813 3.097133 1.080678 0.000000 10 H 2.126708 2.476191 1.080423 1.803764 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.934720 0.000000 2 1 0 -0.504438 -1.906195 0.000000 3 6 0 1.333654 -0.866137 0.000000 4 1 0 1.968093 -1.740496 0.000000 5 1 0 1.888102 0.061683 0.000000 6 6 0 -0.909512 0.217448 0.000000 7 1 0 -1.972851 -0.044069 0.000000 8 6 0 -0.531606 1.498205 0.000000 9 1 0 0.499729 1.821027 0.000000 10 1 0 -1.233854 2.319278 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7092745 5.8641749 4.5700807 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 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 70.7011944686 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= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jag115\Desktop\transition_state_lab\one\butadiene_opt_pm6_mos.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.785048 0.000000 0.000000 -0.619435 Ang= -76.55 deg. Initial guess 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887897. 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= 19 J= 9 Cut=1.00D-07 Err=2.18D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469152249432E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-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 -0.000214265 0.000173219 0.000000000 2 1 -0.000029180 0.000070703 0.000000000 3 6 0.000004307 -0.000215521 0.000000000 4 1 0.000021914 0.000038528 0.000000000 5 1 -0.000080722 0.000018423 0.000000000 6 6 0.000242032 -0.000432263 0.000000000 7 1 -0.000050693 0.000330985 0.000000000 8 6 0.000058211 -0.000020011 0.000000000 9 1 0.000021710 -0.000000280 0.000000000 10 1 0.000026686 0.000036217 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432263 RMS 0.000129214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000316797 RMS 0.000099839 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= -2.97D-05 DEPred=-2.77D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.75D-02 DXNew= 1.1003D+00 5.2621D-02 Trust test= 1.07D+00 RLast= 1.75D-02 DXMaxT set to 6.54D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.01523 0.01526 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.10477 0.14941 0.16000 Eigenvalues --- 0.16006 0.16009 0.16419 0.18925 0.22445 Eigenvalues --- 0.31760 0.32620 0.36950 0.37230 0.37255 Eigenvalues --- 0.37266 0.37339 0.54613 0.76276 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-7.39965853D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08142 -0.08142 Iteration 1 RMS(Cart)= 0.00071380 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.18D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06856 0.00003 0.00028 -0.00015 0.00013 2.06869 R2 2.52357 -0.00016 0.00007 -0.00044 -0.00036 2.52321 R3 2.77391 0.00019 0.00008 0.00054 0.00062 2.77453 R4 2.04144 0.00003 0.00003 0.00003 0.00006 2.04151 R5 2.04253 -0.00008 0.00000 -0.00025 -0.00025 2.04228 R6 2.06930 -0.00020 -0.00075 -0.00010 -0.00086 2.06844 R7 2.52344 0.00010 0.00015 -0.00007 0.00008 2.52352 R8 2.04218 0.00002 -0.00002 0.00003 0.00001 2.04220 R9 2.04170 -0.00003 -0.00003 -0.00008 -0.00012 2.04159 A1 2.10110 0.00000 -0.00025 0.00009 -0.00016 2.10095 A2 1.99442 0.00014 -0.00010 0.00089 0.00079 1.99521 A3 2.18766 -0.00014 0.00034 -0.00098 -0.00063 2.18702 A4 2.14712 0.00004 0.00019 0.00008 0.00027 2.14739 A5 2.16082 0.00000 0.00036 -0.00027 0.00009 2.16091 A6 1.97525 -0.00004 -0.00055 0.00019 -0.00036 1.97489 A7 1.99788 -0.00032 -0.00026 -0.00189 -0.00216 1.99573 A8 2.18643 0.00008 -0.00007 0.00056 0.00050 2.18693 A9 2.09887 0.00023 0.00033 0.00133 0.00166 2.10053 A10 2.16107 -0.00001 0.00024 -0.00023 0.00001 2.16109 A11 2.14712 0.00004 0.00034 -0.00002 0.00032 2.14743 A12 1.97500 -0.00004 -0.00058 0.00025 -0.00033 1.97467 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.000317 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.002746 0.001800 NO RMS Displacement 0.000714 0.001200 YES Predicted change in Energy=-8.731982D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.656071 1.758882 0.000000 2 1 0 -5.749797 1.805109 0.000000 3 6 0 -3.932854 2.881283 0.000000 4 1 0 -4.375153 3.866911 0.000000 5 1 0 -2.852295 2.900433 0.000000 6 6 0 -4.108509 0.396588 0.000000 7 1 0 -4.865505 -0.394009 0.000000 8 6 0 -2.809498 0.087015 0.000000 9 1 0 -2.016241 0.820922 0.000000 10 1 0 -2.446478 -0.930531 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094703 0.000000 3 C 1.335225 2.111737 0.000000 4 H 2.126664 2.478039 1.080319 0.000000 5 H 2.134653 3.097621 1.080729 1.803656 0.000000 6 C 1.468219 2.162812 2.490896 3.480551 2.801305 7 H 2.163054 2.370251 3.405491 4.289042 3.860875 8 C 2.490978 3.405467 3.011622 4.091319 2.813744 9 H 2.801512 3.861096 2.813981 3.852598 2.241283 10 H 3.480696 4.289014 4.091362 5.170612 3.852398 6 7 8 9 10 6 C 0.000000 7 H 1.094571 0.000000 8 C 1.335390 2.111527 0.000000 9 H 2.134864 3.097476 1.080683 0.000000 10 H 2.126874 2.477811 1.080362 1.803522 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.909405 -0.217618 0.000000 2 1 0 -1.971801 0.046371 0.000000 3 6 0 -0.531947 -1.498379 0.000000 4 1 0 -1.234171 -2.319337 0.000000 5 1 0 0.499385 -1.821380 0.000000 6 6 0 0.000000 0.935053 0.000000 7 1 0 -0.503408 1.906992 0.000000 8 6 0 1.333596 0.865857 0.000000 9 1 0 1.887776 -0.061915 0.000000 10 1 0 1.968755 1.739788 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7084694 5.8636970 4.5697512 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 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 70.7009892514 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= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jag115\Desktop\transition_state_lab\one\butadiene_opt_pm6_mos.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.785111 0.000000 0.000000 0.619356 Ang= 76.54 deg. Initial guess 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887897. 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= 19 J= 6 Cut=1.00D-07 Err=1.72D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469142627298E-01 A.U. after 9 cycles NFock= 8 Conv=0.42D-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 -0.000143487 -0.000042976 0.000000000 2 1 0.000031548 -0.000010181 0.000000000 3 6 0.000071547 0.000039955 0.000000000 4 1 0.000006091 0.000028654 0.000000000 5 1 0.000002219 0.000013729 0.000000000 6 6 0.000174415 -0.000107352 0.000000000 7 1 -0.000054388 0.000020686 0.000000000 8 6 -0.000091110 0.000039292 0.000000000 9 1 0.000005035 0.000015733 0.000000000 10 1 -0.000001871 0.000002460 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174415 RMS 0.000053777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112468 RMS 0.000033508 Search for a local minimum. Step number 6 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 6 DE= -9.62D-07 DEPred=-8.73D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 3.24D-03 DXMaxT set to 6.54D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.01525 0.01526 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.10378 0.12058 0.16002 Eigenvalues --- 0.16004 0.16076 0.16543 0.19227 0.22326 Eigenvalues --- 0.31441 0.33951 0.36934 0.37229 0.37258 Eigenvalues --- 0.37266 0.37432 0.60448 0.77607 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-6.62139227D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12323 -0.12691 0.00369 Iteration 1 RMS(Cart)= 0.00024944 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.14D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06869 -0.00003 0.00000 -0.00009 -0.00008 2.06860 R2 2.52321 0.00011 -0.00005 0.00025 0.00021 2.52342 R3 2.77453 0.00004 0.00007 0.00014 0.00021 2.77475 R4 2.04151 0.00002 0.00001 0.00006 0.00007 2.04158 R5 2.04228 0.00000 -0.00003 0.00002 -0.00001 2.04227 R6 2.06844 0.00002 -0.00007 0.00005 -0.00002 2.06842 R7 2.52352 -0.00010 0.00000 -0.00021 -0.00020 2.52332 R8 2.04220 0.00001 0.00000 0.00004 0.00004 2.04223 R9 2.04159 0.00000 -0.00001 -0.00001 -0.00002 2.04157 A1 2.10095 0.00003 -0.00001 0.00014 0.00013 2.10108 A2 1.99521 0.00001 0.00010 -0.00001 0.00009 1.99530 A3 2.18702 -0.00004 -0.00009 -0.00013 -0.00022 2.18680 A4 2.14739 0.00001 0.00002 0.00009 0.00011 2.14750 A5 2.16091 0.00001 0.00000 0.00006 0.00006 2.16097 A6 1.97489 -0.00002 -0.00002 -0.00015 -0.00017 1.97472 A7 1.99573 -0.00004 -0.00025 -0.00021 -0.00046 1.99526 A8 2.18693 -0.00003 0.00006 -0.00017 -0.00011 2.18682 A9 2.10053 0.00007 0.00019 0.00038 0.00057 2.10110 A10 2.16109 -0.00001 -0.00001 -0.00006 -0.00007 2.16101 A11 2.14743 0.00000 0.00002 0.00003 0.00005 2.14749 A12 1.97467 0.00001 -0.00001 0.00003 0.00002 1.97469 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.000112 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000600 0.001800 YES RMS Displacement 0.000249 0.001200 YES Predicted change in Energy=-6.825849D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0947 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3352 -DE/DX = 0.0001 ! ! R3 R(1,6) 1.4682 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0803 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0807 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0946 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3354 -DE/DX = -0.0001 ! ! R8 R(8,9) 1.0807 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0804 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.3754 -DE/DX = 0.0 ! ! A2 A(2,1,6) 114.3174 -DE/DX = 0.0 ! ! A3 A(3,1,6) 125.3072 -DE/DX = 0.0 ! ! A4 A(1,3,4) 123.0363 -DE/DX = 0.0 ! ! A5 A(1,3,5) 123.8109 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.1528 -DE/DX = 0.0 ! ! A7 A(1,6,7) 114.3466 -DE/DX = 0.0 ! ! A8 A(1,6,8) 125.3016 -DE/DX = 0.0 ! ! A9 A(7,6,8) 120.3518 -DE/DX = 0.0001 ! ! A10 A(6,8,9) 123.8211 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.0388 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.1401 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 180.0 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 180.0 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 180.0 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 0.0 -DE/DX = 0.0 ! ! D9 D(1,6,8,9) 0.0 -DE/DX = 0.0 ! ! D10 D(1,6,8,10) 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 -4.656071 1.758882 0.000000 2 1 0 -5.749797 1.805109 0.000000 3 6 0 -3.932854 2.881283 0.000000 4 1 0 -4.375153 3.866911 0.000000 5 1 0 -2.852295 2.900433 0.000000 6 6 0 -4.108509 0.396588 0.000000 7 1 0 -4.865505 -0.394009 0.000000 8 6 0 -2.809498 0.087015 0.000000 9 1 0 -2.016241 0.820922 0.000000 10 1 0 -2.446478 -0.930531 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094703 0.000000 3 C 1.335225 2.111737 0.000000 4 H 2.126664 2.478039 1.080319 0.000000 5 H 2.134653 3.097621 1.080729 1.803656 0.000000 6 C 1.468219 2.162812 2.490896 3.480551 2.801305 7 H 2.163054 2.370251 3.405491 4.289042 3.860875 8 C 2.490978 3.405467 3.011622 4.091319 2.813744 9 H 2.801512 3.861096 2.813981 3.852598 2.241283 10 H 3.480696 4.289014 4.091362 5.170612 3.852398 6 7 8 9 10 6 C 0.000000 7 H 1.094571 0.000000 8 C 1.335390 2.111527 0.000000 9 H 2.134864 3.097476 1.080683 0.000000 10 H 2.126874 2.477811 1.080362 1.803522 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.909405 -0.217618 0.000000 2 1 0 -1.971801 0.046371 0.000000 3 6 0 -0.531947 -1.498379 0.000000 4 1 0 -1.234171 -2.319337 0.000000 5 1 0 0.499385 -1.821380 0.000000 6 6 0 0.000000 0.935053 0.000000 7 1 0 -0.503408 1.906992 0.000000 8 6 0 1.333596 0.865857 0.000000 9 1 0 1.887776 -0.061915 0.000000 10 1 0 1.968755 1.739788 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7084694 5.8636970 4.5697512 ********************************************************************** 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 -- -1.03447 -0.94041 -0.80966 -0.67670 -0.62063 Alpha occ. eigenvalues -- -0.55079 -0.52091 -0.45601 -0.43941 -0.43742 Alpha occ. eigenvalues -- -0.35167 Alpha virt. eigenvalues -- 0.01102 0.07397 0.16139 0.18988 0.21342 Alpha virt. eigenvalues -- 0.21557 0.21592 0.23005 0.23272 0.23405 Alpha virt. eigenvalues -- 0.24473 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03447 -0.94041 -0.80966 -0.67670 -0.62063 1 1 C 1S 0.50471 -0.32690 -0.29117 0.30667 -0.01055 2 1PX 0.11090 0.05353 0.05408 -0.21160 -0.43084 3 1PY -0.01485 0.24187 -0.32551 -0.04368 -0.05121 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.17943 -0.14398 -0.20634 0.26388 0.26163 6 3 C 1S 0.37201 -0.47536 0.36562 -0.23641 0.05414 7 1PX -0.01480 0.07046 0.05369 -0.17490 -0.33414 8 1PY 0.15476 -0.08145 -0.15790 0.31026 -0.19943 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.12408 -0.21218 0.21789 -0.19469 0.26262 11 5 H 1S 0.15109 -0.16811 0.23393 -0.26255 -0.14144 12 6 C 1S 0.50454 0.32720 -0.29117 -0.30663 -0.01066 13 1PX 0.04011 0.22270 0.32915 0.00658 -0.05045 14 1PY -0.10444 0.10830 0.02313 -0.21616 0.43084 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.17939 0.14419 -0.20628 -0.26398 0.26158 17 8 C 1S 0.37175 0.47549 0.36576 0.23637 0.05417 18 1PX -0.15387 -0.09567 0.16608 0.34243 0.11635 19 1PY -0.02162 0.04957 -0.01549 -0.09804 0.37118 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.15100 0.16818 0.23402 0.26261 -0.14126 22 10 H 1S 0.12398 0.21221 0.21796 0.19462 0.26259 6 7 8 9 10 O O O O O Eigenvalues -- -0.55079 -0.52091 -0.45601 -0.43941 -0.43742 1 1 C 1S 0.01050 0.04943 0.08357 -0.05099 0.00000 2 1PX 0.06171 0.23465 -0.27738 -0.37919 0.00000 3 1PY -0.42694 -0.16744 0.22502 -0.23805 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.55589 5 2 H 1S -0.11681 -0.16693 0.31675 0.23610 0.00000 6 3 C 1S -0.01546 0.04072 -0.03633 0.00185 0.00000 7 1PX -0.27684 0.33480 0.37621 0.29832 0.00000 8 1PY 0.36999 0.36767 -0.15655 0.18269 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.43725 10 4 H 1S -0.08510 -0.33755 -0.11925 -0.27513 0.00000 11 5 H 1S -0.28164 0.15370 0.28794 0.20889 0.00000 12 6 C 1S 0.01044 -0.04947 -0.08351 -0.05122 0.00000 13 1PX 0.42947 -0.21762 0.28319 0.14388 0.00000 14 1PY 0.03937 0.18943 -0.21811 0.42371 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.55571 16 7 H 1S -0.11665 0.16709 -0.31713 0.23546 0.00000 17 8 C 1S -0.01537 -0.04075 0.03641 0.00193 0.00000 18 1PX -0.42401 0.27991 -0.23965 -0.10873 0.00000 19 1PY 0.18330 0.41105 0.33019 -0.33215 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.43702 21 9 H 1S -0.28160 -0.15355 -0.28838 0.20840 0.00000 22 10 H 1S -0.08490 0.33757 0.11982 -0.27498 0.00000 11 12 13 14 15 O V V V V Eigenvalues -- -0.35167 0.01102 0.07397 0.16139 0.18988 1 1 C 1S 0.00000 0.00000 0.00000 0.27637 -0.02249 2 1PX 0.00000 0.00000 0.00000 0.38172 0.30647 3 1PY 0.00000 0.00000 0.00000 0.44316 -0.26186 4 1PZ -0.42459 -0.43702 0.56544 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 0.00000 0.05711 0.39939 6 3 C 1S 0.00000 0.00000 0.00000 -0.01010 -0.09276 7 1PX 0.00000 0.00000 0.00000 0.09274 0.23825 8 1PY 0.00000 0.00000 0.00000 0.10683 -0.21757 9 1PZ -0.56527 0.55572 -0.42481 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.22265 0.08012 11 5 H 1S 0.00000 0.00000 0.00000 -0.09298 -0.24174 12 6 C 1S 0.00000 0.00000 0.00000 -0.27652 -0.02181 13 1PX 0.00000 0.00000 0.00000 0.34243 0.32579 14 1PY 0.00000 0.00000 0.00000 0.47405 -0.23741 15 1PZ 0.42482 -0.43724 -0.56527 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 -0.05667 0.39896 17 8 C 1S 0.00000 0.00000 0.00000 0.01006 -0.09315 18 1PX 0.00000 0.00000 0.00000 0.08245 0.26719 19 1PY 0.00000 0.00000 0.00000 0.11496 -0.18123 20 1PZ 0.56545 0.55589 0.42459 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.09281 -0.24161 22 10 H 1S 0.00000 0.00000 0.00000 -0.22257 0.08049 16 17 18 19 20 V V V V V Eigenvalues -- 0.21342 0.21557 0.21592 0.23005 0.23272 1 1 C 1S -0.34730 -0.29425 -0.26478 -0.01779 -0.04024 2 1PX 0.17845 -0.15097 -0.03277 -0.08737 -0.25265 3 1PY -0.13358 0.31118 0.23491 0.11772 -0.10543 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.45305 0.01803 0.10181 -0.07576 -0.15830 6 3 C 1S 0.12982 0.16373 0.12259 0.42456 -0.19156 7 1PX 0.17190 -0.23920 0.20344 0.10572 0.29260 8 1PY 0.07584 0.38626 0.41650 -0.14905 0.24815 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.06493 -0.00836 0.33794 -0.32292 0.46100 11 5 H 1S -0.26170 0.21764 -0.17669 -0.39240 -0.05597 12 6 C 1S 0.34648 0.30779 -0.24987 -0.01728 0.04054 13 1PX -0.17228 0.34968 -0.21809 -0.13424 -0.04343 14 1PY 0.14247 -0.07298 -0.02659 0.05692 -0.27007 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S -0.45291 -0.02361 0.10145 -0.07535 0.15816 17 8 C 1S -0.12918 -0.17066 0.11429 0.42473 0.19051 18 1PX 0.03264 0.44892 -0.33506 0.17072 0.17302 19 1PY 0.18461 -0.12721 -0.30259 -0.06777 0.34161 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.26156 -0.20740 -0.18866 -0.39281 0.05620 22 10 H 1S -0.06461 -0.00849 0.33837 -0.32385 -0.45964 21 22 V V Eigenvalues -- 0.23405 0.24473 1 1 C 1S -0.30115 0.02251 2 1PX 0.22220 -0.23608 3 1PY 0.13580 0.18694 4 1PZ 0.00000 0.00000 5 2 H 1S 0.33484 -0.21725 6 3 C 1S 0.14713 0.36597 7 1PX -0.32841 0.17965 8 1PY 0.07836 -0.03729 9 1PZ 0.00000 0.00000 10 4 H 1S -0.24414 -0.15248 11 5 H 1S 0.18408 -0.41305 12 6 C 1S -0.30112 -0.02332 13 1PX -0.08071 0.23630 14 1PY -0.24805 -0.18659 15 1PZ 0.00000 0.00000 16 7 H 1S 0.33510 0.21790 17 8 C 1S 0.14817 -0.36552 18 1PX -0.15195 -0.07866 19 1PY 0.30110 0.16645 20 1PZ 0.00000 0.00000 21 9 H 1S 0.18295 0.41330 22 10 H 1S -0.24509 0.15217 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10534 2 1PX -0.05843 1.05616 3 1PY 0.02708 -0.02557 0.97363 4 1PZ 0.00000 0.00000 0.00000 0.97857 5 2 H 1S 0.56163 -0.78259 0.19529 0.00000 0.86234 6 3 C 1S 0.32468 0.16052 -0.48157 0.00000 -0.00907 7 1PX -0.13276 0.06002 0.20063 0.00000 0.01718 8 1PY 0.49525 0.21557 -0.54436 0.00000 -0.01856 9 1PZ 0.00000 0.00000 0.00000 0.96614 0.00000 10 4 H 1S -0.01490 -0.00963 0.00496 0.00000 -0.02251 11 5 H 1S 0.00426 -0.00699 0.01847 0.00000 0.08905 12 6 C 1S 0.26368 0.31764 0.35518 0.00000 -0.02342 13 1PX -0.27152 -0.20631 -0.33805 0.00000 0.01118 14 1PY -0.39148 -0.39541 -0.38174 0.00000 0.02262 15 1PZ 0.00000 0.00000 0.00000 0.25708 0.00000 16 7 H 1S -0.02344 -0.01939 -0.01618 0.00000 -0.01271 17 8 C 1S -0.00324 -0.01647 -0.00310 0.00000 0.03981 18 1PX 0.00789 0.02285 0.02057 0.00000 -0.05216 19 1PY 0.02038 0.00475 0.01782 0.00000 -0.00088 20 1PZ 0.00000 0.00000 0.00000 0.00570 0.00000 21 9 H 1S -0.02031 -0.01749 -0.02109 0.00000 0.00663 22 10 H 1S 0.05297 0.05518 0.05747 0.00000 -0.01326 6 7 8 9 10 6 3 C 1S 1.12016 7 1PX 0.01737 1.13913 8 1PY -0.06062 0.02427 1.04301 9 1PZ 0.00000 0.00000 0.00000 1.02143 10 4 H 1S 0.55666 -0.55036 -0.59577 0.00000 0.85173 11 5 H 1S 0.55319 0.78345 -0.21544 0.00000 -0.00073 12 6 C 1S -0.00325 -0.01800 -0.01242 0.00000 0.05299 13 1PX -0.00081 0.01237 0.01807 0.00000 -0.04307 14 1PY 0.01672 0.00226 0.02829 0.00000 -0.06704 15 1PZ 0.00000 0.00000 0.00000 0.00570 0.00000 16 7 H 1S 0.03980 -0.01127 0.05093 0.00000 -0.01326 17 8 C 1S -0.01939 -0.01384 -0.00487 0.00000 0.00666 18 1PX 0.00152 -0.01163 0.00897 0.00000 0.00275 19 1PY 0.01460 0.01621 -0.00561 0.00000 -0.00469 20 1PZ 0.00000 0.00000 0.00000 -0.25708 0.00000 21 9 H 1S 0.00204 0.00736 0.00989 0.00000 -0.00268 22 10 H 1S 0.00666 0.00520 -0.00158 0.00000 0.00713 11 12 13 14 15 11 5 H 1S 0.84847 12 6 C 1S -0.02032 1.10537 13 1PX 0.01645 -0.03996 0.98966 14 1PY 0.02193 0.05050 -0.04146 1.04011 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97858 16 7 H 1S 0.00663 0.56170 -0.37182 0.71573 0.00000 17 8 C 1S 0.00205 0.32461 0.50573 -0.04414 0.00000 18 1PX -0.00791 -0.51245 -0.60590 0.05638 0.00000 19 1PY -0.00947 0.01389 0.04137 0.12141 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.96614 21 9 H 1S 0.03304 0.00424 -0.01962 0.00252 0.00000 22 10 H 1S -0.00268 -0.01491 -0.00709 0.00819 0.00000 16 17 18 19 20 16 7 H 1S 0.86235 17 8 C 1S -0.00907 1.12019 18 1PX 0.02202 0.06294 1.03719 19 1PY -0.01236 -0.00278 -0.00010 1.14493 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02142 21 9 H 1S 0.08901 0.55322 0.39181 -0.71182 0.00000 22 10 H 1S -0.02250 0.55664 0.45137 0.67389 0.00000 21 22 21 9 H 1S 0.84849 22 10 H 1S -0.00071 0.85175 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10534 2 1PX 0.00000 1.05616 3 1PY 0.00000 0.00000 0.97363 4 1PZ 0.00000 0.00000 0.00000 0.97857 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86234 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.12016 7 1PX 0.00000 1.13913 8 1PY 0.00000 0.00000 1.04301 9 1PZ 0.00000 0.00000 0.00000 1.02143 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85173 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.84847 12 6 C 1S 0.00000 1.10537 13 1PX 0.00000 0.00000 0.98966 14 1PY 0.00000 0.00000 0.00000 1.04011 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97858 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86235 17 8 C 1S 0.00000 1.12019 18 1PX 0.00000 0.00000 1.03719 19 1PY 0.00000 0.00000 0.00000 1.14493 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02142 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.84849 22 10 H 1S 0.00000 0.85175 Gross orbital populations: 1 1 1 C 1S 1.10534 2 1PX 1.05616 3 1PY 0.97363 4 1PZ 0.97857 5 2 H 1S 0.86234 6 3 C 1S 1.12016 7 1PX 1.13913 8 1PY 1.04301 9 1PZ 1.02143 10 4 H 1S 0.85173 11 5 H 1S 0.84847 12 6 C 1S 1.10537 13 1PX 0.98966 14 1PY 1.04011 15 1PZ 0.97858 16 7 H 1S 0.86235 17 8 C 1S 1.12019 18 1PX 1.03719 19 1PY 1.14493 20 1PZ 1.02142 21 9 H 1S 0.84849 22 10 H 1S 0.85175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.113709 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862335 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.323722 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.851734 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.848468 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113712 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.862350 0.000000 0.000000 0.000000 8 C 0.000000 4.323731 0.000000 0.000000 9 H 0.000000 0.000000 0.848491 0.000000 10 H 0.000000 0.000000 0.000000 0.851747 Mulliken charges: 1 1 C -0.113709 2 H 0.137665 3 C -0.323722 4 H 0.148266 5 H 0.151532 6 C -0.113712 7 H 0.137650 8 C -0.323731 9 H 0.151509 10 H 0.148253 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023955 3 C -0.023924 6 C 0.023937 8 C -0.023969 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0570 Y= 0.0452 Z= 0.0000 Tot= 0.0727 N-N= 7.070098925143D+01 E-N=-1.145168236775D+02 KE=-1.311516786602D+01 Symmetry A' KE=-1.164047133038D+01 Symmetry A" KE=-1.474696535640D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034468 -1.014464 2 O -0.940405 -0.918061 3 O -0.809664 -0.795578 4 O -0.676703 -0.666241 5 O -0.620626 -0.584027 6 O -0.550790 -0.482093 7 O -0.520905 -0.489662 8 O -0.456011 -0.443472 9 O -0.439409 -0.426638 10 O -0.437425 -0.402457 11 O -0.351674 -0.334891 12 V 0.011020 -0.246708 13 V 0.073966 -0.204902 14 V 0.161391 -0.165044 15 V 0.189876 -0.192012 16 V 0.213418 -0.227054 17 V 0.215566 -0.130229 18 V 0.215924 -0.165493 19 V 0.230054 -0.221611 20 V 0.232720 -0.178875 21 V 0.234048 -0.179216 22 V 0.244728 -0.191822 Total kinetic energy from orbitals=-1.311516786602D+01 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RPM6|ZDO|C4H6|JAG115|17-Nov-2017|0 ||# opt pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint ||Title Card Required||0,1|C,-4.6560706249,1.7588822492,0.|H,-5.749797 1744,1.8051086363,0.|C,-3.9328543512,2.8812828999,0.|H,-4.3751527576,3 .8669107849,0.|H,-2.8522949646,2.9004327457,0.|C,-4.1085093404,0.39658 84578,0.|H,-4.8655047048,-0.3940085446,0.|C,-2.8094976697,0.0870145237 ,0.|H,-2.0162413164,0.8209223037,0.|H,-2.4464778359,-0.9305308865,0.|| Version=EM64W-G09RevD.01|State=1-A'|HF=0.0469143|RMSD=4.158e-009|RMSF= 5.378e-005|Dipole=-0.0265117,-0.0107462,0.|PG=CS [SG(C4H6)]||@ Sometimes the fool who rushes in gets the job done. -- Al Bernstein Job cpu time: 0 days 0 hours 1 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 17 10:49:18 2017.