Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8080. 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-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Butadiene + Ethene\but adiene_initial_pm6_NEW.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine gfprint pop=f ull ---------------------------------------------------------------------- 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 0. 0.93516 0.13 H -0.5039 1.90709 0.5 C 1.3335 0.86579 -0.08 H 1.96876 1.73966 0.11 H 1.88732 -0.06221 -0.46 C -0.90949 -0.21762 -0.13 H -1.972 0.04627 -0.5 C -0.5317 -1.49837 0.08 H 0.49971 -1.82103 0.46 H -1.23375 -2.31954 -0.11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1556 estimate D2E/DX2 ! ! R2 R(1,3) 1.3517 estimate D2E/DX2 ! ! R3 R(1,6) 1.4912 estimate D2E/DX2 ! ! R4 R(3,4) 1.097 estimate D2E/DX2 ! ! R5 R(3,5) 1.1456 estimate D2E/DX2 ! ! R6 R(6,7) 1.1556 estimate D2E/DX2 ! ! R7 R(6,8) 1.3517 estimate D2E/DX2 ! ! R8 R(8,9) 1.1456 estimate D2E/DX2 ! ! R9 R(8,10) 1.0969 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.5383 estimate D2E/DX2 ! ! A2 A(2,1,6) 116.1076 estimate D2E/DX2 ! ! A3 A(3,1,6) 122.3387 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.233 estimate D2E/DX2 ! ! A5 A(1,3,5) 124.7534 estimate D2E/DX2 ! ! A6 A(4,3,5) 115.013 estimate D2E/DX2 ! ! A7 A(1,6,7) 116.1075 estimate D2E/DX2 ! ! A8 A(1,6,8) 122.3386 estimate D2E/DX2 ! ! A9 A(7,6,8) 121.5385 estimate D2E/DX2 ! ! A10 A(6,8,9) 124.7535 estimate D2E/DX2 ! ! A11 A(6,8,10) 120.2327 estimate D2E/DX2 ! ! A12 A(9,8,10) 115.0133 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.6484 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -179.0519 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 179.1661 estimate D2E/DX2 ! ! D4 D(6,1,3,5) -0.5343 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 31.9626 estimate D2E/DX2 ! ! D6 D(2,1,6,8) -146.6305 estimate D2E/DX2 ! ! D7 D(3,1,6,7) -146.6305 estimate D2E/DX2 ! ! D8 D(3,1,6,8) 34.7764 estimate D2E/DX2 ! ! D9 D(1,6,8,9) -0.5343 estimate D2E/DX2 ! ! D10 D(1,6,8,10) 179.166 estimate D2E/DX2 ! ! D11 D(7,6,8,9) -179.052 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 0.6483 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 0.935158 0.130000 2 1 0 -0.503902 1.907093 0.500000 3 6 0 1.333496 0.865790 -0.080000 4 1 0 1.968755 1.739660 0.110000 5 1 0 1.887317 -0.062206 -0.460000 6 6 0 -0.909485 -0.217623 -0.130000 7 1 0 -1.972000 0.046266 -0.500000 8 6 0 -0.531699 -1.498366 0.080000 9 1 0 0.499705 -1.821028 0.460000 10 1 0 -1.233746 -2.319538 -0.110000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.155627 0.000000 3 C 1.351711 2.190147 0.000000 4 H 2.126880 2.508818 1.096952 0.000000 5 H 2.214678 3.243095 1.145554 1.891627 0.000000 6 C 1.491196 2.252957 2.491435 3.488957 2.820489 7 H 2.252956 2.572545 3.431373 4.332347 3.861048 8 C 2.491434 3.431373 3.015590 4.091208 2.864576 9 H 2.820490 3.861051 2.864576 3.867700 2.421843 10 H 3.488950 4.332341 4.091203 5.175085 3.867697 6 7 8 9 10 6 C 0.000000 7 H 1.155628 0.000000 8 C 1.351712 2.190150 0.000000 9 H 2.214684 3.243102 1.145559 0.000000 10 H 2.126874 2.508814 1.096947 1.891630 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.735228 0.579228 0.123920 2 1 0 1.189212 1.576840 0.490175 3 6 0 1.504958 -0.510644 -0.092458 4 1 0 2.586027 -0.468108 0.088601 5 1 0 1.116303 -1.520231 -0.469255 6 6 0 -0.735229 0.579228 -0.123919 7 1 0 -1.189212 1.576841 -0.490175 8 6 0 -1.504958 -0.510645 0.092458 9 1 0 -1.116301 -1.520237 0.469254 10 1 0 -2.586023 -0.468106 -0.088602 --------------------------------------------------------------------- Rotational constants (GHZ): 19.4949278 5.7631964 4.5699788 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.389378832119 1.094581638445 0.234174383627 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 2.247285449567 2.979794993947 0.926297360738 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 2.843958327530 -0.964976533827 -0.174720654876 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 4.886883404062 -0.884596632669 0.167432018699 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 2.109507735525 -2.872819709704 -0.886763291129 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 -1.389381525819 1.094582255962 -0.234173722283 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 -2.247285352007 2.979797902119 -0.926295621849 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 -2.843957872782 -0.964979590965 0.174720087729 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 -2.109503335723 -2.872831691354 0.886761577472 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 -4.886874467709 -0.884591480033 -0.167432609111 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 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.9306259636 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.573394532776E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 1.0044 ********************************************************************** 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 -- -1.00565 -0.91561 -0.77948 -0.65935 -0.60443 Alpha occ. eigenvalues -- -0.53473 -0.51938 -0.45918 -0.43014 -0.41251 Alpha occ. eigenvalues -- -0.34899 Alpha virt. eigenvalues -- 0.01887 0.06836 0.16140 0.18405 0.19478 Alpha virt. eigenvalues -- 0.21343 0.21383 0.21853 0.23026 0.23066 Alpha virt. eigenvalues -- 0.23268 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.00565 -0.91561 -0.77948 -0.65935 -0.60443 1 1 C 1S 0.50615 0.32916 -0.29719 0.31132 0.01214 2 1PX -0.05675 0.22273 0.23433 0.15348 0.29623 3 1PY -0.10437 -0.11125 -0.23148 0.13390 0.29729 4 1PZ -0.03469 -0.01328 -0.00648 0.09804 0.08942 5 2 H 1S 0.16348 0.13525 -0.19135 0.26840 0.26852 6 3 C 1S 0.37506 0.47674 0.37022 -0.24166 0.03342 7 1PX -0.11205 -0.01675 0.10933 -0.13165 0.35439 8 1PY 0.11400 0.11197 -0.13074 0.30617 0.14578 9 1PZ 0.02077 0.02649 -0.01187 0.09142 0.07457 10 4 H 1S 0.12617 0.21571 0.23036 -0.18780 0.25406 11 5 H 1S 0.13854 0.15449 0.21728 -0.25857 -0.15983 12 6 C 1S 0.50615 -0.32916 -0.29719 -0.31132 0.01214 13 1PX 0.05675 0.22273 -0.23433 0.15347 -0.29623 14 1PY -0.10437 0.11125 -0.23148 -0.13390 0.29729 15 1PZ 0.03469 -0.01328 0.00647 0.09804 -0.08942 16 7 H 1S 0.16348 -0.13525 -0.19135 -0.26839 0.26852 17 8 C 1S 0.37506 -0.47674 0.37022 0.24166 0.03341 18 1PX 0.11205 -0.01675 -0.10933 -0.13165 -0.35439 19 1PY 0.11400 -0.11197 -0.13074 -0.30616 0.14579 20 1PZ -0.02077 0.02649 0.01187 0.09142 -0.07457 21 9 H 1S 0.13854 -0.15449 0.21728 0.25856 -0.15983 22 10 H 1S 0.12617 -0.21571 0.23036 0.18780 0.25406 6 7 8 9 10 O O O O O Eigenvalues -- -0.53473 -0.51938 -0.45918 -0.43014 -0.41251 1 1 C 1S 0.00028 -0.04949 0.08801 -0.04103 -0.02026 2 1PX 0.28527 -0.01738 -0.03320 0.41957 -0.08036 3 1PY -0.32049 0.26114 0.24554 0.13131 -0.27957 4 1PZ -0.00519 0.20880 0.22705 0.09287 0.43932 5 2 H 1S -0.12548 0.17890 0.27369 0.24317 -0.13217 6 3 C 1S -0.03117 -0.03209 -0.00411 0.01118 0.03913 7 1PX -0.13187 0.46008 -0.17750 -0.31992 -0.11980 8 1PY 0.41986 -0.04567 -0.38731 -0.10193 -0.03796 9 1PZ 0.13140 0.13608 -0.04989 -0.08466 0.43018 10 4 H 1S -0.09222 0.32628 -0.15194 -0.27008 -0.01925 11 5 H 1S -0.28234 -0.11701 0.31193 0.21049 -0.04193 12 6 C 1S 0.00028 0.04949 -0.08801 -0.04103 0.02026 13 1PX -0.28527 -0.01738 -0.03320 -0.41958 -0.08036 14 1PY -0.32049 -0.26114 -0.24554 0.13131 0.27957 15 1PZ 0.00519 0.20880 0.22705 -0.09287 0.43932 16 7 H 1S -0.12548 -0.17890 -0.27369 0.24317 0.13217 17 8 C 1S -0.03117 0.03209 0.00411 0.01119 -0.03913 18 1PX 0.13187 0.46008 -0.17751 0.31992 -0.11980 19 1PY 0.41986 0.04567 0.38731 -0.10192 0.03796 20 1PZ -0.13140 0.13607 -0.04989 0.08466 0.43017 21 9 H 1S -0.28234 0.11701 -0.31193 0.21049 0.04193 22 10 H 1S -0.09222 -0.32628 0.15194 -0.27007 0.01925 11 12 13 14 15 O V V V V Eigenvalues -- -0.34899 0.01887 0.06836 0.16140 0.18405 1 1 C 1S -0.00764 0.00178 0.00635 -0.27311 -0.12222 2 1PX 0.06328 0.07115 -0.07833 0.58012 -0.05237 3 1PY 0.08618 0.12668 -0.17326 -0.00703 -0.31900 4 1PZ -0.41926 -0.42440 0.51976 0.09213 -0.15351 5 2 H 1S -0.04317 0.04016 0.05050 -0.04384 0.44222 6 3 C 1S 0.01918 -0.01701 -0.02603 -0.00619 0.01108 7 1PX 0.05460 -0.06562 0.08375 0.14325 -0.04827 8 1PY 0.18231 -0.18419 0.09744 0.00867 -0.25304 9 1PZ -0.52356 0.50853 -0.41694 0.02562 -0.06335 10 4 H 1S -0.01262 0.00466 0.00881 -0.21308 0.07236 11 5 H 1S -0.00307 -0.00163 -0.00273 0.10824 -0.29272 12 6 C 1S -0.00764 -0.00178 0.00635 0.27311 -0.12223 13 1PX -0.06328 0.07115 0.07833 0.58012 0.05237 14 1PY 0.08618 -0.12668 -0.17326 0.00703 -0.31901 15 1PZ 0.41926 -0.42440 -0.51976 0.09213 0.15351 16 7 H 1S -0.04317 -0.04015 0.05050 0.04384 0.44223 17 8 C 1S 0.01918 0.01701 -0.02603 0.00619 0.01109 18 1PX -0.05460 -0.06562 -0.08375 0.14325 0.04828 19 1PY 0.18231 0.18419 0.09744 -0.00868 -0.25305 20 1PZ 0.52356 0.50854 0.41694 0.02562 0.06335 21 9 H 1S -0.00307 0.00163 -0.00273 -0.10825 -0.29273 22 10 H 1S -0.01262 -0.00466 0.00881 0.21308 0.07236 16 17 18 19 20 V V V V V Eigenvalues -- 0.19478 0.21343 0.21383 0.21853 0.23026 1 1 C 1S -0.34389 0.23910 0.28450 -0.16364 0.23386 2 1PX -0.02982 0.16868 0.14228 -0.09984 0.21315 3 1PY -0.21547 -0.27183 -0.20812 -0.11642 -0.02306 4 1PZ -0.04715 -0.08897 -0.02353 -0.06703 0.01453 5 2 H 1S 0.46518 0.01323 -0.07854 0.22798 -0.19385 6 3 C 1S 0.15662 -0.22548 -0.03667 -0.28008 -0.29936 7 1PX -0.13271 0.41281 0.14791 -0.08552 -0.20050 8 1PY -0.06038 -0.12987 -0.44181 0.29146 -0.23123 9 1PZ -0.05176 0.03613 -0.12513 0.07994 -0.09887 10 4 H 1S 0.01659 -0.22622 -0.06550 0.25367 0.40517 11 5 H 1S -0.25899 0.20465 -0.33208 0.38965 -0.06790 12 6 C 1S 0.34389 0.23898 -0.28462 -0.16359 0.23393 13 1PX -0.02982 -0.16862 0.14236 0.09984 -0.21297 14 1PY 0.21545 -0.27176 0.20821 -0.11648 -0.02323 15 1PZ -0.04714 0.08896 -0.02355 0.06704 -0.01446 16 7 H 1S -0.46516 0.01328 0.07858 0.22799 -0.19371 17 8 C 1S -0.15663 -0.22547 0.03672 -0.28009 -0.29932 18 1PX -0.13271 -0.41274 0.14809 0.08548 0.20018 19 1PY 0.06037 -0.12969 0.44191 0.29140 -0.23117 20 1PZ -0.05176 -0.03618 -0.12513 -0.07993 0.09880 21 9 H 1S 0.25899 0.20479 0.33206 0.38961 -0.06776 22 10 H 1S -0.01659 -0.22619 0.06563 0.25365 0.40486 21 22 V V Eigenvalues -- 0.23066 0.23268 1 1 C 1S -0.10145 -0.00550 2 1PX 0.13962 -0.19157 3 1PY 0.34904 0.18810 4 1PZ 0.10311 0.00695 5 2 H 1S -0.23647 -0.05707 6 3 C 1S 0.17071 0.39545 7 1PX -0.34591 0.20198 8 1PY -0.06747 0.05234 9 1PZ -0.06750 0.05216 10 4 H 1S 0.19445 -0.44760 11 5 H 1S -0.29328 -0.14644 12 6 C 1S 0.10129 0.00558 13 1PX 0.13977 -0.19164 14 1PY -0.34901 -0.18811 15 1PZ 0.10311 0.00695 16 7 H 1S 0.23660 0.05700 17 8 C 1S -0.17048 -0.39557 18 1PX -0.34604 0.20207 19 1PY 0.06761 -0.05243 20 1PZ -0.06757 0.05220 21 9 H 1S 0.29330 0.14641 22 10 H 1S -0.19474 0.44777 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12455 2 1PX 0.01654 0.97668 3 1PY 0.06571 0.02883 1.03438 4 1PZ 0.02348 0.00703 0.02298 0.98321 5 2 H 1S 0.55835 0.31734 0.69450 0.25371 0.85378 6 3 C 1S 0.32346 0.27806 -0.41505 -0.07946 -0.01434 7 1PX -0.30940 -0.09569 0.38199 -0.05319 0.00856 8 1PY 0.40469 0.36651 -0.27681 -0.32754 -0.02876 9 1PZ 0.07959 -0.05676 -0.32658 0.86333 -0.01367 10 4 H 1S -0.01392 0.00361 0.01235 0.00287 -0.02139 11 5 H 1S -0.00126 -0.01389 0.02308 0.00472 0.09276 12 6 C 1S 0.26107 -0.46609 -0.01195 -0.08411 -0.02559 13 1PX 0.46609 -0.65258 -0.00663 -0.14455 -0.03837 14 1PY -0.01195 0.00663 0.08660 0.01474 0.00745 15 1PZ 0.08411 -0.14455 -0.01474 0.20853 0.01007 16 7 H 1S -0.02559 0.03837 0.00745 -0.01007 -0.00505 17 8 C 1S -0.00504 0.01147 0.00784 0.00241 0.03534 18 1PX -0.02046 0.03005 -0.00484 0.01499 0.03928 19 1PY 0.00024 0.01199 -0.00531 0.01494 0.01859 20 1PZ -0.01024 -0.00462 -0.02417 -0.00462 -0.05853 21 9 H 1S -0.01907 0.02702 -0.00072 0.00246 0.00685 22 10 H 1S 0.05245 -0.07697 -0.00419 -0.01271 -0.01378 6 7 8 9 10 6 3 C 1S 1.13715 7 1PX 0.03395 1.09594 8 1PY -0.06107 0.04379 1.06211 9 1PZ -0.01198 0.02284 0.02175 1.03960 10 4 H 1S 0.55666 0.79892 0.03829 0.13686 0.85370 11 5 H 1S 0.55025 -0.30283 -0.70443 -0.26800 -0.01346 12 6 C 1S -0.00504 0.02046 0.00024 0.01024 0.05245 13 1PX -0.01147 0.03005 -0.01199 -0.00462 0.07697 14 1PY 0.00784 0.00484 -0.00531 0.02417 -0.00419 15 1PZ -0.00241 0.01499 -0.01494 -0.00462 0.01271 16 7 H 1S 0.03534 -0.03928 0.01859 0.05853 -0.01378 17 8 C 1S -0.01590 0.01353 0.01506 -0.02481 0.00616 18 1PX -0.01353 0.00464 -0.00338 0.00695 0.00308 19 1PY 0.01506 0.00338 0.02288 -0.08919 -0.00704 20 1PZ 0.02481 0.00695 0.08919 -0.17914 -0.00789 21 9 H 1S 0.00237 -0.01191 -0.00146 0.00827 -0.00192 22 10 H 1S 0.00616 -0.00308 -0.00704 0.00789 0.00684 11 12 13 14 15 11 5 H 1S 0.83891 12 6 C 1S -0.01907 1.12455 13 1PX -0.02702 -0.01654 0.97668 14 1PY -0.00072 0.06571 -0.02883 1.03438 15 1PZ -0.00246 -0.02348 0.00703 -0.02298 0.98321 16 7 H 1S 0.00685 0.55835 -0.31734 0.69450 -0.25371 17 8 C 1S 0.00237 0.32346 -0.27805 -0.41505 0.07946 18 1PX 0.01191 0.30940 -0.09569 -0.38199 -0.05319 19 1PY -0.00146 0.40469 -0.36651 -0.27681 0.32753 20 1PZ -0.00827 -0.07959 -0.05676 0.32657 0.86334 21 9 H 1S 0.02501 -0.00126 0.01389 0.02308 -0.00472 22 10 H 1S -0.00192 -0.01392 -0.00361 0.01235 -0.00287 16 17 18 19 20 16 7 H 1S 0.85378 17 8 C 1S -0.01434 1.13715 18 1PX -0.00856 -0.03395 1.09594 19 1PY -0.02876 -0.06107 -0.04379 1.06211 20 1PZ 0.01367 0.01198 0.02284 -0.02175 1.03960 21 9 H 1S 0.09276 0.55025 0.30283 -0.70443 0.26800 22 10 H 1S -0.02139 0.55666 -0.79892 0.03829 -0.13686 21 22 21 9 H 1S 0.83891 22 10 H 1S -0.01346 0.85370 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12455 2 1PX 0.00000 0.97668 3 1PY 0.00000 0.00000 1.03438 4 1PZ 0.00000 0.00000 0.00000 0.98321 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85378 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 1.13715 7 1PX 0.00000 1.09594 8 1PY 0.00000 0.00000 1.06211 9 1PZ 0.00000 0.00000 0.00000 1.03960 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85370 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 0.83891 12 6 C 1S 0.00000 1.12455 13 1PX 0.00000 0.00000 0.97668 14 1PY 0.00000 0.00000 0.00000 1.03438 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.98321 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 0.85378 17 8 C 1S 0.00000 1.13715 18 1PX 0.00000 0.00000 1.09594 19 1PY 0.00000 0.00000 0.00000 1.06211 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.03960 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 0.83891 22 10 H 1S 0.00000 0.85370 Gross orbital populations: 1 1 1 C 1S 1.12455 2 1PX 0.97668 3 1PY 1.03438 4 1PZ 0.98321 5 2 H 1S 0.85378 6 3 C 1S 1.13715 7 1PX 1.09594 8 1PY 1.06211 9 1PZ 1.03960 10 4 H 1S 0.85370 11 5 H 1S 0.83891 12 6 C 1S 1.12455 13 1PX 0.97668 14 1PY 1.03438 15 1PZ 0.98321 16 7 H 1S 0.85378 17 8 C 1S 1.13715 18 1PX 1.09594 19 1PY 1.06211 20 1PZ 1.03960 21 9 H 1S 0.83891 22 10 H 1S 0.85370 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.118819 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.853777 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.334798 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.853697 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.838909 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.118819 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 0.853777 0.000000 0.000000 0.000000 8 C 0.000000 4.334797 0.000000 0.000000 9 H 0.000000 0.000000 0.838908 0.000000 10 H 0.000000 0.000000 0.000000 0.853698 Mulliken charges: 1 1 C -0.118819 2 H 0.146223 3 C -0.334798 4 H 0.146303 5 H 0.161091 6 C -0.118819 7 H 0.146223 8 C -0.334797 9 H 0.161092 10 H 0.146302 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027404 3 C -0.027404 6 C 0.027404 8 C -0.027403 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1501 Z= 0.0000 Tot= 0.1501 N-N= 6.993062596357D+01 E-N=-1.134675887801D+02 KE=-1.294006030523D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.005654 -0.989613 2 O -0.915607 -0.898625 3 O -0.779482 -0.772004 4 O -0.659354 -0.657843 5 O -0.604426 -0.576854 6 O -0.534732 -0.477663 7 O -0.519383 -0.490754 8 O -0.459182 -0.456875 9 O -0.430144 -0.425258 10 O -0.412506 -0.387904 11 O -0.348993 -0.336638 12 V 0.018873 -0.244882 13 V 0.068355 -0.213006 14 V 0.161399 -0.167875 15 V 0.184053 -0.225652 16 V 0.194779 -0.246602 17 V 0.213427 -0.153638 18 V 0.213828 -0.156054 19 V 0.218526 -0.215455 20 V 0.230261 -0.191934 21 V 0.230658 -0.165363 22 V 0.232679 -0.198767 Total kinetic energy from orbitals=-1.294006030523D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002073886 0.001378099 -0.003865854 2 1 0.013476249 -0.027753787 -0.010114376 3 6 -0.009432018 -0.007180277 -0.000941414 4 1 -0.002120256 -0.009940451 -0.002733512 5 1 -0.017381463 0.026532700 0.010874879 6 6 -0.000856687 -0.002337588 0.003866051 7 1 0.030128047 -0.006647967 0.010114488 8 6 0.004790027 0.010845525 0.000941919 9 1 -0.029851030 0.010730480 -0.010875498 10 1 0.009173244 0.004373267 0.002733317 ------------------------------------------------------------------- Cartesian Forces: Max 0.030128047 RMS 0.012785308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033506337 RMS 0.014724344 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 --- 0.00882 0.01854 0.01854 0.02728 0.02728 Eigenvalues --- 0.02728 0.02728 0.15997 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22001 0.22001 Eigenvalues --- 0.28210 0.28210 0.29107 0.29108 0.33319 Eigenvalues --- 0.34021 0.34022 0.54659 0.54659 RFO step: Lambda=-2.07513916D-02 EMin= 8.82400877D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05705425 RMS(Int)= 0.00046972 Iteration 2 RMS(Cart)= 0.00088317 RMS(Int)= 0.00000535 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.18382 -0.03246 0.00000 -0.10717 -0.10717 2.07665 R2 2.55436 -0.03015 0.00000 -0.05313 -0.05313 2.50123 R3 2.81795 -0.02246 0.00000 -0.06345 -0.06345 2.75450 R4 2.07294 -0.00962 0.00000 -0.02665 -0.02665 2.04629 R5 2.16478 -0.03350 0.00000 -0.10744 -0.10744 2.05734 R6 2.18382 -0.03246 0.00000 -0.10717 -0.10717 2.07665 R7 2.55437 -0.03015 0.00000 -0.05314 -0.05314 2.50123 R8 2.16479 -0.03351 0.00000 -0.10745 -0.10745 2.05734 R9 2.07293 -0.00962 0.00000 -0.02665 -0.02665 2.04628 A1 2.12124 -0.00257 0.00000 -0.00942 -0.00942 2.11182 A2 2.02646 -0.00431 0.00000 -0.01906 -0.01907 2.00739 A3 2.13521 0.00688 0.00000 0.02862 0.02861 2.16383 A4 2.09846 0.00686 0.00000 0.03797 0.03797 2.13643 A5 2.17736 -0.00488 0.00000 -0.02700 -0.02700 2.15036 A6 2.00736 -0.00198 0.00000 -0.01097 -0.01097 1.99638 A7 2.02646 -0.00431 0.00000 -0.01906 -0.01907 2.00739 A8 2.13521 0.00688 0.00000 0.02862 0.02862 2.16383 A9 2.12125 -0.00257 0.00000 -0.00942 -0.00943 2.11182 A10 2.17736 -0.00488 0.00000 -0.02700 -0.02700 2.15036 A11 2.09846 0.00686 0.00000 0.03797 0.03797 2.13643 A12 2.00736 -0.00198 0.00000 -0.01098 -0.01098 1.99638 D1 0.01132 0.00000 0.00000 -0.00063 -0.00063 0.01068 D2 -3.12505 0.00004 0.00000 0.00023 0.00023 -3.12482 D3 3.12704 0.00026 0.00000 0.00597 0.00598 3.13301 D4 -0.00932 0.00030 0.00000 0.00683 0.00684 -0.00249 D5 0.55785 0.00050 0.00000 0.01422 0.01421 0.57206 D6 -2.55919 0.00023 0.00000 0.00787 0.00787 -2.55131 D7 -2.55918 0.00023 0.00000 0.00787 0.00787 -2.55131 D8 0.60696 -0.00003 0.00000 0.00153 0.00154 0.60850 D9 -0.00933 0.00030 0.00000 0.00683 0.00684 -0.00249 D10 3.12704 0.00026 0.00000 0.00597 0.00598 3.13301 D11 -3.12505 0.00004 0.00000 0.00024 0.00023 -3.12482 D12 0.01132 0.00000 0.00000 -0.00063 -0.00063 0.01068 Item Value Threshold Converged? Maximum Force 0.033506 0.000450 NO RMS Force 0.014724 0.000300 NO Maximum Displacement 0.164315 0.001800 NO RMS Displacement 0.057031 0.001200 NO Predicted change in Energy=-1.104780D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010069 0.907423 0.121325 2 1 0 -0.485146 1.822175 0.475732 3 6 0 1.317883 0.874429 -0.079758 4 1 0 1.954771 1.731148 0.101811 5 1 0 1.843021 -0.006805 -0.444340 6 6 0 -0.880167 -0.220961 -0.121325 7 1 0 -1.885048 0.047786 -0.475731 8 6 0 -0.543734 -1.485191 0.079758 9 1 0 0.435513 -1.790837 0.444339 10 1 0 -1.228721 -2.303961 -0.101810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098915 0.000000 3 C 1.323594 2.111328 0.000000 4 H 2.112053 2.470080 1.082848 0.000000 5 H 2.124971 3.100333 1.088697 1.825170 0.000000 6 C 1.457618 2.164931 2.456223 3.449259 2.750629 7 H 2.164930 2.452237 3.331502 4.232195 3.728601 8 C 2.456223 3.331502 3.009796 4.072818 2.856030 9 H 2.750626 3.728599 2.856028 3.850954 2.440000 10 H 3.449258 4.232194 4.072818 5.143752 3.850955 6 7 8 9 10 6 C 0.000000 7 H 1.098915 0.000000 8 C 1.323594 2.111329 0.000000 9 H 2.124970 3.100333 1.088698 0.000000 10 H 2.112052 2.470080 1.082847 1.825171 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719106 0.556636 0.118526 2 1 0 1.131909 1.512009 0.471328 3 6 0 1.502461 -0.490544 -0.085609 4 1 0 2.570238 -0.459910 0.091803 5 1 0 1.134468 -1.448648 -0.448761 6 6 0 -0.719107 0.556636 -0.118526 7 1 0 -1.131909 1.512009 -0.471328 8 6 0 -1.502461 -0.490544 0.085609 9 1 0 -1.134465 -1.448648 0.448760 10 1 0 -2.570237 -0.459911 -0.091802 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1943298 5.8449576 4.6991018 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.8920281817 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Butadiene + Ethene\butadiene_initial_pm6_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.001794 0.000000 Ang= 0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.471931446978E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010272784 0.009599218 0.003258028 2 1 0.000180856 -0.001712232 -0.000216689 3 6 0.016525159 -0.000403945 -0.002570893 4 1 0.001258856 -0.001785197 -0.000802241 5 1 -0.000274569 0.003703966 0.001156377 6 6 -0.011726133 0.007757095 -0.003258019 7 1 0.001707228 0.000222503 0.000216684 8 6 0.004238771 -0.015977056 0.002570972 9 1 -0.003666335 -0.000595044 -0.001156408 10 1 0.002028950 -0.000809308 0.000802188 ------------------------------------------------------------------- Cartesian Forces: Max 0.016525159 RMS 0.005840646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017599849 RMS 0.005062301 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= -1.01D-02 DEPred=-1.10D-02 R= 9.18D-01 TightC=F SS= 1.41D+00 RLast= 2.55D-01 DXNew= 5.0454D-01 7.6352D-01 Trust test= 9.18D-01 RLast= 2.55D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00882 0.01857 0.01857 0.02728 0.02728 Eigenvalues --- 0.02728 0.02728 0.15523 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16106 0.21066 0.22000 Eigenvalues --- 0.25595 0.28210 0.28646 0.29108 0.33900 Eigenvalues --- 0.34022 0.35576 0.54659 0.69118 RFO step: Lambda=-1.76015314D-03 EMin= 8.82093316D-03 Quartic linear search produced a step of -0.04459. Iteration 1 RMS(Cart)= 0.03726231 RMS(Int)= 0.00024965 Iteration 2 RMS(Cart)= 0.00033141 RMS(Int)= 0.00000272 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07665 -0.00158 0.00478 -0.01932 -0.01454 2.06211 R2 2.50123 0.01760 0.00237 0.02386 0.02623 2.52746 R3 2.75450 0.01195 0.00283 0.02581 0.02864 2.78314 R4 2.04629 -0.00081 0.00119 -0.00571 -0.00452 2.04177 R5 2.05734 -0.00352 0.00479 -0.02550 -0.02071 2.03663 R6 2.07665 -0.00158 0.00478 -0.01932 -0.01454 2.06211 R7 2.50123 0.01760 0.00237 0.02386 0.02623 2.52746 R8 2.05734 -0.00352 0.00479 -0.02550 -0.02071 2.03663 R9 2.04628 -0.00081 0.00119 -0.00570 -0.00452 2.04177 A1 2.11182 -0.00087 0.00042 -0.00390 -0.00348 2.10834 A2 2.00739 -0.00221 0.00085 -0.01312 -0.01227 1.99512 A3 2.16383 0.00308 -0.00128 0.01708 0.01581 2.17963 A4 2.13643 0.00184 -0.00169 0.01601 0.01432 2.15075 A5 2.15036 0.00079 0.00120 0.00096 0.00216 2.15252 A6 1.99638 -0.00263 0.00049 -0.01699 -0.01650 1.97988 A7 2.00739 -0.00221 0.00085 -0.01312 -0.01227 1.99512 A8 2.16383 0.00308 -0.00128 0.01708 0.01581 2.17963 A9 2.11182 -0.00087 0.00042 -0.00390 -0.00348 2.10834 A10 2.15036 0.00079 0.00120 0.00096 0.00216 2.15252 A11 2.13643 0.00184 -0.00169 0.01601 0.01432 2.15075 A12 1.99638 -0.00263 0.00049 -0.01699 -0.01650 1.97988 D1 0.01068 -0.00006 0.00003 -0.00271 -0.00268 0.00800 D2 -3.12482 0.00004 -0.00001 0.00084 0.00083 -3.12399 D3 3.13301 0.00000 -0.00027 0.00160 0.00134 3.13435 D4 -0.00249 0.00010 -0.00030 0.00514 0.00484 0.00236 D5 0.57206 0.00034 -0.00063 0.03126 0.03062 0.60268 D6 -2.55131 0.00027 -0.00035 0.02712 0.02676 -2.52455 D7 -2.55131 0.00027 -0.00035 0.02712 0.02676 -2.52455 D8 0.60850 0.00021 -0.00007 0.02297 0.02291 0.63141 D9 -0.00249 0.00010 -0.00030 0.00514 0.00484 0.00236 D10 3.13301 0.00000 -0.00027 0.00160 0.00134 3.13435 D11 -3.12482 0.00004 -0.00001 0.00084 0.00083 -3.12399 D12 0.01068 -0.00006 0.00003 -0.00271 -0.00268 0.00800 Item Value Threshold Converged? Maximum Force 0.017600 0.000450 NO RMS Force 0.005062 0.000300 NO Maximum Displacement 0.096640 0.001800 NO RMS Displacement 0.037267 0.001200 NO Predicted change in Energy=-9.015009D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017166 0.911400 0.122318 2 1 0 -0.484342 1.808914 0.487993 3 6 0 1.338198 0.902031 -0.086545 4 1 0 1.972609 1.757305 0.096260 5 1 0 1.872403 0.044335 -0.461383 6 6 0 -0.882383 -0.228788 -0.122318 7 1 0 -1.871964 0.050090 -0.487992 8 6 0 -0.565851 -1.511371 0.086545 9 1 0 0.392614 -1.831313 0.461381 10 1 0 -1.250009 -2.327397 -0.096260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091220 0.000000 3 C 1.337474 2.115227 0.000000 4 H 2.130725 2.488519 1.080457 0.000000 5 H 2.129416 3.093429 1.077739 1.804237 0.000000 6 C 1.472774 2.164057 2.492190 3.484726 2.788980 7 H 2.164057 2.443666 3.345460 4.246960 3.744466 8 C 2.492190 3.345460 3.078940 4.138613 2.943727 9 H 2.788978 3.744464 2.943726 3.938004 2.561118 10 H 3.484726 4.246960 4.138613 5.206450 3.938005 6 7 8 9 10 6 C 0.000000 7 H 1.091220 0.000000 8 C 1.337474 2.115227 0.000000 9 H 2.129415 3.093428 1.077739 0.000000 10 H 2.130726 2.488520 1.080457 1.804237 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726067 0.554181 0.122853 2 1 0 1.119791 1.503818 0.488818 3 6 0 1.537099 -0.488743 -0.085412 4 1 0 2.601373 -0.457060 0.098178 5 1 0 1.194894 -1.439387 -0.460502 6 6 0 -0.726067 0.554181 -0.122853 7 1 0 -1.119791 1.503818 -0.488818 8 6 0 -1.537099 -0.488743 0.085412 9 1 0 -1.194893 -1.439386 0.460501 10 1 0 -2.601373 -0.457061 -0.098177 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3142568 5.6235901 4.5672549 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.5644004024 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Butadiene + Ethene\butadiene_initial_pm6_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.001602 0.000000 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.465780243043E-01 A.U. after 11 cycles NFock= 10 Conv=0.25D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003546997 -0.002341905 -0.000845112 2 1 -0.000902106 0.000897826 0.000674465 3 6 -0.005507262 -0.000020388 0.000711488 4 1 -0.000367285 -0.000184232 -0.000091140 5 1 0.000993452 -0.001185725 -0.000399141 6 6 0.003103030 -0.002904732 0.000845123 7 1 -0.001083155 0.000668396 -0.000674481 8 6 -0.001261915 0.005361065 -0.000711553 9 1 0.001384513 -0.000690410 0.000399209 10 1 0.000093731 0.000400104 0.000091142 ------------------------------------------------------------------- Cartesian Forces: Max 0.005507262 RMS 0.001904782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004846000 RMS 0.001553187 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= -6.15D-04 DEPred=-9.02D-04 R= 6.82D-01 TightC=F SS= 1.41D+00 RLast= 9.09D-02 DXNew= 8.4853D-01 2.7279D-01 Trust test= 6.82D-01 RLast= 9.09D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00876 0.01859 0.01860 0.02727 0.02728 Eigenvalues --- 0.02728 0.02731 0.15163 0.15999 0.16000 Eigenvalues --- 0.16000 0.16027 0.16134 0.22000 0.22732 Eigenvalues --- 0.27427 0.28210 0.28619 0.29108 0.33804 Eigenvalues --- 0.34022 0.36025 0.54659 0.79152 RFO step: Lambda=-2.81878947D-05 EMin= 8.75587432D-03 Quartic linear search produced a step of -0.23690. Iteration 1 RMS(Cart)= 0.01037576 RMS(Int)= 0.00001743 Iteration 2 RMS(Cart)= 0.00002335 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06211 0.00138 0.00345 0.00215 0.00560 2.06770 R2 2.52746 -0.00485 -0.00621 0.00067 -0.00554 2.52192 R3 2.78314 -0.00355 -0.00678 0.00007 -0.00672 2.77642 R4 2.04177 -0.00038 0.00107 -0.00143 -0.00036 2.04141 R5 2.03663 0.00157 0.00491 0.00106 0.00597 2.04260 R6 2.06211 0.00138 0.00344 0.00215 0.00560 2.06770 R7 2.52746 -0.00485 -0.00621 0.00067 -0.00554 2.52192 R8 2.03663 0.00158 0.00491 0.00106 0.00597 2.04260 R9 2.04177 -0.00038 0.00107 -0.00143 -0.00036 2.04141 A1 2.10834 0.00125 0.00082 0.00406 0.00489 2.11323 A2 1.99512 0.00055 0.00291 -0.00115 0.00176 1.99688 A3 2.17963 -0.00180 -0.00374 -0.00289 -0.00663 2.17300 A4 2.15075 -0.00038 -0.00339 0.00088 -0.00251 2.14824 A5 2.15252 0.00042 -0.00051 0.00298 0.00247 2.15499 A6 1.97988 -0.00004 0.00391 -0.00385 0.00006 1.97993 A7 1.99512 0.00055 0.00291 -0.00115 0.00176 1.99688 A8 2.17963 -0.00180 -0.00374 -0.00289 -0.00663 2.17300 A9 2.10834 0.00125 0.00082 0.00406 0.00489 2.11323 A10 2.15252 0.00042 -0.00051 0.00298 0.00247 2.15499 A11 2.15075 -0.00038 -0.00339 0.00088 -0.00251 2.14824 A12 1.97988 -0.00004 0.00391 -0.00385 0.00006 1.97994 D1 0.00800 -0.00009 0.00064 -0.00313 -0.00249 0.00551 D2 -3.12399 -0.00014 -0.00020 -0.00402 -0.00421 -3.12821 D3 3.13435 -0.00005 -0.00032 -0.00112 -0.00143 3.13292 D4 0.00236 -0.00011 -0.00115 -0.00201 -0.00316 -0.00080 D5 0.60268 0.00011 -0.00725 0.01013 0.00288 0.60556 D6 -2.52455 0.00007 -0.00634 0.00819 0.00185 -2.52269 D7 -2.52455 0.00007 -0.00634 0.00819 0.00185 -2.52269 D8 0.63141 0.00004 -0.00543 0.00626 0.00083 0.63224 D9 0.00236 -0.00011 -0.00115 -0.00201 -0.00316 -0.00080 D10 3.13435 -0.00005 -0.00032 -0.00112 -0.00143 3.13292 D11 -3.12399 -0.00014 -0.00020 -0.00402 -0.00422 -3.12821 D12 0.00800 -0.00009 0.00064 -0.00313 -0.00249 0.00551 Item Value Threshold Converged? Maximum Force 0.004846 0.000450 NO RMS Force 0.001553 0.000300 NO Maximum Displacement 0.024605 0.001800 NO RMS Displacement 0.010374 0.001200 NO Predicted change in Energy=-7.762468D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014117 0.911243 0.123555 2 1 0 -0.487350 1.811056 0.492470 3 6 0 1.331938 0.893989 -0.086332 4 1 0 1.969346 1.746865 0.096132 5 1 0 1.864694 0.031315 -0.460901 6 6 0 -0.882940 -0.225785 -0.123555 7 1 0 -1.874747 0.052517 -0.492469 8 6 0 -0.559487 -1.503412 0.086331 9 1 0 0.403483 -1.820786 0.460900 10 1 0 -1.240615 -2.321794 -0.096132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094181 0.000000 3 C 1.334543 2.117978 0.000000 4 H 2.126485 2.489289 1.080268 0.000000 5 H 2.130845 3.099759 1.080897 1.806751 0.000000 6 C 1.469219 2.164417 2.482129 3.474931 2.780179 7 H 2.164417 2.446924 3.340038 4.241971 3.739634 8 C 2.482129 3.340038 3.058567 4.118178 2.920873 9 H 2.780178 3.739634 2.920873 3.913198 2.532811 10 H 3.474930 4.241971 4.118178 5.186020 3.913198 6 7 8 9 10 6 C 0.000000 7 H 1.094181 0.000000 8 C 1.334543 2.117979 0.000000 9 H 2.130845 3.099759 1.080897 0.000000 10 H 2.126485 2.489289 1.080268 1.806752 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724145 0.555734 0.123555 2 1 0 1.119970 1.506763 0.492470 3 6 0 1.526845 -0.489553 -0.086332 4 1 0 2.591227 -0.461708 0.096132 5 1 0 1.179557 -1.442143 -0.460901 6 6 0 -0.724145 0.555734 -0.123555 7 1 0 -1.119970 1.506763 -0.492469 8 6 0 -1.526845 -0.489553 0.086331 9 1 0 -1.179556 -1.442143 0.460900 10 1 0 -2.591227 -0.461708 -0.096132 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2089508 5.6858865 4.6045857 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6409451629 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Butadiene + Ethene\butadiene_initial_pm6_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000314 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464945181542E-01 A.U. after 10 cycles NFock= 9 Conv=0.30D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000705624 0.000399403 0.000155288 2 1 -0.000031588 -0.000124689 0.000106758 3 6 -0.000822265 -0.000031248 0.000044057 4 1 0.000115970 -0.000155744 -0.000117455 5 1 0.000171214 0.000088413 0.000000283 6 6 -0.000224203 -0.000779230 -0.000155286 7 1 0.000113902 0.000059729 -0.000106756 8 6 -0.000160943 0.000807080 -0.000044064 9 1 -0.000046168 -0.000187133 -0.000000284 10 1 0.000178457 -0.000076582 0.000117458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000822265 RMS 0.000313823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000515638 RMS 0.000180718 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= -8.35D-05 DEPred=-7.76D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-02 DXNew= 8.4853D-01 6.6762D-02 Trust test= 1.08D+00 RLast= 2.23D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00856 0.01862 0.01865 0.02709 0.02728 Eigenvalues --- 0.02728 0.02737 0.14861 0.15999 0.16000 Eigenvalues --- 0.16000 0.16010 0.16186 0.21701 0.22000 Eigenvalues --- 0.27741 0.28210 0.28657 0.29108 0.33699 Eigenvalues --- 0.34022 0.37327 0.54659 0.74877 RFO step: Lambda=-1.13239343D-05 EMin= 8.56109500D-03 Quartic linear search produced a step of 0.06324. Iteration 1 RMS(Cart)= 0.00811130 RMS(Int)= 0.00002943 Iteration 2 RMS(Cart)= 0.00004876 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06770 -0.00005 0.00035 -0.00039 -0.00004 2.06766 R2 2.52192 -0.00052 -0.00035 -0.00070 -0.00105 2.52087 R3 2.77642 0.00025 -0.00042 0.00119 0.00076 2.77719 R4 2.04141 -0.00007 -0.00002 -0.00031 -0.00033 2.04108 R5 2.04260 0.00001 0.00038 -0.00022 0.00015 2.04275 R6 2.06770 -0.00005 0.00035 -0.00039 -0.00004 2.06766 R7 2.52192 -0.00052 -0.00035 -0.00070 -0.00105 2.52087 R8 2.04260 0.00001 0.00038 -0.00022 0.00015 2.04275 R9 2.04141 -0.00007 -0.00002 -0.00031 -0.00033 2.04108 A1 2.11323 0.00020 0.00031 0.00110 0.00141 2.11463 A2 1.99688 0.00002 0.00011 -0.00022 -0.00011 1.99678 A3 2.17300 -0.00022 -0.00042 -0.00089 -0.00131 2.17169 A4 2.14824 0.00015 -0.00016 0.00123 0.00107 2.14931 A5 2.15499 0.00012 0.00016 0.00085 0.00101 2.15600 A6 1.97993 -0.00027 0.00000 -0.00209 -0.00209 1.97785 A7 1.99688 0.00002 0.00011 -0.00022 -0.00011 1.99678 A8 2.17300 -0.00022 -0.00042 -0.00089 -0.00131 2.17169 A9 2.11323 0.00020 0.00031 0.00110 0.00141 2.11463 A10 2.15499 0.00012 0.00016 0.00085 0.00101 2.15599 A11 2.14824 0.00015 -0.00016 0.00123 0.00107 2.14931 A12 1.97994 -0.00027 0.00000 -0.00209 -0.00209 1.97785 D1 0.00551 -0.00003 -0.00016 -0.00104 -0.00120 0.00431 D2 -3.12821 0.00001 -0.00027 0.00057 0.00030 -3.12791 D3 3.13292 -0.00005 -0.00009 -0.00200 -0.00210 3.13082 D4 -0.00080 -0.00001 -0.00020 -0.00039 -0.00059 -0.00139 D5 0.60556 0.00011 0.00018 0.01415 0.01433 0.61989 D6 -2.52269 0.00012 0.00012 0.01505 0.01516 -2.50753 D7 -2.52269 0.00012 0.00012 0.01505 0.01516 -2.50753 D8 0.63224 0.00014 0.00005 0.01594 0.01599 0.64824 D9 -0.00080 -0.00001 -0.00020 -0.00039 -0.00059 -0.00140 D10 3.13292 -0.00005 -0.00009 -0.00200 -0.00210 3.13082 D11 -3.12821 0.00001 -0.00027 0.00057 0.00030 -3.12791 D12 0.00551 -0.00003 -0.00016 -0.00104 -0.00120 0.00431 Item Value Threshold Converged? Maximum Force 0.000516 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.021361 0.001800 NO RMS Displacement 0.008114 0.001200 NO Predicted change in Energy=-5.988201D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014738 0.910355 0.126548 2 1 0 -0.486792 1.806657 0.503774 3 6 0 1.331148 0.894963 -0.088750 4 1 0 1.969726 1.746317 0.095683 5 1 0 1.863526 0.035671 -0.471774 6 6 0 -0.881931 -0.226183 -0.126548 7 1 0 -1.870338 0.052998 -0.503773 8 6 0 -0.560617 -1.502870 0.088750 9 1 0 0.398974 -1.820664 0.471773 10 1 0 -1.239993 -2.322036 -0.095683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094161 0.000000 3 C 1.333989 2.118296 0.000000 4 H 2.126444 2.490915 1.080093 0.000000 5 H 2.130980 3.100335 1.080979 1.805435 0.000000 6 C 1.469623 2.164689 2.481153 3.474492 2.779440 7 H 2.164689 2.450443 3.336265 4.239430 3.734041 8 C 2.481153 3.336265 3.059393 4.118240 2.925366 9 H 2.779440 3.734041 2.925366 3.915617 2.545815 10 H 3.474492 4.239430 4.118240 5.185597 3.915617 6 7 8 9 10 6 C 0.000000 7 H 1.094161 0.000000 8 C 1.333989 2.118296 0.000000 9 H 2.130980 3.100335 1.080979 0.000000 10 H 2.126443 2.490915 1.080093 1.805435 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723780 0.554634 0.126850 2 1 0 1.116651 1.503538 0.504240 3 6 0 1.527157 -0.488391 -0.088113 4 1 0 2.590992 -0.462408 0.096764 5 1 0 1.182450 -1.438589 -0.471280 6 6 0 -0.723780 0.554634 -0.126850 7 1 0 -1.116651 1.503538 -0.504240 8 6 0 -1.527157 -0.488391 0.088113 9 1 0 -1.182450 -1.438589 0.471280 10 1 0 -2.590992 -0.462408 -0.096764 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2311897 5.6809518 4.6083144 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6437201595 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Butadiene + Ethene\butadiene_initial_pm6_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000074 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464844807713E-01 A.U. after 10 cycles NFock= 9 Conv=0.29D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064383 0.000276601 0.000089292 2 1 0.000003521 -0.000131624 0.000109023 3 6 -0.000134104 0.000004059 -0.000148805 4 1 0.000116586 -0.000020410 -0.000005892 5 1 0.000062695 0.000014710 0.000022312 6 6 -0.000254018 -0.000126983 -0.000089288 7 1 0.000128828 0.000027206 -0.000109025 8 6 -0.000035144 0.000129503 0.000148813 9 1 0.000000268 -0.000064409 -0.000022319 10 1 0.000046985 -0.000108652 0.000005892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276601 RMS 0.000108532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000191197 RMS 0.000078344 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= -1.00D-05 DEPred=-5.99D-06 R= 1.68D+00 TightC=F SS= 1.41D+00 RLast= 3.09D-02 DXNew= 8.4853D-01 9.2821D-02 Trust test= 1.68D+00 RLast= 3.09D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00207 0.01863 0.01922 0.02716 0.02728 Eigenvalues --- 0.02728 0.02970 0.14406 0.15999 0.16000 Eigenvalues --- 0.16000 0.16179 0.16474 0.21780 0.22000 Eigenvalues --- 0.27805 0.28210 0.28752 0.29108 0.34022 Eigenvalues --- 0.34451 0.37486 0.54659 0.90945 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.76333960D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.13246 -2.13246 Iteration 1 RMS(Cart)= 0.03189147 RMS(Int)= 0.00044780 Iteration 2 RMS(Cart)= 0.00066236 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06766 -0.00007 -0.00008 -0.00035 -0.00043 2.06723 R2 2.52087 0.00007 -0.00223 0.00038 -0.00186 2.51902 R3 2.77719 0.00019 0.00163 0.00016 0.00179 2.77898 R4 2.04108 0.00005 -0.00070 0.00040 -0.00030 2.04078 R5 2.04275 0.00001 0.00033 0.00032 0.00065 2.04340 R6 2.06766 -0.00007 -0.00008 -0.00035 -0.00043 2.06723 R7 2.52087 0.00007 -0.00223 0.00038 -0.00186 2.51902 R8 2.04275 0.00001 0.00033 0.00032 0.00065 2.04340 R9 2.04108 0.00005 -0.00070 0.00040 -0.00030 2.04078 A1 2.11463 0.00010 0.00300 0.00160 0.00461 2.11924 A2 1.99678 -0.00001 -0.00022 -0.00041 -0.00064 1.99614 A3 2.17169 -0.00009 -0.00280 -0.00115 -0.00395 2.16774 A4 2.14931 0.00010 0.00229 0.00109 0.00338 2.15269 A5 2.15600 0.00001 0.00214 -0.00002 0.00213 2.15812 A6 1.97785 -0.00011 -0.00445 -0.00104 -0.00549 1.97236 A7 1.99678 -0.00001 -0.00022 -0.00041 -0.00064 1.99614 A8 2.17169 -0.00009 -0.00280 -0.00115 -0.00395 2.16774 A9 2.11463 0.00010 0.00300 0.00160 0.00460 2.11924 A10 2.15599 0.00001 0.00215 -0.00002 0.00213 2.15812 A11 2.14931 0.00010 0.00229 0.00109 0.00338 2.15269 A12 1.97785 -0.00011 -0.00445 -0.00104 -0.00549 1.97236 D1 0.00431 0.00001 -0.00256 0.00080 -0.00176 0.00255 D2 -3.12791 -0.00003 0.00064 -0.00481 -0.00417 -3.13207 D3 3.13082 0.00002 -0.00447 0.00440 -0.00007 3.13075 D4 -0.00139 -0.00001 -0.00127 -0.00122 -0.00248 -0.00388 D5 0.61989 0.00013 0.03057 0.03266 0.06322 0.68312 D6 -2.50753 0.00012 0.03234 0.02926 0.06160 -2.44593 D7 -2.50753 0.00012 0.03234 0.02926 0.06160 -2.44593 D8 0.64824 0.00010 0.03411 0.02587 0.05998 0.70821 D9 -0.00140 -0.00001 -0.00127 -0.00122 -0.00248 -0.00388 D10 3.13082 0.00002 -0.00447 0.00440 -0.00007 3.13075 D11 -3.12791 -0.00003 0.00064 -0.00481 -0.00417 -3.13207 D12 0.00431 0.00001 -0.00256 0.00080 -0.00176 0.00255 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.083226 0.001800 NO RMS Displacement 0.031927 0.001200 NO Predicted change in Energy=-1.638654D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016944 0.906994 0.136205 2 1 0 -0.483718 1.788245 0.547815 3 6 0 1.328718 0.900182 -0.100663 4 1 0 1.971738 1.745259 0.095865 5 1 0 1.858539 0.053124 -0.514232 6 6 0 -0.878149 -0.227546 -0.136205 7 1 0 -1.851716 0.054293 -0.547814 8 6 0 -0.566258 -1.501721 0.100663 9 1 0 0.380840 -1.819876 0.514232 10 1 0 -1.238496 -2.323747 -0.095866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093932 0.000000 3 C 1.333006 2.119931 0.000000 4 H 2.127331 2.497073 1.079932 0.000000 5 H 2.131581 3.102379 1.081322 1.802319 0.000000 6 C 1.470571 2.164918 2.478568 3.473856 2.776894 7 H 2.164919 2.465444 3.321240 4.229952 3.710407 8 C 2.478568 3.321240 3.066041 4.121205 2.945383 9 H 2.776895 3.710408 2.945384 3.926344 2.597973 10 H 3.473856 4.229952 4.121205 5.186442 3.926343 6 7 8 9 10 6 C 0.000000 7 H 1.093932 0.000000 8 C 1.333006 2.119930 0.000000 9 H 2.131581 3.102379 1.081322 0.000000 10 H 2.127331 2.497073 1.079932 1.802319 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722062 0.550379 0.138823 2 1 0 1.102319 1.489278 0.551813 3 6 0 1.530067 -0.483693 -0.095119 4 1 0 2.591084 -0.465085 0.105255 5 1 0 1.194722 -1.424306 -0.509906 6 6 0 -0.722062 0.550379 -0.138822 7 1 0 -1.102319 1.489278 -0.551813 8 6 0 -1.530067 -0.483693 0.095119 9 1 0 -1.194723 -1.424306 0.509906 10 1 0 -2.591084 -0.465085 -0.105255 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3191051 5.6531305 4.6182583 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6396617114 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Butadiene + Ethene\butadiene_initial_pm6_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000608 0.000000 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464653286578E-01 A.U. after 11 cycles NFock= 10 Conv=0.26D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000775457 -0.000083162 0.000174755 2 1 0.000098418 -0.000016708 -0.000007577 3 6 0.001137855 0.000012570 -0.000184251 4 1 -0.000077603 0.000264403 0.000085655 5 1 -0.000294347 -0.000064467 -0.000036039 6 6 -0.000099601 0.000773549 -0.000174767 7 1 0.000039172 -0.000091814 0.000007587 8 6 0.000252558 -0.001109700 0.000184244 9 1 -0.000005790 0.000301337 0.000036040 10 1 -0.000275205 0.000013993 -0.000085648 ------------------------------------------------------------------- Cartesian Forces: Max 0.001137855 RMS 0.000378877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000776582 RMS 0.000239169 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= -1.92D-05 DEPred=-1.64D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 8.4853D-01 3.7248D-01 Trust test= 1.17D+00 RLast= 1.24D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00134 0.01865 0.01950 0.02728 0.02728 Eigenvalues --- 0.02747 0.03044 0.15614 0.15999 0.16000 Eigenvalues --- 0.16000 0.16161 0.18516 0.22000 0.22494 Eigenvalues --- 0.27777 0.28210 0.28776 0.29108 0.34022 Eigenvalues --- 0.35070 0.39050 0.54659 0.81359 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.80768932D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15035 0.00555 -0.15591 Iteration 1 RMS(Cart)= 0.01717541 RMS(Int)= 0.00012237 Iteration 2 RMS(Cart)= 0.00018903 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06723 -0.00006 -0.00007 -0.00018 -0.00025 2.06698 R2 2.51902 0.00078 -0.00044 0.00064 0.00019 2.51921 R3 2.77898 0.00015 0.00039 0.00035 0.00074 2.77972 R4 2.04078 0.00018 -0.00010 0.00028 0.00019 2.04096 R5 2.04340 -0.00008 0.00012 -0.00011 0.00001 2.04341 R6 2.06723 -0.00006 -0.00007 -0.00018 -0.00025 2.06698 R7 2.51902 0.00078 -0.00044 0.00064 0.00019 2.51921 R8 2.04340 -0.00008 0.00012 -0.00011 0.00001 2.04341 R9 2.04078 0.00018 -0.00010 0.00028 0.00019 2.04096 A1 2.11924 -0.00018 0.00091 0.00014 0.00106 2.12030 A2 1.99614 -0.00002 -0.00011 -0.00007 -0.00018 1.99596 A3 2.16774 0.00021 -0.00080 -0.00010 -0.00090 2.16684 A4 2.15269 -0.00011 0.00068 -0.00012 0.00056 2.15325 A5 2.15812 -0.00024 0.00048 -0.00090 -0.00042 2.15770 A6 1.97236 0.00035 -0.00115 0.00100 -0.00015 1.97220 A7 1.99614 -0.00002 -0.00011 -0.00007 -0.00018 1.99596 A8 2.16774 0.00021 -0.00080 -0.00010 -0.00090 2.16684 A9 2.11924 -0.00018 0.00091 0.00014 0.00106 2.12029 A10 2.15812 -0.00024 0.00048 -0.00090 -0.00042 2.15770 A11 2.15269 -0.00011 0.00068 -0.00012 0.00056 2.15325 A12 1.97236 0.00035 -0.00115 0.00100 -0.00015 1.97220 D1 0.00255 0.00000 -0.00045 -0.00039 -0.00084 0.00171 D2 -3.13207 0.00007 -0.00058 0.00249 0.00191 -3.13017 D3 3.13075 -0.00004 -0.00034 -0.00262 -0.00296 3.12779 D4 -0.00388 0.00003 -0.00047 0.00026 -0.00021 -0.00409 D5 0.68312 0.00003 0.01174 0.01739 0.02913 0.71225 D6 -2.44593 0.00007 0.01163 0.01948 0.03110 -2.41482 D7 -2.44593 0.00007 0.01163 0.01948 0.03110 -2.41482 D8 0.70821 0.00011 0.01151 0.02156 0.03307 0.74129 D9 -0.00388 0.00003 -0.00047 0.00026 -0.00021 -0.00409 D10 3.13075 -0.00004 -0.00034 -0.00262 -0.00296 3.12779 D11 -3.13207 0.00007 -0.00058 0.00249 0.00191 -3.13017 D12 0.00255 0.00000 -0.00045 -0.00039 -0.00084 0.00171 Item Value Threshold Converged? Maximum Force 0.000777 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.043736 0.001800 NO RMS Displacement 0.017194 0.001200 NO Predicted change in Energy=-4.884477D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019244 0.904076 0.141744 2 1 0 -0.481214 1.777517 0.569575 3 6 0 1.329103 0.904132 -0.106145 4 1 0 1.971920 1.748214 0.095786 5 1 0 1.856980 0.064697 -0.537377 6 6 0 -0.874776 -0.229104 -0.141743 7 1 0 -1.840700 0.054354 -0.569574 8 6 0 -0.570010 -1.503014 0.106145 9 1 0 0.369222 -1.821054 0.537376 10 1 0 -1.241327 -2.324612 -0.095786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093799 0.000000 3 C 1.333109 2.120530 0.000000 4 H 2.127822 2.498640 1.080030 0.000000 5 H 2.131440 3.102619 1.081326 1.802314 0.000000 6 C 1.470963 2.165038 2.478421 3.474174 2.775849 7 H 2.165039 2.472884 3.314293 4.224682 3.697835 8 C 2.478421 3.314293 3.073443 4.126985 2.960088 9 H 2.775850 3.697836 2.960089 3.937425 2.631459 10 H 3.474174 4.224682 4.126985 5.191297 3.937424 6 7 8 9 10 6 C 0.000000 7 H 1.093799 0.000000 8 C 1.333109 2.120530 0.000000 9 H 2.131441 3.102619 1.081326 0.000000 10 H 2.127822 2.498640 1.080030 1.802313 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720945 0.547255 0.145503 2 1 0 1.094456 1.481157 0.575287 3 6 0 1.533584 -0.481059 -0.098153 4 1 0 2.593346 -0.462909 0.109305 5 1 0 1.203771 -1.415425 -0.531109 6 6 0 -0.720945 0.547255 -0.145503 7 1 0 -1.094456 1.481157 -0.575287 8 6 0 -1.533584 -0.481059 0.098153 9 1 0 -1.203772 -1.415425 0.531109 10 1 0 -2.593346 -0.462908 -0.109305 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3980462 5.6272142 4.6180093 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6248480000 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Butadiene + Ethene\butadiene_initial_pm6_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000435 0.000000 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464587233268E-01 A.U. after 10 cycles NFock= 9 Conv=0.80D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000529078 -0.000191160 -0.000101719 2 1 0.000096889 -0.000011242 0.000049915 3 6 0.000831917 0.000076523 -0.000280866 4 1 -0.000141628 0.000192827 0.000170003 5 1 -0.000291772 -0.000109640 0.000048355 6 6 0.000062753 0.000559074 0.000101719 7 1 0.000033503 -0.000091603 -0.000049919 8 6 0.000119152 -0.000827040 0.000280886 9 1 0.000038754 0.000309342 -0.000048361 10 1 -0.000220490 0.000092919 -0.000170012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000831917 RMS 0.000294557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000403233 RMS 0.000169786 Search for a local minimum. Step number 7 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 7 DE= -6.61D-06 DEPred=-4.88D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 6.25D-02 DXNew= 8.4853D-01 1.8757D-01 Trust test= 1.35D+00 RLast= 6.25D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00086 0.01866 0.02042 0.02728 0.02728 Eigenvalues --- 0.02736 0.03743 0.15788 0.15999 0.16000 Eigenvalues --- 0.16000 0.16195 0.18875 0.21879 0.22000 Eigenvalues --- 0.27451 0.28210 0.28771 0.29108 0.34022 Eigenvalues --- 0.34619 0.40519 0.54659 0.76896 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.89777954D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.74994 -0.39936 -1.69835 1.34777 Iteration 1 RMS(Cart)= 0.01721422 RMS(Int)= 0.00012131 Iteration 2 RMS(Cart)= 0.00016658 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06698 -0.00003 -0.00029 0.00015 -0.00014 2.06684 R2 2.51921 0.00040 0.00091 -0.00056 0.00035 2.51956 R3 2.77972 -0.00008 0.00015 0.00021 0.00037 2.78008 R4 2.04096 0.00010 0.00048 -0.00028 0.00020 2.04116 R5 2.04341 -0.00008 0.00002 -0.00026 -0.00023 2.04317 R6 2.06698 -0.00003 -0.00029 0.00015 -0.00014 2.06684 R7 2.51921 0.00040 0.00091 -0.00056 0.00035 2.51956 R8 2.04341 -0.00008 0.00002 -0.00026 -0.00023 2.04317 R9 2.04096 0.00010 0.00048 -0.00028 0.00020 2.04116 A1 2.12030 -0.00016 0.00051 -0.00035 0.00016 2.12046 A2 1.99596 0.00001 -0.00022 0.00040 0.00018 1.99614 A3 2.16684 0.00015 -0.00029 -0.00004 -0.00033 2.16651 A4 2.15325 -0.00016 0.00016 -0.00089 -0.00073 2.15251 A5 2.15770 -0.00023 -0.00093 -0.00081 -0.00173 2.15597 A6 1.97220 0.00039 0.00077 0.00170 0.00247 1.97468 A7 1.99596 0.00001 -0.00022 0.00040 0.00018 1.99614 A8 2.16684 0.00015 -0.00029 -0.00004 -0.00033 2.16651 A9 2.12029 -0.00016 0.00051 -0.00035 0.00016 2.12046 A10 2.15770 -0.00023 -0.00093 -0.00081 -0.00173 2.15597 A11 2.15325 -0.00016 0.00016 -0.00089 -0.00073 2.15251 A12 1.97220 0.00039 0.00078 0.00170 0.00247 1.97468 D1 0.00171 0.00003 0.00037 -0.00044 -0.00007 0.00164 D2 -3.13017 -0.00005 -0.00044 -0.00096 -0.00140 -3.13157 D3 3.12779 0.00007 0.00058 0.00028 0.00087 3.12866 D4 -0.00409 -0.00001 -0.00023 -0.00024 -0.00046 -0.00455 D5 0.71225 0.00007 0.02469 0.00861 0.03330 0.74555 D6 -2.41482 0.00004 0.02448 0.00794 0.03242 -2.38240 D7 -2.41482 0.00004 0.02448 0.00794 0.03242 -2.38240 D8 0.74129 0.00001 0.02427 0.00727 0.03155 0.77284 D9 -0.00409 -0.00001 -0.00023 -0.00024 -0.00046 -0.00455 D10 3.12779 0.00007 0.00058 0.00028 0.00087 3.12866 D11 -3.13017 -0.00005 -0.00044 -0.00096 -0.00140 -3.13157 D12 0.00171 0.00003 0.00037 -0.00044 -0.00007 0.00164 Item Value Threshold Converged? Maximum Force 0.000403 0.000450 YES RMS Force 0.000170 0.000300 YES Maximum Displacement 0.042975 0.001800 NO RMS Displacement 0.017228 0.001200 NO Predicted change in Energy=-3.644480D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021718 0.901124 0.146171 2 1 0 -0.477423 1.766464 0.591459 3 6 0 1.329597 0.908454 -0.112802 4 1 0 1.971394 1.751584 0.096779 5 1 0 1.854489 0.075751 -0.560118 6 6 0 -0.871330 -0.230823 -0.146171 7 1 0 -1.829069 0.053240 -0.591458 8 6 0 -0.574099 -1.504501 0.112802 9 1 0 0.357891 -1.821203 0.560117 10 1 0 -1.244728 -2.324884 -0.096780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093726 0.000000 3 C 1.333292 2.120728 0.000000 4 H 2.127664 2.498326 1.080137 0.000000 5 H 2.130524 3.102008 1.081201 1.803773 0.000000 6 C 1.471157 2.165275 2.478537 3.474196 2.774063 7 H 2.165275 2.482213 3.307215 4.219189 3.683759 8 C 2.478537 3.307215 3.081770 4.133023 2.974568 9 H 2.774064 3.683760 2.974568 3.947515 2.663300 10 H 3.474196 4.219189 4.133023 5.196007 3.947515 6 7 8 9 10 6 C 0.000000 7 H 1.093726 0.000000 8 C 1.333292 2.120728 0.000000 9 H 2.130524 3.102008 1.081201 0.000000 10 H 2.127664 2.498326 1.080137 1.803772 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719825 0.543978 0.151418 2 1 0 1.086774 1.471829 0.599390 3 6 0 1.537531 -0.478276 -0.101607 4 1 0 2.595427 -0.459914 0.115684 5 1 0 1.212169 -1.406128 -0.551304 6 6 0 -0.719825 0.543978 -0.151418 7 1 0 -1.086774 1.471829 -0.599390 8 6 0 -1.537531 -0.478276 0.101607 9 1 0 -1.212170 -1.406128 0.551304 10 1 0 -2.595427 -0.459914 -0.115685 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4901411 5.5995406 4.6172641 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6109718844 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Butadiene + Ethene\butadiene_initial_pm6_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000443 0.000000 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464531820085E-01 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000228159 -0.000206964 -0.000064800 2 1 0.000017480 -0.000001248 0.000010382 3 6 0.000313453 0.000024226 -0.000099422 4 1 -0.000113310 0.000073109 0.000069872 5 1 -0.000129646 -0.000066810 0.000014293 6 6 0.000148174 0.000270085 0.000064788 7 1 0.000005286 -0.000016705 -0.000010378 8 6 0.000049377 -0.000310569 0.000099425 9 1 0.000034820 0.000141663 -0.000014290 10 1 -0.000097475 0.000093213 -0.000069870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313453 RMS 0.000129823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235658 RMS 0.000077226 Search for a local minimum. Step number 8 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 7 8 DE= -5.54D-06 DEPred=-3.64D-06 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 6.51D-02 DXNew= 8.4853D-01 1.9518D-01 Trust test= 1.52D+00 RLast= 6.51D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00099 0.01866 0.02053 0.02728 0.02728 Eigenvalues --- 0.02728 0.03823 0.11430 0.15885 0.15999 Eigenvalues --- 0.16000 0.16000 0.16312 0.21529 0.22000 Eigenvalues --- 0.27365 0.28210 0.28791 0.29108 0.34022 Eigenvalues --- 0.34533 0.39537 0.54659 0.78514 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.98064900D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.55008 -0.70592 -0.02126 0.39479 -0.21769 Iteration 1 RMS(Cart)= 0.00349629 RMS(Int)= 0.00000506 Iteration 2 RMS(Cart)= 0.00000621 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06684 0.00000 0.00003 0.00001 0.00004 2.06689 R2 2.51956 0.00007 0.00026 0.00001 0.00028 2.51983 R3 2.78008 -0.00024 -0.00006 -0.00066 -0.00073 2.77936 R4 2.04116 0.00000 0.00006 -0.00007 -0.00001 2.04116 R5 2.04317 -0.00002 -0.00021 0.00011 -0.00010 2.04307 R6 2.06684 0.00000 0.00003 0.00001 0.00004 2.06689 R7 2.51956 0.00007 0.00026 0.00001 0.00028 2.51983 R8 2.04317 -0.00002 -0.00021 0.00011 -0.00010 2.04307 R9 2.04116 0.00000 0.00006 -0.00007 -0.00001 2.04116 A1 2.12046 -0.00004 -0.00058 0.00030 -0.00028 2.12018 A2 1.99614 -0.00001 0.00022 -0.00019 0.00003 1.99617 A3 2.16651 0.00004 0.00037 -0.00012 0.00025 2.16676 A4 2.15251 -0.00011 -0.00085 -0.00026 -0.00112 2.15139 A5 2.15597 -0.00009 -0.00104 -0.00001 -0.00106 2.15491 A6 1.97468 0.00020 0.00190 0.00028 0.00218 1.97686 A7 1.99614 -0.00001 0.00022 -0.00019 0.00003 1.99617 A8 2.16651 0.00004 0.00037 -0.00012 0.00025 2.16676 A9 2.12046 -0.00004 -0.00058 0.00030 -0.00028 2.12018 A10 2.15597 -0.00009 -0.00104 -0.00001 -0.00106 2.15491 A11 2.15251 -0.00011 -0.00085 -0.00026 -0.00112 2.15139 A12 1.97468 0.00020 0.00190 0.00028 0.00218 1.97686 D1 0.00164 0.00001 0.00014 0.00002 0.00016 0.00181 D2 -3.13157 -0.00002 -0.00026 -0.00006 -0.00032 -3.13189 D3 3.12866 0.00002 0.00049 -0.00034 0.00015 3.12881 D4 -0.00455 -0.00001 0.00009 -0.00042 -0.00033 -0.00488 D5 0.74555 0.00001 0.00570 0.00071 0.00641 0.75196 D6 -2.38240 0.00001 0.00538 0.00104 0.00642 -2.37598 D7 -2.38240 0.00001 0.00538 0.00104 0.00642 -2.37598 D8 0.77284 0.00000 0.00506 0.00137 0.00643 0.77927 D9 -0.00455 -0.00001 0.00009 -0.00042 -0.00033 -0.00488 D10 3.12866 0.00002 0.00049 -0.00034 0.00015 3.12881 D11 -3.13157 -0.00002 -0.00026 -0.00006 -0.00032 -3.13189 D12 0.00164 0.00001 0.00014 0.00002 0.00016 0.00181 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.008487 0.001800 NO RMS Displacement 0.003497 0.001200 NO Predicted change in Energy=-7.415687D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022416 0.900127 0.146928 2 1 0 -0.476460 1.763927 0.595546 3 6 0 1.329990 0.909336 -0.114269 4 1 0 1.970491 1.752976 0.097200 5 1 0 1.853890 0.077711 -0.564609 6 6 0 -0.870198 -0.231270 -0.146927 7 1 0 -1.826378 0.052894 -0.595545 8 6 0 -0.574865 -1.505088 0.114269 9 1 0 0.355846 -1.821077 0.564608 10 1 0 -1.246292 -2.324330 -0.097200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093749 0.000000 3 C 1.333438 2.120714 0.000000 4 H 2.127162 2.497206 1.080134 0.000000 5 H 2.130012 3.101584 1.081146 1.805021 0.000000 6 C 1.470772 2.164974 2.478482 3.473664 2.773190 7 H 2.164974 2.483669 3.305718 4.217391 3.680482 8 C 2.478482 3.305718 3.083852 4.134502 2.977412 9 H 2.773190 3.680482 2.977412 3.949608 2.669206 10 H 3.473664 4.217391 4.134502 5.197105 3.949608 6 7 8 9 10 6 C 0.000000 7 H 1.093749 0.000000 8 C 1.333438 2.120714 0.000000 9 H 2.130012 3.101584 1.081146 0.000000 10 H 2.127162 2.497206 1.080134 1.805021 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719396 0.543122 0.152520 2 1 0 1.085056 1.469811 0.603992 3 6 0 1.538527 -0.477729 -0.102322 4 1 0 2.595901 -0.458033 0.117365 5 1 0 1.213639 -1.404135 -0.555199 6 6 0 -0.719396 0.543122 -0.152520 7 1 0 -1.085056 1.469811 -0.603992 8 6 0 -1.538527 -0.477729 0.102322 9 1 0 -1.213639 -1.404135 0.555199 10 1 0 -2.595901 -0.458033 -0.117365 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5170565 5.5936216 4.6171851 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6098671159 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Butadiene + Ethene\butadiene_initial_pm6_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000101 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464522576626E-01 A.U. after 9 cycles NFock= 8 Conv=0.60D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037615 0.000008032 -0.000021777 2 1 -0.000000989 0.000006148 0.000008877 3 6 0.000003490 0.000002848 -0.000002358 4 1 -0.000017586 -0.000000128 0.000006209 5 1 -0.000013543 -0.000005520 0.000004947 6 6 0.000000929 -0.000038451 0.000021792 7 1 -0.000006204 -0.000000472 -0.000008889 8 6 -0.000001965 -0.000004051 0.000002372 9 1 0.000002219 0.000014457 -0.000004952 10 1 -0.000003965 0.000017136 -0.000006222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038451 RMS 0.000013376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028857 RMS 0.000010622 Search for a local minimum. Step number 9 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 7 8 9 DE= -9.24D-07 DEPred=-7.42D-07 R= 1.25D+00 Trust test= 1.25D+00 RLast= 1.34D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00096 0.01866 0.02068 0.02728 0.02728 Eigenvalues --- 0.02744 0.03915 0.08731 0.15856 0.15999 Eigenvalues --- 0.16000 0.16000 0.16371 0.21613 0.22000 Eigenvalues --- 0.27356 0.28210 0.28837 0.29108 0.34022 Eigenvalues --- 0.34920 0.39225 0.54659 0.77706 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-7.72629532D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.00460 0.03111 -0.09328 0.04944 0.00813 Iteration 1 RMS(Cart)= 0.00059488 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06689 0.00001 0.00001 0.00003 0.00004 2.06693 R2 2.51983 -0.00003 0.00002 -0.00004 -0.00002 2.51981 R3 2.77936 0.00001 -0.00005 0.00007 0.00002 2.77938 R4 2.04116 -0.00001 0.00000 -0.00002 -0.00002 2.04113 R5 2.04307 0.00000 -0.00001 0.00000 -0.00002 2.04305 R6 2.06689 0.00001 0.00001 0.00003 0.00004 2.06693 R7 2.51983 -0.00003 0.00002 -0.00004 -0.00002 2.51981 R8 2.04307 0.00000 -0.00001 0.00000 -0.00002 2.04305 R9 2.04116 -0.00001 0.00000 -0.00002 -0.00002 2.04113 A1 2.12018 0.00000 -0.00009 0.00002 -0.00008 2.12010 A2 1.99617 0.00000 0.00002 0.00000 0.00002 1.99619 A3 2.16676 0.00000 0.00007 -0.00002 0.00005 2.16681 A4 2.15139 -0.00001 -0.00009 -0.00004 -0.00013 2.15126 A5 2.15491 -0.00001 -0.00006 -0.00002 -0.00008 2.15483 A6 1.97686 0.00002 0.00015 0.00006 0.00021 1.97707 A7 1.99617 0.00000 0.00002 0.00000 0.00002 1.99619 A8 2.16676 0.00000 0.00007 -0.00002 0.00005 2.16681 A9 2.12018 0.00000 -0.00009 0.00002 -0.00008 2.12010 A10 2.15491 -0.00001 -0.00006 -0.00002 -0.00008 2.15483 A11 2.15139 -0.00001 -0.00009 -0.00004 -0.00013 2.15126 A12 1.97686 0.00002 0.00015 0.00006 0.00021 1.97707 D1 0.00181 0.00000 0.00006 -0.00014 -0.00007 0.00173 D2 -3.13189 -0.00001 -0.00013 0.00000 -0.00013 -3.13202 D3 3.12881 0.00000 0.00020 -0.00007 0.00013 3.12894 D4 -0.00488 0.00000 0.00001 0.00006 0.00007 -0.00481 D5 0.75196 0.00000 -0.00097 0.00012 -0.00086 0.75110 D6 -2.37598 0.00000 -0.00110 0.00006 -0.00105 -2.37703 D7 -2.37598 0.00000 -0.00110 0.00006 -0.00105 -2.37703 D8 0.77927 -0.00001 -0.00124 0.00000 -0.00124 0.77803 D9 -0.00488 0.00000 0.00001 0.00006 0.00007 -0.00481 D10 3.12881 0.00000 0.00020 -0.00007 0.00013 3.12894 D11 -3.13189 -0.00001 -0.00013 0.00000 -0.00013 -3.13202 D12 0.00181 0.00000 0.00006 -0.00014 -0.00007 0.00173 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001493 0.001800 YES RMS Displacement 0.000595 0.001200 YES Predicted change in Energy=-1.326575D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0937 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3334 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4708 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0801 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0811 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0937 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3334 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0811 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0801 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.4772 -DE/DX = 0.0 ! ! A2 A(2,1,6) 114.372 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.1461 -DE/DX = 0.0 ! ! A4 A(1,3,4) 123.2659 -DE/DX = 0.0 ! ! A5 A(1,3,5) 123.4673 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.2655 -DE/DX = 0.0 ! ! A7 A(1,6,7) 114.372 -DE/DX = 0.0 ! ! A8 A(1,6,8) 124.1461 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4772 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.4673 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.2659 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2655 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.1034 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -179.4441 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 179.2678 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -0.2798 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 43.0839 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -136.1336 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -136.1336 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 44.6488 -DE/DX = 0.0 ! ! D9 D(1,6,8,9) -0.2798 -DE/DX = 0.0 ! ! D10 D(1,6,8,10) 179.2677 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -179.4441 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.1034 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022416 0.900127 0.146928 2 1 0 -0.476460 1.763927 0.595546 3 6 0 1.329990 0.909336 -0.114269 4 1 0 1.970491 1.752976 0.097200 5 1 0 1.853890 0.077711 -0.564609 6 6 0 -0.870198 -0.231270 -0.146927 7 1 0 -1.826378 0.052894 -0.595545 8 6 0 -0.574865 -1.505088 0.114269 9 1 0 0.355846 -1.821077 0.564608 10 1 0 -1.246292 -2.324330 -0.097200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093749 0.000000 3 C 1.333438 2.120714 0.000000 4 H 2.127162 2.497206 1.080134 0.000000 5 H 2.130012 3.101584 1.081146 1.805021 0.000000 6 C 1.470772 2.164974 2.478482 3.473664 2.773190 7 H 2.164974 2.483669 3.305718 4.217391 3.680482 8 C 2.478482 3.305718 3.083852 4.134502 2.977412 9 H 2.773190 3.680482 2.977412 3.949608 2.669206 10 H 3.473664 4.217391 4.134502 5.197105 3.949608 6 7 8 9 10 6 C 0.000000 7 H 1.093749 0.000000 8 C 1.333438 2.120714 0.000000 9 H 2.130012 3.101584 1.081146 0.000000 10 H 2.127162 2.497206 1.080134 1.805021 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719396 0.543122 0.152520 2 1 0 1.085056 1.469811 0.603992 3 6 0 1.538527 -0.477729 -0.102322 4 1 0 2.595901 -0.458033 0.117365 5 1 0 1.213639 -1.404135 -0.555199 6 6 0 -0.719396 0.543122 -0.152520 7 1 0 -1.085056 1.469811 -0.603992 8 6 0 -1.538527 -0.477729 0.102322 9 1 0 -1.213639 -1.404135 0.555199 10 1 0 -2.595901 -0.458033 -0.117365 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5170565 5.5936216 4.6171851 ********************************************************************** 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 -- -1.03430 -0.94200 -0.80281 -0.68315 -0.61420 Alpha occ. eigenvalues -- -0.54481 -0.53674 -0.47186 -0.43497 -0.41328 Alpha occ. eigenvalues -- -0.35901 Alpha virt. eigenvalues -- 0.01946 0.06357 0.15998 0.19576 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23591 Alpha virt. eigenvalues -- 0.24262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03430 -0.94200 -0.80281 -0.68315 -0.61420 1 1 C 1S 0.50842 0.32404 -0.28399 0.30966 -0.00226 2 1PX -0.05420 0.22632 0.23246 0.14591 0.29110 3 1PY -0.08920 -0.10310 -0.23127 0.13391 0.30512 4 1PZ -0.03977 -0.01372 -0.01213 0.12971 0.11808 5 2 H 1S 0.18138 0.13798 -0.19870 0.27757 0.26572 6 3 C 1S 0.36778 0.47759 0.37316 -0.22772 0.04128 7 1PX -0.11687 -0.02859 0.10607 -0.12954 0.34811 8 1PY 0.10336 0.09703 -0.13102 0.29614 0.14087 9 1PZ 0.02206 0.02768 -0.01886 0.11779 0.09476 10 4 H 1S 0.12214 0.21093 0.22890 -0.17462 0.25326 11 5 H 1S 0.14533 0.17418 0.22756 -0.26517 -0.14751 12 6 C 1S 0.50842 -0.32404 -0.28399 -0.30966 -0.00226 13 1PX 0.05420 0.22632 -0.23246 0.14591 -0.29110 14 1PY -0.08920 0.10310 -0.23127 -0.13391 0.30512 15 1PZ 0.03977 -0.01372 0.01213 0.12971 -0.11808 16 7 H 1S 0.18138 -0.13798 -0.19870 -0.27757 0.26572 17 8 C 1S 0.36778 -0.47759 0.37316 0.22772 0.04128 18 1PX 0.11687 -0.02859 -0.10607 -0.12954 -0.34811 19 1PY 0.10336 -0.09703 -0.13102 -0.29614 0.14087 20 1PZ -0.02206 0.02768 0.01886 0.11779 -0.09476 21 9 H 1S 0.14533 -0.17418 0.22756 0.26517 -0.14751 22 10 H 1S 0.12214 -0.21093 0.22890 0.17462 0.25326 6 7 8 9 10 O O O O O Eigenvalues -- -0.54481 -0.53674 -0.47186 -0.43497 -0.41328 1 1 C 1S 0.00864 -0.05356 -0.08179 -0.05077 -0.02542 2 1PX 0.31063 -0.04418 0.06042 0.40062 -0.08561 3 1PY -0.30623 0.24128 -0.20652 0.14846 -0.32696 4 1PZ -0.00013 0.24804 -0.25000 0.11131 0.38952 5 2 H 1S -0.11282 0.17846 -0.25730 0.23389 -0.14542 6 3 C 1S -0.01892 -0.01249 0.01538 0.00806 0.04587 7 1PX -0.15650 0.44833 0.19230 -0.31082 -0.14303 8 1PY 0.40256 -0.07166 0.38435 -0.11575 -0.06743 9 1PZ 0.16591 0.15125 0.08650 -0.12756 0.42736 10 4 H 1S -0.09523 0.32543 0.17150 -0.27260 -0.01838 11 5 H 1S -0.27098 -0.09232 -0.31060 0.21711 -0.04648 12 6 C 1S 0.00864 0.05356 0.08179 -0.05077 0.02542 13 1PX -0.31063 -0.04418 0.06042 -0.40062 -0.08561 14 1PY -0.30623 -0.24128 0.20652 0.14846 0.32696 15 1PZ 0.00013 0.24804 -0.25000 -0.11131 0.38952 16 7 H 1S -0.11282 -0.17846 0.25730 0.23389 0.14542 17 8 C 1S -0.01892 0.01249 -0.01538 0.00806 -0.04587 18 1PX 0.15650 0.44833 0.19230 0.31082 -0.14303 19 1PY 0.40256 0.07166 -0.38435 -0.11575 0.06743 20 1PZ -0.16591 0.15125 0.08650 0.12756 0.42736 21 9 H 1S -0.27098 0.09232 0.31060 0.21711 0.04648 22 10 H 1S -0.09523 -0.32543 -0.17150 -0.27260 0.01838 11 12 13 14 15 O V V V V Eigenvalues -- -0.35901 0.01946 0.06357 0.15998 0.19576 1 1 C 1S 0.00550 0.00900 0.00691 -0.27189 -0.03607 2 1PX -0.07235 0.08621 -0.09156 0.57607 0.04532 3 1PY -0.11082 0.16896 -0.21644 0.02105 -0.35043 4 1PZ 0.41743 -0.41336 0.49299 0.12157 -0.20145 5 2 H 1S 0.06065 0.04704 0.06014 -0.05919 0.39828 6 3 C 1S -0.02272 -0.02401 -0.03307 0.00370 -0.08190 7 1PX -0.07062 -0.07678 0.10649 0.13604 0.01753 8 1PY -0.23513 -0.23152 0.13235 0.00095 -0.29738 9 1PZ 0.49351 0.48034 -0.40988 0.03072 -0.09061 10 4 H 1S 0.01039 0.00734 0.01035 -0.21664 0.08792 11 5 H 1S 0.00860 -0.00158 -0.00258 0.09536 -0.25147 12 6 C 1S 0.00550 -0.00900 0.00691 0.27189 -0.03607 13 1PX 0.07235 0.08621 0.09156 0.57607 -0.04532 14 1PY -0.11082 -0.16896 -0.21644 -0.02105 -0.35043 15 1PZ -0.41743 -0.41336 -0.49299 0.12157 0.20145 16 7 H 1S 0.06065 -0.04704 0.06014 0.05919 0.39828 17 8 C 1S -0.02272 0.02401 -0.03307 -0.00370 -0.08190 18 1PX 0.07062 -0.07678 -0.10649 0.13604 -0.01753 19 1PY -0.23513 0.23152 0.13235 -0.00095 -0.29738 20 1PZ -0.49351 0.48034 0.40988 0.03072 0.09061 21 9 H 1S 0.00860 0.00158 -0.00258 -0.09536 -0.25147 22 10 H 1S 0.01039 -0.00734 0.01035 0.21664 0.08792 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21446 0.21753 0.23287 0.23334 1 1 C 1S -0.24503 0.39095 0.26630 -0.04289 -0.23229 2 1PX 0.04822 0.15185 0.17599 0.22235 -0.20527 3 1PY -0.29878 -0.22507 -0.14668 0.12042 0.03882 4 1PZ -0.07875 -0.03274 -0.04470 0.08839 -0.00887 5 2 H 1S 0.43693 -0.15071 -0.10854 -0.14949 0.18411 6 3 C 1S 0.07939 -0.19059 -0.09237 -0.17734 0.40690 7 1PX -0.07970 0.22672 0.44254 -0.37065 0.11939 8 1PY -0.18263 -0.36073 -0.12672 -0.07852 0.09248 9 1PZ -0.10801 -0.11607 0.04477 -0.10402 0.05686 10 4 H 1S 0.04516 -0.02354 -0.34983 0.45966 -0.39268 11 5 H 1S -0.30256 -0.13334 0.13417 -0.08340 -0.15041 12 6 C 1S 0.24503 -0.39095 0.26630 0.04289 -0.23229 13 1PX 0.04822 0.15185 -0.17599 0.22235 0.20527 14 1PY 0.29878 0.22507 -0.14668 -0.12042 0.03882 15 1PZ -0.07875 -0.03274 0.04470 0.08839 0.00887 16 7 H 1S -0.43693 0.15071 -0.10854 0.14949 0.18411 17 8 C 1S -0.07939 0.19059 -0.09237 0.17734 0.40690 18 1PX -0.07970 0.22672 -0.44254 -0.37065 -0.11939 19 1PY 0.18263 0.36073 -0.12672 0.07852 0.09248 20 1PZ -0.10801 -0.11607 -0.04477 -0.10402 -0.05686 21 9 H 1S 0.30256 0.13334 0.13417 0.08340 -0.15041 22 10 H 1S -0.04516 0.02354 -0.34983 -0.45966 -0.39268 21 22 V V Eigenvalues -- 0.23591 0.24262 1 1 C 1S -0.17873 -0.01346 2 1PX -0.11190 0.02098 3 1PY -0.15715 -0.28328 4 1PZ -0.10948 -0.08063 5 2 H 1S 0.27925 0.20743 6 3 C 1S -0.20235 -0.37801 7 1PX 0.07794 0.06662 8 1PY 0.30167 0.14909 9 1PZ 0.14621 0.06881 10 4 H 1S 0.02544 0.16880 11 5 H 1S 0.42524 0.40843 12 6 C 1S -0.17873 0.01346 13 1PX 0.11190 0.02098 14 1PY -0.15715 0.28328 15 1PZ 0.10948 -0.08063 16 7 H 1S 0.27925 -0.20743 17 8 C 1S -0.20235 0.37801 18 1PX -0.07794 0.06662 19 1PY 0.30167 -0.14909 20 1PZ -0.14621 0.06881 21 9 H 1S 0.42524 -0.40843 22 10 H 1S 0.02544 -0.16881 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10585 2 1PX 0.01168 0.97875 3 1PY 0.05836 0.02664 1.03794 4 1PZ 0.02516 0.00895 0.03118 0.99016 5 2 H 1S 0.56275 0.27269 0.68018 0.32799 0.85877 6 3 C 1S 0.32543 0.30047 -0.39585 -0.09606 -0.00798 7 1PX -0.32355 -0.11403 0.40509 -0.05718 0.00466 8 1PY 0.38953 0.39594 -0.19061 -0.40004 -0.02165 9 1PZ 0.09277 -0.05572 -0.40262 0.79917 -0.01320 10 4 H 1S -0.01424 0.00118 0.00992 0.00283 -0.02233 11 5 H 1S 0.00428 -0.01144 0.01451 0.00338 0.08890 12 6 C 1S 0.26147 -0.46081 -0.02298 -0.10676 -0.02063 13 1PX 0.46081 -0.63698 -0.02241 -0.18330 -0.02970 14 1PY -0.02298 0.02241 0.09260 0.01958 0.01343 15 1PZ 0.10676 -0.18330 -0.01958 0.18090 0.01623 16 7 H 1S -0.02063 0.02970 0.01343 -0.01623 -0.00237 17 8 C 1S -0.00453 0.01081 0.00784 0.00459 0.03268 18 1PX -0.01839 0.02877 -0.00177 0.02119 0.04105 19 1PY 0.00049 0.00661 -0.01074 0.01215 0.00351 20 1PZ -0.01515 -0.00265 -0.03010 -0.01014 -0.07040 21 9 H 1S -0.01915 0.02848 0.00013 0.00394 0.00638 22 10 H 1S 0.05261 -0.07809 -0.00600 -0.01773 -0.01134 6 7 8 9 10 6 3 C 1S 1.11920 7 1PX 0.03933 1.09642 8 1PY -0.05131 0.04586 1.06591 9 1PZ -0.00991 0.02901 0.02954 1.04962 10 4 H 1S 0.55678 0.79033 0.04335 0.17590 0.85116 11 5 H 1S 0.55355 -0.26996 -0.68613 -0.34116 -0.00045 12 6 C 1S -0.00453 0.01839 0.00049 0.01515 0.05261 13 1PX -0.01081 0.02877 -0.00661 -0.00265 0.07809 14 1PY 0.00784 0.00177 -0.01074 0.03010 -0.00600 15 1PZ -0.00459 0.02119 -0.01215 -0.01014 0.01773 16 7 H 1S 0.03268 -0.04105 0.00351 0.07040 -0.01134 17 8 C 1S -0.01058 0.01277 0.01823 -0.03167 0.00386 18 1PX -0.01277 0.00770 -0.00471 0.00006 0.00206 19 1PY 0.01823 0.00471 0.04783 -0.09509 -0.00701 20 1PZ 0.03167 0.00006 0.09509 -0.13907 -0.01001 21 9 H 1S 0.00229 -0.00957 -0.00111 0.00727 -0.00279 22 10 H 1S 0.00386 -0.00206 -0.00701 0.01001 0.00861 11 12 13 14 15 11 5 H 1S 0.84622 12 6 C 1S -0.01915 1.10585 13 1PX -0.02848 -0.01168 0.97875 14 1PY 0.00013 0.05836 -0.02664 1.03794 15 1PZ -0.00394 -0.02516 0.00895 -0.03118 0.99016 16 7 H 1S 0.00638 0.56275 -0.27269 0.68018 -0.32799 17 8 C 1S 0.00229 0.32543 -0.30047 -0.39585 0.09606 18 1PX 0.00957 0.32355 -0.11403 -0.40509 -0.05718 19 1PY -0.00111 0.38953 -0.39594 -0.19061 0.40004 20 1PZ -0.00727 -0.09277 -0.05572 0.40262 0.79917 21 9 H 1S 0.01499 0.00428 0.01144 0.01451 -0.00338 22 10 H 1S -0.00279 -0.01424 -0.00118 0.00992 -0.00283 16 17 18 19 20 16 7 H 1S 0.85877 17 8 C 1S -0.00798 1.11920 18 1PX -0.00466 -0.03933 1.09642 19 1PY -0.02165 -0.05131 -0.04586 1.06591 20 1PZ 0.01320 0.00991 0.02901 -0.02954 1.04962 21 9 H 1S 0.08890 0.55355 0.26996 -0.68613 0.34116 22 10 H 1S -0.02233 0.55678 -0.79033 0.04335 -0.17590 21 22 21 9 H 1S 0.84622 22 10 H 1S -0.00045 0.85116 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10585 2 1PX 0.00000 0.97875 3 1PY 0.00000 0.00000 1.03794 4 1PZ 0.00000 0.00000 0.00000 0.99016 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85877 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 1.11920 7 1PX 0.00000 1.09642 8 1PY 0.00000 0.00000 1.06591 9 1PZ 0.00000 0.00000 0.00000 1.04962 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85116 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 0.84622 12 6 C 1S 0.00000 1.10585 13 1PX 0.00000 0.00000 0.97875 14 1PY 0.00000 0.00000 0.00000 1.03794 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99016 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 0.85877 17 8 C 1S 0.00000 1.11920 18 1PX 0.00000 0.00000 1.09642 19 1PY 0.00000 0.00000 0.00000 1.06591 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04962 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 0.84622 22 10 H 1S 0.00000 0.85116 Gross orbital populations: 1 1 1 C 1S 1.10585 2 1PX 0.97875 3 1PY 1.03794 4 1PZ 0.99016 5 2 H 1S 0.85877 6 3 C 1S 1.11920 7 1PX 1.09642 8 1PY 1.06591 9 1PZ 1.04962 10 4 H 1S 0.85116 11 5 H 1S 0.84622 12 6 C 1S 1.10585 13 1PX 0.97875 14 1PY 1.03794 15 1PZ 0.99016 16 7 H 1S 0.85877 17 8 C 1S 1.11920 18 1PX 1.09642 19 1PY 1.06591 20 1PZ 1.04962 21 9 H 1S 0.84622 22 10 H 1S 0.85116 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112700 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858766 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.331150 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.851162 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.846222 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112700 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 0.858766 0.000000 0.000000 0.000000 8 C 0.000000 4.331150 0.000000 0.000000 9 H 0.000000 0.000000 0.846222 0.000000 10 H 0.000000 0.000000 0.000000 0.851162 Mulliken charges: 1 1 C -0.112700 2 H 0.141234 3 C -0.331150 4 H 0.148838 5 H 0.153778 6 C -0.112700 7 H 0.141234 8 C -0.331150 9 H 0.153778 10 H 0.148838 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028534 3 C -0.028534 6 C 0.028534 8 C -0.028534 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1428 Z= 0.0000 Tot= 0.1428 N-N= 7.060986711589D+01 E-N=-1.143402801311D+02 KE=-1.311227006241D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034296 -1.013607 2 O -0.942002 -0.919934 3 O -0.802810 -0.789235 4 O -0.683148 -0.673604 5 O -0.614196 -0.577682 6 O -0.544813 -0.475375 7 O -0.536741 -0.498312 8 O -0.471865 -0.460892 9 O -0.434972 -0.423343 10 O -0.413282 -0.383710 11 O -0.359014 -0.340441 12 V 0.019458 -0.241439 13 V 0.063569 -0.213492 14 V 0.159979 -0.164505 15 V 0.195759 -0.190155 16 V 0.210836 -0.215641 17 V 0.214463 -0.145272 18 V 0.217532 -0.160789 19 V 0.232865 -0.178385 20 V 0.233337 -0.205466 21 V 0.235907 -0.192383 22 V 0.242620 -0.195028 Total kinetic energy from orbitals=-1.311227006241D+01 1|1| IMPERIAL COLLEGE-CHWS-284|FOpt|RPM6|ZDO|C4H6|EO1013|17-Dec-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine gfprint pop =full||Title Card Required||0,1|C,0.0224164119,0.9001272851,0.14692773 55|H,-0.4764602319,1.7639273431,0.59554649|C,1.3299897021,0.9093355724 ,-0.1142690265|H,1.9704905738,1.7529761013,0.0971996587|H,1.8538904037 ,0.0777108435,-0.5646089887|C,-0.8701976189,-0.2312703473,-0.146927495 9|H,-1.8263775508,0.052893547,-0.5955454371|C,-0.5748649994,-1.5050880 969,0.1142686887|H,0.3558462422,-1.8210766048,0.5646080768|H,-1.246291 9327,-2.3243296434,-0.0971997015||Version=EM64W-G09RevD.01|State=1-A|H F=0.0464523|RMSD=5.965e-009|RMSF=1.338e-005|Dipole=-0.0440968,0.034790 1,0.0000002|PG=C01 [X(C4H6)]||@ ... UNTIL SCIENCE IS MIXED WITH EMOTION AND APPEALS TO THE HEART AND IMAGINATION , IT IS LIKE DEAD INORGANIC MATTER; AND WHEN IT IS SO MIXED AND SO TRANSFORMED IT IS LITERATURE. -- JOHN BURROUGHS Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 17 17:45:45 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Butadiene + Ethene\butadiene_initial_pm6_NEW.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0224164119,0.9001272851,0.1469277355 H,0,-0.4764602319,1.7639273431,0.59554649 C,0,1.3299897021,0.9093355724,-0.1142690265 H,0,1.9704905738,1.7529761013,0.0971996587 H,0,1.8538904037,0.0777108435,-0.5646089887 C,0,-0.8701976189,-0.2312703473,-0.1469274959 H,0,-1.8263775508,0.052893547,-0.5955454371 C,0,-0.5748649994,-1.5050880969,0.1142686887 H,0,0.3558462422,-1.8210766048,0.5646080768 H,0,-1.2462919327,-2.3243296434,-0.0971997015 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0937 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3334 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4708 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0801 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0811 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0937 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3334 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0811 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0801 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.4772 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 114.372 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 124.1461 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 123.2659 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 123.4673 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 113.2655 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 114.372 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 124.1461 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 121.4772 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 123.4673 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 123.2659 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.2655 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.1034 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -179.4441 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 179.2678 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) -0.2798 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 43.0839 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) -136.1336 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) -136.1336 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) 44.6488 calculate D2E/DX2 analytically ! ! D9 D(1,6,8,9) -0.2798 calculate D2E/DX2 analytically ! ! D10 D(1,6,8,10) 179.2677 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) -179.4441 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) 0.1034 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022416 0.900127 0.146928 2 1 0 -0.476460 1.763927 0.595546 3 6 0 1.329990 0.909336 -0.114269 4 1 0 1.970491 1.752976 0.097200 5 1 0 1.853890 0.077711 -0.564609 6 6 0 -0.870198 -0.231270 -0.146927 7 1 0 -1.826378 0.052894 -0.595545 8 6 0 -0.574865 -1.505088 0.114269 9 1 0 0.355846 -1.821077 0.564608 10 1 0 -1.246292 -2.324330 -0.097200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093749 0.000000 3 C 1.333438 2.120714 0.000000 4 H 2.127162 2.497206 1.080134 0.000000 5 H 2.130012 3.101584 1.081146 1.805021 0.000000 6 C 1.470772 2.164974 2.478482 3.473664 2.773190 7 H 2.164974 2.483669 3.305718 4.217391 3.680482 8 C 2.478482 3.305718 3.083852 4.134502 2.977412 9 H 2.773190 3.680482 2.977412 3.949608 2.669206 10 H 3.473664 4.217391 4.134502 5.197105 3.949608 6 7 8 9 10 6 C 0.000000 7 H 1.093749 0.000000 8 C 1.333438 2.120714 0.000000 9 H 2.130012 3.101584 1.081146 0.000000 10 H 2.127162 2.497206 1.080134 1.805021 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719396 0.543122 0.152520 2 1 0 1.085056 1.469811 0.603992 3 6 0 1.538527 -0.477729 -0.102322 4 1 0 2.595901 -0.458033 0.117365 5 1 0 1.213639 -1.404135 -0.555199 6 6 0 -0.719396 0.543122 -0.152520 7 1 0 -1.085056 1.469811 -0.603992 8 6 0 -1.538527 -0.477729 0.102322 9 1 0 -1.213639 -1.404135 0.555199 10 1 0 -2.595901 -0.458033 -0.117365 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5170565 5.5936216 4.6171851 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.359461385847 1.026351386753 0.288220364184 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 2.050459384652 2.777539932503 1.141379047704 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 2.907394960916 -0.902776819821 -0.193361315187 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 4.905541595841 -0.865556817356 0.221788454984 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 2.293445081200 -2.653430375625 -1.049174266859 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 -1.359461378823 1.026351349314 -0.288220471064 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 -2.050459498176 2.777540084523 -1.141378679185 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 -2.907394938345 -0.902776861390 0.193361285612 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 -2.293445054916 -2.653430428348 1.049174212646 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 -4.905541686166 -0.865556724838 -0.221787950552 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 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6098671159 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Butadiene + Ethene\butadiene_initial_pm6_NEW.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464522576629E-01 A.U. after 2 cycles NFock= 1 Conv=0.83D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.63D-01 Max=3.20D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.17D-02 Max=2.32D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.15D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.50D-04 Max=3.60D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.14D-05 Max=2.78D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.87D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.75D-07 Max=3.43D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.53D-07 Max=4.93D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-08 Max=6.75D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=8.85D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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 -- -1.03430 -0.94200 -0.80281 -0.68315 -0.61420 Alpha occ. eigenvalues -- -0.54481 -0.53674 -0.47186 -0.43497 -0.41328 Alpha occ. eigenvalues -- -0.35901 Alpha virt. eigenvalues -- 0.01946 0.06357 0.15998 0.19576 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23591 Alpha virt. eigenvalues -- 0.24262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03430 -0.94200 -0.80281 -0.68315 -0.61420 1 1 C 1S 0.50842 0.32404 -0.28399 0.30966 -0.00226 2 1PX -0.05420 0.22632 0.23246 0.14591 0.29110 3 1PY -0.08920 -0.10310 -0.23127 0.13391 0.30512 4 1PZ -0.03977 -0.01372 -0.01213 0.12971 0.11808 5 2 H 1S 0.18138 0.13798 -0.19870 0.27757 0.26572 6 3 C 1S 0.36778 0.47759 0.37316 -0.22772 0.04128 7 1PX -0.11687 -0.02859 0.10607 -0.12954 0.34811 8 1PY 0.10336 0.09703 -0.13102 0.29614 0.14087 9 1PZ 0.02206 0.02768 -0.01886 0.11779 0.09476 10 4 H 1S 0.12214 0.21093 0.22890 -0.17462 0.25326 11 5 H 1S 0.14533 0.17418 0.22756 -0.26517 -0.14751 12 6 C 1S 0.50842 -0.32404 -0.28399 -0.30966 -0.00226 13 1PX 0.05420 0.22632 -0.23246 0.14591 -0.29110 14 1PY -0.08920 0.10310 -0.23127 -0.13391 0.30512 15 1PZ 0.03977 -0.01372 0.01213 0.12971 -0.11808 16 7 H 1S 0.18138 -0.13798 -0.19870 -0.27757 0.26572 17 8 C 1S 0.36778 -0.47759 0.37316 0.22772 0.04128 18 1PX 0.11687 -0.02859 -0.10607 -0.12954 -0.34811 19 1PY 0.10336 -0.09703 -0.13102 -0.29614 0.14087 20 1PZ -0.02206 0.02768 0.01886 0.11779 -0.09476 21 9 H 1S 0.14533 -0.17418 0.22756 0.26517 -0.14751 22 10 H 1S 0.12214 -0.21093 0.22890 0.17462 0.25326 6 7 8 9 10 O O O O O Eigenvalues -- -0.54481 -0.53674 -0.47186 -0.43497 -0.41328 1 1 C 1S 0.00864 -0.05356 -0.08179 -0.05077 -0.02542 2 1PX 0.31063 -0.04418 0.06042 0.40062 -0.08561 3 1PY -0.30623 0.24128 -0.20652 0.14846 -0.32696 4 1PZ -0.00013 0.24804 -0.25000 0.11131 0.38952 5 2 H 1S -0.11282 0.17846 -0.25730 0.23389 -0.14542 6 3 C 1S -0.01892 -0.01249 0.01538 0.00806 0.04587 7 1PX -0.15650 0.44833 0.19230 -0.31082 -0.14303 8 1PY 0.40256 -0.07166 0.38435 -0.11575 -0.06743 9 1PZ 0.16591 0.15125 0.08650 -0.12756 0.42736 10 4 H 1S -0.09523 0.32543 0.17150 -0.27260 -0.01838 11 5 H 1S -0.27098 -0.09232 -0.31060 0.21711 -0.04648 12 6 C 1S 0.00864 0.05356 0.08179 -0.05077 0.02542 13 1PX -0.31063 -0.04418 0.06042 -0.40062 -0.08561 14 1PY -0.30623 -0.24128 0.20652 0.14846 0.32696 15 1PZ 0.00013 0.24804 -0.25000 -0.11131 0.38952 16 7 H 1S -0.11282 -0.17846 0.25730 0.23389 0.14542 17 8 C 1S -0.01892 0.01249 -0.01538 0.00806 -0.04587 18 1PX 0.15650 0.44833 0.19230 0.31082 -0.14303 19 1PY 0.40256 0.07166 -0.38435 -0.11575 0.06743 20 1PZ -0.16591 0.15125 0.08650 0.12756 0.42736 21 9 H 1S -0.27098 0.09232 0.31060 0.21711 0.04648 22 10 H 1S -0.09523 -0.32543 -0.17150 -0.27260 0.01838 11 12 13 14 15 O V V V V Eigenvalues -- -0.35901 0.01946 0.06357 0.15998 0.19576 1 1 C 1S 0.00550 0.00900 0.00691 -0.27189 -0.03607 2 1PX -0.07235 0.08621 -0.09156 0.57607 0.04532 3 1PY -0.11082 0.16896 -0.21644 0.02105 -0.35043 4 1PZ 0.41743 -0.41336 0.49299 0.12157 -0.20145 5 2 H 1S 0.06065 0.04704 0.06014 -0.05919 0.39828 6 3 C 1S -0.02272 -0.02401 -0.03307 0.00370 -0.08190 7 1PX -0.07062 -0.07678 0.10649 0.13604 0.01753 8 1PY -0.23513 -0.23152 0.13235 0.00095 -0.29738 9 1PZ 0.49351 0.48034 -0.40988 0.03072 -0.09061 10 4 H 1S 0.01039 0.00734 0.01035 -0.21664 0.08792 11 5 H 1S 0.00860 -0.00158 -0.00258 0.09536 -0.25147 12 6 C 1S 0.00550 -0.00900 0.00691 0.27189 -0.03607 13 1PX 0.07235 0.08621 0.09156 0.57607 -0.04532 14 1PY -0.11082 -0.16896 -0.21644 -0.02105 -0.35043 15 1PZ -0.41743 -0.41336 -0.49299 0.12157 0.20145 16 7 H 1S 0.06065 -0.04704 0.06014 0.05919 0.39828 17 8 C 1S -0.02272 0.02401 -0.03307 -0.00370 -0.08190 18 1PX 0.07062 -0.07678 -0.10649 0.13604 -0.01753 19 1PY -0.23513 0.23152 0.13235 -0.00095 -0.29738 20 1PZ -0.49351 0.48034 0.40988 0.03072 0.09061 21 9 H 1S 0.00860 0.00158 -0.00258 -0.09536 -0.25147 22 10 H 1S 0.01039 -0.00734 0.01035 0.21664 0.08792 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21446 0.21753 0.23287 0.23334 1 1 C 1S -0.24503 0.39095 0.26630 -0.04289 -0.23229 2 1PX 0.04822 0.15185 0.17599 0.22235 -0.20527 3 1PY -0.29878 -0.22507 -0.14668 0.12042 0.03882 4 1PZ -0.07875 -0.03274 -0.04470 0.08839 -0.00887 5 2 H 1S 0.43693 -0.15071 -0.10854 -0.14949 0.18411 6 3 C 1S 0.07939 -0.19059 -0.09237 -0.17734 0.40690 7 1PX -0.07970 0.22672 0.44254 -0.37065 0.11939 8 1PY -0.18263 -0.36073 -0.12672 -0.07852 0.09248 9 1PZ -0.10801 -0.11607 0.04477 -0.10402 0.05686 10 4 H 1S 0.04516 -0.02354 -0.34983 0.45966 -0.39268 11 5 H 1S -0.30256 -0.13334 0.13417 -0.08340 -0.15041 12 6 C 1S 0.24503 -0.39095 0.26630 0.04289 -0.23229 13 1PX 0.04822 0.15185 -0.17599 0.22235 0.20527 14 1PY 0.29878 0.22507 -0.14668 -0.12042 0.03882 15 1PZ -0.07875 -0.03274 0.04470 0.08839 0.00887 16 7 H 1S -0.43693 0.15071 -0.10854 0.14949 0.18411 17 8 C 1S -0.07939 0.19059 -0.09237 0.17734 0.40690 18 1PX -0.07970 0.22672 -0.44254 -0.37065 -0.11939 19 1PY 0.18263 0.36073 -0.12672 0.07852 0.09248 20 1PZ -0.10801 -0.11607 -0.04477 -0.10402 -0.05686 21 9 H 1S 0.30256 0.13334 0.13417 0.08340 -0.15041 22 10 H 1S -0.04516 0.02354 -0.34983 -0.45966 -0.39268 21 22 V V Eigenvalues -- 0.23591 0.24262 1 1 C 1S -0.17873 -0.01346 2 1PX -0.11190 0.02098 3 1PY -0.15715 -0.28328 4 1PZ -0.10948 -0.08063 5 2 H 1S 0.27925 0.20743 6 3 C 1S -0.20235 -0.37801 7 1PX 0.07794 0.06662 8 1PY 0.30167 0.14909 9 1PZ 0.14621 0.06881 10 4 H 1S 0.02544 0.16880 11 5 H 1S 0.42524 0.40843 12 6 C 1S -0.17873 0.01346 13 1PX 0.11190 0.02098 14 1PY -0.15715 0.28328 15 1PZ 0.10948 -0.08063 16 7 H 1S 0.27925 -0.20743 17 8 C 1S -0.20235 0.37801 18 1PX -0.07794 0.06662 19 1PY 0.30167 -0.14909 20 1PZ -0.14621 0.06881 21 9 H 1S 0.42524 -0.40843 22 10 H 1S 0.02544 -0.16880 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10585 2 1PX 0.01168 0.97875 3 1PY 0.05836 0.02664 1.03794 4 1PZ 0.02516 0.00895 0.03118 0.99016 5 2 H 1S 0.56275 0.27269 0.68018 0.32799 0.85877 6 3 C 1S 0.32543 0.30047 -0.39585 -0.09606 -0.00798 7 1PX -0.32355 -0.11403 0.40509 -0.05718 0.00466 8 1PY 0.38953 0.39594 -0.19061 -0.40004 -0.02165 9 1PZ 0.09277 -0.05572 -0.40262 0.79917 -0.01320 10 4 H 1S -0.01424 0.00118 0.00992 0.00283 -0.02233 11 5 H 1S 0.00428 -0.01144 0.01451 0.00338 0.08890 12 6 C 1S 0.26147 -0.46081 -0.02298 -0.10676 -0.02063 13 1PX 0.46081 -0.63698 -0.02241 -0.18330 -0.02970 14 1PY -0.02298 0.02241 0.09260 0.01958 0.01343 15 1PZ 0.10676 -0.18330 -0.01958 0.18090 0.01623 16 7 H 1S -0.02063 0.02970 0.01343 -0.01623 -0.00237 17 8 C 1S -0.00453 0.01081 0.00784 0.00459 0.03268 18 1PX -0.01839 0.02877 -0.00177 0.02119 0.04105 19 1PY 0.00049 0.00661 -0.01074 0.01215 0.00351 20 1PZ -0.01515 -0.00265 -0.03010 -0.01014 -0.07040 21 9 H 1S -0.01915 0.02848 0.00013 0.00394 0.00638 22 10 H 1S 0.05261 -0.07809 -0.00600 -0.01773 -0.01134 6 7 8 9 10 6 3 C 1S 1.11920 7 1PX 0.03933 1.09642 8 1PY -0.05131 0.04586 1.06591 9 1PZ -0.00991 0.02901 0.02954 1.04962 10 4 H 1S 0.55678 0.79033 0.04335 0.17590 0.85116 11 5 H 1S 0.55355 -0.26996 -0.68613 -0.34116 -0.00045 12 6 C 1S -0.00453 0.01839 0.00049 0.01515 0.05261 13 1PX -0.01081 0.02877 -0.00661 -0.00265 0.07809 14 1PY 0.00784 0.00177 -0.01074 0.03010 -0.00600 15 1PZ -0.00459 0.02119 -0.01215 -0.01014 0.01773 16 7 H 1S 0.03268 -0.04105 0.00351 0.07040 -0.01134 17 8 C 1S -0.01058 0.01277 0.01823 -0.03167 0.00386 18 1PX -0.01277 0.00770 -0.00471 0.00006 0.00206 19 1PY 0.01823 0.00471 0.04783 -0.09509 -0.00701 20 1PZ 0.03167 0.00006 0.09509 -0.13907 -0.01001 21 9 H 1S 0.00229 -0.00957 -0.00111 0.00727 -0.00279 22 10 H 1S 0.00386 -0.00206 -0.00701 0.01001 0.00861 11 12 13 14 15 11 5 H 1S 0.84622 12 6 C 1S -0.01915 1.10585 13 1PX -0.02848 -0.01168 0.97875 14 1PY 0.00013 0.05836 -0.02664 1.03794 15 1PZ -0.00394 -0.02516 0.00895 -0.03118 0.99016 16 7 H 1S 0.00638 0.56275 -0.27269 0.68018 -0.32799 17 8 C 1S 0.00229 0.32543 -0.30047 -0.39585 0.09606 18 1PX 0.00957 0.32355 -0.11403 -0.40509 -0.05718 19 1PY -0.00111 0.38953 -0.39594 -0.19061 0.40004 20 1PZ -0.00727 -0.09277 -0.05572 0.40262 0.79917 21 9 H 1S 0.01499 0.00428 0.01144 0.01451 -0.00338 22 10 H 1S -0.00279 -0.01424 -0.00118 0.00992 -0.00283 16 17 18 19 20 16 7 H 1S 0.85877 17 8 C 1S -0.00798 1.11920 18 1PX -0.00466 -0.03933 1.09642 19 1PY -0.02165 -0.05131 -0.04586 1.06591 20 1PZ 0.01320 0.00991 0.02901 -0.02954 1.04962 21 9 H 1S 0.08890 0.55355 0.26996 -0.68613 0.34116 22 10 H 1S -0.02233 0.55678 -0.79033 0.04335 -0.17590 21 22 21 9 H 1S 0.84622 22 10 H 1S -0.00045 0.85116 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10585 2 1PX 0.00000 0.97875 3 1PY 0.00000 0.00000 1.03794 4 1PZ 0.00000 0.00000 0.00000 0.99016 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85877 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 1.11920 7 1PX 0.00000 1.09642 8 1PY 0.00000 0.00000 1.06591 9 1PZ 0.00000 0.00000 0.00000 1.04962 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85116 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 0.84622 12 6 C 1S 0.00000 1.10585 13 1PX 0.00000 0.00000 0.97875 14 1PY 0.00000 0.00000 0.00000 1.03794 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99016 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 0.85877 17 8 C 1S 0.00000 1.11920 18 1PX 0.00000 0.00000 1.09642 19 1PY 0.00000 0.00000 0.00000 1.06591 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04962 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 0.84622 22 10 H 1S 0.00000 0.85116 Gross orbital populations: 1 1 1 C 1S 1.10585 2 1PX 0.97875 3 1PY 1.03794 4 1PZ 0.99016 5 2 H 1S 0.85877 6 3 C 1S 1.11920 7 1PX 1.09642 8 1PY 1.06591 9 1PZ 1.04962 10 4 H 1S 0.85116 11 5 H 1S 0.84622 12 6 C 1S 1.10585 13 1PX 0.97875 14 1PY 1.03794 15 1PZ 0.99016 16 7 H 1S 0.85877 17 8 C 1S 1.11920 18 1PX 1.09642 19 1PY 1.06591 20 1PZ 1.04962 21 9 H 1S 0.84622 22 10 H 1S 0.85116 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112700 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858766 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.331150 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.851162 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.846222 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112700 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 0.858766 0.000000 0.000000 0.000000 8 C 0.000000 4.331150 0.000000 0.000000 9 H 0.000000 0.000000 0.846222 0.000000 10 H 0.000000 0.000000 0.000000 0.851162 Mulliken charges: 1 1 C -0.112700 2 H 0.141234 3 C -0.331150 4 H 0.148838 5 H 0.153778 6 C -0.112700 7 H 0.141234 8 C -0.331150 9 H 0.153778 10 H 0.148838 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028534 3 C -0.028534 6 C 0.028534 8 C -0.028534 APT charges: 1 1 C -0.085357 2 H 0.149128 3 C -0.427478 4 H 0.195528 5 H 0.168171 6 C -0.085357 7 H 0.149128 8 C -0.427478 9 H 0.168171 10 H 0.195528 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.063771 3 C -0.063779 6 C 0.063771 8 C -0.063779 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1428 Z= 0.0000 Tot= 0.1428 N-N= 7.060986711589D+01 E-N=-1.143402801331D+02 KE=-1.311227006294D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034296 -1.013607 2 O -0.942002 -0.919934 3 O -0.802810 -0.789235 4 O -0.683148 -0.673604 5 O -0.614196 -0.577682 6 O -0.544813 -0.475375 7 O -0.536741 -0.498312 8 O -0.471865 -0.460892 9 O -0.434972 -0.423343 10 O -0.413282 -0.383710 11 O -0.359014 -0.340441 12 V 0.019458 -0.241439 13 V 0.063569 -0.213492 14 V 0.159979 -0.164505 15 V 0.195759 -0.190155 16 V 0.210836 -0.215640 17 V 0.214463 -0.145272 18 V 0.217532 -0.160789 19 V 0.232865 -0.178385 20 V 0.233337 -0.205466 21 V 0.235907 -0.192383 22 V 0.242620 -0.195028 Total kinetic energy from orbitals=-1.311227006294D+01 Exact polarizability: 50.204 0.000 36.596 -3.210 0.000 11.237 Approx polarizability: 30.368 0.000 29.161 -1.598 0.000 7.195 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.6596 -0.2793 -0.0665 1.7036 2.1471 6.1397 Low frequencies --- 77.8331 282.0033 431.2525 Diagonal vibrational polarizability: 1.8281575 2.9994893 5.6181315 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 77.8327 282.0033 431.2525 Red. masses -- 1.6805 2.2344 1.3836 Frc consts -- 0.0060 0.1047 0.1516 IR Inten -- 0.1994 0.7321 7.4250 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.11 0.02 -0.08 -0.08 -0.05 -0.07 -0.07 2 1 -0.15 -0.17 0.44 -0.03 0.04 -0.25 -0.12 -0.16 0.20 3 6 0.07 0.06 -0.08 0.20 0.05 0.02 0.04 -0.02 0.04 4 1 0.04 0.05 0.07 0.22 0.35 -0.07 -0.04 -0.02 0.49 5 1 0.17 0.18 -0.39 0.38 -0.11 0.22 0.27 0.07 -0.29 6 6 0.02 -0.06 -0.11 -0.02 -0.08 0.08 -0.05 0.07 -0.07 7 1 0.15 -0.17 -0.44 0.03 0.04 0.25 -0.12 0.16 0.20 8 6 -0.07 0.06 0.08 -0.20 0.05 -0.02 0.04 0.02 0.04 9 1 -0.17 0.18 0.39 -0.38 -0.11 -0.22 0.27 -0.07 -0.29 10 1 -0.04 0.05 -0.07 -0.22 0.35 0.07 -0.04 0.02 0.49 4 5 6 A A A Frequencies -- 601.7782 675.1919 915.3991 Red. masses -- 1.7104 1.3263 1.5076 Frc consts -- 0.3649 0.3562 0.7443 IR Inten -- 1.8426 0.5701 5.0041 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.14 -0.02 -0.03 -0.02 0.11 0.08 0.01 0.02 2 1 -0.02 0.12 0.07 -0.08 0.01 0.08 -0.02 0.06 -0.03 3 6 -0.05 0.03 0.02 -0.02 0.02 -0.01 0.12 0.01 0.03 4 1 -0.11 -0.38 0.29 0.08 0.17 -0.52 0.14 -0.52 -0.16 5 1 -0.26 0.24 -0.28 -0.15 -0.12 0.36 -0.36 0.16 -0.02 6 6 0.09 -0.14 -0.02 0.03 -0.02 -0.11 -0.08 0.01 -0.02 7 1 -0.02 -0.12 0.07 0.08 0.01 -0.08 0.02 0.06 0.03 8 6 -0.05 -0.03 0.02 0.02 0.02 0.01 -0.12 0.01 -0.03 9 1 -0.26 -0.24 -0.28 0.15 -0.12 -0.36 0.36 0.16 0.02 10 1 -0.11 0.38 0.29 -0.08 0.17 0.52 -0.14 -0.52 0.16 7 8 9 A A A Frequencies -- 935.3018 972.9030 1038.6602 Red. masses -- 1.1660 1.3853 1.5465 Frc consts -- 0.6010 0.7726 0.9830 IR Inten -- 28.9654 4.8006 38.6645 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.07 0.05 0.05 -0.11 0.07 0.08 0.00 2 1 0.20 0.19 -0.54 -0.05 -0.26 0.60 0.19 -0.08 0.20 3 6 -0.01 0.00 -0.03 0.01 -0.02 0.02 -0.10 -0.03 -0.04 4 1 -0.06 0.03 0.23 0.03 0.02 -0.08 -0.12 0.42 0.20 5 1 0.15 0.05 -0.22 0.00 -0.10 0.20 0.34 -0.20 0.09 6 6 -0.01 0.02 0.07 -0.05 0.05 0.11 0.07 -0.08 0.00 7 1 0.20 -0.19 -0.54 0.05 -0.26 -0.60 0.19 0.08 0.20 8 6 -0.01 0.00 -0.03 -0.01 -0.02 -0.02 -0.10 0.03 -0.04 9 1 0.15 -0.05 -0.22 0.00 -0.10 -0.20 0.34 0.20 0.09 10 1 -0.06 -0.03 0.23 -0.03 0.02 0.08 -0.12 -0.42 0.20 10 11 12 A A A Frequencies -- 1045.2141 1046.9021 1136.8852 Red. masses -- 1.3421 1.3378 1.6111 Frc consts -- 0.8639 0.8639 1.2269 IR Inten -- 18.1546 134.8287 0.0663 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 -0.01 -0.02 0.03 0.11 0.06 0.09 2 1 0.02 0.00 -0.02 -0.02 -0.02 0.04 0.61 -0.11 0.00 3 6 -0.02 -0.04 0.11 0.03 0.05 -0.10 0.02 -0.05 -0.02 4 1 0.09 0.18 -0.43 -0.08 -0.21 0.42 0.04 0.04 -0.01 5 1 0.09 0.19 -0.46 -0.13 -0.18 0.46 0.27 -0.12 0.00 6 6 0.00 0.01 0.03 -0.01 0.02 0.03 -0.11 0.06 -0.09 7 1 -0.02 0.00 0.02 -0.02 0.02 0.04 -0.61 -0.11 0.00 8 6 0.02 -0.04 -0.11 0.03 -0.05 -0.10 -0.02 -0.05 0.02 9 1 -0.09 0.19 0.46 -0.13 0.18 0.46 -0.27 -0.12 0.00 10 1 -0.09 0.18 0.43 -0.08 0.21 0.42 -0.04 0.04 0.01 13 14 15 A A A Frequencies -- 1259.3189 1285.9158 1328.6341 Red. masses -- 1.1427 1.3863 1.0873 Frc consts -- 1.0677 1.3506 1.1309 IR Inten -- 0.3128 0.2114 10.9286 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.03 0.09 0.05 0.03 -0.03 0.03 0.00 2 1 0.60 -0.28 0.03 -0.50 0.29 -0.01 0.14 -0.04 0.02 3 6 0.01 0.05 0.03 -0.02 -0.06 -0.02 -0.02 0.03 0.01 4 1 0.00 0.05 0.02 0.01 -0.08 -0.03 0.03 -0.46 -0.18 5 1 -0.19 0.12 0.01 0.33 -0.16 -0.02 0.46 -0.15 0.04 6 6 -0.04 0.01 -0.03 -0.09 0.05 -0.03 -0.03 -0.03 0.00 7 1 0.60 0.28 0.03 0.50 0.29 0.01 0.14 0.04 0.02 8 6 0.01 -0.05 0.03 0.02 -0.06 0.02 -0.02 -0.03 0.01 9 1 -0.19 -0.12 0.01 -0.33 -0.16 0.02 0.46 0.15 0.04 10 1 0.00 -0.05 0.02 -0.01 -0.08 0.03 0.03 0.46 -0.18 16 17 18 A A A Frequencies -- 1350.5105 1778.3492 1789.4347 Red. masses -- 1.2727 8.4039 9.0931 Frc consts -- 1.3676 15.6590 17.1551 IR Inten -- 24.4680 2.3430 0.9407 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 -0.02 0.27 -0.33 -0.07 -0.37 0.28 0.05 2 1 0.09 -0.06 0.00 -0.23 -0.06 -0.10 -0.01 0.20 0.09 3 6 -0.03 0.06 0.02 -0.24 0.30 0.07 0.24 -0.29 -0.07 4 1 0.02 -0.49 -0.20 -0.20 -0.03 -0.08 0.19 -0.01 0.02 5 1 0.42 -0.12 0.04 0.11 0.16 0.10 -0.11 -0.18 -0.08 6 6 0.08 0.00 0.02 0.27 0.33 -0.07 0.37 0.28 -0.05 7 1 -0.09 -0.06 0.00 -0.23 0.06 -0.10 0.01 0.20 -0.09 8 6 0.03 0.06 -0.02 -0.24 -0.30 0.07 -0.24 -0.29 0.07 9 1 -0.42 -0.12 -0.04 0.11 -0.16 0.10 0.11 -0.18 0.08 10 1 -0.02 -0.49 0.20 -0.20 0.03 -0.08 -0.19 -0.01 -0.02 19 20 21 A A A Frequencies -- 2721.5312 2723.5559 2746.5698 Red. masses -- 1.0804 1.0833 1.0828 Frc consts -- 4.7146 4.7345 4.8126 IR Inten -- 34.6023 0.0591 73.5036 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.00 0.02 0.01 -0.02 -0.04 -0.02 2 1 0.13 0.33 0.16 -0.12 -0.29 -0.14 0.19 0.50 0.24 3 6 0.04 0.03 0.02 -0.04 -0.03 -0.02 -0.03 -0.02 -0.01 4 1 -0.39 0.02 -0.07 0.42 -0.02 0.08 0.29 -0.01 0.05 5 1 -0.11 -0.38 -0.18 0.11 0.39 0.18 0.05 0.21 0.10 6 6 -0.01 0.02 -0.01 0.00 0.02 -0.01 -0.02 0.04 -0.02 7 1 0.13 -0.33 0.16 0.12 -0.29 0.14 0.19 -0.50 0.24 8 6 0.04 -0.03 0.02 0.04 -0.03 0.02 -0.03 0.02 -0.01 9 1 -0.11 0.38 -0.18 -0.11 0.39 -0.18 0.05 -0.21 0.10 10 1 -0.39 -0.02 -0.07 -0.42 -0.02 -0.08 0.29 0.01 0.05 22 23 24 A A A Frequencies -- 2752.6378 2784.5534 2790.5848 Red. masses -- 1.0853 1.0550 1.0545 Frc consts -- 4.8450 4.8196 4.8380 IR Inten -- 128.2819 140.9055 74.7643 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.20 0.53 0.26 0.01 0.04 0.02 0.00 -0.02 -0.01 3 6 -0.03 -0.02 -0.01 0.03 -0.04 -0.01 -0.03 0.04 0.01 4 1 0.24 -0.01 0.04 -0.49 -0.01 -0.10 0.49 0.01 0.10 5 1 0.05 0.20 0.09 0.15 0.42 0.21 -0.15 -0.43 -0.21 6 6 0.01 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.20 0.53 -0.26 0.01 -0.04 0.02 0.00 -0.02 0.01 8 6 0.03 -0.02 0.01 0.03 0.04 -0.01 0.03 0.04 -0.01 9 1 -0.05 0.20 -0.09 0.15 -0.42 0.21 0.15 -0.43 0.21 10 1 -0.24 -0.01 -0.04 -0.49 0.01 -0.10 -0.49 0.01 -0.10 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 83.87491 322.64271 390.87478 X 0.99998 0.00000 0.00661 Y 0.00000 1.00000 0.00000 Z -0.00661 0.00000 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03265 0.26845 0.22159 Rotational constants (GHZ): 21.51706 5.59362 4.61719 Zero-point vibrational energy 206181.9 (Joules/Mol) 49.27865 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 111.98 405.74 620.48 865.82 971.45 (Kelvin) 1317.05 1345.69 1399.79 1494.40 1503.83 1506.26 1635.72 1811.88 1850.14 1911.61 1943.08 2558.64 2574.59 3915.67 3918.58 3951.70 3960.43 4006.35 4015.02 Zero-point correction= 0.078531 (Hartree/Particle) Thermal correction to Energy= 0.083448 Thermal correction to Enthalpy= 0.084392 Thermal correction to Gibbs Free Energy= 0.051312 Sum of electronic and zero-point Energies= 0.124983 Sum of electronic and thermal Energies= 0.129900 Sum of electronic and thermal Enthalpies= 0.130844 Sum of electronic and thermal Free Energies= 0.097764 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.364 16.168 69.623 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.874 Vibrational 50.587 10.206 7.865 Vibration 1 0.599 1.964 3.945 Vibration 2 0.681 1.707 1.521 Vibration 3 0.792 1.402 0.855 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.250212D-23 -23.601692 -54.344905 Total V=0 0.330955D+13 12.519769 28.827833 Vib (Bot) 0.435164D-35 -35.361347 -81.422510 Vib (Bot) 1 0.264686D+01 0.422730 0.973372 Vib (Bot) 2 0.681049D+00 -0.166822 -0.384121 Vib (Bot) 3 0.403635D+00 -0.394012 -0.907245 Vib (Bot) 4 0.247677D+00 -0.606114 -1.395630 Vib (V=0) 0.575592D+01 0.760114 1.750228 Vib (V=0) 1 0.319367D+01 0.504290 1.161170 Vib (V=0) 2 0.134488D+01 0.128685 0.296307 Vib (V=0) 3 0.114259D+01 0.057890 0.133297 Vib (V=0) 4 0.105798D+01 0.024478 0.056363 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368165D+05 4.566042 10.513701 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037614 0.000008032 -0.000021778 2 1 -0.000000989 0.000006148 0.000008878 3 6 0.000003490 0.000002848 -0.000002357 4 1 -0.000017586 -0.000000128 0.000006210 5 1 -0.000013543 -0.000005519 0.000004946 6 6 0.000000929 -0.000038450 0.000021792 7 1 -0.000006205 -0.000000472 -0.000008889 8 6 -0.000001964 -0.000004051 0.000002371 9 1 0.000002219 0.000014458 -0.000004952 10 1 -0.000003965 0.000017135 -0.000006221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038450 RMS 0.000013376 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028856 RMS 0.000010622 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00092 0.01926 0.02098 0.02549 0.02713 Eigenvalues --- 0.04658 0.04742 0.08558 0.08610 0.10477 Eigenvalues --- 0.10539 0.10951 0.11244 0.13354 0.14006 Eigenvalues --- 0.26892 0.26925 0.27510 0.27647 0.28096 Eigenvalues --- 0.28163 0.42690 0.77713 0.78876 Angle between quadratic step and forces= 78.91 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00063924 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06689 0.00001 0.00000 0.00004 0.00004 2.06692 R2 2.51983 -0.00003 0.00000 -0.00002 -0.00002 2.51982 R3 2.77936 0.00001 0.00000 0.00002 0.00002 2.77938 R4 2.04116 -0.00001 0.00000 -0.00003 -0.00003 2.04113 R5 2.04307 0.00000 0.00000 -0.00002 -0.00002 2.04305 R6 2.06689 0.00001 0.00000 0.00004 0.00004 2.06692 R7 2.51983 -0.00003 0.00000 -0.00002 -0.00002 2.51982 R8 2.04307 0.00000 0.00000 -0.00002 -0.00002 2.04305 R9 2.04116 -0.00001 0.00000 -0.00003 -0.00003 2.04113 A1 2.12018 0.00000 0.00000 -0.00004 -0.00004 2.12013 A2 1.99617 0.00000 0.00000 0.00001 0.00001 1.99617 A3 2.16676 0.00000 0.00000 0.00004 0.00004 2.16680 A4 2.15139 -0.00001 0.00000 -0.00014 -0.00014 2.15126 A5 2.15491 -0.00001 0.00000 -0.00008 -0.00008 2.15483 A6 1.97686 0.00002 0.00000 0.00022 0.00022 1.97708 A7 1.99617 0.00000 0.00000 0.00001 0.00001 1.99617 A8 2.16676 0.00000 0.00000 0.00004 0.00004 2.16680 A9 2.12018 0.00000 0.00000 -0.00004 -0.00004 2.12013 A10 2.15491 -0.00001 0.00000 -0.00008 -0.00008 2.15483 A11 2.15139 -0.00001 0.00000 -0.00014 -0.00014 2.15126 A12 1.97686 0.00002 0.00000 0.00022 0.00022 1.97708 D1 0.00181 0.00000 0.00000 -0.00007 -0.00007 0.00174 D2 -3.13189 -0.00001 0.00000 -0.00014 -0.00014 -3.13203 D3 3.12881 0.00000 0.00000 0.00012 0.00012 3.12893 D4 -0.00488 0.00000 0.00000 0.00004 0.00004 -0.00484 D5 0.75196 0.00000 0.00000 -0.00094 -0.00094 0.75101 D6 -2.37598 0.00000 0.00000 -0.00112 -0.00112 -2.37710 D7 -2.37598 0.00000 0.00000 -0.00112 -0.00112 -2.37710 D8 0.77927 -0.00001 0.00000 -0.00129 -0.00129 0.77798 D9 -0.00488 0.00000 0.00000 0.00004 0.00004 -0.00484 D10 3.12881 0.00000 0.00000 0.00012 0.00012 3.12893 D11 -3.13189 -0.00001 0.00000 -0.00014 -0.00014 -3.13203 D12 0.00181 0.00000 0.00000 -0.00007 -0.00007 0.00174 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001607 0.001800 YES RMS Displacement 0.000639 0.001200 YES Predicted change in Energy=-1.349337D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0937 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3334 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4708 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0801 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0811 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0937 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3334 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0811 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0801 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.4772 -DE/DX = 0.0 ! ! A2 A(2,1,6) 114.372 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.1461 -DE/DX = 0.0 ! ! A4 A(1,3,4) 123.2659 -DE/DX = 0.0 ! ! A5 A(1,3,5) 123.4673 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.2655 -DE/DX = 0.0 ! ! A7 A(1,6,7) 114.372 -DE/DX = 0.0 ! ! A8 A(1,6,8) 124.1461 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4772 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.4673 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.2659 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2655 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.1034 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -179.4441 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 179.2678 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -0.2798 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 43.0839 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -136.1336 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -136.1336 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 44.6488 -DE/DX = 0.0 ! ! D9 D(1,6,8,9) -0.2798 -DE/DX = 0.0 ! ! D10 D(1,6,8,10) 179.2677 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -179.4441 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.1034 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-284|Freq|RPM6|ZDO|C4H6|EO1013|17-Dec-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,0.0224164119,0.9001272851,0.1469277355|H,-0.4764 602319,1.7639273431,0.59554649|C,1.3299897021,0.9093355724,-0.11426902 65|H,1.9704905738,1.7529761013,0.0971996587|H,1.8538904037,0.077710843 5,-0.5646089887|C,-0.8701976189,-0.2312703473,-0.1469274959|H,-1.82637 75508,0.052893547,-0.5955454371|C,-0.5748649994,-1.5050880969,0.114268 6887|H,0.3558462422,-1.8210766048,0.5646080768|H,-1.2462919327,-2.3243 296434,-0.0971997015||Version=EM64W-G09RevD.01|State=1-A|HF=0.0464523| RMSD=8.349e-010|RMSF=1.338e-005|ZeroPoint=0.0785305|Thermal=0.0834475| Dipole=-0.0440968,0.03479,0.0000002|DipoleDeriv=-0.0875548,0.1141164,0 .0138878,0.1352754,-0.0396886,-0.0057477,-0.0062928,0.0158613,-0.12882 8,0.1164552,-0.0603937,-0.019506,-0.0986977,0.162058,0.0161156,-0.0465 511,0.0316529,0.1688701,-0.4404385,-0.1093139,-0.0033124,-0.041604,-0. 4304365,-0.0027751,0.0173478,0.0063483,-0.4115587,0.1941164,0.051007,0 .0081038,0.1176552,0.2250712,-0.0249166,0.0420195,0.0024328,0.1673963, 0.1771662,-0.010777,-0.0107422,-0.1165291,0.1232277,0.0264508,-0.05082 21,-0.0213397,0.2041182,-0.0987239,0.1326028,-0.0088217,0.1114438,-0.0 285194,0.0121689,0.0168903,-0.0024288,-0.128828,0.1955944,-0.0797612,0 .0202124,-0.0414572,0.0829188,-0.0152202,0.0416169,-0.0379071,0.16887, -0.3968219,-0.0311674,-0.0019281,-0.0988773,-0.4740531,-0.0038673,0.00 2137,0.0183488,-0.4115587,0.1549611,-0.1218424,0.0282244,-0.0160903,0. 1454329,-0.0042919,-0.0089269,-0.0543928,0.2041182,0.1852227,0.1155272 ,-0.0261184,0.0488789,0.2339649,0.002083,-0.0074124,0.041432,0.1673964 |Polar=41.796628,6.5918097,44.9512228,-2.1754724,-2.7574218,11.2896861 |HyperPolar=-1.6279294,1.547226,-1.1577734,0.6505675,4.0317787,0.96472 89,-4.0317819,-0.5167486,0.4076858,0.000002|PG=C01 [X(C4H6)]|NImag=0|| 0.88060559,0.05920216,0.45538071,-0.11435307,0.10567484,0.20928288,-0. 07129931,0.06518441,0.03086560,0.09967844,0.06832969,-0.14848511,-0.05 702822,-0.07654081,0.18315895,0.03036771,-0.05630989,-0.07233535,-0.04 532998,0.08065862,0.06478395,-0.58877030,0.00622207,0.11185536,-0.0297 9360,0.01169278,0.01286789,0.84110239,-0.00398707,-0.06827135,-0.00274 645,0.02538807,-0.00153095,-0.00861854,0.02721525,0.38110991,0.1090974 7,-0.00382660,-0.08077083,0.01751935,-0.00561790,0.00064082,-0.1361125 3,0.09677774,0.19654277,-0.03544590,-0.02708893,-0.00239564,-0.0007246 3,0.00029013,-0.00047682,-0.09972270,-0.08556262,-0.02295004,0.1319750 5,-0.01202607,-0.00197023,-0.00045175,0.00037118,0.00046755,0.00163491 ,-0.08854345,-0.15411420,-0.02753617,0.10905704,0.17411491,0.00256418, 0.00301764,0.00613666,-0.00034550,0.00165153,-0.00288656,-0.02388919,- 0.02822560,-0.04812741,0.02188321,0.03935059,0.03383306,-0.02975023,0. 02495134,0.01772846,-0.00255989,-0.00055553,0.00220592,-0.07826579,0.0 6926974,0.03558919,0.00623321,-0.00800606,-0.00277032,0.10567708,0.011 12796,0.00043642,-0.00499758,-0.00057993,0.00105482,-0.00319295,0.0713 2064,-0.15039363,-0.05911784,0.00395299,-0.02001068,-0.01247175,-0.085 89098,0.16957423,0.01175547,-0.00874157,0.00088541,0.00202644,-0.00316 699,0.00749214,0.03697883,-0.05870660,-0.07480840,0.00208849,-0.009983 71,0.00393579,-0.05250603,0.07807940,0.06572198,-0.13597314,-0.1021179 3,-0.02977649,0.00593470,-0.00124581,0.00086935,-0.04241627,-0.0295061 0,-0.00260256,-0.00226027,-0.00078619,0.00250013,-0.00111473,0.0002823 9,-0.00053582,0.45161124,-0.08777712,-0.18141145,-0.03295904,-0.011384 49,-0.03377122,-0.01263393,-0.02831483,-0.00260158,-0.00099002,-0.0005 1735,0.00115788,-0.00331155,0.00044391,0.00002567,0.00227994,-0.043448 29,0.88437526,-0.02512483,-0.03662895,-0.07625823,-0.00477128,-0.01608 531,0.00208086,-0.00081242,0.00234230,0.00679841,0.00220538,-0.0032805 0,0.00771200,-0.00066788,0.00173833,-0.00353205,0.12938478,-0.08662151 ,0.20928267,-0.02876244,-0.00954818,-0.01453335,0.00015237,-0.00043150 ,-0.00017709,0.00010567,-0.00094384,-0.00057306,-0.00008894,-0.0003558 4,0.00066245,-0.00008382,0.00007663,-0.00032094,-0.17452253,0.04363037 ,-0.06264525,0.21328409,-0.01968686,0.00092590,-0.00838352,-0.00080231 ,-0.00014286,-0.00034607,-0.00129770,-0.00193095,-0.00013601,-0.000135 26,-0.00020016,0.00073781,0.00011295,0.00005917,-0.00031736,0.04048508 ,-0.04526200,0.01674704,-0.04935718,0.06955344,-0.01248937,-0.00209458 ,0.00208087,-0.00029536,-0.00025276,0.00017840,-0.00098171,-0.00060008 ,-0.00009736,-0.00019318,-0.00003627,-0.00007153,0.00009180,0.00004102 ,0.00021467,-0.06183078,0.01642998,-0.07233525,0.08899290,-0.02531521, 0.06478381,0.00832847,-0.01736383,0.00246705,-0.00131335,-0.00128338,- 0.00035515,-0.00213446,-0.00230302,0.00011814,-0.00002594,0.00032042,- 0.00081066,-0.00006753,0.00011211,0.00045435,-0.09696476,0.11369286,-0 .02870108,-0.01145378,0.02977646,-0.01137642,0.39370201,-0.01617256,-0 .05334632,-0.00024505,-0.00163724,-0.00051193,-0.00109440,0.00139028,- 0.00235286,0.00056388,0.00015078,0.00071415,-0.00067299,0.00016751,-0. 00064061,0.00014897,0.12390200,-0.56007698,0.10814509,0.01608117,-0.01 987080,0.01050895,-0.07983941,0.82851050,-0.00035720,-0.00276151,0.006 79841,0.00000108,-0.00058897,-0.00009736,0.00052091,0.00024612,0.00033 278,-0.00012320,0.00015706,-0.00037951,0.00002875,-0.00026775,-0.00013 133,-0.02910978,0.10521156,-0.08077073,-0.00954062,0.01573099,0.000640 84,0.12579564,-0.10985409,0.19654255,-0.00020046,0.00050116,0.00184603 ,0.00000852,0.00009873,0.00001854,-0.00067286,-0.00003273,-0.00026709, 0.00003647,0.00026269,-0.00000701,0.00006278,-0.00062445,0.00012117,-0 .00936392,0.01600603,-0.00898599,0.00111604,0.00029966,-0.00361863,-0. 17830646,0.04738283,-0.06577676,0.20499219,0.00066268,-0.00088860,-0.0 0024501,0.00013504,-0.00003317,0.00009883,0.00002266,-0.00003528,-0.00 003434,-0.00004472,-0.00008834,0.00008846,-0.00040834,-0.00018435,0.00 024741,0.02982942,-0.01994991,0.01607872,0.00032406,-0.00262112,0.0014 0232,0.04533193,-0.05035304,0.02085467,-0.06212680,0.07025923,0.002342 03,0.00000946,-0.00353205,-0.00023396,-0.00038599,0.00021467,0.0000391 5,0.00047655,-0.00013133,0.00017057,-0.00002322,0.00026754,0.00021242, 0.00017541,-0.00004572,-0.01123720,0.00939845,0.00088543,-0.00355161,0 .00123380,0.00749215,-0.06570020,0.02230186,-0.07480832,0.08815447,-0. 03289447,0.06572186,0.00126778,0.00005801,-0.00370365,-0.00008298,-0.0 0035442,0.00000968,0.00056743,0.00046240,0.00018141,0.00002389,-0.0002 9395,0.00021292,-0.00013092,0.00022264,-0.00006228,0.00506953,-0.00233 149,0.00011815,0.00025332,0.00060518,0.00170099,-0.11176446,-0.0914248 3,-0.02143942,-0.01767216,-0.01372617,-0.01019562,0.12246865,0.0003268 5,-0.00237018,0.00138142,-0.00013384,-0.00020611,-0.00019632,0.0002927 6,0.00012079,-0.00008327,-0.00010197,-0.00007085,-0.00016389,-0.000084 77,0.00007904,0.00016048,-0.01739435,-0.04248565,-0.00243500,0.0005241 4,-0.00051040,-0.00008327,-0.08844400,-0.14207245,-0.02872792,-0.00176 711,0.00389467,-0.00029218,0.10678234,0.18362134,-0.00380244,0.0016608 5,0.00771200,0.00056340,0.00081596,-0.00007153,-0.00046586,-0.00094502 ,-0.00037951,-0.00020894,0.00016894,-0.00041983,0.00008766,0.00001377, 0.00026754,0.00233808,0.00319601,0.00613666,0.00168658,0.00004832,-0.0 0288656,-0.02189136,-0.02980172,-0.04812739,-0.01148464,-0.00559658,0. 00393580,0.03317773,0.03043974,0.03383303||-0.00003761,-0.00000803,0.0 0002178,0.00000099,-0.00000615,-0.00000888,-0.00000349,-0.00000285,0.0 0000236,0.00001759,0.00000013,-0.00000621,0.00001354,0.00000552,-0.000 00495,-0.00000093,0.00003845,-0.00002179,0.00000620,0.00000047,0.00000 889,0.00000196,0.00000405,-0.00000237,-0.00000222,-0.00001446,0.000004 95,0.00000396,-0.00001714,0.00000622|||@ ... UNTIL SCIENCE IS MIXED WITH EMOTION AND APPEALS TO THE HEART AND IMAGINATION , IT IS LIKE DEAD INORGANIC MATTER; AND WHEN IT IS SO MIXED AND SO TRANSFORMED IT IS LITERATURE. -- JOHN BURROUGHS Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 17 17:45:48 2017.