Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 17268. 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 10-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experi ment\Tutorial Exercises\Ts_PM6_SYMBROKEN2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine 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 0.67659 -1.20954 -0.207 H 0.8907 -1.00117 -1.23444 H 1.09085 -2.15703 0.06788 C -0.85112 -1.27272 -0.02249 H -1.1446 -1.8423 0.83445 H -1.21203 -1.74017 -0.91475 C -0.62198 1.244 -0.44053 H -1.05327 2.02717 -1.02834 C 0.71333 1.20901 -0.13496 H 1.34208 2.04651 -0.35443 C 1.29898 -0.0606 0.55002 H 1.08051 -0.09157 1.59702 C -1.46351 0.13511 0.19073 H -1.46813 0.37424 1.23366 H -2.46545 0.10636 -0.18368 H 2.36078 -0.08495 0.42011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.5401 estimate D2E/DX2 ! ! R4 R(1,11) 1.5101 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,13) 1.55 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 1.3703 estimate D2E/DX2 ! ! R10 R(7,13) 1.5285 estimate D2E/DX2 ! ! R11 R(9,10) 1.07 estimate D2E/DX2 ! ! R12 R(9,11) 1.5569 estimate D2E/DX2 ! ! R13 R(11,12) 1.07 estimate D2E/DX2 ! ! R14 R(11,16) 1.07 estimate D2E/DX2 ! ! R15 R(13,14) 1.07 estimate D2E/DX2 ! ! R16 R(13,15) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.9769 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.7545 estimate D2E/DX2 ! ! A3 A(2,1,11) 104.5206 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.4783 estimate D2E/DX2 ! ! A5 A(3,1,11) 112.6662 estimate D2E/DX2 ! ! A6 A(4,1,11) 112.3322 estimate D2E/DX2 ! ! A7 A(1,4,5) 112.9452 estimate D2E/DX2 ! ! A8 A(1,4,6) 104.6316 estimate D2E/DX2 ! ! A9 A(1,4,13) 111.7854 estimate D2E/DX2 ! ! A10 A(5,4,6) 110.0457 estimate D2E/DX2 ! ! A11 A(5,4,13) 105.3648 estimate D2E/DX2 ! ! A12 A(6,4,13) 112.2259 estimate D2E/DX2 ! ! A13 A(8,7,9) 122.2755 estimate D2E/DX2 ! ! A14 A(8,7,13) 122.4095 estimate D2E/DX2 ! ! A15 A(9,7,13) 115.207 estimate D2E/DX2 ! ! A16 A(7,9,10) 120.4574 estimate D2E/DX2 ! ! A17 A(7,9,11) 119.044 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.4953 estimate D2E/DX2 ! ! A19 A(1,11,9) 104.1723 estimate D2E/DX2 ! ! A20 A(1,11,12) 112.6033 estimate D2E/DX2 ! ! A21 A(1,11,16) 109.3177 estimate D2E/DX2 ! ! A22 A(9,11,12) 112.1664 estimate D2E/DX2 ! ! A23 A(9,11,16) 109.7799 estimate D2E/DX2 ! ! A24 A(12,11,16) 108.7086 estimate D2E/DX2 ! ! A25 A(4,13,7) 112.6193 estimate D2E/DX2 ! ! A26 A(4,13,14) 109.803 estimate D2E/DX2 ! ! A27 A(4,13,15) 107.3027 estimate D2E/DX2 ! ! A28 A(7,13,14) 104.051 estimate D2E/DX2 ! ! A29 A(7,13,15) 112.9866 estimate D2E/DX2 ! ! A30 A(14,13,15) 110.0612 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 156.9265 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 37.2423 estimate D2E/DX2 ! ! D3 D(2,1,4,13) -84.4494 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 37.3307 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -82.3535 estimate D2E/DX2 ! ! D6 D(3,1,4,13) 155.9548 estimate D2E/DX2 ! ! D7 D(11,1,4,5) -87.8762 estimate D2E/DX2 ! ! D8 D(11,1,4,6) 152.4396 estimate D2E/DX2 ! ! D9 D(11,1,4,13) 30.7479 estimate D2E/DX2 ! ! D10 D(2,1,11,9) 52.808 estimate D2E/DX2 ! ! D11 D(2,1,11,12) 174.5876 estimate D2E/DX2 ! ! D12 D(2,1,11,16) -64.4743 estimate D2E/DX2 ! ! D13 D(3,1,11,9) 172.1891 estimate D2E/DX2 ! ! D14 D(3,1,11,12) -66.0313 estimate D2E/DX2 ! ! D15 D(3,1,11,16) 54.9068 estimate D2E/DX2 ! ! D16 D(4,1,11,9) -64.9312 estimate D2E/DX2 ! ! D17 D(4,1,11,12) 56.8483 estimate D2E/DX2 ! ! D18 D(4,1,11,16) 177.7865 estimate D2E/DX2 ! ! D19 D(1,4,13,7) 26.3487 estimate D2E/DX2 ! ! D20 D(1,4,13,14) -89.0921 estimate D2E/DX2 ! ! D21 D(1,4,13,15) 151.3018 estimate D2E/DX2 ! ! D22 D(5,4,13,7) 149.3885 estimate D2E/DX2 ! ! D23 D(5,4,13,14) 33.9477 estimate D2E/DX2 ! ! D24 D(5,4,13,15) -85.6585 estimate D2E/DX2 ! ! D25 D(6,4,13,7) -90.8567 estimate D2E/DX2 ! ! D26 D(6,4,13,14) 153.7026 estimate D2E/DX2 ! ! D27 D(6,4,13,15) 34.0964 estimate D2E/DX2 ! ! D28 D(8,7,9,10) 9.2218 estimate D2E/DX2 ! ! D29 D(8,7,9,11) -171.4347 estimate D2E/DX2 ! ! D30 D(13,7,9,10) -167.0831 estimate D2E/DX2 ! ! D31 D(13,7,9,11) 12.2605 estimate D2E/DX2 ! ! D32 D(8,7,13,4) 134.103 estimate D2E/DX2 ! ! D33 D(8,7,13,14) -107.0407 estimate D2E/DX2 ! ! D34 D(8,7,13,15) 12.3175 estimate D2E/DX2 ! ! D35 D(9,7,13,4) -49.5977 estimate D2E/DX2 ! ! D36 D(9,7,13,14) 69.2587 estimate D2E/DX2 ! ! D37 D(9,7,13,15) -171.3831 estimate D2E/DX2 ! ! D38 D(7,9,11,1) 43.6964 estimate D2E/DX2 ! ! D39 D(7,9,11,12) -78.372 estimate D2E/DX2 ! ! D40 D(7,9,11,16) 160.6583 estimate D2E/DX2 ! ! D41 D(10,9,11,1) -136.9603 estimate D2E/DX2 ! ! D42 D(10,9,11,12) 100.9713 estimate D2E/DX2 ! ! D43 D(10,9,11,16) -19.9984 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.676590 -1.209540 -0.206996 2 1 0 0.890698 -1.001174 -1.234440 3 1 0 1.090854 -2.157026 0.067879 4 6 0 -0.851125 -1.272716 -0.022490 5 1 0 -1.144600 -1.842301 0.834450 6 1 0 -1.212034 -1.740174 -0.914749 7 6 0 -0.621976 1.243997 -0.440529 8 1 0 -1.053271 2.027173 -1.028338 9 6 0 0.713334 1.209009 -0.134957 10 1 0 1.342085 2.046508 -0.354429 11 6 0 1.298978 -0.060603 0.550022 12 1 0 1.080513 -0.091574 1.597025 13 6 0 -1.463506 0.135106 0.190732 14 1 0 -1.468132 0.374244 1.233657 15 1 0 -2.465447 0.106359 -0.183684 16 1 0 2.360782 -0.084952 0.420108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.752738 0.000000 4 C 1.540113 2.139277 2.135755 0.000000 5 H 2.191285 3.021629 2.384101 1.070000 0.000000 6 H 2.085519 2.251623 2.538231 1.070000 1.753475 7 C 2.785796 2.821218 3.841774 2.561467 3.379933 8 H 3.760763 3.604495 4.827679 3.455700 4.295480 9 C 2.419901 2.474921 3.393208 2.935837 3.701643 10 H 3.326631 3.204144 4.232158 3.992193 4.766536 11 C 1.510133 2.058075 2.161197 2.533758 3.037502 12 H 2.160439 2.980033 2.569920 2.783729 2.932182 13 C 2.558568 2.977335 3.434198 1.549980 2.103856 14 H 3.030460 3.680674 3.783487 2.161268 2.275327 15 H 3.406542 3.687062 4.222969 2.129288 2.564860 16 H 2.120015 2.395442 2.455662 3.452973 3.943052 6 7 8 9 10 6 H 0.000000 7 C 3.078691 0.000000 8 H 3.772402 1.070000 0.000000 9 C 3.607326 1.370274 2.142059 0.000000 10 H 4.601787 2.123434 2.488425 1.070000 0.000000 11 C 3.357335 2.524527 3.518964 1.556949 2.293426 12 H 3.779241 2.972178 3.991823 2.196838 2.906542 13 C 2.191348 1.528497 2.287869 2.449076 3.438313 14 H 3.025228 2.067692 2.832120 2.707163 3.635354 15 H 2.348443 2.181416 2.529270 3.364945 4.276754 16 H 4.157719 3.376929 4.267884 2.167145 2.486116 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 C 2.792616 2.915660 0.000000 14 H 2.883287 2.616221 1.070000 0.000000 15 H 3.838892 3.972899 1.070000 1.753640 0.000000 16 H 1.070000 1.739042 3.837475 3.941232 4.867613 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.170891 -1.322892 -0.373728 2 1 0 0.406456 -1.099494 -1.393288 3 1 0 0.171828 -2.382072 -0.221949 4 6 0 -1.238736 -0.786378 -0.062194 5 1 0 -1.702169 -1.285675 0.762931 6 1 0 -1.798217 -0.960614 -0.957471 7 6 0 -0.016352 1.454758 -0.272439 8 1 0 -0.113861 2.408366 -0.747860 9 6 0 1.199168 0.849170 -0.089619 10 1 0 2.105772 1.381794 -0.287814 11 6 0 1.242093 -0.619559 0.425241 12 1 0 1.076149 -0.682475 1.480421 13 6 0 -1.210073 0.713212 0.328763 14 1 0 -1.070632 0.809799 1.385232 15 1 0 -2.151029 1.134713 0.042686 16 1 0 2.193762 -1.054213 0.200961 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6722443 4.6082297 2.6769554 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.322936304397 -2.499902908986 -0.706243133760 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 0.768090128317 -2.077742042018 -2.632932110664 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 H3 Shell 3 S 6 bf 6 - 6 0.324707971179 -4.501462955765 -0.419421927816 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 C4 Shell 4 SP 6 bf 7 - 10 -2.340871018924 -1.486038162499 -0.117529107523 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 H5 Shell 5 S 6 bf 11 - 11 -3.216632638540 -2.429574506373 1.441731251834 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 H6 Shell 6 S 6 bf 12 - 12 -3.398138360049 -1.815297046373 -1.809358443432 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 C7 Shell 7 SP 6 bf 13 - 16 -0.030901346263 2.749094754251 -0.514834258555 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 H8 Shell 8 S 6 bf 17 - 17 -0.215165543227 4.551151294927 -1.413250149287 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 C9 Shell 9 SP 6 bf 18 - 21 2.266099178573 1.604698219509 -0.169355845406 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 H10 Shell 10 S 6 bf 22 - 22 3.979331816757 2.611212368821 -0.543889385735 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 C11 Shell 11 SP 6 bf 23 - 26 2.347214776364 -1.170797427393 0.803589770266 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 H12 Shell 12 S 6 bf 27 - 27 2.033627127004 -1.289690773148 2.797590593003 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 C13 Shell 13 SP 6 bf 28 - 31 -2.286706777867 1.347775696871 0.621271698696 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 H14 Shell 14 S 6 bf 32 - 32 -2.023201440092 1.530298852763 2.617709132676 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 H15 Shell 15 S 6 bf 33 - 33 -4.064854926733 2.144297230967 0.080665780009 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 H16 Shell 16 S 6 bf 34 - 34 4.145609167704 -1.992173454319 0.379760517104 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 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.5116603270 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.155575814599E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 1.0007 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.09420 -0.95674 -0.94283 -0.80794 -0.75772 Alpha occ. eigenvalues -- -0.64768 -0.61840 -0.59716 -0.52447 -0.50453 Alpha occ. eigenvalues -- -0.49453 -0.47315 -0.47148 -0.43101 -0.41503 Alpha occ. eigenvalues -- -0.40363 -0.34790 Alpha virt. eigenvalues -- 0.04682 0.14340 0.14957 0.15961 0.16603 Alpha virt. eigenvalues -- 0.18062 0.21393 0.21568 0.22170 0.22860 Alpha virt. eigenvalues -- 0.23626 0.23777 0.24059 0.24417 0.24826 Alpha virt. eigenvalues -- 0.25085 0.25383 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.09420 -0.95674 -0.94283 -0.80794 -0.75772 1 1 C 1S 0.40967 -0.31637 -0.25689 -0.21473 -0.33844 2 1PX -0.01078 -0.15007 0.14439 0.18390 -0.13745 3 1PY 0.08595 0.01073 0.04835 0.06469 0.10816 4 1PZ 0.04358 -0.02869 0.00949 0.12225 0.08386 5 2 H 1S 0.18398 -0.14709 -0.09735 -0.13920 -0.20521 6 3 H 1S 0.15674 -0.15505 -0.14388 -0.12732 -0.21404 7 4 C 1S 0.37882 0.18099 -0.41050 -0.17153 0.35197 8 1PX 0.08841 -0.10538 0.00195 -0.06082 -0.19319 9 1PY 0.04107 0.14730 0.06301 0.18836 -0.02351 10 1PZ 0.00249 0.04180 0.01581 0.11863 0.05314 11 5 H 1S 0.15438 0.08974 -0.20196 -0.06198 0.24495 12 6 H 1S 0.15431 0.08319 -0.20540 -0.13598 0.19975 13 7 C 1S 0.28898 0.28848 0.41843 -0.22695 -0.23656 14 1PX 0.01108 -0.11770 0.16662 -0.23007 0.20833 15 1PY -0.10773 -0.01242 -0.02050 -0.05471 -0.07450 16 1PZ 0.04336 0.04157 0.01805 0.08815 0.00353 17 8 H 1S 0.08592 0.12815 0.17770 -0.14309 -0.16520 18 9 C 1S 0.29645 -0.05965 0.48439 -0.19997 0.31698 19 1PX -0.09606 -0.10919 -0.08352 0.08892 0.17280 20 1PY -0.06313 0.14999 0.07247 -0.22258 -0.03089 21 1PZ 0.01379 -0.02810 -0.00752 0.11541 0.03707 22 10 H 1S 0.08987 -0.03541 0.21340 -0.12446 0.22604 23 11 C 1S 0.36228 -0.42476 0.15188 0.37723 0.09391 24 1PX -0.09009 -0.00351 0.06069 0.10007 0.12112 25 1PY 0.01483 0.06667 0.14495 -0.04026 0.20878 26 1PZ -0.05956 0.04632 0.00012 0.10964 0.08632 27 12 H 1S 0.15258 -0.17192 0.06109 0.23156 0.07758 28 13 C 1S 0.34068 0.47682 -0.03752 0.34830 -0.13213 29 1PX 0.06736 -0.00656 0.11841 -0.09505 -0.08985 30 1PY -0.06171 0.02344 0.15465 0.04781 -0.24590 31 1PZ -0.02817 -0.01336 -0.00393 0.09522 0.01599 32 14 H 1S 0.15315 0.21407 -0.00231 0.21349 -0.06823 33 15 H 1S 0.12630 0.23358 -0.03854 0.20520 -0.07476 34 16 H 1S 0.13711 -0.21910 0.06977 0.22240 0.04900 6 7 8 9 10 O O O O O Eigenvalues -- -0.64768 -0.61840 -0.59716 -0.52447 -0.50453 1 1 C 1S -0.14284 0.00688 0.09218 0.00956 -0.10008 2 1PX -0.06224 0.09500 -0.03895 -0.33797 0.04796 3 1PY -0.02994 -0.22017 -0.32284 -0.20875 -0.17099 4 1PZ 0.23359 -0.14620 0.24253 -0.07095 -0.28027 5 2 H 1S -0.22373 0.08349 -0.16194 -0.03124 0.12667 6 3 H 1S -0.02861 0.13494 0.28626 0.14701 0.04520 7 4 C 1S 0.15538 -0.01488 -0.06145 -0.04567 0.00866 8 1PX -0.08841 -0.23555 0.04465 0.11300 -0.26037 9 1PY -0.14765 -0.04640 -0.18293 -0.16431 -0.21738 10 1PZ 0.03389 -0.10968 0.38084 -0.38807 -0.00927 11 5 H 1S 0.16162 0.02046 0.21588 -0.21831 0.16213 12 6 H 1S 0.10027 0.14423 -0.24138 0.18653 0.14086 13 7 C 1S 0.30843 0.00024 -0.05895 -0.03123 0.09021 14 1PX -0.07482 -0.06653 0.15223 -0.14623 -0.00165 15 1PY 0.23997 0.31061 0.09519 -0.07763 -0.13302 16 1PZ -0.11108 -0.16501 0.10063 0.19923 0.19713 17 8 H 1S 0.32859 0.23291 -0.01584 -0.12050 -0.10127 18 9 C 1S -0.26470 0.03303 0.07245 0.06158 -0.03105 19 1PX -0.18577 0.34645 0.09103 0.11364 -0.18775 20 1PY 0.05330 0.13474 0.23524 0.00438 -0.08923 21 1PZ 0.03210 -0.10108 0.02395 0.20391 0.07745 22 10 H 1S -0.22314 0.26660 0.16224 0.08095 -0.18268 23 11 C 1S 0.19162 0.01787 -0.08296 -0.02063 -0.00710 24 1PX 0.03905 0.31203 -0.08000 0.04300 0.39514 25 1PY -0.17619 -0.13801 -0.10553 0.21391 0.02568 26 1PZ 0.27918 -0.06909 0.15803 0.41420 -0.15703 27 12 H 1S 0.26827 -0.06218 0.08291 0.26571 -0.15713 28 13 C 1S -0.19380 0.05315 0.03435 0.03078 -0.03668 29 1PX 0.11071 -0.33361 -0.01964 0.08246 0.27924 30 1PY 0.01959 0.14048 0.02035 0.27889 0.12121 31 1PZ -0.12513 -0.08146 0.38323 -0.04384 0.27228 32 14 H 1S -0.15651 -0.04654 0.27376 0.01721 0.20812 33 15 H 1S -0.12857 0.27395 -0.03591 0.05561 -0.22001 34 16 H 1S 0.12396 0.24243 -0.08023 -0.10534 0.27554 11 12 13 14 15 O O O O O Eigenvalues -- -0.49453 -0.47315 -0.47148 -0.43101 -0.41503 1 1 C 1S 0.02797 -0.01610 0.01004 0.01201 -0.01831 2 1PX -0.21793 -0.10595 0.05541 0.04544 0.44448 3 1PY 0.29164 -0.09959 0.22606 0.21421 -0.09853 4 1PZ -0.05973 0.04225 -0.30644 0.41935 -0.00356 5 2 H 1S 0.06325 -0.07121 0.26726 -0.27305 0.05035 6 3 H 1S -0.21157 0.06911 -0.20561 -0.12336 0.07345 7 4 C 1S 0.06547 0.06730 -0.00741 0.02023 -0.02010 8 1PX 0.29139 0.21579 -0.03320 0.02065 -0.41911 9 1PY -0.11898 0.34636 0.13464 -0.20294 0.15393 10 1PZ 0.09121 -0.05251 -0.18564 -0.36708 -0.05084 11 5 H 1S 0.03869 -0.19439 -0.14564 -0.14918 0.04499 12 6 H 1S -0.12264 -0.06031 0.11940 0.27344 0.19256 13 7 C 1S 0.00049 0.01842 -0.05348 -0.03188 0.01533 14 1PX -0.32805 -0.05418 0.30475 0.04421 -0.27066 15 1PY 0.30685 -0.16383 0.20988 -0.02687 0.03328 16 1PZ -0.05026 0.02800 -0.02113 0.10289 0.09986 17 8 H 1S 0.25462 -0.11004 0.09533 -0.08578 0.02426 18 9 C 1S -0.05487 -0.06614 -0.08478 -0.01042 -0.00398 19 1PX 0.38443 0.12922 -0.09540 0.01595 0.24939 20 1PY -0.15202 0.29293 0.24480 0.14545 0.01911 21 1PZ 0.05087 -0.13555 -0.00111 -0.09967 0.07196 22 10 H 1S 0.15829 0.17887 -0.02517 0.07927 0.18306 23 11 C 1S 0.00743 -0.07039 0.01401 0.04524 0.00361 24 1PX 0.06180 0.29791 -0.06619 -0.14034 -0.34381 25 1PY 0.16483 -0.32508 -0.13800 -0.30343 -0.01605 26 1PZ -0.10644 0.07511 0.27888 -0.28199 0.02814 27 12 H 1S -0.08054 -0.00595 0.23879 -0.17202 0.07383 28 13 C 1S -0.01544 0.10175 -0.02306 -0.01760 0.00875 29 1PX 0.24834 0.31458 -0.11886 0.01821 0.31731 30 1PY 0.04614 -0.31332 -0.17843 0.24629 -0.07058 31 1PZ 0.19364 -0.12700 0.38122 0.19534 -0.03946 32 14 H 1S 0.15831 -0.03558 0.25844 0.16020 0.00594 33 15 H 1S -0.19946 -0.23154 -0.06496 0.01775 -0.24238 34 16 H 1S 0.01448 0.26062 -0.03857 0.06896 -0.25648 16 17 18 19 20 O O V V V Eigenvalues -- -0.40363 -0.34790 0.04682 0.14340 0.14957 1 1 C 1S 0.01472 0.05119 0.03270 0.08124 -0.15014 2 1PX 0.04906 0.04015 0.06590 0.26308 0.50644 3 1PY 0.28935 0.06386 0.03130 0.14471 -0.17579 4 1PZ -0.18793 0.03293 0.03146 0.16751 -0.07154 5 2 H 1S 0.21650 -0.00283 0.00444 0.01419 -0.03478 6 3 H 1S -0.26124 -0.02574 -0.02835 0.12000 -0.09796 7 4 C 1S -0.00892 0.05201 -0.04190 0.11215 0.06579 8 1PX -0.01379 0.05038 0.00615 0.09367 0.44842 9 1PY -0.27735 0.11901 -0.10361 0.24984 -0.44733 10 1PZ 0.22301 0.04270 -0.02370 0.04175 -0.10736 11 5 H 1S 0.26144 -0.01410 0.00751 0.07977 0.01260 12 6 H 1S -0.11937 -0.04437 0.01169 0.07334 0.06468 13 7 C 1S 0.02251 0.00155 0.00778 -0.09921 -0.07410 14 1PX -0.10584 0.09281 -0.07856 0.19700 0.17511 15 1PY -0.22086 0.31141 -0.31761 0.12341 0.05491 16 1PZ 0.15602 0.56309 -0.60871 -0.14278 0.02384 17 8 H 1S -0.21569 0.02195 0.01877 -0.12219 0.06765 18 9 C 1S -0.04075 -0.00723 -0.00232 -0.18526 0.00502 19 1PX 0.05980 -0.01705 0.01551 0.01447 0.06806 20 1PY 0.29966 0.21236 0.23298 0.34437 -0.06324 21 1PZ -0.08605 0.62534 0.65119 -0.12049 -0.02264 22 10 H 1S 0.16272 -0.03913 0.02342 -0.08253 -0.06150 23 11 C 1S -0.03266 0.00419 -0.01809 0.02953 -0.03764 24 1PX -0.03321 0.03753 0.01372 0.21414 0.10723 25 1PY -0.27499 -0.00908 -0.02311 0.50774 0.00026 26 1PZ 0.15691 -0.14167 -0.00085 0.03659 0.03453 27 12 H 1S 0.12922 -0.14291 -0.08922 -0.00082 0.03291 28 13 C 1S -0.00975 -0.02407 0.00618 -0.00587 0.16908 29 1PX 0.04724 -0.07698 -0.01573 0.18366 0.16053 30 1PY 0.30976 -0.07051 -0.04008 0.38094 -0.25300 31 1PZ -0.20439 -0.13945 0.02614 -0.06207 -0.16454 32 14 H 1S -0.14722 -0.15782 0.09256 0.02981 0.04188 33 15 H 1S 0.10994 0.05668 -0.01061 -0.00977 0.13311 34 16 H 1S 0.02245 0.06575 0.03377 -0.00981 -0.12411 21 22 23 24 25 V V V V V Eigenvalues -- 0.15961 0.16603 0.18062 0.21393 0.21568 1 1 C 1S -0.05751 -0.10074 0.25763 -0.06044 0.05460 2 1PX 0.07844 -0.33866 -0.08468 -0.08294 -0.01996 3 1PY -0.06760 -0.12242 0.25882 -0.12731 0.14738 4 1PZ -0.03429 -0.23898 0.37620 0.03239 -0.14969 5 2 H 1S 0.01716 -0.08640 0.18690 0.13181 -0.23070 6 3 H 1S -0.02919 -0.00498 -0.01935 -0.08534 0.14101 7 4 C 1S 0.18384 -0.10164 -0.23691 -0.00338 0.00174 8 1PX 0.16121 -0.15137 -0.35938 0.02905 -0.04671 9 1PY 0.34851 -0.06558 -0.16905 0.00032 0.06612 10 1PZ 0.04564 -0.04862 0.00769 0.36710 -0.17496 11 5 H 1S 0.09787 0.05507 -0.06552 -0.28335 0.14690 12 6 H 1S 0.04410 -0.10128 -0.02314 0.33715 -0.16907 13 7 C 1S -0.11517 -0.22313 -0.04831 0.10640 0.35676 14 1PX 0.22788 0.35419 0.25905 0.18220 0.24570 15 1PY 0.03137 0.16836 -0.00206 -0.15870 -0.22287 16 1PZ -0.09345 -0.14253 0.02878 0.01306 0.06391 17 8 H 1S 0.08073 0.01492 0.10777 0.07152 -0.04492 18 9 C 1S 0.23695 -0.07404 0.03826 -0.22528 -0.26239 19 1PX 0.09317 0.05530 0.16831 0.15954 0.38871 20 1PY -0.37956 0.10998 -0.18518 -0.03328 -0.08091 21 1PZ 0.16650 0.01721 0.01494 0.02295 0.05274 22 10 H 1S -0.09616 -0.05583 -0.11572 0.06893 -0.05723 23 11 C 1S -0.16552 0.20715 -0.18573 0.07619 0.07850 24 1PX 0.03599 -0.31218 0.25017 -0.12563 0.21862 25 1PY -0.42635 -0.04211 -0.02349 0.06072 -0.05860 26 1PZ 0.13717 -0.26115 0.27022 -0.01471 -0.23713 27 12 H 1S -0.03097 0.05356 -0.11296 -0.06619 0.23155 28 13 C 1S -0.07503 0.22190 0.16564 -0.02789 -0.09908 29 1PX 0.14256 0.34797 0.17859 0.24643 -0.05288 30 1PY 0.44690 0.06865 -0.15404 -0.01817 -0.04673 31 1PZ 0.00432 -0.29635 -0.17937 0.32759 0.09301 32 14 H 1S 0.00500 0.10981 0.05665 -0.36040 -0.01318 33 15 H 1S 0.00577 0.02643 0.04050 0.35577 0.08511 34 16 H 1S -0.07421 0.07335 -0.02869 0.07020 -0.34349 26 27 28 29 30 V V V V V Eigenvalues -- 0.22170 0.22860 0.23626 0.23777 0.24059 1 1 C 1S -0.06133 0.01369 0.10231 -0.09696 -0.03269 2 1PX 0.08577 -0.01815 -0.03906 -0.00241 0.04178 3 1PY 0.29436 0.26167 -0.29154 0.16250 0.02364 4 1PZ -0.15893 -0.10224 0.19467 -0.06177 -0.07051 5 2 H 1S -0.20213 -0.17048 0.16767 -0.02769 -0.05413 6 3 H 1S 0.35120 0.24508 -0.35049 0.21616 0.05139 7 4 C 1S -0.08613 -0.05145 0.03500 0.00316 0.01028 8 1PX 0.03855 -0.05525 -0.04029 0.03707 0.07051 9 1PY 0.04715 -0.06080 0.09200 -0.07184 -0.03408 10 1PZ -0.22939 0.16852 -0.16336 0.32375 0.11343 11 5 H 1S 0.27651 -0.13597 0.12160 -0.25066 -0.07366 12 6 H 1S -0.10604 0.14150 -0.15479 0.24979 0.11128 13 7 C 1S -0.16083 -0.32258 -0.26776 0.00504 -0.06174 14 1PX 0.03534 -0.19761 0.03449 0.13697 0.10404 15 1PY -0.15505 0.01653 -0.27110 -0.03252 -0.36330 16 1PZ 0.08860 -0.01954 0.12228 0.03396 0.17616 17 8 H 1S 0.29004 0.20675 0.44746 0.04275 0.39633 18 9 C 1S -0.13050 0.28854 -0.16676 -0.27651 0.03167 19 1PX -0.15066 -0.16008 -0.21250 -0.21148 0.33637 20 1PY -0.09790 0.15463 0.02689 -0.20521 0.12230 21 1PZ 0.00568 -0.00787 0.00166 0.07767 -0.06257 22 10 H 1S 0.26182 -0.16409 0.26449 0.44959 -0.33000 23 11 C 1S -0.07324 -0.11961 0.05929 0.00713 -0.07854 24 1PX -0.15743 0.23015 0.16786 0.09234 -0.19904 25 1PY 0.06600 -0.10220 0.06103 -0.04479 0.10372 26 1PZ 0.22991 -0.25572 -0.16872 -0.06170 0.01917 27 12 H 1S -0.20178 0.36819 0.14175 0.05556 0.00995 28 13 C 1S -0.05571 0.09041 0.02303 -0.04251 0.12401 29 1PX 0.15093 0.14775 -0.00159 -0.14535 -0.29553 30 1PY -0.06484 -0.02006 0.08696 0.07670 0.11472 31 1PZ 0.11077 0.11898 0.03142 -0.30240 -0.08675 32 14 H 1S -0.09506 -0.19846 -0.05489 0.30860 0.01981 33 15 H 1S 0.22364 0.09013 -0.04146 -0.19119 -0.36557 34 16 H 1S 0.26613 -0.19516 -0.18554 -0.11174 0.24096 31 32 33 34 V V V V Eigenvalues -- 0.24417 0.24826 0.25085 0.25383 1 1 C 1S -0.02560 0.00444 0.51572 -0.23178 2 1PX -0.03405 0.13043 0.10830 0.03512 3 1PY -0.04698 -0.00029 -0.08329 0.06986 4 1PZ 0.15257 -0.01964 -0.21484 0.18891 5 2 H 1S 0.13944 -0.03000 -0.50935 0.26940 6 3 H 1S -0.05495 0.00853 -0.35379 0.16005 7 4 C 1S -0.22198 0.52163 -0.07090 0.04916 8 1PX 0.11631 -0.24781 -0.06462 0.01478 9 1PY 0.14050 -0.12600 0.00706 -0.09157 10 1PZ 0.00591 -0.00230 0.07493 -0.15175 11 5 H 1S 0.21725 -0.45951 -0.01051 0.03571 12 6 H 1S 0.20364 -0.45004 0.08764 -0.13251 13 7 C 1S 0.05141 -0.01424 0.04208 0.09263 14 1PX -0.05739 -0.00777 0.06665 0.12777 15 1PY -0.03730 -0.05653 0.08478 0.11777 16 1PZ 0.04610 0.01686 -0.05215 -0.09051 17 8 H 1S -0.00079 0.05221 -0.09736 -0.15837 18 9 C 1S 0.01969 0.00311 -0.05429 -0.09974 19 1PX 0.06217 0.02097 -0.06950 -0.03211 20 1PY -0.02008 -0.01251 -0.13369 -0.15331 21 1PZ 0.01585 0.00333 0.03175 0.09164 22 10 H 1S -0.05267 -0.01450 0.13610 0.15184 23 11 C 1S -0.35113 -0.16922 -0.26268 -0.30278 24 1PX -0.10646 -0.07754 -0.01044 -0.09431 25 1PY 0.07682 0.06610 0.09760 0.03019 26 1PZ -0.21957 -0.02229 0.03362 -0.17732 27 12 H 1S 0.38314 0.11883 0.15078 0.32133 28 13 C 1S -0.34748 -0.22085 0.13780 0.34828 29 1PX 0.06979 0.10231 -0.00773 -0.08128 30 1PY -0.12711 0.05033 0.03227 0.07014 31 1PZ -0.15393 -0.03424 0.03154 0.15733 32 14 H 1S 0.33195 0.16261 -0.11670 -0.34057 33 15 H 1S 0.26964 0.19526 -0.09514 -0.24478 34 16 H 1S 0.27923 0.17348 0.21194 0.21391 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.07616 2 1PX 0.00455 0.98515 3 1PY -0.03809 -0.00088 1.08320 4 1PZ -0.03239 -0.02007 -0.04498 1.10931 5 2 H 1S 0.51066 0.16497 0.17751 -0.80818 0.86239 6 3 H 1S 0.52241 0.00667 -0.82436 0.14227 0.01477 7 4 C 1S 0.19130 -0.38290 0.17181 0.10699 -0.00018 8 1PX 0.40880 -0.62198 0.28738 0.17823 0.00077 9 1PY -0.13031 0.25700 -0.01417 -0.05880 0.00263 10 1PZ -0.05894 0.12525 -0.03775 0.03887 0.00723 11 5 H 1S -0.00191 0.01050 0.00368 -0.01168 0.05636 12 6 H 1S -0.00434 -0.01117 -0.00673 -0.00652 -0.01488 13 7 C 1S -0.02292 0.00862 -0.01355 -0.01022 0.00375 14 1PX 0.00866 -0.02647 0.00801 0.00232 -0.00205 15 1PY 0.03263 0.01664 0.02172 0.01971 -0.00641 16 1PZ 0.02900 0.05440 0.02817 0.01562 -0.00212 17 8 H 1S 0.00832 -0.00261 0.00338 0.00466 0.00043 18 9 C 1S -0.00478 -0.00084 -0.00668 0.01228 -0.00847 19 1PX -0.00080 0.00511 -0.01602 0.00368 -0.00418 20 1PY 0.00091 0.00100 0.00091 -0.00724 0.01371 21 1PZ 0.00419 -0.01414 -0.03114 -0.00650 -0.01864 22 10 H 1S 0.02085 0.02904 0.02039 0.02188 0.01122 23 11 C 1S 0.19662 0.29341 0.20722 0.25283 0.00867 24 1PX -0.32299 -0.32251 -0.27172 -0.34305 -0.00611 25 1PY -0.19942 -0.27667 -0.08930 -0.22669 0.00471 26 1PZ -0.21637 -0.28642 -0.18854 -0.16691 -0.00434 27 12 H 1S 0.00759 -0.00252 0.00622 -0.01196 0.06127 28 13 C 1S -0.00117 -0.00373 -0.01032 0.00323 0.00055 29 1PX -0.01031 0.01398 0.00542 0.00165 -0.00031 30 1PY 0.00171 -0.01921 0.02211 0.00046 -0.00272 31 1PZ -0.00597 -0.00372 -0.00264 -0.00671 -0.00076 32 14 H 1S -0.00275 -0.01340 -0.00332 -0.00510 0.00113 33 15 H 1S 0.03028 -0.04549 0.02229 0.01546 0.00071 34 16 H 1S -0.00751 0.00574 -0.00705 -0.00347 -0.00336 6 7 8 9 10 6 3 H 1S 0.87458 7 4 C 1S -0.00828 1.08170 8 1PX -0.00712 -0.03782 1.03437 9 1PY -0.01128 -0.02725 0.02376 1.00654 10 1PZ -0.00325 -0.00170 0.02197 -0.03917 1.12444 11 5 H 1S -0.01586 0.52187 -0.33639 -0.40560 0.65243 12 6 H 1S 0.01330 0.51975 -0.44684 -0.10303 -0.70361 13 7 C 1S 0.01003 -0.00014 -0.00586 -0.00762 0.00836 14 1PX -0.00238 -0.00263 0.00706 0.01424 -0.00948 15 1PY -0.01636 0.00439 -0.00696 0.00442 -0.00008 16 1PZ -0.02001 0.00201 -0.00719 -0.02663 0.00030 17 8 H 1S 0.00775 0.02358 0.00522 0.04785 0.00857 18 9 C 1S 0.04069 -0.01636 -0.01507 -0.01226 -0.00150 19 1PX 0.00061 0.01146 0.00372 0.01389 0.00337 20 1PY -0.05247 0.02103 0.01678 0.02496 0.00359 21 1PZ 0.02962 0.03381 0.00198 0.07697 0.01651 22 10 H 1S -0.01002 0.00816 0.00627 0.00501 0.00112 23 11 C 1S -0.00743 -0.00230 -0.00549 -0.00146 -0.01164 24 1PX 0.00437 0.00899 0.02506 -0.01362 0.00130 25 1PY -0.00051 -0.00743 0.00760 0.00314 0.01074 26 1PZ 0.00525 -0.01451 0.00373 -0.00086 0.00585 27 12 H 1S -0.00117 -0.01556 -0.01588 -0.00341 0.00466 28 13 C 1S 0.03048 0.18817 0.03287 0.42419 0.08781 29 1PX 0.00229 0.02061 0.08319 0.01646 -0.00675 30 1PY -0.05543 -0.41225 -0.03678 -0.70609 -0.17487 31 1PZ -0.01463 -0.11796 -0.01145 -0.21394 0.01783 32 14 H 1S 0.00235 -0.00015 0.00145 0.00140 -0.00779 33 15 H 1S -0.00604 -0.00565 -0.01079 -0.00152 0.00197 34 16 H 1S -0.00448 0.03814 0.06144 -0.01498 -0.00602 11 12 13 14 15 11 5 H 1S 0.87386 12 6 H 1S 0.01234 0.87214 13 7 C 1S 0.03245 0.00450 1.12393 14 1PX -0.04087 -0.00477 -0.02202 0.98222 15 1PY -0.02174 0.00140 0.05687 -0.00876 1.04039 16 1PZ 0.01746 0.01315 -0.02637 0.01200 -0.00730 17 8 H 1S -0.00767 0.00057 0.59191 -0.08946 0.70381 18 9 C 1S 0.00319 0.00362 0.30710 0.44549 -0.23542 19 1PX -0.00223 -0.00108 -0.45205 -0.47016 0.29930 20 1PY -0.00385 -0.00669 0.20511 0.31742 0.11982 21 1PZ -0.01068 -0.00843 -0.06450 -0.01004 0.39759 22 10 H 1S 0.00467 0.00296 -0.01780 -0.01524 0.01779 23 11 C 1S 0.00057 0.03118 -0.00455 -0.00505 0.01171 24 1PX -0.00507 -0.03978 0.01138 0.01240 0.00879 25 1PY -0.00306 -0.02652 -0.00782 -0.03024 0.01288 26 1PZ -0.00351 -0.02064 -0.00055 0.00024 -0.02794 27 12 H 1S 0.00998 0.00579 0.00181 -0.00387 -0.04072 28 13 C 1S -0.00538 -0.00237 0.21999 -0.33266 -0.21226 29 1PX -0.01071 0.00636 0.37058 -0.41831 -0.28958 30 1PY -0.00383 0.00659 0.21956 -0.30095 -0.07982 31 1PZ 0.00418 0.00960 -0.21717 0.29731 0.20120 32 14 H 1S -0.01656 0.05282 0.00715 0.00314 0.01445 33 15 H 1S 0.01523 -0.01623 -0.00558 0.00210 0.00463 34 16 H 1S -0.00078 -0.00831 0.03213 0.04174 -0.00316 16 17 18 19 20 16 1PZ 1.01139 17 8 H 1S -0.33404 0.86274 18 9 C 1S 0.06160 -0.01980 1.12822 19 1PX -0.06184 0.02229 0.05918 1.03357 20 1PY 0.31550 -0.00456 0.01092 0.02278 0.98360 21 1PZ 0.82064 -0.00367 -0.00630 -0.01688 0.00285 22 10 H 1S 0.00143 -0.00715 0.58532 0.68234 0.36340 23 11 C 1S -0.00816 0.04031 0.21465 0.00543 -0.37872 24 1PX 0.00537 -0.00367 -0.01549 0.07205 0.01296 25 1PY -0.02537 0.07888 0.46064 0.03174 -0.62985 26 1PZ -0.04552 -0.02168 -0.14917 -0.00610 0.25026 27 12 H 1S -0.07954 0.00136 -0.00123 0.00039 0.01881 28 13 C 1S 0.13474 -0.02035 -0.00357 0.01110 -0.00349 29 1PX 0.20952 -0.02650 -0.00855 0.02082 -0.01825 30 1PY 0.16037 -0.02014 0.00195 0.01672 0.00118 31 1PZ 0.00371 0.02677 -0.00695 -0.01076 -0.02140 32 14 H 1S 0.04394 0.02941 -0.00256 -0.00084 -0.03458 33 15 H 1S -0.00581 -0.01348 0.03700 -0.04179 0.02383 34 16 H 1S 0.03751 -0.00953 -0.00589 0.00682 -0.00321 21 22 23 24 25 21 1PZ 1.01932 22 10 H 1S -0.16518 0.86811 23 11 C 1S 0.14298 -0.02108 1.07721 24 1PX 0.00003 -0.00701 0.03082 1.07425 25 1PY 0.30276 -0.03967 -0.02249 -0.02861 0.99689 26 1PZ 0.03579 0.01895 0.03881 -0.04837 0.01375 27 12 H 1S 0.02678 0.03091 0.52419 -0.15307 -0.03124 28 13 C 1S -0.01367 0.04118 -0.02678 0.01414 -0.01144 29 1PX 0.00021 0.06142 -0.01557 -0.00550 -0.02325 30 1PY -0.01691 0.03486 0.00892 -0.01838 -0.03295 31 1PZ -0.05628 -0.03448 0.00909 -0.00968 0.01504 32 14 H 1S -0.08977 0.00439 0.00337 -0.00925 0.00543 33 15 H 1S 0.01217 -0.01127 0.01042 -0.00391 0.00396 34 16 H 1S -0.01655 -0.01413 0.51950 0.74681 -0.32813 26 27 28 29 30 26 1PZ 1.09763 27 12 H 1S 0.81578 0.85983 28 13 C 1S 0.00936 0.00119 1.07927 29 1PX 0.00967 0.00730 -0.03731 1.05672 30 1PY -0.01358 -0.00134 0.01449 -0.04090 1.00546 31 1PZ -0.01825 0.00615 0.02770 0.04079 -0.01153 32 14 H 1S 0.00469 0.02325 0.51662 0.10847 0.05017 33 15 H 1S -0.00092 0.00081 0.52274 -0.72510 0.34092 34 16 H 1S -0.19318 0.01835 0.01058 0.00422 -0.00411 31 32 33 34 31 1PZ 1.11082 32 14 H 1S 0.82625 0.86027 33 15 H 1S -0.24368 0.01441 0.87206 34 16 H 1S -0.00156 -0.00030 0.00232 0.87223 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.07616 2 1PX 0.00000 0.98515 3 1PY 0.00000 0.00000 1.08320 4 1PZ 0.00000 0.00000 0.00000 1.10931 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86239 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PZ 1.01932 22 10 H 1S 0.00000 0.86811 23 11 C 1S 0.00000 0.00000 1.07721 24 1PX 0.00000 0.00000 0.00000 1.07425 25 1PY 0.00000 0.00000 0.00000 0.00000 0.99689 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.09763 27 12 H 1S 0.00000 0.85983 28 13 C 1S 0.00000 0.00000 1.07927 29 1PX 0.00000 0.00000 0.00000 1.05672 30 1PY 0.00000 0.00000 0.00000 0.00000 1.00546 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PZ 1.11082 32 14 H 1S 0.00000 0.86027 33 15 H 1S 0.00000 0.00000 0.87206 34 16 H 1S 0.00000 0.00000 0.00000 0.87223 Gross orbital populations: 1 1 1 C 1S 1.07616 2 1PX 0.98515 3 1PY 1.08320 4 1PZ 1.10931 5 2 H 1S 0.86239 6 3 H 1S 0.87458 7 4 C 1S 1.08170 8 1PX 1.03437 9 1PY 1.00654 10 1PZ 1.12444 11 5 H 1S 0.87386 12 6 H 1S 0.87214 13 7 C 1S 1.12393 14 1PX 0.98222 15 1PY 1.04039 16 1PZ 1.01139 17 8 H 1S 0.86274 18 9 C 1S 1.12822 19 1PX 1.03357 20 1PY 0.98360 21 1PZ 1.01932 22 10 H 1S 0.86811 23 11 C 1S 1.07721 24 1PX 1.07425 25 1PY 0.99689 26 1PZ 1.09763 27 12 H 1S 0.85983 28 13 C 1S 1.07927 29 1PX 1.05672 30 1PY 1.00546 31 1PZ 1.11082 32 14 H 1S 0.86027 33 15 H 1S 0.87206 34 16 H 1S 0.87223 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.253818 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862390 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.874585 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.247061 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.873861 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872136 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.157928 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862740 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.164725 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.868107 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.245987 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859826 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.252276 0.000000 0.000000 0.000000 14 H 0.000000 0.860273 0.000000 0.000000 15 H 0.000000 0.000000 0.872061 0.000000 16 H 0.000000 0.000000 0.000000 0.872226 Mulliken charges: 1 1 C -0.253818 2 H 0.137610 3 H 0.125415 4 C -0.247061 5 H 0.126139 6 H 0.127864 7 C -0.157928 8 H 0.137260 9 C -0.164725 10 H 0.131893 11 C -0.245987 12 H 0.140174 13 C -0.252276 14 H 0.139727 15 H 0.127939 16 H 0.127774 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009208 4 C 0.006943 7 C -0.020668 9 C -0.032833 11 C 0.021961 13 C 0.015389 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1401 Y= -0.2735 Z= 0.1274 Tot= 0.3326 N-N= 1.475116603270D+02 E-N=-2.527481413075D+02 KE=-2.126729712128D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.094198 -1.121267 2 O -0.956735 -0.982417 3 O -0.942830 -0.959437 4 O -0.807936 -0.820711 5 O -0.757723 -0.775573 6 O -0.647675 -0.674134 7 O -0.618404 -0.612877 8 O -0.597156 -0.601890 9 O -0.524468 -0.510644 10 O -0.504535 -0.509889 11 O -0.494529 -0.480091 12 O -0.473146 -0.471508 13 O -0.471483 -0.476593 14 O -0.431012 -0.436475 15 O -0.415027 -0.412120 16 O -0.403628 -0.421971 17 O -0.347899 -0.366053 18 V 0.046815 -0.255536 19 V 0.143404 -0.185236 20 V 0.149574 -0.184270 21 V 0.159606 -0.184555 22 V 0.166029 -0.185398 23 V 0.180618 -0.188457 24 V 0.213928 -0.222426 25 V 0.215675 -0.202336 26 V 0.221697 -0.228162 27 V 0.228597 -0.214303 28 V 0.236256 -0.212851 29 V 0.237768 -0.211686 30 V 0.240587 -0.195981 31 V 0.244175 -0.230439 32 V 0.248264 -0.233478 33 V 0.250851 -0.233574 34 V 0.253831 -0.215905 Total kinetic energy from orbitals=-2.126729712128D+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 -0.014740222 -0.005039821 0.010755042 2 1 0.004050283 -0.005751172 -0.025333462 3 1 0.010067042 -0.015399187 0.003557297 4 6 0.010276207 0.021100930 0.001174279 5 1 -0.001298697 -0.015328946 0.012085079 6 1 -0.014711512 -0.007602760 -0.012968386 7 6 0.036455410 -0.017664472 0.021741036 8 1 -0.006240682 0.000379580 0.000546460 9 6 -0.030785932 -0.010985011 0.007303742 10 1 0.008508376 -0.002062620 -0.002077121 11 6 -0.013561543 0.039597019 -0.020768281 12 1 -0.003758683 0.002366768 0.016349110 13 6 0.018799431 0.007917252 -0.030292823 14 1 -0.005663931 0.001355404 0.021484132 15 1 -0.016801552 0.004694177 -0.004944105 16 1 0.019406006 0.002422858 0.001388000 ------------------------------------------------------------------- Cartesian Forces: Max 0.039597019 RMS 0.015238742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027976079 RMS 0.008365725 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00315 0.00742 0.00997 0.01116 0.01383 Eigenvalues --- 0.02947 0.03234 0.03893 0.04941 0.04998 Eigenvalues --- 0.05457 0.05929 0.06315 0.07255 0.07974 Eigenvalues --- 0.08007 0.08214 0.09079 0.09302 0.11360 Eigenvalues --- 0.12163 0.15952 0.15999 0.18498 0.19749 Eigenvalues --- 0.21986 0.25964 0.26983 0.27134 0.28960 Eigenvalues --- 0.29983 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.48605 RFO step: Lambda=-2.28442485D-02 EMin= 3.15079695D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04845235 RMS(Int)= 0.00162545 Iteration 2 RMS(Cart)= 0.00160323 RMS(Int)= 0.00044195 Iteration 3 RMS(Cart)= 0.00000268 RMS(Int)= 0.00044194 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.02402 0.00000 0.06078 0.06078 2.08279 R2 2.02201 0.01845 0.00000 0.04669 0.04669 2.06869 R3 2.91039 0.00638 0.00000 0.02856 0.02873 2.93912 R4 2.85374 0.02553 0.00000 0.08772 0.08801 2.94175 R5 2.02201 0.01819 0.00000 0.04605 0.04605 2.06805 R6 2.02201 0.01910 0.00000 0.04833 0.04833 2.07034 R7 2.92904 0.00400 0.00000 0.01509 0.01520 2.94424 R8 2.02201 0.00249 0.00000 0.00631 0.00631 2.02832 R9 2.58944 -0.02798 0.00000 -0.06052 -0.06088 2.52857 R10 2.88844 -0.01211 0.00000 -0.03624 -0.03609 2.85236 R11 2.02201 0.00381 0.00000 0.00965 0.00965 2.03165 R12 2.94221 -0.02344 0.00000 -0.09208 -0.09250 2.84970 R13 2.02201 0.01670 0.00000 0.04225 0.04225 2.06426 R14 2.02201 0.01903 0.00000 0.04817 0.04817 2.07018 R15 2.02201 0.02127 0.00000 0.05382 0.05382 2.07583 R16 2.02201 0.01734 0.00000 0.04387 0.04387 2.06588 A1 1.91946 -0.00371 0.00000 -0.03667 -0.03680 1.88266 A2 1.89812 -0.00149 0.00000 -0.01694 -0.01652 1.88160 A3 1.82423 0.00336 0.00000 0.04626 0.04690 1.87113 A4 1.89330 0.00416 0.00000 0.02116 0.02150 1.91481 A5 1.96640 0.00314 0.00000 -0.00315 -0.00306 1.96333 A6 1.96057 -0.00583 0.00000 -0.01267 -0.01369 1.94688 A7 1.97126 0.00206 0.00000 -0.02355 -0.02393 1.94733 A8 1.82617 0.00246 0.00000 0.04264 0.04349 1.86966 A9 1.95102 -0.00504 0.00000 -0.00093 -0.00138 1.94964 A10 1.92066 -0.00262 0.00000 -0.02592 -0.02572 1.89494 A11 1.83896 0.00214 0.00000 0.02577 0.02625 1.86522 A12 1.95871 0.00092 0.00000 -0.02113 -0.02148 1.93723 A13 2.13411 0.00022 0.00000 0.00428 0.00405 2.13816 A14 2.13645 -0.01057 0.00000 -0.05658 -0.05687 2.07958 A15 2.01074 0.01023 0.00000 0.05355 0.05387 2.06461 A16 2.10238 0.00568 0.00000 0.03877 0.03890 2.14128 A17 2.07771 0.00255 0.00000 -0.00118 -0.00180 2.07591 A18 2.10304 -0.00822 0.00000 -0.03732 -0.03716 2.06587 A19 1.81815 0.00168 0.00000 0.03523 0.03487 1.85302 A20 1.96530 0.00186 0.00000 -0.00010 0.00004 1.96534 A21 1.90795 0.00141 0.00000 0.02564 0.02560 1.93356 A22 1.95767 -0.00352 0.00000 -0.04323 -0.04324 1.91444 A23 1.91602 -0.00019 0.00000 0.00106 -0.00012 1.91590 A24 1.89732 -0.00107 0.00000 -0.01539 -0.01574 1.88159 A25 1.96558 0.00051 0.00000 0.00742 0.00694 1.97252 A26 1.91642 -0.00037 0.00000 -0.01967 -0.01994 1.89648 A27 1.87279 0.00204 0.00000 0.03440 0.03497 1.90776 A28 1.81603 -0.00162 0.00000 0.01557 0.01629 1.83232 A29 1.97199 0.00134 0.00000 -0.01269 -0.01350 1.95848 A30 1.92093 -0.00216 0.00000 -0.02851 -0.02839 1.89254 D1 2.73888 -0.00533 0.00000 -0.09972 -0.09957 2.63932 D2 0.65000 -0.00483 0.00000 -0.08263 -0.08235 0.56765 D3 -1.47392 -0.00470 0.00000 -0.08343 -0.08332 -1.55724 D4 0.65154 -0.00242 0.00000 -0.05809 -0.05810 0.59345 D5 -1.43734 -0.00192 0.00000 -0.04100 -0.04088 -1.47822 D6 2.72192 -0.00179 0.00000 -0.04180 -0.04185 2.68008 D7 -1.53373 -0.00546 0.00000 -0.06081 -0.06032 -1.59405 D8 2.66057 -0.00495 0.00000 -0.04372 -0.04310 2.61747 D9 0.53665 -0.00482 0.00000 -0.04452 -0.04407 0.49259 D10 0.92167 0.00096 0.00000 0.04865 0.04891 0.97059 D11 3.04713 -0.00121 0.00000 0.01875 0.01869 3.06582 D12 -1.12529 -0.00036 0.00000 0.01702 0.01665 -1.10864 D13 3.00527 0.00025 0.00000 0.03162 0.03207 3.03734 D14 -1.15246 -0.00191 0.00000 0.00172 0.00185 -1.15062 D15 0.95830 -0.00107 0.00000 -0.00001 -0.00020 0.95811 D16 -1.13326 0.00369 0.00000 0.04756 0.04772 -1.08555 D17 0.99219 0.00152 0.00000 0.01766 0.01749 1.00968 D18 3.10296 0.00237 0.00000 0.01593 0.01545 3.11841 D19 0.45987 -0.00669 0.00000 -0.04089 -0.04002 0.41985 D20 -1.55495 -0.00476 0.00000 -0.05213 -0.05156 -1.60651 D21 2.64071 -0.00316 0.00000 -0.02711 -0.02635 2.61436 D22 2.60732 -0.00573 0.00000 -0.05344 -0.05303 2.55429 D23 0.59250 -0.00379 0.00000 -0.06468 -0.06457 0.52793 D24 -1.49502 -0.00219 0.00000 -0.03966 -0.03936 -1.53439 D25 -1.58575 -0.00705 0.00000 -0.08030 -0.07982 -1.66557 D26 2.68262 -0.00512 0.00000 -0.09155 -0.09136 2.59126 D27 0.59509 -0.00352 0.00000 -0.06652 -0.06616 0.52894 D28 0.16095 -0.00302 0.00000 -0.03735 -0.03736 0.12360 D29 -2.99210 -0.00344 0.00000 -0.00995 -0.00883 -3.00093 D30 -2.91615 -0.00057 0.00000 -0.05664 -0.05775 -2.97390 D31 0.21399 -0.00100 0.00000 -0.02924 -0.02922 0.18476 D32 2.34054 0.00040 0.00000 0.01903 0.01940 2.35994 D33 -1.86821 -0.00078 0.00000 0.00881 0.00911 -1.85910 D34 0.21498 -0.00370 0.00000 -0.02250 -0.02203 0.19296 D35 -0.86564 -0.00160 0.00000 0.04085 0.04141 -0.82423 D36 1.20879 -0.00278 0.00000 0.03063 0.03112 1.23991 D37 -2.99120 -0.00570 0.00000 -0.00068 -0.00002 -2.99122 D38 0.76265 0.00133 0.00000 -0.00304 -0.00376 0.75889 D39 -1.36785 -0.00005 0.00000 -0.00152 -0.00128 -1.36913 D40 2.80402 0.00377 0.00000 0.04595 0.04565 2.84967 D41 -2.39041 0.00100 0.00000 0.02488 0.02403 -2.36638 D42 1.76228 -0.00039 0.00000 0.02640 0.02651 1.78879 D43 -0.34904 0.00344 0.00000 0.07387 0.07344 -0.27560 Item Value Threshold Converged? Maximum Force 0.027976 0.000450 NO RMS Force 0.008366 0.000300 NO Maximum Displacement 0.199302 0.001800 NO RMS Displacement 0.048639 0.001200 NO Predicted change in Energy=-1.320859D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.681952 -1.234119 -0.213935 2 1 0 0.894292 -1.106640 -1.287911 3 1 0 1.119926 -2.185540 0.104428 4 6 0 -0.862501 -1.282287 -0.036870 5 1 0 -1.149312 -1.880886 0.833220 6 1 0 -1.275720 -1.752954 -0.935763 7 6 0 -0.594898 1.237132 -0.391387 8 1 0 -1.051887 2.023886 -0.960803 9 6 0 0.714866 1.214297 -0.118622 10 1 0 1.371400 2.032313 -0.354548 11 6 0 1.304579 -0.014548 0.526545 12 1 0 1.079753 -0.012849 1.595517 13 6 0 -1.462856 0.139743 0.174898 14 1 0 -1.511272 0.343811 1.253172 15 1 0 -2.478749 0.166862 -0.228030 16 1 0 2.394170 -0.005882 0.413349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102163 0.000000 3 H 1.094705 1.775822 0.000000 4 C 1.555316 2.163857 2.183083 0.000000 5 H 2.206438 3.045483 2.402788 1.094366 0.000000 6 H 2.150047 2.291436 2.647309 1.095576 1.778102 7 C 2.787278 2.917997 3.860199 2.558274 3.395449 8 H 3.765449 3.700649 4.854973 3.438066 4.298286 9 C 2.450491 2.605029 3.431139 2.954268 3.736485 10 H 3.341361 3.309354 4.250198 4.009714 4.803947 11 C 1.556705 2.157139 2.219344 2.573098 3.098201 12 H 2.218978 3.089487 2.635440 2.836990 3.006558 13 C 2.576605 3.041287 3.476014 1.558025 2.148172 14 H 3.074492 3.787829 3.826282 2.174696 2.292739 15 H 3.457308 3.757999 4.312167 2.179181 2.662129 16 H 2.198578 2.521029 2.543628 3.526729 4.030905 6 7 8 9 10 6 H 0.000000 7 C 3.114559 0.000000 8 H 3.783550 1.073339 0.000000 9 C 3.665341 1.338059 2.118046 0.000000 10 H 4.655459 2.121320 2.497986 1.075104 0.000000 11 C 3.437781 2.453021 3.452586 1.507999 2.229446 12 H 3.870865 2.883521 3.902172 2.139463 2.840862 13 C 2.202474 1.509401 2.238014 2.446077 3.448934 14 H 3.040287 2.083827 2.816979 2.755949 3.707506 15 H 2.373575 2.172799 2.453860 3.362776 4.280135 16 H 4.282576 3.335748 4.228896 2.142870 2.406234 11 12 13 14 15 11 C 0.000000 12 H 1.092360 0.000000 13 C 2.793951 2.916557 0.000000 14 H 2.930089 2.637768 1.098482 0.000000 15 H 3.862106 4.002569 1.093217 1.778000 0.000000 16 H 1.095490 1.767841 3.867134 4.009996 4.917982 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -0.135899 -1.358697 -0.349956 2 1 0 0.078290 -1.274342 -1.427810 3 1 0 -0.342527 -2.410963 -0.129908 4 6 0 -1.398134 -0.501846 -0.047339 5 1 0 -1.959155 -0.898674 0.804378 6 1 0 -2.037219 -0.543842 -0.936210 7 6 0 0.308566 1.391570 -0.263939 8 1 0 0.394210 2.348534 -0.742415 9 6 0 1.353679 0.571475 -0.103982 10 1 0 2.361115 0.861562 -0.342247 11 6 0 1.113083 -0.825334 0.410897 12 1 0 0.965776 -0.798437 1.492945 13 6 0 -1.025189 0.969749 0.303034 14 1 0 -0.910018 1.053341 1.392259 15 1 0 -1.835930 1.632592 -0.010752 16 1 0 1.988825 -1.451266 0.207471 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7179472 4.5230898 2.6511346 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9492307778 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994093 0.009962 -0.003885 0.108000 Ang= 12.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.260840493212E-02 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 1.0001 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 -0.007962801 0.006733143 0.009683599 2 1 0.002400615 -0.002513186 -0.002867032 3 1 0.002710015 -0.000453910 0.002187444 4 6 0.010589223 0.014705181 0.000857248 5 1 0.001047527 -0.005414628 0.001775716 6 1 -0.004821537 -0.001128919 -0.001612483 7 6 -0.000474160 -0.005271297 0.004526276 8 1 -0.005360028 0.003127132 -0.000492200 9 6 -0.000747673 -0.000507342 0.002051596 10 1 0.004764882 0.001102140 -0.002679034 11 6 -0.004966493 -0.000620909 -0.014399446 12 1 -0.001020689 -0.003504254 0.005922326 13 6 0.008329879 -0.003612098 -0.011890388 14 1 -0.004848212 -0.001048231 0.007147009 15 1 -0.004231361 0.001217051 -0.001342488 16 1 0.004590812 -0.002809873 0.001131857 ------------------------------------------------------------------- Cartesian Forces: Max 0.014705181 RMS 0.005361997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009386589 RMS 0.002578034 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.29D-02 DEPred=-1.32D-02 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 4.02D-01 DXNew= 5.0454D-01 1.2070D+00 Trust test= 9.80D-01 RLast= 4.02D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00312 0.00738 0.00967 0.01130 0.01426 Eigenvalues --- 0.02880 0.03174 0.03814 0.04659 0.04919 Eigenvalues --- 0.05338 0.05810 0.06174 0.07219 0.08034 Eigenvalues --- 0.08177 0.08689 0.09150 0.09522 0.11458 Eigenvalues --- 0.12216 0.15459 0.16012 0.18666 0.19999 Eigenvalues --- 0.21894 0.26213 0.26516 0.28204 0.28376 Eigenvalues --- 0.32316 0.34463 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.38740 0.51363 RFO step: Lambda=-5.25213078D-03 EMin= 3.12165953D-03 Quartic linear search produced a step of 0.15306. Iteration 1 RMS(Cart)= 0.04919178 RMS(Int)= 0.00176564 Iteration 2 RMS(Cart)= 0.00193257 RMS(Int)= 0.00052204 Iteration 3 RMS(Cart)= 0.00000251 RMS(Int)= 0.00052204 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08279 0.00297 0.00930 0.00780 0.01711 2.09989 R2 2.06869 0.00211 0.00715 0.00551 0.01265 2.08135 R3 2.93912 -0.00615 0.00440 -0.02615 -0.02137 2.91775 R4 2.94175 -0.00939 0.01347 -0.03665 -0.02291 2.91884 R5 2.06805 0.00410 0.00705 0.01143 0.01848 2.08653 R6 2.07034 0.00363 0.00740 0.00999 0.01738 2.08772 R7 2.94424 -0.00537 0.00233 -0.01982 -0.01745 2.92679 R8 2.02832 0.00484 0.00097 0.01430 0.01527 2.04359 R9 2.52857 0.00539 -0.00932 0.01328 0.00358 2.53214 R10 2.85236 -0.00303 -0.00552 -0.00713 -0.01294 2.83942 R11 2.03165 0.00434 0.00148 0.01276 0.01424 2.04589 R12 2.84970 0.00125 -0.01416 0.00437 -0.00988 2.83983 R13 2.06426 0.00600 0.00647 0.01716 0.02363 2.08789 R14 2.07018 0.00443 0.00737 0.01237 0.01975 2.08992 R15 2.07583 0.00703 0.00824 0.02005 0.02829 2.10412 R16 2.06588 0.00446 0.00672 0.01254 0.01925 2.08513 A1 1.88266 -0.00042 -0.00563 -0.01144 -0.01723 1.86543 A2 1.88160 0.00011 -0.00253 0.01169 0.00927 1.89088 A3 1.87113 -0.00039 0.00718 0.00795 0.01523 1.88636 A4 1.91481 0.00100 0.00329 0.00999 0.01362 1.92843 A5 1.96333 -0.00177 -0.00047 -0.02926 -0.02940 1.93394 A6 1.94688 0.00143 -0.00209 0.01184 0.00865 1.95553 A7 1.94733 -0.00259 -0.00366 -0.02465 -0.02860 1.91873 A8 1.86966 0.00098 0.00666 0.01486 0.02215 1.89181 A9 1.94964 0.00313 -0.00021 0.03302 0.03166 1.98131 A10 1.89494 -0.00051 -0.00394 -0.02238 -0.02628 1.86865 A11 1.86522 0.00090 0.00402 0.01894 0.02349 1.88871 A12 1.93723 -0.00209 -0.00329 -0.02235 -0.02579 1.91145 A13 2.13816 0.00326 0.00062 0.01338 0.01421 2.15237 A14 2.07958 -0.00361 -0.00870 -0.03151 -0.03999 2.03960 A15 2.06461 0.00038 0.00825 0.02010 0.02654 2.09116 A16 2.14128 0.00330 0.00595 0.01305 0.01960 2.16088 A17 2.07591 -0.00234 -0.00028 0.00075 -0.00089 2.07502 A18 2.06587 -0.00098 -0.00569 -0.01396 -0.01902 2.04685 A19 1.85302 0.00094 0.00534 0.02263 0.02715 1.88017 A20 1.96534 -0.00249 0.00001 -0.03823 -0.03862 1.92672 A21 1.93356 -0.00150 0.00392 -0.01607 -0.01276 1.92080 A22 1.91444 0.00107 -0.00662 0.00865 0.00271 1.91714 A23 1.91590 0.00217 -0.00002 0.03623 0.03607 1.95197 A24 1.88159 -0.00004 -0.00241 -0.01065 -0.01402 1.86757 A25 1.97252 -0.00115 0.00106 0.01020 0.00967 1.98219 A26 1.89648 -0.00197 -0.00305 -0.01055 -0.01386 1.88262 A27 1.90776 0.00228 0.00535 0.00348 0.00958 1.91734 A28 1.83232 0.00252 0.00249 0.03216 0.03529 1.86761 A29 1.95848 -0.00029 -0.00207 -0.01097 -0.01277 1.94572 A30 1.89254 -0.00156 -0.00434 -0.02542 -0.02986 1.86269 D1 2.63932 -0.00228 -0.01524 -0.08442 -0.09938 2.53994 D2 0.56765 -0.00080 -0.01260 -0.05242 -0.06480 0.50285 D3 -1.55724 -0.00077 -0.01275 -0.05466 -0.06779 -1.62503 D4 0.59345 -0.00238 -0.00889 -0.08286 -0.09159 0.50186 D5 -1.47822 -0.00090 -0.00626 -0.05086 -0.05701 -1.53523 D6 2.68008 -0.00087 -0.00640 -0.05309 -0.06000 2.62008 D7 -1.59405 -0.00186 -0.00923 -0.06090 -0.06980 -1.66384 D8 2.61747 -0.00039 -0.00660 -0.02889 -0.03522 2.58225 D9 0.49259 -0.00035 -0.00674 -0.03113 -0.03821 0.45438 D10 0.97059 0.00182 0.00749 0.07731 0.08490 1.05549 D11 3.06582 0.00231 0.00286 0.08059 0.08296 -3.13441 D12 -1.10864 -0.00053 0.00255 0.02908 0.03186 -1.07678 D13 3.03734 0.00004 0.00491 0.05150 0.05665 3.09399 D14 -1.15062 0.00052 0.00028 0.05478 0.05471 -1.09591 D15 0.95811 -0.00232 -0.00003 0.00328 0.00361 0.96172 D16 -1.08555 0.00112 0.00730 0.05169 0.05897 -1.02657 D17 1.00968 0.00161 0.00268 0.05497 0.05703 1.06671 D18 3.11841 -0.00123 0.00236 0.00347 0.00593 3.12434 D19 0.41985 0.00015 -0.00612 -0.03323 -0.03949 0.38037 D20 -1.60651 -0.00103 -0.00789 -0.07212 -0.07991 -1.68641 D21 2.61436 0.00069 -0.00403 -0.03742 -0.04160 2.57276 D22 2.55429 -0.00055 -0.00812 -0.03104 -0.03899 2.51530 D23 0.52793 -0.00173 -0.00988 -0.06993 -0.07941 0.44852 D24 -1.53439 -0.00001 -0.00602 -0.03522 -0.04110 -1.57549 D25 -1.66557 -0.00177 -0.01222 -0.05895 -0.07098 -1.73654 D26 2.59126 -0.00295 -0.01398 -0.09784 -0.11139 2.47986 D27 0.52894 -0.00123 -0.01013 -0.06313 -0.07309 0.45585 D28 0.12360 -0.00097 -0.00572 -0.03984 -0.04522 0.07838 D29 -3.00093 -0.00010 -0.00135 -0.02911 -0.02946 -3.03039 D30 -2.97390 -0.00176 -0.00884 -0.09130 -0.10137 -3.07527 D31 0.18476 -0.00088 -0.00447 -0.08056 -0.08561 0.09915 D32 2.35994 0.00193 0.00297 0.05540 0.05880 2.41875 D33 -1.85910 0.00051 0.00139 0.06820 0.07007 -1.78903 D34 0.19296 0.00000 -0.00337 0.05144 0.04858 0.24154 D35 -0.82423 0.00286 0.00634 0.10619 0.11268 -0.71155 D36 1.23991 0.00144 0.00476 0.11900 0.12394 1.36385 D37 -2.99122 0.00093 0.00000 0.10224 0.10245 -2.88876 D38 0.75889 -0.00066 -0.00057 0.01303 0.01144 0.77033 D39 -1.36913 0.00117 -0.00020 0.04050 0.04012 -1.32900 D40 2.84967 -0.00073 0.00699 0.02658 0.03355 2.88321 D41 -2.36638 0.00014 0.00368 0.02304 0.02579 -2.34058 D42 1.78879 0.00196 0.00406 0.05051 0.05448 1.84327 D43 -0.27560 0.00007 0.01124 0.03658 0.04790 -0.22769 Item Value Threshold Converged? Maximum Force 0.009387 0.000450 NO RMS Force 0.002578 0.000300 NO Maximum Displacement 0.193878 0.001800 NO RMS Displacement 0.048872 0.001200 NO Predicted change in Energy=-3.344901D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.686192 -1.234681 -0.196838 2 1 0 0.926360 -1.185041 -1.280652 3 1 0 1.127812 -2.168140 0.186190 4 6 0 -0.849651 -1.259290 -0.040208 5 1 0 -1.129999 -1.887959 0.823109 6 1 0 -1.284251 -1.731181 -0.939634 7 6 0 -0.604107 1.264362 -0.337685 8 1 0 -1.098089 2.067852 -0.866697 9 6 0 0.718671 1.225316 -0.127438 10 1 0 1.396508 2.022660 -0.404716 11 6 0 1.319456 -0.005367 0.491273 12 1 0 1.109465 -0.020584 1.575892 13 6 0 -1.473068 0.144251 0.160235 14 1 0 -1.613868 0.302554 1.253344 15 1 0 -2.476615 0.177391 -0.297256 16 1 0 2.418925 -0.029805 0.374342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111215 0.000000 3 H 1.101401 1.777271 0.000000 4 C 1.544005 2.167586 2.188064 0.000000 5 H 2.183029 3.024652 2.362600 1.104145 0.000000 6 H 2.163540 2.302469 2.697492 1.104774 1.776411 7 C 2.816013 3.038271 3.880214 2.552959 3.400166 8 H 3.813016 3.853708 4.899676 3.437248 4.301732 9 C 2.461190 2.680085 3.432390 2.939474 3.743474 10 H 3.340364 3.358221 4.240774 3.993656 4.814949 11 C 1.544582 2.164688 2.192576 2.561214 3.107104 12 H 2.189923 3.090200 2.558047 2.825652 3.011473 13 C 2.586767 3.098456 3.480288 1.548791 2.164942 14 H 3.123523 3.884178 3.841869 2.167178 2.284202 15 H 3.465166 3.795198 4.327485 2.185666 2.708184 16 H 2.186397 2.510244 2.504964 3.516684 4.031003 6 7 8 9 10 6 H 0.000000 7 C 3.130210 0.000000 8 H 3.804290 1.081419 0.000000 9 C 3.662272 1.339952 2.134710 0.000000 10 H 4.643698 2.140554 2.537416 1.082637 0.000000 11 C 3.435873 2.449384 3.462202 1.502773 2.218474 12 H 3.870904 2.872141 3.898859 2.146234 2.860078 13 C 2.182340 1.502554 2.212564 2.460728 3.475926 14 H 3.008967 2.115672 2.806578 2.863353 3.843214 15 H 2.340305 2.165508 2.407995 3.367022 4.291578 16 H 4.281907 3.364606 4.278986 2.172090 2.421751 11 12 13 14 15 11 C 0.000000 12 H 1.104865 0.000000 13 C 2.816055 2.949701 0.000000 14 H 3.046302 2.761340 1.113450 0.000000 15 H 3.881409 4.050660 1.103405 1.778865 0.000000 16 H 1.105939 1.777214 3.901762 4.140836 4.945733 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.179682 -1.366774 -0.322743 2 1 0 0.371142 -1.325527 -1.416562 3 1 0 0.230194 -2.427069 -0.028964 4 6 0 -1.230570 -0.798224 -0.054615 5 1 0 -1.699005 -1.335466 0.788639 6 1 0 -1.856683 -0.984431 -0.945590 7 6 0 -0.015037 1.440642 -0.220624 8 1 0 -0.171745 2.414691 -0.663497 9 6 0 1.191018 0.867063 -0.111491 10 1 0 2.116963 1.353582 -0.390828 11 6 0 1.279687 -0.547610 0.387673 12 1 0 1.129610 -0.569276 1.482083 13 6 0 -1.234662 0.715396 0.273543 14 1 0 -1.251935 0.824683 1.381483 15 1 0 -2.161556 1.178589 -0.105696 16 1 0 2.272307 -0.992725 0.188474 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6801161 4.5598545 2.6224096 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7205386828 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993362 0.001832 0.002387 -0.114989 Ang= 13.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.921472977751E-03 A.U. after 12 cycles NFock= 11 Conv=0.91D-08 -V/T= 1.0000 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 -0.002667128 0.002469507 0.000022222 2 1 0.000910768 -0.001417835 0.001447340 3 1 -0.000037486 0.000099717 0.000645733 4 6 0.003152421 0.003680186 -0.000085669 5 1 0.000091068 -0.001209742 -0.000441165 6 1 -0.000989530 -0.000343493 0.000481672 7 6 0.002075521 -0.002541881 -0.000732787 8 1 -0.001016211 0.002134260 0.001464967 9 6 -0.001171217 0.000609547 0.000461269 10 1 -0.000042683 0.000041963 -0.000798035 11 6 -0.000130086 -0.002032971 -0.004055567 12 1 0.000565109 -0.000595948 0.001588880 13 6 0.002280552 -0.001892055 0.000386123 14 1 -0.002075889 0.000382977 -0.000517522 15 1 0.000016741 0.000120332 -0.000350216 16 1 -0.000961951 0.000495437 0.000482754 ------------------------------------------------------------------- Cartesian Forces: Max 0.004055567 RMS 0.001483855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002391010 RMS 0.000641460 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -3.53D-03 DEPred=-3.34D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.59D-01 DXNew= 8.4853D-01 1.3785D+00 Trust test= 1.06D+00 RLast= 4.59D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00303 0.00643 0.00986 0.01162 0.01426 Eigenvalues --- 0.02788 0.03038 0.03708 0.04390 0.04849 Eigenvalues --- 0.05290 0.05644 0.06143 0.07455 0.08275 Eigenvalues --- 0.08393 0.08851 0.09342 0.09701 0.11624 Eigenvalues --- 0.12377 0.15621 0.16015 0.18931 0.20110 Eigenvalues --- 0.21821 0.26149 0.26370 0.28117 0.28428 Eigenvalues --- 0.32094 0.34430 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37402 Eigenvalues --- 0.38252 0.51861 RFO step: Lambda=-9.40757053D-04 EMin= 3.02936177D-03 Quartic linear search produced a step of 0.36421. Iteration 1 RMS(Cart)= 0.04524250 RMS(Int)= 0.00137350 Iteration 2 RMS(Cart)= 0.00146074 RMS(Int)= 0.00034490 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00034490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09989 -0.00128 0.00623 -0.00655 -0.00032 2.09957 R2 2.08135 0.00013 0.00461 -0.00091 0.00370 2.08505 R3 2.91775 -0.00239 -0.00778 -0.00504 -0.01262 2.90512 R4 2.91884 -0.00229 -0.00834 -0.00157 -0.00992 2.90891 R5 2.08653 0.00032 0.00673 -0.00163 0.00510 2.09163 R6 2.08772 0.00014 0.00633 -0.00192 0.00441 2.09213 R7 2.92679 -0.00162 -0.00636 -0.00255 -0.00882 2.91797 R8 2.04359 0.00133 0.00556 0.00137 0.00693 2.05051 R9 2.53214 -0.00125 0.00130 -0.00642 -0.00527 2.52688 R10 2.83942 -0.00036 -0.00471 0.00043 -0.00447 2.83494 R11 2.04589 0.00021 0.00518 -0.00233 0.00285 2.04874 R12 2.83983 0.00038 -0.00360 0.00072 -0.00285 2.83698 R13 2.08789 0.00146 0.00861 0.00111 0.00972 2.09761 R14 2.08992 -0.00102 0.00719 -0.00670 0.00049 2.09041 R15 2.10412 -0.00019 0.01030 -0.00557 0.00474 2.10885 R16 2.08513 0.00013 0.00701 -0.00257 0.00444 2.08957 A1 1.86543 -0.00029 -0.00627 -0.00581 -0.01216 1.85327 A2 1.89088 0.00035 0.00338 0.00806 0.01148 1.90236 A3 1.88636 -0.00015 0.00555 0.00439 0.00986 1.89622 A4 1.92843 -0.00001 0.00496 -0.00867 -0.00344 1.92499 A5 1.93394 -0.00014 -0.01071 -0.00428 -0.01462 1.91932 A6 1.95553 0.00023 0.00315 0.00636 0.00851 1.96405 A7 1.91873 -0.00033 -0.01042 0.00101 -0.00949 1.90924 A8 1.89181 0.00022 0.00807 -0.00101 0.00731 1.89911 A9 1.98131 0.00050 0.01153 0.00848 0.01917 2.00048 A10 1.86865 -0.00043 -0.00957 -0.00966 -0.01926 1.84939 A11 1.88871 0.00020 0.00855 0.00116 0.00993 1.89863 A12 1.91145 -0.00021 -0.00939 -0.00108 -0.01044 1.90101 A13 2.15237 0.00004 0.00518 -0.00748 -0.00228 2.15009 A14 2.03960 -0.00017 -0.01456 0.00190 -0.01264 2.02696 A15 2.09116 0.00014 0.00967 0.00626 0.01444 2.10559 A16 2.16088 -0.00007 0.00714 -0.00935 -0.00186 2.15902 A17 2.07502 -0.00055 -0.00033 0.00670 0.00545 2.08047 A18 2.04685 0.00062 -0.00693 0.00335 -0.00322 2.04363 A19 1.88017 0.00039 0.00989 0.01226 0.02142 1.90159 A20 1.92672 -0.00036 -0.01407 0.00178 -0.01252 1.91419 A21 1.92080 0.00034 -0.00465 0.00777 0.00301 1.92381 A22 1.91714 0.00004 0.00099 -0.00375 -0.00228 1.91486 A23 1.95197 -0.00009 0.01314 -0.01013 0.00291 1.95489 A24 1.86757 -0.00033 -0.00511 -0.00807 -0.01358 1.85399 A25 1.98219 -0.00012 0.00352 0.00515 0.00746 1.98965 A26 1.88262 0.00033 -0.00505 0.01647 0.01129 1.89391 A27 1.91734 0.00039 0.00349 -0.00785 -0.00396 1.91338 A28 1.86761 0.00019 0.01285 0.00273 0.01567 1.88328 A29 1.94572 -0.00018 -0.00465 -0.00887 -0.01313 1.93259 A30 1.86269 -0.00063 -0.01087 -0.00708 -0.01797 1.84471 D1 2.53994 -0.00080 -0.03619 -0.03244 -0.06850 2.47144 D2 0.50285 -0.00022 -0.02360 -0.02084 -0.04438 0.45847 D3 -1.62503 -0.00044 -0.02469 -0.02435 -0.04931 -1.67433 D4 0.50186 -0.00065 -0.03336 -0.02531 -0.05861 0.44325 D5 -1.53523 -0.00007 -0.02076 -0.01371 -0.03448 -1.56972 D6 2.62008 -0.00029 -0.02185 -0.01722 -0.03941 2.58066 D7 -1.66384 -0.00062 -0.02542 -0.01793 -0.04322 -1.70706 D8 2.58225 -0.00005 -0.01283 -0.00632 -0.01909 2.56316 D9 0.45438 -0.00026 -0.01392 -0.00984 -0.02402 0.43036 D10 1.05549 0.00081 0.03092 0.04908 0.08010 1.13559 D11 -3.13441 0.00089 0.03021 0.05308 0.08300 -3.05141 D12 -1.07678 0.00047 0.01160 0.04903 0.06069 -1.01609 D13 3.09399 0.00029 0.02063 0.04228 0.06309 -3.12610 D14 -1.09591 0.00036 0.01993 0.04628 0.06600 -1.02991 D15 0.96172 -0.00005 0.00131 0.04223 0.04369 1.00540 D16 -1.02657 0.00034 0.02148 0.03245 0.05394 -0.97263 D17 1.06671 0.00041 0.02077 0.03645 0.05685 1.12356 D18 3.12434 0.00000 0.00216 0.03240 0.03454 -3.12431 D19 0.38037 -0.00002 -0.01438 -0.01942 -0.03400 0.34637 D20 -1.68641 -0.00040 -0.02910 -0.03697 -0.06619 -1.75260 D21 2.57276 -0.00004 -0.01515 -0.03355 -0.04894 2.52382 D22 2.51530 0.00003 -0.01420 -0.01165 -0.02579 2.48952 D23 0.44852 -0.00035 -0.02892 -0.02920 -0.05797 0.39055 D24 -1.57549 0.00001 -0.01497 -0.02578 -0.04073 -1.61622 D25 -1.73654 -0.00049 -0.02585 -0.02310 -0.04887 -1.78541 D26 2.47986 -0.00087 -0.04057 -0.04065 -0.08105 2.39881 D27 0.45585 -0.00051 -0.02662 -0.03723 -0.06381 0.39204 D28 0.07838 -0.00072 -0.01647 -0.04952 -0.06608 0.01229 D29 -3.03039 -0.00059 -0.01073 -0.07554 -0.08616 -3.11655 D30 -3.07527 -0.00021 -0.03692 0.02034 -0.01718 -3.09245 D31 0.09915 -0.00008 -0.03118 -0.00568 -0.03726 0.06189 D32 2.41875 0.00096 0.02142 0.09550 0.11684 2.53558 D33 -1.78903 0.00142 0.02552 0.12079 0.14635 -1.64268 D34 0.24154 0.00068 0.01769 0.10914 0.12688 0.36842 D35 -0.71155 0.00048 0.04104 0.03013 0.07120 -0.64036 D36 1.36385 0.00094 0.04514 0.05542 0.10071 1.46456 D37 -2.88876 0.00020 0.03731 0.04377 0.08124 -2.80752 D38 0.77033 -0.00031 0.00417 -0.02311 -0.01964 0.75069 D39 -1.32900 -0.00013 0.01461 -0.03051 -0.01608 -1.34509 D40 2.88321 0.00031 0.01222 -0.01161 0.00050 2.88371 D41 -2.34058 -0.00017 0.00939 -0.04720 -0.03841 -2.37899 D42 1.84327 0.00001 0.01984 -0.05459 -0.03486 1.80842 D43 -0.22769 0.00045 0.01745 -0.03569 -0.01828 -0.24597 Item Value Threshold Converged? Maximum Force 0.002391 0.000450 NO RMS Force 0.000641 0.000300 NO Maximum Displacement 0.209195 0.001800 NO RMS Displacement 0.045072 0.001200 NO Predicted change in Energy=-7.562868D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.686926 -1.244564 -0.184517 2 1 0 0.947035 -1.262222 -1.264543 3 1 0 1.117448 -2.162586 0.250557 4 6 0 -0.843398 -1.252022 -0.038150 5 1 0 -1.127124 -1.887040 0.822871 6 1 0 -1.285079 -1.734843 -0.931171 7 6 0 -0.606297 1.275248 -0.313557 8 1 0 -1.116867 2.124350 -0.755996 9 6 0 0.718012 1.229503 -0.134333 10 1 0 1.389796 2.036573 -0.403997 11 6 0 1.334852 -0.004599 0.457527 12 1 0 1.164252 -0.019375 1.554246 13 6 0 -1.479121 0.143528 0.142453 14 1 0 -1.699250 0.295100 1.225933 15 1 0 -2.458991 0.174344 -0.369014 16 1 0 2.431550 -0.029058 0.314952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111047 0.000000 3 H 1.103359 1.770656 0.000000 4 C 1.537326 2.170206 2.181145 0.000000 5 H 2.172184 3.008293 2.332717 1.106845 0.000000 6 H 2.164872 2.305827 2.711380 1.107107 1.767704 7 C 2.835230 3.123455 3.886929 2.553264 3.400411 8 H 3.863915 3.998397 4.937927 3.462655 4.310937 9 C 2.474772 2.745637 3.437144 2.933465 3.746146 10 H 3.362746 3.437823 4.258585 3.991974 4.820252 11 C 1.539331 2.167381 2.178762 2.558618 3.120638 12 H 2.179960 3.088272 2.509013 2.843554 3.045240 13 C 2.593351 3.137197 3.474480 1.544124 2.170271 14 H 3.170768 3.953548 3.863335 2.173470 2.291620 15 H 3.456028 3.803512 4.316946 2.180397 2.728326 16 H 2.184179 2.493850 2.506582 3.513632 4.046510 6 7 8 9 10 6 H 0.000000 7 C 3.146878 0.000000 8 H 3.866828 1.085084 0.000000 9 C 3.665334 1.337165 2.134009 0.000000 10 H 4.653649 2.138266 2.532778 1.084146 0.000000 11 C 3.433113 2.449620 3.466408 1.501266 2.216219 12 H 3.888361 2.880900 3.890538 2.147121 2.848247 13 C 2.172234 1.500186 2.205017 2.466445 3.480361 14 H 2.990870 2.127267 2.759233 2.926874 3.902768 15 H 2.310646 2.155815 2.398661 3.355858 4.275778 16 H 4.275028 3.365227 4.286649 2.173027 2.422596 11 12 13 14 15 11 C 0.000000 12 H 1.110007 0.000000 13 C 2.835429 3.001187 0.000000 14 H 3.144207 2.899367 1.115956 0.000000 15 H 3.886956 4.106622 1.105754 1.770775 0.000000 16 H 1.106198 1.772565 3.918277 4.242461 4.942324 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.334248 -1.350222 -0.300256 2 1 0 0.524288 -1.363289 -1.394851 3 1 0 0.501800 -2.381877 0.053318 4 6 0 -1.123590 -0.931104 -0.050414 5 1 0 -1.535862 -1.519208 0.791767 6 1 0 -1.729732 -1.201905 -0.936385 7 6 0 -0.179488 1.436348 -0.202079 8 1 0 -0.443864 2.425521 -0.561313 9 6 0 1.082148 1.001661 -0.116444 10 1 0 1.944456 1.600683 -0.386575 11 6 0 1.344144 -0.396577 0.363229 12 1 0 1.231116 -0.441263 1.466562 13 6 0 -1.318666 0.570987 0.249565 14 1 0 -1.431577 0.700370 1.352229 15 1 0 -2.271808 0.917100 -0.191365 16 1 0 2.378407 -0.722694 0.145007 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6585464 4.5772930 2.5959988 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5845076232 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998327 0.002191 0.000803 -0.057765 Ang= 6.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.178014602250E-02 A.U. after 12 cycles NFock= 11 Conv=0.79D-08 -V/T= 0.9999 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 0.000711322 0.000697493 -0.001654667 2 1 0.000126475 -0.000112649 0.001374710 3 1 -0.000253098 -0.000447843 0.000313817 4 6 -0.000747505 -0.000230054 0.000135377 5 1 -0.000205065 0.000294300 -0.000232508 6 1 0.000162545 -0.000135911 0.000223121 7 6 -0.001115542 0.000752111 0.001161574 8 1 0.000228913 0.000243106 -0.000151562 9 6 0.001456346 0.000227459 0.001070894 10 1 -0.000350182 -0.000206564 -0.000476028 11 6 0.000775300 -0.001292102 -0.000570270 12 1 0.000410955 0.000461864 -0.000126354 13 6 -0.000449712 -0.001099960 0.001541257 14 1 0.000114649 0.000413178 -0.001881492 15 1 0.000081431 -0.000169556 -0.000414963 16 1 -0.000946835 0.000605127 -0.000312908 ------------------------------------------------------------------- Cartesian Forces: Max 0.001881492 RMS 0.000735956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001793232 RMS 0.000389317 Search for a local minimum. Step number 4 out of a maximum of 99 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 3 4 DE= -8.59D-04 DEPred=-7.56D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 4.17D-01 DXNew= 1.4270D+00 1.2514D+00 Trust test= 1.14D+00 RLast= 4.17D-01 DXMaxT set to 1.25D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00276 0.00488 0.00946 0.01134 0.01512 Eigenvalues --- 0.02723 0.03059 0.03645 0.04335 0.04798 Eigenvalues --- 0.05219 0.05602 0.06111 0.07569 0.08384 Eigenvalues --- 0.08617 0.09081 0.09532 0.09843 0.11741 Eigenvalues --- 0.12474 0.15666 0.16011 0.19111 0.20231 Eigenvalues --- 0.21789 0.26376 0.26503 0.28443 0.28617 Eigenvalues --- 0.32517 0.34312 0.37060 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37340 Eigenvalues --- 0.38503 0.52041 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.00505197D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.27299 -0.27299 Iteration 1 RMS(Cart)= 0.03470903 RMS(Int)= 0.00070924 Iteration 2 RMS(Cart)= 0.00084262 RMS(Int)= 0.00020821 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00020821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09957 -0.00130 -0.00009 -0.00481 -0.00489 2.09468 R2 2.08505 0.00040 0.00101 0.00102 0.00203 2.08708 R3 2.90512 0.00086 -0.00345 0.00350 0.00011 2.90523 R4 2.90891 0.00003 -0.00271 -0.00045 -0.00318 2.90573 R5 2.09163 -0.00030 0.00139 -0.00141 -0.00002 2.09162 R6 2.09213 -0.00019 0.00120 -0.00102 0.00019 2.09232 R7 2.91797 -0.00001 -0.00241 -0.00009 -0.00250 2.91547 R8 2.05051 0.00014 0.00189 0.00025 0.00214 2.05266 R9 2.52688 0.00103 -0.00144 0.00336 0.00192 2.52879 R10 2.83494 0.00050 -0.00122 0.00253 0.00119 2.83613 R11 2.04874 -0.00025 0.00078 -0.00103 -0.00026 2.04848 R12 2.83698 -0.00019 -0.00078 0.00028 -0.00040 2.83658 R13 2.09761 -0.00019 0.00265 -0.00116 0.00150 2.09911 R14 2.09041 -0.00091 0.00013 -0.00344 -0.00330 2.08711 R15 2.10885 -0.00179 0.00129 -0.00660 -0.00531 2.10354 R16 2.08957 0.00012 0.00121 0.00002 0.00123 2.09080 A1 1.85327 0.00003 -0.00332 -0.00145 -0.00483 1.84844 A2 1.90236 0.00000 0.00313 0.00136 0.00458 1.90693 A3 1.89622 -0.00022 0.00269 -0.00237 0.00029 1.89651 A4 1.92499 -0.00021 -0.00094 -0.00537 -0.00612 1.91887 A5 1.91932 0.00007 -0.00399 -0.00017 -0.00390 1.91542 A6 1.96405 0.00031 0.00232 0.00754 0.00928 1.97332 A7 1.90924 0.00037 -0.00259 0.00383 0.00143 1.91067 A8 1.89911 -0.00020 0.00200 -0.00515 -0.00305 1.89607 A9 2.00048 -0.00010 0.00523 0.00629 0.01087 2.01135 A10 1.84939 -0.00008 -0.00526 -0.00213 -0.00748 1.84191 A11 1.89863 -0.00022 0.00271 -0.00340 -0.00062 1.89802 A12 1.90101 0.00023 -0.00285 -0.00009 -0.00271 1.89830 A13 2.15009 -0.00038 -0.00062 -0.00654 -0.00697 2.14312 A14 2.02696 0.00029 -0.00345 -0.00062 -0.00387 2.02309 A15 2.10559 0.00010 0.00394 0.00823 0.01131 2.11690 A16 2.15902 -0.00031 -0.00051 -0.00736 -0.00770 2.15131 A17 2.08047 -0.00004 0.00149 0.00875 0.00964 2.09011 A18 2.04363 0.00034 -0.00088 -0.00167 -0.00237 2.04126 A19 1.90159 0.00021 0.00585 0.00757 0.01299 1.91458 A20 1.91419 0.00033 -0.00342 0.00669 0.00324 1.91743 A21 1.92381 0.00024 0.00082 0.00001 0.00106 1.92487 A22 1.91486 -0.00049 -0.00062 -0.00438 -0.00492 1.90994 A23 1.95489 -0.00028 0.00080 -0.00895 -0.00812 1.94676 A24 1.85399 0.00000 -0.00371 -0.00094 -0.00475 1.84924 A25 1.98965 0.00013 0.00204 0.00749 0.00869 1.99834 A26 1.89391 0.00039 0.00308 0.00611 0.00933 1.90325 A27 1.91338 -0.00011 -0.00108 -0.00504 -0.00588 1.90750 A28 1.88328 -0.00048 0.00428 -0.00634 -0.00206 1.88122 A29 1.93259 0.00004 -0.00358 -0.00253 -0.00577 1.92681 A30 1.84471 0.00002 -0.00491 -0.00002 -0.00500 1.83972 D1 2.47144 0.00004 -0.01870 0.00716 -0.01150 2.45993 D2 0.45847 0.00004 -0.01211 0.01045 -0.00171 0.45677 D3 -1.67433 -0.00004 -0.01346 0.01011 -0.00339 -1.67773 D4 0.44325 0.00012 -0.01600 0.01115 -0.00486 0.43839 D5 -1.56972 0.00013 -0.00941 0.01444 0.00494 -1.56478 D6 2.58066 0.00005 -0.01076 0.01411 0.00325 2.58391 D7 -1.70706 -0.00004 -0.01180 0.00996 -0.00186 -1.70892 D8 2.56316 -0.00003 -0.00521 0.01326 0.00794 2.57110 D9 0.43036 -0.00011 -0.00656 0.01292 0.00625 0.43661 D10 1.13559 0.00038 0.02187 0.02919 0.05107 1.18666 D11 -3.05141 0.00011 0.02266 0.03251 0.05508 -2.99633 D12 -1.01609 0.00044 0.01657 0.03533 0.05184 -0.96425 D13 -3.12610 0.00033 0.01722 0.02602 0.04332 -3.08278 D14 -1.02991 0.00006 0.01802 0.02933 0.04733 -0.98258 D15 1.00540 0.00039 0.01193 0.03215 0.04409 1.04950 D16 -0.97263 0.00033 0.01473 0.02428 0.03907 -0.93356 D17 1.12356 0.00006 0.01552 0.02760 0.04307 1.16663 D18 -3.12431 0.00039 0.00943 0.03041 0.03984 -3.08447 D19 0.34637 -0.00031 -0.00928 -0.04568 -0.05510 0.29126 D20 -1.75260 -0.00007 -0.01807 -0.04681 -0.06496 -1.81756 D21 2.52382 -0.00025 -0.01336 -0.04745 -0.06096 2.46286 D22 2.48952 -0.00007 -0.00704 -0.03888 -0.04601 2.44351 D23 0.39055 0.00018 -0.01583 -0.04001 -0.05586 0.33469 D24 -1.61622 -0.00001 -0.01112 -0.04064 -0.05186 -1.66808 D25 -1.78541 -0.00015 -0.01334 -0.04327 -0.05663 -1.84203 D26 2.39881 0.00009 -0.02213 -0.04440 -0.06648 2.33233 D27 0.39204 -0.00009 -0.01742 -0.04504 -0.06248 0.32956 D28 0.01229 -0.00004 -0.01804 -0.00216 -0.02034 -0.00804 D29 -3.11655 0.00038 -0.02352 0.02553 0.00185 -3.11470 D30 -3.09245 -0.00058 -0.00469 -0.03843 -0.04327 -3.13572 D31 0.06189 -0.00017 -0.01017 -0.01074 -0.02109 0.04081 D32 2.53558 0.00000 0.03190 0.01482 0.04661 2.58219 D33 -1.64268 0.00024 0.03995 0.02285 0.06264 -1.58005 D34 0.36842 0.00002 0.03464 0.01786 0.05246 0.42088 D35 -0.64036 0.00050 0.01944 0.04848 0.06795 -0.57240 D36 1.46456 0.00074 0.02749 0.05652 0.08398 1.54854 D37 -2.80752 0.00052 0.02218 0.05152 0.07381 -2.73372 D38 0.75069 -0.00033 -0.00536 -0.02531 -0.03093 0.71976 D39 -1.34509 -0.00056 -0.00439 -0.03547 -0.03990 -1.38498 D40 2.88371 -0.00007 0.00014 -0.02595 -0.02599 2.85773 D41 -2.37899 0.00006 -0.01049 0.00062 -0.01007 -2.38906 D42 1.80842 -0.00017 -0.00952 -0.00954 -0.01904 1.78938 D43 -0.24597 0.00032 -0.00499 -0.00003 -0.00513 -0.25110 Item Value Threshold Converged? Maximum Force 0.001793 0.000450 NO RMS Force 0.000389 0.000300 NO Maximum Displacement 0.144452 0.001800 NO RMS Displacement 0.034601 0.001200 NO Predicted change in Energy=-2.113534D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.686510 -1.248770 -0.178256 2 1 0 0.948363 -1.292468 -1.254454 3 1 0 1.110224 -2.163061 0.273756 4 6 0 -0.843530 -1.250216 -0.028181 5 1 0 -1.128436 -1.873381 0.841060 6 1 0 -1.285127 -1.752492 -0.910573 7 6 0 -0.609432 1.286381 -0.280586 8 1 0 -1.116779 2.150357 -0.700128 9 6 0 0.717446 1.234865 -0.114869 10 1 0 1.383088 2.044287 -0.392062 11 6 0 1.351223 -0.007621 0.439858 12 1 0 1.228241 -0.023961 1.543708 13 6 0 -1.490779 0.141719 0.126144 14 1 0 -1.775691 0.293788 1.191412 15 1 0 -2.441612 0.167395 -0.439002 16 1 0 2.440035 -0.024482 0.255433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108458 0.000000 3 H 1.104434 1.766227 0.000000 4 C 1.537383 2.171730 2.177523 0.000000 5 H 2.173286 3.006947 2.327519 1.106836 0.000000 6 H 2.162725 2.306155 2.703499 1.107206 1.762777 7 C 2.849022 3.166324 3.893990 2.559850 3.392867 8 H 3.883074 4.052793 4.951118 3.477078 4.308812 9 C 2.484636 2.781976 3.442557 2.935947 3.739288 10 H 3.372708 3.473707 4.268436 3.992992 4.814194 11 C 1.537647 2.164214 2.175222 2.565160 3.129015 12 H 2.181465 3.084988 2.490472 2.875199 3.077011 13 C 2.601290 3.148390 3.478364 1.542799 2.168645 14 H 3.212150 3.989854 3.899577 2.177218 2.288734 15 H 3.443640 3.779959 4.307503 2.175376 2.743675 16 H 2.182159 2.472374 2.518383 3.516342 4.061450 6 7 8 9 10 6 H 0.000000 7 C 3.176192 0.000000 8 H 3.912143 1.086219 0.000000 9 C 3.683442 1.338179 2.131909 0.000000 10 H 4.669450 2.134710 2.521010 1.084011 0.000000 11 C 3.437817 2.457163 3.470947 1.501055 2.214370 12 H 3.915142 2.902084 3.906607 2.143929 2.837047 13 C 2.169127 1.500817 2.203912 2.475745 3.485314 14 H 2.974266 2.124189 2.731105 2.967782 3.943288 15 H 2.290372 2.152698 2.399064 3.350255 4.260665 16 H 4.268773 3.362281 4.277143 2.165731 2.411679 11 12 13 14 15 11 C 0.000000 12 H 1.110800 0.000000 13 C 2.863162 3.070832 0.000000 14 H 3.230058 3.041165 1.113146 0.000000 15 H 3.897259 4.175593 1.106405 1.765694 0.000000 16 H 1.104450 1.768643 3.936450 4.330092 4.934525 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.452054 -1.322199 -0.288898 2 1 0 0.639572 -1.351733 -1.380980 3 1 0 0.705825 -2.328409 0.089146 4 6 0 -1.035744 -1.027461 -0.037636 5 1 0 -1.392565 -1.632936 0.817445 6 1 0 -1.618249 -1.376918 -0.911978 7 6 0 -0.306208 1.421983 -0.181977 8 1 0 -0.650152 2.393697 -0.524533 9 6 0 0.989720 1.096778 -0.107568 10 1 0 1.789345 1.772443 -0.388916 11 6 0 1.387957 -0.278567 0.342986 12 1 0 1.325554 -0.337141 1.450483 13 6 0 -1.377555 0.453613 0.226590 14 1 0 -1.566235 0.594399 1.314558 15 1 0 -2.333216 0.702807 -0.272157 16 1 0 2.438779 -0.501085 0.085951 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6405717 4.5684811 2.5688196 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4135741685 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999007 0.001524 -0.000053 -0.044522 Ang= 5.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.200501674931E-02 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9999 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 0.000436505 0.000388942 -0.000533596 2 1 -0.000165493 0.000243013 0.000067910 3 1 -0.000179494 -0.000390503 0.000309351 4 6 -0.000531174 -0.000432325 0.000155804 5 1 0.000240148 0.000432344 0.000202015 6 1 0.000187139 -0.000144351 -0.000146166 7 6 0.000648151 -0.000651058 -0.000150219 8 1 0.000163210 0.000066490 0.000373108 9 6 -0.000919100 -0.001065674 -0.000847419 10 1 -0.000088017 0.000408022 0.000672276 11 6 -0.000453805 0.000284397 0.000902625 12 1 -0.000030810 0.000155241 -0.000371886 13 6 0.000158691 0.000616354 0.000918440 14 1 0.000347177 -0.000079778 -0.000473772 15 1 -0.000049177 0.000108691 -0.000567303 16 1 0.000236047 0.000060194 -0.000511168 ------------------------------------------------------------------- Cartesian Forces: Max 0.001065674 RMS 0.000450394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001173418 RMS 0.000230599 Search for a local minimum. Step number 5 out of a maximum of 99 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 4 5 DE= -2.25D-04 DEPred=-2.11D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.90D-01 DXNew= 2.1046D+00 8.6890D-01 Trust test= 1.06D+00 RLast= 2.90D-01 DXMaxT set to 1.25D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00175 0.00466 0.00987 0.01384 0.01540 Eigenvalues --- 0.02699 0.03139 0.03594 0.04352 0.04771 Eigenvalues --- 0.05180 0.05504 0.05986 0.07620 0.08500 Eigenvalues --- 0.08742 0.09227 0.09656 0.09968 0.11841 Eigenvalues --- 0.12558 0.15625 0.16009 0.19306 0.20330 Eigenvalues --- 0.21735 0.26485 0.26626 0.28357 0.29162 Eigenvalues --- 0.32535 0.34233 0.36795 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37235 0.37560 Eigenvalues --- 0.38423 0.53227 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.58760181D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02245 0.11848 -0.14093 Iteration 1 RMS(Cart)= 0.02459893 RMS(Int)= 0.00033180 Iteration 2 RMS(Cart)= 0.00038460 RMS(Int)= 0.00013707 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00013707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09468 -0.00011 -0.00015 -0.00145 -0.00160 2.09308 R2 2.08708 0.00038 0.00057 0.00135 0.00192 2.08900 R3 2.90523 0.00001 -0.00178 0.00156 -0.00018 2.90505 R4 2.90573 -0.00015 -0.00147 -0.00032 -0.00177 2.90396 R5 2.09162 -0.00015 0.00072 -0.00087 -0.00015 2.09147 R6 2.09232 0.00011 0.00063 -0.00001 0.00062 2.09293 R7 2.91547 -0.00001 -0.00130 0.00021 -0.00112 2.91434 R8 2.05266 -0.00017 0.00102 -0.00062 0.00040 2.05306 R9 2.52879 -0.00117 -0.00070 -0.00071 -0.00142 2.52737 R10 2.83613 -0.00067 -0.00060 -0.00131 -0.00200 2.83414 R11 2.04848 0.00008 0.00040 -0.00005 0.00035 2.04883 R12 2.83658 -0.00061 -0.00041 -0.00213 -0.00247 2.83411 R13 2.09911 -0.00037 0.00140 -0.00166 -0.00026 2.09885 R14 2.08711 0.00032 -0.00001 0.00016 0.00015 2.08726 R15 2.10354 -0.00055 0.00055 -0.00341 -0.00286 2.10068 R16 2.09080 0.00033 0.00065 0.00098 0.00163 2.09244 A1 1.84844 0.00012 -0.00182 0.00269 0.00083 1.84927 A2 1.90693 -0.00006 0.00172 -0.00083 0.00094 1.90788 A3 1.89651 0.00006 0.00140 -0.00102 0.00038 1.89690 A4 1.91887 -0.00012 -0.00062 -0.00397 -0.00447 1.91440 A5 1.91542 0.00013 -0.00215 0.00118 -0.00082 1.91460 A6 1.97332 -0.00011 0.00141 0.00203 0.00306 1.97638 A7 1.91067 0.00010 -0.00131 0.00014 -0.00104 1.90963 A8 1.89607 -0.00014 0.00096 -0.00317 -0.00210 1.89396 A9 2.01135 -0.00025 0.00295 0.00090 0.00337 2.01472 A10 1.84191 0.00012 -0.00288 0.00329 0.00034 1.84225 A11 1.89802 -0.00004 0.00139 -0.00350 -0.00202 1.89600 A12 1.89830 0.00025 -0.00153 0.00262 0.00124 1.89954 A13 2.14312 -0.00020 -0.00048 -0.00404 -0.00431 2.13881 A14 2.02309 0.00007 -0.00187 -0.00075 -0.00241 2.02068 A15 2.11690 0.00012 0.00229 0.00471 0.00651 2.12341 A16 2.15131 -0.00020 -0.00044 -0.00363 -0.00395 2.14736 A17 2.09011 0.00022 0.00099 0.00563 0.00623 2.09635 A18 2.04126 -0.00001 -0.00051 -0.00148 -0.00187 2.03939 A19 1.91458 -0.00003 0.00331 0.00128 0.00435 1.91893 A20 1.91743 0.00005 -0.00169 0.00405 0.00234 1.91977 A21 1.92487 0.00000 0.00045 -0.00203 -0.00146 1.92341 A22 1.90994 -0.00011 -0.00043 -0.00119 -0.00156 1.90837 A23 1.94676 -0.00006 0.00023 -0.00510 -0.00485 1.94191 A24 1.84924 0.00015 -0.00202 0.00316 0.00110 1.85034 A25 1.99834 0.00007 0.00125 0.00410 0.00476 2.00310 A26 1.90325 -0.00009 0.00180 -0.00105 0.00084 1.90409 A27 1.90750 0.00006 -0.00069 -0.00051 -0.00101 1.90649 A28 1.88122 -0.00007 0.00216 -0.00448 -0.00226 1.87896 A29 1.92681 -0.00015 -0.00198 -0.00191 -0.00368 1.92314 A30 1.83972 0.00020 -0.00265 0.00383 0.00113 1.84084 D1 2.45993 0.00020 -0.00991 0.02975 0.01989 2.47982 D2 0.45677 0.00008 -0.00629 0.02750 0.02118 0.47795 D3 -1.67773 0.00005 -0.00702 0.02588 0.01883 -1.65889 D4 0.43839 0.00015 -0.00837 0.02923 0.02087 0.45925 D5 -1.56478 0.00004 -0.00475 0.02697 0.02216 -1.54262 D6 2.58391 0.00000 -0.00548 0.02536 0.01981 2.60373 D7 -1.70892 0.00016 -0.00613 0.02922 0.02309 -1.68583 D8 2.57110 0.00004 -0.00251 0.02696 0.02439 2.59549 D9 0.43661 0.00001 -0.00324 0.02535 0.02204 0.45865 D10 1.18666 -0.00005 0.01243 0.00346 0.01591 1.20257 D11 -2.99633 -0.00017 0.01293 0.00532 0.01820 -2.97813 D12 -0.96425 0.00005 0.00972 0.01038 0.02006 -0.94419 D13 -3.08278 0.00020 0.00986 0.00674 0.01667 -3.06611 D14 -0.98258 0.00008 0.01036 0.00861 0.01896 -0.96363 D15 1.04950 0.00029 0.00715 0.01366 0.02082 1.07032 D16 -0.93356 0.00006 0.00848 0.00390 0.01242 -0.92114 D17 1.16663 -0.00006 0.00898 0.00576 0.01471 1.18134 D18 -3.08447 0.00015 0.00576 0.01081 0.01657 -3.06790 D19 0.29126 -0.00011 -0.00603 -0.03969 -0.04578 0.24548 D20 -1.81756 0.00001 -0.01079 -0.03591 -0.04671 -1.86427 D21 2.46286 -0.00021 -0.00827 -0.03961 -0.04795 2.41491 D22 2.44351 -0.00018 -0.00467 -0.04162 -0.04634 2.39717 D23 0.33469 -0.00006 -0.00942 -0.03784 -0.04726 0.28742 D24 -1.66808 -0.00028 -0.00690 -0.04154 -0.04851 -1.71659 D25 -1.84203 0.00006 -0.00816 -0.03820 -0.04635 -1.88838 D26 2.33233 0.00018 -0.01292 -0.03442 -0.04728 2.28505 D27 0.32956 -0.00004 -0.01040 -0.03812 -0.04852 0.28104 D28 -0.00804 0.00013 -0.00977 0.01366 0.00383 -0.00422 D29 -3.11470 -0.00025 -0.01210 -0.00470 -0.01682 -3.13152 D30 -3.13572 0.00037 -0.00339 0.02028 0.01674 -3.11898 D31 0.04081 -0.00001 -0.00572 0.00192 -0.00390 0.03690 D32 2.58219 0.00022 0.01751 0.03374 0.05122 2.63342 D33 -1.58005 0.00009 0.02203 0.03181 0.05377 -1.52628 D34 0.42088 0.00021 0.01906 0.03286 0.05194 0.47282 D35 -0.57240 -0.00001 0.01156 0.02753 0.03911 -0.53329 D36 1.54854 -0.00014 0.01608 0.02560 0.04166 1.59020 D37 -2.73372 -0.00002 0.01311 0.02665 0.03983 -2.69389 D38 0.71976 0.00006 -0.00346 -0.01805 -0.02166 0.69811 D39 -1.38498 0.00009 -0.00316 -0.02308 -0.02627 -1.41125 D40 2.85773 0.00000 -0.00051 -0.02319 -0.02377 2.83395 D41 -2.38906 -0.00029 -0.00564 -0.03522 -0.04100 -2.43006 D42 1.78938 -0.00027 -0.00534 -0.04025 -0.04561 1.74377 D43 -0.25110 -0.00035 -0.00269 -0.04035 -0.04311 -0.29421 Item Value Threshold Converged? Maximum Force 0.001173 0.000450 NO RMS Force 0.000231 0.000300 YES Maximum Displacement 0.097219 0.001800 NO RMS Displacement 0.024564 0.001200 NO Predicted change in Energy=-7.574425D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684974 -1.250951 -0.179157 2 1 0 0.938928 -1.301046 -1.256096 3 1 0 1.107846 -2.165482 0.275635 4 6 0 -0.843706 -1.251028 -0.016721 5 1 0 -1.119324 -1.852282 0.870659 6 1 0 -1.289405 -1.778245 -0.882759 7 6 0 -0.608807 1.287725 -0.272237 8 1 0 -1.113890 2.165683 -0.665195 9 6 0 0.717261 1.234378 -0.106693 10 1 0 1.377523 2.057625 -0.355287 11 6 0 1.359207 -0.010917 0.428460 12 1 0 1.261254 -0.029058 1.534645 13 6 0 -1.496518 0.140541 0.108844 14 1 0 -1.817723 0.297929 1.161358 15 1 0 -2.427339 0.162197 -0.490448 16 1 0 2.443463 -0.024730 0.218252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107610 0.000000 3 H 1.105451 1.766913 0.000000 4 C 1.537286 2.171713 2.174915 0.000000 5 H 2.172373 3.010540 2.326464 1.106759 0.000000 6 H 2.161312 2.309235 2.690472 1.107532 1.763203 7 C 2.850862 3.172570 3.895087 2.562369 3.380308 8 H 3.891726 4.072031 4.957848 3.488184 4.301502 9 C 2.486595 2.792604 3.443512 2.936316 3.722329 10 H 3.384866 3.504924 4.278483 3.999458 4.798391 11 C 1.536708 2.163052 2.174555 2.566883 3.119179 12 H 2.182255 3.083842 2.484542 2.886313 3.071185 13 C 2.603479 3.142075 3.482567 1.542204 2.166560 14 H 3.234116 3.999992 3.925794 2.176200 2.279402 15 H 3.432256 3.749540 4.301454 2.174745 2.760732 16 H 2.180329 2.462988 2.523883 3.516319 4.056973 6 7 8 9 10 6 H 0.000000 7 C 3.199395 0.000000 8 H 3.953822 1.086432 0.000000 9 C 3.702011 1.337425 2.128935 0.000000 10 H 4.701556 2.131935 2.512937 1.084196 0.000000 11 C 3.443528 2.459782 3.471293 1.499747 2.212117 12 H 3.925476 2.914767 3.911201 2.141539 2.817731 13 C 2.169773 1.499761 2.201531 2.478659 3.485790 14 H 2.961086 2.120464 2.705583 2.985136 3.950486 15 H 2.283445 2.149765 2.402007 3.344450 4.252985 16 H 4.268647 3.358492 4.270029 2.161184 2.408605 11 12 13 14 15 11 C 0.000000 12 H 1.110662 0.000000 13 C 2.877543 3.109176 0.000000 14 H 3.274967 3.118712 1.111633 0.000000 15 H 3.900293 4.212280 1.107271 1.765932 0.000000 16 H 1.104532 1.769330 3.944963 4.376216 4.925638 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.480599 -1.313016 -0.287200 2 1 0 0.658988 -1.345301 -1.379873 3 1 0 0.757314 -2.312497 0.095540 4 6 0 -1.011181 -1.052095 -0.023074 5 1 0 -1.339051 -1.645086 0.852013 6 1 0 -1.593617 -1.441570 -0.880805 7 6 0 -0.338013 1.415527 -0.176120 8 1 0 -0.698485 2.390059 -0.493423 9 6 0 0.964057 1.119107 -0.102271 10 1 0 1.746368 1.825518 -0.356150 11 6 0 1.400951 -0.248726 0.330626 12 1 0 1.365144 -0.312754 1.438863 13 6 0 -1.394386 0.423440 0.210047 14 1 0 -1.620897 0.574441 1.287832 15 1 0 -2.339002 0.643736 -0.324012 16 1 0 2.451072 -0.441961 0.047966 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6402992 4.5657495 2.5579525 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.3691425266 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 0.000802 -0.000428 -0.011501 Ang= 1.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.210919074868E-02 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 0.9999 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 0.000278778 -0.000188951 -0.000033527 2 1 -0.000170661 0.000269756 -0.000313503 3 1 -0.000094405 -0.000132475 0.000031949 4 6 -0.000413371 -0.000563444 0.000203065 5 1 0.000287939 0.000242823 0.000250276 6 1 0.000106709 -0.000045313 0.000005648 7 6 0.000361685 -0.000041376 0.000132550 8 1 -0.000013998 -0.000009944 -0.000120295 9 6 -0.000711509 -0.000075646 -0.000006006 10 1 0.000166204 0.000266915 0.000105508 11 6 -0.000254653 0.000081226 0.000711483 12 1 -0.000100130 0.000023602 -0.000305477 13 6 -0.000022818 0.000393843 -0.000221838 14 1 0.000015104 -0.000113845 0.000249015 15 1 0.000060711 0.000063513 -0.000375816 16 1 0.000504416 -0.000170685 -0.000313031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000711509 RMS 0.000264919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000556865 RMS 0.000130819 Search for a local minimum. Step number 6 out of a maximum of 99 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 4 5 6 DE= -1.04D-04 DEPred=-7.57D-05 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-01 DXNew= 2.1046D+00 6.5861D-01 Trust test= 1.38D+00 RLast= 2.20D-01 DXMaxT set to 1.25D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00050 0.00699 0.00985 0.01401 0.01619 Eigenvalues --- 0.02832 0.03170 0.03576 0.04321 0.04765 Eigenvalues --- 0.05175 0.05415 0.05933 0.07742 0.08517 Eigenvalues --- 0.08760 0.09367 0.09853 0.09993 0.11862 Eigenvalues --- 0.12571 0.15713 0.16015 0.19407 0.20358 Eigenvalues --- 0.21721 0.26634 0.26895 0.28671 0.29290 Eigenvalues --- 0.32755 0.34829 0.36963 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37234 0.37274 0.38130 Eigenvalues --- 0.39257 0.53260 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.03739201D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.91225 -0.57132 -0.31426 -0.02666 Iteration 1 RMS(Cart)= 0.06831826 RMS(Int)= 0.00247648 Iteration 2 RMS(Cart)= 0.00301489 RMS(Int)= 0.00078137 Iteration 3 RMS(Cart)= 0.00000193 RMS(Int)= 0.00078136 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09308 0.00025 -0.00314 0.00040 -0.00273 2.09035 R2 2.08900 0.00009 0.00254 0.00139 0.00393 2.09293 R3 2.90505 0.00002 -0.00047 -0.00089 -0.00150 2.90355 R4 2.90396 0.00012 -0.00297 -0.00037 -0.00296 2.90100 R5 2.09147 0.00000 0.00000 0.00003 0.00002 2.09150 R6 2.09293 -0.00003 0.00074 0.00026 0.00100 2.09394 R7 2.91434 0.00026 -0.00211 0.00076 -0.00188 2.91246 R8 2.05306 0.00004 0.00128 0.00045 0.00173 2.05479 R9 2.52737 -0.00037 -0.00079 -0.00148 -0.00212 2.52525 R10 2.83414 -0.00007 -0.00153 -0.00049 -0.00232 2.83182 R11 2.04883 0.00028 0.00031 0.00139 0.00170 2.05053 R12 2.83411 0.00021 -0.00247 0.00012 -0.00188 2.83223 R13 2.09885 -0.00030 0.00053 -0.00128 -0.00075 2.09810 R14 2.08726 0.00056 -0.00097 0.00252 0.00155 2.08881 R15 2.10068 0.00022 -0.00429 -0.00034 -0.00463 2.09605 R16 2.09244 0.00015 0.00203 0.00151 0.00354 2.09598 A1 1.84927 0.00010 -0.00121 0.00360 0.00210 1.85137 A2 1.90788 -0.00010 0.00273 -0.00096 0.00211 1.90999 A3 1.89690 0.00006 0.00071 0.00103 0.00223 1.89912 A4 1.91440 -0.00005 -0.00626 -0.00355 -0.00901 1.90539 A5 1.91460 0.00005 -0.00247 0.00076 -0.00105 1.91355 A6 1.97638 -0.00005 0.00618 -0.00056 0.00363 1.98001 A7 1.90963 0.00000 -0.00072 -0.00197 -0.00174 1.90789 A8 1.89396 -0.00010 -0.00276 -0.00257 -0.00433 1.88963 A9 2.01472 -0.00013 0.00729 -0.00012 0.00390 2.01862 A10 1.84225 0.00010 -0.00275 0.00393 0.00068 1.84293 A11 1.89600 0.00008 -0.00179 -0.00039 -0.00122 1.89477 A12 1.89954 0.00007 -0.00007 0.00153 0.00249 1.90203 A13 2.13881 0.00001 -0.00637 -0.00417 -0.00938 2.12943 A14 2.02068 0.00000 -0.00385 -0.00349 -0.00619 2.01449 A15 2.12341 -0.00001 0.01018 0.00748 0.01523 2.13863 A16 2.14736 -0.00001 -0.00628 -0.00372 -0.00922 2.13814 A17 2.09635 0.00006 0.00912 0.00683 0.01425 2.11059 A18 2.03939 -0.00005 -0.00260 -0.00314 -0.00495 2.03444 A19 1.91893 0.00004 0.00897 0.00197 0.00992 1.92885 A20 1.91977 -0.00006 0.00290 0.00152 0.00454 1.92431 A21 1.92341 -0.00012 -0.00089 -0.00383 -0.00424 1.91917 A22 1.90837 -0.00002 -0.00316 0.00021 -0.00294 1.90543 A23 1.94191 0.00006 -0.00712 -0.00289 -0.00953 1.93238 A24 1.85034 0.00012 -0.00098 0.00310 0.00194 1.85228 A25 2.00310 0.00014 0.00750 0.00627 0.01035 2.01345 A26 1.90409 -0.00015 0.00425 -0.00299 0.00196 1.90605 A27 1.90649 -0.00003 -0.00303 -0.00066 -0.00246 1.90403 A28 1.87896 -0.00002 -0.00234 -0.00213 -0.00351 1.87545 A29 1.92314 -0.00009 -0.00567 -0.00383 -0.00843 1.91470 A30 1.84084 0.00015 -0.00116 0.00310 0.00150 1.84234 D1 2.47982 0.00013 0.01239 0.06521 0.07804 2.55786 D2 0.47795 0.00007 0.01756 0.06299 0.08049 0.55843 D3 -1.65889 0.00014 0.01471 0.06305 0.07787 -1.58102 D4 0.45925 0.00010 0.01582 0.06343 0.07939 0.53864 D5 -1.54262 0.00003 0.02098 0.06120 0.08183 -1.46078 D6 2.60373 0.00010 0.01813 0.06127 0.07922 2.68295 D7 -1.68583 0.00011 0.01928 0.06547 0.08488 -1.60094 D8 2.59549 0.00004 0.02445 0.06324 0.08733 2.68281 D9 0.45865 0.00011 0.02160 0.06331 0.08472 0.54336 D10 1.20257 -0.00010 0.03406 -0.00596 0.02821 1.23078 D11 -2.97813 -0.00014 0.03759 -0.00349 0.03387 -2.94427 D12 -0.94419 -0.00011 0.03759 -0.00107 0.03641 -0.90778 D13 -3.06611 0.00008 0.03166 -0.00068 0.03138 -3.03473 D14 -0.96363 0.00004 0.03519 0.00180 0.03704 -0.92659 D15 1.07032 0.00007 0.03519 0.00421 0.03958 1.10990 D16 -0.92114 0.00002 0.02609 -0.00510 0.02148 -0.89966 D17 1.18134 -0.00003 0.02962 -0.00263 0.02714 1.20848 D18 -3.06790 0.00001 0.02962 -0.00021 0.02968 -3.03822 D19 0.24548 -0.00015 -0.06146 -0.08134 -0.14278 0.10270 D20 -1.86427 -0.00011 -0.06652 -0.08062 -0.14680 -2.01107 D21 2.41491 -0.00019 -0.06583 -0.08232 -0.14831 2.26659 D22 2.39717 -0.00019 -0.05864 -0.08432 -0.14325 2.25392 D23 0.28742 -0.00015 -0.06371 -0.08360 -0.14727 0.14015 D24 -1.71659 -0.00023 -0.06302 -0.08530 -0.14878 -1.86537 D25 -1.88838 0.00001 -0.06289 -0.07909 -0.14178 -2.03017 D26 2.28505 0.00005 -0.06795 -0.07836 -0.14580 2.13925 D27 0.28104 -0.00003 -0.06727 -0.08006 -0.14731 0.13373 D28 -0.00422 0.00006 -0.00520 0.00665 0.00147 -0.00275 D29 -3.13152 0.00009 -0.01701 0.00961 -0.00724 -3.13876 D30 -3.11898 0.00005 0.00006 0.01496 0.01475 -3.10423 D31 0.03690 0.00008 -0.01174 0.01792 0.00605 0.04295 D32 2.63342 0.00002 0.06573 0.05074 0.11667 2.75009 D33 -1.52628 -0.00009 0.07430 0.04946 0.12344 -1.40284 D34 0.47282 0.00003 0.06865 0.04998 0.11898 0.59180 D35 -0.53329 0.00004 0.06075 0.04294 0.10412 -0.42917 D36 1.59020 -0.00008 0.06932 0.04166 0.11089 1.70109 D37 -2.69389 0.00004 0.06366 0.04218 0.10644 -2.58745 D38 0.69811 -0.00009 -0.03082 -0.03765 -0.06883 0.62928 D39 -1.41125 -0.00002 -0.03799 -0.04090 -0.07882 -1.49007 D40 2.83395 -0.00018 -0.03053 -0.04311 -0.07385 2.76010 D41 -2.43006 -0.00006 -0.04186 -0.03486 -0.07699 -2.50705 D42 1.74377 0.00001 -0.04903 -0.03810 -0.08698 1.65679 D43 -0.29421 -0.00016 -0.04157 -0.04032 -0.08202 -0.37623 Item Value Threshold Converged? Maximum Force 0.000557 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.266792 0.001800 NO RMS Displacement 0.068007 0.001200 NO Predicted change in Energy=-1.431066D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.678934 -1.252526 -0.188239 2 1 0 0.900953 -1.302386 -1.270745 3 1 0 1.106623 -2.172865 0.255255 4 6 0 -0.843115 -1.251362 0.021948 5 1 0 -1.083304 -1.784667 0.961543 6 1 0 -1.305942 -1.850411 -0.787210 7 6 0 -0.606882 1.292534 -0.246822 8 1 0 -1.104935 2.195357 -0.592042 9 6 0 0.716410 1.237448 -0.069147 10 1 0 1.366253 2.085088 -0.260561 11 6 0 1.378321 -0.021106 0.404324 12 1 0 1.343933 -0.056146 1.513505 13 6 0 -1.510247 0.137407 0.061739 14 1 0 -1.936410 0.308749 1.071350 15 1 0 -2.375925 0.144050 -0.631628 16 1 0 2.449075 -0.026827 0.129990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106163 0.000000 3 H 1.107533 1.768816 0.000000 4 C 1.536494 2.171504 2.169120 0.000000 5 H 2.170404 3.025389 2.333521 1.106772 0.000000 6 H 2.157768 2.324762 2.647863 1.108063 1.764093 7 C 2.852031 3.171055 3.898355 2.568939 3.340103 8 H 3.902965 4.088817 4.968930 3.510755 4.272550 9 C 2.493101 2.815785 3.447860 2.938467 3.665306 10 H 3.408416 3.565383 4.296934 4.011610 4.740134 11 C 1.535144 2.162271 2.173962 2.567980 3.078999 12 H 2.183913 3.082432 2.473865 2.904559 3.030499 13 C 2.605171 3.108440 3.496115 1.541210 2.164785 14 H 3.296084 4.016441 4.010546 2.174968 2.263237 15 H 3.388094 3.638485 4.275839 2.173440 2.815850 16 H 2.176466 2.446588 2.534433 3.514210 4.032267 6 7 8 9 10 6 H 0.000000 7 C 3.264783 0.000000 8 H 4.055457 1.087347 0.000000 9 C 3.760371 1.336303 2.123277 0.000000 10 H 4.786035 2.126403 2.495758 1.085094 0.000000 11 C 3.459967 2.467929 3.474480 1.498752 2.208681 12 H 3.941384 2.953535 3.936946 2.138213 2.780772 13 C 2.171146 1.498532 2.197013 2.487011 3.488781 14 H 2.917826 2.114960 2.649059 3.033261 3.979567 15 H 2.268687 2.143970 2.413472 3.327829 4.231928 16 H 4.273975 3.349861 4.253283 2.154106 2.405248 11 12 13 14 15 11 C 0.000000 12 H 1.110266 0.000000 13 C 2.913129 3.208026 0.000000 14 H 3.397230 3.330061 1.109183 0.000000 15 H 3.898056 4.298723 1.109144 1.766475 0.000000 16 H 1.105353 1.770963 3.963315 4.497916 4.887728 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.527387 -1.292848 -0.291910 2 1 0 0.671467 -1.319568 -1.388325 3 1 0 0.850287 -2.283305 0.084069 4 6 0 -0.963396 -1.095061 0.023145 5 1 0 -1.215452 -1.635955 0.955264 6 1 0 -1.555134 -1.585456 -0.775080 7 6 0 -0.393636 1.403167 -0.160374 8 1 0 -0.782298 2.381062 -0.434210 9 6 0 0.917741 1.160122 -0.077166 10 1 0 1.665592 1.919882 -0.279435 11 6 0 1.427046 -0.198303 0.299064 12 1 0 1.458294 -0.282399 1.405700 13 6 0 -1.427340 0.367890 0.164060 14 1 0 -1.760911 0.546122 1.206773 15 1 0 -2.325780 0.525949 -0.466831 16 1 0 2.467130 -0.336128 -0.048836 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6431481 4.5519616 2.5343532 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2543692222 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999786 0.001609 -0.001403 -0.020560 Ang= 2.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.235571201929E-02 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 0.9999 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 0.000095768 -0.001078662 0.000848041 2 1 -0.000180491 0.000382376 -0.000909112 3 1 0.000107001 0.000427717 -0.000546125 4 6 -0.000207775 -0.000628401 0.000480619 5 1 0.000439590 0.000121214 0.000350592 6 1 -0.000183012 0.000093052 0.000321462 7 6 0.000086872 0.000497659 0.000856634 8 1 -0.000322552 -0.000087707 -0.000459646 9 6 -0.000160087 0.000208767 -0.000156689 10 1 0.000488152 0.000107122 -0.000113689 11 6 -0.000113038 0.000513796 0.000582575 12 1 -0.000218491 -0.000231905 -0.000176841 13 6 -0.000162937 0.000232076 -0.002404141 14 1 -0.000697253 -0.000260599 0.001266836 15 1 0.000324022 0.000114473 -0.000010566 16 1 0.000704231 -0.000410979 0.000070053 ------------------------------------------------------------------- Cartesian Forces: Max 0.002404141 RMS 0.000573000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001380748 RMS 0.000285058 Search for a local minimum. Step number 7 out of a maximum of 99 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 6 7 DE= -2.47D-04 DEPred=-1.43D-04 R= 1.72D+00 TightC=F SS= 1.41D+00 RLast= 6.13D-01 DXNew= 2.1046D+00 1.8403D+00 Trust test= 1.72D+00 RLast= 6.13D-01 DXMaxT set to 1.84D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- -0.03538 0.00005 0.00919 0.01390 0.01513 Eigenvalues --- 0.02542 0.02940 0.03513 0.03650 0.04746 Eigenvalues --- 0.04768 0.05161 0.05707 0.06949 0.08426 Eigenvalues --- 0.08717 0.09270 0.09586 0.10001 0.11855 Eigenvalues --- 0.12598 0.14720 0.15997 0.19506 0.20300 Eigenvalues --- 0.21534 0.25983 0.26716 0.27685 0.28619 Eigenvalues --- 0.31279 0.32793 0.35160 0.37222 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37244 0.37798 Eigenvalues --- 0.38267 0.50855 Eigenvalue 2 is 5.23D-05 Eigenvector: D24 D21 D27 D23 D20 1 0.24044 0.23812 0.23392 0.23287 0.23054 D22 D26 D19 D25 D33 1 0.22838 0.22634 0.22606 0.22186 -0.20704 Use linear search instead of GDIIS. RFO step: Lambda=-3.54501833D-02 EMin=-3.53752215D-02 I= 1 Eig= -3.54D-02 Dot1= -9.78D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 9.78D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.44D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.06004894 RMS(Int)= 0.00257365 Iteration 2 RMS(Cart)= 0.00264360 RMS(Int)= 0.00090198 Iteration 3 RMS(Cart)= 0.00000353 RMS(Int)= 0.00090198 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09035 0.00084 0.00000 0.04960 0.04960 2.13994 R2 2.09293 -0.00053 0.00000 -0.04734 -0.04734 2.04560 R3 2.90355 0.00019 0.00000 0.01255 0.01207 2.91563 R4 2.90100 0.00034 0.00000 0.02491 0.02500 2.92600 R5 2.09150 0.00014 0.00000 0.01582 0.01582 2.10731 R6 2.09394 -0.00021 0.00000 -0.00934 -0.00934 2.08460 R7 2.91246 0.00044 0.00000 0.01642 0.01630 2.92876 R8 2.05479 0.00022 0.00000 0.01290 0.01290 2.06769 R9 2.52525 0.00059 0.00000 0.05017 0.05045 2.57570 R10 2.83182 0.00038 0.00000 0.04603 0.04641 2.87822 R11 2.05053 0.00040 0.00000 0.00428 0.00428 2.05481 R12 2.83223 0.00054 0.00000 0.00745 0.00734 2.83957 R13 2.09810 -0.00016 0.00000 0.01918 0.01918 2.11728 R14 2.08881 0.00067 0.00000 0.00373 0.00373 2.09254 R15 2.09605 0.00138 0.00000 0.09576 0.09576 2.19182 R16 2.09598 -0.00025 0.00000 -0.03120 -0.03120 2.06478 A1 1.85137 0.00004 0.00000 -0.03203 -0.03308 1.81829 A2 1.90999 -0.00013 0.00000 0.00386 0.00419 1.91418 A3 1.89912 0.00005 0.00000 0.00564 0.00593 1.90505 A4 1.90539 0.00016 0.00000 0.07798 0.07838 1.98377 A5 1.91355 -0.00014 0.00000 -0.03682 -0.03600 1.87755 A6 1.98001 0.00001 0.00000 -0.01997 -0.02134 1.95867 A7 1.90789 -0.00014 0.00000 -0.01215 -0.01271 1.89518 A8 1.88963 0.00008 0.00000 0.05738 0.05788 1.94750 A9 2.01862 0.00000 0.00000 0.00131 -0.00008 2.01854 A10 1.84293 0.00007 0.00000 -0.02660 -0.02590 1.81703 A11 1.89477 0.00023 0.00000 0.05236 0.05281 1.94758 A12 1.90203 -0.00023 0.00000 -0.07583 -0.07476 1.82727 A13 2.12943 0.00035 0.00000 0.05053 0.04812 2.17755 A14 2.01449 -0.00026 0.00000 -0.05374 -0.05560 1.95889 A15 2.13863 -0.00009 0.00000 0.00714 0.00533 2.14397 A16 2.13814 0.00033 0.00000 0.06143 0.06151 2.19965 A17 2.11059 -0.00004 0.00000 -0.02041 -0.02075 2.08984 A18 2.03444 -0.00028 0.00000 -0.04112 -0.04106 1.99338 A19 1.92885 0.00001 0.00000 -0.00971 -0.01106 1.91779 A20 1.92431 -0.00026 0.00000 -0.04207 -0.04157 1.88274 A21 1.91917 -0.00017 0.00000 -0.00309 -0.00296 1.91621 A22 1.90543 0.00024 0.00000 0.05896 0.05930 1.96473 A23 1.93238 0.00015 0.00000 0.03654 0.03676 1.96914 A24 1.85228 0.00002 0.00000 -0.04150 -0.04337 1.80892 A25 2.01345 0.00009 0.00000 -0.00432 -0.00481 2.00863 A26 1.90605 -0.00035 0.00000 -0.05549 -0.05593 1.85012 A27 1.90403 0.00005 0.00000 0.02930 0.02960 1.93363 A28 1.87545 0.00016 0.00000 0.04223 0.04242 1.91787 A29 1.91470 0.00000 0.00000 0.02894 0.02801 1.94271 A30 1.84234 0.00005 0.00000 -0.04573 -0.04595 1.79639 D1 2.55786 0.00012 0.00000 0.03185 0.03237 2.59023 D2 0.55843 0.00006 0.00000 0.03888 0.03900 0.59743 D3 -1.58102 0.00031 0.00000 0.09257 0.09255 -1.48847 D4 0.53864 0.00005 0.00000 0.02448 0.02440 0.56304 D5 -1.46078 -0.00001 0.00000 0.03150 0.03103 -1.42975 D6 2.68295 0.00024 0.00000 0.08520 0.08458 2.76753 D7 -1.60094 0.00010 0.00000 0.02828 0.02850 -1.57244 D8 2.68281 0.00005 0.00000 0.03530 0.03513 2.71794 D9 0.54336 0.00029 0.00000 0.08900 0.08868 0.63205 D10 1.23078 -0.00023 0.00000 -0.08954 -0.08991 1.14087 D11 -2.94427 -0.00009 0.00000 -0.04967 -0.05031 -2.99458 D12 -0.90778 -0.00032 0.00000 -0.12700 -0.12682 -1.03460 D13 -3.03473 -0.00023 0.00000 -0.14488 -0.14480 3.10366 D14 -0.92659 -0.00009 0.00000 -0.10500 -0.10520 -1.03179 D15 1.10990 -0.00032 0.00000 -0.18234 -0.18171 0.92819 D16 -0.89966 -0.00012 0.00000 -0.08512 -0.08521 -0.98486 D17 1.20848 0.00002 0.00000 -0.04525 -0.04561 1.16287 D18 -3.03822 -0.00020 0.00000 -0.12258 -0.12211 3.12285 D19 0.10270 -0.00029 0.00000 -0.08443 -0.08398 0.01873 D20 -2.01107 -0.00029 0.00000 -0.09418 -0.09371 -2.10478 D21 2.26659 -0.00018 0.00000 -0.02556 -0.02489 2.24170 D22 2.25392 -0.00029 0.00000 -0.05793 -0.05754 2.19638 D23 0.14015 -0.00030 0.00000 -0.06768 -0.06727 0.07288 D24 -1.86537 -0.00019 0.00000 0.00094 0.00155 -1.86382 D25 -2.03017 -0.00021 0.00000 -0.10143 -0.10168 -2.13185 D26 2.13925 -0.00021 0.00000 -0.11118 -0.11141 2.02784 D27 0.13373 -0.00011 0.00000 -0.04256 -0.04260 0.09113 D28 -0.00275 0.00009 0.00000 0.03364 0.03579 0.03304 D29 -3.13876 0.00021 0.00000 0.05484 0.05843 -3.08033 D30 -3.10423 -0.00013 0.00000 -0.08884 -0.09065 3.08831 D31 0.04295 -0.00001 0.00000 -0.06764 -0.06801 -0.02506 D32 2.75009 -0.00002 0.00000 -0.04285 -0.03997 2.71012 D33 -1.40284 -0.00030 0.00000 -0.08553 -0.08383 -1.48667 D34 0.59180 -0.00015 0.00000 -0.10210 -0.10006 0.49174 D35 -0.42917 0.00020 0.00000 0.07430 0.07429 -0.35488 D36 1.70109 -0.00008 0.00000 0.03161 0.03042 1.73152 D37 -2.58745 0.00007 0.00000 0.01504 0.01419 -2.57326 D38 0.62928 -0.00006 0.00000 0.06947 0.06950 0.69878 D39 -1.49007 0.00009 0.00000 0.08954 0.09013 -1.39994 D40 2.76010 -0.00017 0.00000 0.08375 0.08326 2.84336 D41 -2.50705 0.00005 0.00000 0.08914 0.08926 -2.41779 D42 1.65679 0.00020 0.00000 0.10922 0.10988 1.76667 D43 -0.37623 -0.00006 0.00000 0.10342 0.10302 -0.27321 Item Value Threshold Converged? Maximum Force 0.001381 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.205943 0.001800 NO RMS Displacement 0.060192 0.001200 NO Predicted change in Energy=-7.295791D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.682440 -1.239527 -0.206212 2 1 0 0.881684 -1.243264 -1.320949 3 1 0 1.188210 -2.125177 0.156545 4 6 0 -0.839079 -1.246843 0.049548 5 1 0 -1.037288 -1.797534 0.998755 6 1 0 -1.376626 -1.830181 -0.717029 7 6 0 -0.604038 1.318652 -0.244423 8 1 0 -1.142074 2.175404 -0.661207 9 6 0 0.747685 1.254079 -0.081795 10 1 0 1.458241 2.043850 -0.313567 11 6 0 1.377306 -0.010706 0.429882 12 1 0 1.299715 -0.109847 1.543203 13 6 0 -1.527515 0.141671 0.041428 14 1 0 -2.011196 0.264909 1.088394 15 1 0 -2.390843 0.142574 -0.628281 16 1 0 2.467121 -0.055723 0.238970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.132409 0.000000 3 H 1.082485 1.747775 0.000000 4 C 1.542883 2.199841 2.211972 0.000000 5 H 2.172736 3.061159 2.401981 1.115142 0.000000 6 H 2.202171 2.410218 2.725534 1.103122 1.749323 7 C 2.863698 3.151141 3.902933 2.592958 3.382871 8 H 3.898413 4.027176 4.959227 3.508383 4.307051 9 C 2.497560 2.791090 3.416174 2.964740 3.696764 10 H 3.375493 3.486023 4.204130 4.029664 4.765090 11 C 1.548372 2.197783 2.140434 2.566136 3.057227 12 H 2.172017 3.108497 2.448839 2.845735 2.933649 13 C 2.617811 3.094892 3.539352 1.549833 2.217502 14 H 3.345894 4.055647 4.100860 2.176799 2.282586 15 H 3.396088 3.620742 4.309092 2.190412 2.871128 16 H 2.187388 2.521352 2.434142 3.519319 3.986485 6 7 8 9 10 6 H 0.000000 7 C 3.276492 0.000000 8 H 4.012834 1.094173 0.000000 9 C 3.798536 1.363001 2.180767 0.000000 10 H 4.817403 2.187164 2.626747 1.087357 0.000000 11 C 3.494286 2.479436 3.509534 1.502637 2.186428 12 H 3.902691 2.976658 4.005512 2.192180 2.848005 13 C 2.118071 1.523090 2.185939 2.535580 3.557955 14 H 2.837540 2.206098 2.732484 3.155824 4.143322 15 H 2.219972 2.173288 2.385981 3.374085 4.304573 16 H 4.340164 3.399205 4.337572 2.185162 2.394022 11 12 13 14 15 11 C 0.000000 12 H 1.120417 0.000000 13 C 2.934638 3.211201 0.000000 14 H 3.462881 3.362948 1.159859 0.000000 15 H 3.916906 4.289438 1.092634 1.762405 0.000000 16 H 1.107326 1.751225 4.004385 4.569425 4.938751 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.537066 -1.279728 -0.325241 2 1 0 0.664366 -1.241442 -1.449821 3 1 0 0.943034 -2.243295 -0.045060 4 6 0 -0.953223 -1.107239 0.035001 5 1 0 -1.163000 -1.684445 0.965790 6 1 0 -1.609706 -1.569248 -0.721608 7 6 0 -0.400224 1.419951 -0.140879 8 1 0 -0.845288 2.362325 -0.474141 9 6 0 0.938610 1.172734 -0.076240 10 1 0 1.731429 1.877384 -0.315514 11 6 0 1.426301 -0.191047 0.323981 12 1 0 1.405679 -0.346693 1.433343 13 6 0 -1.451449 0.356051 0.146957 14 1 0 -1.848575 0.476660 1.230016 15 1 0 -2.347057 0.508303 -0.460129 16 1 0 2.486631 -0.363876 0.055650 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6119431 4.4425831 2.5059004 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.5565772315 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.005201 0.001422 -0.003031 Ang= -0.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.407826762668E-02 A.U. after 12 cycles NFock= 11 Conv=0.89D-08 -V/T= 1.0002 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 -0.002983347 0.014101422 -0.014239298 2 1 -0.003730965 0.002353097 0.010939359 3 1 -0.001473396 -0.011391959 0.004589564 4 6 0.001665750 0.000252379 -0.001024366 5 1 0.000534406 0.006620701 -0.002166212 6 1 0.004919140 -0.005579974 -0.003166855 7 6 0.017496161 -0.013394690 -0.000012823 8 1 0.007194859 -0.000887618 0.004081029 9 6 -0.029472599 -0.005093312 0.001644017 10 1 -0.007096051 0.001670424 0.000111896 11 6 -0.004413637 -0.006953097 0.001705887 12 1 -0.002350640 0.005347261 -0.005213813 13 6 0.010874443 0.007013944 0.030312348 14 1 0.011388379 0.002941351 -0.019054796 15 1 -0.000761183 0.000638446 -0.006006720 16 1 -0.001791319 0.002361625 -0.002499216 ------------------------------------------------------------------- Cartesian Forces: Max 0.030312348 RMS 0.009239571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039479672 RMS 0.006386854 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 ITU= 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.93576. Iteration 1 RMS(Cart)= 0.05625324 RMS(Int)= 0.00209135 Iteration 2 RMS(Cart)= 0.00231523 RMS(Int)= 0.00005415 Iteration 3 RMS(Cart)= 0.00000307 RMS(Int)= 0.00005405 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.13994 -0.01143 -0.04641 0.00000 -0.04641 2.09353 R2 2.04560 0.01017 0.04429 0.00000 0.04429 2.08989 R3 2.91563 -0.01389 -0.01130 0.00000 -0.01127 2.90436 R4 2.92600 -0.00617 -0.02339 0.00000 -0.02339 2.90260 R5 2.10731 -0.00521 -0.01480 0.00000 -0.01480 2.09251 R6 2.08460 0.00275 0.00874 0.00000 0.00874 2.09334 R7 2.92876 -0.00510 -0.01525 0.00000 -0.01524 2.91352 R8 2.06769 -0.00579 -0.01207 0.00000 -0.01207 2.05562 R9 2.57570 -0.03948 -0.04721 0.00000 -0.04723 2.52847 R10 2.87822 -0.01889 -0.04343 0.00000 -0.04345 2.83477 R11 2.05481 -0.00345 -0.00400 0.00000 -0.00400 2.05081 R12 2.83957 -0.00704 -0.00687 0.00000 -0.00687 2.83271 R13 2.11728 -0.00549 -0.01795 0.00000 -0.01795 2.09933 R14 2.09254 -0.00143 -0.00349 0.00000 -0.00349 2.08905 R15 2.19182 -0.02164 -0.08961 0.00000 -0.08961 2.10220 R16 2.06478 0.00428 0.02920 0.00000 0.02920 2.09397 A1 1.81829 0.00087 0.03095 0.00000 0.03101 1.84931 A2 1.91418 0.00049 -0.00392 0.00000 -0.00394 1.91024 A3 1.90505 0.00118 -0.00554 0.00000 -0.00556 1.89949 A4 1.98377 -0.00292 -0.07334 0.00000 -0.07336 1.91040 A5 1.87755 0.00519 0.03369 0.00000 0.03364 1.91118 A6 1.95867 -0.00425 0.01997 0.00000 0.02005 1.97872 A7 1.89518 0.00340 0.01189 0.00000 0.01192 1.90711 A8 1.94750 -0.00386 -0.05416 0.00000 -0.05419 1.89332 A9 2.01854 -0.00501 0.00008 0.00000 0.00017 2.01871 A10 1.81703 0.00025 0.02424 0.00000 0.02420 1.84123 A11 1.94758 -0.00163 -0.04942 0.00000 -0.04945 1.89814 A12 1.82727 0.00727 0.06996 0.00000 0.06989 1.89716 A13 2.17755 -0.00645 -0.04503 0.00000 -0.04491 2.13264 A14 1.95889 0.00482 0.05203 0.00000 0.05216 2.01105 A15 2.14397 0.00178 -0.00499 0.00000 -0.00488 2.13909 A16 2.19965 -0.00770 -0.05756 0.00000 -0.05757 2.14209 A17 2.08984 0.00250 0.01942 0.00000 0.01944 2.10928 A18 1.99338 0.00521 0.03842 0.00000 0.03841 2.03180 A19 1.91779 0.00071 0.01035 0.00000 0.01043 1.92822 A20 1.88274 0.00302 0.03890 0.00000 0.03887 1.92161 A21 1.91621 0.00017 0.00277 0.00000 0.00277 1.91898 A22 1.96473 -0.00478 -0.05549 0.00000 -0.05551 1.90922 A23 1.96914 -0.00061 -0.03440 0.00000 -0.03441 1.93473 A24 1.80892 0.00171 0.04058 0.00000 0.04069 1.84961 A25 2.00863 0.00408 0.00450 0.00000 0.00453 2.01316 A26 1.85012 0.00321 0.05234 0.00000 0.05237 1.90248 A27 1.93363 -0.00191 -0.02770 0.00000 -0.02772 1.90592 A28 1.91787 -0.00485 -0.03969 0.00000 -0.03970 1.87817 A29 1.94271 -0.00272 -0.02621 0.00000 -0.02615 1.91656 A30 1.79639 0.00216 0.04300 0.00000 0.04301 1.83940 D1 2.59023 0.00213 -0.03029 0.00000 -0.03032 2.55991 D2 0.59743 0.00194 -0.03649 0.00000 -0.03650 0.56093 D3 -1.48847 -0.00106 -0.08661 0.00000 -0.08661 -1.57507 D4 0.56304 0.00250 -0.02283 0.00000 -0.02283 0.54022 D5 -1.42975 0.00232 -0.02904 0.00000 -0.02901 -1.45876 D6 2.76753 -0.00069 -0.07915 0.00000 -0.07911 2.68842 D7 -1.57244 0.00112 -0.02667 0.00000 -0.02668 -1.59913 D8 2.71794 0.00093 -0.03287 0.00000 -0.03286 2.68508 D9 0.63205 -0.00207 -0.08299 0.00000 -0.08297 0.54908 D10 1.14087 -0.00005 0.08413 0.00000 0.08416 1.22503 D11 -2.99458 -0.00355 0.04708 0.00000 0.04712 -2.94746 D12 -1.03460 0.00011 0.11867 0.00000 0.11866 -0.91594 D13 3.10366 0.00416 0.13550 0.00000 0.13549 -3.04403 D14 -1.03179 0.00066 0.09844 0.00000 0.09845 -0.93334 D15 0.92819 0.00433 0.17004 0.00000 0.17000 1.09819 D16 -0.98486 0.00132 0.07973 0.00000 0.07974 -0.90512 D17 1.16287 -0.00218 0.04268 0.00000 0.04270 1.20557 D18 3.12285 0.00148 0.11427 0.00000 0.11424 -3.04609 D19 0.01873 0.00000 0.07858 0.00000 0.07856 0.09728 D20 -2.10478 0.00128 0.08769 0.00000 0.08766 -2.01711 D21 2.24170 -0.00203 0.02329 0.00000 0.02325 2.26496 D22 2.19638 -0.00080 0.05384 0.00000 0.05382 2.25020 D23 0.07288 0.00048 0.06295 0.00000 0.06293 0.13581 D24 -1.86382 -0.00283 -0.00145 0.00000 -0.00148 -1.86531 D25 -2.13185 0.00265 0.09515 0.00000 0.09516 -2.03668 D26 2.02784 0.00393 0.10426 0.00000 0.10427 2.13211 D27 0.09113 0.00062 0.03986 0.00000 0.03986 0.13099 D28 0.03304 -0.00034 -0.03349 0.00000 -0.03363 -0.00058 D29 -3.08033 -0.00124 -0.05468 0.00000 -0.05490 -3.13522 D30 3.08831 0.00214 0.08482 0.00000 0.08494 -3.10994 D31 -0.02506 0.00123 0.06364 0.00000 0.06367 0.03861 D32 2.71012 -0.00061 0.03740 0.00000 0.03723 2.74735 D33 -1.48667 0.00273 0.07845 0.00000 0.07835 -1.40832 D34 0.49174 0.00100 0.09364 0.00000 0.09352 0.58526 D35 -0.35488 -0.00231 -0.06952 0.00000 -0.06952 -0.42440 D36 1.73152 0.00103 -0.02847 0.00000 -0.02840 1.70311 D37 -2.57326 -0.00070 -0.01328 0.00000 -0.01323 -2.58649 D38 0.69878 0.00076 -0.06504 0.00000 -0.06505 0.63374 D39 -1.39994 -0.00041 -0.08434 0.00000 -0.08437 -1.48432 D40 2.84336 0.00107 -0.07792 0.00000 -0.07789 2.76547 D41 -2.41779 0.00015 -0.08353 0.00000 -0.08354 -2.50133 D42 1.76667 -0.00102 -0.10282 0.00000 -0.10287 1.66381 D43 -0.27321 0.00046 -0.09640 0.00000 -0.09638 -0.36959 Item Value Threshold Converged? Maximum Force 0.039480 0.000450 NO RMS Force 0.006387 0.000300 NO Maximum Displacement 0.192846 0.001800 NO RMS Displacement 0.056339 0.001200 NO Predicted change in Energy=-7.451533D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.679157 -1.251738 -0.189368 2 1 0 0.899755 -1.298688 -1.274016 3 1 0 1.112147 -2.170119 0.248996 4 6 0 -0.842918 -1.251119 0.023724 5 1 0 -1.080482 -1.785575 0.963965 6 1 0 -1.310624 -1.849183 -0.782918 7 6 0 -0.606731 1.294183 -0.246667 8 1 0 -1.107431 2.194270 -0.596551 9 6 0 0.718386 1.238554 -0.069930 10 1 0 1.372222 2.082701 -0.263987 11 6 0 1.378285 -0.020446 0.405956 12 1 0 1.341177 -0.059611 1.515563 13 6 0 -1.511437 0.137687 0.060445 14 1 0 -1.941301 0.306158 1.072549 15 1 0 -2.376960 0.143918 -0.631421 16 1 0 2.450497 -0.028654 0.136920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107849 0.000000 3 H 1.105924 1.767504 0.000000 4 C 1.536919 2.173315 2.172001 0.000000 5 H 2.170597 3.027699 2.338093 1.107309 0.000000 6 H 2.160665 2.330236 2.652860 1.107746 1.763126 7 C 2.852806 3.169846 3.898925 2.570497 3.342899 8 H 3.902905 4.085157 4.968840 3.510757 4.274939 9 C 2.493463 2.814305 3.446130 2.940223 3.667454 10 H 3.406522 3.560503 4.291535 4.012977 4.742066 11 C 1.535992 2.164532 2.171765 2.567957 3.077758 12 H 2.183169 3.084140 2.472022 2.900957 3.024508 13 C 2.606072 3.107701 3.499245 1.541768 2.168180 14 H 3.299435 4.019141 4.016682 2.175222 2.264540 15 H 3.388675 3.637431 4.278291 2.174541 2.819407 16 H 2.177164 2.451230 2.527769 3.514799 4.029713 6 7 8 9 10 6 H 0.000000 7 C 3.265544 0.000000 8 H 4.052843 1.087785 0.000000 9 C 3.762892 1.338009 2.127048 0.000000 10 H 4.788181 2.130333 2.504342 1.085240 0.000000 11 C 3.462360 2.468695 3.476891 1.499004 2.207281 12 H 3.939243 2.955090 3.941661 2.141702 2.785187 13 C 2.167773 1.500097 2.196451 2.490184 3.493398 14 H 2.913075 2.120754 2.654468 3.041144 3.990222 15 H 2.265497 2.145893 2.411817 3.330866 4.236775 16 H 4.278605 3.353160 4.258900 2.156110 2.404418 11 12 13 14 15 11 C 0.000000 12 H 1.110918 0.000000 13 C 2.914597 3.208380 0.000000 14 H 3.401569 3.332373 1.112438 0.000000 15 H 3.899364 4.298315 1.108084 1.766249 0.000000 16 H 1.105480 1.769803 3.966162 4.502820 4.891265 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.528860 -1.291732 -0.294012 2 1 0 0.671913 -1.314283 -1.392355 3 1 0 0.857997 -2.280645 0.075836 4 6 0 -0.962078 -1.096490 0.023957 5 1 0 -1.211137 -1.639890 0.956061 6 1 0 -1.557750 -1.585414 -0.771800 7 6 0 -0.394984 1.403975 -0.159175 8 1 0 -0.787979 2.379534 -0.436873 9 6 0 0.918322 1.161560 -0.077137 10 1 0 1.668659 1.918424 -0.281823 11 6 0 1.427182 -0.196884 0.300627 12 1 0 1.455210 -0.285524 1.407648 13 6 0 -1.429187 0.366223 0.162986 14 1 0 -1.766926 0.540832 1.208435 15 1 0 -2.327561 0.523280 -0.466383 16 1 0 2.468875 -0.336230 -0.042219 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6409387 4.5446877 2.5323573 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2068745156 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000319 0.000084 -0.000521 Ang= -0.07 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.004883 -0.001335 0.002510 Ang= 0.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.238709287103E-02 A.U. after 8 cycles NFock= 7 Conv=0.74D-08 -V/T= 0.9999 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 -0.000034281 -0.000137988 -0.000176598 2 1 -0.000431241 0.000545852 -0.000130982 3 1 -0.000075042 -0.000288371 -0.000197379 4 6 -0.000098761 -0.000556343 0.000399978 5 1 0.000460312 0.000547880 0.000180318 6 1 0.000178095 -0.000252938 0.000120676 7 6 0.001300018 -0.000409502 0.000894634 8 1 0.000181471 -0.000187821 -0.000164702 9 6 -0.002184625 -0.000125676 -0.000087741 10 1 -0.000027874 0.000172242 -0.000098703 11 6 -0.000387238 0.000026422 0.000658841 12 1 -0.000373538 0.000119227 -0.000525198 13 6 0.000592845 0.000743712 -0.000234481 14 1 0.000105639 -0.000109734 -0.000162645 15 1 0.000272153 0.000152580 -0.000392502 16 1 0.000522067 -0.000239543 -0.000083515 ------------------------------------------------------------------- Cartesian Forces: Max 0.002184625 RMS 0.000500330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002173974 RMS 0.000316305 Search for a local minimum. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 7 9 ITU= 0 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00005 0.00889 0.01264 0.01420 0.01601 Eigenvalues --- 0.02781 0.03071 0.03562 0.04183 0.04748 Eigenvalues --- 0.05157 0.05327 0.05820 0.07597 0.08566 Eigenvalues --- 0.08831 0.09336 0.09875 0.10015 0.11913 Eigenvalues --- 0.12603 0.15521 0.16044 0.19603 0.20334 Eigenvalues --- 0.21554 0.26704 0.27040 0.28450 0.30518 Eigenvalues --- 0.32717 0.34708 0.36497 0.37225 0.37230 Eigenvalues --- 0.37230 0.37231 0.37242 0.37417 0.38004 Eigenvalues --- 0.38414 0.65170 RFO step: Lambda=-5.09191483D-04 EMin= 5.38854733D-05 Quartic linear search produced a step of 0.00066. Iteration 1 RMS(Cart)= 0.09566261 RMS(Int)= 0.00672032 Iteration 2 RMS(Cart)= 0.00742200 RMS(Int)= 0.00130823 Iteration 3 RMS(Cart)= 0.00004079 RMS(Int)= 0.00130765 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00130765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09353 0.00002 0.00000 0.00243 0.00243 2.09596 R2 2.08989 0.00013 0.00000 -0.00069 -0.00069 2.08921 R3 2.90436 -0.00077 0.00000 -0.00259 -0.00312 2.90124 R4 2.90260 -0.00013 0.00000 -0.00031 0.00032 2.90293 R5 2.09251 -0.00021 0.00000 0.00103 0.00103 2.09354 R6 2.09334 -0.00003 0.00000 -0.00041 -0.00041 2.09293 R7 2.91352 0.00004 0.00000 -0.00089 -0.00190 2.91162 R8 2.05562 -0.00019 0.00000 0.00334 0.00334 2.05896 R9 2.52847 -0.00217 0.00000 0.00000 0.00045 2.52892 R10 2.83477 -0.00095 0.00000 -0.00086 -0.00124 2.83354 R11 2.05081 0.00013 0.00000 0.00330 0.00330 2.05411 R12 2.83271 0.00003 0.00000 0.00030 0.00121 2.83391 R13 2.09933 -0.00052 0.00000 -0.00079 -0.00079 2.09854 R14 2.08905 0.00053 0.00000 0.00407 0.00407 2.09312 R15 2.10220 -0.00021 0.00000 0.00499 0.00499 2.10720 R16 2.09397 0.00003 0.00000 0.00063 0.00063 2.09461 A1 1.84931 0.00008 0.00000 0.00273 0.00221 1.85152 A2 1.91024 -0.00008 0.00000 0.00055 0.00121 1.91145 A3 1.89949 0.00014 0.00000 0.00347 0.00444 1.90393 A4 1.91040 -0.00003 0.00000 -0.00495 -0.00357 1.90684 A5 1.91118 0.00020 0.00000 -0.00336 -0.00226 1.90892 A6 1.97872 -0.00028 0.00000 0.00170 -0.00174 1.97698 A7 1.90711 0.00008 0.00000 -0.00350 -0.00194 1.90516 A8 1.89332 -0.00016 0.00000 -0.00213 -0.00022 1.89309 A9 2.01871 -0.00034 0.00000 0.00010 -0.00562 2.01309 A10 1.84123 0.00009 0.00000 0.00313 0.00228 1.84351 A11 1.89814 0.00012 0.00000 0.00511 0.00680 1.90494 A12 1.89716 0.00025 0.00000 -0.00241 -0.00065 1.89651 A13 2.13264 -0.00010 0.00000 -0.00660 -0.00476 2.12788 A14 2.01105 0.00006 0.00000 -0.01308 -0.01127 1.99978 A15 2.13909 0.00004 0.00000 0.01943 0.01575 2.15484 A16 2.14209 -0.00022 0.00000 -0.00684 -0.00562 2.13646 A17 2.10928 0.00014 0.00000 0.01814 0.01571 2.12499 A18 2.03180 0.00008 0.00000 -0.01128 -0.01007 2.02173 A19 1.92822 0.00005 0.00000 0.01303 0.01132 1.93954 A20 1.92161 -0.00004 0.00000 0.00182 0.00215 1.92376 A21 1.91898 -0.00015 0.00000 -0.00899 -0.00841 1.91057 A22 1.90922 -0.00009 0.00000 0.00213 0.00223 1.91145 A23 1.93473 0.00011 0.00000 -0.00910 -0.00818 1.92655 A24 1.84961 0.00012 0.00000 0.00058 0.00036 1.84997 A25 2.01316 0.00036 0.00000 0.01146 0.00577 2.01893 A26 1.90248 -0.00011 0.00000 -0.00489 -0.00365 1.89884 A27 1.90592 -0.00008 0.00000 0.00140 0.00340 1.90932 A28 1.87817 -0.00018 0.00000 -0.00190 0.00006 1.87823 A29 1.91656 -0.00019 0.00000 -0.00849 -0.00688 1.90968 A30 1.83940 0.00019 0.00000 0.00157 0.00085 1.84025 D1 2.55991 0.00025 0.00000 0.12495 0.12578 2.68569 D2 0.56093 0.00019 0.00000 0.12424 0.12422 0.68515 D3 -1.57507 0.00022 0.00000 0.12900 0.12915 -1.44592 D4 0.54022 0.00022 0.00000 0.12415 0.12445 0.66467 D5 -1.45876 0.00015 0.00000 0.12344 0.12289 -1.33587 D6 2.68842 0.00019 0.00000 0.12820 0.12782 2.81624 D7 -1.59913 0.00018 0.00000 0.13097 0.13118 -1.46795 D8 2.68508 0.00011 0.00000 0.13026 0.12962 2.81470 D9 0.54908 0.00015 0.00000 0.13502 0.13455 0.68363 D10 1.22503 -0.00022 0.00000 0.02991 0.03009 1.25511 D11 -2.94746 -0.00032 0.00000 0.04224 0.04180 -2.90566 D12 -0.91594 -0.00029 -0.00001 0.03872 0.03855 -0.87739 D13 -3.04403 0.00007 -0.00001 0.03325 0.03395 -3.01008 D14 -0.93334 -0.00004 0.00000 0.04558 0.04566 -0.88767 D15 1.09819 -0.00001 -0.00001 0.04206 0.04241 1.14060 D16 -0.90512 -0.00002 0.00000 0.02555 0.02649 -0.87864 D17 1.20557 -0.00013 0.00000 0.03788 0.03820 1.24378 D18 -3.04609 -0.00009 -0.00001 0.03437 0.03495 -3.01113 D19 0.09728 -0.00027 0.00000 -0.21625 -0.21587 -0.11858 D20 -2.01711 -0.00019 0.00000 -0.21794 -0.21713 -2.23424 D21 2.26496 -0.00031 0.00000 -0.21792 -0.21799 2.04697 D22 2.25020 -0.00031 0.00000 -0.21673 -0.21709 2.03311 D23 0.13581 -0.00024 0.00000 -0.21842 -0.21835 -0.08254 D24 -1.86531 -0.00036 0.00000 -0.21840 -0.21921 -2.08452 D25 -2.03668 -0.00001 0.00000 -0.21163 -0.21114 -2.24783 D26 2.13211 0.00006 0.00000 -0.21332 -0.21240 1.91971 D27 0.13099 -0.00006 0.00000 -0.21330 -0.21326 -0.08227 D28 -0.00058 0.00008 0.00000 0.01013 0.01029 0.00971 D29 -3.13522 0.00014 0.00000 0.00666 0.00693 -3.12829 D30 -3.10994 0.00000 0.00000 0.02013 0.01997 -3.08996 D31 0.03861 0.00006 0.00000 0.01667 0.01661 0.05523 D32 2.74735 -0.00005 0.00000 0.15983 0.16013 2.90749 D33 -1.40832 -0.00009 0.00000 0.15973 0.15932 -1.24900 D34 0.58526 -0.00006 0.00000 0.15623 0.15686 0.74212 D35 -0.42440 0.00002 0.00000 0.15053 0.15117 -0.27323 D36 1.70311 -0.00002 0.00000 0.15044 0.15035 1.85346 D37 -2.58649 0.00001 0.00000 0.14694 0.14790 -2.43860 D38 0.63374 0.00000 0.00000 -0.10499 -0.10528 0.52845 D39 -1.48432 0.00007 0.00000 -0.11698 -0.11681 -1.60113 D40 2.76547 -0.00008 0.00000 -0.11366 -0.11382 2.65166 D41 -2.50133 0.00005 0.00000 -0.10826 -0.10844 -2.60977 D42 1.66381 0.00013 0.00000 -0.12024 -0.11997 1.54384 D43 -0.36959 -0.00003 0.00000 -0.11693 -0.11698 -0.48657 Item Value Threshold Converged? Maximum Force 0.002174 0.000450 NO RMS Force 0.000316 0.000300 NO Maximum Displacement 0.358448 0.001800 NO RMS Displacement 0.098490 0.001200 NO Predicted change in Energy=-4.455361D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666483 -1.253265 -0.203956 2 1 0 0.834300 -1.291377 -1.299659 3 1 0 1.111693 -2.178260 0.206453 4 6 0 -0.841510 -1.246207 0.084066 5 1 0 -1.021369 -1.672277 1.090772 6 1 0 -1.337378 -1.937260 -0.625286 7 6 0 -0.606255 1.299434 -0.213679 8 1 0 -1.105170 2.222894 -0.505967 9 6 0 0.715389 1.242716 -0.011316 10 1 0 1.358990 2.112137 -0.118222 11 6 0 1.400617 -0.034187 0.374569 12 1 0 1.453042 -0.107303 1.481418 13 6 0 -1.524598 0.131589 -0.010921 14 1 0 -2.099264 0.313119 0.927277 15 1 0 -2.280790 0.112461 -0.821104 16 1 0 2.449562 -0.031876 0.018816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109135 0.000000 3 H 1.105560 1.769713 0.000000 4 C 1.535269 2.173724 2.167649 0.000000 5 H 2.168118 3.050042 2.363893 1.107855 0.000000 6 H 2.158895 2.363923 2.597656 1.107529 1.764917 7 C 2.852407 3.157032 3.901565 2.573768 3.271846 8 H 3.913265 4.091649 4.979174 3.528783 4.210576 9 C 2.503882 2.845276 3.450733 2.937306 3.567648 10 H 3.436982 3.640742 4.309765 4.020148 4.631367 11 C 1.536162 2.168935 2.169974 2.565252 3.010365 12 H 2.184581 3.085331 2.455793 2.917991 2.953720 13 C 2.599216 3.041395 3.511793 1.540764 2.172763 14 H 3.373811 4.017393 4.127566 2.173579 2.265036 15 H 3.306433 3.450155 4.220452 2.176428 2.902878 16 H 2.172738 2.435937 2.536152 3.508563 3.985896 6 7 8 9 10 6 H 0.000000 7 C 3.343673 0.000000 8 H 4.168337 1.089553 0.000000 9 C 3.834457 1.338249 2.125997 0.000000 10 H 4.891332 2.128799 2.496937 1.086988 0.000000 11 C 3.481094 2.480346 3.485502 1.499642 2.202563 12 H 3.946314 3.015455 3.990484 2.143581 2.737446 13 C 2.166249 1.499442 2.189645 2.500429 3.499880 14 H 2.838156 2.122185 2.586435 3.109240 4.035969 15 H 2.264891 2.140546 2.436251 3.303078 4.211976 16 H 4.287921 3.341326 4.242111 2.152405 2.409340 11 12 13 14 15 11 C 0.000000 12 H 1.110500 0.000000 13 C 2.955160 3.339235 0.000000 14 H 3.560235 3.619766 1.115082 0.000000 15 H 3.873487 4.392199 1.108417 1.769195 0.000000 16 H 1.107633 1.771424 3.977632 4.651466 4.806509 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.573045 -1.267007 -0.305096 2 1 0 0.657212 -1.277834 -1.410981 3 1 0 0.959921 -2.243091 0.041097 4 6 0 -0.903228 -1.136567 0.095721 5 1 0 -1.048367 -1.583238 1.099096 6 1 0 -1.510271 -1.752901 -0.595835 7 6 0 -0.457443 1.387501 -0.138036 8 1 0 -0.889282 2.362311 -0.362508 9 6 0 0.864556 1.205425 -0.037653 10 1 0 1.575834 2.017451 -0.165094 11 6 0 1.455748 -0.141367 0.254871 12 1 0 1.580916 -0.261310 1.351756 13 6 0 -1.462061 0.299281 0.096161 14 1 0 -1.948491 0.495177 1.080243 15 1 0 -2.273260 0.378784 -0.654988 16 1 0 2.472085 -0.218946 -0.178593 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6500873 4.5241212 2.5116472 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.0843362575 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999736 0.002019 -0.002722 -0.022723 Ang= 2.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.306050245825E-02 A.U. after 13 cycles NFock= 12 Conv=0.24D-08 -V/T= 0.9999 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 0.000129191 0.000339006 -0.000793142 2 1 -0.000522061 0.000826615 0.000658061 3 1 0.000227448 -0.000672225 -0.000380904 4 6 -0.000053609 -0.000319491 0.000636130 5 1 0.000462004 0.001006668 -0.000039576 6 1 -0.000134657 -0.000575930 0.000386130 7 6 0.002028441 -0.000035686 0.002381792 8 1 0.000617771 -0.000356615 -0.000137686 9 6 -0.002447008 -0.000702780 -0.000402809 10 1 -0.000349445 -0.000179545 -0.000438238 11 6 -0.000483974 0.000105580 -0.000285380 12 1 -0.000681617 0.000289493 -0.000559070 13 6 0.000239351 0.000508608 0.000475626 14 1 0.000469617 -0.000303917 -0.001394681 15 1 0.000383157 0.000072235 -0.000506229 16 1 0.000115391 -0.000002017 0.000399977 ------------------------------------------------------------------- Cartesian Forces: Max 0.002447008 RMS 0.000748774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003449080 RMS 0.000510907 Search for a local minimum. Step number 10 out of a maximum of 99 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 9 10 DE= -6.73D-04 DEPred=-4.46D-04 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 8.95D-01 DXNew= 3.0950D+00 2.6858D+00 Trust test= 1.51D+00 RLast= 8.95D-01 DXMaxT set to 2.69D+00 ITU= 1 0 0 1 1 1 1 1 1 0 Eigenvalues --- -0.00050 0.00710 0.01095 0.01414 0.01552 Eigenvalues --- 0.02751 0.03043 0.03566 0.04149 0.04743 Eigenvalues --- 0.05150 0.05280 0.05757 0.07589 0.08483 Eigenvalues --- 0.08722 0.09350 0.09900 0.10004 0.11932 Eigenvalues --- 0.12588 0.15435 0.16034 0.19744 0.20189 Eigenvalues --- 0.21111 0.26472 0.27149 0.28061 0.30117 Eigenvalues --- 0.32671 0.34562 0.36071 0.37199 0.37229 Eigenvalues --- 0.37230 0.37231 0.37236 0.37299 0.37529 Eigenvalues --- 0.38323 0.60152 Use linear search instead of GDIIS. RFO step: Lambda=-1.40066279D-03 EMin=-4.97127905D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09614588 RMS(Int)= 0.01568731 Iteration 2 RMS(Cart)= 0.01580786 RMS(Int)= 0.00172883 Iteration 3 RMS(Cart)= 0.00019597 RMS(Int)= 0.00171979 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00171979 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09596 -0.00076 0.00000 0.00169 0.00169 2.09765 R2 2.08921 0.00051 0.00000 -0.00330 -0.00330 2.08591 R3 2.90124 -0.00058 0.00000 -0.00532 -0.00618 2.89506 R4 2.90293 -0.00062 0.00000 -0.00250 -0.00173 2.90120 R5 2.09354 -0.00050 0.00000 -0.00140 -0.00140 2.09214 R6 2.09293 0.00017 0.00000 -0.00130 -0.00130 2.09163 R7 2.91162 -0.00033 0.00000 -0.00355 -0.00520 2.90642 R8 2.05896 -0.00055 0.00000 0.00117 0.00117 2.06013 R9 2.52892 -0.00345 0.00000 -0.00819 -0.00731 2.52161 R10 2.83354 -0.00090 0.00000 -0.00273 -0.00337 2.83016 R11 2.05411 -0.00031 0.00000 0.00173 0.00173 2.05584 R12 2.83391 -0.00102 0.00000 -0.00545 -0.00381 2.83010 R13 2.09854 -0.00061 0.00000 -0.00367 -0.00367 2.09487 R14 2.09312 -0.00002 0.00000 0.00350 0.00350 2.09662 R15 2.10720 -0.00146 0.00000 0.00470 0.00470 2.11190 R16 2.09461 0.00011 0.00000 -0.00270 -0.00270 2.09190 A1 1.85152 0.00002 0.00000 0.00496 0.00427 1.85578 A2 1.91145 0.00002 0.00000 0.00031 0.00130 1.91275 A3 1.90393 0.00003 0.00000 0.00335 0.00436 1.90829 A4 1.90684 0.00008 0.00000 0.00366 0.00530 1.91214 A5 1.90892 0.00026 0.00000 0.00108 0.00272 1.91164 A6 1.97698 -0.00039 0.00000 -0.01223 -0.01668 1.96030 A7 1.90516 0.00034 0.00000 0.00039 0.00246 1.90762 A8 1.89309 -0.00005 0.00000 0.00430 0.00684 1.89993 A9 2.01309 -0.00055 0.00000 -0.01703 -0.02465 1.98844 A10 1.84351 0.00000 0.00000 0.00555 0.00438 1.84789 A11 1.90494 -0.00006 0.00000 0.00685 0.00884 1.91378 A12 1.89651 0.00037 0.00000 0.00182 0.00436 1.90087 A13 2.12788 -0.00048 0.00000 -0.00458 -0.00243 2.12545 A14 1.99978 0.00029 0.00000 -0.00762 -0.00548 1.99431 A15 2.15484 0.00021 0.00000 0.01338 0.00858 2.16342 A16 2.13646 -0.00045 0.00000 -0.00462 -0.00345 2.13302 A17 2.12499 0.00032 0.00000 0.01348 0.01112 2.13611 A18 2.02173 0.00013 0.00000 -0.00888 -0.00771 2.01402 A19 1.93954 0.00017 0.00000 0.00795 0.00616 1.94570 A20 1.92376 0.00002 0.00000 -0.00288 -0.00250 1.92125 A21 1.91057 0.00002 0.00000 -0.00227 -0.00163 1.90894 A22 1.91145 -0.00025 0.00000 0.00052 0.00075 1.91220 A23 1.92655 -0.00005 0.00000 -0.00515 -0.00426 1.92228 A24 1.84997 0.00009 0.00000 0.00143 0.00119 1.85115 A25 2.01893 0.00021 0.00000 0.00140 -0.00649 2.01244 A26 1.89884 -0.00005 0.00000 -0.00747 -0.00551 1.89333 A27 1.90932 -0.00006 0.00000 0.00696 0.00945 1.91877 A28 1.87823 -0.00021 0.00000 0.00087 0.00355 1.88178 A29 1.90968 -0.00002 0.00000 -0.00367 -0.00140 1.90828 A30 1.84025 0.00011 0.00000 0.00180 0.00083 1.84108 D1 2.68569 0.00047 0.00000 0.16905 0.17011 2.85580 D2 0.68515 0.00031 0.00000 0.15998 0.15990 0.84505 D3 -1.44592 0.00026 0.00000 0.16606 0.16597 -1.27995 D4 0.66467 0.00038 0.00000 0.16087 0.16124 0.82590 D5 -1.33587 0.00023 0.00000 0.15180 0.15102 -1.18485 D6 2.81624 0.00017 0.00000 0.15789 0.15710 2.97334 D7 -1.46795 0.00025 0.00000 0.16518 0.16529 -1.30266 D8 2.81470 0.00010 0.00000 0.15611 0.15507 2.96978 D9 0.68363 0.00004 0.00000 0.16220 0.16115 0.84478 D10 1.25511 -0.00024 0.00000 0.00342 0.00347 1.25859 D11 -2.90566 -0.00043 0.00000 0.00745 0.00684 -2.89882 D12 -0.87739 -0.00031 0.00000 0.00620 0.00589 -0.87149 D13 -3.01008 -0.00005 0.00000 0.01182 0.01256 -2.99753 D14 -0.88767 -0.00025 0.00000 0.01584 0.01593 -0.87175 D15 1.14060 -0.00012 0.00000 0.01459 0.01497 1.15557 D16 -0.87864 -0.00002 0.00000 0.00892 0.00995 -0.86868 D17 1.24378 -0.00022 0.00000 0.01295 0.01332 1.25710 D18 -3.01113 -0.00009 0.00000 0.01170 0.01237 -2.99877 D19 -0.11858 -0.00048 0.00000 -0.25132 -0.25048 -0.36907 D20 -2.23424 -0.00032 0.00000 -0.24768 -0.24649 -2.48073 D21 2.04697 -0.00039 0.00000 -0.24949 -0.24953 1.79744 D22 2.03311 -0.00049 0.00000 -0.25772 -0.25810 1.77501 D23 -0.08254 -0.00032 0.00000 -0.25408 -0.25411 -0.33665 D24 -2.08452 -0.00039 0.00000 -0.25589 -0.25715 -2.34166 D25 -2.24783 -0.00032 0.00000 -0.24652 -0.24572 -2.49355 D26 1.91971 -0.00015 0.00000 -0.24288 -0.24173 1.67797 D27 -0.08227 -0.00022 0.00000 -0.24469 -0.24477 -0.32704 D28 0.00971 0.00015 0.00000 0.02156 0.02161 0.03132 D29 -3.12829 0.00024 0.00000 0.02801 0.02808 -3.10021 D30 -3.08996 -0.00020 0.00000 -0.01470 -0.01501 -3.10497 D31 0.05523 -0.00011 0.00000 -0.00826 -0.00854 0.04669 D32 2.90749 0.00001 0.00000 0.15254 0.15257 3.06006 D33 -1.24900 -0.00007 0.00000 0.14445 0.14379 -1.10521 D34 0.74212 -0.00007 0.00000 0.14517 0.14593 0.88805 D35 -0.27323 0.00032 0.00000 0.18640 0.18675 -0.08648 D36 1.85346 0.00024 0.00000 0.17832 0.17797 2.03144 D37 -2.43860 0.00025 0.00000 0.17903 0.18012 -2.25848 D38 0.52845 0.00010 0.00000 -0.08906 -0.08941 0.43905 D39 -1.60113 0.00014 0.00000 -0.09104 -0.09084 -1.69197 D40 2.65166 0.00021 0.00000 -0.09009 -0.09025 2.56141 D41 -2.60977 0.00019 0.00000 -0.08302 -0.08335 -2.69312 D42 1.54384 0.00023 0.00000 -0.08500 -0.08479 1.45905 D43 -0.48657 0.00030 0.00000 -0.08405 -0.08420 -0.57076 Item Value Threshold Converged? Maximum Force 0.003449 0.000450 NO RMS Force 0.000511 0.000300 NO Maximum Displacement 0.377437 0.001800 NO RMS Displacement 0.106667 0.001200 NO Predicted change in Energy=-1.402543D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.647638 -1.251958 -0.227243 2 1 0 0.747171 -1.258000 -1.332783 3 1 0 1.109841 -2.188111 0.131076 4 6 0 -0.835816 -1.233422 0.154913 5 1 0 -0.943346 -1.522079 1.218311 6 1 0 -1.364563 -2.013539 -0.425555 7 6 0 -0.607150 1.300810 -0.165887 8 1 0 -1.103852 2.238402 -0.416258 9 6 0 0.707884 1.238477 0.051764 10 1 0 1.343613 2.120685 0.018789 11 6 0 1.412244 -0.050131 0.345446 12 1 0 1.535401 -0.164440 1.441196 13 6 0 -1.525165 0.120207 -0.085844 14 1 0 -2.246357 0.303710 0.747925 15 1 0 -2.141230 0.072007 -1.004302 16 1 0 2.437431 -0.030278 -0.078288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110027 0.000000 3 H 1.103814 1.771868 0.000000 4 C 1.531999 2.172484 2.167390 0.000000 5 H 2.166523 3.071753 2.416869 1.107115 0.000000 6 H 2.160622 2.419364 2.542241 1.106842 1.766707 7 C 2.845151 3.121432 3.899848 2.564669 3.161919 8 H 3.909739 4.060927 4.979360 3.528688 4.103510 9 C 2.506739 2.854980 3.450994 2.916150 3.421704 10 H 3.452483 3.687547 4.316594 4.002308 4.465285 11 C 1.535247 2.172032 2.169876 2.547597 2.911585 12 H 2.180483 3.084175 2.448011 2.901709 2.834969 13 C 2.573695 2.935613 3.509793 1.538011 2.176336 14 H 3.427282 3.966042 4.225369 2.168886 2.291856 15 H 3.183471 3.196822 4.119062 2.179914 2.985974 16 H 2.172107 2.436809 2.542159 3.495151 3.916158 6 7 8 9 10 6 H 0.000000 7 C 3.409693 0.000000 8 H 4.259936 1.090173 0.000000 9 C 3.885676 1.334381 2.121623 0.000000 10 H 4.962204 2.124095 2.488616 1.087902 0.000000 11 C 3.487129 2.482832 3.485443 1.497625 2.196328 12 H 3.913274 3.052900 4.023610 2.140906 2.698485 13 C 2.166580 1.497658 2.184817 2.501194 3.498964 14 H 2.743038 2.125149 2.530548 3.175841 4.089123 15 H 2.299491 2.136889 2.472896 3.254746 4.169883 16 H 4.302218 3.323996 4.219221 2.148950 2.415058 11 12 13 14 15 11 C 0.000000 12 H 1.108558 0.000000 13 C 2.973785 3.432192 0.000000 14 H 3.697642 3.873174 1.117569 0.000000 15 H 3.803145 4.421988 1.106988 1.770604 0.000000 16 H 1.109484 1.772142 3.965460 4.767814 4.672483 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.594087 -1.245166 -0.323514 2 1 0 0.604695 -1.228613 -1.433367 3 1 0 1.028227 -2.214643 -0.023444 4 6 0 -0.850613 -1.153032 0.177860 5 1 0 -0.889651 -1.462198 1.240214 6 1 0 -1.468336 -1.887152 -0.374033 7 6 0 -0.501463 1.371694 -0.107413 8 1 0 -0.961249 2.341796 -0.297089 9 6 0 0.820887 1.230026 0.001646 10 1 0 1.502120 2.075665 -0.064288 11 6 0 1.470387 -0.103196 0.210329 12 1 0 1.673615 -0.252136 1.289874 13 6 0 -1.477184 0.242895 0.022060 14 1 0 -2.117771 0.445330 0.915160 15 1 0 -2.166227 0.252819 -0.844280 16 1 0 2.457970 -0.130199 -0.294553 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6808751 4.5350119 2.5215754 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2512234519 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999859 0.002339 -0.002853 -0.016358 Ang= 1.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.438652147494E-02 A.U. after 13 cycles NFock= 12 Conv=0.24D-08 -V/T= 0.9998 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 0.000805803 0.000082233 -0.002005533 2 1 -0.000309705 0.000555970 0.001158619 3 1 0.000532117 -0.001330639 -0.000304899 4 6 -0.000641613 -0.000814165 0.000051987 5 1 0.000277702 0.001026909 0.000152472 6 1 -0.000467702 -0.000745279 0.000588309 7 6 -0.002060846 0.001053283 -0.000274209 8 1 0.000382680 0.000106154 0.000841959 9 6 0.002194106 0.000540204 -0.000363752 10 1 -0.000302023 0.000111073 -0.000235673 11 6 0.001418366 -0.000788368 -0.000591591 12 1 -0.000305189 0.000350399 0.000539864 13 6 -0.002466468 0.000406799 0.003354718 14 1 0.000875721 -0.000452430 -0.002373137 15 1 0.000382279 -0.000152460 -0.001264644 16 1 -0.000315227 0.000050317 0.000725511 ------------------------------------------------------------------- Cartesian Forces: Max 0.003354718 RMS 0.001056867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002409902 RMS 0.000536703 Search for a local minimum. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 DE= -1.33D-03 DEPred=-1.40D-03 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 1.00D+00 DXNew= 4.5170D+00 3.0137D+00 Trust test= 9.45D-01 RLast= 1.00D+00 DXMaxT set to 3.00D+00 ITU= 1 1 0 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.08670 0.00007 0.00918 0.01193 0.01415 Eigenvalues --- 0.02330 0.02827 0.03565 0.04129 0.04766 Eigenvalues --- 0.05099 0.05317 0.05749 0.06456 0.08308 Eigenvalues --- 0.08363 0.08931 0.09760 0.09890 0.11239 Eigenvalues --- 0.11967 0.12499 0.15936 0.16396 0.19660 Eigenvalues --- 0.20134 0.20838 0.26905 0.27718 0.28510 Eigenvalues --- 0.32279 0.32709 0.36078 0.36888 0.37223 Eigenvalues --- 0.37230 0.37231 0.37236 0.37274 0.37537 Eigenvalues --- 0.38330 0.47132 RFO step: Lambda=-8.68532214D-02 EMin=-8.67000010D-02 I= 1 Eig= -8.67D-02 Dot1= -2.19D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.19D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -5.22D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.07466801 RMS(Int)= 0.00533324 Iteration 2 RMS(Cart)= 0.00555392 RMS(Int)= 0.00117473 Iteration 3 RMS(Cart)= 0.00001530 RMS(Int)= 0.00117468 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00117468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09765 -0.00118 0.00000 -0.05372 -0.05372 2.04392 R2 2.08591 0.00125 0.00000 0.06249 0.06249 2.14840 R3 2.89506 0.00165 0.00000 0.15823 0.15758 3.05264 R4 2.90120 0.00085 0.00000 0.09389 0.09335 2.99454 R5 2.09214 -0.00015 0.00000 0.01010 0.01010 2.10224 R6 2.09163 0.00044 0.00000 0.01900 0.01900 2.11063 R7 2.90642 0.00096 0.00000 0.09596 0.09543 3.00185 R8 2.06013 -0.00028 0.00000 0.00239 0.00239 2.06252 R9 2.52161 0.00210 0.00000 0.24524 0.24611 2.76772 R10 2.83016 0.00101 0.00000 0.12820 0.12856 2.95872 R11 2.05584 -0.00008 0.00000 0.00238 0.00238 2.05822 R12 2.83010 0.00095 0.00000 0.15873 0.15930 2.98940 R13 2.09487 0.00046 0.00000 0.05957 0.05957 2.15444 R14 2.09662 -0.00057 0.00000 -0.04941 -0.04941 2.04721 R15 2.11190 -0.00241 0.00000 -0.11070 -0.11070 2.00120 R16 2.09190 0.00084 0.00000 0.05117 0.05117 2.14308 A1 1.85578 -0.00006 0.00000 -0.02076 -0.02100 1.83478 A2 1.91275 -0.00004 0.00000 0.00591 0.00707 1.91982 A3 1.90829 0.00003 0.00000 -0.00031 -0.00065 1.90764 A4 1.91214 0.00006 0.00000 -0.01285 -0.01325 1.89889 A5 1.91164 0.00011 0.00000 0.01300 0.01426 1.92590 A6 1.96030 -0.00010 0.00000 0.01318 0.01155 1.97185 A7 1.90762 0.00008 0.00000 -0.00765 -0.00597 1.90165 A8 1.89993 -0.00005 0.00000 0.01030 0.00851 1.90844 A9 1.98844 0.00030 0.00000 0.06947 0.06904 2.05748 A10 1.84789 0.00006 0.00000 -0.00731 -0.00772 1.84017 A11 1.91378 -0.00041 0.00000 -0.07528 -0.07566 1.83812 A12 1.90087 0.00001 0.00000 0.00578 0.00417 1.90503 A13 2.12545 -0.00039 0.00000 -0.02462 -0.02836 2.09708 A14 1.99431 0.00048 0.00000 0.03601 0.03154 2.02585 A15 2.16342 -0.00009 0.00000 -0.01203 -0.01344 2.14998 A16 2.13302 -0.00037 0.00000 -0.03308 -0.03495 2.09807 A17 2.13611 0.00001 0.00000 0.00565 0.00665 2.14276 A18 2.01402 0.00036 0.00000 0.02812 0.02615 2.04017 A19 1.94570 0.00005 0.00000 -0.01811 -0.01891 1.92679 A20 1.92125 0.00018 0.00000 0.03822 0.03778 1.95904 A21 1.90894 0.00017 0.00000 0.03905 0.03925 1.94819 A22 1.91220 -0.00035 0.00000 -0.03363 -0.03229 1.87991 A23 1.92228 0.00001 0.00000 -0.00282 -0.00317 1.91911 A24 1.85115 -0.00007 0.00000 -0.02249 -0.02380 1.82735 A25 2.01244 -0.00016 0.00000 -0.02640 -0.02744 1.98500 A26 1.89333 0.00015 0.00000 0.05716 0.05661 1.94993 A27 1.91877 -0.00008 0.00000 -0.03866 -0.03962 1.87915 A28 1.88178 0.00014 0.00000 0.03668 0.03628 1.91806 A29 1.90828 -0.00004 0.00000 -0.02375 -0.02588 1.88239 A30 1.84108 0.00001 0.00000 -0.00019 0.00089 1.84198 D1 2.85580 0.00042 0.00000 -0.00260 -0.00284 2.85295 D2 0.84505 0.00033 0.00000 0.00460 0.00496 0.85001 D3 -1.27995 0.00015 0.00000 -0.05736 -0.05849 -1.33844 D4 0.82590 0.00047 0.00000 0.02641 0.02590 0.85180 D5 -1.18485 0.00039 0.00000 0.03361 0.03370 -1.15114 D6 2.97334 0.00021 0.00000 -0.02835 -0.02975 2.94359 D7 -1.30266 0.00036 0.00000 0.01002 0.00934 -1.29332 D8 2.96978 0.00028 0.00000 0.01722 0.01714 2.98692 D9 0.84478 0.00009 0.00000 -0.04474 -0.04632 0.79846 D10 1.25859 0.00000 0.00000 0.04382 0.04279 1.30138 D11 -2.89882 -0.00029 0.00000 0.01531 0.01458 -2.88424 D12 -0.87149 -0.00017 0.00000 0.03262 0.03270 -0.83879 D13 -2.99753 0.00001 0.00000 0.02602 0.02518 -2.97235 D14 -0.87175 -0.00028 0.00000 -0.00248 -0.00304 -0.87479 D15 1.15557 -0.00017 0.00000 0.01483 0.01509 1.17066 D16 -0.86868 0.00009 0.00000 0.02771 0.02637 -0.84232 D17 1.25710 -0.00019 0.00000 -0.00080 -0.00185 1.25525 D18 -2.99877 -0.00008 0.00000 0.01651 0.01628 -2.98249 D19 -0.36907 -0.00012 0.00000 0.08446 0.08463 -0.28443 D20 -2.48073 -0.00030 0.00000 0.01174 0.01248 -2.46825 D21 1.79744 -0.00036 0.00000 0.00099 0.00274 1.80018 D22 1.77501 -0.00012 0.00000 0.06678 0.06522 1.84023 D23 -0.33665 -0.00030 0.00000 -0.00594 -0.00693 -0.34358 D24 -2.34166 -0.00036 0.00000 -0.01669 -0.01667 -2.35834 D25 -2.49355 -0.00027 0.00000 0.01993 0.01899 -2.47456 D26 1.67797 -0.00045 0.00000 -0.05279 -0.05316 1.62481 D27 -0.32704 -0.00051 0.00000 -0.06354 -0.06291 -0.38995 D28 0.03132 -0.00007 0.00000 -0.06953 -0.06858 -0.03726 D29 -3.10021 -0.00019 0.00000 -0.15555 -0.15202 3.03096 D30 -3.10497 -0.00002 0.00000 0.08802 0.08577 -3.01920 D31 0.04669 -0.00014 0.00000 0.00200 0.00234 0.04902 D32 3.06006 0.00025 0.00000 0.09024 0.09242 -3.13071 D33 -1.10521 0.00044 0.00000 0.17394 0.17523 -0.92998 D34 0.88805 0.00051 0.00000 0.18102 0.18165 1.06971 D35 -0.08648 0.00020 0.00000 -0.05683 -0.05628 -0.14276 D36 2.03144 0.00039 0.00000 0.02688 0.02654 2.05797 D37 -2.25848 0.00046 0.00000 0.03396 0.03295 -2.22553 D38 0.43905 0.00010 0.00000 0.01963 0.01982 0.45887 D39 -1.69197 0.00008 0.00000 0.00648 0.00636 -1.68560 D40 2.56141 0.00036 0.00000 0.05502 0.05456 2.61597 D41 -2.69312 -0.00001 0.00000 -0.06061 -0.06069 -2.75381 D42 1.45905 -0.00003 0.00000 -0.07376 -0.07415 1.38490 D43 -0.57076 0.00026 0.00000 -0.02522 -0.02595 -0.59671 Item Value Threshold Converged? Maximum Force 0.002410 0.000450 NO RMS Force 0.000537 0.000300 NO Maximum Displacement 0.202305 0.001800 NO RMS Displacement 0.076795 0.001200 NO Predicted change in Energy=-1.773048D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.702043 -1.302651 -0.241735 2 1 0 0.828556 -1.340996 -1.315223 3 1 0 1.136449 -2.280182 0.143267 4 6 0 -0.869637 -1.250170 0.127775 5 1 0 -0.997355 -1.511528 1.201528 6 1 0 -1.409644 -2.047212 -0.438414 7 6 0 -0.676510 1.363437 -0.201505 8 1 0 -1.160663 2.334060 -0.322855 9 6 0 0.770605 1.284411 0.009949 10 1 0 1.374421 2.190874 0.012358 11 6 0 1.515226 -0.072240 0.337851 12 1 0 1.642456 -0.133387 1.469161 13 6 0 -1.631622 0.130745 -0.061468 14 1 0 -2.330278 0.302590 0.715582 15 1 0 -2.246154 0.057335 -1.011769 16 1 0 2.525849 -0.042748 -0.051242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081597 0.000000 3 H 1.136883 1.761835 0.000000 4 C 1.615386 2.230325 2.255116 0.000000 5 H 2.239329 3.114012 2.502772 1.112460 0.000000 6 H 2.247727 2.505409 2.622064 1.116895 1.773796 7 C 3.001675 3.289309 4.084318 2.641338 3.215100 8 H 4.086798 4.295093 5.175444 3.624151 4.139923 9 C 2.600180 2.941463 3.585797 3.021321 3.516080 10 H 3.566703 3.812420 4.479298 4.109732 4.554912 11 C 1.584644 2.194063 2.248631 2.668187 3.021680 12 H 2.275680 3.142220 2.573473 3.058943 2.989900 13 C 2.744651 3.128961 3.676507 1.588508 2.166683 14 H 3.562054 4.099241 4.360786 2.211346 2.303009 15 H 3.336822 3.391350 4.270843 2.214256 2.986556 16 H 2.224839 2.482720 2.640904 3.608218 4.017426 6 7 8 9 10 6 H 0.000000 7 C 3.496590 0.000000 8 H 4.389863 1.091439 0.000000 9 C 4.006774 1.464616 2.223132 0.000000 10 H 5.090736 2.221870 2.561156 1.089162 0.000000 11 C 3.613581 2.675029 3.658852 1.581924 2.290733 12 H 4.076381 3.226331 4.142112 2.213499 2.756140 13 C 2.221454 1.565689 2.268199 2.665847 3.644980 14 H 2.775039 2.168271 2.563831 3.328268 4.217220 15 H 2.336152 2.196865 2.614646 3.413277 4.325435 16 H 4.433496 3.500719 4.394696 2.201358 2.513741 11 12 13 14 15 11 C 0.000000 12 H 1.140083 0.000000 13 C 3.178571 3.623835 0.000000 14 H 3.882149 4.067011 1.058990 0.000000 15 H 3.998280 4.616566 1.134068 1.746702 0.000000 16 H 1.083338 1.760745 4.161102 4.928412 4.868741 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.857306 -1.174876 -0.323030 2 1 0 0.906767 -1.188300 -1.403412 3 1 0 1.425771 -2.100864 0.011482 4 6 0 -0.678373 -1.303571 0.161322 5 1 0 -0.695516 -1.588063 1.236653 6 1 0 -1.166702 -2.150905 -0.378136 7 6 0 -0.803673 1.318210 -0.134021 8 1 0 -1.400965 2.229167 -0.202116 9 6 0 0.654936 1.400850 -0.030428 10 1 0 1.152153 2.369562 -0.055842 11 6 0 1.568902 0.133719 0.217622 12 1 0 1.786319 0.076348 1.335311 13 6 0 -1.601900 -0.015636 0.053244 14 1 0 -2.255374 0.068775 0.882282 15 1 0 -2.273637 -0.148670 -0.850736 16 1 0 2.537992 0.280774 -0.243746 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4004516 4.0382562 2.2863597 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6103893515 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996402 0.002821 0.001089 -0.084703 Ang= 9.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.361659430757E-01 A.U. after 12 cycles NFock= 11 Conv=0.79D-08 -V/T= 1.0017 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 -0.020143243 0.016094953 0.031292481 2 1 -0.001979184 0.002749885 -0.007811688 3 1 -0.008296217 0.016996508 -0.002285460 4 6 0.018525270 0.016522784 -0.000158890 5 1 0.005673954 -0.000124201 -0.004787149 6 1 0.007257560 0.008015915 0.001742050 7 6 0.097133868 -0.037745870 0.032783905 8 1 0.005221096 -0.009618575 -0.002881237 9 6 -0.100438907 -0.032039510 -0.004811221 10 1 -0.004794149 -0.009207915 -0.002508068 11 6 -0.050184193 0.020581602 -0.003473873 12 1 -0.007133117 -0.000843685 -0.018099145 13 6 0.055450183 0.005127649 -0.039555796 14 1 -0.009320303 0.002221905 0.016773326 15 1 0.008814040 0.002200482 0.009651271 16 1 0.004213340 -0.000931927 -0.005870507 ------------------------------------------------------------------- Cartesian Forces: Max 0.100438907 RMS 0.026920387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.131566742 RMS 0.019046910 Search for a local minimum. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 11 ITU= 0 1 1 0 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.97794. Iteration 1 RMS(Cart)= 0.07117118 RMS(Int)= 0.00471192 Iteration 2 RMS(Cart)= 0.00643977 RMS(Int)= 0.00002670 Iteration 3 RMS(Cart)= 0.00001160 RMS(Int)= 0.00002529 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04392 0.00742 0.05254 0.00000 0.05254 2.09646 R2 2.14840 -0.01856 -0.06111 0.00000 -0.06111 2.08729 R3 3.05264 -0.05833 -0.15410 0.00000 -0.15409 2.89855 R4 2.99454 -0.04445 -0.09129 0.00000 -0.09127 2.90327 R5 2.10224 -0.00524 -0.00988 0.00000 -0.00988 2.09237 R6 2.11063 -0.01011 -0.01858 0.00000 -0.01858 2.09205 R7 3.00185 -0.03858 -0.09332 0.00000 -0.09331 2.90854 R8 2.06252 -0.01055 -0.00234 0.00000 -0.00234 2.06018 R9 2.76772 -0.13157 -0.24068 0.00000 -0.24070 2.52702 R10 2.95872 -0.04872 -0.12572 0.00000 -0.12573 2.83299 R11 2.05822 -0.01033 -0.00233 0.00000 -0.00233 2.05589 R12 2.98940 -0.05640 -0.15579 0.00000 -0.15580 2.83360 R13 2.15444 -0.01871 -0.05826 0.00000 -0.05826 2.09619 R14 2.04721 0.00601 0.04832 0.00000 0.04832 2.09553 R15 2.00120 0.01882 0.10826 0.00000 0.10826 2.10946 R16 2.14308 -0.01301 -0.05004 0.00000 -0.05004 2.09303 A1 1.83478 0.00131 0.02054 0.00000 0.02054 1.85532 A2 1.91982 0.00204 -0.00691 0.00000 -0.00694 1.91289 A3 1.90764 0.00025 0.00063 0.00000 0.00064 1.90828 A4 1.89889 -0.00022 0.01296 0.00000 0.01297 1.91185 A5 1.92590 0.00333 -0.01394 0.00000 -0.01397 1.91193 A6 1.97185 -0.00615 -0.01130 0.00000 -0.01126 1.96059 A7 1.90165 0.00331 0.00584 0.00000 0.00580 1.90746 A8 1.90844 0.00111 -0.00832 0.00000 -0.00829 1.90016 A9 2.05748 -0.01609 -0.06752 0.00000 -0.06751 1.98997 A10 1.84017 -0.00068 0.00755 0.00000 0.00756 1.84773 A11 1.83812 0.00661 0.07399 0.00000 0.07400 1.91212 A12 1.90503 0.00733 -0.00407 0.00000 -0.00404 1.90100 A13 2.09708 -0.00424 0.02774 0.00000 0.02783 2.12491 A14 2.02585 -0.00357 -0.03084 0.00000 -0.03075 1.99509 A15 2.14998 0.00804 0.01314 0.00000 0.01317 2.16315 A16 2.09807 -0.00283 0.03418 0.00000 0.03422 2.13229 A17 2.14276 0.00683 -0.00650 0.00000 -0.00652 2.13623 A18 2.04017 -0.00388 -0.02557 0.00000 -0.02553 2.01464 A19 1.92679 0.00206 0.01849 0.00000 0.01851 1.94530 A20 1.95904 -0.00247 -0.03695 0.00000 -0.03694 1.92209 A21 1.94819 -0.00265 -0.03838 0.00000 -0.03839 1.90980 A22 1.87991 0.00125 0.03158 0.00000 0.03155 1.91146 A23 1.91911 -0.00140 0.00310 0.00000 0.00311 1.92222 A24 1.82735 0.00332 0.02327 0.00000 0.02330 1.85065 A25 1.98500 0.00279 0.02683 0.00000 0.02686 2.01186 A26 1.94993 -0.00221 -0.05536 0.00000 -0.05535 1.89459 A27 1.87915 0.00009 0.03875 0.00000 0.03877 1.91792 A28 1.91806 -0.00317 -0.03548 0.00000 -0.03547 1.88259 A29 1.88239 0.00052 0.02531 0.00000 0.02536 1.90775 A30 1.84198 0.00215 -0.00087 0.00000 -0.00089 1.84108 D1 2.85295 0.00047 0.00278 0.00000 0.00278 2.85574 D2 0.85001 -0.00112 -0.00485 0.00000 -0.00486 0.84515 D3 -1.33844 0.00068 0.05720 0.00000 0.05723 -1.28122 D4 0.85180 -0.00208 -0.02533 0.00000 -0.02531 0.82648 D5 -1.15114 -0.00367 -0.03296 0.00000 -0.03296 -1.18410 D6 2.94359 -0.00187 0.02910 0.00000 0.02913 2.97271 D7 -1.29332 -0.00201 -0.00913 0.00000 -0.00912 -1.30244 D8 2.98692 -0.00360 -0.01676 0.00000 -0.01676 2.97016 D9 0.79846 -0.00180 0.04529 0.00000 0.04533 0.84379 D10 1.30138 -0.00397 -0.04185 0.00000 -0.04183 1.25955 D11 -2.88424 -0.00262 -0.01425 0.00000 -0.01424 -2.89848 D12 -0.83879 -0.00180 -0.03198 0.00000 -0.03198 -0.87078 D13 -2.97235 -0.00038 -0.02462 0.00000 -0.02460 -2.99695 D14 -0.87479 0.00097 0.00297 0.00000 0.00299 -0.87180 D15 1.17066 0.00180 -0.01475 0.00000 -0.01476 1.15590 D16 -0.84232 -0.00254 -0.02579 0.00000 -0.02576 -0.86807 D17 1.25525 -0.00119 0.00181 0.00000 0.00183 1.25708 D18 -2.98249 -0.00037 -0.01592 0.00000 -0.01591 -2.99840 D19 -0.28443 -0.00546 -0.08277 0.00000 -0.08277 -0.36721 D20 -2.46825 -0.00159 -0.01221 0.00000 -0.01222 -2.48047 D21 1.80018 -0.00304 -0.00268 0.00000 -0.00272 1.79746 D22 1.84023 -0.00636 -0.06378 0.00000 -0.06375 1.77648 D23 -0.34358 -0.00249 0.00678 0.00000 0.00680 -0.33678 D24 -2.35834 -0.00394 0.01630 0.00000 0.01630 -2.34203 D25 -2.47456 -0.00065 -0.01857 0.00000 -0.01855 -2.49311 D26 1.62481 0.00323 0.05199 0.00000 0.05200 1.67681 D27 -0.38995 0.00178 0.06152 0.00000 0.06151 -0.32844 D28 -0.03726 0.00061 0.06707 0.00000 0.06705 0.02979 D29 3.03096 0.00251 0.14866 0.00000 0.14859 -3.10364 D30 -3.01920 -0.00082 -0.08388 0.00000 -0.08383 -3.10303 D31 0.04902 0.00108 -0.00229 0.00000 -0.00229 0.04673 D32 -3.13071 0.00023 -0.09038 0.00000 -0.09043 3.06205 D33 -0.92998 -0.00314 -0.17137 0.00000 -0.17140 -1.10137 D34 1.06971 -0.00196 -0.17764 0.00000 -0.17766 0.89205 D35 -0.14276 0.00149 0.05503 0.00000 0.05503 -0.08773 D36 2.05797 -0.00188 -0.02595 0.00000 -0.02594 2.03203 D37 -2.22553 -0.00070 -0.03223 0.00000 -0.03220 -2.25773 D38 0.45887 0.00040 -0.01938 0.00000 -0.01939 0.43948 D39 -1.68560 0.00137 -0.00622 0.00000 -0.00622 -1.69183 D40 2.61597 -0.00251 -0.05336 0.00000 -0.05335 2.56262 D41 -2.75381 0.00227 0.05935 0.00000 0.05936 -2.69446 D42 1.38490 0.00324 0.07252 0.00000 0.07253 1.45742 D43 -0.59671 -0.00064 0.02538 0.00000 0.02540 -0.57132 Item Value Threshold Converged? Maximum Force 0.131567 0.000450 NO RMS Force 0.019047 0.000300 NO Maximum Displacement 0.197594 0.001800 NO RMS Displacement 0.075078 0.001200 NO Predicted change in Energy=-3.294740D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.648808 -1.253088 -0.227632 2 1 0 0.748860 -1.259863 -1.332490 3 1 0 1.110467 -2.190156 0.131245 4 6 0 -0.836579 -1.233839 0.154392 5 1 0 -0.944446 -1.521893 1.218043 6 1 0 -1.365636 -2.014331 -0.425714 7 6 0 -0.608647 1.302191 -0.166606 8 1 0 -1.105238 2.240646 -0.414069 9 6 0 0.709314 1.239510 0.050811 10 1 0 1.344357 2.122274 0.018566 11 6 0 1.414554 -0.050623 0.345137 12 1 0 1.537894 -0.163787 1.441689 13 6 0 -1.527524 0.120453 -0.085221 14 1 0 -2.248165 0.303722 0.747343 15 1 0 -2.143670 0.071706 -1.004315 16 1 0 2.439393 -0.030585 -0.077918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109400 0.000000 3 H 1.104544 1.771644 0.000000 4 C 1.533847 2.173732 2.169347 0.000000 5 H 2.168107 3.072647 2.418754 1.107233 0.000000 6 H 2.162571 2.421272 2.544053 1.107064 1.766871 7 C 2.848574 3.125098 3.903916 2.566407 3.163142 8 H 3.913773 4.066294 4.983846 3.530917 4.104430 9 C 2.508832 2.856913 3.453984 2.918557 3.423843 10 H 3.455065 3.690369 4.320237 4.004801 4.467361 11 C 1.536344 2.172520 2.171593 2.550290 2.914014 12 H 2.182586 3.085454 2.450741 2.905214 2.838394 13 C 2.577463 2.939877 3.513512 1.539132 2.176184 14 H 3.430261 3.968963 4.228406 2.169853 2.292186 15 H 3.186887 3.201172 4.122490 2.180719 2.986063 16 H 2.173275 2.437823 2.544315 3.497682 3.918403 6 7 8 9 10 6 H 0.000000 7 C 3.411669 0.000000 8 H 4.262953 1.090201 0.000000 9 C 3.888441 1.337244 2.123908 0.000000 10 H 4.965173 2.126276 2.490322 1.087930 0.000000 11 C 3.489959 2.487032 3.489364 1.499479 2.198422 12 H 3.916911 3.056688 4.026324 2.142506 2.699779 13 C 2.167820 1.499154 2.186707 2.504843 3.502251 14 H 2.743773 2.126091 2.531173 3.179236 4.092000 15 H 2.300362 2.138258 2.476092 3.258308 4.173422 16 H 4.305167 3.327868 4.223257 2.150090 2.417274 11 12 13 14 15 11 C 0.000000 12 H 1.109254 0.000000 13 C 2.978304 3.436427 0.000000 14 H 3.701735 3.877490 1.116277 0.000000 15 H 3.807485 4.426320 1.107586 1.770044 0.000000 16 H 1.108907 1.771906 3.969798 4.771376 4.676873 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.604117 -1.242165 -0.323499 2 1 0 0.615433 -1.226414 -1.432730 3 1 0 1.044553 -2.209388 -0.022643 4 6 0 -0.843235 -1.159504 0.177526 5 1 0 -0.880625 -1.468231 1.240189 6 1 0 -1.455848 -1.898439 -0.374082 7 6 0 -0.512718 1.369464 -0.107993 8 1 0 -0.978991 2.337021 -0.294975 9 6 0 0.813459 1.236776 0.000949 10 1 0 1.488052 2.087826 -0.064091 11 6 0 1.473266 -0.093334 0.210467 12 1 0 1.677574 -0.239603 1.290887 13 6 0 -1.481189 0.232607 0.022712 14 1 0 -2.123003 0.430310 0.914375 15 1 0 -2.170217 0.236999 -0.844448 16 1 0 2.460867 -0.113138 -0.293445 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6736921 4.5237069 2.5159619 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.1666653318 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000069 0.000021 -0.003566 Ang= 0.41 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996698 -0.002750 -0.001072 0.081149 Ang= -9.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.441044286467E-02 A.U. after 7 cycles NFock= 6 Conv=0.76D-08 -V/T= 0.9998 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 0.000172214 0.000518394 -0.001175074 2 1 -0.000356119 0.000611109 0.000979882 3 1 0.000304655 -0.000904962 -0.000343630 4 6 -0.000020660 -0.000308876 -0.000043204 5 1 0.000398943 0.001008914 0.000032117 6 1 -0.000282138 -0.000538115 0.000618405 7 6 0.001119379 0.000006208 0.000683674 8 1 0.000517294 -0.000144632 0.000776592 9 6 -0.001061169 -0.000389420 -0.000665968 10 1 -0.000425358 -0.000121371 -0.000284583 11 6 0.000074057 -0.000166968 -0.000737664 12 1 -0.000468464 0.000340171 0.000096348 13 6 -0.001014764 0.000566842 0.002472457 14 1 0.000686549 -0.000403920 -0.001979196 15 1 0.000589542 -0.000101093 -0.001012777 16 1 -0.000233961 0.000027720 0.000582621 ------------------------------------------------------------------- Cartesian Forces: Max 0.002472457 RMS 0.000729199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001985698 RMS 0.000416491 Search for a local minimum. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 11 13 ITU= 0 0 1 1 0 0 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00007 0.00909 0.01193 0.01413 0.02245 Eigenvalues --- 0.02828 0.03547 0.04113 0.04746 0.04766 Eigenvalues --- 0.05226 0.05380 0.05751 0.07813 0.08329 Eigenvalues --- 0.08519 0.09469 0.09834 0.09990 0.11894 Eigenvalues --- 0.12483 0.15626 0.16060 0.19355 0.19775 Eigenvalues --- 0.20759 0.26900 0.27695 0.28319 0.30809 Eigenvalues --- 0.32673 0.35125 0.36285 0.36935 0.37227 Eigenvalues --- 0.37231 0.37236 0.37269 0.37368 0.37633 Eigenvalues --- 0.38975 0.75739 RFO step: Lambda=-1.38751781D-03 EMin= 6.65524375D-05 Quartic linear search produced a step of -0.00677. Iteration 1 RMS(Cart)= 0.09226344 RMS(Int)= 0.01245370 Iteration 2 RMS(Cart)= 0.01299877 RMS(Int)= 0.00159922 Iteration 3 RMS(Cart)= 0.00013145 RMS(Int)= 0.00159472 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00159472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09646 -0.00101 0.00001 -0.00119 -0.00119 2.09528 R2 2.08729 0.00078 -0.00001 -0.00152 -0.00153 2.08576 R3 2.89855 -0.00002 -0.00002 0.00045 -0.00052 2.89803 R4 2.90327 -0.00034 -0.00001 0.00347 0.00396 2.90723 R5 2.09237 -0.00027 0.00000 -0.00187 -0.00187 2.09050 R6 2.09205 0.00019 0.00000 -0.00132 -0.00133 2.09072 R7 2.90854 -0.00011 -0.00001 -0.00065 -0.00228 2.90626 R8 2.06018 -0.00054 0.00000 -0.00036 -0.00036 2.05982 R9 2.52702 -0.00198 -0.00004 0.00260 0.00361 2.53063 R10 2.83299 -0.00028 -0.00002 0.00224 0.00174 2.83474 R11 2.05589 -0.00034 0.00000 0.00102 0.00102 2.05691 R12 2.83360 -0.00060 -0.00002 0.00414 0.00576 2.83937 R13 2.09619 0.00001 -0.00001 -0.00157 -0.00158 2.09461 R14 2.09553 -0.00044 0.00001 0.00042 0.00042 2.09595 R15 2.10946 -0.00199 0.00002 -0.00152 -0.00150 2.10796 R16 2.09303 0.00052 -0.00001 -0.00140 -0.00141 2.09163 A1 1.85532 -0.00004 0.00000 0.00596 0.00528 1.86060 A2 1.91289 0.00004 0.00000 -0.00050 0.00023 1.91312 A3 1.90828 0.00003 0.00000 0.00400 0.00469 1.91297 A4 1.91185 0.00006 0.00000 0.00884 0.01047 1.92232 A5 1.91193 0.00023 0.00000 0.00654 0.00818 1.92011 A6 1.96059 -0.00032 0.00000 -0.02319 -0.02726 1.93333 A7 1.90746 0.00023 0.00000 0.00416 0.00604 1.91350 A8 1.90016 -0.00002 0.00000 0.00826 0.01065 1.91081 A9 1.98997 -0.00019 -0.00001 -0.03056 -0.03785 1.95211 A10 1.84773 0.00002 0.00000 0.00851 0.00729 1.85503 A11 1.91212 -0.00025 0.00001 0.00653 0.00825 1.92037 A12 1.90100 0.00023 0.00000 0.00596 0.00848 1.90948 A13 2.12491 -0.00053 0.00000 -0.00179 -0.00004 2.12487 A14 1.99509 0.00034 -0.00001 -0.00032 0.00140 1.99650 A15 2.16315 0.00019 0.00000 0.00242 -0.00191 2.16124 A16 2.13229 -0.00047 0.00000 -0.00366 -0.00274 2.12955 A17 2.13623 0.00026 0.00000 0.00778 0.00589 2.14212 A18 2.01464 0.00021 0.00000 -0.00418 -0.00326 2.01138 A19 1.94530 0.00009 0.00000 0.00094 -0.00073 1.94457 A20 1.92209 0.00012 -0.00001 -0.00301 -0.00259 1.91951 A21 1.90980 0.00011 -0.00001 0.00238 0.00288 1.91268 A22 1.91146 -0.00030 0.00001 -0.00139 -0.00126 1.91019 A23 1.92222 -0.00003 0.00000 -0.00027 0.00064 1.92286 A24 1.85065 0.00000 0.00000 0.00135 0.00114 1.85179 A25 2.01186 -0.00011 0.00000 -0.01454 -0.02172 1.99013 A26 1.89459 0.00010 -0.00001 -0.00474 -0.00268 1.89190 A27 1.91792 -0.00008 0.00001 0.01013 0.01210 1.93001 A28 1.88259 0.00005 -0.00001 0.00664 0.00900 1.89159 A29 1.90775 -0.00001 0.00000 -0.00001 0.00211 1.90987 A30 1.84108 0.00006 0.00000 0.00397 0.00305 1.84413 D1 2.85574 0.00043 0.00000 0.17952 0.18054 3.03628 D2 0.84515 0.00029 0.00000 0.16261 0.16249 1.00764 D3 -1.28122 0.00014 0.00001 0.16961 0.16942 -1.11180 D4 0.82648 0.00041 0.00000 0.16757 0.16795 0.99443 D5 -1.18410 0.00027 -0.00001 0.15066 0.14989 -1.03421 D6 2.97271 0.00012 0.00000 0.15766 0.15682 3.12954 D7 -1.30244 0.00028 0.00000 0.16865 0.16866 -1.13378 D8 2.97016 0.00015 0.00000 0.15175 0.15060 3.12076 D9 0.84379 0.00000 0.00001 0.15874 0.15753 1.00133 D10 1.25955 -0.00012 -0.00001 -0.01522 -0.01514 1.24441 D11 -2.89848 -0.00036 0.00000 -0.01843 -0.01900 -2.91748 D12 -0.87078 -0.00022 0.00000 -0.01713 -0.01744 -0.88821 D13 -2.99695 -0.00002 0.00000 -0.00210 -0.00135 -2.99831 D14 -0.87180 -0.00025 0.00000 -0.00530 -0.00522 -0.87702 D15 1.15590 -0.00012 0.00000 -0.00401 -0.00365 1.15225 D16 -0.86807 0.00001 0.00000 -0.00187 -0.00073 -0.86880 D17 1.25708 -0.00022 0.00000 -0.00508 -0.00459 1.25249 D18 -2.99840 -0.00009 0.00000 -0.00378 -0.00302 -3.00142 D19 -0.36721 -0.00027 -0.00001 -0.23523 -0.23424 -0.60145 D20 -2.48047 -0.00034 0.00000 -0.23044 -0.22940 -2.70987 D21 1.79746 -0.00043 0.00000 -0.23798 -0.23809 1.55937 D22 1.77648 -0.00030 -0.00001 -0.24654 -0.24676 1.52972 D23 -0.33678 -0.00037 0.00000 -0.24175 -0.24192 -0.57870 D24 -2.34203 -0.00046 0.00000 -0.24929 -0.25061 -2.59264 D25 -2.49311 -0.00029 0.00000 -0.22949 -0.22854 -2.72165 D26 1.67681 -0.00036 0.00001 -0.22470 -0.22370 1.45311 D27 -0.32844 -0.00045 0.00001 -0.23224 -0.23239 -0.56083 D28 0.02979 -0.00005 0.00001 0.02448 0.02437 0.05416 D29 -3.10364 -0.00012 0.00002 0.03512 0.03477 -3.06886 D30 -3.10303 -0.00003 -0.00001 -0.02263 -0.02288 -3.12591 D31 0.04673 -0.00010 0.00000 -0.01199 -0.01248 0.03425 D32 3.06205 0.00025 -0.00001 0.12981 0.12938 -3.09176 D33 -1.10137 0.00035 -0.00003 0.11898 0.11821 -0.98316 D34 0.89205 0.00044 -0.00003 0.12716 0.12773 1.01977 D35 -0.08773 0.00023 0.00001 0.17376 0.17349 0.08576 D36 2.03203 0.00032 0.00000 0.16294 0.16233 2.19436 D37 -2.25773 0.00042 -0.00001 0.17112 0.17184 -2.08589 D38 0.43948 0.00011 0.00000 -0.07332 -0.07341 0.36607 D39 -1.69183 0.00010 0.00000 -0.06919 -0.06881 -1.76063 D40 2.56262 0.00029 -0.00001 -0.06986 -0.06981 2.49281 D41 -2.69446 0.00005 0.00001 -0.06335 -0.06366 -2.75812 D42 1.45742 0.00005 0.00001 -0.05921 -0.05905 1.39837 D43 -0.57132 0.00024 0.00000 -0.05988 -0.06006 -0.63138 Item Value Threshold Converged? Maximum Force 0.001986 0.000450 NO RMS Force 0.000416 0.000300 NO Maximum Displacement 0.389395 0.001800 NO RMS Displacement 0.100559 0.001200 NO Predicted change in Energy=-1.318683D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627256 -1.252273 -0.255146 2 1 0 0.655451 -1.214649 -1.362921 3 1 0 1.100427 -2.204684 0.040246 4 6 0 -0.828970 -1.215090 0.224301 5 1 0 -0.863365 -1.361734 1.320243 6 1 0 -1.385330 -2.062087 -0.219655 7 6 0 -0.616577 1.300683 -0.121891 8 1 0 -1.112388 2.246537 -0.340186 9 6 0 0.700729 1.232542 0.109169 10 1 0 1.328101 2.121522 0.138871 11 6 0 1.422078 -0.068214 0.321963 12 1 0 1.595536 -0.220933 1.406022 13 6 0 -1.522043 0.105097 -0.152490 14 1 0 -2.359612 0.279793 0.563236 15 1 0 -1.993638 0.025898 -1.150700 16 1 0 2.426089 -0.030070 -0.147801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108772 0.000000 3 H 1.103736 1.773992 0.000000 4 C 1.533573 2.173196 2.176176 0.000000 5 H 2.171586 3.086715 2.491071 1.106245 0.000000 6 H 2.169692 2.487970 2.503371 1.106362 1.770375 7 C 2.842967 3.079790 3.906659 2.548347 3.037947 8 H 3.908358 4.018837 4.985443 3.518783 3.979781 9 C 2.512455 2.856194 3.461074 2.888622 3.262417 10 H 3.468273 3.719929 4.333314 3.974069 4.281499 11 C 1.538438 2.177353 2.178836 2.528256 2.809450 12 H 2.181904 3.088410 2.458809 2.874550 2.712007 13 C 2.544107 2.819283 3.499940 1.537926 2.180457 14 H 3.455192 3.877375 4.291620 2.166198 2.346577 15 H 3.050381 2.932860 3.995883 2.187950 3.050999 16 H 2.177406 2.452530 2.553759 3.483983 3.840441 6 7 8 9 10 6 H 0.000000 7 C 3.450907 0.000000 8 H 4.318943 1.090010 0.000000 9 C 3.913355 1.339152 2.125441 0.000000 10 H 4.999383 2.126862 2.490202 1.088467 0.000000 11 C 3.485745 2.495395 3.495716 1.502528 2.199385 12 H 3.862413 3.089219 4.058386 2.143617 2.676618 13 C 2.172530 1.500078 2.188336 2.506056 3.503453 14 H 2.654533 2.133023 2.497963 3.237220 4.143823 15 H 2.365706 2.140052 2.522850 3.209809 4.133833 16 H 4.319857 3.321052 4.211979 2.153390 2.432510 11 12 13 14 15 11 C 0.000000 12 H 1.108420 0.000000 13 C 2.987138 3.500651 0.000000 14 H 3.805325 4.074826 1.115483 0.000000 15 H 3.720847 4.413606 1.106840 1.770868 0.000000 16 H 1.109131 1.772177 3.950448 4.848146 4.532430 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.631141 -1.215681 -0.345489 2 1 0 0.563331 -1.167007 -1.451115 3 1 0 1.119448 -2.174947 -0.101359 4 6 0 -0.777524 -1.171301 0.259109 5 1 0 -0.717917 -1.328815 1.352459 6 1 0 -1.378080 -2.009084 -0.142748 7 6 0 -0.572991 1.346019 -0.080504 8 1 0 -1.077214 2.298131 -0.245925 9 6 0 0.758729 1.264597 0.034470 10 1 0 1.394420 2.147991 0.017882 11 6 0 1.483900 -0.044201 0.171451 12 1 0 1.749478 -0.209392 1.234830 13 6 0 -1.488598 0.158363 -0.043517 14 1 0 -2.259184 0.332702 0.743951 15 1 0 -2.045837 0.093255 -0.997635 16 1 0 2.443610 -0.009607 -0.383465 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6998581 4.5316227 2.5391218 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.3441580134 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999782 0.002839 -0.003223 -0.020455 Ang= 2.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.549046616166E-02 A.U. after 13 cycles NFock= 12 Conv=0.28D-08 -V/T= 0.9997 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 0.000688350 0.000995947 0.000285850 2 1 0.000178346 0.000080037 0.000950118 3 1 0.000277166 -0.000502185 -0.000210596 4 6 -0.000167675 -0.000760968 -0.002520837 5 1 0.000065727 0.000776117 -0.000004733 6 1 -0.000311272 -0.000239175 0.000778088 7 6 0.003515064 -0.000316967 -0.001739092 8 1 0.000357040 -0.000037571 0.002157423 9 6 -0.001920664 -0.001067280 -0.001518192 10 1 -0.000580971 -0.000354725 0.000095127 11 6 -0.000627155 0.000428284 -0.001410999 12 1 -0.000094202 0.000340211 0.000397843 13 6 -0.002281173 0.000997409 0.005250157 14 1 0.000580530 -0.000131706 -0.002024724 15 1 0.000994325 -0.000451781 -0.001042452 16 1 -0.000673437 0.000244353 0.000557019 ------------------------------------------------------------------- Cartesian Forces: Max 0.005250157 RMS 0.001316792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003442324 RMS 0.000606156 Search for a local minimum. Step number 14 out of a maximum of 99 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 13 14 DE= -1.08D-03 DEPred=-1.32D-03 R= 8.19D-01 TightC=F SS= 1.41D+00 RLast= 9.53D-01 DXNew= 5.0454D+00 2.8584D+00 Trust test= 8.19D-01 RLast= 9.53D-01 DXMaxT set to 3.00D+00 ITU= 1 0 0 1 1 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00077 0.00860 0.01004 0.01411 0.02336 Eigenvalues --- 0.02891 0.03654 0.04175 0.04793 0.05035 Eigenvalues --- 0.05282 0.05753 0.05804 0.07585 0.08084 Eigenvalues --- 0.08157 0.09248 0.09556 0.09832 0.11779 Eigenvalues --- 0.12275 0.15206 0.16050 0.18640 0.19088 Eigenvalues --- 0.20595 0.26383 0.27143 0.28397 0.30555 Eigenvalues --- 0.32228 0.33303 0.36275 0.36796 0.37225 Eigenvalues --- 0.37231 0.37237 0.37270 0.37291 0.37402 Eigenvalues --- 0.38927 0.73147 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-9.49288556D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.72498 -0.72498 Iteration 1 RMS(Cart)= 0.09327261 RMS(Int)= 0.02125111 Iteration 2 RMS(Cart)= 0.01998215 RMS(Int)= 0.00291394 Iteration 3 RMS(Cart)= 0.00033038 RMS(Int)= 0.00289695 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00289695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09528 -0.00094 -0.00086 -0.00673 -0.00759 2.08768 R2 2.08576 0.00050 -0.00111 0.00536 0.00426 2.09002 R3 2.89803 0.00035 -0.00037 0.00774 0.00606 2.90409 R4 2.90723 -0.00096 0.00287 -0.00476 -0.00076 2.90646 R5 2.09050 -0.00011 -0.00135 0.00059 -0.00076 2.08974 R6 2.09072 0.00003 -0.00096 0.00138 0.00042 2.09114 R7 2.90626 -0.00012 -0.00165 -0.00086 -0.00554 2.90072 R8 2.05982 -0.00063 -0.00026 -0.00132 -0.00158 2.05824 R9 2.53063 -0.00344 0.00261 -0.00305 0.00120 2.53183 R10 2.83474 0.00016 0.00126 0.00561 0.00559 2.84033 R11 2.05691 -0.00062 0.00074 -0.00160 -0.00086 2.05604 R12 2.83937 -0.00169 0.00418 -0.00961 -0.00235 2.83702 R13 2.09461 0.00033 -0.00114 0.00463 0.00349 2.09810 R14 2.09595 -0.00084 0.00031 -0.00463 -0.00432 2.09163 R15 2.10796 -0.00176 -0.00109 -0.01167 -0.01275 2.09520 R16 2.09163 0.00055 -0.00102 0.00588 0.00486 2.09648 A1 1.86060 -0.00014 0.00383 -0.00211 0.00059 1.86119 A2 1.91312 0.00017 0.00017 0.00272 0.00381 1.91693 A3 1.91297 -0.00019 0.00340 -0.00301 0.00127 1.91424 A4 1.92232 0.00018 0.00759 0.00606 0.01635 1.93867 A5 1.92011 0.00026 0.00593 0.00089 0.00970 1.92981 A6 1.93333 -0.00028 -0.01976 -0.00445 -0.03062 1.90271 A7 1.91350 0.00007 0.00438 -0.00295 0.00416 1.91766 A8 1.91081 0.00028 0.00772 0.01254 0.02483 1.93563 A9 1.95211 -0.00002 -0.02744 -0.00381 -0.04411 1.90800 A10 1.85503 -0.00005 0.00529 -0.00223 0.00084 1.85587 A11 1.92037 -0.00062 0.00598 -0.00926 -0.00061 1.91976 A12 1.90948 0.00034 0.00615 0.00596 0.01702 1.92650 A13 2.12487 -0.00075 -0.00003 -0.00666 -0.00314 2.12173 A14 1.99650 0.00031 0.00102 0.00413 0.00847 2.00497 A15 2.16124 0.00045 -0.00138 0.00200 -0.00797 2.15327 A16 2.12955 -0.00058 -0.00198 -0.00386 -0.00404 2.12551 A17 2.14212 0.00066 0.00427 0.00376 0.00438 2.14650 A18 2.01138 -0.00007 -0.00236 0.00029 -0.00026 2.01113 A19 1.94457 0.00015 -0.00053 0.00522 0.00210 1.94667 A20 1.91951 0.00026 -0.00187 -0.00118 -0.00244 1.91707 A21 1.91268 0.00013 0.00209 0.00582 0.00873 1.92141 A22 1.91019 -0.00040 -0.00092 -0.00802 -0.00888 1.90132 A23 1.92286 -0.00012 0.00046 -0.00116 0.00079 1.92365 A24 1.85179 -0.00002 0.00083 -0.00105 -0.00057 1.85123 A25 1.99013 -0.00059 -0.01575 -0.01297 -0.04182 1.94832 A26 1.89190 0.00054 -0.00195 0.01570 0.01843 1.91033 A27 1.93001 -0.00025 0.00877 -0.01057 0.00058 1.93060 A28 1.89159 0.00042 0.00652 0.01859 0.02985 1.92143 A29 1.90987 -0.00002 0.00153 -0.00892 -0.00421 1.90565 A30 1.84413 -0.00002 0.00221 0.00014 0.00063 1.84476 D1 3.03628 0.00038 0.13089 0.04028 0.17302 -3.07388 D2 1.00764 0.00024 0.11780 0.03748 0.15494 1.16258 D3 -1.11180 -0.00037 0.12282 0.02386 0.14623 -0.96557 D4 0.99443 0.00034 0.12176 0.03768 0.16019 1.15463 D5 -1.03421 0.00020 0.10867 0.03487 0.14212 -0.89210 D6 3.12954 -0.00041 0.11369 0.02126 0.13340 -3.02024 D7 -1.13378 0.00008 0.12227 0.03544 0.15769 -0.97609 D8 3.12076 -0.00006 0.10918 0.03263 0.13961 -3.02282 D9 1.00133 -0.00068 0.11421 0.01902 0.13090 1.13222 D10 1.24441 0.00012 -0.01098 0.01244 0.00176 1.24617 D11 -2.91748 -0.00011 -0.01378 0.00498 -0.00972 -2.92720 D12 -0.88821 0.00008 -0.01264 0.00641 -0.00674 -0.89495 D13 -2.99831 -0.00001 -0.00098 0.00862 0.00896 -2.98935 D14 -0.87702 -0.00024 -0.00378 0.00116 -0.00251 -0.87953 D15 1.15225 -0.00004 -0.00265 0.00260 0.00047 1.15272 D16 -0.86880 0.00021 -0.00053 0.01389 0.01552 -0.85328 D17 1.25249 -0.00002 -0.00333 0.00643 0.00405 1.25654 D18 -3.00142 0.00017 -0.00219 0.00787 0.00702 -2.99440 D19 -0.60145 0.00059 -0.16982 -0.06061 -0.22824 -0.82969 D20 -2.70987 0.00006 -0.16631 -0.08711 -0.25152 -2.96139 D21 1.55937 -0.00008 -0.17261 -0.09051 -0.26334 1.29603 D22 1.52972 0.00023 -0.17890 -0.07347 -0.25237 1.27735 D23 -0.57870 -0.00030 -0.17539 -0.09997 -0.27565 -0.85436 D24 -2.59264 -0.00044 -0.18169 -0.10337 -0.28748 -2.88012 D25 -2.72165 0.00001 -0.16569 -0.07802 -0.24167 -2.96332 D26 1.45311 -0.00052 -0.16217 -0.10452 -0.26495 1.18816 D27 -0.56083 -0.00066 -0.16847 -0.10792 -0.27677 -0.83760 D28 0.05416 -0.00034 0.01767 -0.01806 -0.00108 0.05308 D29 -3.06886 -0.00080 0.02521 -0.03145 -0.00774 -3.07660 D30 -3.12591 0.00037 -0.01659 -0.03599 -0.05313 3.10415 D31 0.03425 -0.00009 -0.00905 -0.04939 -0.05979 -0.02554 D32 -3.09176 0.00041 0.09380 0.06233 0.15449 -2.93727 D33 -0.98316 0.00100 0.08570 0.08721 0.17120 -0.81196 D34 1.01977 0.00120 0.09260 0.09273 0.18608 1.20586 D35 0.08576 -0.00023 0.12578 0.07929 0.20357 0.28933 D36 2.19436 0.00037 0.11768 0.10417 0.22028 2.41464 D37 -2.08589 0.00056 0.12458 0.10969 0.23516 -1.85073 D38 0.36607 0.00032 -0.05322 0.00261 -0.05068 0.31539 D39 -1.76063 0.00017 -0.04988 0.00611 -0.04297 -1.80360 D40 2.49281 0.00050 -0.05061 0.01273 -0.03758 2.45523 D41 -2.75812 -0.00010 -0.04615 -0.00990 -0.05690 -2.81502 D42 1.39837 -0.00025 -0.04281 -0.00640 -0.04919 1.34918 D43 -0.63138 0.00008 -0.04354 0.00022 -0.04380 -0.67518 Item Value Threshold Converged? Maximum Force 0.003442 0.000450 NO RMS Force 0.000606 0.000300 NO Maximum Displacement 0.429999 0.001800 NO RMS Displacement 0.107607 0.001200 NO Predicted change in Energy=-5.064077D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.601994 -1.254851 -0.279690 2 1 0 0.568741 -1.186712 -1.381840 3 1 0 1.082588 -2.220818 -0.036481 4 6 0 -0.823692 -1.187921 0.290073 5 1 0 -0.787118 -1.185815 1.395309 6 1 0 -1.407300 -2.082141 -0.000281 7 6 0 -0.630895 1.293912 -0.055719 8 1 0 -1.130456 2.249834 -0.207203 9 6 0 0.690019 1.218535 0.155320 10 1 0 1.309758 2.109449 0.232556 11 6 0 1.423628 -0.084668 0.286998 12 1 0 1.647071 -0.265617 1.359386 13 6 0 -1.512974 0.087350 -0.214685 14 1 0 -2.463966 0.235650 0.335690 15 1 0 -1.797149 -0.018472 -1.281848 16 1 0 2.403495 -0.025377 -0.224321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104755 0.000000 3 H 1.105989 1.772965 0.000000 4 C 1.536779 2.175813 2.192581 0.000000 5 H 2.177158 3.090454 2.572363 1.105843 0.000000 6 H 2.190831 2.572010 2.494009 1.106586 1.770790 7 C 2.840136 3.057976 3.910207 2.513213 2.877314 8 H 3.910174 4.009599 4.991336 3.487055 3.806523 9 C 2.512891 2.857058 3.466994 2.846140 3.082273 10 H 3.475894 3.744336 4.344559 3.927794 4.075248 11 C 1.538034 2.174937 2.187255 2.503523 2.707079 12 H 2.181133 3.086346 2.467771 2.845829 2.602562 13 C 2.505757 2.705369 3.477979 1.534995 2.177131 14 H 3.464160 3.764350 4.330218 2.172358 2.440323 15 H 2.879035 2.640495 3.833294 2.187731 3.090311 16 H 2.181761 2.460665 2.569054 3.468551 3.761626 6 7 8 9 10 6 H 0.000000 7 C 3.464622 0.000000 8 H 4.345741 1.089172 0.000000 9 C 3.913748 1.339788 2.123471 0.000000 10 H 5.000604 2.124697 2.483493 1.088012 0.000000 11 C 3.476577 2.497800 3.495351 1.501286 2.197744 12 H 3.804949 3.102223 4.061570 2.137389 2.650371 13 C 2.182619 1.503038 2.196068 2.503929 3.500961 14 H 2.569353 2.152503 2.475868 3.308507 4.214588 15 H 2.460310 2.141469 2.597028 3.127561 4.058859 16 H 4.336200 3.313077 4.203057 2.151150 2.441819 11 12 13 14 15 11 C 0.000000 12 H 1.110264 0.000000 13 C 2.984110 3.547981 0.000000 14 H 3.901073 4.266128 1.108735 0.000000 15 H 3.583164 4.347396 1.109410 1.767952 0.000000 16 H 1.106843 1.771447 3.918103 4.906519 4.331723 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.656637 -1.194687 -0.353523 2 1 0 0.525274 -1.139337 -1.449043 3 1 0 1.187353 -2.142505 -0.145698 4 6 0 -0.715372 -1.166343 0.338198 5 1 0 -0.582689 -1.151348 1.435949 6 1 0 -1.293066 -2.081418 0.107028 7 6 0 -0.633202 1.316493 -0.042611 8 1 0 -1.174486 2.254654 -0.157328 9 6 0 0.702815 1.284726 0.052683 10 1 0 1.298014 2.195363 0.068424 11 6 0 1.486556 0.006586 0.129929 12 1 0 1.808312 -0.155879 1.180055 13 6 0 -1.486600 0.081304 -0.114345 14 1 0 -2.390269 0.205619 0.515910 15 1 0 -1.859166 -0.044691 -1.151702 16 1 0 2.415717 0.091066 -0.465575 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7429837 4.5490533 2.5770207 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6605374198 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999783 0.005442 -0.001612 -0.020040 Ang= 2.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.552956137167E-02 A.U. after 13 cycles NFock= 12 Conv=0.20D-08 -V/T= 0.9997 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 0.000479328 -0.001131548 0.003662857 2 1 0.000290366 -0.000729309 -0.000863151 3 1 -0.000847854 0.001220361 0.000075556 4 6 -0.000157007 -0.003466217 -0.003851230 5 1 -0.000274857 -0.000187040 0.000242875 6 1 0.001005658 0.000912413 0.000006395 7 6 0.002625968 0.000539919 -0.005460001 8 1 -0.000282933 -0.000256198 0.002752017 9 6 -0.002972928 0.000411737 -0.001336552 10 1 -0.000272951 -0.000093926 0.000796625 11 6 0.000799657 0.000038861 -0.000002108 12 1 0.000362082 0.000079241 -0.000104780 13 6 -0.001607460 0.002253024 0.004386040 14 1 0.000008732 0.000565143 -0.000222744 15 1 0.000772695 -0.000128036 0.000058764 16 1 0.000071505 -0.000028425 -0.000140563 ------------------------------------------------------------------- Cartesian Forces: Max 0.005460001 RMS 0.001660290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001974665 RMS 0.000629635 Search for a local minimum. Step number 15 out of a maximum of 99 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 14 15 DE= -3.91D-05 DEPred=-5.06D-04 R= 7.72D-02 Trust test= 7.72D-02 RLast= 1.04D+00 DXMaxT set to 1.50D+00 ITU= -1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00200 0.00832 0.01021 0.01396 0.02412 Eigenvalues --- 0.02962 0.03764 0.04208 0.04725 0.04971 Eigenvalues --- 0.05265 0.05806 0.06182 0.07285 0.07723 Eigenvalues --- 0.07845 0.09077 0.09300 0.09640 0.11632 Eigenvalues --- 0.12017 0.15118 0.16040 0.17817 0.18199 Eigenvalues --- 0.20670 0.26539 0.27069 0.28561 0.30614 Eigenvalues --- 0.32342 0.33292 0.36245 0.36765 0.37231 Eigenvalues --- 0.37236 0.37250 0.37279 0.37315 0.37467 Eigenvalues --- 0.38881 0.72591 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-1.26624590D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.73533 -0.85562 1.12029 Iteration 1 RMS(Cart)= 0.11006780 RMS(Int)= 0.03967041 Iteration 2 RMS(Cart)= 0.03695897 RMS(Int)= 0.00306490 Iteration 3 RMS(Cart)= 0.00106204 RMS(Int)= 0.00290517 Iteration 4 RMS(Cart)= 0.00000056 RMS(Int)= 0.00290517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08768 0.00081 0.00334 -0.00001 0.00333 2.09101 R2 2.09002 -0.00142 0.00058 -0.00166 -0.00108 2.08894 R3 2.90409 -0.00074 -0.00102 -0.00230 -0.00223 2.90186 R4 2.90646 0.00036 -0.00423 0.00229 -0.00304 2.90343 R5 2.08974 0.00023 0.00229 -0.00037 0.00192 2.09166 R6 2.09114 -0.00127 0.00137 -0.00243 -0.00106 2.09009 R7 2.90072 0.00174 0.00402 0.00453 0.01155 2.91227 R8 2.05824 -0.00048 0.00082 -0.00122 -0.00040 2.05784 R9 2.53183 -0.00197 -0.00436 -0.00042 -0.00631 2.52552 R10 2.84033 -0.00028 -0.00344 -0.00171 -0.00387 2.83646 R11 2.05604 -0.00018 -0.00091 -0.00003 -0.00094 2.05510 R12 2.83702 0.00135 -0.00584 0.00653 -0.00230 2.83472 R13 2.09810 -0.00004 0.00084 -0.00103 -0.00019 2.09791 R14 2.09163 0.00013 0.00067 0.00033 0.00100 2.09263 R15 2.09520 -0.00004 0.00506 -0.00304 0.00202 2.09722 R16 2.09648 -0.00024 0.00029 -0.00012 0.00017 2.09666 A1 1.86119 -0.00010 -0.00607 0.00059 -0.00438 1.85681 A2 1.91693 -0.00001 -0.00127 -0.00305 -0.00537 1.91157 A3 1.91424 -0.00036 -0.00559 -0.00075 -0.00716 1.90709 A4 1.93867 -0.00018 -0.01605 -0.00092 -0.01962 1.91905 A5 1.92981 0.00049 -0.01173 0.00405 -0.01049 1.91931 A6 1.90271 0.00014 0.03864 0.00002 0.04504 1.94775 A7 1.91766 -0.00034 -0.00787 -0.00150 -0.01261 1.90505 A8 1.93563 -0.00010 -0.01850 -0.00233 -0.02513 1.91050 A9 1.90800 0.00050 0.05408 -0.00077 0.06635 1.97435 A10 1.85587 0.00009 -0.00839 0.00239 -0.00373 1.85214 A11 1.91976 -0.00079 -0.00909 -0.00164 -0.01337 1.90639 A12 1.92650 0.00061 -0.01401 0.00388 -0.01510 1.91140 A13 2.12173 0.00012 0.00087 0.00097 -0.00173 2.12000 A14 2.00497 0.00018 -0.00382 0.00233 -0.00503 1.99994 A15 2.15327 -0.00020 0.00425 -0.00286 0.00985 2.16313 A16 2.12551 -0.00047 0.00414 -0.00194 0.00031 2.12581 A17 2.14650 0.00082 -0.00775 0.00135 -0.00275 2.14374 A18 2.01113 -0.00034 0.00372 0.00066 0.00249 2.01362 A19 1.94667 -0.00023 0.00026 0.00032 0.00307 1.94973 A20 1.91707 0.00015 0.00354 -0.00205 0.00110 1.91817 A21 1.92141 0.00005 -0.00554 0.00105 -0.00544 1.91597 A22 1.90132 -0.00016 0.00376 -0.00313 0.00046 1.90177 A23 1.92365 0.00032 -0.00092 0.00408 0.00185 1.92551 A24 1.85123 -0.00012 -0.00113 -0.00038 -0.00120 1.85003 A25 1.94832 0.00039 0.03540 0.00180 0.05077 1.99909 A26 1.91033 0.00039 -0.00187 0.00050 -0.00600 1.90433 A27 1.93060 -0.00037 -0.01371 -0.00004 -0.01658 1.91402 A28 1.92143 0.00009 -0.01798 -0.00059 -0.02308 1.89835 A29 1.90565 -0.00072 -0.00125 -0.00414 -0.00941 1.89624 A30 1.84476 0.00021 -0.00358 0.00247 0.00079 1.84555 D1 -3.07388 -0.00023 -0.24805 0.00501 -0.24466 2.96465 D2 1.16258 -0.00007 -0.22304 0.00439 -0.21816 0.94442 D3 -0.96557 -0.00110 -0.22850 0.00156 -0.22669 -1.19226 D4 1.15463 0.00001 -0.23055 0.00674 -0.22441 0.93021 D5 -0.89210 0.00016 -0.20554 0.00613 -0.19792 -1.09002 D6 -3.02024 -0.00087 -0.21100 0.00330 -0.20645 3.05649 D7 -0.97609 -0.00058 -0.23068 0.00225 -0.22838 -1.20447 D8 -3.02282 -0.00043 -0.20567 0.00164 -0.20188 3.05848 D9 1.13222 -0.00146 -0.21113 -0.00119 -0.21041 0.92181 D10 1.24617 0.00038 0.01650 -0.00044 0.01588 1.26205 D11 -2.92720 0.00013 0.02386 -0.00555 0.01923 -2.90797 D12 -0.89495 0.00010 0.02132 -0.00660 0.01525 -0.87971 D13 -2.98935 0.00033 -0.00086 0.00226 0.00019 -2.98915 D14 -0.87953 0.00008 0.00651 -0.00286 0.00354 -0.87599 D15 1.15272 0.00005 0.00396 -0.00391 -0.00045 1.15227 D16 -0.85328 0.00052 -0.00330 0.00373 -0.00134 -0.85462 D17 1.25654 0.00027 0.00407 -0.00138 0.00200 1.25854 D18 -2.99440 0.00024 0.00153 -0.00243 -0.00198 -2.99638 D19 -0.82969 0.00132 0.32283 -0.00622 0.31587 -0.51382 D20 -2.96139 0.00067 0.32356 -0.00702 0.31523 -2.64616 D21 1.29603 0.00040 0.33643 -0.01029 0.32710 1.62314 D22 1.27735 0.00072 0.34324 -0.00957 0.33436 1.61171 D23 -0.85436 0.00007 0.34398 -0.01038 0.33372 -0.52063 D24 -2.88012 -0.00019 0.35684 -0.01365 0.34560 -2.53452 D25 -2.96332 0.00071 0.31999 -0.00532 0.31333 -2.64999 D26 1.18816 0.00007 0.32073 -0.00612 0.31269 1.50085 D27 -0.83760 -0.00020 0.33359 -0.00939 0.32457 -0.51303 D28 0.05308 -0.00070 -0.02702 -0.00495 -0.03126 0.02182 D29 -3.07660 -0.00152 -0.03691 -0.01187 -0.04746 -3.12406 D30 3.10415 0.00072 0.03969 0.00139 0.04174 -3.13730 D31 -0.02554 -0.00010 0.02981 -0.00554 0.02554 0.00000 D32 -2.93727 0.00040 -0.18583 0.01438 -0.17039 -3.10766 D33 -0.81196 0.00122 -0.17774 0.01583 -0.16010 -0.97207 D34 1.20586 0.00111 -0.19234 0.01611 -0.17690 1.02896 D35 0.28933 -0.00093 -0.24824 0.00848 -0.23896 0.05038 D36 2.41464 -0.00011 -0.24015 0.00992 -0.22867 2.18596 D37 -1.85073 -0.00022 -0.25475 0.01020 -0.24547 -2.09620 D38 0.31539 0.00019 0.09566 -0.00121 0.09485 0.41024 D39 -1.80360 0.00026 0.08846 0.00325 0.09118 -1.71241 D40 2.45523 0.00032 0.08816 0.00323 0.09133 2.54655 D41 -2.81502 -0.00057 0.08638 -0.00770 0.07963 -2.73539 D42 1.34918 -0.00050 0.07918 -0.00324 0.07596 1.42514 D43 -0.67518 -0.00044 0.07888 -0.00326 0.07610 -0.59908 Item Value Threshold Converged? Maximum Force 0.001975 0.000450 NO RMS Force 0.000630 0.000300 NO Maximum Displacement 0.559711 0.001800 NO RMS Displacement 0.139525 0.001200 NO Predicted change in Energy=-1.777042D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.638103 -1.258445 -0.240914 2 1 0 0.697641 -1.248702 -1.345784 3 1 0 1.107114 -2.203726 0.088364 4 6 0 -0.834221 -1.224636 0.194028 5 1 0 -0.895969 -1.418271 1.282068 6 1 0 -1.382463 -2.050555 -0.296468 7 6 0 -0.615421 1.305503 -0.122068 8 1 0 -1.110777 2.256207 -0.313438 9 6 0 0.704411 1.233855 0.075431 10 1 0 1.333213 2.121148 0.073113 11 6 0 1.421019 -0.061162 0.319589 12 1 0 1.574840 -0.188032 1.411700 13 6 0 -1.528439 0.114132 -0.123418 14 1 0 -2.340627 0.285872 0.613141 15 1 0 -2.027393 0.050704 -1.112365 16 1 0 2.432713 -0.031555 -0.129719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106516 0.000000 3 H 1.105419 1.771022 0.000000 4 C 1.535596 2.172143 2.176825 0.000000 5 H 2.167579 3.077980 2.460531 1.106860 0.000000 6 H 2.170993 2.463913 2.523797 1.106028 1.768682 7 C 2.856444 3.121790 3.914855 2.559178 3.077215 8 H 3.926400 4.076825 4.997148 3.528494 4.011680 9 C 2.513172 2.860593 3.461113 2.902694 3.324300 10 H 3.464598 3.711214 4.330807 3.988316 4.354115 11 C 1.536427 2.169561 2.177746 2.540777 2.852464 12 H 2.180458 3.081919 2.456219 2.891514 2.763185 13 C 2.567426 2.882174 3.516171 1.541107 2.173400 14 H 3.462247 3.927260 4.284904 2.174062 2.332081 15 H 3.094861 3.027994 4.043432 2.181012 3.028419 16 H 2.176752 2.443509 2.554036 3.493010 3.872500 6 7 8 9 10 6 H 0.000000 7 C 3.447012 0.000000 8 H 4.315356 1.088962 0.000000 9 C 3.909054 1.336449 2.119275 0.000000 10 H 4.991452 2.121450 2.478054 1.087514 0.000000 11 C 3.492381 2.491972 3.490117 1.500071 2.197940 12 H 3.890048 3.062733 4.020316 2.136592 2.680021 13 C 2.176493 1.500989 2.190670 2.505782 3.500828 14 H 2.684093 2.134599 2.500660 3.234201 4.142097 15 H 2.344549 2.132809 2.518475 3.205224 4.121380 16 H 4.319692 3.328498 4.221839 2.151831 2.425731 11 12 13 14 15 11 C 0.000000 12 H 1.110164 0.000000 13 C 2.987690 3.475375 0.000000 14 H 3.789009 4.024072 1.109802 0.000000 15 H 3.735580 4.404995 1.109502 1.769404 0.000000 16 H 1.107375 1.770990 3.963835 4.841216 4.567812 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.660443 -1.214257 -0.326955 2 1 0 0.632411 -1.191986 -1.432892 3 1 0 1.156930 -2.161272 -0.046571 4 6 0 -0.772982 -1.191138 0.223331 5 1 0 -0.747917 -1.397110 1.310569 6 1 0 -1.355740 -2.013721 -0.231695 7 6 0 -0.587654 1.343210 -0.080191 8 1 0 -1.099516 2.294009 -0.220963 9 6 0 0.743876 1.274614 0.011564 10 1 0 1.367790 2.164368 -0.030316 11 6 0 1.481531 -0.020183 0.183546 12 1 0 1.721605 -0.158583 1.258568 13 6 0 -1.494246 0.148310 -0.022975 14 1 0 -2.246182 0.308617 0.777372 15 1 0 -2.069628 0.093906 -0.970060 16 1 0 2.454438 0.018441 -0.343937 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6804518 4.5281188 2.5207669 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2299310596 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999877 -0.005795 0.004290 0.013910 Ang= -1.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.538346535842E-02 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9997 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 -0.001036862 0.000762846 -0.000683680 2 1 -0.000126915 0.000094124 -0.000450304 3 1 -0.000190211 0.000040923 -0.000156149 4 6 0.000483524 0.001315072 0.001039585 5 1 0.000159169 0.000317811 0.000221286 6 1 -0.000173918 0.000113813 0.000330622 7 6 0.000112310 -0.001270831 -0.000143255 8 1 -0.000308287 0.000070568 0.000624688 9 6 -0.000006846 -0.000498077 -0.000046106 10 1 0.000181607 0.000114915 0.000068132 11 6 -0.000486078 -0.000160655 0.000330587 12 1 -0.000038156 0.000165472 0.000070002 13 6 0.001300997 -0.000560074 -0.000616028 14 1 -0.000291591 -0.000328045 -0.000211010 15 1 0.000413501 -0.000130864 -0.000389590 16 1 0.000007755 -0.000046997 0.000011222 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315072 RMS 0.000491511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001893452 RMS 0.000348147 Search for a local minimum. Step number 16 out of a maximum of 99 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 14 15 16 DE= 1.46D-04 DEPred=-1.78D-04 R=-8.22D-01 Trust test=-8.22D-01 RLast= 1.30D+00 DXMaxT set to 7.50D-01 ITU= -1 -1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00180 0.00835 0.01022 0.01399 0.02055 Eigenvalues --- 0.02866 0.03520 0.04085 0.04367 0.04780 Eigenvalues --- 0.05184 0.05385 0.05778 0.07576 0.08255 Eigenvalues --- 0.08346 0.09306 0.09737 0.09875 0.11806 Eigenvalues --- 0.12371 0.15462 0.16052 0.18957 0.19328 Eigenvalues --- 0.20547 0.27237 0.27534 0.28682 0.31325 Eigenvalues --- 0.32259 0.33403 0.36284 0.36873 0.37223 Eigenvalues --- 0.37233 0.37241 0.37266 0.37311 0.37440 Eigenvalues --- 0.39116 0.71767 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-5.32698971D-05. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.02804 0.58891 0.00000 0.38305 Iteration 1 RMS(Cart)= 0.04814533 RMS(Int)= 0.00219443 Iteration 2 RMS(Cart)= 0.00163326 RMS(Int)= 0.00175168 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00175168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09101 0.00044 0.00013 -0.00060 -0.00047 2.09054 R2 2.08894 -0.00016 0.00000 -0.00019 -0.00019 2.08875 R3 2.90186 -0.00102 0.00005 -0.00124 -0.00022 2.90164 R4 2.90343 -0.00040 0.00173 -0.00022 0.00091 2.90434 R5 2.09166 0.00015 -0.00086 0.00107 0.00020 2.09187 R6 2.09009 -0.00015 0.00137 -0.00232 -0.00095 2.08914 R7 2.91227 -0.00189 -0.00823 0.00304 -0.00343 2.90884 R8 2.05784 0.00009 0.00113 -0.00127 -0.00014 2.05770 R9 2.52552 -0.00039 0.00429 -0.00197 0.00124 2.52676 R10 2.83646 -0.00106 0.00095 -0.00133 0.00021 2.83666 R11 2.05510 0.00020 0.00086 -0.00032 0.00054 2.05564 R12 2.83472 -0.00086 0.00092 0.00127 0.00040 2.83513 R13 2.09791 0.00004 -0.00055 0.00142 0.00088 2.09878 R14 2.09263 0.00000 0.00052 -0.00100 -0.00048 2.09216 R15 2.09722 0.00002 0.00350 -0.00619 -0.00269 2.09453 R16 2.09666 0.00017 -0.00149 0.00276 0.00127 2.09793 A1 1.85681 0.00001 0.00201 -0.00178 0.00100 1.85781 A2 1.91157 0.00002 0.00366 -0.00211 0.00091 1.91248 A3 1.90709 0.00027 0.00467 -0.00163 0.00225 1.90933 A4 1.91905 -0.00016 0.00880 -0.00228 0.00473 1.92379 A5 1.91931 -0.00012 0.00335 0.00184 0.00344 1.92275 A6 1.94775 -0.00002 -0.02160 0.00557 -0.01173 1.93602 A7 1.90505 0.00026 0.00835 -0.00336 0.00306 1.90810 A8 1.91050 -0.00001 0.01084 -0.00104 0.00710 1.91760 A9 1.97435 -0.00016 -0.03309 0.00737 -0.01765 1.95670 A10 1.85214 0.00000 0.00051 0.00029 0.00225 1.85439 A11 1.90639 0.00016 0.01007 -0.00599 0.00219 1.90858 A12 1.91140 -0.00024 0.00490 0.00225 0.00423 1.91563 A13 2.12000 0.00010 0.00290 -0.00072 0.00034 2.12034 A14 1.99994 -0.00028 0.00110 0.00152 0.00081 2.00075 A15 2.16313 0.00018 -0.00579 -0.00049 -0.00135 2.16178 A16 2.12581 0.00027 0.00230 -0.00199 -0.00072 2.12509 A17 2.14374 -0.00035 -0.00126 0.00145 0.00233 2.14607 A18 2.01362 0.00008 -0.00108 0.00049 -0.00161 2.01201 A19 1.94973 -0.00020 -0.00350 0.00216 0.00028 1.95001 A20 1.91817 0.00008 0.00086 -0.00134 -0.00088 1.91729 A21 1.91597 0.00011 0.00084 0.00189 0.00224 1.91821 A22 1.90177 0.00004 0.00344 -0.00608 -0.00265 1.89912 A23 1.92551 0.00000 -0.00235 0.00435 0.00103 1.92653 A24 1.85003 -0.00002 0.00095 -0.00124 -0.00008 1.84994 A25 1.99909 0.00010 -0.02501 0.00348 -0.01371 1.98538 A26 1.90433 -0.00030 -0.00020 0.00575 0.00299 1.90733 A27 1.91402 -0.00005 0.01126 -0.00731 0.00214 1.91615 A28 1.89835 0.00005 0.00755 0.00446 0.00937 1.90772 A29 1.89624 0.00011 0.00996 -0.00885 -0.00106 1.89518 A30 1.84555 0.00009 -0.00217 0.00249 0.00141 1.84696 D1 2.96465 0.00004 0.10236 -0.02337 0.07782 3.04247 D2 0.94442 -0.00010 0.09046 -0.02127 0.06939 1.01380 D3 -1.19226 0.00032 0.09942 -0.02848 0.07099 -1.12127 D4 0.93021 0.00011 0.09243 -0.01867 0.07332 1.00353 D5 -1.09002 -0.00003 0.08052 -0.01657 0.06489 -1.02513 D6 3.05649 0.00039 0.08949 -0.02378 0.06649 3.12299 D7 -1.20447 0.00039 0.09697 -0.02321 0.07364 -1.13083 D8 3.05848 0.00024 0.08506 -0.02110 0.06521 3.12369 D9 0.92181 0.00067 0.09403 -0.02832 0.06682 0.98863 D10 1.26205 -0.00008 -0.01031 0.01064 0.00012 1.26217 D11 -2.90797 -0.00011 -0.00769 0.00346 -0.00365 -2.91162 D12 -0.87971 -0.00002 -0.00556 0.00228 -0.00297 -0.88267 D13 -2.98915 0.00002 -0.00310 0.00860 0.00461 -2.98454 D14 -0.87599 -0.00001 -0.00048 0.00142 0.00085 -0.87515 D15 1.15227 0.00008 0.00165 0.00024 0.00153 1.15380 D16 -0.85462 -0.00028 -0.00436 0.01077 0.00504 -0.84958 D17 1.25854 -0.00031 -0.00174 0.00360 0.00128 1.25982 D18 -2.99638 -0.00022 0.00039 0.00242 0.00196 -2.99442 D19 -0.51382 -0.00061 -0.12986 0.02357 -0.10734 -0.62116 D20 -2.64616 -0.00051 -0.12218 0.01099 -0.11221 -2.75837 D21 1.62314 -0.00042 -0.12586 0.00884 -0.11678 1.50636 D22 1.61171 -0.00027 -0.13379 0.01994 -0.11369 1.49802 D23 -0.52063 -0.00017 -0.12611 0.00737 -0.11856 -0.63919 D24 -2.53452 -0.00009 -0.12980 0.00521 -0.12313 -2.65765 D25 -2.64999 -0.00031 -0.12443 0.01818 -0.10736 -2.75735 D26 1.50085 -0.00021 -0.11675 0.00560 -0.11223 1.38862 D27 -0.51303 -0.00013 -0.12043 0.00345 -0.11680 -0.62983 D28 0.02182 -0.00016 0.02146 -0.02401 -0.00227 0.01955 D29 -3.12406 -0.00012 0.03577 -0.03961 -0.00318 -3.12725 D30 -3.13730 0.00002 -0.01146 -0.00169 -0.01286 3.13303 D31 0.00000 0.00007 0.00285 -0.01729 -0.01377 -0.01377 D32 -3.10766 0.00044 0.05687 0.01870 0.07623 -3.03143 D33 -0.97207 0.00015 0.04476 0.03194 0.07763 -0.89443 D34 1.02896 0.00035 0.05174 0.03255 0.08371 1.11266 D35 0.05038 0.00027 0.08782 -0.00222 0.08616 0.13654 D36 2.18596 -0.00002 0.07571 0.01102 0.08757 2.27353 D37 -2.09620 0.00018 0.08269 0.01163 0.09364 -2.00255 D38 0.41024 -0.00013 -0.04466 0.01232 -0.03227 0.37797 D39 -1.71241 -0.00013 -0.04581 0.01674 -0.02954 -1.74196 D40 2.54655 -0.00013 -0.04763 0.01931 -0.02848 2.51807 D41 -2.73539 -0.00009 -0.03122 -0.00236 -0.03312 -2.76851 D42 1.42514 -0.00009 -0.03237 0.00205 -0.03040 1.39474 D43 -0.59908 -0.00008 -0.03418 0.00462 -0.02934 -0.62842 Item Value Threshold Converged? Maximum Force 0.001893 0.000450 NO RMS Force 0.000348 0.000300 NO Maximum Displacement 0.182980 0.001800 NO RMS Displacement 0.048416 0.001200 NO Predicted change in Energy=-3.746153D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627180 -1.258717 -0.251964 2 1 0 0.656240 -1.235161 -1.357598 3 1 0 1.100052 -2.210003 0.053284 4 6 0 -0.831508 -1.213846 0.225440 5 1 0 -0.861270 -1.340710 1.324711 6 1 0 -1.392396 -2.066428 -0.199639 7 6 0 -0.620080 1.302951 -0.098928 8 1 0 -1.118986 2.257433 -0.259344 9 6 0 0.700301 1.229617 0.098703 10 1 0 1.325574 2.119358 0.125107 11 6 0 1.423917 -0.068325 0.305051 12 1 0 1.602829 -0.209732 1.392014 13 6 0 -1.525155 0.106693 -0.154624 14 1 0 -2.391736 0.271298 0.516530 15 1 0 -1.946098 0.028861 -1.178948 16 1 0 2.424880 -0.030951 -0.166535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106266 0.000000 3 H 1.105320 1.771405 0.000000 4 C 1.535480 2.172523 2.180112 0.000000 5 H 2.169818 3.083627 2.493789 1.106967 0.000000 6 H 2.175735 2.495754 2.509359 1.105524 1.769860 7 C 2.853282 3.107291 3.914444 2.546406 3.012285 8 H 3.925871 4.068882 4.997985 3.516737 3.939833 9 C 2.513984 2.863194 3.463070 2.886696 3.247796 10 H 3.470061 3.728165 4.335826 3.971564 4.265373 11 C 1.536908 2.171459 2.180610 2.530908 2.807267 12 H 2.180579 3.083488 2.458875 2.880128 2.712089 13 C 2.550758 2.829524 3.507424 1.539293 2.173511 14 H 3.470646 3.882259 4.308601 2.173638 2.365174 15 H 3.023064 2.898591 3.976172 2.181499 3.053012 16 H 2.178630 2.448844 2.559640 3.486681 3.839018 6 7 8 9 10 6 H 0.000000 7 C 3.458226 0.000000 8 H 4.332908 1.088888 0.000000 9 C 3.915648 1.337102 2.120002 0.000000 10 H 5.001362 2.121858 2.478455 1.087797 0.000000 11 C 3.489806 2.494298 3.491998 1.500284 2.197273 12 H 3.866789 3.074483 4.027675 2.135167 2.665818 13 C 2.177638 1.501098 2.191260 2.505551 3.500818 14 H 2.641314 2.140528 2.483266 3.263993 4.169764 15 H 2.378206 2.132621 2.548788 3.174529 4.095678 16 H 4.326183 3.325003 4.219514 2.152569 2.432561 11 12 13 14 15 11 C 0.000000 12 H 1.110628 0.000000 13 C 2.989809 3.503784 0.000000 14 H 3.836571 4.117574 1.108380 0.000000 15 H 3.683571 4.388811 1.110175 1.769750 0.000000 16 H 1.107121 1.771103 3.952450 4.874189 4.487093 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.666722 -1.205739 -0.333054 2 1 0 0.605991 -1.177441 -1.437289 3 1 0 1.179373 -2.149533 -0.071952 4 6 0 -0.749217 -1.188918 0.260690 5 1 0 -0.687881 -1.320494 1.358098 6 1 0 -1.327500 -2.049812 -0.122236 7 6 0 -0.609016 1.332494 -0.066436 8 1 0 -1.135972 2.278461 -0.181063 9 6 0 0.724098 1.282149 0.023652 10 1 0 1.333699 2.182877 0.004210 11 6 0 1.484752 -0.003357 0.164129 12 1 0 1.753311 -0.145677 1.232359 13 6 0 -1.494431 0.120384 -0.055232 14 1 0 -2.306751 0.266822 0.684496 15 1 0 -1.995274 0.038912 -1.042656 16 1 0 2.443554 0.053803 -0.386461 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6990228 4.5330716 2.5342465 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.3454078038 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.001958 -0.001065 -0.007040 Ang= 0.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.586959519194E-02 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 0.9997 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 -0.000699694 0.000427313 -0.000000207 2 1 0.000001210 -0.000079022 -0.000460982 3 1 -0.000252925 0.000282291 -0.000060694 4 6 0.000363410 0.000542893 0.000474161 5 1 0.000080509 0.000107965 0.000093482 6 1 -0.000046614 0.000109938 0.000220105 7 6 0.000493638 -0.000616198 -0.000581033 8 1 -0.000229411 0.000071378 0.000698189 9 6 -0.000491083 -0.000191950 -0.000262100 10 1 0.000064960 0.000065751 0.000226927 11 6 -0.000320574 -0.000296089 0.000398061 12 1 0.000108940 0.000093738 -0.000093813 13 6 0.001035322 -0.000310565 -0.000441849 14 1 -0.000462809 -0.000074105 0.000024516 15 1 0.000390214 -0.000114510 -0.000119391 16 1 -0.000035093 -0.000018826 -0.000115370 ------------------------------------------------------------------- Cartesian Forces: Max 0.001035322 RMS 0.000349080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000941159 RMS 0.000226408 Search for a local minimum. Step number 17 out of a maximum of 99 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 14 16 17 DE= -4.86D-04 DEPred=-3.75D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 4.60D-01 DXNew= 1.2613D+00 1.3793D+00 Trust test= 1.30D+00 RLast= 4.60D-01 DXMaxT set to 1.26D+00 ITU= 1 -1 -1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00090 0.00770 0.01041 0.01396 0.01869 Eigenvalues --- 0.02898 0.03413 0.04035 0.04263 0.04795 Eigenvalues --- 0.05193 0.05383 0.05802 0.07468 0.08163 Eigenvalues --- 0.08190 0.09272 0.09635 0.09797 0.11743 Eigenvalues --- 0.12272 0.15455 0.16052 0.18664 0.18985 Eigenvalues --- 0.20572 0.27194 0.27932 0.28838 0.31698 Eigenvalues --- 0.32354 0.33723 0.36271 0.36859 0.37229 Eigenvalues --- 0.37235 0.37246 0.37271 0.37329 0.37548 Eigenvalues --- 0.39139 0.70542 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.90546244D-05. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.01666 0.00113 0.58755 0.00000 0.39465 Iteration 1 RMS(Cart)= 0.00571515 RMS(Int)= 0.00160403 Iteration 2 RMS(Cart)= 0.00003146 RMS(Int)= 0.00160375 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00160375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09054 0.00046 0.00066 -0.00088 -0.00022 2.09032 R2 2.08875 -0.00037 0.00016 -0.00027 -0.00011 2.08864 R3 2.90164 -0.00080 0.00023 -0.00144 -0.00045 2.90119 R4 2.90434 -0.00034 0.00083 -0.00058 -0.00034 2.90399 R5 2.09187 0.00008 -0.00105 0.00151 0.00046 2.09232 R6 2.08914 -0.00015 0.00233 -0.00329 -0.00096 2.08818 R7 2.90884 -0.00094 -0.00489 0.00423 0.00097 2.90981 R8 2.05770 0.00006 0.00130 -0.00176 -0.00047 2.05723 R9 2.52676 -0.00065 0.00309 -0.00325 -0.00109 2.52566 R10 2.83666 -0.00056 0.00070 -0.00164 -0.00032 2.83634 R11 2.05564 0.00010 0.00034 -0.00042 -0.00009 2.05555 R12 2.83513 -0.00033 0.00051 0.00133 0.00020 2.83532 R13 2.09878 -0.00009 -0.00143 0.00202 0.00059 2.09937 R14 2.09216 0.00002 0.00102 -0.00153 -0.00051 2.09165 R15 2.09453 0.00037 0.00629 -0.00888 -0.00259 2.09194 R16 2.09793 -0.00003 -0.00278 0.00411 0.00132 2.09925 A1 1.85781 -0.00001 0.00100 -0.00229 -0.00061 1.85720 A2 1.91248 0.00003 0.00278 -0.00299 -0.00079 1.91169 A3 1.90933 0.00016 0.00247 -0.00230 -0.00047 1.90887 A4 1.92379 -0.00012 0.00403 -0.00318 -0.00070 1.92308 A5 1.92275 -0.00007 -0.00013 0.00221 0.00050 1.92325 A6 1.93602 0.00002 -0.00986 0.00805 0.00195 1.93797 A7 1.90810 0.00020 0.00536 -0.00462 -0.00100 1.90710 A8 1.91760 0.00001 0.00370 -0.00124 0.00001 1.91761 A9 1.95670 -0.00023 -0.01546 0.00982 0.00166 1.95835 A10 1.85439 -0.00004 -0.00176 0.00090 0.00044 1.85482 A11 1.90858 0.00012 0.00796 -0.00855 -0.00221 1.90636 A12 1.91563 -0.00004 0.00061 0.00311 0.00101 1.91664 A13 2.12034 0.00009 0.00262 -0.00122 -0.00039 2.11995 A14 2.00075 -0.00010 0.00024 0.00240 0.00087 2.00163 A15 2.16178 0.00002 -0.00446 -0.00049 -0.00031 2.16148 A16 2.12509 0.00013 0.00308 -0.00307 -0.00097 2.12413 A17 2.14607 -0.00016 -0.00363 0.00250 0.00090 2.14697 A18 2.01201 0.00003 0.00052 0.00046 0.00001 2.01202 A19 1.95001 -0.00009 -0.00382 0.00379 0.00140 1.95142 A20 1.91729 0.00003 0.00177 -0.00182 -0.00035 1.91693 A21 1.91821 0.00006 -0.00144 0.00243 0.00052 1.91873 A22 1.89912 0.00005 0.00616 -0.00888 -0.00276 1.89636 A23 1.92653 -0.00002 -0.00340 0.00570 0.00148 1.92801 A24 1.84994 -0.00002 0.00104 -0.00166 -0.00045 1.84949 A25 1.98538 0.00016 -0.01131 0.00442 0.00041 1.98579 A26 1.90733 -0.00019 -0.00327 0.00838 0.00266 1.90999 A27 1.91615 -0.00006 0.00918 -0.01091 -0.00326 1.91290 A28 1.90772 -0.00003 -0.00188 0.00687 0.00253 1.91025 A29 1.89518 0.00004 0.01112 -0.01292 -0.00378 1.89139 A30 1.84696 0.00008 -0.00361 0.00410 0.00149 1.84844 D1 3.04247 -0.00003 0.02424 -0.02785 -0.00463 3.03784 D2 1.01380 -0.00010 0.02078 -0.02557 -0.00459 1.00922 D3 -1.12127 0.00010 0.02827 -0.03538 -0.00703 -1.12829 D4 1.00353 0.00003 0.01882 -0.02144 -0.00301 1.00053 D5 -1.02513 -0.00004 0.01535 -0.01916 -0.00296 -1.02810 D6 3.12299 0.00017 0.02285 -0.02897 -0.00540 3.11758 D7 -1.13083 0.00019 0.02310 -0.02751 -0.00448 -1.13531 D8 3.12369 0.00013 0.01964 -0.02523 -0.00444 3.11926 D9 0.98863 0.00033 0.02713 -0.03504 -0.00688 0.98175 D10 1.26217 -0.00001 -0.01043 0.01681 0.00621 1.26838 D11 -2.91162 0.00001 -0.00396 0.00686 0.00342 -2.90821 D12 -0.88267 0.00004 -0.00252 0.00520 0.00297 -0.87970 D13 -2.98454 0.00003 -0.00773 0.01397 0.00548 -2.97906 D14 -0.87515 0.00005 -0.00125 0.00402 0.00269 -0.87246 D15 1.15380 0.00008 0.00019 0.00236 0.00224 1.15604 D16 -0.84958 -0.00016 -0.00948 0.01690 0.00626 -0.84332 D17 1.25982 -0.00014 -0.00301 0.00695 0.00346 1.26328 D18 -2.99442 -0.00011 -0.00156 0.00529 0.00302 -2.99140 D19 -0.62116 -0.00036 -0.02218 0.02322 0.00021 -0.62095 D20 -2.75837 -0.00029 -0.00948 0.00502 -0.00535 -2.76372 D21 1.50636 -0.00024 -0.00856 0.00146 -0.00681 1.49955 D22 1.49802 -0.00018 -0.01963 0.01795 -0.00149 1.49653 D23 -0.63919 -0.00011 -0.00694 -0.00025 -0.00705 -0.64624 D24 -2.65765 -0.00006 -0.00601 -0.00381 -0.00851 -2.66616 D25 -2.75735 -0.00018 -0.01662 0.01590 -0.00166 -2.75901 D26 1.38862 -0.00011 -0.00392 -0.00230 -0.00722 1.38141 D27 -0.62983 -0.00007 -0.00300 -0.00587 -0.00868 -0.63851 D28 0.01955 -0.00015 0.02375 -0.03417 -0.01010 0.00944 D29 -3.12725 -0.00018 0.03908 -0.05795 -0.01819 3.13775 D30 3.13303 0.00009 0.00164 -0.00238 -0.00044 3.13259 D31 -0.01377 0.00006 0.01697 -0.02615 -0.00852 -0.02229 D32 -3.03143 0.00041 -0.01963 0.03546 0.01648 -3.01495 D33 -0.89443 0.00026 -0.03330 0.05450 0.02210 -0.87233 D34 1.11266 0.00035 -0.03241 0.05602 0.02315 1.13582 D35 0.13654 0.00018 0.00117 0.00568 0.00742 0.14396 D36 2.27353 0.00003 -0.01250 0.02472 0.01304 2.28658 D37 -2.00255 0.00012 -0.01161 0.02624 0.01409 -1.98846 D38 0.37797 -0.00013 -0.01246 0.01359 0.00124 0.37922 D39 -1.74196 -0.00014 -0.01640 0.01944 0.00265 -1.73931 D40 2.51807 -0.00013 -0.01931 0.02339 0.00396 2.52203 D41 -2.76851 -0.00015 0.00194 -0.00878 -0.00637 -2.77488 D42 1.39474 -0.00016 -0.00200 -0.00293 -0.00496 1.38978 D43 -0.62842 -0.00016 -0.00491 0.00102 -0.00366 -0.63207 Item Value Threshold Converged? Maximum Force 0.000941 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.036335 0.001800 NO RMS Displacement 0.005717 0.001200 NO Predicted change in Energy=-1.054462D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627302 -1.260649 -0.249666 2 1 0 0.657717 -1.243329 -1.355262 3 1 0 1.099015 -2.210747 0.060823 4 6 0 -0.832156 -1.214075 0.224446 5 1 0 -0.863299 -1.339606 1.324075 6 1 0 -1.392510 -2.066409 -0.200513 7 6 0 -0.620795 1.303813 -0.096445 8 1 0 -1.121415 2.259782 -0.240116 9 6 0 0.699921 1.229726 0.094652 10 1 0 1.324270 2.120005 0.122805 11 6 0 1.424514 -0.067809 0.300889 12 1 0 1.605176 -0.204943 1.388428 13 6 0 -1.525356 0.107512 -0.154877 14 1 0 -2.395773 0.270753 0.509349 15 1 0 -1.937586 0.030238 -1.183537 16 1 0 2.424718 -0.031926 -0.171790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106150 0.000000 3 H 1.105262 1.770859 0.000000 4 C 1.535242 2.171647 2.179346 0.000000 5 H 2.169051 3.082467 2.491058 1.107209 0.000000 6 H 2.175156 2.492857 2.509348 1.105016 1.769936 7 C 2.856166 3.115628 3.915943 2.547038 3.010705 8 H 3.930844 4.084194 5.000651 3.516699 3.933053 9 C 2.515114 2.867060 3.463709 2.887260 3.249093 10 H 3.471790 3.733764 4.337050 3.971976 4.265843 11 C 1.536726 2.170867 2.180772 2.532258 2.810421 12 H 2.180391 3.082816 2.458045 2.883364 2.717530 13 C 2.552408 2.833991 3.508302 1.539807 2.172503 14 H 3.472791 3.884973 4.309589 2.175036 2.367596 15 H 3.019462 2.896042 3.973838 2.180070 3.052651 16 H 2.178654 2.447529 2.561027 3.487364 3.841705 6 7 8 9 10 6 H 0.000000 7 C 3.459012 0.000000 8 H 4.334857 1.088641 0.000000 9 C 3.915341 1.336524 2.119044 0.000000 10 H 5.001149 2.120736 2.476414 1.087751 0.000000 11 C 3.490191 2.494496 3.491722 1.500389 2.197338 12 H 3.869872 3.071830 4.020115 2.133452 2.661971 13 C 2.178454 1.500927 2.191506 2.504693 3.499658 14 H 2.640599 2.141202 2.478290 3.267250 4.172274 15 H 2.378943 2.130187 2.554808 3.166856 4.088198 16 H 4.325642 3.326413 4.222755 2.153528 2.434868 11 12 13 14 15 11 C 0.000000 12 H 1.110939 0.000000 13 C 2.990016 3.504233 0.000000 14 H 3.840921 4.123913 1.107009 0.000000 15 H 3.676527 4.384230 1.110876 1.770210 0.000000 16 H 1.106852 1.770837 3.952571 4.877776 4.478526 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.676950 -1.202647 -0.328932 2 1 0 0.618931 -1.181462 -1.433357 3 1 0 1.195757 -2.141211 -0.061462 4 6 0 -0.740909 -1.194809 0.259778 5 1 0 -0.681352 -1.324170 1.357790 6 1 0 -1.311512 -2.060029 -0.123453 7 6 0 -0.619546 1.328555 -0.064735 8 1 0 -1.154047 2.271781 -0.163593 9 6 0 0.713632 1.287799 0.020538 10 1 0 1.315501 2.193701 0.003324 11 6 0 1.484947 0.008685 0.162334 12 1 0 1.754904 -0.126814 1.231421 13 6 0 -1.495310 0.109638 -0.056931 14 1 0 -2.314022 0.248666 0.675086 15 1 0 -1.985918 0.024703 -1.049974 16 1 0 2.443180 0.071505 -0.388088 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6962497 4.5346835 2.5322835 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.3399143757 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000351 0.000368 -0.003839 Ang= 0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.588175775690E-02 A.U. after 10 cycles NFock= 9 Conv=0.25D-08 -V/T= 0.9997 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 -0.000720308 0.000514821 -0.000350532 2 1 0.000034298 -0.000059120 -0.000587296 3 1 -0.000174916 0.000269164 -0.000009267 4 6 0.000281184 0.001103084 0.001238894 5 1 0.000052106 0.000005166 0.000069087 6 1 -0.000201110 0.000028320 0.000112733 7 6 -0.000136172 -0.000631375 0.000201823 8 1 -0.000294393 0.000117414 0.000160338 9 6 0.000241414 -0.000239023 0.000147148 10 1 0.000214046 0.000077880 0.000139982 11 6 -0.000465733 -0.000254932 0.000523631 12 1 0.000139142 0.000033561 -0.000147034 13 6 0.001603571 -0.000785655 -0.001723081 14 1 -0.000735731 -0.000097436 0.000376135 15 1 0.000168962 -0.000093462 0.000075037 16 1 -0.000006360 0.000011594 -0.000227598 ------------------------------------------------------------------- Cartesian Forces: Max 0.001723081 RMS 0.000512090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001226991 RMS 0.000263859 Search for a local minimum. Step number 18 out of a maximum of 99 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 14 16 17 18 DE= -1.22D-05 DEPred=-1.05D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 5.59D-02 DXNew= 2.1213D+00 1.6784D-01 Trust test= 1.15D+00 RLast= 5.59D-02 DXMaxT set to 1.26D+00 ITU= 1 1 -1 -1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00084 0.00714 0.01069 0.01384 0.01730 Eigenvalues --- 0.02897 0.03421 0.04058 0.04293 0.04798 Eigenvalues --- 0.05200 0.05486 0.05807 0.07531 0.08180 Eigenvalues --- 0.08206 0.09266 0.09659 0.09817 0.11793 Eigenvalues --- 0.12284 0.15588 0.16068 0.18772 0.18979 Eigenvalues --- 0.20555 0.27255 0.28018 0.28835 0.31821 Eigenvalues --- 0.32450 0.34469 0.36292 0.36889 0.37229 Eigenvalues --- 0.37242 0.37263 0.37294 0.37327 0.37500 Eigenvalues --- 0.39173 0.71242 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-3.42315634D-05. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.00145 0.01098 0.47049 0.51708 0.00000 Iteration 1 RMS(Cart)= 0.03090278 RMS(Int)= 0.00094567 Iteration 2 RMS(Cart)= 0.00065891 RMS(Int)= 0.00078274 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00078274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09032 0.00059 -0.00104 0.00155 0.00051 2.09083 R2 2.08864 -0.00031 0.00085 -0.00127 -0.00042 2.08823 R3 2.90119 -0.00056 0.00182 -0.00193 0.00046 2.90165 R4 2.90399 -0.00033 0.00102 -0.00075 0.00007 2.90406 R5 2.09232 0.00007 -0.00165 0.00182 0.00017 2.09249 R6 2.08818 0.00004 0.00244 -0.00305 -0.00061 2.08757 R7 2.90981 -0.00123 -0.00356 0.00010 -0.00268 2.90714 R8 2.05723 0.00022 0.00081 -0.00087 -0.00006 2.05717 R9 2.52566 0.00009 0.00313 -0.00209 0.00044 2.52611 R10 2.83634 -0.00044 0.00212 -0.00218 0.00010 2.83644 R11 2.05555 0.00019 0.00005 0.00039 0.00043 2.05598 R12 2.83532 -0.00052 0.00059 -0.00044 -0.00067 2.83466 R13 2.09937 -0.00013 -0.00135 0.00160 0.00025 2.09962 R14 2.09165 0.00009 0.00046 -0.00073 -0.00027 2.09138 R15 2.09194 0.00079 0.00420 -0.00538 -0.00118 2.09076 R16 2.09925 -0.00013 -0.00267 0.00361 0.00094 2.10019 A1 1.85720 0.00002 0.00189 -0.00240 -0.00011 1.85709 A2 1.91169 0.00003 0.00266 -0.00163 0.00075 1.91244 A3 1.90887 0.00018 0.00195 -0.00075 0.00079 1.90966 A4 1.92308 -0.00011 0.00617 -0.00254 0.00276 1.92584 A5 1.92325 -0.00020 0.00153 0.00049 0.00119 1.92444 A6 1.93797 0.00008 -0.01365 0.00641 -0.00514 1.93282 A7 1.90710 0.00024 0.00450 -0.00118 0.00241 1.90952 A8 1.91761 0.00004 0.00597 0.00039 0.00512 1.92273 A9 1.95835 -0.00029 -0.01853 0.00326 -0.01155 1.94680 A10 1.85482 -0.00007 -0.00073 0.00103 0.00101 1.85584 A11 1.90636 0.00027 0.00696 -0.00525 0.00080 1.90717 A12 1.91664 -0.00017 0.00262 0.00156 0.00286 1.91950 A13 2.11995 0.00018 0.00095 0.00038 0.00079 2.12074 A14 2.00163 -0.00020 0.00092 0.00074 0.00113 2.00276 A15 2.16148 0.00002 -0.00346 -0.00059 -0.00193 2.15955 A16 2.12413 0.00032 0.00152 -0.00126 -0.00010 2.12403 A17 2.14697 -0.00033 -0.00177 0.00263 0.00171 2.14867 A18 2.01202 0.00001 0.00029 -0.00158 -0.00164 2.01038 A19 1.95142 -0.00005 -0.00326 0.00430 0.00182 1.95324 A20 1.91693 -0.00002 0.00065 -0.00033 0.00009 1.91702 A21 1.91873 0.00004 0.00008 0.00062 0.00051 1.91924 A22 1.89636 0.00011 0.00514 -0.00756 -0.00241 1.89396 A23 1.92801 -0.00008 -0.00345 0.00381 -0.00015 1.92787 A24 1.84949 0.00001 0.00115 -0.00126 -0.00001 1.84949 A25 1.98579 0.00015 -0.01312 0.00041 -0.00940 1.97639 A26 1.90999 -0.00029 -0.00251 0.00628 0.00272 1.91270 A27 1.91290 0.00000 0.00971 -0.00874 0.00017 1.91306 A28 1.91025 -0.00006 0.00016 0.00752 0.00660 1.91685 A29 1.89139 0.00016 0.00969 -0.00948 -0.00073 1.89067 A30 1.84844 0.00003 -0.00328 0.00414 0.00133 1.84977 D1 3.03784 -0.00006 0.05428 -0.01300 0.04070 3.07854 D2 1.00922 -0.00013 0.04886 -0.01379 0.03515 1.04437 D3 -1.12829 0.00026 0.05412 -0.01831 0.03581 -1.09248 D4 1.00053 -0.00003 0.04663 -0.00765 0.03878 1.03931 D5 -1.02810 -0.00010 0.04122 -0.00844 0.03323 -0.99487 D6 3.11758 0.00029 0.04648 -0.01296 0.03389 -3.13171 D7 -1.13531 0.00025 0.04983 -0.01088 0.03888 -1.09643 D8 3.11926 0.00017 0.04442 -0.01167 0.03333 -3.13060 D9 0.98175 0.00056 0.04968 -0.01619 0.03399 1.01574 D10 1.26838 -0.00003 -0.01453 0.02454 0.00990 1.27828 D11 -2.90821 0.00007 -0.00975 0.01760 0.00811 -2.90009 D12 -0.87970 0.00009 -0.00792 0.01624 0.00845 -0.87125 D13 -2.97906 -0.00002 -0.01013 0.02148 0.01091 -2.96815 D14 -0.87246 0.00008 -0.00535 0.01454 0.00913 -0.86333 D15 1.15604 0.00010 -0.00352 0.01318 0.00947 1.16551 D16 -0.84332 -0.00024 -0.01053 0.02296 0.01173 -0.83159 D17 1.26328 -0.00014 -0.00575 0.01602 0.00995 1.27322 D18 -2.99140 -0.00012 -0.00392 0.01466 0.01029 -2.98112 D19 -0.62095 -0.00055 -0.05753 -0.00642 -0.06455 -0.68550 D20 -2.76372 -0.00036 -0.04684 -0.02121 -0.06853 -2.83225 D21 1.49955 -0.00024 -0.04701 -0.02480 -0.07176 1.42779 D22 1.49653 -0.00026 -0.05913 -0.00940 -0.06849 1.42804 D23 -0.64624 -0.00007 -0.04844 -0.02418 -0.07247 -0.71871 D24 -2.66616 0.00006 -0.04861 -0.02778 -0.07571 -2.74186 D25 -2.75901 -0.00028 -0.05433 -0.01028 -0.06518 -2.82420 D26 1.38141 -0.00009 -0.04364 -0.02506 -0.06917 1.31224 D27 -0.63851 0.00003 -0.04381 -0.02866 -0.07240 -0.71091 D28 0.00944 -0.00004 0.02850 -0.03368 -0.00510 0.00434 D29 3.13775 0.00010 0.04585 -0.05426 -0.00814 3.12961 D30 3.13259 -0.00003 -0.00845 0.00250 -0.00589 3.12670 D31 -0.02229 0.00010 0.00890 -0.01808 -0.00892 -0.03122 D32 -3.01495 0.00033 -0.00363 0.05815 0.05484 -2.96012 D33 -0.87233 0.00002 -0.01595 0.07225 0.05667 -0.81566 D34 1.13582 0.00011 -0.01431 0.07599 0.06138 1.19719 D35 0.14396 0.00033 0.03106 0.02419 0.05557 0.19953 D36 2.28658 0.00001 0.01874 0.03829 0.05741 2.34398 D37 -1.98846 0.00011 0.02037 0.04203 0.06211 -1.92635 D38 0.37922 -0.00021 -0.01842 -0.00683 -0.02531 0.35391 D39 -1.73931 -0.00022 -0.02062 -0.00407 -0.02496 -1.76426 D40 2.52203 -0.00025 -0.02305 -0.00030 -0.02347 2.49855 D41 -2.77488 -0.00008 -0.00210 -0.02620 -0.02815 -2.80303 D42 1.38978 -0.00009 -0.00430 -0.02343 -0.02780 1.36198 D43 -0.63207 -0.00012 -0.00673 -0.01966 -0.02632 -0.65839 Item Value Threshold Converged? Maximum Force 0.001227 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.122512 0.001800 NO RMS Displacement 0.031006 0.001200 NO Predicted change in Energy=-1.935155D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.620060 -1.261943 -0.253499 2 1 0 0.634792 -1.242823 -1.359657 3 1 0 1.093262 -2.213784 0.048486 4 6 0 -0.831998 -1.206707 0.242680 5 1 0 -0.847079 -1.291653 1.346614 6 1 0 -1.399488 -2.072358 -0.143265 7 6 0 -0.624390 1.302050 -0.081027 8 1 0 -1.128948 2.259597 -0.197627 9 6 0 0.696657 1.227030 0.109049 10 1 0 1.318595 2.118335 0.158703 11 6 0 1.426203 -0.071265 0.288779 12 1 0 1.628939 -0.215094 1.371687 13 6 0 -1.522361 0.103008 -0.175284 14 1 0 -2.425179 0.260640 0.444518 15 1 0 -1.881856 0.017163 -1.223401 16 1 0 2.416535 -0.029857 -0.203494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106421 0.000000 3 H 1.105041 1.770827 0.000000 4 C 1.535486 2.172617 2.181408 0.000000 5 H 2.171115 3.085811 2.510057 1.107300 0.000000 6 H 2.178876 2.511182 2.504112 1.104695 1.770422 7 C 2.855251 3.113970 3.915123 2.538060 2.969014 8 H 3.932352 4.089992 5.000992 3.506752 3.882719 9 C 2.516404 2.874212 3.464124 2.877103 3.202882 10 H 3.476225 3.751051 4.339375 3.960810 4.210618 11 C 1.536765 2.171686 2.181508 2.528009 2.788579 12 H 2.180587 3.082985 2.456129 2.883430 2.700051 13 C 2.541490 2.804872 3.501297 1.538391 2.171925 14 H 3.475481 3.857315 4.319612 2.175333 2.390354 15 H 2.972608 2.817738 3.930158 2.179323 3.064104 16 H 2.178959 2.445937 2.565946 3.483823 3.827028 6 7 8 9 10 6 H 0.000000 7 C 3.462842 0.000000 8 H 4.340735 1.088610 0.000000 9 C 3.917071 1.336758 2.119689 0.000000 10 H 5.004106 2.121081 2.477377 1.087979 0.000000 11 C 3.489351 2.495532 3.492607 1.500037 2.196099 12 H 3.862108 3.080519 4.024026 2.131461 2.648120 13 C 2.179069 1.500979 2.192293 2.503659 3.499160 14 H 2.615419 2.145594 2.467467 3.285165 4.189101 15 H 2.401139 2.130064 2.578293 3.144508 4.070384 16 H 4.328681 3.322078 4.220437 2.153005 2.439547 11 12 13 14 15 11 C 0.000000 12 H 1.111071 0.000000 13 C 2.989942 3.524911 0.000000 14 H 3.868794 4.185910 1.106384 0.000000 15 H 3.638373 4.371968 1.111375 1.770998 0.000000 16 H 1.106709 1.770824 3.941237 4.893517 4.417985 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.676722 -1.201236 -0.328401 2 1 0 0.602273 -1.184103 -1.432182 3 1 0 1.201640 -2.137439 -0.065530 4 6 0 -0.731973 -1.189503 0.282468 5 1 0 -0.656024 -1.272447 1.384042 6 1 0 -1.301628 -2.073010 -0.057031 7 6 0 -0.628233 1.323726 -0.056152 8 1 0 -1.169729 2.265077 -0.131721 9 6 0 0.705470 1.289705 0.027516 10 1 0 1.301667 2.199787 0.027450 11 6 0 1.486663 0.014812 0.147907 12 1 0 1.779755 -0.120347 1.211066 13 6 0 -1.493546 0.097484 -0.078526 14 1 0 -2.348280 0.228694 0.611618 15 1 0 -1.932968 -0.001657 -1.094515 16 1 0 2.432672 0.085515 -0.422072 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7077082 4.5385116 2.5408095 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4146213326 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001654 -0.000460 -0.002574 Ang= 0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.606468550239E-02 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 0.9997 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 -0.000633502 0.000143121 -0.000093258 2 1 0.000027723 -0.000157620 -0.000404669 3 1 -0.000210171 0.000288729 0.000071893 4 6 0.000420607 0.000577001 0.000923935 5 1 0.000058480 -0.000181384 0.000000053 6 1 -0.000031219 0.000005854 0.000002568 7 6 -0.000241013 -0.000119590 0.000208247 8 1 -0.000185521 0.000084612 -0.000001670 9 6 -0.000020711 0.000226323 0.000073527 10 1 0.000113268 0.000082894 0.000171019 11 6 -0.000183696 -0.000417604 0.000533605 12 1 0.000220083 -0.000094060 -0.000158730 13 6 0.001305889 -0.000499554 -0.001712170 14 1 -0.000708575 0.000067812 0.000412334 15 1 0.000004333 -0.000013918 0.000262453 16 1 0.000064026 0.000007385 -0.000289136 ------------------------------------------------------------------- Cartesian Forces: Max 0.001712170 RMS 0.000426030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000818857 RMS 0.000186396 Search for a local minimum. Step number 19 out of a maximum of 99 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 14 15 17 18 19 DE= -1.83D-04 DEPred=-1.94D-04 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 2.85D-01 DXNew= 2.1213D+00 8.5609D-01 Trust test= 9.45D-01 RLast= 2.85D-01 DXMaxT set to 1.26D+00 ITU= 1 1 1 -1 -1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00113 0.00754 0.01057 0.01385 0.01700 Eigenvalues --- 0.02920 0.03492 0.04111 0.04409 0.04815 Eigenvalues --- 0.05226 0.05525 0.05805 0.07482 0.08122 Eigenvalues --- 0.08156 0.09272 0.09598 0.09775 0.11784 Eigenvalues --- 0.12224 0.15455 0.16056 0.18480 0.18744 Eigenvalues --- 0.20514 0.27301 0.27899 0.28902 0.31402 Eigenvalues --- 0.32385 0.33679 0.36285 0.36859 0.37229 Eigenvalues --- 0.37238 0.37257 0.37284 0.37317 0.37450 Eigenvalues --- 0.39058 0.71615 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.30365085D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.23966 -0.52847 -2.85260 1.76013 0.38128 Iteration 1 RMS(Cart)= 0.01243418 RMS(Int)= 0.00142421 Iteration 2 RMS(Cart)= 0.00010741 RMS(Int)= 0.00142156 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00142156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09083 0.00040 0.00022 0.00084 0.00107 2.09190 R2 2.08823 -0.00032 0.00022 -0.00066 -0.00044 2.08778 R3 2.90165 -0.00061 0.00158 -0.00312 -0.00086 2.90079 R4 2.90406 -0.00012 -0.00095 0.00112 -0.00037 2.90369 R5 2.09249 0.00001 -0.00063 0.00033 -0.00030 2.09219 R6 2.08757 0.00001 0.00101 -0.00083 0.00017 2.08774 R7 2.90714 -0.00034 0.00031 -0.00039 0.00136 2.90849 R8 2.05717 0.00016 0.00005 -0.00001 0.00004 2.05721 R9 2.52611 0.00016 -0.00047 0.00087 -0.00041 2.52570 R10 2.83644 -0.00014 0.00093 -0.00177 -0.00028 2.83616 R11 2.05598 0.00014 -0.00031 0.00050 0.00019 2.05617 R12 2.83466 0.00024 -0.00067 0.00257 0.00044 2.83510 R13 2.09962 -0.00010 -0.00108 0.00032 -0.00076 2.09886 R14 2.09138 0.00019 -0.00005 0.00094 0.00088 2.09226 R15 2.09076 0.00082 0.00168 0.00061 0.00229 2.09306 R16 2.10019 -0.00025 -0.00068 -0.00031 -0.00099 2.09921 A1 1.85709 0.00001 -0.00105 0.00001 -0.00045 1.85664 A2 1.91244 -0.00002 0.00047 -0.00074 -0.00082 1.91161 A3 1.90966 0.00014 -0.00144 0.00163 -0.00039 1.90927 A4 1.92584 -0.00009 0.00026 -0.00160 -0.00270 1.92315 A5 1.92444 -0.00013 -0.00153 0.00073 -0.00219 1.92225 A6 1.93282 0.00008 0.00295 -0.00001 0.00625 1.93907 A7 1.90952 0.00012 0.00054 0.00002 -0.00098 1.90854 A8 1.92273 -0.00006 0.00074 -0.00188 -0.00329 1.91944 A9 1.94680 -0.00019 -0.00064 0.00039 0.00616 1.95296 A10 1.85584 -0.00006 -0.00183 0.00027 -0.00040 1.85543 A11 1.90717 0.00026 -0.00017 0.00176 0.00013 1.90729 A12 1.91950 -0.00006 0.00097 -0.00054 -0.00194 1.91756 A13 2.12074 0.00018 0.00062 0.00137 0.00028 2.12102 A14 2.00276 -0.00006 0.00220 -0.00090 -0.00039 2.00236 A15 2.15955 -0.00012 -0.00348 -0.00039 0.00019 2.15974 A16 2.12403 0.00019 0.00061 0.00029 0.00002 2.12404 A17 2.14867 -0.00023 -0.00118 0.00013 0.00079 2.14946 A18 2.01038 0.00004 0.00047 -0.00040 -0.00080 2.00958 A19 1.95324 -0.00001 0.00149 -0.00016 0.00269 1.95593 A20 1.91702 -0.00010 0.00132 -0.00057 0.00042 1.91744 A21 1.91924 0.00001 -0.00171 -0.00035 -0.00246 1.91679 A22 1.89396 0.00016 0.00056 0.00085 0.00135 1.89530 A23 1.92787 -0.00006 -0.00203 0.00060 -0.00219 1.92567 A24 1.84949 0.00000 0.00031 -0.00037 0.00011 1.84959 A25 1.97639 0.00018 -0.00135 -0.00029 0.00483 1.98122 A26 1.91270 -0.00016 0.00113 -0.00056 -0.00164 1.91106 A27 1.91306 0.00003 -0.00036 0.00125 -0.00044 1.91263 A28 1.91685 -0.00016 -0.00129 -0.00050 -0.00402 1.91283 A29 1.89067 0.00012 0.00227 0.00059 0.00117 1.89184 A30 1.84977 -0.00002 -0.00061 -0.00048 -0.00021 1.84956 D1 3.07854 -0.00015 -0.02620 -0.00211 -0.02922 3.04932 D2 1.04437 -0.00011 -0.02509 -0.00136 -0.02628 1.01809 D3 -1.09248 0.00014 -0.02619 0.00037 -0.02571 -1.11819 D4 1.03931 -0.00010 -0.02550 -0.00074 -0.02661 1.01270 D5 -0.99487 -0.00006 -0.02440 0.00000 -0.02367 -1.01853 D6 -3.13171 0.00018 -0.02550 0.00174 -0.02310 3.12837 D7 -1.09643 0.00007 -0.02561 -0.00057 -0.02623 -1.12266 D8 -3.13060 0.00011 -0.02451 0.00018 -0.02329 3.12930 D9 1.01574 0.00036 -0.02561 0.00191 -0.02272 0.99302 D10 1.27828 -0.00001 0.01038 0.00363 0.01390 1.29217 D11 -2.90009 0.00012 0.01298 0.00421 0.01766 -2.88244 D12 -0.87125 0.00007 0.01313 0.00323 0.01660 -0.85465 D13 -2.96815 0.00002 0.00748 0.00503 0.01186 -2.95629 D14 -0.86333 0.00015 0.01007 0.00561 0.01562 -0.84771 D15 1.16551 0.00010 0.01022 0.00462 0.01456 1.18008 D16 -0.83159 -0.00013 0.00870 0.00350 0.01118 -0.82041 D17 1.27322 0.00000 0.01130 0.00408 0.01494 1.28816 D18 -2.98112 -0.00005 0.01145 0.00309 0.01389 -2.96723 D19 -0.68550 -0.00042 0.02956 -0.00398 0.02478 -0.66072 D20 -2.83225 -0.00023 0.03135 -0.00271 0.02782 -2.80443 D21 1.42779 -0.00013 0.03156 -0.00252 0.02925 1.45703 D22 1.42804 -0.00022 0.03000 -0.00252 0.02764 1.45568 D23 -0.71871 -0.00002 0.03179 -0.00125 0.03068 -0.68803 D24 -2.74186 0.00007 0.03200 -0.00106 0.03211 -2.70975 D25 -2.82420 -0.00018 0.02844 -0.00147 0.02612 -2.79807 D26 1.31224 0.00001 0.03024 -0.00020 0.02916 1.34140 D27 -0.71091 0.00011 0.03044 -0.00002 0.03059 -0.68032 D28 0.00434 0.00001 0.00327 -0.00256 0.00094 0.00528 D29 3.12961 0.00011 0.00189 -0.00121 0.00124 3.13085 D30 3.12670 -0.00003 0.00401 0.00326 0.00748 3.13418 D31 -0.03122 0.00007 0.00263 0.00461 0.00778 -0.02343 D32 -2.96012 0.00020 -0.01858 0.00591 -0.01213 -2.97225 D33 -0.81566 0.00001 -0.01923 0.00461 -0.01385 -0.82951 D34 1.19719 -0.00003 -0.01925 0.00409 -0.01560 1.18159 D35 0.19953 0.00024 -0.01924 0.00043 -0.01827 0.18126 D36 2.34398 0.00004 -0.01989 -0.00088 -0.01999 2.32399 D37 -1.92635 0.00000 -0.01991 -0.00139 -0.02175 -1.94809 D38 0.35391 -0.00020 0.00244 -0.00670 -0.00422 0.34969 D39 -1.76426 -0.00018 -0.00055 -0.00646 -0.00738 -1.77165 D40 2.49855 -0.00024 -0.00012 -0.00683 -0.00707 2.49148 D41 -2.80303 -0.00010 0.00114 -0.00542 -0.00393 -2.80696 D42 1.36198 -0.00008 -0.00185 -0.00518 -0.00709 1.35489 D43 -0.65839 -0.00014 -0.00142 -0.00556 -0.00678 -0.66517 Item Value Threshold Converged? Maximum Force 0.000819 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.053217 0.001800 NO RMS Displacement 0.012433 0.001200 NO Predicted change in Energy=-7.814583D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622856 -1.263623 -0.246733 2 1 0 0.647738 -1.257022 -1.353421 3 1 0 1.093842 -2.211555 0.069803 4 6 0 -0.833927 -1.209469 0.234072 5 1 0 -0.860594 -1.312298 1.336102 6 1 0 -1.397402 -2.068897 -0.171426 7 6 0 -0.623774 1.304163 -0.085579 8 1 0 -1.128092 2.261504 -0.205074 9 6 0 0.696756 1.229100 0.106550 10 1 0 1.318895 2.120400 0.155991 11 6 0 1.426923 -0.068760 0.288824 12 1 0 1.635535 -0.208809 1.370700 13 6 0 -1.523345 0.105802 -0.170427 14 1 0 -2.416224 0.265802 0.465135 15 1 0 -1.900373 0.023564 -1.212099 16 1 0 2.414930 -0.027566 -0.209157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106987 0.000000 3 H 1.104807 1.770794 0.000000 4 C 1.535032 2.172033 2.178865 0.000000 5 H 2.169876 3.084097 2.496397 1.107139 0.000000 6 H 2.176139 2.497769 2.506958 1.104785 1.770099 7 C 2.858948 3.127912 3.915945 2.542575 2.987161 8 H 3.936251 4.105155 5.002080 3.510987 3.901133 9 C 2.518717 2.883525 3.463689 2.881991 3.224258 10 H 3.478256 3.759754 4.338654 3.965951 4.233940 11 C 1.536569 2.171650 2.179561 2.532915 2.806405 12 H 2.180422 3.081449 2.448828 2.896806 2.729385 13 C 2.547023 2.823184 3.503930 1.539108 2.172528 14 H 3.475903 3.874791 4.314412 2.175656 2.380959 15 H 2.992569 2.855301 3.950234 2.179240 3.059247 16 H 2.177332 2.438005 2.567665 3.485458 3.842840 6 7 8 9 10 6 H 0.000000 7 C 3.461706 0.000000 8 H 4.338898 1.088630 0.000000 9 C 3.916574 1.336543 2.119679 0.000000 10 H 5.003567 2.120981 2.477504 1.088079 0.000000 11 C 3.491303 2.496088 3.493160 1.500269 2.195845 12 H 3.877730 3.084528 4.027797 2.132361 2.645939 13 C 2.178343 1.500832 2.191911 2.503470 3.499069 14 H 2.625648 2.143445 2.468054 3.278288 4.181653 15 H 2.390475 2.130419 2.572721 3.152338 4.078245 16 H 4.324619 3.320014 4.218158 2.151976 2.438930 11 12 13 14 15 11 C 0.000000 12 H 1.110670 0.000000 13 C 2.990897 3.528821 0.000000 14 H 3.861709 4.178763 1.107597 0.000000 15 H 3.651328 4.384917 1.110853 1.771410 0.000000 16 H 1.107177 1.770947 3.940723 4.886797 4.430614 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.682040 -1.201922 -0.322536 2 1 0 0.618014 -1.196103 -1.427655 3 1 0 1.207379 -2.133616 -0.045835 4 6 0 -0.732562 -1.194383 0.273424 5 1 0 -0.667562 -1.296443 1.373930 6 1 0 -1.298495 -2.072225 -0.086664 7 6 0 -0.630385 1.324284 -0.059086 8 1 0 -1.173462 2.264582 -0.136699 9 6 0 0.703027 1.292390 0.026612 10 1 0 1.297864 2.203480 0.027126 11 6 0 1.487189 0.019172 0.148323 12 1 0 1.786182 -0.112483 1.209858 13 6 0 -1.494484 0.097241 -0.073040 14 1 0 -2.338336 0.229091 0.632156 15 1 0 -1.950828 0.001317 -1.081277 16 1 0 2.430296 0.091694 -0.427116 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6991727 4.5359238 2.5336761 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.3560004650 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000215 0.000199 -0.000884 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.601434056466E-02 A.U. after 10 cycles NFock= 9 Conv=0.44D-08 -V/T= 0.9997 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 -0.000662588 0.000389054 -0.000705491 2 1 -0.000006987 -0.000024607 -0.000177149 3 1 -0.000064812 0.000022776 0.000022415 4 6 0.000313002 0.001084030 0.001106947 5 1 0.000060262 -0.000018744 0.000082488 6 1 -0.000177698 -0.000054626 0.000074272 7 6 -0.000220902 -0.000499536 0.000599452 8 1 -0.000165446 0.000081389 -0.000088838 9 6 0.000207114 -0.000040335 0.000096027 10 1 0.000106509 0.000059364 0.000060023 11 6 -0.000302022 -0.000185545 0.000322754 12 1 0.000115008 -0.000041505 -0.000024170 13 6 0.001130850 -0.000661363 -0.001424603 14 1 -0.000413495 -0.000119767 0.000116817 15 1 0.000040164 -0.000006287 0.000077470 16 1 0.000041042 0.000015702 -0.000138412 ------------------------------------------------------------------- Cartesian Forces: Max 0.001424603 RMS 0.000424882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000905332 RMS 0.000192237 Search for a local minimum. Step number 20 out of a maximum of 99 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 14 17 18 19 20 DE= 5.03D-05 DEPred=-7.81D-05 R=-6.44D-01 Trust test=-6.44D-01 RLast= 1.32D-01 DXMaxT set to 6.31D-01 ITU= -1 1 1 1 -1 -1 1 0 0 1 1 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00094 0.00297 0.00831 0.01371 0.01886 Eigenvalues --- 0.02897 0.03537 0.04071 0.04413 0.04809 Eigenvalues --- 0.05199 0.05414 0.05774 0.07452 0.08176 Eigenvalues --- 0.08208 0.09286 0.09652 0.09772 0.11671 Eigenvalues --- 0.12265 0.15280 0.16028 0.18507 0.18978 Eigenvalues --- 0.20584 0.27403 0.28035 0.28725 0.29898 Eigenvalues --- 0.32009 0.33033 0.36279 0.36917 0.37232 Eigenvalues --- 0.37240 0.37273 0.37302 0.37340 0.37606 Eigenvalues --- 0.39095 0.70806 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.98940037D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.40571 -0.03401 -2.89386 1.22442 -0.70225 Iteration 1 RMS(Cart)= 0.08976069 RMS(Int)= 0.00450245 Iteration 2 RMS(Cart)= 0.00530281 RMS(Int)= 0.00173730 Iteration 3 RMS(Cart)= 0.00000886 RMS(Int)= 0.00173729 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00173729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09190 0.00018 0.00357 -0.00243 0.00114 2.09305 R2 2.08778 -0.00004 -0.00213 0.00113 -0.00100 2.08679 R3 2.90079 -0.00043 -0.00089 -0.00039 -0.00156 2.89923 R4 2.90369 -0.00016 0.00010 0.00082 0.00149 2.90518 R5 2.09219 0.00008 -0.00042 -0.00004 -0.00046 2.09172 R6 2.08774 0.00011 -0.00120 0.00029 -0.00091 2.08683 R7 2.90849 -0.00091 -0.00600 0.00192 -0.00563 2.90287 R8 2.05721 0.00016 0.00010 -0.00029 -0.00019 2.05702 R9 2.52570 0.00008 0.00151 -0.00129 0.00085 2.52655 R10 2.83616 -0.00034 -0.00012 0.00016 -0.00067 2.83549 R11 2.05617 0.00011 0.00190 -0.00041 0.00149 2.05766 R12 2.83510 -0.00026 -0.00034 0.00325 0.00434 2.83944 R13 2.09886 0.00000 -0.00092 0.00030 -0.00062 2.09824 R14 2.09226 0.00010 0.00141 0.00028 0.00170 2.09396 R15 2.09306 0.00038 0.00218 -0.00192 0.00026 2.09332 R16 2.09921 -0.00009 0.00007 -0.00015 -0.00009 2.09912 A1 1.85664 0.00001 -0.00032 -0.00005 -0.00095 1.85569 A2 1.91161 0.00001 0.00084 -0.00020 0.00156 1.91318 A3 1.90927 0.00017 0.00277 0.00046 0.00356 1.91283 A4 1.92315 -0.00007 0.00375 -0.00085 0.00414 1.92729 A5 1.92225 -0.00015 -0.00030 0.00047 0.00200 1.92425 A6 1.93907 0.00003 -0.00642 0.00017 -0.00986 1.92921 A7 1.90854 0.00018 0.00604 -0.00009 0.00771 1.91625 A8 1.91944 -0.00002 0.00920 -0.00170 0.00964 1.92908 A9 1.95296 -0.00019 -0.02584 0.00000 -0.03254 1.92042 A10 1.85543 -0.00006 0.00278 -0.00077 0.00083 1.85626 A11 1.90729 0.00024 0.00491 0.00125 0.00736 1.91466 A12 1.91756 -0.00016 0.00456 0.00129 0.00865 1.92621 A13 2.12102 0.00009 0.00299 -0.00109 0.00463 2.12565 A14 2.00236 -0.00015 0.00185 0.00179 0.00633 2.00869 A15 2.15974 0.00006 -0.00489 -0.00081 -0.01108 2.14866 A16 2.12404 0.00020 -0.00020 -0.00233 -0.00089 2.12316 A17 2.14946 -0.00027 0.00712 0.00129 0.00513 2.15459 A18 2.00958 0.00008 -0.00697 0.00098 -0.00437 2.00521 A19 1.95593 -0.00007 0.01025 0.00174 0.00913 1.96506 A20 1.91744 -0.00005 0.00077 -0.00135 0.00007 1.91750 A21 1.91679 0.00006 -0.00339 0.00015 -0.00229 1.91450 A22 1.89530 0.00012 -0.00290 0.00082 -0.00139 1.89391 A23 1.92567 -0.00005 -0.00568 -0.00065 -0.00526 1.92041 A24 1.84959 -0.00001 0.00041 -0.00087 -0.00084 1.84875 A25 1.98122 0.00006 -0.02050 -0.00155 -0.02992 1.95130 A26 1.91106 -0.00020 0.00321 0.00144 0.00757 1.91863 A27 1.91263 0.00007 0.00254 0.00199 0.00595 1.91858 A28 1.91283 -0.00006 0.01124 -0.00035 0.01353 1.92636 A29 1.89184 0.00015 0.00233 -0.00015 0.00434 1.89618 A30 1.84956 -0.00003 0.00287 -0.00139 0.00038 1.84995 D1 3.04932 -0.00005 0.08329 -0.00170 0.08253 3.13185 D2 1.01809 -0.00008 0.07128 0.00026 0.07133 1.08943 D3 -1.11819 0.00026 0.07661 -0.00019 0.07583 -1.04236 D4 1.01270 -0.00003 0.08101 -0.00103 0.08034 1.09303 D5 -1.01853 -0.00006 0.06899 0.00093 0.06914 -0.94939 D6 3.12837 0.00028 0.07433 0.00049 0.07364 -3.08117 D7 -1.12266 0.00019 0.08315 -0.00115 0.08166 -1.04100 D8 3.12930 0.00016 0.07114 0.00081 0.07046 -3.08342 D9 0.99302 0.00050 0.07647 0.00036 0.07496 1.06798 D10 1.29217 -0.00003 0.05374 0.00946 0.06302 1.35519 D11 -2.88244 0.00005 0.05737 0.01073 0.06739 -2.81504 D12 -0.85465 0.00005 0.05636 0.00898 0.06509 -0.78955 D13 -2.95629 0.00000 0.05479 0.00994 0.06512 -2.89117 D14 -0.84771 0.00008 0.05842 0.01120 0.06950 -0.77822 D15 1.18008 0.00007 0.05741 0.00945 0.06719 1.24727 D16 -0.82041 -0.00017 0.05499 0.00930 0.06506 -0.75536 D17 1.28816 -0.00009 0.05862 0.01056 0.06944 1.35760 D18 -2.96723 -0.00010 0.05761 0.00881 0.06713 -2.90010 D19 -0.66072 -0.00051 -0.16896 -0.01219 -0.18025 -0.84097 D20 -2.80443 -0.00033 -0.17162 -0.01172 -0.18235 -2.98678 D21 1.45703 -0.00023 -0.17829 -0.01199 -0.19059 1.26644 D22 1.45568 -0.00023 -0.17500 -0.01145 -0.18671 1.26897 D23 -0.68803 -0.00005 -0.17766 -0.01098 -0.18881 -0.87685 D24 -2.70975 0.00005 -0.18433 -0.01125 -0.19705 -2.90680 D25 -2.79807 -0.00025 -0.16628 -0.01093 -0.17637 -2.97445 D26 1.34140 -0.00007 -0.16893 -0.01046 -0.17848 1.16292 D27 -0.68032 0.00004 -0.17561 -0.01073 -0.18672 -0.86704 D28 0.00528 0.00004 -0.00616 0.00997 0.00336 0.00864 D29 3.13085 0.00017 -0.00905 0.00514 -0.00474 3.12611 D30 3.13418 -0.00007 -0.00478 -0.00085 -0.00589 3.12829 D31 -0.02343 0.00006 -0.00767 -0.00568 -0.01399 -0.03742 D32 -2.97225 0.00020 0.14580 0.00480 0.14968 -2.82257 D33 -0.82951 -0.00006 0.14406 0.00532 0.14836 -0.68116 D34 1.18159 -0.00003 0.15472 0.00339 0.15863 1.34022 D35 0.18126 0.00030 0.14448 0.01497 0.15836 0.33961 D36 2.32399 0.00004 0.14274 0.01549 0.15704 2.48103 D37 -1.94809 0.00006 0.15340 0.01356 0.16731 -1.78078 D38 0.34969 -0.00017 -0.09349 -0.00674 -0.10033 0.24936 D39 -1.77165 -0.00015 -0.09907 -0.00672 -0.10537 -1.87701 D40 2.49148 -0.00018 -0.09476 -0.00579 -0.10069 2.39079 D41 -2.80696 -0.00004 -0.09617 -0.01131 -0.10790 -2.91487 D42 1.35489 -0.00002 -0.10175 -0.01129 -0.11295 1.24194 D43 -0.66517 -0.00005 -0.09743 -0.01036 -0.10826 -0.77344 Item Value Threshold Converged? Maximum Force 0.000905 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.362134 0.001800 NO RMS Displacement 0.090346 0.001200 NO Predicted change in Energy=-1.486439D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.601714 -1.271811 -0.247499 2 1 0 0.590088 -1.283022 -1.354973 3 1 0 1.072039 -2.219951 0.067555 4 6 0 -0.835681 -1.185347 0.281848 5 1 0 -0.828047 -1.184084 1.388714 6 1 0 -1.415153 -2.074212 -0.024126 7 6 0 -0.637896 1.300940 -0.038200 8 1 0 -1.155365 2.257413 -0.085944 9 6 0 0.682642 1.223471 0.156044 10 1 0 1.294778 2.115046 0.282599 11 6 0 1.431507 -0.075978 0.247369 12 1 0 1.731502 -0.236482 1.304297 13 6 0 -1.509812 0.095410 -0.232843 14 1 0 -2.484576 0.238694 0.273502 15 1 0 -1.739028 -0.006056 -1.314996 16 1 0 2.375032 -0.011694 -0.330086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107592 0.000000 3 H 1.104280 1.770226 0.000000 4 C 1.534206 2.172911 2.180762 0.000000 5 H 2.174650 3.090099 2.535510 1.106893 0.000000 6 H 2.182085 2.533402 2.493145 1.104305 1.770068 7 C 2.863475 3.149396 3.915576 2.514592 2.871861 8 H 3.945738 4.146290 5.003166 3.477077 3.758411 9 C 2.528998 2.928182 3.466499 2.850182 3.098060 10 H 3.497448 3.837329 4.346038 3.928288 4.076043 11 C 1.537357 2.175417 2.181322 2.524288 2.763359 12 H 2.180917 3.077302 2.428697 2.921673 2.730635 13 C 2.515561 2.751150 3.480961 1.536130 2.175167 14 H 3.475378 3.797513 4.328609 2.178719 2.451954 15 H 2.867187 2.656506 3.835998 2.180980 3.086694 16 H 2.177011 2.419234 2.594669 3.472838 3.819488 6 7 8 9 10 6 H 0.000000 7 C 3.463521 0.000000 8 H 4.339849 1.088528 0.000000 9 C 3.912534 1.336994 2.122701 0.000000 10 H 4.998769 2.121534 2.481792 1.088867 0.000000 11 C 3.488570 2.501976 3.499674 1.502567 2.195569 12 H 3.878582 3.127301 4.060330 2.133086 2.600823 13 C 2.181692 1.500475 2.195784 2.496119 3.494328 14 H 2.565498 2.153079 2.443610 3.318863 4.219513 15 H 2.459372 2.133293 2.640932 3.088719 4.031793 16 H 4.325864 3.299386 4.203826 2.150847 2.462794 11 12 13 14 15 11 C 0.000000 12 H 1.110341 0.000000 13 C 2.985185 3.602647 0.000000 14 H 3.928792 4.366193 1.107737 0.000000 15 H 3.535274 4.354121 1.110806 1.771742 0.000000 16 H 1.108074 1.770839 3.887537 4.903346 4.230316 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.714374 -1.185349 -0.308907 2 1 0 0.613162 -1.220082 -1.411318 3 1 0 1.278401 -2.089812 -0.020374 4 6 0 -0.677389 -1.193622 0.336630 5 1 0 -0.579450 -1.169112 1.438909 6 1 0 -1.211879 -2.128649 0.092631 7 6 0 -0.692762 1.293389 -0.034465 8 1 0 -1.282422 2.208187 -0.052845 9 6 0 0.641317 1.316902 0.050587 10 1 0 1.193406 2.253346 0.113054 11 6 0 1.490142 0.077973 0.098119 12 1 0 1.886651 -0.038414 1.128696 13 6 0 -1.485136 0.023467 -0.138697 14 1 0 -2.423238 0.105280 0.444699 15 1 0 -1.793787 -0.116687 -1.196517 16 1 0 2.375876 0.199379 -0.556529 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7200729 4.5502237 2.5571753 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5362103211 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999767 0.005827 -0.001261 -0.020754 Ang= 2.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.608756997897E-02 A.U. after 13 cycles NFock= 12 Conv=0.21D-08 -V/T= 0.9997 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 0.000522674 -0.000241268 0.000261610 2 1 0.000140955 -0.000121087 0.000270567 3 1 0.000152746 0.000019073 0.000131589 4 6 -0.000328391 -0.000732294 -0.000712940 5 1 -0.000099698 -0.000089131 0.000012039 6 1 0.000006007 0.000014647 -0.000168067 7 6 0.000024974 0.000706696 -0.000675750 8 1 0.000166702 -0.000098003 -0.000023757 9 6 0.000678076 -0.000336519 0.000501706 10 1 -0.000031326 -0.000234898 -0.000084589 11 6 0.000014193 0.000786228 -0.000405352 12 1 -0.000013355 -0.000064830 -0.000007222 13 6 -0.001115607 0.000254331 0.000673218 14 1 0.000224685 0.000038420 -0.000010123 15 1 -0.000207664 -0.000016760 0.000191260 16 1 -0.000134971 0.000115395 0.000045814 ------------------------------------------------------------------- Cartesian Forces: Max 0.001115607 RMS 0.000363589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000740789 RMS 0.000203565 Search for a local minimum. Step number 21 out of a maximum of 99 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 15 20 21 DE= -7.32D-05 DEPred=-1.49D-04 R= 4.93D-01 Trust test= 4.93D-01 RLast= 7.87D-01 DXMaxT set to 6.31D-01 ITU= 0 -1 1 1 1 -1 -1 1 0 0 1 1 0 0 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00128 0.00376 0.00824 0.01375 0.01738 Eigenvalues --- 0.02938 0.03489 0.04127 0.04285 0.04835 Eigenvalues --- 0.05209 0.05423 0.05756 0.07318 0.07876 Eigenvalues --- 0.08132 0.09193 0.09470 0.09722 0.11566 Eigenvalues --- 0.12125 0.15185 0.16031 0.17972 0.18355 Eigenvalues --- 0.20578 0.27128 0.27979 0.28751 0.29797 Eigenvalues --- 0.32064 0.33146 0.36270 0.36854 0.37225 Eigenvalues --- 0.37233 0.37273 0.37319 0.37333 0.37493 Eigenvalues --- 0.39037 0.70431 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.72749233D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.45052 1.17168 -0.09971 -0.84245 0.31996 Iteration 1 RMS(Cart)= 0.03919542 RMS(Int)= 0.00080548 Iteration 2 RMS(Cart)= 0.00101085 RMS(Int)= 0.00013984 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00013984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09305 -0.00027 0.00038 -0.00089 -0.00052 2.09253 R2 2.08679 0.00009 0.00009 0.00062 0.00071 2.08749 R3 2.89923 0.00065 0.00071 0.00015 0.00087 2.90010 R4 2.90518 0.00023 -0.00090 0.00017 -0.00079 2.90440 R5 2.09172 0.00001 0.00001 0.00021 0.00021 2.09194 R6 2.08683 0.00003 0.00060 0.00023 0.00083 2.08766 R7 2.90287 0.00069 0.00223 -0.00018 0.00219 2.90505 R8 2.05702 -0.00016 0.00025 -0.00016 0.00009 2.05711 R9 2.52655 0.00052 -0.00014 0.00013 -0.00006 2.52649 R10 2.83549 0.00074 0.00035 0.00038 0.00080 2.83629 R11 2.05766 -0.00022 -0.00045 -0.00025 -0.00069 2.05697 R12 2.83944 -0.00050 -0.00252 -0.00081 -0.00347 2.83597 R13 2.09824 0.00000 -0.00019 0.00032 0.00013 2.09837 R14 2.09396 -0.00013 -0.00036 -0.00008 -0.00044 2.09352 R15 2.09332 -0.00020 0.00149 -0.00092 0.00057 2.09389 R16 2.09912 -0.00014 -0.00050 0.00005 -0.00045 2.09867 A1 1.85569 -0.00001 0.00038 -0.00016 0.00027 1.85595 A2 1.91318 0.00001 -0.00073 0.00041 -0.00038 1.91280 A3 1.91283 -0.00014 -0.00163 0.00037 -0.00128 1.91154 A4 1.92729 0.00010 -0.00229 -0.00029 -0.00266 1.92462 A5 1.92425 0.00000 -0.00200 -0.00045 -0.00258 1.92167 A6 1.92921 0.00004 0.00599 0.00011 0.00635 1.93557 A7 1.91625 -0.00019 -0.00327 -0.00018 -0.00360 1.91265 A8 1.92908 0.00009 -0.00467 0.00010 -0.00476 1.92432 A9 1.92042 0.00018 0.01515 0.00050 0.01622 1.93664 A10 1.85626 0.00004 -0.00032 -0.00025 -0.00046 1.85580 A11 1.91466 -0.00017 -0.00284 -0.00009 -0.00304 1.91162 A12 1.92621 0.00004 -0.00479 -0.00011 -0.00514 1.92108 A13 2.12565 -0.00008 -0.00183 -0.00041 -0.00245 2.12320 A14 2.00869 0.00011 -0.00341 0.00027 -0.00334 2.00535 A15 2.14866 -0.00002 0.00530 0.00014 0.00587 2.15453 A16 2.12316 0.00000 0.00075 -0.00014 0.00050 2.12366 A17 2.15459 0.00021 -0.00172 0.00024 -0.00126 2.15333 A18 2.00521 -0.00021 0.00104 -0.00006 0.00088 2.00608 A19 1.96506 0.00019 -0.00284 0.00051 -0.00218 1.96288 A20 1.91750 -0.00007 0.00038 -0.00059 -0.00024 1.91726 A21 1.91450 -0.00001 -0.00017 0.00049 0.00026 1.91476 A22 1.89391 -0.00008 0.00122 0.00005 0.00123 1.89515 A23 1.92041 -0.00008 0.00098 -0.00035 0.00057 1.92098 A24 1.84875 0.00004 0.00067 -0.00017 0.00052 1.84927 A25 1.95130 -0.00020 0.01441 -0.00075 0.01431 1.96561 A26 1.91863 0.00016 -0.00461 0.00038 -0.00450 1.91413 A27 1.91858 -0.00002 -0.00241 0.00020 -0.00230 1.91628 A28 1.92636 0.00016 -0.00730 0.00087 -0.00665 1.91972 A29 1.89618 -0.00003 -0.00082 0.00002 -0.00099 1.89519 A30 1.84995 -0.00007 -0.00012 -0.00072 -0.00074 1.84921 D1 3.13185 0.00000 -0.04078 -0.00148 -0.04234 3.08951 D2 1.08943 0.00001 -0.03571 -0.00113 -0.03682 1.05261 D3 -1.04236 -0.00022 -0.03670 -0.00139 -0.03806 -1.08042 D4 1.09303 -0.00005 -0.03948 -0.00137 -0.04088 1.05216 D5 -0.94939 -0.00004 -0.03441 -0.00102 -0.03536 -0.98475 D6 -3.08117 -0.00027 -0.03540 -0.00128 -0.03660 -3.11777 D7 -1.04100 -0.00014 -0.03944 -0.00068 -0.04010 -1.08110 D8 -3.08342 -0.00013 -0.03437 -0.00033 -0.03458 -3.11801 D9 1.06798 -0.00036 -0.03536 -0.00059 -0.03582 1.03215 D10 1.35519 0.00009 -0.02280 0.00343 -0.01936 1.33583 D11 -2.81504 0.00007 -0.02290 0.00343 -0.01942 -2.83446 D12 -0.78955 0.00008 -0.02197 0.00317 -0.01878 -0.80833 D13 -2.89117 0.00000 -0.02445 0.00320 -0.02130 -2.91247 D14 -0.77822 -0.00002 -0.02456 0.00319 -0.02136 -0.79957 D15 1.24727 -0.00002 -0.02363 0.00293 -0.02071 1.22656 D16 -0.75536 0.00015 -0.02466 0.00261 -0.02213 -0.77749 D17 1.35760 0.00013 -0.02477 0.00260 -0.02219 1.33541 D18 -2.90010 0.00013 -0.02384 0.00234 -0.02154 -2.92164 D19 -0.84097 0.00047 0.08067 -0.00087 0.07976 -0.76120 D20 -2.98678 0.00028 0.08341 -0.00174 0.08162 -2.90517 D21 1.26644 0.00028 0.08761 -0.00120 0.08645 1.35289 D22 1.26897 0.00024 0.08448 -0.00083 0.08369 1.35266 D23 -0.87685 0.00005 0.08723 -0.00170 0.08554 -0.79130 D24 -2.90680 0.00006 0.09142 -0.00117 0.09038 -2.81643 D25 -2.97445 0.00020 0.07964 -0.00125 0.07833 -2.89611 D26 1.16292 0.00002 0.08239 -0.00212 0.08019 1.24311 D27 -0.86704 0.00002 0.08658 -0.00159 0.08502 -0.78202 D28 0.00864 -0.00005 -0.00069 -0.00070 -0.00134 0.00729 D29 3.12611 -0.00006 0.00495 0.00109 0.00613 3.13224 D30 3.12829 0.00006 0.00495 -0.00039 0.00460 3.13290 D31 -0.03742 0.00005 0.01059 0.00141 0.01208 -0.02534 D32 -2.82257 -0.00019 -0.06641 0.00074 -0.06558 -2.88816 D33 -0.68116 0.00000 -0.06760 0.00133 -0.06617 -0.74733 D34 1.34022 -0.00001 -0.07221 0.00096 -0.07128 1.26894 D35 0.33961 -0.00029 -0.07172 0.00045 -0.07117 0.26844 D36 2.48103 -0.00011 -0.07291 0.00104 -0.07175 2.40927 D37 -1.78078 -0.00012 -0.07752 0.00067 -0.07686 -1.85764 D38 0.24936 0.00003 0.03888 -0.00290 0.03600 0.28536 D39 -1.87701 0.00005 0.03942 -0.00253 0.03686 -1.84015 D40 2.39079 0.00009 0.03739 -0.00216 0.03523 2.42602 D41 -2.91487 0.00002 0.04417 -0.00121 0.04301 -2.87185 D42 1.24194 0.00004 0.04471 -0.00084 0.04388 1.28582 D43 -0.77344 0.00008 0.04269 -0.00048 0.04224 -0.73119 Item Value Threshold Converged? Maximum Force 0.000741 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.161131 0.001800 NO RMS Displacement 0.039152 0.001200 NO Predicted change in Energy=-1.234018D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.611428 -1.268628 -0.245445 2 1 0 0.618136 -1.276933 -1.352712 3 1 0 1.082012 -2.215177 0.075268 4 6 0 -0.835826 -1.196331 0.259958 5 1 0 -0.845403 -1.242256 1.365971 6 1 0 -1.408206 -2.073116 -0.092298 7 6 0 -0.631298 1.303123 -0.059118 8 1 0 -1.142183 2.261073 -0.138618 9 6 0 0.688926 1.226294 0.137288 10 1 0 1.305539 2.118250 0.232354 11 6 0 1.430567 -0.072190 0.264197 12 1 0 1.696945 -0.224748 1.331334 13 6 0 -1.517072 0.100457 -0.206411 14 1 0 -2.458080 0.251541 0.358769 15 1 0 -1.813085 0.007309 -1.272744 16 1 0 2.391344 -0.016330 -0.284533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107319 0.000000 3 H 1.104655 1.770483 0.000000 4 C 1.534668 2.172834 2.179510 0.000000 5 H 2.172489 3.087779 2.515436 1.107007 0.000000 6 H 2.179353 2.515674 2.499890 1.104742 1.770204 7 C 2.862339 3.145021 3.915601 2.528026 2.925008 8 H 3.942760 4.134034 5.002960 3.493761 3.824288 9 C 2.525298 2.913977 3.464404 2.865141 3.155561 10 H 3.490133 3.809492 4.342031 3.946221 4.147848 11 C 1.536941 2.173901 2.179353 2.529872 2.786216 12 H 2.180427 3.078153 2.432622 2.916633 2.738623 13 C 2.531092 2.787530 3.492384 1.537288 2.174029 14 H 3.478199 3.837774 4.324041 2.176650 2.417977 15 H 2.926025 2.750728 3.890780 2.180128 3.075815 16 H 2.176667 2.423715 2.584325 3.479009 3.834526 6 7 8 9 10 6 H 0.000000 7 C 3.464632 0.000000 8 H 4.342593 1.088574 0.000000 9 C 3.916221 1.336963 2.121285 0.000000 10 H 5.003735 2.121491 2.479790 1.088501 0.000000 11 C 3.491337 2.499461 3.496487 1.500733 2.194237 12 H 3.883962 3.112629 4.049779 2.132457 2.617364 13 C 2.179287 1.500899 2.193946 2.500413 3.497304 14 H 2.590314 2.148857 2.452998 3.301946 4.203024 15 H 2.426015 2.132755 2.610710 3.119964 4.055516 16 H 4.324802 3.305772 4.206384 2.149483 2.450016 11 12 13 14 15 11 C 0.000000 12 H 1.110411 0.000000 13 C 2.989959 3.577754 0.000000 14 H 3.903246 4.293829 1.108039 0.000000 15 H 3.590235 4.376686 1.110571 1.771300 0.000000 16 H 1.107843 1.771060 3.910941 4.899236 4.319067 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.696663 -1.195653 -0.313445 2 1 0 0.613430 -1.216916 -1.417427 3 1 0 1.241183 -2.112521 -0.025153 4 6 0 -0.706318 -1.192649 0.308518 5 1 0 -0.623177 -1.225703 1.411903 6 1 0 -1.258420 -2.102189 0.011238 7 6 0 -0.660810 1.310041 -0.045581 8 1 0 -1.226360 2.239099 -0.090262 9 6 0 0.673246 1.304346 0.042339 10 1 0 1.247585 2.228242 0.079555 11 6 0 1.490315 0.047811 0.117950 12 1 0 1.850563 -0.077840 1.160757 13 6 0 -1.490886 0.061251 -0.110343 14 1 0 -2.389302 0.169978 0.529014 15 1 0 -1.867586 -0.059986 -1.148016 16 1 0 2.398818 0.146959 -0.508235 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7103375 4.5408294 2.5437820 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4341006746 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 -0.002561 0.000430 0.010820 Ang= -1.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.618331218331E-02 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 0.9997 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 -0.000113655 -0.000026414 -0.000210054 2 1 -0.000004708 -0.000002531 0.000105499 3 1 0.000006314 -0.000031972 0.000019117 4 6 0.000057402 0.000109238 0.000083962 5 1 0.000008810 0.000010661 0.000029585 6 1 -0.000007724 -0.000008517 -0.000000123 7 6 -0.000020349 -0.000052754 0.000124020 8 1 0.000008333 -0.000014947 -0.000030199 9 6 -0.000056870 0.000047444 -0.000051604 10 1 -0.000023722 0.000000807 0.000015634 11 6 0.000018541 0.000038993 -0.000002049 12 1 0.000037872 -0.000048405 0.000037076 13 6 0.000048380 -0.000020727 -0.000111572 14 1 0.000032395 -0.000016775 -0.000049504 15 1 0.000004154 0.000018973 0.000035955 16 1 0.000004827 -0.000003072 0.000004258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000210054 RMS 0.000055954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105504 RMS 0.000026939 Search for a local minimum. Step number 22 out of a maximum of 99 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 15 19 20 21 22 DE= -9.57D-05 DEPred=-1.23D-04 R= 7.76D-01 TightC=F SS= 1.41D+00 RLast= 3.46D-01 DXNew= 1.0607D+00 1.0388D+00 Trust test= 7.76D-01 RLast= 3.46D-01 DXMaxT set to 1.04D+00 ITU= 1 0 -1 1 1 1 -1 -1 1 0 0 1 1 0 0 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00143 0.00372 0.00816 0.01380 0.01738 Eigenvalues --- 0.02918 0.03457 0.04124 0.04298 0.04814 Eigenvalues --- 0.05197 0.05365 0.05757 0.07388 0.08025 Eigenvalues --- 0.08193 0.09258 0.09549 0.09746 0.11623 Eigenvalues --- 0.12192 0.15233 0.16040 0.18265 0.18653 Eigenvalues --- 0.20565 0.27289 0.28110 0.28780 0.29920 Eigenvalues --- 0.32100 0.33116 0.36273 0.36870 0.37217 Eigenvalues --- 0.37231 0.37270 0.37301 0.37332 0.37468 Eigenvalues --- 0.39057 0.70475 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.46940403D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03648 0.06489 -0.13801 -0.08797 0.12461 Iteration 1 RMS(Cart)= 0.00459673 RMS(Int)= 0.00003193 Iteration 2 RMS(Cart)= 0.00001329 RMS(Int)= 0.00003022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09253 -0.00011 -0.00001 -0.00033 -0.00034 2.09219 R2 2.08749 0.00004 -0.00001 0.00013 0.00013 2.08762 R3 2.90010 -0.00006 -0.00015 0.00011 -0.00004 2.90006 R4 2.90440 0.00005 0.00013 0.00015 0.00027 2.90467 R5 2.09194 0.00003 -0.00005 0.00008 0.00003 2.09197 R6 2.08766 0.00001 0.00001 0.00000 0.00001 2.08767 R7 2.90505 -0.00005 -0.00021 -0.00007 -0.00025 2.90481 R8 2.05711 -0.00001 -0.00001 -0.00009 -0.00010 2.05700 R9 2.52649 -0.00006 0.00004 -0.00004 -0.00001 2.52649 R10 2.83629 -0.00008 -0.00004 -0.00010 -0.00013 2.83616 R11 2.05697 -0.00001 0.00006 -0.00007 0.00000 2.05697 R12 2.83597 0.00005 0.00038 -0.00010 0.00025 2.83622 R13 2.09837 0.00005 -0.00006 0.00014 0.00008 2.09845 R14 2.09352 0.00000 0.00016 -0.00007 0.00008 2.09360 R15 2.09389 -0.00006 0.00011 -0.00035 -0.00024 2.09366 R16 2.09867 -0.00004 -0.00011 -0.00003 -0.00013 2.09854 A1 1.85595 0.00000 -0.00006 0.00002 -0.00003 1.85592 A2 1.91280 0.00000 0.00008 0.00007 0.00014 1.91294 A3 1.91154 0.00003 0.00023 0.00001 0.00024 1.91178 A4 1.92462 0.00001 0.00008 -0.00003 0.00003 1.92465 A5 1.92167 -0.00001 0.00004 -0.00012 -0.00011 1.92157 A6 1.93557 -0.00002 -0.00036 0.00005 -0.00025 1.93532 A7 1.91265 0.00002 0.00039 -0.00001 0.00035 1.91299 A8 1.92432 -0.00002 0.00029 0.00003 0.00028 1.92459 A9 1.93664 0.00000 -0.00149 0.00020 -0.00118 1.93546 A10 1.85580 0.00000 -0.00004 0.00011 0.00009 1.85589 A11 1.91162 0.00001 0.00053 -0.00030 0.00021 1.91183 A12 1.92108 -0.00001 0.00040 -0.00003 0.00032 1.92140 A13 2.12320 0.00000 0.00027 -0.00007 0.00015 2.12336 A14 2.00535 -0.00001 0.00039 0.00005 0.00039 2.00574 A15 2.15453 0.00002 -0.00068 0.00002 -0.00056 2.15397 A16 2.12366 -0.00001 -0.00006 -0.00012 -0.00021 2.12345 A17 2.15333 -0.00001 0.00023 0.00012 0.00041 2.15374 A18 2.00608 0.00002 -0.00018 0.00000 -0.00021 2.00588 A19 1.96288 -0.00003 0.00052 0.00012 0.00068 1.96356 A20 1.91726 -0.00002 -0.00003 -0.00024 -0.00028 1.91698 A21 1.91476 0.00001 -0.00020 0.00009 -0.00012 1.91464 A22 1.89515 0.00004 0.00015 0.00012 0.00027 1.89542 A23 1.92098 0.00001 -0.00041 0.00001 -0.00042 1.92056 A24 1.84927 -0.00001 -0.00007 -0.00011 -0.00017 1.84910 A25 1.96561 0.00000 -0.00152 -0.00012 -0.00149 1.96412 A26 1.91413 -0.00001 0.00032 0.00013 0.00040 1.91453 A27 1.91628 0.00002 0.00051 -0.00005 0.00044 1.91672 A28 1.91972 -0.00001 0.00045 0.00020 0.00061 1.92032 A29 1.89519 0.00001 0.00045 -0.00012 0.00029 1.89549 A30 1.84921 -0.00001 -0.00015 -0.00004 -0.00017 1.84904 D1 3.08951 0.00000 0.00282 -0.00026 0.00254 3.09205 D2 1.05261 -0.00001 0.00247 -0.00040 0.00207 1.05468 D3 -1.08042 0.00003 0.00278 -0.00051 0.00227 -1.07814 D4 1.05216 0.00000 0.00280 -0.00030 0.00248 1.05464 D5 -0.98475 -0.00001 0.00245 -0.00045 0.00201 -0.98274 D6 -3.11777 0.00003 0.00275 -0.00056 0.00221 -3.11556 D7 -1.08110 0.00002 0.00293 -0.00017 0.00277 -1.07833 D8 -3.11801 0.00001 0.00258 -0.00031 0.00230 -3.11571 D9 1.03215 0.00004 0.00289 -0.00042 0.00250 1.03465 D10 1.33583 0.00000 0.00394 0.00096 0.00491 1.34073 D11 -2.83446 0.00001 0.00447 0.00103 0.00551 -2.82896 D12 -0.80833 -0.00001 0.00425 0.00080 0.00506 -0.80327 D13 -2.91247 0.00001 0.00403 0.00092 0.00495 -2.90752 D14 -0.79957 0.00002 0.00456 0.00099 0.00555 -0.79403 D15 1.22656 0.00001 0.00434 0.00076 0.00510 1.23166 D16 -0.77749 0.00000 0.00392 0.00084 0.00474 -0.77275 D17 1.33541 0.00001 0.00444 0.00090 0.00534 1.34075 D18 -2.92164 -0.00001 0.00423 0.00068 0.00489 -2.91675 D19 -0.76120 -0.00006 -0.00823 -0.00028 -0.00852 -0.76972 D20 -2.90517 -0.00004 -0.00799 -0.00055 -0.00855 -2.91372 D21 1.35289 -0.00003 -0.00830 -0.00055 -0.00884 1.34406 D22 1.35266 -0.00003 -0.00835 -0.00036 -0.00871 1.34395 D23 -0.79130 -0.00001 -0.00811 -0.00063 -0.00874 -0.80005 D24 -2.81643 0.00000 -0.00842 -0.00063 -0.00902 -2.82545 D25 -2.89611 -0.00003 -0.00786 -0.00042 -0.00829 -2.90441 D26 1.24311 0.00000 -0.00762 -0.00069 -0.00833 1.23478 D27 -0.78202 0.00000 -0.00793 -0.00069 -0.00861 -0.79063 D28 0.00729 0.00002 0.00089 0.00014 0.00104 0.00833 D29 3.13224 0.00002 0.00071 -0.00014 0.00059 3.13283 D30 3.13290 0.00000 0.00003 0.00004 0.00008 3.13297 D31 -0.02534 0.00000 -0.00015 -0.00024 -0.00038 -0.02572 D32 -2.88816 0.00001 0.00639 0.00048 0.00688 -2.88127 D33 -0.74733 -0.00001 0.00607 0.00071 0.00680 -0.74053 D34 1.26894 -0.00002 0.00640 0.00070 0.00710 1.27604 D35 0.26844 0.00003 0.00720 0.00057 0.00779 0.27623 D36 2.40927 0.00001 0.00688 0.00080 0.00770 2.41697 D37 -1.85764 0.00000 0.00721 0.00079 0.00800 -1.84964 D38 0.28536 -0.00001 -0.00555 -0.00046 -0.00601 0.27935 D39 -1.84015 0.00001 -0.00596 -0.00031 -0.00628 -1.84643 D40 2.42602 -0.00001 -0.00574 -0.00026 -0.00599 2.42003 D41 -2.87185 -0.00001 -0.00572 -0.00072 -0.00644 -2.87829 D42 1.28582 0.00001 -0.00613 -0.00058 -0.00671 1.27911 D43 -0.73119 -0.00001 -0.00591 -0.00052 -0.00642 -0.73762 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.017965 0.001800 NO RMS Displacement 0.004598 0.001200 NO Predicted change in Energy=-1.420417D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.610503 -1.269294 -0.245114 2 1 0 0.615967 -1.279694 -1.352193 3 1 0 1.080940 -2.215571 0.076847 4 6 0 -0.836049 -1.195089 0.261960 5 1 0 -0.844477 -1.236256 1.368184 6 1 0 -1.409133 -2.073127 -0.086015 7 6 0 -0.632132 1.303056 -0.056506 8 1 0 -1.143519 2.260946 -0.132684 9 6 0 0.688066 1.226072 0.139988 10 1 0 1.303948 2.118058 0.239394 11 6 0 1.430918 -0.072366 0.261743 12 1 0 1.702962 -0.226200 1.327309 13 6 0 -1.516472 0.100132 -0.209510 14 1 0 -2.461301 0.250288 0.349262 15 1 0 -1.805403 0.006400 -1.277659 16 1 0 2.388923 -0.015016 -0.291746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107141 0.000000 3 H 1.104721 1.770373 0.000000 4 C 1.534648 2.172785 2.179563 0.000000 5 H 2.172738 3.087918 2.516712 1.107023 0.000000 6 H 2.179539 2.516699 2.499455 1.104745 1.770278 7 C 2.862988 3.147564 3.915755 2.526605 2.919407 8 H 3.943581 4.137526 5.003131 3.492057 3.817389 9 C 2.526098 2.917305 3.464570 2.863534 3.149637 10 H 3.491385 3.814602 4.342407 3.944242 4.140208 11 C 1.537083 2.174069 2.179449 2.529753 2.785010 12 H 2.180373 3.077521 2.430671 2.918954 2.740681 13 C 2.529944 2.785128 3.491565 1.537158 2.174081 14 H 3.478274 3.834759 4.324597 2.176736 2.421184 15 H 2.920641 2.742740 3.886234 2.180286 3.077021 16 H 2.176733 2.422258 2.586334 3.478449 3.834277 6 7 8 9 10 6 H 0.000000 7 C 3.464566 0.000000 8 H 4.342456 1.088518 0.000000 9 C 3.915870 1.336959 2.121324 0.000000 10 H 5.003272 2.121365 2.479708 1.088500 0.000000 11 C 3.491400 2.499849 3.496805 1.500865 2.194215 12 H 3.885069 3.115483 4.052151 2.132801 2.615018 13 C 2.179410 1.500831 2.194109 2.499975 3.496900 14 H 2.587428 2.149146 2.451850 3.303704 4.204490 15 H 2.429296 2.132861 2.613816 3.116842 4.053222 16 H 4.324740 3.304456 4.205170 2.149328 2.451385 11 12 13 14 15 11 C 0.000000 12 H 1.110452 0.000000 13 C 2.989807 3.582326 0.000000 14 H 3.906550 4.304033 1.107915 0.000000 15 H 3.584653 4.375909 1.110499 1.771033 0.000000 16 H 1.107887 1.771011 3.907958 4.899587 4.308695 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.700181 -1.194145 -0.312280 2 1 0 0.615830 -1.218834 -1.415927 3 1 0 1.247896 -2.108550 -0.021970 4 6 0 -0.702024 -1.193575 0.311389 5 1 0 -0.617787 -1.220544 1.414872 6 1 0 -1.251217 -2.106553 0.019295 7 6 0 -0.665860 1.307614 -0.044254 8 1 0 -1.234913 2.234586 -0.086356 9 6 0 0.668205 1.306548 0.043651 10 1 0 1.238909 2.232544 0.084388 11 6 0 1.490490 0.053016 0.115067 12 1 0 1.856845 -0.071422 1.155933 13 6 0 -1.490554 0.055592 -0.113651 14 1 0 -2.393569 0.160491 0.519622 15 1 0 -1.859976 -0.068103 -1.153572 16 1 0 2.395356 0.156086 -0.515811 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7110418 4.5412239 2.5445529 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4400431457 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000321 -0.000050 -0.001747 Ang= 0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.618501474469E-02 A.U. after 9 cycles NFock= 8 Conv=0.80D-08 -V/T= 0.9997 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 -0.000039796 -0.000020237 -0.000060792 2 1 -0.000001473 0.000001824 0.000037521 3 1 0.000000923 -0.000003330 0.000007945 4 6 0.000024055 0.000007842 0.000009218 5 1 0.000006995 0.000005059 0.000013586 6 1 0.000002209 -0.000000453 -0.000002391 7 6 0.000006086 -0.000003422 0.000015597 8 1 0.000000460 -0.000001454 -0.000004243 9 6 0.000001622 -0.000012231 0.000000379 10 1 -0.000001777 -0.000000197 0.000001047 11 6 -0.000001276 0.000045054 -0.000011774 12 1 0.000009989 -0.000013399 0.000012698 13 6 -0.000008907 -0.000000686 -0.000019934 14 1 0.000005223 -0.000007098 -0.000010552 15 1 0.000000351 0.000005464 0.000004740 16 1 -0.000004683 -0.000002735 0.000006956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060792 RMS 0.000015843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037543 RMS 0.000007146 Search for a local minimum. Step number 23 out of a maximum of 99 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 15 19 20 21 22 23 DE= -1.70D-06 DEPred=-1.42D-06 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 3.91D-02 DXNew= 1.7471D+00 1.1741D-01 Trust test= 1.20D+00 RLast= 3.91D-02 DXMaxT set to 1.04D+00 ITU= 1 1 0 -1 1 1 1 -1 -1 1 0 0 1 1 0 0 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00119 0.00366 0.00812 0.01387 0.01705 Eigenvalues --- 0.02918 0.03455 0.04117 0.04243 0.04814 Eigenvalues --- 0.05177 0.05389 0.05749 0.07387 0.08017 Eigenvalues --- 0.08194 0.09218 0.09524 0.09740 0.11626 Eigenvalues --- 0.12152 0.15242 0.16044 0.18222 0.18633 Eigenvalues --- 0.20574 0.27360 0.28316 0.28787 0.29881 Eigenvalues --- 0.32016 0.33032 0.36234 0.36784 0.36963 Eigenvalues --- 0.37222 0.37242 0.37281 0.37350 0.37433 Eigenvalues --- 0.39040 0.70556 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.24452528D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23492 -0.21493 -0.01009 -0.01940 0.00949 Iteration 1 RMS(Cart)= 0.00129986 RMS(Int)= 0.00000827 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000823 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09219 -0.00004 -0.00009 -0.00006 -0.00015 2.09205 R2 2.08762 0.00001 0.00004 -0.00001 0.00003 2.08765 R3 2.90006 -0.00003 0.00000 -0.00008 -0.00008 2.89998 R4 2.90467 0.00002 0.00007 0.00004 0.00011 2.90478 R5 2.09197 0.00001 0.00001 0.00003 0.00004 2.09201 R6 2.08767 0.00000 0.00001 -0.00001 -0.00001 2.08766 R7 2.90481 0.00000 -0.00008 0.00008 -0.00001 2.90480 R8 2.05700 0.00000 -0.00003 0.00001 -0.00002 2.05698 R9 2.52649 -0.00001 0.00001 0.00001 0.00002 2.52650 R10 2.83616 0.00000 -0.00002 0.00005 0.00003 2.83619 R11 2.05697 0.00000 0.00000 0.00001 0.00001 2.05697 R12 2.83622 -0.00002 0.00003 -0.00006 -0.00003 2.83619 R13 2.09845 0.00002 0.00002 0.00003 0.00005 2.09850 R14 2.09360 -0.00001 0.00002 -0.00003 -0.00001 2.09360 R15 2.09366 -0.00001 -0.00006 -0.00001 -0.00007 2.09359 R16 2.09854 -0.00001 -0.00003 0.00001 -0.00002 2.09852 A1 1.85592 0.00000 -0.00001 0.00004 0.00003 1.85595 A2 1.91294 0.00000 0.00005 0.00001 0.00006 1.91300 A3 1.91178 0.00000 0.00007 0.00001 0.00008 1.91186 A4 1.92465 0.00000 0.00002 -0.00002 0.00000 1.92466 A5 1.92157 0.00000 -0.00004 -0.00003 -0.00005 1.92151 A6 1.93532 0.00000 -0.00009 -0.00002 -0.00012 1.93519 A7 1.91299 0.00000 0.00009 -0.00006 0.00004 1.91304 A8 1.92459 -0.00001 0.00010 -0.00003 0.00007 1.92467 A9 1.93546 0.00000 -0.00033 0.00001 -0.00035 1.93511 A10 1.85589 0.00000 0.00002 0.00005 0.00007 1.85596 A11 1.91183 0.00000 0.00006 -0.00001 0.00006 1.91189 A12 1.92140 0.00000 0.00008 0.00004 0.00013 1.92152 A13 2.12336 0.00000 0.00003 0.00001 0.00005 2.12341 A14 2.00574 0.00000 0.00009 0.00000 0.00011 2.00585 A15 2.15397 0.00000 -0.00013 -0.00001 -0.00016 2.15381 A16 2.12345 0.00000 -0.00005 0.00000 -0.00004 2.12342 A17 2.15374 0.00000 0.00011 0.00001 0.00011 2.15384 A18 2.00588 0.00000 -0.00007 -0.00001 -0.00007 2.00581 A19 1.96356 0.00000 0.00018 0.00003 0.00020 1.96376 A20 1.91698 -0.00001 -0.00007 -0.00005 -0.00012 1.91686 A21 1.91464 0.00000 -0.00002 -0.00001 -0.00003 1.91461 A22 1.89542 0.00001 0.00006 0.00002 0.00008 1.89550 A23 1.92056 0.00000 -0.00012 0.00004 -0.00007 1.92049 A24 1.84910 0.00000 -0.00004 -0.00004 -0.00008 1.84902 A25 1.96412 -0.00001 -0.00041 -0.00003 -0.00048 1.96365 A26 1.91453 0.00000 0.00009 0.00001 0.00012 1.91464 A27 1.91672 0.00001 0.00012 0.00001 0.00014 1.91686 A28 1.92032 0.00000 0.00018 0.00005 0.00025 1.92057 A29 1.89549 0.00000 0.00008 -0.00004 0.00005 1.89554 A30 1.84904 0.00000 -0.00005 0.00000 -0.00005 1.84899 D1 3.09205 0.00000 0.00085 0.00003 0.00089 3.09294 D2 1.05468 0.00000 0.00071 0.00003 0.00073 1.05541 D3 -1.07814 0.00000 0.00077 0.00000 0.00076 -1.07738 D4 1.05464 0.00000 0.00081 -0.00001 0.00080 1.05545 D5 -0.98274 0.00000 0.00068 -0.00002 0.00065 -0.98209 D6 -3.11556 0.00000 0.00074 -0.00005 0.00068 -3.11488 D7 -1.07833 0.00000 0.00091 0.00005 0.00095 -1.07738 D8 -3.11571 0.00000 0.00077 0.00004 0.00080 -3.11491 D9 1.03465 0.00001 0.00083 0.00001 0.00083 1.03548 D10 1.34073 0.00000 0.00126 0.00003 0.00128 1.34202 D11 -2.82896 0.00000 0.00141 0.00004 0.00144 -2.82752 D12 -0.80327 0.00000 0.00130 -0.00004 0.00126 -0.80201 D13 -2.90752 0.00000 0.00127 0.00007 0.00134 -2.90618 D14 -0.79403 0.00001 0.00142 0.00008 0.00150 -0.79253 D15 1.23166 0.00000 0.00131 0.00000 0.00132 1.23298 D16 -0.77275 0.00000 0.00121 0.00001 0.00123 -0.77152 D17 1.34075 0.00000 0.00136 0.00003 0.00138 1.34213 D18 -2.91675 0.00000 0.00125 -0.00005 0.00120 -2.91555 D19 -0.76972 -0.00001 -0.00243 -0.00003 -0.00245 -0.77217 D20 -2.91372 -0.00001 -0.00245 -0.00008 -0.00252 -2.91625 D21 1.34406 -0.00001 -0.00251 -0.00009 -0.00261 1.34145 D22 1.34395 -0.00001 -0.00248 -0.00010 -0.00259 1.34137 D23 -0.80005 0.00000 -0.00251 -0.00015 -0.00266 -0.80270 D24 -2.82545 0.00000 -0.00257 -0.00016 -0.00274 -2.82819 D25 -2.90441 0.00000 -0.00238 -0.00002 -0.00239 -2.90680 D26 1.23478 0.00000 -0.00240 -0.00007 -0.00246 1.23232 D27 -0.79063 0.00000 -0.00246 -0.00008 -0.00255 -0.79317 D28 0.00833 0.00000 0.00024 -0.00014 0.00010 0.00843 D29 3.13283 0.00000 0.00020 -0.00009 0.00011 3.13294 D30 3.13297 0.00000 -0.00002 -0.00002 -0.00004 3.13293 D31 -0.02572 0.00000 -0.00006 0.00003 -0.00003 -0.02575 D32 -2.88127 0.00000 0.00190 0.00010 0.00200 -2.87927 D33 -0.74053 0.00000 0.00187 0.00013 0.00200 -0.73853 D34 1.27604 0.00000 0.00196 0.00014 0.00210 1.27814 D35 0.27623 0.00000 0.00215 -0.00001 0.00213 0.27837 D36 2.41697 0.00000 0.00212 0.00002 0.00213 2.41911 D37 -1.84964 0.00000 0.00221 0.00003 0.00223 -1.84741 D38 0.27935 0.00000 -0.00165 -0.00004 -0.00169 0.27766 D39 -1.84643 0.00000 -0.00171 -0.00002 -0.00173 -1.84816 D40 2.42003 0.00000 -0.00163 0.00000 -0.00164 2.41839 D41 -2.87829 0.00000 -0.00168 0.00001 -0.00168 -2.87997 D42 1.27911 0.00000 -0.00175 0.00003 -0.00172 1.27739 D43 -0.73762 0.00000 -0.00167 0.00005 -0.00163 -0.73924 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.005175 0.001800 NO RMS Displacement 0.001300 0.001200 NO Predicted change in Energy=-6.809823D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.610204 -1.269464 -0.245084 2 1 0 0.615274 -1.280379 -1.352083 3 1 0 1.080624 -2.215660 0.077190 4 6 0 -0.836081 -1.194739 0.262543 5 1 0 -0.844045 -1.234471 1.368843 6 1 0 -1.409347 -2.073171 -0.084124 7 6 0 -0.632353 1.303037 -0.055803 8 1 0 -1.143885 2.260916 -0.130994 9 6 0 0.687838 1.225990 0.140772 10 1 0 1.303560 2.117962 0.241327 11 6 0 1.430976 -0.072404 0.261066 12 1 0 1.704537 -0.226662 1.326210 13 6 0 -1.516327 0.100031 -0.210400 14 1 0 -2.462252 0.249882 0.346524 15 1 0 -1.803221 0.006133 -1.279072 16 1 0 2.388241 -0.014665 -0.293654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107064 0.000000 3 H 1.104737 1.770346 0.000000 4 C 1.534604 2.172736 2.179540 0.000000 5 H 2.172746 3.087905 2.517032 1.107042 0.000000 6 H 2.179550 2.517008 2.499256 1.104742 1.770338 7 C 2.863134 3.148166 3.915764 2.526210 2.917769 8 H 3.943783 4.138413 5.003151 3.491585 3.815383 9 C 2.526301 2.918178 3.464574 2.863055 3.147807 10 H 3.491703 3.815942 4.342455 3.943665 4.137910 11 C 1.537142 2.174125 2.179473 2.529660 2.784472 12 H 2.180359 3.077347 2.430109 2.919469 2.740942 13 C 2.529595 2.784366 3.491316 1.537152 2.174135 14 H 3.478275 3.833814 4.324744 2.176790 2.422196 15 H 2.919058 2.740357 3.884891 2.180374 3.077429 16 H 2.176763 2.421924 2.586845 3.478244 3.833992 6 7 8 9 10 6 H 0.000000 7 C 3.464578 0.000000 8 H 4.342462 1.088508 0.000000 9 C 3.915766 1.336968 2.121353 0.000000 10 H 5.003136 2.121355 2.479727 1.088503 0.000000 11 C 3.491369 2.499914 3.496856 1.500850 2.194157 12 H 3.885217 3.116247 4.052776 2.132871 2.614386 13 C 2.179494 1.500845 2.194185 2.499890 3.496836 14 H 2.586627 2.149310 2.451607 3.304268 4.205012 15 H 2.430338 2.132904 2.614738 3.115988 4.052594 16 H 4.324699 3.304074 4.204835 2.149260 2.451700 11 12 13 14 15 11 C 0.000000 12 H 1.110479 0.000000 13 C 2.989750 3.583554 0.000000 14 H 3.907479 4.306856 1.107878 0.000000 15 H 3.583046 4.375620 1.110489 1.770960 0.000000 16 H 1.107883 1.770975 3.907139 4.899704 4.305791 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.700983 -1.193788 -0.312013 2 1 0 0.616258 -1.219363 -1.415534 3 1 0 1.249509 -2.107560 -0.021180 4 6 0 -0.700919 -1.193743 0.312230 5 1 0 -0.616233 -1.218903 1.415741 6 1 0 -1.249379 -2.107659 0.021706 7 6 0 -0.667106 1.307009 -0.043902 8 1 0 -1.237031 2.233469 -0.085219 9 6 0 0.666967 1.307065 0.044038 10 1 0 1.236800 2.233562 0.085682 11 6 0 1.490508 0.054309 0.114259 12 1 0 1.858508 -0.069893 1.154602 13 6 0 -1.490472 0.054168 -0.114573 14 1 0 -2.394780 0.158047 0.516957 15 1 0 -1.857828 -0.070167 -1.155138 16 1 0 2.394404 0.158341 -0.517845 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7112645 4.5413837 2.5448206 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4421267131 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000090 -0.000020 -0.000431 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.618508047060E-02 A.U. after 9 cycles NFock= 8 Conv=0.21D-08 -V/T= 0.9997 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 0.000003995 -0.000011187 -0.000009425 2 1 0.000002260 0.000001846 0.000005926 3 1 0.000002033 0.000001428 0.000002282 4 6 -0.000008443 -0.000006683 -0.000005703 5 1 -0.000001872 0.000003016 0.000002816 6 1 0.000000091 0.000004080 -0.000001680 7 6 0.000004545 0.000002093 -0.000001880 8 1 0.000000890 -0.000002004 -0.000000543 9 6 -0.000007581 -0.000004625 -0.000002049 10 1 -0.000000590 0.000001696 0.000000588 11 6 0.000005372 0.000012019 -0.000003083 12 1 0.000001407 -0.000002631 0.000002102 13 6 -0.000005444 0.000003782 0.000005898 14 1 0.000003990 -0.000000634 0.000000631 15 1 0.000000807 -0.000000111 0.000002349 16 1 -0.000001459 -0.000002086 0.000001769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012019 RMS 0.000004333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010010 RMS 0.000002150 Search for a local minimum. Step number 24 out of a maximum of 99 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 15 19 20 21 22 23 24 DE= -6.57D-08 DEPred=-6.81D-08 R= 9.65D-01 Trust test= 9.65D-01 RLast= 1.12D-02 DXMaxT set to 1.04D+00 ITU= 0 1 1 0 -1 1 1 1 -1 -1 1 0 0 1 1 0 0 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00123 0.00360 0.00808 0.01389 0.01683 Eigenvalues --- 0.02916 0.03443 0.04103 0.04215 0.04814 Eigenvalues --- 0.05155 0.05434 0.05742 0.07375 0.08036 Eigenvalues --- 0.08204 0.09167 0.09508 0.09729 0.11629 Eigenvalues --- 0.12124 0.15251 0.16039 0.18137 0.18641 Eigenvalues --- 0.20593 0.27484 0.28239 0.28886 0.29750 Eigenvalues --- 0.31871 0.32755 0.35994 0.36604 0.36904 Eigenvalues --- 0.37222 0.37244 0.37281 0.37368 0.37435 Eigenvalues --- 0.39042 0.70516 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.11375790D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90572 0.15182 -0.05816 -0.00395 0.00457 Iteration 1 RMS(Cart)= 0.00025800 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09205 -0.00001 -0.00001 -0.00001 -0.00002 2.09203 R2 2.08765 0.00000 0.00001 0.00000 0.00000 2.08765 R3 2.89998 0.00001 0.00001 0.00002 0.00003 2.90001 R4 2.90478 0.00001 0.00000 0.00002 0.00001 2.90479 R5 2.09201 0.00000 0.00000 0.00001 0.00001 2.09202 R6 2.08766 0.00000 0.00000 -0.00001 0.00000 2.08766 R7 2.90480 0.00000 0.00001 -0.00001 0.00000 2.90480 R8 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 R9 2.52650 0.00000 -0.00001 -0.00001 -0.00001 2.52649 R10 2.83619 0.00000 -0.00001 0.00000 -0.00001 2.83617 R11 2.05697 0.00000 -0.00001 0.00001 0.00000 2.05697 R12 2.83619 0.00000 0.00000 -0.00001 -0.00001 2.83618 R13 2.09850 0.00000 0.00000 0.00001 0.00001 2.09851 R14 2.09360 0.00000 0.00000 -0.00001 -0.00001 2.09359 R15 2.09359 0.00000 -0.00001 0.00000 0.00000 2.09358 R16 2.09852 0.00000 -0.00001 0.00000 -0.00001 2.09851 A1 1.85595 0.00000 0.00000 0.00002 0.00002 1.85598 A2 1.91300 0.00000 0.00000 0.00002 0.00001 1.91301 A3 1.91186 0.00000 -0.00001 -0.00002 -0.00003 1.91184 A4 1.92466 0.00000 -0.00002 0.00001 -0.00001 1.92465 A5 1.92151 0.00000 -0.00001 -0.00002 -0.00003 1.92148 A6 1.93519 0.00000 0.00004 -0.00001 0.00003 1.93522 A7 1.91304 0.00000 -0.00002 0.00001 -0.00001 1.91302 A8 1.92467 0.00000 -0.00003 0.00001 -0.00002 1.92465 A9 1.93511 0.00000 0.00010 0.00000 0.00011 1.93522 A10 1.85596 0.00000 -0.00001 0.00002 0.00002 1.85598 A11 1.91189 0.00000 -0.00003 -0.00002 -0.00005 1.91184 A12 1.92152 0.00000 -0.00003 -0.00002 -0.00005 1.92147 A13 2.12341 0.00000 -0.00002 0.00001 -0.00001 2.12339 A14 2.00585 0.00000 -0.00001 -0.00001 -0.00002 2.00583 A15 2.15381 0.00000 0.00003 0.00000 0.00004 2.15385 A16 2.12342 0.00000 0.00000 -0.00001 -0.00001 2.12341 A17 2.15384 0.00000 -0.00001 0.00000 0.00000 2.15384 A18 2.00581 0.00000 0.00001 0.00000 0.00001 2.00582 A19 1.96376 0.00000 -0.00002 -0.00001 -0.00002 1.96374 A20 1.91686 0.00000 -0.00001 -0.00001 -0.00001 1.91685 A21 1.91461 0.00000 0.00001 -0.00001 -0.00001 1.91461 A22 1.89550 0.00000 0.00001 0.00001 0.00002 1.89553 A23 1.92049 0.00000 0.00001 0.00002 0.00003 1.92052 A24 1.84902 0.00000 0.00000 -0.00001 -0.00001 1.84901 A25 1.96365 0.00000 0.00009 0.00000 0.00009 1.96374 A26 1.91464 0.00000 -0.00002 -0.00002 -0.00004 1.91460 A27 1.91686 0.00000 -0.00001 0.00000 -0.00002 1.91684 A28 1.92057 0.00000 -0.00005 0.00001 -0.00004 1.92053 A29 1.89554 0.00000 -0.00001 0.00000 -0.00001 1.89553 A30 1.84899 0.00000 -0.00001 0.00002 0.00001 1.84900 D1 3.09294 0.00000 -0.00029 0.00006 -0.00023 3.09271 D2 1.05541 0.00000 -0.00025 0.00002 -0.00023 1.05517 D3 -1.07738 0.00000 -0.00026 0.00003 -0.00023 -1.07762 D4 1.05545 0.00000 -0.00027 0.00002 -0.00026 1.05519 D5 -0.98209 0.00000 -0.00024 -0.00002 -0.00026 -0.98235 D6 -3.11488 0.00000 -0.00025 -0.00001 -0.00026 -3.11514 D7 -1.07738 0.00000 -0.00028 0.00004 -0.00023 -1.07762 D8 -3.11491 0.00000 -0.00024 0.00000 -0.00024 -3.11515 D9 1.03548 0.00000 -0.00025 0.00002 -0.00024 1.03524 D10 1.34202 0.00000 -0.00011 -0.00002 -0.00013 1.34188 D11 -2.82752 0.00000 -0.00011 -0.00001 -0.00013 -2.82765 D12 -0.80201 0.00000 -0.00011 -0.00003 -0.00015 -0.80216 D13 -2.90618 0.00000 -0.00013 -0.00001 -0.00014 -2.90632 D14 -0.79253 0.00000 -0.00013 -0.00001 -0.00013 -0.79266 D15 1.23298 0.00000 -0.00012 -0.00003 -0.00015 1.23283 D16 -0.77152 0.00000 -0.00013 -0.00002 -0.00015 -0.77167 D17 1.34213 0.00000 -0.00013 -0.00002 -0.00015 1.34199 D18 -2.91555 0.00000 -0.00013 -0.00004 -0.00017 -2.91571 D19 -0.77217 0.00000 0.00051 0.00001 0.00052 -0.77165 D20 -2.91625 0.00000 0.00053 0.00001 0.00054 -2.91571 D21 1.34145 0.00000 0.00055 0.00000 0.00056 1.34201 D22 1.34137 0.00000 0.00054 0.00000 0.00054 1.34191 D23 -0.80270 0.00000 0.00056 0.00000 0.00056 -0.80215 D24 -2.82819 0.00000 0.00058 0.00000 0.00058 -2.82761 D25 -2.90680 0.00000 0.00051 0.00000 0.00051 -2.90629 D26 1.23232 0.00000 0.00052 0.00001 0.00052 1.23284 D27 -0.79317 0.00000 0.00054 0.00000 0.00055 -0.79263 D28 0.00843 0.00000 0.00004 -0.00001 0.00003 0.00846 D29 3.13294 0.00000 0.00004 -0.00001 0.00004 3.13297 D30 3.13293 0.00000 0.00003 0.00001 0.00005 3.13298 D31 -0.02575 0.00000 0.00004 0.00002 0.00006 -0.02569 D32 -2.87927 0.00000 -0.00044 0.00000 -0.00044 -2.87971 D33 -0.73853 0.00000 -0.00043 -0.00002 -0.00045 -0.73899 D34 1.27814 0.00000 -0.00047 0.00000 -0.00047 1.27767 D35 0.27837 0.00000 -0.00043 -0.00002 -0.00046 0.27791 D36 2.41911 0.00000 -0.00043 -0.00004 -0.00047 2.41863 D37 -1.84741 0.00000 -0.00047 -0.00002 -0.00049 -1.84790 D38 0.27766 0.00000 0.00025 0.00001 0.00026 0.27792 D39 -1.84816 0.00000 0.00026 0.00002 0.00028 -1.84788 D40 2.41839 0.00000 0.00025 0.00001 0.00026 2.41864 D41 -2.87997 0.00000 0.00025 0.00001 0.00027 -2.87970 D42 1.27739 0.00000 0.00026 0.00002 0.00029 1.27768 D43 -0.73924 0.00000 0.00025 0.00001 0.00026 -0.73898 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001078 0.001800 YES RMS Displacement 0.000258 0.001200 YES Predicted change in Energy=-4.527608D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1071 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1047 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5346 -DE/DX = 0.0 ! ! R4 R(1,11) 1.5371 -DE/DX = 0.0 ! ! R5 R(4,5) 1.107 -DE/DX = 0.0 ! ! R6 R(4,6) 1.1047 -DE/DX = 0.0 ! ! R7 R(4,13) 1.5372 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0885 -DE/DX = 0.0 ! ! R9 R(7,9) 1.337 -DE/DX = 0.0 ! ! R10 R(7,13) 1.5008 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0885 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5008 -DE/DX = 0.0 ! ! R13 R(11,12) 1.1105 -DE/DX = 0.0 ! ! R14 R(11,16) 1.1079 -DE/DX = 0.0 ! ! R15 R(13,14) 1.1079 -DE/DX = 0.0 ! ! R16 R(13,15) 1.1105 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.3384 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.6068 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.5417 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.2747 -DE/DX = 0.0 ! ! A5 A(3,1,11) 110.0944 -DE/DX = 0.0 ! ! A6 A(4,1,11) 110.8785 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.6089 -DE/DX = 0.0 ! ! A8 A(1,4,6) 110.2753 -DE/DX = 0.0 ! ! A9 A(1,4,13) 110.8737 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.3388 -DE/DX = 0.0 ! ! A11 A(5,4,13) 109.5431 -DE/DX = 0.0 ! ! A12 A(6,4,13) 110.0951 -DE/DX = 0.0 ! ! A13 A(8,7,9) 121.6622 -DE/DX = 0.0 ! ! A14 A(8,7,13) 114.9268 -DE/DX = 0.0 ! ! A15 A(9,7,13) 123.4045 -DE/DX = 0.0 ! ! A16 A(7,9,10) 121.6628 -DE/DX = 0.0 ! ! A17 A(7,9,11) 123.4062 -DE/DX = 0.0 ! ! A18 A(10,9,11) 114.9244 -DE/DX = 0.0 ! ! A19 A(1,11,9) 112.5151 -DE/DX = 0.0 ! ! A20 A(1,11,12) 109.828 -DE/DX = 0.0 ! ! A21 A(1,11,16) 109.6992 -DE/DX = 0.0 ! ! A22 A(9,11,12) 108.6042 -DE/DX = 0.0 ! ! A23 A(9,11,16) 110.036 -DE/DX = 0.0 ! ! A24 A(12,11,16) 105.9409 -DE/DX = 0.0 ! ! A25 A(4,13,7) 112.5086 -DE/DX = 0.0 ! ! A26 A(4,13,14) 109.7009 -DE/DX = 0.0 ! ! A27 A(4,13,15) 109.8279 -DE/DX = 0.0 ! ! A28 A(7,13,14) 110.0406 -DE/DX = 0.0 ! ! A29 A(7,13,15) 108.6065 -DE/DX = 0.0 ! ! A30 A(14,13,15) 105.9393 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 177.2123 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 60.4704 -DE/DX = 0.0 ! ! D3 D(2,1,4,13) -61.7295 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 60.4726 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -56.2693 -DE/DX = 0.0 ! ! D6 D(3,1,4,13) -178.4693 -DE/DX = 0.0 ! ! D7 D(11,1,4,5) -61.7294 -DE/DX = 0.0 ! ! D8 D(11,1,4,6) -178.4713 -DE/DX = 0.0 ! ! D9 D(11,1,4,13) 59.3287 -DE/DX = 0.0 ! ! D10 D(2,1,11,9) 76.8918 -DE/DX = 0.0 ! ! D11 D(2,1,11,12) -162.0049 -DE/DX = 0.0 ! ! D12 D(2,1,11,16) -45.9519 -DE/DX = 0.0 ! ! D13 D(3,1,11,9) -166.5118 -DE/DX = 0.0 ! ! D14 D(3,1,11,12) -45.4086 -DE/DX = 0.0 ! ! D15 D(3,1,11,16) 70.6444 -DE/DX = 0.0 ! ! D16 D(4,1,11,9) -44.2048 -DE/DX = 0.0 ! ! D17 D(4,1,11,12) 76.8985 -DE/DX = 0.0 ! ! D18 D(4,1,11,16) -167.0485 -DE/DX = 0.0 ! ! D19 D(1,4,13,7) -44.2422 -DE/DX = 0.0 ! ! D20 D(1,4,13,14) -167.0886 -DE/DX = 0.0 ! ! D21 D(1,4,13,15) 76.8595 -DE/DX = 0.0 ! ! D22 D(5,4,13,7) 76.8548 -DE/DX = 0.0 ! ! D23 D(5,4,13,14) -45.9916 -DE/DX = 0.0 ! ! D24 D(5,4,13,15) -162.0435 -DE/DX = 0.0 ! ! D25 D(6,4,13,7) -166.5471 -DE/DX = 0.0 ! ! D26 D(6,4,13,14) 70.6065 -DE/DX = 0.0 ! ! D27 D(6,4,13,15) -45.4454 -DE/DX = 0.0 ! ! D28 D(8,7,9,10) 0.4832 -DE/DX = 0.0 ! ! D29 D(8,7,9,11) 179.5042 -DE/DX = 0.0 ! ! D30 D(13,7,9,10) 179.5037 -DE/DX = 0.0 ! ! D31 D(13,7,9,11) -1.4753 -DE/DX = 0.0 ! ! D32 D(8,7,13,4) -164.9702 -DE/DX = 0.0 ! ! D33 D(8,7,13,14) -42.3147 -DE/DX = 0.0 ! ! D34 D(8,7,13,15) 73.2319 -DE/DX = 0.0 ! ! D35 D(9,7,13,4) 15.9492 -DE/DX = 0.0 ! ! D36 D(9,7,13,14) 138.6046 -DE/DX = 0.0 ! ! D37 D(9,7,13,15) -105.8487 -DE/DX = 0.0 ! ! D38 D(7,9,11,1) 15.9088 -DE/DX = 0.0 ! ! D39 D(7,9,11,12) -105.8919 -DE/DX = 0.0 ! ! D40 D(7,9,11,16) 138.5633 -DE/DX = 0.0 ! ! D41 D(10,9,11,1) -165.0101 -DE/DX = 0.0 ! ! D42 D(10,9,11,12) 73.1892 -DE/DX = 0.0 ! ! D43 D(10,9,11,16) -42.3556 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.610204 -1.269464 -0.245084 2 1 0 0.615274 -1.280379 -1.352083 3 1 0 1.080624 -2.215660 0.077190 4 6 0 -0.836081 -1.194739 0.262543 5 1 0 -0.844045 -1.234471 1.368843 6 1 0 -1.409347 -2.073171 -0.084124 7 6 0 -0.632353 1.303037 -0.055803 8 1 0 -1.143885 2.260916 -0.130994 9 6 0 0.687838 1.225990 0.140772 10 1 0 1.303560 2.117962 0.241327 11 6 0 1.430976 -0.072404 0.261066 12 1 0 1.704537 -0.226662 1.326210 13 6 0 -1.516327 0.100031 -0.210400 14 1 0 -2.462252 0.249882 0.346524 15 1 0 -1.803221 0.006133 -1.279072 16 1 0 2.388241 -0.014665 -0.293654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107064 0.000000 3 H 1.104737 1.770346 0.000000 4 C 1.534604 2.172736 2.179540 0.000000 5 H 2.172746 3.087905 2.517032 1.107042 0.000000 6 H 2.179550 2.517008 2.499256 1.104742 1.770338 7 C 2.863134 3.148166 3.915764 2.526210 2.917769 8 H 3.943783 4.138413 5.003151 3.491585 3.815383 9 C 2.526301 2.918178 3.464574 2.863055 3.147807 10 H 3.491703 3.815942 4.342455 3.943665 4.137910 11 C 1.537142 2.174125 2.179473 2.529660 2.784472 12 H 2.180359 3.077347 2.430109 2.919469 2.740942 13 C 2.529595 2.784366 3.491316 1.537152 2.174135 14 H 3.478275 3.833814 4.324744 2.176790 2.422196 15 H 2.919058 2.740357 3.884891 2.180374 3.077429 16 H 2.176763 2.421924 2.586845 3.478244 3.833992 6 7 8 9 10 6 H 0.000000 7 C 3.464578 0.000000 8 H 4.342462 1.088508 0.000000 9 C 3.915766 1.336968 2.121353 0.000000 10 H 5.003136 2.121355 2.479727 1.088503 0.000000 11 C 3.491369 2.499914 3.496856 1.500850 2.194157 12 H 3.885217 3.116247 4.052776 2.132871 2.614386 13 C 2.179494 1.500845 2.194185 2.499890 3.496836 14 H 2.586627 2.149310 2.451607 3.304268 4.205012 15 H 2.430338 2.132904 2.614738 3.115988 4.052594 16 H 4.324699 3.304074 4.204835 2.149260 2.451700 11 12 13 14 15 11 C 0.000000 12 H 1.110479 0.000000 13 C 2.989750 3.583554 0.000000 14 H 3.907479 4.306856 1.107878 0.000000 15 H 3.583046 4.375620 1.110489 1.770960 0.000000 16 H 1.107883 1.770975 3.907139 4.899704 4.305791 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.700983 -1.193788 -0.312013 2 1 0 0.616258 -1.219363 -1.415534 3 1 0 1.249509 -2.107560 -0.021180 4 6 0 -0.700919 -1.193743 0.312230 5 1 0 -0.616233 -1.218903 1.415741 6 1 0 -1.249379 -2.107659 0.021706 7 6 0 -0.667106 1.307009 -0.043902 8 1 0 -1.237031 2.233469 -0.085219 9 6 0 0.666967 1.307065 0.044038 10 1 0 1.236800 2.233562 0.085682 11 6 0 1.490508 0.054309 0.114259 12 1 0 1.858508 -0.069893 1.154602 13 6 0 -1.490472 0.054168 -0.114573 14 1 0 -2.394780 0.158047 0.516957 15 1 0 -1.857828 -0.070167 -1.155138 16 1 0 2.394404 0.158341 -0.517845 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7112645 4.5413837 2.5448206 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07419 -0.94992 -0.94372 -0.78955 -0.76556 Alpha occ. eigenvalues -- -0.64368 -0.61394 -0.55264 -0.52877 -0.50813 Alpha occ. eigenvalues -- -0.48657 -0.47826 -0.47267 -0.41843 -0.41193 Alpha occ. eigenvalues -- -0.40129 -0.34560 Alpha virt. eigenvalues -- 0.05574 0.15171 0.15377 0.16945 0.17365 Alpha virt. eigenvalues -- 0.18256 0.20905 0.21340 0.21869 0.22411 Alpha virt. eigenvalues -- 0.22837 0.23395 0.23762 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24414 0.24682 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07419 -0.94992 -0.94372 -0.78955 -0.76556 1 1 C 1S 0.37252 0.22639 -0.36348 -0.20703 0.36624 2 1PX -0.04601 0.15032 0.06392 0.15560 0.16478 3 1PY 0.07606 0.07421 0.06411 0.15982 -0.05116 4 1PZ 0.04220 0.00835 -0.02668 0.00490 -0.11796 5 2 H 1S 0.15404 0.08944 -0.15306 -0.10274 0.22762 6 3 H 1S 0.13758 0.11148 -0.18052 -0.12499 0.22127 7 4 C 1S 0.37252 -0.22647 -0.36342 -0.20712 -0.36621 8 1PX 0.04601 0.15029 -0.06396 -0.15559 0.16481 9 1PY 0.07606 -0.07419 0.06413 0.15981 0.05111 10 1PZ -0.04223 0.00838 0.02668 -0.00503 -0.11796 11 5 H 1S 0.15404 -0.08947 -0.15302 -0.10282 -0.22760 12 6 H 1S 0.13758 -0.11152 -0.18049 -0.12503 -0.22126 13 7 C 1S 0.33876 -0.20502 0.45370 -0.18037 0.25647 14 1PX 0.06330 0.16364 0.13819 -0.22764 -0.18866 15 1PY -0.09561 0.08124 0.05783 -0.17470 0.01228 16 1PZ 0.00418 0.00986 0.00669 -0.01889 -0.04221 17 8 H 1S 0.10637 -0.10334 0.19807 -0.09723 0.18344 18 9 C 1S 0.33876 0.20510 0.45367 -0.18043 -0.25640 19 1PX -0.06329 0.16364 -0.13822 0.22762 -0.18876 20 1PY -0.09561 -0.08121 0.05783 -0.17467 -0.01222 21 1PZ -0.00421 0.00983 -0.00669 0.01879 -0.04221 22 10 H 1S 0.10638 0.10338 0.19805 -0.09727 -0.18341 23 11 C 1S 0.35175 0.47041 0.01433 0.37325 -0.06239 24 1PX -0.09828 0.01247 -0.01794 0.14534 -0.01424 25 1PY -0.01020 0.00213 0.18626 0.02901 -0.26156 26 1PZ -0.01704 -0.01384 0.01431 0.02714 -0.08793 27 12 H 1S 0.13932 0.20672 -0.00151 0.20594 -0.06222 28 13 C 1S 0.35176 -0.47037 0.01441 0.37331 0.06230 29 1PX 0.09828 0.01246 0.01792 -0.14534 -0.01421 30 1PY -0.01019 -0.00210 0.18625 0.02904 0.26152 31 1PZ 0.01707 -0.01387 -0.01430 -0.02725 -0.08794 32 14 H 1S 0.12826 -0.22265 0.00409 0.22805 0.01974 33 15 H 1S 0.13933 -0.20669 -0.00148 0.20598 0.06217 34 16 H 1S 0.12827 0.22266 0.00405 0.22802 -0.01979 6 7 8 9 10 O O O O O Eigenvalues -- -0.64368 -0.61394 -0.55264 -0.52877 -0.50813 1 1 C 1S -0.13323 0.01387 -0.12672 0.00862 0.04564 2 1PX 0.06083 0.12893 -0.14894 0.20599 -0.30955 3 1PY 0.05475 -0.26611 0.16447 0.14184 0.02829 4 1PZ 0.29144 -0.03626 -0.23913 -0.26211 -0.05543 5 2 H 1S -0.25365 0.03054 0.11183 0.17180 0.07837 6 3 H 1S -0.02319 0.19013 -0.25646 -0.05733 -0.11952 7 4 C 1S 0.13323 0.01384 0.12673 0.00844 0.04561 8 1PX 0.06073 -0.12893 -0.14910 -0.20586 0.30954 9 1PY -0.05464 -0.26609 -0.16446 0.14213 0.02841 10 1PZ 0.29153 0.03629 -0.23875 0.26228 0.05541 11 5 H 1S 0.25368 0.03049 -0.11161 0.17188 0.07834 12 6 H 1S 0.02320 0.19013 0.25640 -0.05765 -0.11958 13 7 C 1S 0.25454 0.01573 0.14195 -0.00081 0.00380 14 1PX -0.17421 -0.18381 -0.06958 0.06680 -0.46464 15 1PY 0.09997 0.36177 0.11033 0.01702 -0.04193 16 1PZ 0.06531 -0.01096 -0.15670 0.08715 -0.01316 17 8 H 1S 0.23659 0.27342 0.17101 -0.01783 0.16177 18 9 C 1S -0.25455 0.01575 -0.14195 -0.00056 0.00381 19 1PX -0.17411 0.18378 -0.06968 -0.06670 0.46465 20 1PY -0.10003 0.36179 -0.11020 0.01721 -0.04185 21 1PZ 0.06527 0.01108 -0.15687 -0.08690 0.01311 22 10 H 1S -0.23658 0.27344 -0.17101 -0.01755 0.16180 23 11 C 1S 0.16411 0.00406 0.11726 -0.00865 -0.02501 24 1PX 0.11782 0.31388 0.20620 0.04343 -0.11097 25 1PY -0.16419 -0.00019 0.06493 -0.06026 0.30164 26 1PZ 0.19074 0.01225 -0.25354 -0.44352 -0.10584 27 12 H 1S 0.22963 0.08181 -0.06705 -0.28337 -0.13604 28 13 C 1S -0.16408 0.00410 -0.11728 -0.00849 -0.02499 29 1PX 0.11770 -0.31393 0.20616 -0.04391 0.11092 30 1PY 0.16424 -0.00024 -0.06496 -0.06019 0.30163 31 1PZ 0.19089 -0.01226 -0.25285 0.44381 0.10586 32 14 H 1S -0.05867 0.16973 -0.28145 0.20113 -0.01254 33 15 H 1S -0.22968 0.08173 0.06673 -0.28344 -0.13601 34 16 H 1S 0.05869 0.16961 0.28178 0.20079 -0.01249 11 12 13 14 15 O O O O O Eigenvalues -- -0.48657 -0.47826 -0.47267 -0.41843 -0.41193 1 1 C 1S 0.06606 0.01037 -0.04031 0.03224 0.00502 2 1PX -0.09576 -0.15574 -0.00804 -0.27640 0.36240 3 1PY 0.39103 -0.03225 -0.28865 -0.04215 0.00628 4 1PZ 0.08548 -0.31738 -0.03394 0.39006 0.24473 5 2 H 1S -0.02907 0.24705 0.01011 -0.29076 -0.23060 6 3 H 1S -0.23261 -0.09807 0.15582 0.01651 0.20815 7 4 C 1S 0.06607 -0.01050 0.04029 0.03225 0.00502 8 1PX 0.09546 -0.15597 -0.00817 0.27641 -0.36238 9 1PY 0.39101 0.03149 0.28864 -0.04186 0.00608 10 1PZ -0.08616 -0.31734 -0.03391 -0.38998 -0.24471 11 5 H 1S -0.02947 -0.24708 -0.01002 -0.29071 -0.23057 12 6 H 1S -0.23241 0.09849 -0.15582 0.01621 0.20820 13 7 C 1S -0.07100 0.03491 0.04211 -0.00508 0.02503 14 1PX -0.04368 -0.03536 -0.00526 0.11825 -0.23171 15 1PY 0.33660 0.07310 -0.28152 0.00764 -0.03080 16 1PZ -0.00807 0.26868 0.01328 0.06570 0.00276 17 8 H 1S 0.19571 0.07623 -0.16574 -0.05348 0.10151 18 9 C 1S -0.07108 -0.03474 -0.04213 -0.00509 0.02503 19 1PX 0.04357 -0.03536 -0.00531 -0.11824 0.23172 20 1PY 0.33647 -0.07389 0.28155 0.00747 -0.03066 21 1PZ 0.00876 0.26864 0.01335 -0.06576 -0.00288 22 10 H 1S 0.19557 -0.07659 0.16574 -0.05362 0.10160 23 11 C 1S 0.01582 0.01633 -0.09653 0.01735 0.03027 24 1PX -0.04403 0.01606 0.45967 0.16618 -0.29135 25 1PY -0.32306 0.09624 0.00633 0.00895 -0.07685 26 1PZ 0.03203 0.35515 0.04759 -0.24068 -0.11473 27 12 H 1S 0.04765 0.25457 0.09847 -0.14006 -0.15130 28 13 C 1S 0.01578 -0.01635 0.09652 0.01737 0.03028 29 1PX 0.04413 0.01601 0.45965 -0.16619 0.29134 30 1PY -0.32321 -0.09567 -0.00631 0.00861 -0.07671 31 1PZ -0.03140 0.35523 0.04771 0.24066 0.11472 32 14 H 1S -0.05371 0.12866 -0.21948 0.23889 -0.13755 33 15 H 1S 0.04723 -0.25470 -0.09835 -0.14013 -0.15118 34 16 H 1S -0.05392 -0.12870 0.21939 0.23896 -0.13744 16 17 18 19 20 O O V V V Eigenvalues -- -0.40129 -0.34560 0.05574 0.15171 0.15377 1 1 C 1S 0.01657 0.00366 0.02054 0.11125 -0.05639 2 1PX 0.00485 0.04033 0.01797 0.13034 0.54898 3 1PY 0.33758 0.03783 0.03028 0.30792 0.19313 4 1PZ -0.04183 0.04006 0.01116 0.08402 -0.09597 5 2 H 1S 0.03858 -0.04046 -0.00443 0.00865 -0.00171 6 3 H 1S -0.24251 -0.00103 0.00177 0.14622 -0.07976 7 4 C 1S -0.01653 -0.00371 0.02058 0.11104 0.05675 8 1PX 0.00523 0.04036 -0.01804 -0.13195 0.54860 9 1PY -0.33764 -0.03793 0.03036 0.30840 -0.19217 10 1PZ -0.04199 0.04004 -0.01119 -0.08381 -0.09615 11 5 H 1S -0.03879 0.04042 -0.00443 0.00860 0.00174 12 6 H 1S 0.24248 0.00109 0.00174 0.14601 0.08019 13 7 C 1S 0.00562 0.00023 -0.00089 -0.09781 -0.01333 14 1PX -0.02661 -0.03993 0.04915 0.10111 0.11279 15 1PY -0.33269 0.00743 0.00029 0.27051 0.02632 16 1PZ 0.03179 0.62642 -0.68991 0.03738 -0.00040 17 8 H 1S -0.24171 0.00385 -0.00201 -0.15894 0.07852 18 9 C 1S -0.00562 -0.00023 -0.00089 -0.09785 0.01311 19 1PX -0.02678 -0.03991 -0.04915 -0.10143 0.11255 20 1PY 0.33265 -0.00766 0.00005 0.27059 -0.02563 21 1PZ 0.03190 0.62642 0.68991 -0.03726 -0.00045 22 10 H 1S 0.24164 -0.00383 -0.00200 -0.15874 -0.07897 23 11 C 1S -0.00211 0.00038 -0.00799 -0.01849 -0.11423 24 1PX 0.00729 0.01548 0.00962 0.01646 0.23311 25 1PY -0.38135 0.00597 0.01534 0.47140 0.17744 26 1PZ 0.03441 -0.21402 -0.01015 0.06415 0.06438 27 12 H 1S 0.06510 -0.18920 -0.11214 0.00755 -0.03374 28 13 C 1S 0.00211 -0.00037 -0.00801 -0.01879 0.11411 29 1PX 0.00703 0.01554 -0.00964 -0.01713 0.23293 30 1PY 0.38142 -0.00593 0.01536 0.47188 -0.17608 31 1PZ 0.03456 -0.21400 0.01013 -0.06435 0.06427 32 14 H 1S 0.04349 -0.13314 0.08195 -0.01094 0.13890 33 15 H 1S -0.06520 0.18922 -0.11216 0.00747 0.03365 34 16 H 1S -0.04328 0.13322 0.08201 -0.01054 -0.13892 21 22 23 24 25 V V V V V Eigenvalues -- 0.16945 0.17365 0.18256 0.20905 0.21340 1 1 C 1S 0.20429 -0.12874 0.19091 -0.10854 0.02818 2 1PX -0.07819 -0.12093 -0.18683 0.21445 -0.07792 3 1PY 0.25390 -0.23943 0.08558 -0.21054 0.07325 4 1PZ 0.23631 -0.11078 0.29504 0.10283 -0.15192 5 2 H 1S 0.11202 -0.03996 0.18314 0.22334 -0.18726 6 3 H 1S 0.03367 -0.01101 -0.09416 -0.23192 0.12308 7 4 C 1S -0.20446 -0.12846 -0.19092 0.10856 0.02829 8 1PX -0.07805 0.12123 -0.18681 0.21422 0.07821 9 1PY -0.25411 -0.23914 -0.08554 0.21039 0.07347 10 1PZ 0.23650 0.11058 0.29506 0.10235 0.15199 11 5 H 1S -0.11200 -0.03988 -0.18314 -0.22292 -0.18748 12 6 H 1S -0.03370 -0.01094 0.09413 0.23151 0.12331 13 7 C 1S 0.17026 -0.16456 -0.10554 -0.05472 0.03599 14 1PX -0.17948 0.12870 0.29051 -0.17643 -0.01795 15 1PY -0.22465 0.28741 0.15663 0.03097 -0.01946 16 1PZ -0.02126 -0.02393 0.00929 -0.03858 -0.08699 17 8 H 1S -0.05051 -0.05799 0.13513 -0.07807 -0.02226 18 9 C 1S -0.17043 -0.16437 0.10555 0.05480 0.03622 19 1PX -0.17964 -0.12851 0.29053 -0.17636 0.01754 20 1PY 0.22493 0.28714 -0.15663 -0.03088 -0.01966 21 1PZ -0.02110 0.02403 0.00928 -0.03870 0.08692 22 10 H 1S 0.05044 -0.05806 -0.13512 0.07789 -0.02208 23 11 C 1S -0.01136 0.25468 -0.14201 0.01932 -0.01418 24 1PX -0.04368 -0.40703 0.26199 -0.17428 0.15907 25 1PY 0.43482 0.04355 -0.12534 -0.05001 0.01451 26 1PZ 0.08170 -0.14252 0.14925 0.26790 -0.38559 27 12 H 1S -0.00854 0.10252 -0.16312 -0.22884 0.33434 28 13 C 1S 0.01162 0.25470 0.14201 -0.01928 -0.01414 29 1PX -0.04320 0.40704 0.26190 -0.17433 -0.15945 30 1PY -0.43482 0.04405 0.12532 0.04998 0.01456 31 1PZ 0.08186 0.14271 0.14940 0.26734 0.38595 32 14 H 1S -0.07347 0.06492 -0.00763 -0.28999 -0.34342 33 15 H 1S 0.00867 0.10253 0.16312 0.22841 0.33472 34 16 H 1S 0.07356 0.06483 0.00766 0.29033 -0.34300 26 27 28 29 30 V V V V V Eigenvalues -- 0.21869 0.22411 0.22837 0.23395 0.23762 1 1 C 1S -0.12867 0.01838 -0.05144 0.03200 0.14540 2 1PX -0.14934 -0.07370 -0.01646 0.13682 0.04002 3 1PY 0.21177 0.23756 -0.08454 -0.07567 -0.14678 4 1PZ -0.18847 -0.25288 -0.02700 0.23808 -0.06358 5 2 H 1S -0.12389 -0.26853 0.01025 0.19540 -0.14806 6 3 H 1S 0.37394 0.27165 -0.00184 -0.19424 -0.19188 7 4 C 1S -0.12861 -0.01853 0.05143 0.03229 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-0.25766 0.18204 0.06372 28 13 C 1S -0.12634 0.04593 -0.28330 -0.06864 0.03472 29 1PX 0.11450 -0.02572 0.01730 0.02596 -0.19951 30 1PY -0.02094 0.04422 -0.01987 0.15820 -0.03642 31 1PZ -0.08102 0.31879 0.08087 0.14717 0.01518 32 14 H 1S 0.21510 -0.23363 0.16111 -0.03301 -0.16149 33 15 H 1S 0.03792 0.25066 0.25768 0.18220 -0.06372 34 16 H 1S 0.21498 0.23408 -0.16115 -0.03311 0.16116 31 32 33 34 V V V V Eigenvalues -- 0.23942 0.24170 0.24414 0.24682 1 1 C 1S -0.00623 0.38492 -0.36133 -0.11610 2 1PX -0.05958 0.00741 -0.12243 0.05381 3 1PY -0.01819 -0.10898 0.09231 0.10918 4 1PZ -0.08636 -0.07685 0.25037 0.03890 5 2 H 1S -0.05730 -0.31233 0.41628 0.10818 6 3 H 1S 0.04489 -0.29762 0.25464 0.10301 7 4 C 1S -0.00645 -0.38442 -0.36184 0.11633 8 1PX 0.05954 0.00713 0.12246 0.05376 9 1PY -0.01815 0.10879 0.09231 -0.10921 10 1PZ 0.08639 -0.07673 -0.25057 0.03917 11 5 H 1S -0.05719 0.31191 0.41677 -0.10850 12 6 H 1S 0.04502 0.29713 0.25498 -0.10314 13 7 C 1S -0.14766 0.06203 0.05004 0.23638 14 1PX 0.14452 -0.09685 -0.04288 0.23020 15 1PY -0.02913 0.23142 0.03685 0.20097 16 1PZ 0.02340 -0.01037 -0.02338 0.01846 17 8 H 1S 0.18902 -0.24420 -0.07398 -0.18782 18 9 C 1S -0.14760 -0.06207 0.04978 -0.23640 19 1PX -0.14491 -0.09685 0.04306 0.23021 20 1PY -0.02951 -0.23149 0.03651 -0.20096 21 1PZ -0.02343 -0.01046 0.02339 0.01835 22 10 H 1S 0.18943 0.24427 -0.07366 0.18784 23 11 C 1S 0.37877 -0.10780 0.06998 -0.30937 24 1PX 0.18824 0.06578 0.03331 -0.17655 25 1PY 0.04361 0.05309 -0.08487 -0.02557 26 1PZ 0.09198 0.01180 -0.09185 -0.05246 27 12 H 1S -0.34387 0.04492 -0.00515 0.25731 28 13 C 1S 0.37878 0.10740 0.07034 0.30940 29 1PX -0.18799 0.06601 -0.03342 -0.17656 30 1PY 0.04354 -0.05294 -0.08490 0.02557 31 1PZ -0.09202 0.01179 0.09184 -0.05263 32 14 H 1S -0.30970 -0.03045 -0.10596 -0.25766 33 15 H 1S -0.34377 -0.04462 -0.00539 -0.25737 34 16 H 1S -0.30978 0.03086 -0.10570 0.25764 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08549 2 1PX 0.01503 1.00757 3 1PY -0.03553 -0.03968 1.03962 4 1PZ 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6 H 1S 0.01558 0.87796 13 7 C 1S -0.00163 0.03628 1.10973 14 1PX 0.00381 -0.02946 -0.04116 0.99958 15 1PY 0.00193 -0.04842 0.04519 -0.03500 1.02898 16 1PZ -0.00794 0.00415 -0.00066 0.00119 -0.00288 17 8 H 1S 0.00236 -0.01101 0.56867 -0.41791 0.68298 18 9 C 1S 0.00057 0.00967 0.32664 0.50996 -0.02049 19 1PX -0.00332 -0.00075 -0.50995 -0.59495 0.00839 20 1PY -0.00145 -0.00545 -0.02054 -0.00843 0.13179 21 1PZ 0.00953 0.00492 -0.03229 -0.10641 0.00133 22 10 H 1S -0.00045 0.00894 -0.01954 -0.01720 0.00672 23 11 C 1S -0.00902 0.03533 0.00064 -0.00822 0.00950 24 1PX 0.00387 -0.03328 0.00968 0.02025 0.00431 25 1PY 0.01296 -0.05110 -0.00127 -0.02485 0.01302 26 1PZ 0.00689 -0.01382 -0.00111 0.00461 -0.00013 27 12 H 1S 0.01038 0.00232 0.01570 0.02783 0.00027 28 13 C 1S 0.00030 -0.01011 0.23080 -0.21608 -0.37397 29 1PX -0.00097 -0.01047 0.28229 -0.15599 -0.38486 30 1PY 0.00636 0.00311 0.39322 -0.34601 -0.46663 31 1PZ -0.00802 -0.00170 0.03096 -0.03052 -0.04571 32 14 H 1S -0.01282 0.00499 -0.00585 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0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.87796 7 4 C 1S 0.00000 1.08549 8 1PX 0.00000 0.00000 1.00756 9 1PY 0.00000 0.00000 0.00000 1.03965 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.11257 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86755 12 6 H 1S 0.00000 0.87796 13 7 C 1S 0.00000 0.00000 1.10973 14 1PX 0.00000 0.00000 0.00000 0.99958 15 1PY 0.00000 0.00000 0.00000 0.00000 1.02898 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.01836 17 8 H 1S 0.00000 0.86797 18 9 C 1S 0.00000 0.00000 1.10973 19 1PX 0.00000 0.00000 0.00000 0.99957 20 1PY 0.00000 0.00000 0.00000 0.00000 1.02898 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PZ 1.01836 22 10 H 1S 0.00000 0.86797 23 11 C 1S 0.00000 0.00000 1.08176 24 1PX 0.00000 0.00000 0.00000 1.05373 25 1PY 0.00000 0.00000 0.00000 0.00000 0.98993 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.13077 27 12 H 1S 0.00000 0.86094 28 13 C 1S 0.00000 0.00000 1.08177 29 1PX 0.00000 0.00000 0.00000 1.05374 30 1PY 0.00000 0.00000 0.00000 0.00000 0.98994 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PZ 1.13075 32 14 H 1S 0.00000 0.86747 33 15 H 1S 0.00000 0.00000 0.86094 34 16 H 1S 0.00000 0.00000 0.00000 0.86746 Gross orbital populations: 1 1 1 C 1S 1.08549 2 1PX 1.00757 3 1PY 1.03962 4 1PZ 1.11259 5 2 H 1S 0.86756 6 3 H 1S 0.87796 7 4 C 1S 1.08549 8 1PX 1.00756 9 1PY 1.03965 10 1PZ 1.11257 11 5 H 1S 0.86755 12 6 H 1S 0.87796 13 7 C 1S 1.10973 14 1PX 0.99958 15 1PY 1.02898 16 1PZ 1.01836 17 8 H 1S 0.86797 18 9 C 1S 1.10973 19 1PX 0.99957 20 1PY 1.02898 21 1PZ 1.01836 22 10 H 1S 0.86797 23 11 C 1S 1.08176 24 1PX 1.05373 25 1PY 0.98993 26 1PZ 1.13077 27 12 H 1S 0.86094 28 13 C 1S 1.08177 29 1PX 1.05374 30 1PY 0.98994 31 1PZ 1.13075 32 14 H 1S 0.86747 33 15 H 1S 0.86094 34 16 H 1S 0.86746 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.245270 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.867558 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.877963 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.245264 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.867551 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877964 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.156643 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867973 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.156646 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867974 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.256191 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860943 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.256192 0.000000 0.000000 0.000000 14 H 0.000000 0.867470 0.000000 0.000000 15 H 0.000000 0.000000 0.860935 0.000000 16 H 0.000000 0.000000 0.000000 0.867462 Mulliken charges: 1 1 C -0.245270 2 H 0.132442 3 H 0.122037 4 C -0.245264 5 H 0.132449 6 H 0.122036 7 C -0.156643 8 H 0.132027 9 C -0.156646 10 H 0.132026 11 C -0.256191 12 H 0.139057 13 C -0.256192 14 H 0.132530 15 H 0.139065 16 H 0.132538 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009209 4 C 0.009221 7 C -0.024617 9 C -0.024621 11 C 0.015404 13 C 0.015403 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.3718 Z= -0.0002 Tot= 0.3718 N-N= 1.464421267131D+02 E-N=-2.509591799460D+02 KE=-2.116774115474D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074193 -1.102631 2 O -0.949921 -0.977653 3 O -0.943721 -0.961580 4 O -0.789547 -0.800003 5 O -0.765557 -0.783393 6 O -0.643684 -0.666772 7 O -0.613943 -0.609346 8 O -0.552639 -0.577844 9 O -0.528768 -0.535121 10 O -0.508127 -0.473790 11 O -0.486568 -0.479525 12 O -0.478256 -0.493948 13 O -0.472669 -0.473767 14 O -0.418431 -0.440376 15 O -0.411934 -0.427113 16 O -0.401294 -0.410099 17 O -0.345597 -0.370908 18 V 0.055737 -0.251853 19 V 0.151707 -0.185180 20 V 0.153767 -0.180234 21 V 0.169453 -0.180534 22 V 0.173650 -0.189193 23 V 0.182563 -0.194481 24 V 0.209047 -0.223860 25 V 0.213398 -0.229220 26 V 0.218691 -0.234945 27 V 0.224114 -0.217973 28 V 0.228368 -0.225511 29 V 0.233952 -0.211888 30 V 0.237615 -0.187458 31 V 0.239423 -0.235696 32 V 0.241699 -0.235136 33 V 0.244135 -0.229698 34 V 0.246818 -0.202490 Total kinetic energy from orbitals=-2.116774115474D+01 1|1| IMPERIAL COLLEGE-CHWS-141|FOpt|RPM6|ZDO|C6H10|SJP115|10-Mar-2018| 0||# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine po p=full||Title Card Required||0,1|C,0.6102040007,-1.2694637608,-0.24508 43013|H,0.6152739152,-1.2803785292,-1.3520828292|H,1.0806241116,-2.215 6599921,0.0771904389|C,-0.836080782,-1.1947387327,0.2625426888|H,-0.84 40446902,-1.2344705136,1.3688429687|H,-1.4093469828,-2.0731707973,-0.0 841235748|C,-0.6323533083,1.3030373394,-0.0558034605|H,-1.1438846248,2 .2609164269,-0.1309944319|C,0.6878381381,1.2259895558,0.1407716742|H,1 .3035598203,2.1179618784,0.2413270837|C,1.4309755178,-0.0724038741,0.2 610660912|H,1.7045367131,-0.2266619824,1.326210262|C,-1.5163269572,0.1 00030591,-0.2103998834|H,-2.4622520124,0.2498819082,0.3465239235|H,-1. 803220709,0.0061331599,-1.2790723171|H,2.3882411999,-0.0146649774,-0.2 936535027||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0061851|RMSD=2.096 e-009|RMSF=4.333e-006|Dipole=-0.0081667,-0.1460325,-0.0020451|PG=C01 [ X(C6H10)]||@ THERE IS NOTHING NOBLE IN BEING SUPERIOR TO SOME OTHER MAN. TRUE NOBILITY IS BEING SUPERIOR TO YOUR FORMER SELF. -- HINDU PROVERB Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 10 17:15:34 2018. 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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6102040007,-1.2694637608,-0.2450843013 H,0,0.6152739152,-1.2803785292,-1.3520828292 H,0,1.0806241116,-2.2156599921,0.0771904389 C,0,-0.836080782,-1.1947387327,0.2625426888 H,0,-0.8440446902,-1.2344705136,1.3688429687 H,0,-1.4093469828,-2.0731707973,-0.0841235748 C,0,-0.6323533083,1.3030373394,-0.0558034605 H,0,-1.1438846248,2.2609164269,-0.1309944319 C,0,0.6878381381,1.2259895558,0.1407716742 H,0,1.3035598203,2.1179618784,0.2413270837 C,0,1.4309755178,-0.0724038741,0.2610660912 H,0,1.7045367131,-0.2266619824,1.326210262 C,0,-1.5163269572,0.100030591,-0.2103998834 H,0,-2.4622520124,0.2498819082,0.3465239235 H,0,-1.803220709,0.0061331599,-1.2790723171 H,0,2.3882411999,-0.0146649774,-0.2936535027 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1071 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1047 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5346 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.5371 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.107 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.1047 calculate D2E/DX2 analytically ! ! R7 R(4,13) 1.5372 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0885 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.337 calculate D2E/DX2 analytically ! ! R10 R(7,13) 1.5008 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0885 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5008 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.1105 calculate D2E/DX2 analytically ! ! R14 R(11,16) 1.1079 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.1079 calculate D2E/DX2 analytically ! ! R16 R(13,15) 1.1105 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 106.3384 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.6068 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 109.5417 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 110.2747 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 110.0944 calculate D2E/DX2 analytically ! ! A6 A(4,1,11) 110.8785 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 109.6089 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 110.2753 calculate D2E/DX2 analytically ! ! A9 A(1,4,13) 110.8737 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 106.3388 calculate D2E/DX2 analytically ! ! A11 A(5,4,13) 109.5431 calculate D2E/DX2 analytically ! ! A12 A(6,4,13) 110.0951 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 121.6622 calculate D2E/DX2 analytically ! ! A14 A(8,7,13) 114.9268 calculate D2E/DX2 analytically ! ! A15 A(9,7,13) 123.4045 calculate D2E/DX2 analytically ! ! A16 A(7,9,10) 121.6628 calculate D2E/DX2 analytically ! ! A17 A(7,9,11) 123.4062 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 114.9244 calculate D2E/DX2 analytically ! ! A19 A(1,11,9) 112.5151 calculate D2E/DX2 analytically ! ! A20 A(1,11,12) 109.828 calculate D2E/DX2 analytically ! ! A21 A(1,11,16) 109.6992 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 108.6042 calculate D2E/DX2 analytically ! ! A23 A(9,11,16) 110.036 calculate D2E/DX2 analytically ! ! A24 A(12,11,16) 105.9409 calculate D2E/DX2 analytically ! ! A25 A(4,13,7) 112.5086 calculate D2E/DX2 analytically ! ! A26 A(4,13,14) 109.7009 calculate D2E/DX2 analytically ! ! A27 A(4,13,15) 109.8279 calculate D2E/DX2 analytically ! ! A28 A(7,13,14) 110.0406 calculate D2E/DX2 analytically ! ! A29 A(7,13,15) 108.6065 calculate D2E/DX2 analytically ! ! A30 A(14,13,15) 105.9393 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 177.2123 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 60.4704 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,13) -61.7295 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 60.4726 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -56.2693 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,13) -178.4693 calculate D2E/DX2 analytically ! ! D7 D(11,1,4,5) -61.7294 calculate D2E/DX2 analytically ! ! D8 D(11,1,4,6) -178.4713 calculate D2E/DX2 analytically ! ! D9 D(11,1,4,13) 59.3287 calculate D2E/DX2 analytically ! ! D10 D(2,1,11,9) 76.8918 calculate D2E/DX2 analytically ! ! D11 D(2,1,11,12) -162.0049 calculate D2E/DX2 analytically ! ! D12 D(2,1,11,16) -45.9519 calculate D2E/DX2 analytically ! ! D13 D(3,1,11,9) -166.5118 calculate D2E/DX2 analytically ! ! D14 D(3,1,11,12) -45.4086 calculate D2E/DX2 analytically ! ! D15 D(3,1,11,16) 70.6444 calculate D2E/DX2 analytically ! ! D16 D(4,1,11,9) -44.2048 calculate D2E/DX2 analytically ! ! D17 D(4,1,11,12) 76.8985 calculate D2E/DX2 analytically ! ! D18 D(4,1,11,16) -167.0485 calculate D2E/DX2 analytically ! ! D19 D(1,4,13,7) -44.2422 calculate D2E/DX2 analytically ! ! D20 D(1,4,13,14) -167.0886 calculate D2E/DX2 analytically ! ! D21 D(1,4,13,15) 76.8595 calculate D2E/DX2 analytically ! ! D22 D(5,4,13,7) 76.8548 calculate D2E/DX2 analytically ! ! D23 D(5,4,13,14) -45.9916 calculate D2E/DX2 analytically ! ! D24 D(5,4,13,15) -162.0435 calculate D2E/DX2 analytically ! ! D25 D(6,4,13,7) -166.5471 calculate D2E/DX2 analytically ! ! D26 D(6,4,13,14) 70.6065 calculate D2E/DX2 analytically ! ! D27 D(6,4,13,15) -45.4454 calculate D2E/DX2 analytically ! ! D28 D(8,7,9,10) 0.4832 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,11) 179.5042 calculate D2E/DX2 analytically ! ! D30 D(13,7,9,10) 179.5037 calculate D2E/DX2 analytically ! ! D31 D(13,7,9,11) -1.4753 calculate D2E/DX2 analytically ! ! D32 D(8,7,13,4) -164.9702 calculate D2E/DX2 analytically ! ! D33 D(8,7,13,14) -42.3147 calculate D2E/DX2 analytically ! ! D34 D(8,7,13,15) 73.2319 calculate D2E/DX2 analytically ! ! D35 D(9,7,13,4) 15.9492 calculate D2E/DX2 analytically ! ! D36 D(9,7,13,14) 138.6046 calculate D2E/DX2 analytically ! ! D37 D(9,7,13,15) -105.8487 calculate D2E/DX2 analytically ! ! D38 D(7,9,11,1) 15.9088 calculate D2E/DX2 analytically ! ! D39 D(7,9,11,12) -105.8919 calculate D2E/DX2 analytically ! ! D40 D(7,9,11,16) 138.5633 calculate D2E/DX2 analytically ! ! D41 D(10,9,11,1) -165.0101 calculate D2E/DX2 analytically ! ! D42 D(10,9,11,12) 73.1892 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,16) -42.3556 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 0.610204 -1.269464 -0.245084 2 1 0 0.615274 -1.280379 -1.352083 3 1 0 1.080624 -2.215660 0.077190 4 6 0 -0.836081 -1.194739 0.262543 5 1 0 -0.844045 -1.234471 1.368843 6 1 0 -1.409347 -2.073171 -0.084124 7 6 0 -0.632353 1.303037 -0.055803 8 1 0 -1.143885 2.260916 -0.130994 9 6 0 0.687838 1.225990 0.140772 10 1 0 1.303560 2.117962 0.241327 11 6 0 1.430976 -0.072404 0.261066 12 1 0 1.704537 -0.226662 1.326210 13 6 0 -1.516327 0.100031 -0.210400 14 1 0 -2.462252 0.249882 0.346524 15 1 0 -1.803221 0.006133 -1.279072 16 1 0 2.388241 -0.014665 -0.293654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107064 0.000000 3 H 1.104737 1.770346 0.000000 4 C 1.534604 2.172736 2.179540 0.000000 5 H 2.172746 3.087905 2.517032 1.107042 0.000000 6 H 2.179550 2.517008 2.499256 1.104742 1.770338 7 C 2.863134 3.148166 3.915764 2.526210 2.917769 8 H 3.943783 4.138413 5.003151 3.491585 3.815383 9 C 2.526301 2.918178 3.464574 2.863055 3.147807 10 H 3.491703 3.815942 4.342455 3.943665 4.137910 11 C 1.537142 2.174125 2.179473 2.529660 2.784472 12 H 2.180359 3.077347 2.430109 2.919469 2.740942 13 C 2.529595 2.784366 3.491316 1.537152 2.174135 14 H 3.478275 3.833814 4.324744 2.176790 2.422196 15 H 2.919058 2.740357 3.884891 2.180374 3.077429 16 H 2.176763 2.421924 2.586845 3.478244 3.833992 6 7 8 9 10 6 H 0.000000 7 C 3.464578 0.000000 8 H 4.342462 1.088508 0.000000 9 C 3.915766 1.336968 2.121353 0.000000 10 H 5.003136 2.121355 2.479727 1.088503 0.000000 11 C 3.491369 2.499914 3.496856 1.500850 2.194157 12 H 3.885217 3.116247 4.052776 2.132871 2.614386 13 C 2.179494 1.500845 2.194185 2.499890 3.496836 14 H 2.586627 2.149310 2.451607 3.304268 4.205012 15 H 2.430338 2.132904 2.614738 3.115988 4.052594 16 H 4.324699 3.304074 4.204835 2.149260 2.451700 11 12 13 14 15 11 C 0.000000 12 H 1.110479 0.000000 13 C 2.989750 3.583554 0.000000 14 H 3.907479 4.306856 1.107878 0.000000 15 H 3.583046 4.375620 1.110489 1.770960 0.000000 16 H 1.107883 1.770975 3.907139 4.899704 4.305791 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.700983 -1.193788 -0.312013 2 1 0 0.616258 -1.219363 -1.415534 3 1 0 1.249509 -2.107560 -0.021180 4 6 0 -0.700919 -1.193743 0.312230 5 1 0 -0.616233 -1.218903 1.415741 6 1 0 -1.249379 -2.107659 0.021706 7 6 0 -0.667106 1.307009 -0.043902 8 1 0 -1.237031 2.233469 -0.085219 9 6 0 0.666967 1.307065 0.044038 10 1 0 1.236800 2.233562 0.085682 11 6 0 1.490508 0.054309 0.114259 12 1 0 1.858508 -0.069893 1.154602 13 6 0 -1.490472 0.054168 -0.114573 14 1 0 -2.394780 0.158047 0.516957 15 1 0 -1.857828 -0.070167 -1.155138 16 1 0 2.394404 0.158341 -0.517845 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7112645 4.5413837 2.5448206 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.324665804404 -2.255932994333 -0.589619897715 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 1.164558802636 -2.304261562913 -2.674972035054 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 H3 Shell 3 S 6 bf 6 - 6 2.361230181938 -3.982710967822 -0.040024913585 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 C4 Shell 4 SP 6 bf 7 - 10 -1.324544907634 -2.255847671589 0.590028894307 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 H5 Shell 5 S 6 bf 11 - 11 -1.164511555151 -2.303392381868 2.675363408145 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 H6 Shell 6 S 6 bf 12 - 12 -2.360984144845 -3.982898004781 0.041017850100 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 C7 Shell 7 SP 6 bf 13 - 16 -1.260647417775 2.469888982182 -0.082962823254 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 H8 Shell 8 S 6 bf 17 - 17 -2.337649394356 4.220645333909 -0.161041407279 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 C9 Shell 9 SP 6 bf 18 - 21 1.260384777403 2.469995734054 0.083219380640 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 H10 Shell 10 S 6 bf 22 - 22 2.337212376324 4.220820376952 0.161915235169 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 C11 Shell 11 SP 6 bf 23 - 26 2.816652792963 0.102629895321 0.215917867219 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 H12 Shell 12 S 6 bf 27 - 27 3.512071879577 -0.132078148100 2.181880963402 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 C13 Shell 13 SP 6 bf 28 - 31 -2.816583018889 0.102363530760 -0.216511162849 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 H14 Shell 14 S 6 bf 32 - 32 -4.525477895587 0.298665794495 0.976906795106 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 H15 Shell 15 S 6 bf 33 - 33 -3.510786304795 -0.132596330758 -2.182893919294 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 H16 Shell 16 S 6 bf 34 - 34 4.524767871430 0.299221032518 -0.978585526809 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 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4421267131 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6_SYMBROKEN2.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=895124. 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) = -0.618508047168E-02 A.U. after 2 cycles NFock= 1 Conv=0.21D-09 -V/T= 0.9997 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=2.68D-01 Max=3.40D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.61D-02 Max=1.87D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.25D-03 Max=5.60D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.36D-04 Max=4.58D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.06D-04 Max=5.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.71D-05 Max=8.41D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.22D-06 Max=1.09D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=2.72D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=3.18D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.00D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 42.70 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07419 -0.94992 -0.94372 -0.78955 -0.76556 Alpha occ. eigenvalues -- -0.64368 -0.61394 -0.55264 -0.52877 -0.50813 Alpha occ. eigenvalues -- -0.48657 -0.47826 -0.47267 -0.41843 -0.41193 Alpha occ. eigenvalues -- -0.40129 -0.34560 Alpha virt. eigenvalues -- 0.05574 0.15171 0.15377 0.16945 0.17365 Alpha virt. eigenvalues -- 0.18256 0.20905 0.21340 0.21869 0.22411 Alpha virt. eigenvalues -- 0.22837 0.23395 0.23762 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24414 0.24682 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07419 -0.94992 -0.94372 -0.78955 -0.76556 1 1 C 1S 0.37252 0.22639 -0.36348 -0.20703 0.36624 2 1PX -0.04601 0.15032 0.06392 0.15560 0.16478 3 1PY 0.07606 0.07421 0.06411 0.15982 -0.05116 4 1PZ 0.04220 0.00835 -0.02668 0.00490 -0.11796 5 2 H 1S 0.15404 0.08944 -0.15306 -0.10274 0.22762 6 3 H 1S 0.13758 0.11148 -0.18052 -0.12499 0.22127 7 4 C 1S 0.37252 -0.22647 -0.36342 -0.20712 -0.36621 8 1PX 0.04601 0.15029 -0.06396 -0.15559 0.16481 9 1PY 0.07606 -0.07419 0.06413 0.15981 0.05111 10 1PZ -0.04223 0.00838 0.02668 -0.00503 -0.11796 11 5 H 1S 0.15404 -0.08947 -0.15302 -0.10282 -0.22760 12 6 H 1S 0.13758 -0.11152 -0.18049 -0.12503 -0.22126 13 7 C 1S 0.33876 -0.20502 0.45370 -0.18037 0.25647 14 1PX 0.06330 0.16364 0.13819 -0.22764 -0.18866 15 1PY -0.09561 0.08124 0.05783 -0.17470 0.01228 16 1PZ 0.00418 0.00986 0.00669 -0.01889 -0.04221 17 8 H 1S 0.10637 -0.10334 0.19807 -0.09723 0.18344 18 9 C 1S 0.33876 0.20510 0.45367 -0.18043 -0.25640 19 1PX -0.06329 0.16364 -0.13822 0.22762 -0.18876 20 1PY -0.09561 -0.08121 0.05783 -0.17467 -0.01222 21 1PZ -0.00421 0.00983 -0.00669 0.01879 -0.04221 22 10 H 1S 0.10638 0.10338 0.19805 -0.09727 -0.18341 23 11 C 1S 0.35175 0.47041 0.01433 0.37325 -0.06239 24 1PX -0.09828 0.01247 -0.01794 0.14534 -0.01424 25 1PY -0.01020 0.00213 0.18626 0.02901 -0.26156 26 1PZ -0.01704 -0.01384 0.01431 0.02714 -0.08793 27 12 H 1S 0.13932 0.20672 -0.00151 0.20594 -0.06222 28 13 C 1S 0.35176 -0.47037 0.01441 0.37331 0.06230 29 1PX 0.09828 0.01246 0.01792 -0.14534 -0.01421 30 1PY -0.01019 -0.00210 0.18625 0.02904 0.26152 31 1PZ 0.01707 -0.01387 -0.01430 -0.02725 -0.08794 32 14 H 1S 0.12826 -0.22265 0.00409 0.22805 0.01974 33 15 H 1S 0.13933 -0.20669 -0.00148 0.20598 0.06217 34 16 H 1S 0.12827 0.22266 0.00405 0.22802 -0.01979 6 7 8 9 10 O O O O O Eigenvalues -- -0.64368 -0.61394 -0.55264 -0.52877 -0.50813 1 1 C 1S -0.13323 0.01387 -0.12672 0.00862 0.04564 2 1PX 0.06083 0.12893 -0.14894 0.20599 -0.30955 3 1PY 0.05475 -0.26611 0.16447 0.14184 0.02829 4 1PZ 0.29144 -0.03626 -0.23913 -0.26211 -0.05543 5 2 H 1S -0.25365 0.03054 0.11183 0.17180 0.07837 6 3 H 1S -0.02319 0.19013 -0.25646 -0.05733 -0.11952 7 4 C 1S 0.13323 0.01384 0.12673 0.00844 0.04561 8 1PX 0.06073 -0.12893 -0.14910 -0.20586 0.30954 9 1PY -0.05464 -0.26609 -0.16446 0.14213 0.02841 10 1PZ 0.29153 0.03629 -0.23875 0.26228 0.05541 11 5 H 1S 0.25368 0.03049 -0.11161 0.17188 0.07834 12 6 H 1S 0.02320 0.19013 0.25640 -0.05765 -0.11958 13 7 C 1S 0.25454 0.01573 0.14195 -0.00081 0.00380 14 1PX -0.17421 -0.18381 -0.06958 0.06680 -0.46464 15 1PY 0.09997 0.36177 0.11033 0.01702 -0.04193 16 1PZ 0.06531 -0.01096 -0.15670 0.08715 -0.01316 17 8 H 1S 0.23659 0.27342 0.17101 -0.01783 0.16177 18 9 C 1S -0.25455 0.01575 -0.14195 -0.00056 0.00381 19 1PX -0.17411 0.18378 -0.06968 -0.06670 0.46465 20 1PY -0.10003 0.36179 -0.11020 0.01721 -0.04185 21 1PZ 0.06527 0.01108 -0.15687 -0.08690 0.01311 22 10 H 1S -0.23658 0.27344 -0.17101 -0.01755 0.16180 23 11 C 1S 0.16411 0.00406 0.11726 -0.00865 -0.02501 24 1PX 0.11782 0.31388 0.20620 0.04343 -0.11097 25 1PY -0.16419 -0.00019 0.06493 -0.06026 0.30164 26 1PZ 0.19074 0.01225 -0.25354 -0.44352 -0.10584 27 12 H 1S 0.22963 0.08181 -0.06705 -0.28337 -0.13604 28 13 C 1S -0.16408 0.00410 -0.11728 -0.00849 -0.02499 29 1PX 0.11770 -0.31393 0.20616 -0.04391 0.11092 30 1PY 0.16424 -0.00024 -0.06496 -0.06019 0.30163 31 1PZ 0.19089 -0.01226 -0.25285 0.44381 0.10586 32 14 H 1S -0.05867 0.16973 -0.28145 0.20113 -0.01254 33 15 H 1S -0.22968 0.08173 0.06673 -0.28344 -0.13601 34 16 H 1S 0.05869 0.16961 0.28178 0.20079 -0.01249 11 12 13 14 15 O O O O O Eigenvalues -- -0.48657 -0.47826 -0.47267 -0.41843 -0.41193 1 1 C 1S 0.06606 0.01037 -0.04031 0.03224 0.00502 2 1PX -0.09576 -0.15574 -0.00804 -0.27640 0.36240 3 1PY 0.39103 -0.03225 -0.28865 -0.04215 0.00628 4 1PZ 0.08548 -0.31738 -0.03394 0.39006 0.24473 5 2 H 1S -0.02907 0.24705 0.01011 -0.29076 -0.23060 6 3 H 1S -0.23261 -0.09807 0.15582 0.01651 0.20815 7 4 C 1S 0.06607 -0.01050 0.04029 0.03225 0.00502 8 1PX 0.09546 -0.15597 -0.00817 0.27641 -0.36238 9 1PY 0.39101 0.03149 0.28864 -0.04186 0.00608 10 1PZ -0.08616 -0.31734 -0.03391 -0.38998 -0.24471 11 5 H 1S -0.02947 -0.24708 -0.01002 -0.29071 -0.23057 12 6 H 1S -0.23241 0.09849 -0.15582 0.01621 0.20820 13 7 C 1S -0.07100 0.03491 0.04211 -0.00508 0.02503 14 1PX -0.04368 -0.03536 -0.00526 0.11825 -0.23171 15 1PY 0.33660 0.07310 -0.28152 0.00764 -0.03080 16 1PZ -0.00807 0.26868 0.01328 0.06570 0.00276 17 8 H 1S 0.19571 0.07623 -0.16574 -0.05348 0.10151 18 9 C 1S -0.07108 -0.03474 -0.04213 -0.00509 0.02503 19 1PX 0.04357 -0.03536 -0.00531 -0.11824 0.23172 20 1PY 0.33647 -0.07389 0.28155 0.00747 -0.03066 21 1PZ 0.00876 0.26864 0.01335 -0.06576 -0.00288 22 10 H 1S 0.19557 -0.07659 0.16574 -0.05362 0.10160 23 11 C 1S 0.01582 0.01633 -0.09653 0.01735 0.03027 24 1PX -0.04403 0.01606 0.45967 0.16618 -0.29135 25 1PY -0.32306 0.09624 0.00633 0.00895 -0.07685 26 1PZ 0.03203 0.35515 0.04759 -0.24068 -0.11473 27 12 H 1S 0.04765 0.25457 0.09847 -0.14006 -0.15130 28 13 C 1S 0.01578 -0.01635 0.09652 0.01737 0.03028 29 1PX 0.04413 0.01601 0.45965 -0.16619 0.29134 30 1PY -0.32321 -0.09567 -0.00631 0.00861 -0.07671 31 1PZ -0.03140 0.35523 0.04771 0.24066 0.11472 32 14 H 1S -0.05371 0.12866 -0.21948 0.23889 -0.13755 33 15 H 1S 0.04723 -0.25470 -0.09835 -0.14013 -0.15118 34 16 H 1S -0.05392 -0.12870 0.21939 0.23896 -0.13744 16 17 18 19 20 O O V V V Eigenvalues -- -0.40129 -0.34560 0.05574 0.15171 0.15377 1 1 C 1S 0.01657 0.00366 0.02054 0.11125 -0.05639 2 1PX 0.00485 0.04033 0.01797 0.13034 0.54898 3 1PY 0.33758 0.03783 0.03028 0.30792 0.19313 4 1PZ -0.04183 0.04006 0.01116 0.08402 -0.09597 5 2 H 1S 0.03858 -0.04046 -0.00443 0.00865 -0.00171 6 3 H 1S -0.24251 -0.00103 0.00177 0.14622 -0.07976 7 4 C 1S -0.01653 -0.00371 0.02058 0.11104 0.05675 8 1PX 0.00523 0.04036 -0.01804 -0.13195 0.54860 9 1PY -0.33764 -0.03793 0.03036 0.30840 -0.19217 10 1PZ -0.04199 0.04004 -0.01119 -0.08381 -0.09615 11 5 H 1S -0.03879 0.04042 -0.00443 0.00860 0.00174 12 6 H 1S 0.24248 0.00109 0.00174 0.14601 0.08019 13 7 C 1S 0.00562 0.00023 -0.00089 -0.09781 -0.01333 14 1PX -0.02661 -0.03993 0.04915 0.10111 0.11279 15 1PY -0.33269 0.00743 0.00029 0.27051 0.02632 16 1PZ 0.03179 0.62642 -0.68991 0.03738 -0.00040 17 8 H 1S -0.24171 0.00385 -0.00201 -0.15894 0.07852 18 9 C 1S -0.00562 -0.00023 -0.00089 -0.09785 0.01311 19 1PX -0.02678 -0.03991 -0.04915 -0.10143 0.11255 20 1PY 0.33265 -0.00766 0.00005 0.27059 -0.02563 21 1PZ 0.03190 0.62642 0.68991 -0.03726 -0.00045 22 10 H 1S 0.24164 -0.00383 -0.00200 -0.15874 -0.07897 23 11 C 1S -0.00211 0.00038 -0.00799 -0.01849 -0.11423 24 1PX 0.00729 0.01548 0.00962 0.01646 0.23311 25 1PY -0.38135 0.00597 0.01534 0.47140 0.17744 26 1PZ 0.03441 -0.21402 -0.01015 0.06415 0.06438 27 12 H 1S 0.06510 -0.18920 -0.11214 0.00755 -0.03374 28 13 C 1S 0.00211 -0.00037 -0.00801 -0.01879 0.11411 29 1PX 0.00703 0.01554 -0.00964 -0.01713 0.23293 30 1PY 0.38142 -0.00593 0.01536 0.47188 -0.17608 31 1PZ 0.03456 -0.21400 0.01013 -0.06435 0.06427 32 14 H 1S 0.04349 -0.13314 0.08195 -0.01094 0.13890 33 15 H 1S -0.06520 0.18922 -0.11216 0.00747 0.03365 34 16 H 1S -0.04328 0.13322 0.08201 -0.01054 -0.13892 21 22 23 24 25 V V V V V Eigenvalues -- 0.16945 0.17365 0.18256 0.20905 0.21340 1 1 C 1S 0.20429 -0.12874 0.19091 -0.10854 0.02818 2 1PX -0.07819 -0.12093 -0.18683 0.21445 -0.07792 3 1PY 0.25390 -0.23943 0.08558 -0.21054 0.07325 4 1PZ 0.23631 -0.11078 0.29504 0.10283 -0.15192 5 2 H 1S 0.11202 -0.03996 0.18314 0.22334 -0.18726 6 3 H 1S 0.03367 -0.01101 -0.09416 -0.23192 0.12308 7 4 C 1S -0.20446 -0.12846 -0.19092 0.10856 0.02829 8 1PX -0.07805 0.12123 -0.18681 0.21422 0.07821 9 1PY -0.25411 -0.23914 -0.08554 0.21039 0.07347 10 1PZ 0.23650 0.11058 0.29506 0.10235 0.15199 11 5 H 1S -0.11200 -0.03988 -0.18314 -0.22292 -0.18748 12 6 H 1S -0.03370 -0.01094 0.09413 0.23151 0.12331 13 7 C 1S 0.17026 -0.16456 -0.10554 -0.05472 0.03599 14 1PX -0.17948 0.12870 0.29051 -0.17643 -0.01795 15 1PY -0.22465 0.28741 0.15663 0.03097 -0.01946 16 1PZ -0.02126 -0.02393 0.00929 -0.03858 -0.08699 17 8 H 1S -0.05051 -0.05799 0.13513 -0.07807 -0.02226 18 9 C 1S -0.17043 -0.16437 0.10555 0.05480 0.03622 19 1PX -0.17964 -0.12851 0.29053 -0.17636 0.01754 20 1PY 0.22493 0.28714 -0.15663 -0.03088 -0.01966 21 1PZ -0.02110 0.02403 0.00928 -0.03870 0.08692 22 10 H 1S 0.05044 -0.05806 -0.13512 0.07789 -0.02208 23 11 C 1S -0.01136 0.25468 -0.14201 0.01932 -0.01418 24 1PX -0.04368 -0.40703 0.26199 -0.17428 0.15907 25 1PY 0.43482 0.04355 -0.12534 -0.05001 0.01451 26 1PZ 0.08170 -0.14252 0.14925 0.26790 -0.38559 27 12 H 1S -0.00854 0.10252 -0.16312 -0.22884 0.33434 28 13 C 1S 0.01162 0.25470 0.14201 -0.01928 -0.01414 29 1PX -0.04320 0.40704 0.26190 -0.17433 -0.15945 30 1PY -0.43482 0.04405 0.12532 0.04998 0.01456 31 1PZ 0.08186 0.14271 0.14940 0.26734 0.38595 32 14 H 1S -0.07347 0.06492 -0.00763 -0.28999 -0.34342 33 15 H 1S 0.00867 0.10253 0.16312 0.22841 0.33472 34 16 H 1S 0.07356 0.06483 0.00766 0.29033 -0.34300 26 27 28 29 30 V V V V V Eigenvalues -- 0.21869 0.22411 0.22837 0.23395 0.23762 1 1 C 1S -0.12867 0.01838 -0.05144 0.03200 0.14540 2 1PX -0.14934 -0.07370 -0.01646 0.13682 0.04002 3 1PY 0.21177 0.23756 -0.08454 -0.07567 -0.14678 4 1PZ -0.18847 -0.25288 -0.02700 0.23808 -0.06358 5 2 H 1S -0.12389 -0.26853 0.01025 0.19540 -0.14806 6 3 H 1S 0.37394 0.27165 -0.00184 -0.19424 -0.19188 7 4 C 1S -0.12861 -0.01853 0.05143 0.03229 -0.14523 8 1PX 0.14957 -0.07345 -0.01640 -0.13683 0.03991 9 1PY 0.21233 -0.23736 0.08458 -0.07603 0.14666 10 1PZ 0.18883 -0.25246 -0.02692 -0.23810 -0.06363 11 5 H 1S -0.12441 0.26828 -0.01036 0.19526 0.14798 12 6 H 1S 0.37451 -0.27112 0.00194 -0.19463 0.19166 13 7 C 1S -0.14895 -0.04742 0.43912 -0.23769 0.07808 14 1PX 0.10275 0.01377 0.26850 0.19612 0.32222 15 1PY -0.15991 0.02586 0.01153 -0.16089 -0.32294 16 1PZ 0.02447 -0.02536 0.01021 -0.01097 0.01670 17 8 H 1S 0.28707 0.02389 -0.21005 0.36663 0.32586 18 9 C 1S -0.14896 0.04728 -0.43907 -0.23773 -0.07839 19 1PX -0.10288 0.01367 0.26854 -0.19622 0.32191 20 1PY -0.15989 -0.02602 -0.01149 -0.16116 0.32280 21 1PZ -0.02453 -0.02544 0.01022 0.01091 0.01681 22 10 H 1S 0.28713 -0.02360 0.20998 0.36689 -0.32541 23 11 C 1S -0.12630 -0.04611 0.28331 -0.06857 -0.03451 24 1PX -0.11455 -0.02575 0.01737 -0.02592 -0.19934 25 1PY -0.02092 -0.04427 0.01985 0.15812 0.03659 26 1PZ 0.08083 0.31911 0.08081 -0.14706 0.01513 27 12 H 1S 0.03817 -0.25075 -0.25766 0.18204 0.06372 28 13 C 1S -0.12634 0.04593 -0.28330 -0.06864 0.03472 29 1PX 0.11450 -0.02572 0.01730 0.02596 -0.19951 30 1PY -0.02094 0.04422 -0.01987 0.15820 -0.03642 31 1PZ -0.08102 0.31879 0.08087 0.14717 0.01518 32 14 H 1S 0.21510 -0.23363 0.16111 -0.03301 -0.16149 33 15 H 1S 0.03792 0.25066 0.25768 0.18220 -0.06372 34 16 H 1S 0.21498 0.23408 -0.16115 -0.03311 0.16116 31 32 33 34 V V V V Eigenvalues -- 0.23942 0.24170 0.24414 0.24682 1 1 C 1S -0.00623 0.38492 -0.36133 -0.11610 2 1PX -0.05958 0.00741 -0.12243 0.05381 3 1PY -0.01819 -0.10898 0.09231 0.10918 4 1PZ -0.08636 -0.07685 0.25037 0.03890 5 2 H 1S -0.05730 -0.31233 0.41628 0.10818 6 3 H 1S 0.04489 -0.29762 0.25464 0.10301 7 4 C 1S -0.00645 -0.38442 -0.36184 0.11633 8 1PX 0.05954 0.00713 0.12246 0.05376 9 1PY -0.01815 0.10879 0.09231 -0.10921 10 1PZ 0.08639 -0.07673 -0.25057 0.03917 11 5 H 1S -0.05719 0.31191 0.41677 -0.10850 12 6 H 1S 0.04502 0.29713 0.25498 -0.10314 13 7 C 1S -0.14766 0.06203 0.05004 0.23638 14 1PX 0.14452 -0.09685 -0.04288 0.23020 15 1PY -0.02913 0.23142 0.03685 0.20097 16 1PZ 0.02340 -0.01037 -0.02338 0.01846 17 8 H 1S 0.18902 -0.24420 -0.07398 -0.18782 18 9 C 1S -0.14760 -0.06207 0.04978 -0.23640 19 1PX -0.14491 -0.09685 0.04306 0.23021 20 1PY -0.02951 -0.23149 0.03651 -0.20096 21 1PZ -0.02343 -0.01046 0.02339 0.01835 22 10 H 1S 0.18943 0.24427 -0.07366 0.18784 23 11 C 1S 0.37877 -0.10780 0.06998 -0.30937 24 1PX 0.18824 0.06578 0.03331 -0.17655 25 1PY 0.04361 0.05309 -0.08487 -0.02557 26 1PZ 0.09198 0.01180 -0.09185 -0.05246 27 12 H 1S -0.34387 0.04492 -0.00515 0.25731 28 13 C 1S 0.37878 0.10740 0.07034 0.30940 29 1PX -0.18799 0.06601 -0.03342 -0.17656 30 1PY 0.04354 -0.05294 -0.08490 0.02557 31 1PZ -0.09202 0.01179 0.09184 -0.05263 32 14 H 1S -0.30970 -0.03045 -0.10596 -0.25766 33 15 H 1S -0.34377 -0.04462 -0.00539 -0.25737 34 16 H 1S -0.30978 0.03086 -0.10570 0.25764 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08549 2 1PX 0.01503 1.00757 3 1PY -0.03553 -0.03968 1.03962 4 1PZ 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6 H 1S 0.01558 0.87796 13 7 C 1S -0.00163 0.03628 1.10973 14 1PX 0.00381 -0.02946 -0.04116 0.99958 15 1PY 0.00193 -0.04842 0.04519 -0.03500 1.02898 16 1PZ -0.00794 0.00415 -0.00066 0.00119 -0.00288 17 8 H 1S 0.00236 -0.01101 0.56867 -0.41791 0.68298 18 9 C 1S 0.00057 0.00967 0.32664 0.50996 -0.02049 19 1PX -0.00332 -0.00075 -0.50995 -0.59495 0.00839 20 1PY -0.00145 -0.00545 -0.02054 -0.00843 0.13179 21 1PZ 0.00953 0.00492 -0.03229 -0.10641 0.00133 22 10 H 1S -0.00045 0.00894 -0.01954 -0.01720 0.00672 23 11 C 1S -0.00902 0.03533 0.00064 -0.00822 0.00950 24 1PX 0.00387 -0.03328 0.00968 0.02025 0.00431 25 1PY 0.01296 -0.05110 -0.00127 -0.02485 0.01302 26 1PZ 0.00689 -0.01382 -0.00111 0.00461 -0.00013 27 12 H 1S 0.01038 0.00232 0.01570 0.02783 0.00027 28 13 C 1S 0.00030 -0.01011 0.23080 -0.21608 -0.37397 29 1PX -0.00097 -0.01047 0.28229 -0.15599 -0.38486 30 1PY 0.00636 0.00311 0.39322 -0.34601 -0.46663 31 1PZ -0.00802 -0.00170 0.03096 -0.03052 -0.04571 32 14 H 1S -0.01282 0.00499 -0.00585 -0.00458 0.00487 33 15 H 1S 0.06112 -0.01438 -0.00015 0.00176 0.00216 34 16 H 1S 0.00579 -0.01137 0.02908 0.03368 0.00072 16 17 18 19 20 16 1PZ 1.01836 17 8 H 1S -0.02998 0.86797 18 9 C 1S 0.03229 -0.01954 1.10973 19 1PX -0.10641 0.01720 0.04116 0.99957 20 1PY -0.00164 0.00672 0.04519 0.03500 1.02898 21 1PZ 0.96762 0.00172 0.00067 0.00120 0.00288 22 10 H 1S -0.00171 -0.01712 0.56867 0.41784 0.68302 23 11 C 1S -0.00393 0.04600 0.23080 0.21612 -0.37395 24 1PX 0.01091 -0.05110 -0.28237 -0.15610 0.38495 25 1PY 0.00429 0.06769 0.39317 0.34604 -0.46654 26 1PZ -0.07086 -0.00574 -0.03082 -0.03040 0.04547 27 12 H 1S -0.10741 -0.00385 -0.00015 -0.00175 0.00214 28 13 C 1S -0.01545 -0.02031 0.00064 0.00822 0.00950 29 1PX -0.02515 -0.01853 -0.00968 0.02025 -0.00432 30 1PY -0.02624 -0.02249 -0.00127 0.02485 0.01302 31 1PZ 0.14615 -0.00532 0.00112 0.00461 0.00016 32 14 H 1S 0.02943 -0.00880 0.02909 -0.03371 0.00074 33 15 H 1S -0.04106 0.00900 0.01568 -0.02781 0.00023 34 16 H 1S 0.08187 -0.00800 -0.00584 0.00458 0.00488 21 22 23 24 25 21 1PZ 1.01836 22 10 H 1S 0.03022 0.86797 23 11 C 1S 0.01532 -0.02031 1.08176 24 1PX -0.02502 0.01854 0.04522 1.05373 25 1PY 0.02601 -0.02248 -0.00929 0.00679 0.98993 26 1PZ 0.14617 0.00530 0.01067 -0.02100 -0.01997 27 12 H 1S 0.04106 0.00897 0.50234 0.25406 -0.10179 28 13 C 1S 0.00394 0.04600 -0.01992 0.02068 -0.00822 29 1PX 0.01092 0.05108 -0.02067 0.02055 -0.00836 30 1PY -0.00427 0.06769 -0.00823 0.00837 -0.02739 31 1PZ -0.07085 0.00576 -0.00414 0.00451 0.00057 32 14 H 1S -0.08182 -0.00801 0.00648 -0.00512 -0.00095 33 15 H 1S 0.10743 -0.00384 0.00073 -0.00044 0.00324 34 16 H 1S -0.02945 -0.00878 0.50839 0.66906 0.08179 26 27 28 29 30 26 1PZ 1.13077 27 12 H 1S 0.79622 0.86094 28 13 C 1S 0.00413 0.00073 1.08177 29 1PX 0.00449 0.00044 -0.04522 1.05374 30 1PY -0.00057 0.00324 -0.00929 -0.00679 0.98994 31 1PZ 0.00469 0.00864 -0.01070 -0.02105 0.01998 32 14 H 1S 0.00317 0.01106 0.50840 -0.66938 0.08169 33 15 H 1S -0.00865 -0.01257 0.50234 -0.25355 -0.10188 34 16 H 1S -0.50384 0.02183 0.00648 0.00512 -0.00095 31 32 33 34 31 1PZ 1.13075 32 14 H 1S 0.50343 0.86747 33 15 H 1S -0.79637 0.02183 0.86094 34 16 H 1S -0.00317 -0.00072 0.01107 0.86746 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08549 2 1PX 0.00000 1.00757 3 1PY 0.00000 0.00000 1.03962 4 1PZ 0.00000 0.00000 0.00000 1.11259 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86756 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.87796 7 4 C 1S 0.00000 1.08549 8 1PX 0.00000 0.00000 1.00756 9 1PY 0.00000 0.00000 0.00000 1.03965 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.11257 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86755 12 6 H 1S 0.00000 0.87796 13 7 C 1S 0.00000 0.00000 1.10973 14 1PX 0.00000 0.00000 0.00000 0.99958 15 1PY 0.00000 0.00000 0.00000 0.00000 1.02898 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.01836 17 8 H 1S 0.00000 0.86797 18 9 C 1S 0.00000 0.00000 1.10973 19 1PX 0.00000 0.00000 0.00000 0.99957 20 1PY 0.00000 0.00000 0.00000 0.00000 1.02898 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PZ 1.01836 22 10 H 1S 0.00000 0.86797 23 11 C 1S 0.00000 0.00000 1.08176 24 1PX 0.00000 0.00000 0.00000 1.05373 25 1PY 0.00000 0.00000 0.00000 0.00000 0.98993 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.13077 27 12 H 1S 0.00000 0.86094 28 13 C 1S 0.00000 0.00000 1.08177 29 1PX 0.00000 0.00000 0.00000 1.05374 30 1PY 0.00000 0.00000 0.00000 0.00000 0.98994 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PZ 1.13075 32 14 H 1S 0.00000 0.86747 33 15 H 1S 0.00000 0.00000 0.86094 34 16 H 1S 0.00000 0.00000 0.00000 0.86746 Gross orbital populations: 1 1 1 C 1S 1.08549 2 1PX 1.00757 3 1PY 1.03962 4 1PZ 1.11259 5 2 H 1S 0.86756 6 3 H 1S 0.87796 7 4 C 1S 1.08549 8 1PX 1.00756 9 1PY 1.03965 10 1PZ 1.11257 11 5 H 1S 0.86755 12 6 H 1S 0.87796 13 7 C 1S 1.10973 14 1PX 0.99958 15 1PY 1.02898 16 1PZ 1.01836 17 8 H 1S 0.86797 18 9 C 1S 1.10973 19 1PX 0.99957 20 1PY 1.02898 21 1PZ 1.01836 22 10 H 1S 0.86797 23 11 C 1S 1.08176 24 1PX 1.05373 25 1PY 0.98993 26 1PZ 1.13077 27 12 H 1S 0.86094 28 13 C 1S 1.08177 29 1PX 1.05374 30 1PY 0.98994 31 1PZ 1.13075 32 14 H 1S 0.86747 33 15 H 1S 0.86094 34 16 H 1S 0.86746 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.245270 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.867558 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.877963 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.245264 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.867551 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877964 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.156643 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867973 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.156646 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867974 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.256191 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860943 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.256192 0.000000 0.000000 0.000000 14 H 0.000000 0.867470 0.000000 0.000000 15 H 0.000000 0.000000 0.860935 0.000000 16 H 0.000000 0.000000 0.000000 0.867462 Mulliken charges: 1 1 C -0.245270 2 H 0.132442 3 H 0.122037 4 C -0.245264 5 H 0.132449 6 H 0.122036 7 C -0.156643 8 H 0.132027 9 C -0.156646 10 H 0.132026 11 C -0.256191 12 H 0.139057 13 C -0.256192 14 H 0.132530 15 H 0.139065 16 H 0.132538 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009209 4 C 0.009221 7 C -0.024617 9 C -0.024621 11 C 0.015404 13 C 0.015403 APT charges: 1 1 C -0.217293 2 H 0.117539 3 H 0.113935 4 C -0.217292 5 H 0.117549 6 H 0.113933 7 C -0.129129 8 H 0.139661 9 C -0.129113 10 H 0.139657 11 C -0.292146 12 H 0.132876 13 C -0.292121 14 H 0.134517 15 H 0.132875 16 H 0.134523 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.014181 4 C 0.014191 7 C 0.010531 9 C 0.010544 11 C -0.024747 13 C -0.024729 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.3718 Z= -0.0002 Tot= 0.3718 N-N= 1.464421267131D+02 E-N=-2.509591799435D+02 KE=-2.116774115525D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074193 -1.102631 2 O -0.949921 -0.977653 3 O -0.943721 -0.961580 4 O -0.789547 -0.800003 5 O -0.765557 -0.783393 6 O -0.643684 -0.666772 7 O -0.613943 -0.609346 8 O -0.552639 -0.577844 9 O -0.528768 -0.535121 10 O -0.508127 -0.473790 11 O -0.486568 -0.479525 12 O -0.478256 -0.493948 13 O -0.472669 -0.473767 14 O -0.418431 -0.440376 15 O -0.411934 -0.427113 16 O -0.401294 -0.410099 17 O -0.345597 -0.370908 18 V 0.055737 -0.251853 19 V 0.151707 -0.185180 20 V 0.153767 -0.180234 21 V 0.169453 -0.180534 22 V 0.173650 -0.189193 23 V 0.182563 -0.194481 24 V 0.209047 -0.223860 25 V 0.213398 -0.229220 26 V 0.218691 -0.234945 27 V 0.224114 -0.217973 28 V 0.228368 -0.225511 29 V 0.233952 -0.211888 30 V 0.237615 -0.187458 31 V 0.239423 -0.235696 32 V 0.241699 -0.235136 33 V 0.244135 -0.229698 34 V 0.246818 -0.202490 Total kinetic energy from orbitals=-2.116774115525D+01 Exact polarizability: 59.567 0.001 39.689 2.193 0.001 28.853 Approx polarizability: 42.263 0.001 26.399 1.783 0.001 20.191 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 --- -2.1666 -2.0592 -1.7359 0.0137 0.0231 0.2429 Low frequencies --- 119.3948 243.6744 343.3542 Diagonal vibrational polarizability: 3.6262770 1.9679463 6.5521186 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 -- 119.3948 243.6744 343.3542 Red. masses -- 1.7421 1.7375 1.8423 Frc consts -- 0.0146 0.0608 0.1280 IR Inten -- 0.8573 0.2430 0.0135 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.06 0.06 -0.05 0.13 -0.01 -0.01 -0.02 2 1 -0.02 -0.21 0.06 0.25 -0.32 0.12 -0.01 0.03 -0.02 3 1 -0.01 0.00 0.19 0.04 0.03 0.44 0.01 -0.01 -0.05 4 6 -0.01 0.04 0.06 -0.06 -0.05 -0.13 0.01 -0.01 0.02 5 1 -0.02 0.21 0.06 -0.25 -0.32 -0.12 0.01 0.03 0.02 6 1 -0.01 0.00 0.19 -0.04 0.03 -0.44 -0.01 -0.01 0.05 7 6 -0.02 0.00 0.09 0.00 0.02 0.06 -0.01 0.02 0.18 8 1 -0.03 0.00 0.26 0.00 0.03 0.13 -0.05 0.01 0.43 9 6 -0.02 0.00 0.09 0.00 0.02 -0.06 0.01 0.02 -0.18 10 1 -0.03 0.00 0.26 0.00 0.03 -0.13 0.05 0.01 -0.43 11 6 0.02 0.01 -0.14 0.01 0.04 -0.05 -0.05 -0.01 0.04 12 1 0.30 0.02 -0.24 0.12 0.15 -0.08 -0.35 0.07 0.17 13 6 0.02 -0.01 -0.14 -0.01 0.04 0.05 0.05 -0.01 -0.04 14 1 -0.15 -0.05 -0.38 0.05 0.01 0.16 -0.13 -0.12 -0.29 15 1 0.30 -0.02 -0.24 -0.12 0.15 0.08 0.35 0.07 -0.16 16 1 -0.15 0.05 -0.38 -0.05 0.01 -0.16 0.13 -0.12 0.29 4 5 6 A A A Frequencies -- 469.4767 480.1055 672.2138 Red. masses -- 2.7738 4.2415 1.7010 Frc consts -- 0.3602 0.5760 0.4529 IR Inten -- 7.2733 0.2506 43.4790 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.16 -0.06 0.04 0.17 0.05 -0.03 -0.01 -0.03 2 1 0.31 -0.38 -0.05 0.07 0.29 0.04 0.10 -0.28 -0.01 3 1 0.05 -0.13 0.22 -0.13 0.04 -0.01 0.00 0.09 0.27 4 6 0.14 0.16 -0.06 -0.04 0.17 -0.05 -0.03 0.01 -0.03 5 1 0.31 0.38 -0.05 -0.07 0.29 -0.04 0.10 0.28 -0.02 6 1 0.05 0.13 0.22 0.13 0.04 0.01 0.00 -0.09 0.27 7 6 -0.11 0.10 0.01 -0.01 -0.19 0.08 0.09 -0.12 0.00 8 1 -0.03 0.14 0.05 0.12 -0.09 0.24 0.01 -0.14 0.31 9 6 -0.11 -0.10 0.01 0.01 -0.19 -0.08 0.09 0.12 0.00 10 1 -0.03 -0.14 0.05 -0.12 -0.09 -0.24 0.01 0.14 0.31 11 6 -0.05 -0.09 0.01 0.27 0.00 0.04 -0.05 0.05 -0.04 12 1 -0.20 -0.09 0.08 0.32 0.07 0.03 -0.34 0.01 0.08 13 6 -0.05 0.09 0.01 -0.27 0.00 -0.04 -0.05 -0.05 -0.04 14 1 0.04 -0.04 0.17 -0.24 -0.02 -0.01 0.11 0.07 0.20 15 1 -0.20 0.09 0.08 -0.32 0.07 -0.03 -0.34 -0.01 0.08 16 1 0.04 0.04 0.17 0.24 -0.02 0.01 0.11 -0.07 0.20 7 8 9 A A A Frequencies -- 763.9960 806.1948 918.5502 Red. masses -- 1.3112 1.3468 2.3138 Frc consts -- 0.4509 0.5157 1.1502 IR Inten -- 31.3021 6.5422 18.5079 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.05 -0.01 -0.04 0.06 -0.09 0.13 -0.04 2 1 -0.15 0.16 0.04 -0.05 0.29 0.03 0.17 -0.21 -0.02 3 1 0.03 -0.04 -0.17 0.01 -0.11 -0.25 -0.10 0.24 0.44 4 6 0.01 -0.01 0.05 0.01 -0.04 -0.05 -0.09 -0.13 -0.04 5 1 -0.15 -0.16 0.04 0.05 0.29 -0.03 0.17 0.21 -0.02 6 1 0.03 0.04 -0.17 -0.01 -0.11 0.25 -0.10 -0.24 0.44 7 6 -0.03 0.05 -0.07 0.00 0.03 0.02 -0.05 0.12 0.01 8 1 -0.05 0.07 0.57 -0.05 0.01 0.24 -0.02 0.12 -0.04 9 6 -0.03 -0.05 -0.07 0.00 0.03 -0.02 -0.05 -0.12 0.01 10 1 -0.05 -0.07 0.57 0.05 0.01 -0.24 -0.02 -0.12 -0.04 11 6 0.03 -0.02 -0.03 -0.04 -0.01 0.09 0.12 0.02 -0.01 12 1 -0.13 0.11 0.05 0.33 0.10 -0.06 -0.01 -0.06 0.03 13 6 0.03 0.02 -0.03 0.04 -0.01 -0.09 0.12 -0.02 -0.01 14 1 0.13 0.08 0.11 0.25 -0.02 0.27 0.23 -0.03 0.17 15 1 -0.13 -0.11 0.05 -0.33 0.10 0.06 -0.01 0.07 0.03 16 1 0.13 -0.08 0.11 -0.25 -0.03 -0.27 0.23 0.03 0.17 10 11 12 A A A Frequencies -- 929.1980 942.4668 960.7400 Red. masses -- 1.6646 1.5033 1.9417 Frc consts -- 0.8468 0.7867 1.0559 IR Inten -- 5.9393 4.4393 0.6179 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.10 -0.03 -0.02 0.01 -0.05 0.07 -0.10 -0.05 2 1 0.05 -0.20 -0.02 0.34 0.02 -0.06 -0.02 -0.07 -0.02 3 1 -0.11 0.14 0.29 -0.13 -0.01 0.14 0.15 -0.05 -0.12 4 6 0.06 0.10 0.03 -0.02 -0.01 -0.05 -0.07 -0.10 0.05 5 1 -0.05 -0.20 0.02 0.34 -0.02 -0.06 0.02 -0.07 0.02 6 1 0.11 0.14 -0.29 -0.13 0.01 0.14 -0.15 -0.05 0.12 7 6 0.01 -0.05 -0.06 0.02 -0.01 -0.08 0.00 0.05 -0.11 8 1 -0.05 -0.06 0.48 0.00 0.00 0.34 0.01 0.09 0.54 9 6 -0.01 -0.05 0.06 0.02 0.01 -0.08 0.00 0.05 0.11 10 1 0.05 -0.06 -0.48 0.00 0.00 0.34 -0.01 0.09 -0.54 11 6 -0.08 -0.03 0.03 -0.03 0.00 0.11 0.09 0.04 -0.01 12 1 0.05 -0.20 -0.04 0.32 0.10 -0.03 -0.02 -0.12 0.01 13 6 0.08 -0.03 -0.03 -0.03 0.00 0.11 -0.09 0.04 0.01 14 1 0.15 0.03 0.09 -0.22 0.03 -0.22 -0.15 0.23 -0.14 15 1 -0.05 -0.20 0.04 0.32 -0.10 -0.03 0.02 -0.12 -0.01 16 1 -0.15 0.03 -0.09 -0.22 -0.03 -0.22 0.16 0.23 0.14 13 14 15 A A A Frequencies -- 995.0556 1027.9177 1071.7074 Red. masses -- 1.9160 2.1214 2.0040 Frc consts -- 1.1178 1.3206 1.3561 IR Inten -- 15.7933 9.1578 0.9072 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.10 0.02 -0.06 0.02 0.03 -0.02 0.02 0.12 2 1 -0.04 -0.05 0.02 0.03 -0.02 0.01 -0.08 0.28 0.08 3 1 0.41 0.30 0.05 -0.35 -0.17 0.09 -0.01 -0.04 -0.13 4 6 0.05 -0.10 0.02 0.06 0.01 -0.03 0.02 0.02 -0.12 5 1 -0.04 0.05 0.02 -0.03 -0.02 -0.01 0.08 0.28 -0.08 6 1 0.41 -0.30 0.05 0.36 -0.17 -0.09 0.01 -0.04 0.13 7 6 0.05 0.08 0.00 -0.04 0.15 -0.03 0.02 -0.05 -0.11 8 1 0.32 0.23 0.03 -0.24 0.01 0.03 0.01 -0.04 0.21 9 6 0.05 -0.08 0.00 0.04 0.15 0.03 -0.02 -0.05 0.11 10 1 0.32 -0.23 0.03 0.24 0.01 -0.03 -0.01 -0.04 -0.21 11 6 -0.14 -0.02 -0.02 0.10 -0.10 -0.01 -0.05 0.01 -0.11 12 1 -0.04 -0.03 -0.03 0.05 -0.17 -0.01 -0.29 0.33 0.06 13 6 -0.14 0.02 -0.02 -0.10 -0.10 0.01 0.05 0.01 0.11 14 1 -0.15 0.01 -0.09 -0.13 -0.42 -0.02 -0.09 -0.30 -0.07 15 1 -0.04 0.03 -0.03 -0.05 -0.17 0.01 0.29 0.33 -0.06 16 1 -0.15 -0.01 -0.09 0.13 -0.42 0.02 0.09 -0.30 0.07 16 17 18 A A A Frequencies -- 1108.9052 1122.2635 1156.1604 Red. masses -- 1.1195 1.2309 1.1447 Frc consts -- 0.8111 0.9134 0.9015 IR Inten -- 4.2302 1.7861 0.9653 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.07 -0.02 -0.02 0.00 -0.01 0.03 2 1 0.26 0.18 -0.02 -0.27 -0.24 0.01 0.17 0.19 0.01 3 1 -0.13 -0.07 0.01 0.32 0.22 0.03 -0.28 -0.16 0.02 4 6 0.01 -0.01 0.00 0.07 -0.02 0.02 0.00 0.01 0.03 5 1 0.26 -0.18 -0.02 0.27 -0.24 -0.01 0.17 -0.19 0.01 6 1 -0.13 0.07 0.01 -0.32 0.22 -0.03 -0.28 0.16 0.02 7 6 0.00 0.02 0.05 -0.01 0.00 -0.01 0.03 0.03 -0.01 8 1 0.09 0.06 -0.11 0.14 0.10 0.01 0.23 0.14 0.02 9 6 0.00 -0.02 0.05 0.01 0.00 0.01 0.03 -0.03 -0.01 10 1 0.09 -0.06 -0.11 -0.14 0.10 -0.01 0.23 -0.14 0.02 11 6 -0.02 0.01 -0.04 0.04 0.03 0.05 -0.03 0.05 -0.03 12 1 -0.08 0.46 0.05 0.09 0.17 0.04 -0.10 -0.05 -0.01 13 6 -0.02 -0.01 -0.04 -0.04 0.03 -0.05 -0.03 -0.05 -0.03 14 1 0.03 0.35 -0.02 -0.02 -0.37 0.04 -0.01 -0.48 0.07 15 1 -0.08 -0.46 0.05 -0.09 0.17 -0.04 -0.10 0.05 -0.01 16 1 0.03 -0.35 -0.02 0.02 -0.37 -0.04 -0.01 0.48 0.07 19 20 21 A A A Frequencies -- 1168.7659 1184.5010 1193.3136 Red. masses -- 1.2397 1.4378 1.3886 Frc consts -- 0.9978 1.1886 1.1650 IR Inten -- 0.1103 1.4579 0.1894 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.05 0.08 0.01 -0.11 0.03 0.06 0.06 2 1 -0.15 0.04 0.06 0.22 -0.04 -0.09 0.36 0.25 0.02 3 1 0.42 0.23 -0.07 0.03 0.04 0.04 -0.07 -0.02 0.04 4 6 -0.05 0.04 -0.05 -0.08 0.01 0.11 0.03 -0.06 0.06 5 1 0.15 0.04 -0.06 -0.22 -0.04 0.09 0.36 -0.25 0.02 6 1 -0.42 0.23 0.07 -0.03 0.04 -0.04 -0.07 0.02 0.04 7 6 -0.01 0.02 0.01 0.00 0.00 -0.02 -0.02 -0.04 -0.01 8 1 -0.34 -0.20 -0.03 -0.32 -0.20 0.00 -0.17 -0.11 -0.01 9 6 0.01 0.02 -0.01 0.00 0.00 0.02 -0.02 0.04 -0.01 10 1 0.34 -0.20 0.03 0.32 -0.20 0.00 -0.17 0.11 -0.01 11 6 -0.01 -0.05 -0.02 -0.01 -0.03 0.01 -0.02 -0.07 -0.05 12 1 0.02 -0.26 -0.04 0.07 0.49 0.04 -0.04 -0.46 -0.08 13 6 0.01 -0.05 0.02 0.01 -0.03 -0.01 -0.02 0.07 -0.05 14 1 -0.03 0.01 -0.04 0.01 -0.16 0.04 0.03 0.17 0.01 15 1 -0.02 -0.26 0.04 -0.07 0.49 -0.04 -0.04 0.46 -0.08 16 1 0.03 0.01 0.04 -0.01 -0.16 -0.04 0.03 -0.17 0.01 22 23 24 A A A Frequencies -- 1226.0133 1268.1848 1269.7481 Red. masses -- 1.0651 1.0977 1.1221 Frc consts -- 0.9432 1.0401 1.0659 IR Inten -- 0.9940 58.6913 0.0115 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 2 1 0.43 0.20 -0.06 -0.01 0.06 0.00 0.11 -0.03 0.00 3 1 0.18 0.10 -0.02 0.01 0.03 0.08 0.07 0.03 -0.07 4 6 -0.03 0.00 0.03 0.00 0.00 0.00 0.01 0.00 0.00 5 1 -0.43 0.20 0.06 -0.01 -0.06 0.00 -0.11 -0.03 0.00 6 1 -0.18 0.10 0.02 0.01 -0.03 0.08 -0.07 0.03 0.07 7 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.23 0.15 0.01 -0.03 -0.01 0.00 -0.06 -0.03 0.00 9 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 -0.23 0.15 -0.01 -0.03 0.01 0.00 0.06 -0.03 0.00 11 6 -0.02 0.00 -0.01 0.06 -0.01 0.02 0.07 0.00 0.02 12 1 0.03 -0.23 -0.06 -0.46 -0.03 0.18 -0.45 -0.04 0.18 13 6 0.02 0.00 0.01 0.06 0.01 0.02 -0.07 0.00 -0.02 14 1 -0.01 -0.31 0.03 -0.26 -0.04 -0.41 0.25 0.04 0.41 15 1 -0.03 -0.23 0.06 -0.45 0.03 0.18 0.45 -0.04 -0.18 16 1 0.01 -0.31 -0.03 -0.26 0.04 -0.42 -0.25 0.04 -0.40 25 26 27 A A A Frequencies -- 1283.5568 1289.0162 1293.2707 Red. masses -- 2.0732 1.1008 1.2393 Frc consts -- 2.0124 1.0777 1.2213 IR Inten -- 0.0417 19.3878 8.7696 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.08 0.00 0.03 -0.04 -0.04 0.00 0.08 0.03 2 1 -0.33 -0.24 0.05 -0.27 0.41 -0.01 0.17 -0.48 0.02 3 1 -0.09 -0.10 -0.11 -0.04 0.10 0.48 -0.11 -0.15 -0.41 4 6 -0.17 0.08 0.00 -0.03 -0.04 0.04 0.00 -0.08 0.03 5 1 0.33 -0.24 -0.05 0.27 0.41 0.01 0.17 0.48 0.02 6 1 0.09 -0.10 0.11 0.04 0.10 -0.48 -0.11 0.15 -0.41 7 6 0.00 0.03 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 8 1 0.38 0.26 0.03 0.02 0.02 0.00 0.01 0.00 0.00 9 6 0.00 0.03 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 10 1 -0.38 0.26 -0.03 -0.02 0.02 0.00 0.01 0.00 0.00 11 6 -0.03 -0.10 0.00 0.01 -0.01 0.00 0.01 -0.04 0.00 12 1 -0.07 0.04 0.04 -0.07 -0.02 0.02 -0.06 0.10 0.04 13 6 0.03 -0.10 0.00 -0.01 -0.01 0.00 0.01 0.04 0.00 14 1 0.10 -0.09 0.12 0.04 -0.02 0.07 -0.03 -0.10 -0.04 15 1 0.07 0.04 -0.04 0.07 -0.02 -0.02 -0.06 -0.10 0.04 16 1 -0.10 -0.09 -0.12 -0.04 -0.02 -0.07 -0.03 0.10 -0.04 28 29 30 A A A Frequencies -- 1308.1899 1323.8313 1344.8427 Red. masses -- 1.8250 1.2997 1.7430 Frc consts -- 1.8401 1.3420 1.8574 IR Inten -- 11.6314 4.0090 25.1677 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.08 0.03 0.05 0.03 -0.01 0.08 -0.01 -0.01 2 1 0.37 -0.07 0.00 -0.21 -0.11 0.01 -0.16 -0.12 0.02 3 1 0.28 0.04 -0.34 -0.27 -0.15 0.04 -0.24 -0.19 -0.06 4 6 -0.08 0.08 0.03 0.05 -0.03 -0.01 -0.08 -0.01 0.01 5 1 0.37 0.07 0.00 -0.21 0.11 0.01 0.16 -0.12 -0.02 6 1 0.28 -0.04 -0.35 -0.27 0.15 0.04 0.24 -0.19 0.06 7 6 0.01 0.06 0.00 -0.05 -0.04 -0.01 0.00 -0.05 0.00 8 1 0.05 0.06 0.01 0.35 0.22 0.03 -0.21 -0.17 -0.02 9 6 0.01 -0.06 0.00 -0.05 0.04 -0.01 0.00 -0.05 0.00 10 1 0.05 -0.06 0.01 0.35 -0.22 0.03 0.21 -0.17 0.02 11 6 0.02 0.14 0.01 0.01 0.07 0.02 -0.02 0.15 0.02 12 1 -0.05 -0.26 -0.02 0.00 -0.24 -0.03 -0.02 -0.31 -0.03 13 6 0.02 -0.14 0.01 0.01 -0.07 0.02 0.02 0.15 -0.02 14 1 0.01 0.21 -0.05 -0.01 0.32 -0.06 0.03 -0.39 0.09 15 1 -0.05 0.26 -0.02 0.00 0.24 -0.03 0.02 -0.31 0.03 16 1 0.01 -0.21 -0.05 -0.01 -0.32 -0.06 -0.03 -0.39 -0.09 31 32 33 A A A Frequencies -- 1354.3430 1801.0794 2663.6773 Red. masses -- 2.0042 9.2580 1.0776 Frc consts -- 2.1659 17.6942 4.5048 IR Inten -- 1.0888 0.6448 1.3091 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 0.00 0.00 0.00 0.00 0.01 -0.02 0.03 2 1 -0.18 -0.11 0.01 0.01 0.00 0.00 -0.02 -0.02 -0.37 3 1 -0.31 -0.18 0.00 0.03 0.02 0.01 -0.14 0.23 -0.06 4 6 0.06 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.03 5 1 -0.18 0.11 0.01 -0.01 0.00 0.00 0.02 -0.02 0.36 6 1 -0.31 0.18 0.00 -0.03 0.02 -0.01 0.14 0.23 0.06 7 6 0.09 0.14 0.01 0.60 0.07 0.04 0.00 0.00 0.00 8 1 -0.45 -0.24 -0.03 0.10 -0.23 0.00 -0.01 0.01 0.00 9 6 0.09 -0.14 0.01 -0.60 0.07 -0.04 0.00 0.00 0.00 10 1 -0.45 0.24 -0.03 -0.10 -0.23 0.00 0.01 0.01 0.00 11 6 -0.07 0.09 0.00 0.06 -0.03 0.00 0.01 0.01 -0.04 12 1 -0.03 -0.07 -0.01 0.04 -0.11 -0.07 0.15 -0.05 0.38 13 6 -0.07 -0.09 0.00 -0.06 -0.03 0.00 -0.01 0.01 0.04 14 1 -0.05 0.13 -0.05 -0.02 -0.19 -0.06 0.29 -0.03 -0.18 15 1 -0.03 0.07 -0.01 -0.04 -0.11 0.07 -0.15 -0.05 -0.38 16 1 -0.05 -0.13 -0.05 0.02 -0.19 0.06 -0.29 -0.03 0.18 34 35 36 A A A Frequencies -- 2665.5985 2678.0147 2686.5469 Red. masses -- 1.0803 1.0863 1.0897 Frc consts -- 4.5224 4.5900 4.6340 IR Inten -- 26.5025 10.3666 77.7369 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 -0.01 0.02 -0.04 0.02 -0.03 0.04 2 1 0.01 0.01 0.23 0.02 0.03 0.39 -0.02 -0.03 -0.39 3 1 0.10 -0.17 0.04 0.18 -0.30 0.08 -0.25 0.42 -0.11 4 6 -0.01 -0.01 -0.02 0.01 0.02 0.04 0.02 0.03 0.04 5 1 0.01 -0.01 0.23 -0.02 0.03 -0.39 -0.02 0.03 -0.39 6 1 0.10 0.17 0.04 -0.18 -0.30 -0.08 -0.25 -0.42 -0.11 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.02 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.02 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 11 6 -0.01 -0.01 0.05 0.01 0.01 -0.04 -0.01 -0.01 0.02 12 1 -0.18 0.06 -0.44 0.12 -0.04 0.29 -0.08 0.02 -0.17 13 6 -0.01 0.01 0.05 -0.01 0.01 0.04 -0.01 0.01 0.02 14 1 0.35 -0.03 -0.22 0.28 -0.03 -0.17 0.21 -0.02 -0.13 15 1 -0.18 -0.06 -0.44 -0.12 -0.04 -0.29 -0.08 -0.02 -0.17 16 1 0.35 0.03 -0.22 -0.28 -0.03 0.18 0.21 0.02 -0.13 37 38 39 A A A Frequencies -- 2738.6428 2740.0821 2743.7231 Red. masses -- 1.0474 1.0490 1.0447 Frc consts -- 4.6286 4.6405 4.6335 IR Inten -- 57.6133 2.5264 25.3068 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.03 -0.02 2 1 0.00 0.00 0.04 0.00 0.00 -0.01 0.04 0.00 0.46 3 1 -0.05 0.09 -0.03 -0.02 0.04 -0.01 -0.27 0.44 -0.15 4 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.03 0.02 5 1 0.00 0.00 0.04 0.00 0.00 0.01 -0.04 0.00 -0.46 6 1 -0.05 -0.09 -0.03 0.02 0.04 0.01 0.26 0.44 0.15 7 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.04 -0.06 0.00 -0.06 0.09 0.00 -0.01 0.02 0.00 9 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.04 0.06 0.00 0.06 0.09 0.00 0.01 0.02 0.00 11 6 0.04 0.00 0.01 0.04 0.00 0.01 0.00 0.00 0.00 12 1 -0.15 0.06 -0.44 -0.15 0.06 -0.45 0.01 0.00 0.04 13 6 0.04 0.00 0.01 -0.04 0.00 -0.01 0.00 0.00 0.00 14 1 -0.41 0.05 0.30 0.41 -0.05 -0.30 0.00 0.00 0.00 15 1 -0.15 -0.06 -0.44 0.15 0.06 0.44 -0.01 0.00 -0.04 16 1 -0.41 -0.05 0.30 -0.41 -0.05 0.30 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 2745.7970 2747.7371 2759.5606 Red. masses -- 1.0665 1.0550 1.0771 Frc consts -- 4.7373 4.6930 4.8326 IR Inten -- 83.5905 25.4476 48.9104 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.02 -0.02 -0.03 0.00 0.00 0.00 2 1 0.01 0.00 0.16 0.04 0.01 0.51 0.00 0.00 -0.02 3 1 -0.07 0.11 -0.04 -0.21 0.35 -0.12 0.01 -0.02 0.01 4 6 0.01 0.01 -0.01 0.02 0.02 -0.03 0.00 0.00 0.00 5 1 0.01 0.00 0.16 0.04 -0.01 0.51 0.00 0.00 0.02 6 1 -0.07 -0.11 -0.04 -0.21 -0.35 -0.12 -0.01 -0.02 -0.01 7 6 0.03 -0.04 0.00 -0.01 0.01 0.00 0.03 -0.05 0.00 8 1 -0.36 0.57 -0.03 0.11 -0.17 0.01 -0.37 0.59 -0.03 9 6 0.03 0.04 0.00 -0.01 -0.01 0.00 -0.03 -0.05 0.00 10 1 -0.36 -0.57 -0.03 0.10 0.17 0.01 0.37 0.59 0.03 11 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 12 1 0.00 0.00 0.00 0.04 -0.01 0.10 0.02 -0.01 0.06 13 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 14 1 -0.04 0.00 0.03 0.05 0.00 -0.04 -0.08 0.01 0.05 15 1 0.00 0.00 0.00 0.04 0.01 0.10 -0.02 -0.01 -0.06 16 1 -0.04 0.00 0.03 0.05 0.00 -0.04 0.08 0.01 -0.05 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 383.06939 397.39897 709.18209 X 1.00000 0.00006 0.00247 Y -0.00006 1.00000 0.00000 Z -0.00247 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22610 0.21795 0.12213 Rotational constants (GHZ): 4.71126 4.54138 2.54482 Zero-point vibrational energy 356543.5 (Joules/Mol) 85.21593 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 171.78 350.59 494.01 675.47 690.76 (Kelvin) 967.16 1099.22 1159.93 1321.59 1336.91 1356.00 1382.29 1431.66 1478.94 1541.95 1595.47 1614.68 1663.45 1681.59 1704.23 1716.91 1763.96 1824.63 1826.88 1846.75 1854.60 1860.73 1882.19 1904.70 1934.93 1948.60 2591.35 3832.43 3835.20 3853.06 3865.34 3940.29 3942.36 3947.60 3950.58 3953.38 3970.39 Zero-point correction= 0.135800 (Hartree/Particle) Thermal correction to Energy= 0.141496 Thermal correction to Enthalpy= 0.142440 Thermal correction to Gibbs Free Energy= 0.106834 Sum of electronic and zero-point Energies= 0.129615 Sum of electronic and thermal Energies= 0.135311 Sum of electronic and thermal Enthalpies= 0.136255 Sum of electronic and thermal Free Energies= 0.100649 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.790 21.905 74.939 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.182 Vibrational 87.013 15.943 9.628 Vibration 1 0.609 1.933 3.110 Vibration 2 0.659 1.773 1.776 Vibration 3 0.722 1.589 1.197 Vibration 4 0.827 1.318 0.739 Vibration 5 0.836 1.294 0.710 Q Log10(Q) Ln(Q) Total Bot 0.724311D-49 -49.140075 -113.149205 Total V=0 0.210650D+14 13.323562 30.678636 Vib (Bot) 0.210693D-61 -61.676350 -142.015044 Vib (Bot) 1 0.171185D+01 0.233466 0.537576 Vib (Bot) 2 0.803328D+00 -0.095107 -0.218992 Vib (Bot) 3 0.539647D+00 -0.267890 -0.616840 Vib (Bot) 4 0.359440D+00 -0.444374 -1.023209 Vib (Bot) 5 0.348322D+00 -0.458019 -1.054627 Vib (V=0) 0.612756D+01 0.787288 1.812797 Vib (V=0) 1 0.228338D+01 0.358578 0.825656 Vib (V=0) 2 0.144622D+01 0.160235 0.368955 Vib (V=0) 3 0.123568D+01 0.091905 0.211618 Vib (V=0) 4 0.111579D+01 0.047582 0.109562 Vib (V=0) 5 0.110937D+01 0.045075 0.103790 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117619D+06 5.070477 11.675206 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003995 -0.000011187 -0.000009425 2 1 0.000002260 0.000001846 0.000005926 3 1 0.000002033 0.000001428 0.000002282 4 6 -0.000008443 -0.000006683 -0.000005703 5 1 -0.000001872 0.000003016 0.000002816 6 1 0.000000091 0.000004080 -0.000001680 7 6 0.000004545 0.000002094 -0.000001880 8 1 0.000000891 -0.000002003 -0.000000543 9 6 -0.000007581 -0.000004625 -0.000002049 10 1 -0.000000590 0.000001696 0.000000587 11 6 0.000005372 0.000012019 -0.000003083 12 1 0.000001407 -0.000002631 0.000002102 13 6 -0.000005444 0.000003782 0.000005898 14 1 0.000003990 -0.000000634 0.000000631 15 1 0.000000807 -0.000000111 0.000002349 16 1 -0.000001459 -0.000002086 0.000001769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012019 RMS 0.000004333 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010010 RMS 0.000002150 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 --- 0.00117 0.00302 0.00700 0.01599 0.01692 Eigenvalues --- 0.02778 0.03062 0.03093 0.03286 0.03378 Eigenvalues --- 0.03419 0.03962 0.04498 0.05969 0.06623 Eigenvalues --- 0.06831 0.07625 0.07642 0.07832 0.09214 Eigenvalues --- 0.09507 0.10803 0.10837 0.14155 0.15160 Eigenvalues --- 0.15896 0.24479 0.24781 0.25343 0.25396 Eigenvalues --- 0.25457 0.25485 0.25957 0.27120 0.27345 Eigenvalues --- 0.27977 0.32128 0.36331 0.36528 0.38198 Eigenvalues --- 0.43746 0.71695 Angle between quadratic step and forces= 76.17 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024932 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09205 -0.00001 0.00000 -0.00003 -0.00003 2.09202 R2 2.08765 0.00000 0.00000 0.00000 0.00000 2.08765 R3 2.89998 0.00001 0.00000 0.00002 0.00002 2.90000 R4 2.90478 0.00001 0.00000 0.00003 0.00003 2.90481 R5 2.09201 0.00000 0.00000 0.00001 0.00001 2.09202 R6 2.08766 0.00000 0.00000 -0.00001 -0.00001 2.08765 R7 2.90480 0.00000 0.00000 0.00001 0.00001 2.90481 R8 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 R9 2.52650 0.00000 0.00000 -0.00001 -0.00001 2.52649 R10 2.83619 0.00000 0.00000 -0.00001 -0.00001 2.83618 R11 2.05697 0.00000 0.00000 0.00001 0.00001 2.05698 R12 2.83619 0.00000 0.00000 -0.00002 -0.00002 2.83618 R13 2.09850 0.00000 0.00000 0.00001 0.00001 2.09851 R14 2.09360 0.00000 0.00000 -0.00001 -0.00001 2.09358 R15 2.09359 0.00000 0.00000 0.00000 0.00000 2.09358 R16 2.09852 0.00000 0.00000 -0.00001 -0.00001 2.09851 A1 1.85595 0.00000 0.00000 0.00004 0.00004 1.85599 A2 1.91300 0.00000 0.00000 0.00002 0.00002 1.91302 A3 1.91186 0.00000 0.00000 -0.00003 -0.00003 1.91183 A4 1.92466 0.00000 0.00000 -0.00001 -0.00001 1.92465 A5 1.92151 0.00000 0.00000 -0.00003 -0.00003 1.92148 A6 1.93519 0.00000 0.00000 0.00002 0.00002 1.93521 A7 1.91304 0.00000 0.00000 -0.00002 -0.00002 1.91302 A8 1.92467 0.00000 0.00000 -0.00002 -0.00002 1.92465 A9 1.93511 0.00000 0.00000 0.00010 0.00010 1.93521 A10 1.85596 0.00000 0.00000 0.00003 0.00003 1.85599 A11 1.91189 0.00000 0.00000 -0.00005 -0.00005 1.91183 A12 1.92152 0.00000 0.00000 -0.00005 -0.00005 1.92148 A13 2.12341 0.00000 0.00000 -0.00001 -0.00001 2.12340 A14 2.00585 0.00000 0.00000 -0.00003 -0.00003 2.00583 A15 2.15381 0.00000 0.00000 0.00003 0.00003 2.15385 A16 2.12342 0.00000 0.00000 -0.00002 -0.00002 2.12340 A17 2.15384 0.00000 0.00000 0.00000 0.00000 2.15385 A18 2.00581 0.00000 0.00000 0.00002 0.00002 2.00583 A19 1.96376 0.00000 0.00000 -0.00003 -0.00003 1.96373 A20 1.91686 0.00000 0.00000 -0.00002 -0.00002 1.91684 A21 1.91461 0.00000 0.00000 -0.00001 -0.00001 1.91460 A22 1.89550 0.00000 0.00000 0.00003 0.00003 1.89553 A23 1.92049 0.00000 0.00000 0.00004 0.00004 1.92053 A24 1.84902 0.00000 0.00000 -0.00001 -0.00001 1.84901 A25 1.96365 0.00000 0.00000 0.00009 0.00009 1.96373 A26 1.91464 0.00000 0.00000 -0.00004 -0.00004 1.91460 A27 1.91686 0.00000 0.00000 -0.00002 -0.00002 1.91684 A28 1.92057 0.00000 0.00000 -0.00004 -0.00004 1.92053 A29 1.89554 0.00000 0.00000 -0.00001 -0.00001 1.89553 A30 1.84899 0.00000 0.00000 0.00002 0.00002 1.84901 D1 3.09294 0.00000 0.00000 -0.00019 -0.00019 3.09275 D2 1.05541 0.00000 0.00000 -0.00021 -0.00021 1.05520 D3 -1.07738 0.00000 0.00000 -0.00020 -0.00020 -1.07759 D4 1.05545 0.00000 0.00000 -0.00024 -0.00024 1.05520 D5 -0.98209 0.00000 0.00000 -0.00026 -0.00026 -0.98234 D6 -3.11488 0.00000 0.00000 -0.00026 -0.00026 -3.11513 D7 -1.07738 0.00000 0.00000 -0.00020 -0.00020 -1.07759 D8 -3.11491 0.00000 0.00000 -0.00022 -0.00022 -3.11513 D9 1.03548 0.00000 0.00000 -0.00022 -0.00022 1.03526 D10 1.34202 0.00000 0.00000 -0.00015 -0.00015 1.34187 D11 -2.82752 0.00000 0.00000 -0.00014 -0.00014 -2.82766 D12 -0.80201 0.00000 0.00000 -0.00017 -0.00017 -0.80218 D13 -2.90618 0.00000 0.00000 -0.00013 -0.00013 -2.90631 D14 -0.79253 0.00000 0.00000 -0.00013 -0.00013 -0.79266 D15 1.23298 0.00000 0.00000 -0.00016 -0.00016 1.23282 D16 -0.77152 0.00000 0.00000 -0.00016 -0.00016 -0.77168 D17 1.34213 0.00000 0.00000 -0.00015 -0.00015 1.34198 D18 -2.91555 0.00000 0.00000 -0.00018 -0.00018 -2.91573 D19 -0.77217 0.00000 0.00000 0.00049 0.00049 -0.77168 D20 -2.91625 0.00000 0.00000 0.00051 0.00051 -2.91573 D21 1.34145 0.00000 0.00000 0.00053 0.00053 1.34198 D22 1.34137 0.00000 0.00000 0.00050 0.00050 1.34187 D23 -0.80270 0.00000 0.00000 0.00052 0.00052 -0.80218 D24 -2.82819 0.00000 0.00000 0.00054 0.00054 -2.82766 D25 -2.90680 0.00000 0.00000 0.00048 0.00048 -2.90632 D26 1.23232 0.00000 0.00000 0.00050 0.00050 1.23282 D27 -0.79317 0.00000 0.00000 0.00052 0.00052 -0.79266 D28 0.00843 0.00000 0.00000 0.00003 0.00003 0.00846 D29 3.13294 0.00000 0.00000 0.00003 0.00003 3.13297 D30 3.13293 0.00000 0.00000 0.00004 0.00004 3.13297 D31 -0.02575 0.00000 0.00000 0.00005 0.00005 -0.02570 D32 -2.87927 0.00000 0.00000 -0.00043 -0.00043 -2.87970 D33 -0.73853 0.00000 0.00000 -0.00045 -0.00045 -0.73898 D34 1.27814 0.00000 0.00000 -0.00046 -0.00046 1.27768 D35 0.27837 0.00000 0.00000 -0.00044 -0.00044 0.27793 D36 2.41911 0.00000 0.00000 -0.00046 -0.00046 2.41865 D37 -1.84741 0.00000 0.00000 -0.00047 -0.00047 -1.84788 D38 0.27766 0.00000 0.00000 0.00027 0.00027 0.27793 D39 -1.84816 0.00000 0.00000 0.00029 0.00029 -1.84788 D40 2.41839 0.00000 0.00000 0.00026 0.00026 2.41865 D41 -2.87997 0.00000 0.00000 0.00027 0.00027 -2.87970 D42 1.27739 0.00000 0.00000 0.00029 0.00029 1.27768 D43 -0.73924 0.00000 0.00000 0.00026 0.00026 -0.73898 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001048 0.001800 YES RMS Displacement 0.000249 0.001200 YES Predicted change in Energy=-5.260885D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1071 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1047 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5346 -DE/DX = 0.0 ! ! R4 R(1,11) 1.5371 -DE/DX = 0.0 ! ! R5 R(4,5) 1.107 -DE/DX = 0.0 ! ! R6 R(4,6) 1.1047 -DE/DX = 0.0 ! ! R7 R(4,13) 1.5372 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0885 -DE/DX = 0.0 ! ! R9 R(7,9) 1.337 -DE/DX = 0.0 ! ! R10 R(7,13) 1.5008 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0885 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5008 -DE/DX = 0.0 ! ! R13 R(11,12) 1.1105 -DE/DX = 0.0 ! ! R14 R(11,16) 1.1079 -DE/DX = 0.0 ! ! R15 R(13,14) 1.1079 -DE/DX = 0.0 ! ! R16 R(13,15) 1.1105 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.3384 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.6068 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.5417 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.2747 -DE/DX = 0.0 ! ! A5 A(3,1,11) 110.0944 -DE/DX = 0.0 ! ! A6 A(4,1,11) 110.8785 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.6089 -DE/DX = 0.0 ! ! A8 A(1,4,6) 110.2753 -DE/DX = 0.0 ! ! A9 A(1,4,13) 110.8737 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.3388 -DE/DX = 0.0 ! ! A11 A(5,4,13) 109.5431 -DE/DX = 0.0 ! ! A12 A(6,4,13) 110.0951 -DE/DX = 0.0 ! ! A13 A(8,7,9) 121.6622 -DE/DX = 0.0 ! ! A14 A(8,7,13) 114.9268 -DE/DX = 0.0 ! ! A15 A(9,7,13) 123.4045 -DE/DX = 0.0 ! ! A16 A(7,9,10) 121.6628 -DE/DX = 0.0 ! ! A17 A(7,9,11) 123.4062 -DE/DX = 0.0 ! ! A18 A(10,9,11) 114.9244 -DE/DX = 0.0 ! ! A19 A(1,11,9) 112.5151 -DE/DX = 0.0 ! ! A20 A(1,11,12) 109.828 -DE/DX = 0.0 ! ! A21 A(1,11,16) 109.6992 -DE/DX = 0.0 ! ! A22 A(9,11,12) 108.6042 -DE/DX = 0.0 ! ! A23 A(9,11,16) 110.036 -DE/DX = 0.0 ! ! A24 A(12,11,16) 105.9409 -DE/DX = 0.0 ! ! A25 A(4,13,7) 112.5086 -DE/DX = 0.0 ! ! A26 A(4,13,14) 109.7009 -DE/DX = 0.0 ! ! A27 A(4,13,15) 109.8279 -DE/DX = 0.0 ! ! A28 A(7,13,14) 110.0406 -DE/DX = 0.0 ! ! A29 A(7,13,15) 108.6065 -DE/DX = 0.0 ! ! A30 A(14,13,15) 105.9393 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 177.2123 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 60.4704 -DE/DX = 0.0 ! ! D3 D(2,1,4,13) -61.7295 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 60.4726 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -56.2693 -DE/DX = 0.0 ! ! D6 D(3,1,4,13) -178.4693 -DE/DX = 0.0 ! ! D7 D(11,1,4,5) -61.7294 -DE/DX = 0.0 ! ! D8 D(11,1,4,6) -178.4713 -DE/DX = 0.0 ! ! D9 D(11,1,4,13) 59.3287 -DE/DX = 0.0 ! ! D10 D(2,1,11,9) 76.8918 -DE/DX = 0.0 ! ! D11 D(2,1,11,12) -162.0049 -DE/DX = 0.0 ! ! D12 D(2,1,11,16) -45.9519 -DE/DX = 0.0 ! ! D13 D(3,1,11,9) -166.5118 -DE/DX = 0.0 ! ! D14 D(3,1,11,12) -45.4086 -DE/DX = 0.0 ! ! D15 D(3,1,11,16) 70.6444 -DE/DX = 0.0 ! ! D16 D(4,1,11,9) -44.2048 -DE/DX = 0.0 ! ! D17 D(4,1,11,12) 76.8985 -DE/DX = 0.0 ! ! D18 D(4,1,11,16) -167.0485 -DE/DX = 0.0 ! ! D19 D(1,4,13,7) -44.2422 -DE/DX = 0.0 ! ! D20 D(1,4,13,14) -167.0886 -DE/DX = 0.0 ! ! D21 D(1,4,13,15) 76.8595 -DE/DX = 0.0 ! ! D22 D(5,4,13,7) 76.8548 -DE/DX = 0.0 ! ! D23 D(5,4,13,14) -45.9916 -DE/DX = 0.0 ! ! D24 D(5,4,13,15) -162.0435 -DE/DX = 0.0 ! ! D25 D(6,4,13,7) -166.5471 -DE/DX = 0.0 ! ! D26 D(6,4,13,14) 70.6065 -DE/DX = 0.0 ! ! D27 D(6,4,13,15) -45.4454 -DE/DX = 0.0 ! ! D28 D(8,7,9,10) 0.4832 -DE/DX = 0.0 ! ! D29 D(8,7,9,11) 179.5042 -DE/DX = 0.0 ! ! D30 D(13,7,9,10) 179.5037 -DE/DX = 0.0 ! ! D31 D(13,7,9,11) -1.4753 -DE/DX = 0.0 ! ! D32 D(8,7,13,4) -164.9702 -DE/DX = 0.0 ! ! D33 D(8,7,13,14) -42.3147 -DE/DX = 0.0 ! ! D34 D(8,7,13,15) 73.2319 -DE/DX = 0.0 ! ! D35 D(9,7,13,4) 15.9492 -DE/DX = 0.0 ! ! D36 D(9,7,13,14) 138.6046 -DE/DX = 0.0 ! ! D37 D(9,7,13,15) -105.8487 -DE/DX = 0.0 ! ! D38 D(7,9,11,1) 15.9088 -DE/DX = 0.0 ! ! D39 D(7,9,11,12) -105.8919 -DE/DX = 0.0 ! ! D40 D(7,9,11,16) 138.5633 -DE/DX = 0.0 ! ! D41 D(10,9,11,1) -165.0101 -DE/DX = 0.0 ! ! D42 D(10,9,11,12) 73.1892 -DE/DX = 0.0 ! ! 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TRUE NOBILITY IS BEING SUPERIOR TO YOUR FORMER SELF. -- HINDU PROVERB Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 10 17:15:37 2018.