Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14100. 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 19-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\e x1_tsopafterfreezemint_dielsalder_pm6_+pop test2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=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 -1.39319 0.13931 0.00182 H -2.10441 0.394 0.78327 H -1.50069 0.73767 -0.899 C -0.7799 -1.06825 -0.02731 H -0.85077 -1.78138 0.77946 H -0.26767 -1.44064 -0.90229 C 1.52309 -0.82328 0.71704 H 2.02381 -1.77173 0.58997 H 0.92224 -0.77635 1.61539 C 1.77099 0.23869 -0.0777 H 2.51628 0.18041 -0.87308 C 0.96533 1.43622 -0.03785 H 1.15508 2.18118 -0.80977 C -0.1112 1.54387 0.78712 H -0.758 2.41444 0.75556 H -0.17738 0.99517 1.72479 Add virtual bond connecting atoms H9 and H5 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and C1 Dist= 3.89D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0869 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0868 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3547 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.0574 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0791 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0801 calculate D2E/DX2 analytically ! ! R7 R(5,9) 2.2028 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.08 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0818 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.3494 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0915 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.4439 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0894 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3605 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.085 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0884 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.716 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.371 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 88.4725 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 121.1811 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 90.1228 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 109.5515 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 122.9063 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 122.6457 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 114.1391 calculate D2E/DX2 analytically ! ! A10 A(4,5,9) 85.948 calculate D2E/DX2 analytically ! ! A11 A(8,7,9) 113.161 calculate D2E/DX2 analytically ! ! A12 A(8,7,10) 122.4564 calculate D2E/DX2 analytically ! ! A13 A(9,7,10) 123.8483 calculate D2E/DX2 analytically ! ! A14 A(5,9,7) 96.4377 calculate D2E/DX2 analytically ! ! A15 A(7,10,11) 120.8359 calculate D2E/DX2 analytically ! ! A16 A(7,10,12) 122.2734 calculate D2E/DX2 analytically ! ! A17 A(11,10,12) 116.4476 calculate D2E/DX2 analytically ! ! A18 A(10,12,13) 116.7696 calculate D2E/DX2 analytically ! ! A19 A(10,12,14) 121.5922 calculate D2E/DX2 analytically ! ! A20 A(13,12,14) 120.8869 calculate D2E/DX2 analytically ! ! A21 A(1,14,12) 101.9808 calculate D2E/DX2 analytically ! ! A22 A(1,14,15) 99.5096 calculate D2E/DX2 analytically ! ! A23 A(1,14,16) 86.9494 calculate D2E/DX2 analytically ! ! A24 A(12,14,15) 121.1671 calculate D2E/DX2 analytically ! ! A25 A(12,14,16) 122.0452 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.1596 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -8.7636 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 164.4767 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -165.6295 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 7.6108 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) 91.804 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) -94.9558 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,12) 179.2145 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) -55.8972 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) 57.083 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,12) -67.064 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) 57.8243 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) 170.8045 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,12) 56.3157 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) -178.7959 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) -65.8158 calculate D2E/DX2 analytically ! ! D16 D(1,4,5,9) -89.1734 calculate D2E/DX2 analytically ! ! D17 D(6,4,5,9) 97.0618 calculate D2E/DX2 analytically ! ! D18 D(4,5,9,7) -51.2255 calculate D2E/DX2 analytically ! ! D19 D(8,7,9,5) -82.6895 calculate D2E/DX2 analytically ! ! D20 D(10,7,9,5) 105.5313 calculate D2E/DX2 analytically ! ! D21 D(8,7,10,11) -1.5432 calculate D2E/DX2 analytically ! ! D22 D(8,7,10,12) 170.5447 calculate D2E/DX2 analytically ! ! D23 D(9,7,10,11) 169.4936 calculate D2E/DX2 analytically ! ! D24 D(9,7,10,12) -18.4185 calculate D2E/DX2 analytically ! ! D25 D(7,10,12,13) -171.6976 calculate D2E/DX2 analytically ! ! D26 D(7,10,12,14) -1.5468 calculate D2E/DX2 analytically ! ! D27 D(11,10,12,13) 0.7165 calculate D2E/DX2 analytically ! ! D28 D(11,10,12,14) 170.8673 calculate D2E/DX2 analytically ! ! D29 D(10,12,14,1) -66.0832 calculate D2E/DX2 analytically ! ! D30 D(10,12,14,15) -175.0931 calculate D2E/DX2 analytically ! ! D31 D(10,12,14,16) 27.8533 calculate D2E/DX2 analytically ! ! D32 D(13,12,14,1) 103.6658 calculate D2E/DX2 analytically ! ! D33 D(13,12,14,15) -5.3441 calculate D2E/DX2 analytically ! ! D34 D(13,12,14,16) -162.3977 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 86 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.393189 0.139307 0.001824 2 1 0 -2.104411 0.393996 0.783270 3 1 0 -1.500691 0.737666 -0.898995 4 6 0 -0.779897 -1.068252 -0.027311 5 1 0 -0.850772 -1.781379 0.779465 6 1 0 -0.267674 -1.440644 -0.902293 7 6 0 1.523089 -0.823279 0.717044 8 1 0 2.023809 -1.771725 0.589969 9 1 0 0.922244 -0.776349 1.615393 10 6 0 1.770993 0.238695 -0.077704 11 1 0 2.516275 0.180415 -0.873084 12 6 0 0.965334 1.436218 -0.037848 13 1 0 1.155075 2.181176 -0.809774 14 6 0 -0.111201 1.543866 0.787116 15 1 0 -0.757999 2.414440 0.755563 16 1 0 -0.177382 0.995166 1.724792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086904 0.000000 3 H 1.086768 1.820056 0.000000 4 C 1.354686 2.132967 2.130896 0.000000 5 H 2.141956 2.510753 3.095999 1.079102 0.000000 6 H 2.140200 3.095259 2.503073 1.080112 1.812295 7 C 3.153219 3.826866 3.767144 2.432657 2.560677 8 H 3.959019 4.665824 4.575605 2.955787 2.880836 9 H 2.967029 3.350041 3.805917 2.383478 2.202827 10 C 3.166741 3.972927 3.409898 2.866651 3.418931 11 H 4.006378 4.913234 4.055517 3.624810 4.232796 12 C 2.691873 3.344218 2.703854 3.052591 3.784068 13 H 3.364754 4.044261 3.024033 3.862013 4.717091 14 C 2.057417 2.301109 2.328865 2.816666 3.406505 15 H 2.479480 2.428124 2.469964 3.569666 4.196913 16 H 2.275808 2.227400 2.949866 2.773190 3.009369 6 7 8 9 10 6 H 0.000000 7 C 2.492032 0.000000 8 H 2.754515 1.080009 0.000000 9 H 2.862854 1.081780 1.804360 0.000000 10 C 2.767000 1.349396 2.133423 2.148783 0.000000 11 H 3.221654 2.126576 2.488754 3.106260 1.091545 12 C 3.247139 2.446687 3.435902 2.762339 1.443862 13 H 3.892346 3.390185 4.282453 3.831788 2.165298 14 C 3.433058 2.877358 3.948453 2.671600 2.448273 15 H 4.224994 3.960766 5.028902 3.707244 3.438604 16 H 3.583699 2.685870 3.713321 2.087920 2.759965 11 12 13 14 15 11 H 0.000000 12 C 2.163349 0.000000 13 H 2.420727 1.089419 0.000000 14 C 3.393949 1.360544 2.135340 0.000000 15 H 4.285351 2.134548 2.482850 1.085008 0.000000 16 H 3.829957 2.146445 3.099369 1.088434 1.814073 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 -1.671651 -0.076607 -0.236068 2 1 0 -2.382873 0.178083 0.545378 3 1 0 -1.779152 0.521752 -1.136887 4 6 0 -1.058360 -1.284166 -0.265203 5 1 0 -1.129236 -1.997293 0.541573 6 1 0 -0.546137 -1.656559 -1.140185 7 6 0 1.244626 -1.039195 0.479152 8 1 0 1.745345 -1.987642 0.352077 9 1 0 0.643781 -0.992265 1.377501 10 6 0 1.492531 0.022779 -0.315596 11 1 0 2.237813 -0.035502 -1.110976 12 6 0 0.686873 1.220302 -0.275740 13 1 0 0.876615 1.965260 -1.047666 14 6 0 -0.389662 1.327951 0.549224 15 1 0 -1.036459 2.198526 0.517671 16 1 0 -0.455843 0.779251 1.486900 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4749889 3.5770658 2.3592935 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.158962537268 -0.144765563342 -0.446103868738 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 -4.502976931922 0.336528026765 1.030615058901 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 -3.362110924442 0.985969246764 -2.148405074038 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 -2.000010538147 -2.426722337954 -0.501161039620 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 -2.133946011893 -3.774336953208 1.023424650965 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 -1.032049941393 -3.130442046614 -2.154637390824 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 2.352002679299 -1.963794120416 0.905466056024 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 3.298224840254 -3.756098108536 0.665329107688 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 H9 Shell 9 S 6 bf 18 - 18 1.216570255618 -1.875108317483 2.603099637776 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 C10 Shell 10 SP 6 bf 19 - 22 2.820475035392 0.043045505589 -0.596390008634 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 H11 Shell 11 S 6 bf 23 - 23 4.228853814478 -0.067088918649 -2.099440380209 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 C12 Shell 12 SP 6 bf 24 - 27 1.298002073305 2.306037294651 -0.521073083882 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 H13 Shell 13 S 6 bf 28 - 28 1.656561784183 3.713803593410 -1.979801818736 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 C14 Shell 14 SP 6 bf 29 - 32 -0.736354077969 2.509464245405 1.037882945608 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 H15 Shell 15 S 6 bf 33 - 33 -1.958623776802 4.154611712411 0.978256416937 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 -0.861418915761 1.472571621538 2.809833786988 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 143.2641350865 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) = 0.108637753420 A.U. after 15 cycles NFock= 14 Conv=0.74D-08 -V/T= 1.0052 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 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= 48 RMS=1.63D-02 Max=1.01D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.44D-03 Max=2.83D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.18D-04 Max=4.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.84D-05 Max=7.56D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.37D-05 Max=1.04D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.76D-06 Max=2.07D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.69D-07 Max=3.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 45 RMS=6.60D-08 Max=4.13D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.09D-08 Max=7.65D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.64D-09 Max=8.14D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 -- -1.05780 -0.96337 -0.93048 -0.80588 -0.75251 Alpha occ. eigenvalues -- -0.66211 -0.61932 -0.58851 -0.53733 -0.52084 Alpha occ. eigenvalues -- -0.50332 -0.46036 -0.45458 -0.43915 -0.42947 Alpha occ. eigenvalues -- -0.35416 -0.31814 Alpha virt. eigenvalues -- 0.00899 0.04436 0.09312 0.17565 0.19489 Alpha virt. eigenvalues -- 0.20874 0.21432 0.21676 0.21977 0.22135 Alpha virt. eigenvalues -- 0.22846 0.23597 0.23653 0.23911 0.24543 Alpha virt. eigenvalues -- 0.24684 0.24944 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05780 -0.96337 -0.93048 -0.80588 -0.75251 1 1 C 1S 0.29760 0.50827 -0.09521 -0.05674 0.40991 2 1PX 0.06902 0.03120 -0.01323 -0.01130 -0.16971 3 1PY -0.02769 -0.11469 0.14154 0.12318 0.23101 4 1PZ 0.01358 -0.00066 0.01831 0.06367 -0.00518 5 2 H 1S 0.12434 0.21554 -0.01090 0.02927 0.28905 6 3 H 1S 0.12938 0.20294 -0.00405 -0.01678 0.27607 7 4 C 1S 0.26432 0.44187 -0.28108 -0.17051 -0.40368 8 1PX -0.00162 -0.10179 -0.00670 0.05018 -0.13347 9 1PY 0.08705 0.13125 0.00259 -0.01390 0.25967 10 1PZ 0.01209 0.00201 -0.00233 0.04746 -0.00637 11 5 H 1S 0.10668 0.16704 -0.13906 -0.04869 -0.29419 12 6 H 1S 0.11185 0.15413 -0.13915 -0.08319 -0.27476 13 7 C 1S 0.31916 -0.27576 -0.41725 0.37422 -0.01857 14 1PX -0.02095 -0.05842 -0.02645 -0.00322 0.10880 15 1PY 0.10787 -0.09952 -0.01454 -0.10891 0.09271 16 1PZ -0.05595 0.06674 0.05419 0.10546 -0.08914 17 8 H 1S 0.10568 -0.10283 -0.19818 0.22047 -0.02487 18 9 H 1S 0.15009 -0.07524 -0.16329 0.23024 -0.09614 19 10 C 1S 0.40249 -0.38619 -0.21697 -0.25517 0.19527 20 1PX -0.09981 0.01226 -0.05110 0.00373 0.08767 21 1PY 0.00745 0.02362 0.22198 -0.27035 -0.04634 22 1PZ 0.06239 -0.04186 -0.06007 0.17706 -0.03797 23 11 H 1S 0.13323 -0.15836 -0.09971 -0.17980 0.14172 24 12 C 1S 0.42602 -0.19402 0.35654 -0.30304 -0.13522 25 1PX -0.05118 -0.09864 -0.15999 -0.22260 0.07360 26 1PY -0.09234 0.08015 0.11246 0.07240 -0.09373 27 1PZ 0.06487 0.00716 0.07416 0.18208 -0.05241 28 13 H 1S 0.14299 -0.07375 0.16103 -0.20555 -0.07004 29 14 C 1S 0.38249 0.05147 0.46349 0.34155 -0.07346 30 1PX 0.08073 -0.10795 0.08110 -0.11681 -0.15165 31 1PY -0.05945 -0.01779 0.05379 0.02850 -0.04947 32 1PZ -0.06727 0.01606 -0.06894 0.13188 0.02593 33 15 H 1S 0.13728 0.05077 0.21382 0.20955 0.00301 34 16 H 1S 0.17494 0.04385 0.15664 0.22797 -0.00153 6 7 8 9 10 O O O O O Eigenvalues -- -0.66211 -0.61932 -0.58851 -0.53733 -0.52084 1 1 C 1S 0.14529 -0.02411 -0.00119 -0.02434 0.01437 2 1PX -0.06306 -0.02094 -0.19195 -0.00243 0.29487 3 1PY 0.06102 0.04822 -0.06208 0.25611 -0.36666 4 1PZ -0.09382 -0.11808 0.44254 -0.18671 -0.03040 5 2 H 1S 0.05026 -0.04621 0.28783 -0.04504 -0.21097 6 3 H 1S 0.14587 0.07978 -0.24958 0.19296 -0.15164 7 4 C 1S -0.12626 0.05522 -0.00649 -0.02386 0.00124 8 1PX -0.03528 0.03509 -0.14486 0.21618 -0.14605 9 1PY 0.10009 -0.09122 -0.12552 -0.13788 0.44730 10 1PZ -0.01177 -0.12327 0.43488 -0.21684 -0.06591 11 5 H 1S -0.09625 0.00428 0.27534 -0.05386 -0.24079 12 6 H 1S -0.08745 0.12831 -0.24724 0.21241 -0.12383 13 7 C 1S 0.24486 0.04265 0.01152 -0.00317 -0.00034 14 1PX -0.05844 0.21841 -0.01314 -0.20484 0.11790 15 1PY -0.22053 -0.25153 -0.14243 -0.16022 -0.30471 16 1PZ 0.22486 -0.17077 0.14967 0.29329 0.08095 17 8 H 1S 0.21040 0.24193 0.07513 0.01316 0.22474 18 9 H 1S 0.22856 -0.16074 0.11151 0.24898 0.00167 19 10 C 1S -0.27791 0.01156 -0.00139 -0.00260 -0.04149 20 1PX -0.13610 0.28616 0.10778 -0.03429 0.15852 21 1PY 0.07244 -0.17767 0.14739 0.31722 0.12150 22 1PZ 0.10408 -0.24633 -0.12095 -0.17255 -0.18509 23 11 H 1S -0.24017 0.25764 0.10494 0.06502 0.15170 24 12 C 1S 0.28097 -0.02251 0.04804 -0.02964 0.01377 25 1PX -0.04221 -0.06194 0.18384 0.29067 0.04725 26 1PY 0.18731 0.32471 0.09016 -0.14085 0.00372 27 1PZ -0.13235 -0.21015 -0.15005 -0.20112 0.04198 28 13 H 1S 0.26850 0.22395 0.15979 0.05796 -0.00295 29 14 C 1S -0.23582 0.07789 -0.02767 -0.00466 0.05842 30 1PX 0.17462 -0.17904 -0.10593 -0.25926 0.11329 31 1PY 0.01123 0.32813 0.02814 -0.07006 -0.17327 32 1PZ -0.27835 -0.11944 0.14402 0.27689 0.19800 33 15 H 1S -0.17081 0.28234 0.04307 0.07115 -0.13195 34 16 H 1S -0.25967 -0.13817 0.08816 0.20932 0.20279 11 12 13 14 15 O O O O O Eigenvalues -- -0.50332 -0.46036 -0.45458 -0.43915 -0.42947 1 1 C 1S -0.00640 0.00167 0.02006 0.00628 0.00485 2 1PX 0.16833 -0.20181 -0.27924 0.09268 -0.15139 3 1PY -0.25956 -0.06667 -0.09087 0.12718 -0.08672 4 1PZ -0.04133 0.14194 -0.27067 -0.03215 0.39248 5 2 H 1S -0.14767 0.18322 -0.02494 -0.03924 0.30116 6 3 H 1S -0.09161 -0.11747 0.15547 0.07346 -0.29350 7 4 C 1S 0.01840 0.01225 0.01900 -0.01692 -0.00556 8 1PX -0.11047 0.00631 -0.25429 0.11370 0.14042 9 1PY 0.28842 -0.04091 -0.16714 -0.01291 0.08957 10 1PZ 0.00155 -0.30480 -0.07336 0.06747 -0.38853 11 5 H 1S -0.12429 -0.16340 0.07052 0.03853 -0.29717 12 6 H 1S -0.11141 0.21237 -0.01168 -0.00909 0.28345 13 7 C 1S 0.05908 0.03796 -0.00945 -0.00398 -0.00296 14 1PX -0.15516 0.21414 0.16476 -0.16257 -0.15879 15 1PY 0.35708 0.06194 0.11805 0.25539 0.03154 16 1PZ 0.14160 -0.22951 0.30613 0.06710 0.19856 17 8 H 1S -0.26763 0.07908 -0.05543 -0.25768 -0.10404 18 9 H 1S 0.17348 -0.21705 0.11765 0.15518 0.18069 19 10 C 1S 0.03897 -0.06384 0.04000 -0.05190 0.01703 20 1PX -0.04990 -0.10034 0.36457 0.25029 0.12397 21 1PY -0.04674 -0.08278 0.14388 -0.33576 0.01267 22 1PZ 0.18752 0.28659 0.17537 -0.11852 -0.14269 23 11 H 1S -0.10149 -0.25923 0.11813 0.20257 0.17476 24 12 C 1S -0.05190 0.08510 0.00309 -0.04515 -0.02413 25 1PX 0.16953 0.24257 0.15314 -0.20065 -0.13550 26 1PY 0.15128 0.21349 0.18405 0.37561 0.00440 27 1PZ -0.20165 -0.08913 0.37118 -0.16002 0.11733 28 13 H 1S 0.17596 0.25370 -0.08580 0.25566 -0.10619 29 14 C 1S -0.02530 -0.04157 0.00987 -0.00789 0.00139 30 1PX -0.27773 0.03887 0.29913 0.13613 0.08386 31 1PY 0.33749 -0.07031 0.21261 -0.31881 0.08408 32 1PZ 0.04919 0.36815 0.15123 0.09057 -0.18861 33 15 H 1S 0.30699 -0.09515 -0.00466 -0.28807 0.01868 34 16 H 1S -0.07727 0.23771 0.00042 0.20532 -0.14632 16 17 18 19 20 O O V V V Eigenvalues -- -0.35416 -0.31814 0.00899 0.04436 0.09312 1 1 C 1S 0.02969 0.08571 -0.00308 0.07104 0.06137 2 1PX 0.36550 0.18896 -0.12553 0.41485 0.31267 3 1PY 0.24316 0.18223 -0.06751 0.28925 0.21620 4 1PZ 0.19946 0.08613 -0.05296 0.20693 0.16162 5 2 H 1S -0.00776 0.04079 0.06372 -0.02231 0.01251 6 3 H 1S -0.03310 0.06428 0.04880 -0.01434 0.00886 7 4 C 1S 0.05060 0.00017 0.02635 -0.00834 -0.01870 8 1PX 0.30431 0.43977 0.35830 -0.37902 -0.28122 9 1PY 0.06961 0.20686 0.15327 -0.17531 -0.11904 10 1PZ 0.07913 0.20685 0.15590 -0.16496 -0.12319 11 5 H 1S 0.01929 -0.00338 0.01381 0.02716 0.00255 12 6 H 1S 0.06622 -0.01526 0.01367 0.02205 0.00276 13 7 C 1S -0.04213 -0.00559 -0.03803 0.00073 0.01760 14 1PX 0.43105 -0.26505 0.38906 0.28111 -0.26793 15 1PY 0.11230 -0.10968 0.13682 0.11664 -0.10217 16 1PZ 0.22849 -0.22566 0.26383 0.21774 -0.16937 17 8 H 1S 0.04437 -0.00258 0.00665 -0.01102 0.01336 18 9 H 1S -0.06866 -0.03186 -0.00950 0.03849 -0.01150 19 10 C 1S 0.00194 0.00060 -0.00195 -0.01498 0.04112 20 1PX 0.34930 -0.04092 -0.16773 -0.35149 0.26006 21 1PY 0.20656 -0.00962 -0.06362 -0.20570 0.17319 22 1PZ 0.37085 -0.05863 -0.15081 -0.33297 0.27280 23 11 H 1S -0.04155 0.01856 -0.01999 -0.00397 -0.00857 24 12 C 1S 0.00674 0.00672 -0.00945 0.01401 -0.04954 25 1PX 0.07050 0.31427 -0.28493 0.15757 -0.27991 26 1PY 0.01685 0.23999 -0.22987 0.08285 -0.18691 27 1PZ 0.02279 0.36020 -0.29829 0.13410 -0.30758 28 13 H 1S 0.01281 -0.03359 -0.01714 -0.01800 -0.00166 29 14 C 1S -0.01180 -0.08538 -0.05788 -0.03610 -0.05650 30 1PX -0.16450 0.25747 0.31474 0.08018 0.29423 31 1PY -0.14137 0.29859 0.30597 0.09041 0.28305 32 1PZ -0.18190 0.19022 0.27348 0.07143 0.22488 33 15 H 1S -0.01471 0.02174 0.01989 -0.01163 -0.01803 34 16 H 1S -0.07026 -0.06948 0.04452 -0.05319 0.01065 21 22 23 24 25 V V V V V Eigenvalues -- 0.17565 0.19489 0.20874 0.21432 0.21676 1 1 C 1S -0.00122 0.00551 -0.02861 -0.06984 0.00356 2 1PX -0.00620 0.00573 0.18572 -0.34455 -0.06430 3 1PY 0.00581 0.00424 0.06270 0.51289 0.10317 4 1PZ 0.00331 -0.00212 -0.43520 -0.01487 -0.05434 5 2 H 1S -0.01189 0.00012 0.45472 -0.25814 -0.01111 6 3 H 1S 0.00090 -0.00488 -0.38562 -0.26086 -0.11187 7 4 C 1S 0.00699 0.01012 -0.02197 0.13651 0.03818 8 1PX -0.00376 0.00539 0.11979 -0.21625 -0.02393 9 1PY 0.00346 -0.00914 0.07597 0.52663 0.08089 10 1PZ 0.00439 0.00319 -0.35792 0.00803 -0.03222 11 5 H 1S -0.00255 -0.00538 0.36936 0.20823 0.05899 12 6 H 1S 0.00112 -0.01284 -0.34445 0.18100 -0.02194 13 7 C 1S 0.00863 -0.08827 -0.02276 -0.03796 0.07197 14 1PX -0.04100 -0.13658 0.02000 0.04083 -0.14882 15 1PY 0.17959 -0.13914 -0.02760 -0.05928 0.32327 16 1PZ 0.02008 0.26696 -0.02176 -0.03351 0.05759 17 8 H 1S 0.23184 0.05587 -0.01796 -0.04822 0.30031 18 9 H 1S -0.09234 -0.23093 0.03981 0.08368 -0.20998 19 10 C 1S 0.22429 -0.01159 0.01838 0.04396 -0.11976 20 1PX -0.31855 -0.18189 0.00279 0.03460 -0.04471 21 1PY 0.48053 -0.17664 -0.01246 -0.02748 0.16693 22 1PZ 0.00487 0.28808 0.00451 -0.00527 -0.06511 23 11 H 1S 0.08469 0.35932 -0.01077 -0.06228 0.07304 24 12 C 1S -0.20782 0.04673 0.03572 0.03575 -0.34712 25 1PX -0.34974 -0.24684 -0.02773 -0.03982 0.18369 26 1PY 0.46845 -0.14745 0.01247 -0.02680 -0.01307 27 1PZ 0.04538 0.30088 0.02016 0.02937 -0.13776 28 13 H 1S -0.07598 0.34732 -0.01409 0.02303 0.14734 29 14 C 1S -0.01108 -0.11131 -0.03185 0.04396 0.17090 30 1PX -0.18400 -0.18674 -0.04186 -0.07874 0.39150 31 1PY 0.12236 -0.10450 0.02503 0.05633 -0.31197 32 1PZ 0.01451 0.33485 0.00449 0.05606 -0.04909 33 15 H 1S -0.25363 0.08485 -0.02213 -0.11482 0.32667 34 16 H 1S 0.08254 -0.27551 0.02648 -0.04529 -0.22096 26 27 28 29 30 V V V V V Eigenvalues -- 0.21977 0.22135 0.22846 0.23597 0.23653 1 1 C 1S 0.01596 -0.07153 0.14269 0.43607 0.36181 2 1PX 0.01867 -0.02391 -0.01921 -0.05847 -0.01843 3 1PY -0.01905 0.09267 -0.02509 -0.07195 -0.11898 4 1PZ 0.00713 -0.01410 -0.03770 0.03301 0.03830 5 2 H 1S -0.00445 0.01702 -0.05821 -0.33229 -0.25290 6 3 H 1S 0.01021 -0.00946 -0.10710 -0.24605 -0.16517 7 4 C 1S -0.01353 0.06463 0.01896 -0.29761 -0.30879 8 1PX 0.00154 -0.05608 0.07059 0.11285 0.10266 9 1PY -0.03013 0.07983 -0.10711 -0.09914 -0.10024 10 1PZ 0.00129 0.01801 -0.00342 -0.08106 -0.07342 11 5 H 1S -0.01182 -0.00728 -0.04582 0.22242 0.20829 12 6 H 1S -0.00056 0.01346 -0.07646 0.08221 0.09178 13 7 C 1S 0.19549 0.14982 0.33147 0.10166 -0.24346 14 1PX 0.14070 -0.08867 -0.05543 0.08745 -0.06990 15 1PY 0.28558 0.19776 -0.00082 -0.23184 0.27748 16 1PZ -0.34626 0.02930 0.10884 0.01766 -0.07991 17 8 H 1S -0.02471 0.09192 -0.19482 -0.28219 0.38455 18 9 H 1S 0.21166 -0.22547 -0.31205 -0.03139 0.16095 19 10 C 1S -0.28317 -0.42972 -0.12318 0.09029 -0.15735 20 1PX 0.16242 -0.07857 0.05746 -0.12503 0.06361 21 1PY 0.26862 -0.03330 0.02432 0.05528 -0.08944 22 1PZ -0.26586 0.13579 -0.07122 0.10133 -0.00638 23 11 H 1S -0.05403 0.45922 0.01263 0.07973 0.05390 24 12 C 1S 0.23803 0.33565 0.02995 0.03967 -0.00086 25 1PX -0.22276 0.09205 0.14700 -0.05040 0.05827 26 1PY -0.03323 0.02112 -0.05469 0.22477 -0.22625 27 1PZ 0.16210 -0.13320 -0.12950 -0.13114 0.10054 28 13 H 1S -0.01999 -0.37779 -0.08486 -0.22687 0.18319 29 14 C 1S -0.13360 -0.19733 0.47453 -0.10755 0.04415 30 1PX -0.16502 -0.04971 -0.11835 0.11753 -0.09453 31 1PY -0.15851 0.08833 0.13910 -0.18189 0.22425 32 1PZ 0.35639 -0.09834 0.13264 0.05995 -0.08610 33 15 H 1S 0.14830 0.04407 -0.46431 0.26968 -0.21825 34 16 H 1S -0.29522 0.27784 -0.33466 -0.03253 0.11490 31 32 33 34 V V V V Eigenvalues -- 0.23911 0.24543 0.24684 0.24944 1 1 C 1S -0.04545 -0.23392 -0.15300 -0.00152 2 1PX 0.00946 -0.04679 0.19444 -0.03061 3 1PY -0.01497 -0.16265 -0.14745 0.03858 4 1PZ 0.01418 0.37674 -0.18024 -0.02151 5 2 H 1S 0.03004 -0.07501 0.32644 0.00363 6 3 H 1S 0.04288 0.48611 0.04571 -0.02466 7 4 C 1S -0.02531 -0.13210 -0.42855 0.16819 8 1PX -0.01642 0.06945 -0.17850 0.03124 9 1PY 0.03131 0.23555 0.16231 -0.07856 10 1PZ -0.01257 -0.39796 0.26816 0.01457 11 5 H 1S 0.03746 0.47498 0.17806 -0.17633 12 6 H 1S 0.02224 -0.16438 0.59416 -0.13814 13 7 C 1S 0.19049 -0.01391 -0.04278 -0.37899 14 1PX 0.25890 -0.01264 -0.00351 0.12036 15 1PY -0.11820 0.00049 -0.01123 -0.04779 16 1PZ -0.26169 0.00785 -0.00129 -0.17911 17 8 H 1S -0.35606 0.01383 0.01083 0.13717 18 9 H 1S 0.17971 -0.00862 0.02765 0.45565 19 10 C 1S -0.25791 -0.00787 -0.00271 -0.02784 20 1PX -0.21634 -0.01100 -0.02769 -0.18379 21 1PY 0.23406 -0.01772 -0.01664 -0.08956 22 1PZ 0.11161 0.02809 0.05458 0.26133 23 11 H 1S 0.36227 0.02707 0.04318 0.25345 24 12 C 1S -0.32092 0.02600 0.01550 0.03591 25 1PX 0.04710 0.03924 0.04944 0.10960 26 1PY -0.15269 0.03807 0.05662 0.13214 27 1PZ 0.09498 -0.05956 -0.07763 -0.22546 28 13 H 1S 0.34280 -0.07960 -0.09042 -0.22897 29 14 C 1S 0.06221 0.09412 0.12640 0.24826 30 1PX 0.08653 -0.00943 -0.00451 0.04099 31 1PY 0.10009 -0.03325 -0.04260 -0.08407 32 1PZ -0.18741 0.04829 0.06165 0.12353 33 15 H 1S -0.07839 -0.04414 -0.05218 -0.07014 34 16 H 1S 0.12800 -0.11591 -0.15564 -0.30341 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11689 2 1PX -0.03103 1.02180 3 1PY 0.05382 -0.01256 1.01706 4 1PZ -0.00179 -0.03493 -0.02939 1.11272 5 2 H 1S 0.55158 -0.50541 0.18456 0.60988 0.86089 6 3 H 1S 0.55183 -0.04666 0.44696 -0.67901 -0.01196 7 4 C 1S 0.31363 0.25556 -0.43979 0.00112 -0.00560 8 1PX -0.15713 0.47867 0.62269 0.25453 -0.01197 9 1PY 0.48232 0.54267 -0.32075 0.10336 -0.02368 10 1PZ 0.04247 0.23551 0.12849 0.21850 -0.02124 11 5 H 1S -0.00696 -0.01104 0.01495 -0.01299 -0.02575 12 6 H 1S -0.00535 -0.01118 0.01044 0.00818 0.08420 13 7 C 1S -0.00394 -0.02445 -0.01477 -0.01185 0.00416 14 1PX -0.00548 0.03329 0.00199 0.01061 -0.02715 15 1PY -0.00666 0.00187 -0.00432 -0.00082 -0.00685 16 1PZ -0.01220 -0.00607 -0.01586 -0.00784 -0.01653 17 8 H 1S 0.00523 0.00798 -0.00232 0.00212 -0.00172 18 9 H 1S -0.00324 -0.02523 -0.01949 -0.01145 0.00372 19 10 C 1S -0.00442 -0.00926 -0.00528 -0.00475 0.00168 20 1PX 0.01987 0.08478 0.06361 0.04329 -0.00335 21 1PY 0.00880 0.04892 0.03429 0.02208 -0.00043 22 1PZ 0.01497 0.07147 0.05268 0.03416 -0.00186 23 11 H 1S 0.00276 0.00123 0.00003 0.00104 0.00165 24 12 C 1S -0.00173 -0.00181 -0.00095 0.00763 0.00928 25 1PX 0.02184 -0.01735 0.01272 -0.00164 0.02880 26 1PY 0.01863 -0.01623 0.01118 0.00787 0.02789 27 1PZ 0.03057 -0.02167 0.01523 0.00637 0.03875 28 13 H 1S 0.00166 0.01365 0.00581 0.00457 0.00035 29 14 C 1S 0.00759 0.09250 0.06313 0.03824 0.00008 30 1PX -0.06011 -0.14877 -0.13573 -0.09446 -0.02932 31 1PY -0.07812 -0.17419 -0.13260 -0.09489 -0.01798 32 1PZ -0.05976 -0.12167 -0.10724 -0.07047 -0.01765 33 15 H 1S -0.00433 0.00849 0.00696 0.00430 0.00672 34 16 H 1S 0.00527 0.02393 0.00905 0.01396 0.00554 6 7 8 9 10 6 3 H 1S 0.85544 7 4 C 1S -0.00440 1.11897 8 1PX -0.01136 0.01955 1.03564 9 1PY -0.01965 -0.06057 0.00217 1.02848 10 1PZ 0.00283 -0.00776 -0.03282 -0.01460 1.12223 11 5 H 1S 0.08462 0.55754 -0.06087 -0.51430 0.62546 12 6 H 1S -0.02557 0.55729 0.38758 -0.25319 -0.66624 13 7 C 1S 0.00314 -0.01150 0.04426 0.02540 0.01068 14 1PX -0.02312 -0.02887 -0.21595 -0.08479 -0.08809 15 1PY -0.00612 -0.00233 -0.05600 -0.01640 -0.02788 16 1PZ -0.01598 -0.02665 -0.12606 -0.04061 -0.06807 17 8 H 1S -0.00135 -0.00182 -0.00234 -0.00131 0.00085 18 9 H 1S 0.00273 0.00629 0.02856 0.01324 0.02228 19 10 C 1S 0.00119 -0.00254 -0.00076 0.00153 0.00505 20 1PX 0.00039 0.01639 0.00550 -0.01923 0.00080 21 1PY -0.00094 0.00881 -0.00062 -0.00934 -0.00636 22 1PZ 0.00081 0.01958 0.00703 -0.01597 0.00070 23 11 H 1S 0.00158 -0.00014 0.01095 0.00721 0.00241 24 12 C 1S 0.00131 -0.00401 -0.00920 -0.00530 -0.00341 25 1PX 0.02537 0.01343 0.16100 0.07509 0.07050 26 1PY 0.02120 0.01072 0.11988 0.05365 0.05271 27 1PZ 0.02216 0.01205 0.15035 0.06804 0.06442 28 13 H 1S 0.00775 0.00187 0.00138 0.00155 0.00011 29 14 C 1S 0.00730 -0.00371 -0.03664 -0.01706 -0.01826 30 1PX -0.01302 -0.00588 0.00057 0.00942 0.00262 31 1PY -0.01187 0.00321 -0.00232 0.01491 0.00363 32 1PZ -0.01374 -0.00875 -0.02332 -0.00241 -0.01175 33 15 H 1S 0.00535 0.01022 -0.02148 0.00406 -0.00629 34 16 H 1S 0.00099 -0.00311 -0.05237 -0.02376 -0.01899 11 12 13 14 15 11 5 H 1S 0.86162 12 6 H 1S -0.00751 0.85285 13 7 C 1S -0.00197 0.00778 1.12230 14 1PX -0.01707 -0.01824 -0.01093 1.05664 15 1PY -0.01061 -0.00804 -0.04638 -0.04130 1.05812 16 1PZ -0.01495 -0.01590 0.03667 -0.04390 0.02694 17 8 H 1S 0.00634 0.00833 0.55503 0.39305 -0.70277 18 9 H 1S 0.02140 -0.00277 0.55430 -0.47089 0.05862 19 10 C 1S 0.00302 0.00205 0.31678 0.09929 0.40930 20 1PX 0.01641 0.01022 -0.12005 0.50872 0.05380 21 1PY 0.00796 0.00397 -0.40173 0.10036 -0.25137 22 1PZ 0.01495 0.00811 0.28715 0.46348 0.49593 23 11 H 1S 0.00017 0.00613 -0.01124 -0.01043 -0.01386 24 12 C 1S 0.00132 0.00178 -0.00329 0.00810 -0.01442 25 1PX -0.00038 -0.00012 -0.00918 0.00888 -0.02602 26 1PY -0.00242 0.00068 0.00655 0.01277 0.02013 27 1PZ -0.00080 0.00202 -0.01412 -0.00996 -0.00892 28 13 H 1S 0.00049 0.00240 0.03980 0.02322 0.05022 29 14 C 1S 0.00302 0.00417 -0.02648 0.04377 0.00063 30 1PX -0.00982 -0.01050 0.00485 -0.13801 -0.05038 31 1PY -0.01306 -0.01424 0.02599 -0.14808 -0.04851 32 1PZ -0.01165 -0.00829 0.00290 -0.11576 -0.03897 33 15 H 1S -0.00038 -0.00123 0.01130 -0.01581 -0.00083 34 16 H 1S 0.00639 0.00134 0.00391 -0.01091 0.01224 16 17 18 19 20 16 1PZ 1.07558 17 8 H 1S -0.11800 0.85904 18 9 H 1S 0.65492 -0.00304 0.84623 19 10 C 1S -0.28108 -0.01403 0.00263 1.10147 20 1PX 0.38735 0.00850 0.01217 0.05132 1.01185 21 1PY 0.49231 0.00620 0.01828 0.00930 -0.00026 22 1PZ 0.14088 -0.00624 -0.00689 -0.04267 -0.03410 23 11 H 1S 0.01986 -0.02114 0.08567 0.56560 0.54478 24 12 C 1S -0.00892 0.05145 -0.01954 0.27134 -0.25889 25 1PX -0.00943 0.04674 -0.02980 0.27420 -0.01833 26 1PY -0.00741 -0.05838 0.00974 -0.39426 0.41564 27 1PZ -0.01032 0.01030 -0.01560 0.01427 0.12641 28 13 H 1S -0.01964 -0.01292 0.00756 -0.02051 0.00631 29 14 C 1S 0.01582 0.01028 0.00267 -0.00300 0.00206 30 1PX -0.09117 -0.00370 0.01028 -0.00969 0.01731 31 1PY -0.09354 -0.00981 -0.01018 0.01274 0.01167 32 1PZ -0.11560 0.00025 0.00310 -0.00751 -0.00396 33 15 H 1S -0.00175 0.00415 0.00009 0.05088 -0.04182 34 16 H 1S 0.00198 -0.00207 0.04534 -0.01798 -0.00446 21 22 23 24 25 21 1PY 0.96890 22 1PZ 0.00836 1.03130 23 11 H 1S -0.04570 -0.58957 0.86520 24 12 C 1S 0.40329 0.04480 -0.02154 1.10371 25 1PX 0.44550 0.15413 -0.01734 0.03086 0.98487 26 1PY -0.37455 0.04318 0.01736 0.05072 0.01975 27 1PZ 0.08782 0.21578 -0.00724 -0.03506 0.01263 28 13 H 1S -0.02133 -0.01036 -0.01335 0.56756 0.13468 29 14 C 1S -0.00853 -0.01365 0.03840 0.30744 -0.43585 30 1PX -0.02654 -0.00814 0.05541 0.41700 -0.07717 31 1PY 0.01144 -0.00379 0.00394 -0.03450 0.30239 32 1PZ -0.00265 -0.00187 -0.02306 -0.28830 0.59209 33 15 H 1S 0.05963 0.00884 -0.01307 -0.01337 0.01746 34 16 H 1S -0.03064 -0.01789 0.00771 0.00304 0.02684 26 27 28 29 30 26 1PY 1.02290 27 1PZ -0.02206 1.05616 28 13 H 1S 0.54525 -0.57308 0.86147 29 14 C 1S -0.00498 0.26169 -0.01112 1.12333 30 1PX 0.26517 0.65017 -0.01567 -0.04570 1.00450 31 1PY 0.32461 0.24456 -0.00489 0.00454 -0.04932 32 1PZ 0.16062 0.09479 0.01941 0.03757 -0.00525 33 15 H 1S 0.01100 0.00143 -0.02096 0.55076 -0.48062 34 16 H 1S 0.01019 -0.00129 0.08269 0.55133 -0.05072 31 32 33 34 31 1PY 1.07084 32 1PZ -0.05769 1.05966 33 15 H 1S 0.65871 -0.05056 0.86324 34 16 H 1S -0.44607 0.67457 -0.00784 0.84814 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11689 2 1PX 0.00000 1.02180 3 1PY 0.00000 0.00000 1.01706 4 1PZ 0.00000 0.00000 0.00000 1.11272 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86089 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 0.85544 7 4 C 1S 0.00000 1.11897 8 1PX 0.00000 0.00000 1.03564 9 1PY 0.00000 0.00000 0.00000 1.02848 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.12223 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1.07558 17 8 H 1S 0.00000 0.85904 18 9 H 1S 0.00000 0.00000 0.84623 19 10 C 1S 0.00000 0.00000 0.00000 1.10147 20 1PX 0.00000 0.00000 0.00000 0.00000 1.01185 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1PY 0.96890 22 1PZ 0.00000 1.03130 23 11 H 1S 0.00000 0.00000 0.86520 24 12 C 1S 0.00000 0.00000 0.00000 1.10371 25 1PX 0.00000 0.00000 0.00000 0.00000 0.98487 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1PY 1.02290 27 1PZ 0.00000 1.05616 28 13 H 1S 0.00000 0.00000 0.86147 29 14 C 1S 0.00000 0.00000 0.00000 1.12333 30 1PX 0.00000 0.00000 0.00000 0.00000 1.00450 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1PY 1.07084 32 1PZ 0.00000 1.05966 33 15 H 1S 0.00000 0.00000 0.86324 34 16 H 1S 0.00000 0.00000 0.00000 0.84814 Gross orbital populations: 1 1 1 C 1S 1.11689 2 1PX 1.02180 3 1PY 1.01706 4 1PZ 1.11272 5 2 H 1S 0.86089 6 3 H 1S 0.85544 7 4 C 1S 1.11897 8 1PX 1.03564 9 1PY 1.02848 10 1PZ 1.12223 11 5 H 1S 0.86162 12 6 H 1S 0.85285 13 7 C 1S 1.12230 14 1PX 1.05664 15 1PY 1.05812 16 1PZ 1.07558 17 8 H 1S 0.85904 18 9 H 1S 0.84623 19 10 C 1S 1.10147 20 1PX 1.01185 21 1PY 0.96890 22 1PZ 1.03130 23 11 H 1S 0.86520 24 12 C 1S 1.10371 25 1PX 0.98487 26 1PY 1.02290 27 1PZ 1.05616 28 13 H 1S 0.86147 29 14 C 1S 1.12333 30 1PX 1.00450 31 1PY 1.07084 32 1PZ 1.05966 33 15 H 1S 0.86324 34 16 H 1S 0.84814 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268463 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.860888 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.855443 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.305314 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861616 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852848 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 4.312635 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859041 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846225 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.113514 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865196 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167639 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.861465 0.000000 0.000000 0.000000 14 C 0.000000 4.258336 0.000000 0.000000 15 H 0.000000 0.000000 0.863237 0.000000 16 H 0.000000 0.000000 0.000000 0.848141 Mulliken charges: 1 1 C -0.268463 2 H 0.139112 3 H 0.144557 4 C -0.305314 5 H 0.138384 6 H 0.147152 7 C -0.312635 8 H 0.140959 9 H 0.153775 10 C -0.113514 11 H 0.134804 12 C -0.167639 13 H 0.138535 14 C -0.258336 15 H 0.136763 16 H 0.151859 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015206 4 C -0.019778 7 C -0.017902 10 C 0.021291 12 C -0.029104 14 C 0.030287 APT charges: 1 1 C -0.268463 2 H 0.139112 3 H 0.144557 4 C -0.305314 5 H 0.138384 6 H 0.147152 7 C -0.312635 8 H 0.140959 9 H 0.153775 10 C -0.113514 11 H 0.134804 12 C -0.167639 13 H 0.138535 14 C -0.258336 15 H 0.136763 16 H 0.151859 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015206 4 C -0.019778 7 C -0.017902 10 C 0.021291 12 C -0.029104 14 C 0.030287 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3866 Y= 0.0575 Z= 0.1294 Tot= 0.4117 N-N= 1.432641350865D+02 E-N=-2.445003345564D+02 KE=-2.101601695169D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057796 -1.072471 2 O -0.963367 -0.978037 3 O -0.930479 -0.940644 4 O -0.805882 -0.817160 5 O -0.752509 -0.777961 6 O -0.662112 -0.681969 7 O -0.619321 -0.610641 8 O -0.588511 -0.585677 9 O -0.537332 -0.502307 10 O -0.520844 -0.502241 11 O -0.503321 -0.493028 12 O -0.460355 -0.476952 13 O -0.454584 -0.448701 14 O -0.439147 -0.447958 15 O -0.429468 -0.458955 16 O -0.354156 -0.368912 17 O -0.318138 -0.344396 18 V 0.008990 -0.268537 19 V 0.044358 -0.246933 20 V 0.093117 -0.218154 21 V 0.175647 -0.177273 22 V 0.194895 -0.202146 23 V 0.208744 -0.237517 24 V 0.214322 -0.163367 25 V 0.216759 -0.196002 26 V 0.219768 -0.162341 27 V 0.221350 -0.244074 28 V 0.228456 -0.239095 29 V 0.235969 -0.218841 30 V 0.236525 -0.213238 31 V 0.239108 -0.202297 32 V 0.245427 -0.205439 33 V 0.246840 -0.221435 34 V 0.249445 -0.211242 Total kinetic energy from orbitals=-2.101601695169D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 42.590 -5.815 54.064 -10.569 -7.104 26.004 Calling FoFJK, ICntrl= 100147 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 -0.019389077 -0.021210143 -0.011784056 2 1 0.000014938 -0.000030606 0.000012622 3 1 0.000009145 -0.000002550 -0.000088738 4 6 -0.011004498 -0.001131668 -0.003589894 5 1 0.000019200 -0.000017299 0.000026184 6 1 -0.000015270 -0.000024392 -0.000004891 7 6 0.011012697 0.001123381 0.003571925 8 1 -0.000022318 -0.000001204 0.000009049 9 1 -0.000021962 -0.000007733 0.000004104 10 6 0.000011060 0.000069518 0.000003868 11 1 0.000013038 0.000000957 -0.000002173 12 6 -0.000049883 -0.000015417 -0.000024297 13 1 -0.000029000 0.000011558 0.000000295 14 6 0.019537613 0.021174892 0.011926245 15 1 -0.000044604 0.000089191 -0.000007368 16 1 -0.000041080 -0.000028487 -0.000052874 ------------------------------------------------------------------- Cartesian Forces: Max 0.021210143 RMS 0.006781723 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031589848 RMS 0.004383427 Search for a saddle point. Step number 1 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01733 0.00293 0.00618 0.00906 0.01380 Eigenvalues --- 0.01859 0.01997 0.02164 0.02379 0.02744 Eigenvalues --- 0.03058 0.03196 0.03403 0.03774 0.04245 Eigenvalues --- 0.05097 0.05389 0.05843 0.06283 0.08437 Eigenvalues --- 0.08760 0.09286 0.10037 0.10775 0.10950 Eigenvalues --- 0.11338 0.13537 0.13923 0.24810 0.25846 Eigenvalues --- 0.25935 0.26367 0.26988 0.27470 0.27687 Eigenvalues --- 0.27751 0.27879 0.28203 0.41568 0.64892 Eigenvalues --- 0.66213 0.71557 Eigenvectors required to have negative eigenvalues: R4 D31 D3 D2 D24 1 -0.62540 0.26664 0.25250 -0.24374 -0.22220 D34 A14 D20 D17 D23 1 0.19902 -0.19145 0.19096 0.16479 -0.16242 RFO step: Lambda0=2.029953892D-02 Lambda=-7.27047193D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.706 Iteration 1 RMS(Cart)= 0.05535027 RMS(Int)= 0.00395264 Iteration 2 RMS(Cart)= 0.00335507 RMS(Int)= 0.00211448 Iteration 3 RMS(Cart)= 0.00001404 RMS(Int)= 0.00211443 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00211443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05395 -0.00001 0.00000 0.00421 0.00421 2.05817 R2 2.05369 0.00007 0.00000 0.00410 0.00410 2.05779 R3 2.55999 -0.00201 0.00000 0.03501 0.03458 2.59457 R4 3.88795 0.03159 0.00000 -0.19057 -0.19090 3.69705 R5 2.03921 -0.00024 0.00000 -0.00197 -0.00245 2.03675 R6 2.04112 0.00001 0.00000 -0.00094 -0.00094 2.04017 R7 4.16274 0.00962 0.00000 0.01160 0.01183 4.17457 R8 2.04092 -0.00001 0.00000 0.00050 0.00050 2.04142 R9 2.04427 0.00278 0.00000 -0.00223 -0.00208 2.04219 R10 2.54999 0.00133 0.00000 0.02443 0.02496 2.57495 R11 2.06272 0.00001 0.00000 -0.00078 -0.00078 2.06194 R12 2.72850 0.00209 0.00000 -0.04034 -0.03995 2.68856 R13 2.05870 0.00000 0.00000 -0.00219 -0.00219 2.05651 R14 2.57106 0.00092 0.00000 0.03546 0.03533 2.60639 R15 2.05037 0.00010 0.00000 0.00370 0.00370 2.05407 R16 2.05684 -0.00003 0.00000 0.00480 0.00480 2.06165 A1 1.98472 -0.00004 0.00000 -0.01078 -0.01844 1.96628 A2 2.11832 0.00138 0.00000 -0.02586 -0.02911 2.08921 A3 1.54414 -0.00104 0.00000 0.06314 0.06392 1.60805 A4 2.11501 -0.00100 0.00000 -0.02904 -0.03481 2.08019 A5 1.57294 0.00340 0.00000 0.08964 0.09040 1.66334 A6 1.91204 -0.00302 0.00000 0.02192 0.02215 1.93419 A7 2.14512 0.00228 0.00000 -0.00823 -0.00714 2.13798 A8 2.14057 -0.00107 0.00000 -0.01527 -0.01891 2.12166 A9 1.99210 -0.00092 0.00000 0.01182 0.00797 2.00007 A10 1.50007 0.00583 0.00000 -0.02334 -0.02299 1.47709 A11 1.97503 0.00014 0.00000 -0.00014 0.00001 1.97504 A12 2.13727 0.00022 0.00000 -0.01185 -0.01191 2.12535 A13 2.16156 0.00001 0.00000 -0.00006 -0.00414 2.15742 A14 1.68316 0.01044 0.00000 -0.12281 -0.12167 1.56149 A15 2.10898 -0.00080 0.00000 -0.01029 -0.00966 2.09932 A16 2.13407 0.00112 0.00000 -0.01713 -0.01931 2.11476 A17 2.03239 -0.00033 0.00000 0.02176 0.02234 2.05473 A18 2.03801 -0.00052 0.00000 0.02246 0.02343 2.06144 A19 2.12218 0.00097 0.00000 -0.01913 -0.02186 2.10032 A20 2.10987 -0.00021 0.00000 -0.01020 -0.00937 2.10051 A21 1.77990 0.00658 0.00000 0.03794 0.03749 1.81739 A22 1.73677 -0.00284 0.00000 0.03404 0.03459 1.77136 A23 1.51755 -0.00240 0.00000 0.09952 0.10137 1.61892 A24 2.11476 0.00026 0.00000 -0.02306 -0.02584 2.08892 A25 2.13009 -0.00137 0.00000 -0.03150 -0.03864 2.09145 A26 1.97501 0.00034 0.00000 -0.00939 -0.01578 1.95923 D1 -0.15295 -0.00225 0.00000 -0.05913 -0.05806 -0.21101 D2 2.87066 0.00080 0.00000 -0.18560 -0.18371 2.68695 D3 -2.89078 -0.00326 0.00000 0.13819 0.13581 -2.75497 D4 0.13283 -0.00021 0.00000 0.01173 0.01016 0.14299 D5 1.60228 -0.00498 0.00000 0.02343 0.02344 1.62572 D6 -1.65729 -0.00193 0.00000 -0.10303 -0.10222 -1.75951 D7 3.12788 -0.00167 0.00000 -0.01025 -0.01082 3.11707 D8 -0.97559 -0.00014 0.00000 -0.00904 -0.01040 -0.98599 D9 0.99629 -0.00021 0.00000 -0.00225 -0.00353 0.99275 D10 -1.17049 -0.00179 0.00000 -0.02415 -0.02351 -1.19400 D11 1.00922 -0.00026 0.00000 -0.02294 -0.02309 0.98613 D12 2.98110 -0.00033 0.00000 -0.01616 -0.01623 2.96487 D13 0.98289 -0.00214 0.00000 -0.01229 -0.01261 0.97028 D14 -3.12058 -0.00061 0.00000 -0.01108 -0.01219 -3.13277 D15 -1.14870 -0.00069 0.00000 -0.00430 -0.00533 -1.15403 D16 -1.55637 0.00127 0.00000 0.01248 0.01194 -1.54443 D17 1.69405 -0.00151 0.00000 0.13070 0.13114 1.82519 D18 -0.89405 -0.00165 0.00000 0.02939 0.03458 -0.85947 D19 -1.44320 -0.00023 0.00000 0.05406 0.05488 -1.38832 D20 1.84187 -0.00305 0.00000 0.14720 0.14837 1.99024 D21 -0.02693 -0.00002 0.00000 -0.02294 -0.02316 -0.05009 D22 2.97657 -0.00019 0.00000 -0.07153 -0.07054 2.90602 D23 2.95822 0.00305 0.00000 -0.12344 -0.12341 2.83481 D24 -0.32146 0.00288 0.00000 -0.17202 -0.17080 -0.49226 D25 -2.99669 0.00104 0.00000 0.02048 0.02010 -2.97659 D26 -0.02700 0.00261 0.00000 -0.02497 -0.02552 -0.05252 D27 0.01251 0.00084 0.00000 -0.02834 -0.02840 -0.01589 D28 2.98220 0.00240 0.00000 -0.07379 -0.07402 2.90817 D29 -1.15337 -0.00090 0.00000 0.06850 0.06785 -1.08552 D30 -3.05595 -0.00216 0.00000 0.00901 0.00988 -3.04608 D31 0.48613 0.00008 0.00000 0.20494 0.20206 0.68819 D32 1.80931 0.00071 0.00000 0.02431 0.02435 1.83366 D33 -0.09327 -0.00055 0.00000 -0.03518 -0.03363 -0.12690 D34 -2.83437 0.00168 0.00000 0.16075 0.15856 -2.67581 Item Value Threshold Converged? Maximum Force 0.031590 0.000450 NO RMS Force 0.004383 0.000300 NO Maximum Displacement 0.269806 0.001800 NO RMS Displacement 0.056389 0.001200 NO Predicted change in Energy= 8.440329D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.328345 0.156244 0.020797 2 1 0 -2.093475 0.355057 0.769973 3 1 0 -1.510349 0.682955 -0.914740 4 6 0 -0.708267 -1.068356 -0.009970 5 1 0 -0.803058 -1.785652 0.788881 6 1 0 -0.280990 -1.462716 -0.919627 7 6 0 1.446298 -0.818259 0.699154 8 1 0 1.881034 -1.791368 0.522940 9 1 0 0.943020 -0.743887 1.652594 10 6 0 1.761528 0.258988 -0.073414 11 1 0 2.504643 0.168210 -0.867208 12 6 0 0.988090 1.452091 -0.024021 13 1 0 1.183981 2.221365 -0.768437 14 6 0 -0.139623 1.519053 0.767234 15 1 0 -0.772075 2.402271 0.729461 16 1 0 -0.138806 1.053319 1.753804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089135 0.000000 3 H 1.088936 1.812681 0.000000 4 C 1.372985 2.133827 2.128153 0.000000 5 H 2.153332 2.499634 3.081657 1.077804 0.000000 6 H 2.145316 3.073134 2.472904 1.079612 1.815446 7 C 3.018024 3.729836 3.687825 2.282007 2.450204 8 H 3.787539 4.523813 4.437418 2.740660 2.697240 9 H 2.938043 3.347686 3.827023 2.365618 2.209086 10 C 3.093016 3.947351 3.404814 2.804595 3.391343 11 H 3.934526 4.884461 4.048132 3.547780 4.183430 12 C 2.654638 3.366000 2.761729 3.038171 3.788404 13 H 3.346550 4.073270 3.106046 3.870160 4.736005 14 C 1.956394 2.274298 2.325292 2.760813 3.370711 15 H 2.419975 2.436970 2.490882 3.549096 4.188459 16 H 2.285401 2.297003 3.023148 2.817213 3.071166 6 7 8 9 10 6 H 0.000000 7 C 2.453427 0.000000 8 H 2.619801 1.080273 0.000000 9 H 2.937897 1.080679 1.803665 0.000000 10 C 2.802182 1.362605 2.138663 2.157503 0.000000 11 H 3.228377 2.132301 2.482206 3.101611 1.091132 12 C 3.302844 2.426402 3.408305 2.763221 1.422723 13 H 3.967550 3.385549 4.272653 3.835645 2.160449 14 C 3.428766 2.825386 3.886081 2.660241 2.430808 15 H 4.230695 3.910742 4.966714 3.700275 3.414295 16 H 3.673947 2.669765 3.699598 2.100129 2.753354 11 12 13 14 15 11 H 0.000000 12 C 2.158529 0.000000 13 H 2.443225 1.088260 0.000000 14 C 3.389443 1.379241 2.145566 0.000000 15 H 4.275191 2.137465 2.470340 1.086966 0.000000 16 H 3.826349 2.142330 3.078277 1.090976 1.808308 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 -1.609844 0.009825 -0.240096 2 1 0 -2.374873 0.245058 0.498559 3 1 0 -1.755305 0.542152 -1.178845 4 6 0 -1.045973 -1.241861 -0.260595 5 1 0 -1.183899 -1.952255 0.538140 6 1 0 -0.625235 -1.657387 -1.163855 7 6 0 1.108263 -1.088717 0.476542 8 1 0 1.500394 -2.081050 0.307733 9 1 0 0.596425 -0.989277 1.423115 10 6 0 1.482469 -0.028746 -0.293604 11 1 0 2.231027 -0.155154 -1.077346 12 6 0 0.763729 1.198517 -0.256456 13 1 0 1.004300 1.956346 -0.999511 14 6 0 -0.370047 1.318677 0.519700 15 1 0 -0.960964 2.229745 0.472077 16 1 0 -0.403455 0.855649 1.506978 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5197426 3.7702058 2.4398855 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 144.0838505345 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\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\ex1_tsopafterfreezemint_dielsalder_pm6_+pop test2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999733 0.000642 0.007837 0.021708 Ang= 2.65 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) = 0.114888999862 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 1.0055 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 -0.010411408 0.002824990 -0.002592654 2 1 -0.000047735 0.000272016 0.000662552 3 1 0.000694596 0.001113287 -0.000133510 4 6 0.008223475 -0.007503663 0.000234846 5 1 -0.001436952 -0.000771992 0.000182584 6 1 0.000244652 -0.000509710 -0.000346275 7 6 -0.003246746 -0.007801437 0.002662391 8 1 0.000848772 0.000030303 0.000453732 9 1 0.000340592 0.000971024 0.001199468 10 6 -0.002844979 0.011031957 -0.004800382 11 1 0.000493908 0.000649537 0.000407663 12 6 0.008671069 -0.007003664 -0.006961647 13 1 0.000548875 0.000148474 0.000225293 14 6 -0.000245371 0.007515960 0.009038822 15 1 -0.000616702 0.000010297 -0.000293261 16 1 -0.001216047 -0.000977380 0.000060377 ------------------------------------------------------------------- Cartesian Forces: Max 0.011031957 RMS 0.004088338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010618494 RMS 0.002191635 Search for a saddle point. Step number 2 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05813 0.00298 0.00637 0.00926 0.01421 Eigenvalues --- 0.01856 0.02056 0.02157 0.02401 0.02741 Eigenvalues --- 0.03062 0.03205 0.03407 0.03766 0.04300 Eigenvalues --- 0.05080 0.05375 0.05854 0.06266 0.08487 Eigenvalues --- 0.08754 0.09514 0.09986 0.10745 0.10927 Eigenvalues --- 0.11332 0.13672 0.13984 0.24799 0.25845 Eigenvalues --- 0.25935 0.26359 0.26983 0.27468 0.27684 Eigenvalues --- 0.27748 0.27874 0.28200 0.41340 0.64835 Eigenvalues --- 0.66195 0.71210 Eigenvectors required to have negative eigenvalues: R4 D3 A14 D2 D20 1 -0.61288 0.24284 -0.24112 -0.22556 0.21994 D24 D31 D23 D17 R7 1 -0.21946 0.21702 -0.18093 0.17292 -0.16375 RFO step: Lambda0=7.973024393D-10 Lambda=-2.17288227D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03707531 RMS(Int)= 0.00100232 Iteration 2 RMS(Cart)= 0.00100593 RMS(Int)= 0.00051635 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00051635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05817 0.00054 0.00000 -0.00372 -0.00372 2.05445 R2 2.05779 0.00054 0.00000 -0.00323 -0.00323 2.05456 R3 2.59457 0.01062 0.00000 0.01752 0.01719 2.61175 R4 3.69705 0.00568 0.00000 0.10966 0.10965 3.80670 R5 2.03675 0.00062 0.00000 0.00198 0.00195 2.03870 R6 2.04017 0.00057 0.00000 0.00113 0.00113 2.04130 R7 4.17457 -0.00020 0.00000 0.07157 0.07149 4.24605 R8 2.04142 0.00024 0.00000 -0.00043 -0.00043 2.04099 R9 2.04219 0.00080 0.00000 0.00098 0.00074 2.04292 R10 2.57495 0.00843 0.00000 0.01995 0.01998 2.59493 R11 2.06194 -0.00001 0.00000 -0.00023 -0.00023 2.06171 R12 2.68856 -0.00608 0.00000 -0.02472 -0.02437 2.66418 R13 2.05651 0.00005 0.00000 0.00103 0.00103 2.05755 R14 2.60639 0.00824 0.00000 0.01355 0.01387 2.62026 R15 2.05407 0.00038 0.00000 -0.00296 -0.00296 2.05111 R16 2.06165 0.00047 0.00000 -0.00373 -0.00373 2.05792 A1 1.96628 -0.00004 0.00000 0.01300 0.01236 1.97864 A2 2.08921 0.00015 0.00000 0.00556 0.00545 2.09466 A3 1.60805 0.00058 0.00000 -0.01031 -0.00994 1.59812 A4 2.08019 0.00068 0.00000 0.01017 0.00964 2.08984 A5 1.66334 -0.00063 0.00000 -0.03805 -0.03791 1.62543 A6 1.93419 -0.00130 0.00000 -0.00269 -0.00320 1.93099 A7 2.13798 -0.00079 0.00000 -0.01324 -0.01341 2.12457 A8 2.12166 0.00062 0.00000 -0.00654 -0.00800 2.11366 A9 2.00007 0.00005 0.00000 0.00220 0.00048 2.00055 A10 1.47709 -0.00106 0.00000 -0.04404 -0.04421 1.43288 A11 1.97504 0.00046 0.00000 0.00740 0.00719 1.98223 A12 2.12535 0.00015 0.00000 -0.00511 -0.00530 2.12005 A13 2.15742 -0.00080 0.00000 -0.01565 -0.01712 2.14030 A14 1.56149 -0.00217 0.00000 -0.08679 -0.08696 1.47453 A15 2.09932 -0.00021 0.00000 -0.00366 -0.00358 2.09574 A16 2.11476 0.00124 0.00000 -0.00285 -0.00305 2.11171 A17 2.05473 -0.00085 0.00000 0.00762 0.00773 2.06246 A18 2.06144 -0.00055 0.00000 0.00799 0.00787 2.06931 A19 2.10032 0.00055 0.00000 0.00192 0.00197 2.10229 A20 2.10051 0.00013 0.00000 -0.00514 -0.00532 2.09519 A21 1.81739 -0.00295 0.00000 -0.04267 -0.04229 1.77510 A22 1.77136 0.00101 0.00000 0.01668 0.01667 1.78803 A23 1.61892 -0.00005 0.00000 -0.03763 -0.03714 1.58178 A24 2.08892 0.00053 0.00000 0.00858 0.00828 2.09721 A25 2.09145 0.00098 0.00000 0.02302 0.02117 2.11263 A26 1.95923 -0.00030 0.00000 0.00473 0.00439 1.96361 D1 -0.21101 0.00100 0.00000 0.07755 0.07756 -0.13345 D2 2.68695 0.00036 0.00000 -0.01195 -0.01152 2.67542 D3 -2.75497 -0.00043 0.00000 0.02059 0.02019 -2.73478 D4 0.14299 -0.00108 0.00000 -0.06891 -0.06890 0.07409 D5 1.62572 0.00093 0.00000 0.06559 0.06563 1.69135 D6 -1.75951 0.00028 0.00000 -0.02392 -0.02345 -1.78296 D7 3.11707 0.00023 0.00000 -0.02092 -0.02059 3.09648 D8 -0.98599 0.00002 0.00000 -0.02193 -0.02198 -1.00796 D9 0.99275 -0.00015 0.00000 -0.02384 -0.02445 0.96830 D10 -1.19400 0.00021 0.00000 -0.01205 -0.01163 -1.20563 D11 0.98613 0.00000 0.00000 -0.01307 -0.01302 0.97311 D12 2.96487 -0.00018 0.00000 -0.01498 -0.01549 2.94938 D13 0.97028 0.00016 0.00000 -0.02137 -0.02101 0.94927 D14 -3.13277 -0.00005 0.00000 -0.02239 -0.02240 3.12801 D15 -1.15403 -0.00022 0.00000 -0.02429 -0.02488 -1.17891 D16 -1.54443 -0.00083 0.00000 -0.01771 -0.01714 -1.56157 D17 1.82519 -0.00031 0.00000 0.06702 0.06753 1.89272 D18 -0.85947 0.00099 0.00000 0.00075 0.00274 -0.85673 D19 -1.38832 0.00031 0.00000 0.01627 0.01624 -1.37208 D20 1.99024 0.00112 0.00000 0.07800 0.07800 2.06824 D21 -0.05009 0.00046 0.00000 0.00535 0.00525 -0.04484 D22 2.90602 0.00152 0.00000 0.01318 0.01320 2.91923 D23 2.83481 -0.00040 0.00000 -0.06008 -0.05985 2.77496 D24 -0.49226 0.00067 0.00000 -0.05225 -0.05189 -0.54415 D25 -2.97659 -0.00058 0.00000 -0.01632 -0.01655 -2.99313 D26 -0.05252 0.00004 0.00000 0.00752 0.00753 -0.04499 D27 -0.01589 0.00051 0.00000 -0.00982 -0.00988 -0.02577 D28 2.90817 0.00114 0.00000 0.01403 0.01420 2.92238 D29 -1.08552 0.00009 0.00000 0.02915 0.02917 -1.05635 D30 -3.04608 0.00067 0.00000 0.03454 0.03457 -3.01150 D31 0.68819 -0.00149 0.00000 -0.03502 -0.03550 0.65269 D32 1.83366 0.00064 0.00000 0.05519 0.05527 1.88893 D33 -0.12690 0.00123 0.00000 0.06058 0.06067 -0.06623 D34 -2.67581 -0.00093 0.00000 -0.00898 -0.00940 -2.68522 Item Value Threshold Converged? Maximum Force 0.010618 0.000450 NO RMS Force 0.002192 0.000300 NO Maximum Displacement 0.135588 0.001800 NO RMS Displacement 0.037463 0.001200 NO Predicted change in Energy=-1.175980D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.317010 0.127531 0.021958 2 1 0 -2.075367 0.313731 0.778367 3 1 0 -1.485226 0.676116 -0.901525 4 6 0 -0.658342 -1.087016 -0.012370 5 1 0 -0.784586 -1.823110 0.766163 6 1 0 -0.245786 -1.472245 -0.933372 7 6 0 1.390673 -0.816320 0.695253 8 1 0 1.809284 -1.796158 0.518675 9 1 0 0.942241 -0.707523 1.672894 10 6 0 1.729020 0.259579 -0.088059 11 1 0 2.466618 0.146058 -0.883898 12 6 0 0.992682 1.460400 -0.029378 13 1 0 1.203798 2.236885 -0.762864 14 6 0 -0.124714 1.560468 0.785500 15 1 0 -0.757350 2.441142 0.737794 16 1 0 -0.152328 1.079777 1.762281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087166 0.000000 3 H 1.087227 1.817038 0.000000 4 C 1.382080 2.143669 2.140786 0.000000 5 H 2.154604 2.496468 3.085160 1.078835 0.000000 6 H 2.149293 3.076870 2.480460 1.080208 1.817094 7 C 2.945459 3.646554 3.612182 2.184598 2.398000 8 H 3.704190 4.428271 4.356937 2.621845 2.605789 9 H 2.920123 3.308941 3.799301 2.354994 2.246915 10 C 3.050875 3.902177 3.341647 2.741996 3.374241 11 H 3.890599 4.839511 3.987273 3.470650 4.143749 12 C 2.667180 3.373459 2.741490 3.035704 3.817461 13 H 3.379318 4.102053 3.112246 3.883185 4.772332 14 C 2.014417 2.315049 2.340753 2.816119 3.447377 15 H 2.485646 2.502937 2.516444 3.608386 4.264434 16 H 2.300431 2.291941 3.005898 2.846125 3.133489 6 7 8 9 10 6 H 0.000000 7 C 2.400136 0.000000 8 H 2.537060 1.080045 0.000000 9 H 2.964596 1.081069 1.808069 0.000000 10 C 2.759280 1.373177 2.144907 2.157606 0.000000 11 H 3.158875 2.139521 2.484252 3.096695 1.091009 12 C 3.309292 2.422178 3.401820 2.756840 1.409826 13 H 3.985977 3.388671 4.274856 3.830257 2.154289 14 C 3.488055 2.820225 3.883103 2.658880 2.427292 15 H 4.285918 3.902163 4.958865 3.698258 3.409294 16 H 3.713232 2.667318 3.696685 2.097739 2.763322 11 12 13 14 15 11 H 0.000000 12 C 2.151787 0.000000 13 H 2.445592 1.088807 0.000000 14 C 3.391526 1.386583 2.149399 0.000000 15 H 4.276829 2.147794 2.477862 1.085399 0.000000 16 H 3.838356 2.160084 3.091009 1.089003 1.808021 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 -1.584940 0.194048 -0.253773 2 1 0 -2.312686 0.528065 0.481583 3 1 0 -1.631718 0.746949 -1.188746 4 6 0 -1.156492 -1.119945 -0.255026 5 1 0 -1.430164 -1.806693 0.530700 6 1 0 -0.801352 -1.590220 -1.160325 7 6 0 0.892430 -1.210997 0.497369 8 1 0 1.130311 -2.253420 0.344839 9 1 0 0.450781 -1.005034 1.462374 10 6 0 1.436276 -0.228508 -0.292923 11 1 0 2.157595 -0.488028 -1.069228 12 6 0 0.928465 1.086468 -0.268985 13 1 0 1.291959 1.798427 -1.008233 14 6 0 -0.169122 1.401734 0.517477 15 1 0 -0.630712 2.381197 0.442117 16 1 0 -0.303715 0.951959 1.500084 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4358904 3.8758211 2.4681639 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 144.2224146722 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\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\ex1_tsopafterfreezemint_dielsalder_pm6_+pop test2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997698 0.007093 0.004119 0.067310 Ang= 7.78 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) = 0.113263866786 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 1.0054 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 -0.003305069 0.005976183 0.000648351 2 1 0.000215889 -0.000081732 -0.000109240 3 1 -0.000136146 -0.000232956 0.000048130 4 6 0.009337623 -0.002367804 0.002043319 5 1 -0.001777447 -0.000973937 0.000091951 6 1 -0.000599052 -0.000646518 -0.000907754 7 6 -0.007850896 -0.006329938 -0.000507489 8 1 0.001456318 -0.000118117 0.000656199 9 1 0.000490327 0.000604486 0.001763187 10 6 0.001043386 0.007180832 -0.003454076 11 1 0.000313499 0.000264593 0.000354633 12 6 0.002855351 -0.002148804 -0.001697251 13 1 0.000042623 0.000012597 0.000073006 14 6 -0.002572240 -0.000691324 0.001712161 15 1 0.000025873 -0.000521905 -0.000479478 16 1 0.000459962 0.000074344 -0.000235649 ------------------------------------------------------------------- Cartesian Forces: Max 0.009337623 RMS 0.002698259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006564049 RMS 0.001411666 Search for a saddle point. Step number 3 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.06835 0.00344 0.00826 0.00904 0.01310 Eigenvalues --- 0.01833 0.02078 0.02161 0.02423 0.02755 Eigenvalues --- 0.03099 0.03180 0.03383 0.03737 0.04317 Eigenvalues --- 0.05088 0.05386 0.05837 0.06246 0.08344 Eigenvalues --- 0.08708 0.09558 0.09906 0.10640 0.10840 Eigenvalues --- 0.11314 0.13588 0.13861 0.24791 0.25845 Eigenvalues --- 0.25934 0.26340 0.26973 0.27465 0.27684 Eigenvalues --- 0.27740 0.27871 0.28192 0.41062 0.64848 Eigenvalues --- 0.66158 0.70661 Eigenvectors required to have negative eigenvalues: R4 A14 D20 D24 D3 1 -0.49022 -0.31553 0.29158 -0.25984 0.25541 D17 D23 D2 D5 D31 1 0.23737 -0.22882 -0.21673 0.19022 0.16908 RFO step: Lambda0=8.225315325D-04 Lambda=-9.35960935D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02050321 RMS(Int)= 0.00053088 Iteration 2 RMS(Cart)= 0.00041916 RMS(Int)= 0.00033282 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00033282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05445 -0.00024 0.00000 -0.00667 -0.00667 2.04778 R2 2.05456 -0.00014 0.00000 -0.00542 -0.00542 2.04914 R3 2.61175 0.00594 0.00000 -0.00506 -0.00508 2.60668 R4 3.80670 -0.00205 0.00000 0.13828 0.13816 3.94486 R5 2.03870 0.00103 0.00000 0.00522 0.00513 2.04383 R6 2.04130 0.00078 0.00000 0.00313 0.00313 2.04443 R7 4.24605 -0.00242 0.00000 -0.03507 -0.03495 4.21111 R8 2.04099 0.00056 0.00000 0.00097 0.00097 2.04196 R9 2.04292 0.00104 0.00000 0.00860 0.00867 2.05159 R10 2.59493 0.00656 0.00000 0.00478 0.00489 2.59982 R11 2.06171 -0.00007 0.00000 -0.00160 -0.00160 2.06011 R12 2.66418 -0.00273 0.00000 0.00775 0.00775 2.67194 R13 2.05755 -0.00003 0.00000 0.00076 0.00076 2.05831 R14 2.62026 0.00199 0.00000 -0.01097 -0.01107 2.60919 R15 2.05111 -0.00042 0.00000 -0.00588 -0.00588 2.04522 R16 2.05792 -0.00026 0.00000 -0.00509 -0.00509 2.05283 A1 1.97864 -0.00001 0.00000 0.01109 0.00980 1.98844 A2 2.09466 -0.00038 0.00000 0.01693 0.01584 2.11050 A3 1.59812 0.00093 0.00000 -0.03222 -0.03200 1.56611 A4 2.08984 0.00041 0.00000 0.01237 0.01130 2.10114 A5 1.62543 -0.00035 0.00000 -0.02620 -0.02591 1.59952 A6 1.93099 -0.00058 0.00000 -0.02038 -0.02040 1.91058 A7 2.12457 -0.00146 0.00000 -0.00888 -0.00910 2.11548 A8 2.11366 0.00052 0.00000 0.00129 0.00119 2.11485 A9 2.00055 0.00037 0.00000 -0.00035 -0.00040 2.00015 A10 1.43288 -0.00168 0.00000 -0.01989 -0.01998 1.41290 A11 1.98223 0.00038 0.00000 0.00137 0.00102 1.98325 A12 2.12005 -0.00001 0.00000 -0.00185 -0.00222 2.11783 A13 2.14030 -0.00102 0.00000 -0.01053 -0.01059 2.12972 A14 1.47453 -0.00331 0.00000 0.02618 0.02629 1.50082 A15 2.09574 0.00016 0.00000 0.00150 0.00143 2.09717 A16 2.11171 -0.00014 0.00000 0.00020 0.00032 2.11203 A17 2.06246 0.00002 0.00000 -0.00087 -0.00093 2.06153 A18 2.06931 0.00001 0.00000 -0.00553 -0.00551 2.06379 A19 2.10229 -0.00019 0.00000 0.00404 0.00391 2.10621 A20 2.09519 0.00015 0.00000 0.00321 0.00327 2.09846 A21 1.77510 -0.00155 0.00000 -0.01960 -0.01967 1.75542 A22 1.78803 0.00057 0.00000 -0.02326 -0.02298 1.76504 A23 1.58178 0.00054 0.00000 -0.03084 -0.03082 1.55096 A24 2.09721 -0.00008 0.00000 0.01393 0.01312 2.11033 A25 2.11263 0.00028 0.00000 0.00627 0.00520 2.11782 A26 1.96361 0.00010 0.00000 0.01582 0.01477 1.97838 D1 -0.13345 0.00152 0.00000 0.06737 0.06766 -0.06579 D2 2.67542 -0.00044 0.00000 0.03844 0.03878 2.71421 D3 -2.73478 0.00147 0.00000 -0.01974 -0.02011 -2.75489 D4 0.07409 -0.00049 0.00000 -0.04867 -0.04899 0.02510 D5 1.69135 0.00210 0.00000 0.02128 0.02110 1.71245 D6 -1.78296 0.00014 0.00000 -0.00765 -0.00778 -1.79074 D7 3.09648 0.00047 0.00000 0.00706 0.00708 3.10356 D8 -1.00796 -0.00004 0.00000 0.00487 0.00488 -1.00308 D9 0.96830 0.00026 0.00000 0.01112 0.01111 0.97941 D10 -1.20563 0.00051 0.00000 0.01448 0.01449 -1.19114 D11 0.97311 0.00001 0.00000 0.01229 0.01229 0.98540 D12 2.94938 0.00031 0.00000 0.01854 0.01852 2.96790 D13 0.94927 0.00061 0.00000 0.00907 0.00903 0.95830 D14 3.12801 0.00011 0.00000 0.00688 0.00682 3.13483 D15 -1.17891 0.00041 0.00000 0.01313 0.01305 -1.16585 D16 -1.56157 -0.00061 0.00000 -0.02300 -0.02305 -1.58462 D17 1.89272 0.00117 0.00000 0.00377 0.00363 1.89635 D18 -0.85673 0.00126 0.00000 -0.00271 -0.00291 -0.85964 D19 -1.37208 -0.00021 0.00000 -0.02682 -0.02671 -1.39879 D20 2.06824 0.00209 0.00000 0.01269 0.01280 2.08104 D21 -0.04484 0.00110 0.00000 0.04094 0.04095 -0.00389 D22 2.91923 0.00139 0.00000 0.04634 0.04633 2.96555 D23 2.77496 -0.00134 0.00000 -0.00126 -0.00118 2.77378 D24 -0.54415 -0.00104 0.00000 0.00413 0.00419 -0.53996 D25 -2.99313 0.00014 0.00000 0.03999 0.04008 -2.95305 D26 -0.04499 -0.00004 0.00000 0.05035 0.05040 0.00541 D27 -0.02577 0.00045 0.00000 0.04551 0.04558 0.01981 D28 2.92238 0.00026 0.00000 0.05587 0.05590 2.97827 D29 -1.05635 0.00038 0.00000 -0.01902 -0.01896 -1.07531 D30 -3.01150 0.00081 0.00000 0.01746 0.01774 -2.99377 D31 0.65269 0.00012 0.00000 -0.06677 -0.06697 0.58572 D32 1.88893 0.00018 0.00000 -0.00948 -0.00941 1.87952 D33 -0.06623 0.00061 0.00000 0.02700 0.02729 -0.03894 D34 -2.68522 -0.00008 0.00000 -0.05722 -0.05742 -2.74263 Item Value Threshold Converged? Maximum Force 0.006564 0.000450 NO RMS Force 0.001412 0.000300 NO Maximum Displacement 0.066283 0.001800 NO RMS Displacement 0.020484 0.001200 NO Predicted change in Energy=-7.555608D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.341208 0.104704 0.012948 2 1 0 -2.074506 0.316830 0.782070 3 1 0 -1.486578 0.669624 -0.901145 4 6 0 -0.665426 -1.097597 -0.009853 5 1 0 -0.804484 -1.833499 0.770442 6 1 0 -0.249036 -1.488599 -0.928640 7 6 0 1.379785 -0.820218 0.678587 8 1 0 1.834495 -1.788478 0.525889 9 1 0 0.907165 -0.709653 1.649697 10 6 0 1.734095 0.265711 -0.088196 11 1 0 2.490039 0.163055 -0.866955 12 6 0 0.994875 1.469684 -0.031673 13 1 0 1.198573 2.235229 -0.779220 14 6 0 -0.099630 1.585818 0.801975 15 1 0 -0.748010 2.450895 0.751080 16 1 0 -0.136543 1.075811 1.760414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083638 0.000000 3 H 1.084359 1.817508 0.000000 4 C 1.379394 2.147848 2.142840 0.000000 5 H 2.149070 2.497400 3.086273 1.081550 0.000000 6 H 2.148963 3.085197 2.488009 1.081865 1.820538 7 C 2.949977 3.638092 3.596001 2.175725 2.409607 8 H 3.732605 4.447273 4.371295 2.648385 2.650668 9 H 2.897811 3.270597 3.760213 2.318976 2.228421 10 C 3.081176 3.907098 3.346157 2.760878 3.404163 11 H 3.931424 4.855719 4.008898 3.504402 4.185831 12 C 2.706002 3.378217 2.748397 3.057451 3.846050 13 H 3.408395 4.102551 3.110630 3.895400 4.792518 14 C 2.087530 2.347523 2.379843 2.860054 3.491353 15 H 2.530086 2.512924 2.539342 3.630101 4.284810 16 H 2.334074 2.299763 3.011889 2.852588 3.144880 6 7 8 9 10 6 H 0.000000 7 C 2.383898 0.000000 8 H 2.558649 1.080558 0.000000 9 H 2.931105 1.085656 1.812940 0.000000 10 C 2.777905 1.375767 2.146363 2.157642 0.000000 11 H 3.199110 2.142007 2.485606 3.098492 1.090164 12 C 3.332161 2.428225 3.410492 2.753944 1.413927 13 H 3.998098 3.390250 4.277607 3.828431 2.154831 14 C 3.531203 2.827173 3.899095 2.646027 2.428505 15 H 4.311617 3.902941 4.969137 3.679155 3.411782 16 H 3.717507 2.657917 3.689606 2.071102 2.751891 11 12 13 14 15 11 H 0.000000 12 C 2.154180 0.000000 13 H 2.443253 1.089210 0.000000 14 C 3.393520 1.380724 2.146449 0.000000 15 H 4.282197 2.147819 2.485461 1.082286 0.000000 16 H 3.825589 2.155648 3.094596 1.086312 1.812044 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 -1.579400 0.364928 -0.263292 2 1 0 -2.230053 0.806114 0.482547 3 1 0 -1.533933 0.922270 -1.192344 4 6 0 -1.291333 -0.983913 -0.243992 5 1 0 -1.656769 -1.623722 0.547748 6 1 0 -0.993721 -1.505896 -1.143655 7 6 0 0.731260 -1.307246 0.489731 8 1 0 0.880184 -2.370633 0.368759 9 1 0 0.295662 -1.034834 1.446128 10 6 0 1.406004 -0.396829 -0.290395 11 1 0 2.110993 -0.740504 -1.047583 12 6 0 1.057275 0.973359 -0.277622 13 1 0 1.492646 1.623177 -1.035623 14 6 0 0.032119 1.431882 0.525629 15 1 0 -0.328735 2.448673 0.440399 16 1 0 -0.171822 0.982269 1.493271 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4082312 3.8196621 2.4365727 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 143.8905855013 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\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\ex1_tsopafterfreezemint_dielsalder_pm6_+pop test2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998187 0.002495 -0.000882 0.060124 Ang= 6.90 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) = 0.112917446167 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 1.0054 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 -0.001278508 -0.006573300 -0.001946374 2 1 0.000424132 0.000175891 0.000389252 3 1 0.000441556 0.000459270 0.000268681 4 6 -0.004459440 0.001722083 -0.001560814 5 1 0.000259404 -0.000024161 -0.000184180 6 1 0.000051658 0.000008904 0.000042306 7 6 0.003567836 0.003650212 0.001202168 8 1 -0.000618302 -0.000125524 -0.000266861 9 1 0.000640582 -0.000270148 -0.000189501 10 6 0.000006745 -0.003958004 0.000993717 11 1 -0.000267661 -0.000128167 -0.000272891 12 6 -0.003755468 0.001430457 0.002056056 13 1 0.000044373 0.000090408 0.000089281 14 6 0.005612144 0.003853249 -0.000243433 15 1 0.000013542 0.000177491 -0.000068416 16 1 -0.000682593 -0.000488661 -0.000308989 ------------------------------------------------------------------- Cartesian Forces: Max 0.006573300 RMS 0.001978026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004650961 RMS 0.001013278 Search for a saddle point. Step number 4 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.09015 0.00333 0.00730 0.00996 0.01221 Eigenvalues --- 0.01896 0.02078 0.02290 0.02599 0.02753 Eigenvalues --- 0.03117 0.03272 0.03516 0.03770 0.04329 Eigenvalues --- 0.05101 0.05397 0.05869 0.06347 0.08424 Eigenvalues --- 0.08684 0.09574 0.09901 0.10714 0.10855 Eigenvalues --- 0.11321 0.13700 0.13980 0.24799 0.25845 Eigenvalues --- 0.25935 0.26344 0.26973 0.27465 0.27685 Eigenvalues --- 0.27743 0.27873 0.28194 0.41155 0.64852 Eigenvalues --- 0.66159 0.70718 Eigenvectors required to have negative eigenvalues: R4 A14 D3 D20 D2 1 0.60430 0.27512 -0.24011 -0.22409 0.21267 D31 D24 D23 D17 D34 1 -0.21081 0.20971 0.18127 -0.17195 -0.17062 RFO step: Lambda0=4.844643741D-04 Lambda=-4.77852694D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03141485 RMS(Int)= 0.00057826 Iteration 2 RMS(Cart)= 0.00080129 RMS(Int)= 0.00022007 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00022007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04778 0.00002 0.00000 -0.00078 -0.00078 2.04699 R2 2.04914 -0.00005 0.00000 -0.00107 -0.00107 2.04807 R3 2.60668 -0.00326 0.00000 0.00526 0.00509 2.61177 R4 3.94486 0.00465 0.00000 0.01160 0.01138 3.95624 R5 2.04383 -0.00014 0.00000 0.00071 0.00044 2.04428 R6 2.04443 -0.00002 0.00000 0.00122 0.00122 2.04565 R7 4.21111 0.00239 0.00000 0.07287 0.07306 4.28416 R8 2.04196 -0.00011 0.00000 0.00212 0.00212 2.04408 R9 2.05159 -0.00073 0.00000 -0.00343 -0.00333 2.04826 R10 2.59982 -0.00256 0.00000 0.00721 0.00751 2.60733 R11 2.06011 0.00002 0.00000 -0.00073 -0.00073 2.05938 R12 2.67194 0.00211 0.00000 -0.00581 -0.00563 2.66630 R13 2.05831 0.00001 0.00000 0.00013 0.00013 2.05844 R14 2.60919 -0.00335 0.00000 0.00135 0.00124 2.61043 R15 2.04522 0.00014 0.00000 -0.00049 -0.00049 2.04473 R16 2.05283 -0.00002 0.00000 -0.00048 -0.00048 2.05236 A1 1.98844 0.00006 0.00000 0.00352 0.00349 1.99193 A2 2.11050 0.00034 0.00000 -0.00226 -0.00208 2.10842 A3 1.56611 -0.00086 0.00000 -0.00139 -0.00134 1.56477 A4 2.10114 -0.00014 0.00000 0.00024 0.00012 2.10126 A5 1.59952 -0.00011 0.00000 -0.01243 -0.01227 1.58725 A6 1.91058 0.00033 0.00000 0.00997 0.00971 1.92029 A7 2.11548 0.00070 0.00000 -0.00477 -0.00463 2.11085 A8 2.11485 -0.00017 0.00000 -0.00576 -0.00626 2.10859 A9 2.00015 -0.00023 0.00000 -0.00247 -0.00293 1.99722 A10 1.41290 0.00158 0.00000 -0.00464 -0.00452 1.40838 A11 1.98325 -0.00057 0.00000 -0.00608 -0.00601 1.97724 A12 2.11783 -0.00017 0.00000 -0.00637 -0.00648 2.11135 A13 2.12972 0.00119 0.00000 0.00307 0.00265 2.13237 A14 1.50082 0.00123 0.00000 -0.08417 -0.08371 1.41712 A15 2.09717 -0.00005 0.00000 -0.00045 -0.00051 2.09666 A16 2.11203 0.00012 0.00000 -0.00506 -0.00498 2.10705 A17 2.06153 -0.00007 0.00000 0.00393 0.00389 2.06542 A18 2.06379 0.00011 0.00000 0.00410 0.00428 2.06808 A19 2.10621 0.00002 0.00000 -0.00449 -0.00481 2.10140 A20 2.09846 -0.00010 0.00000 -0.00013 0.00001 2.09847 A21 1.75542 0.00063 0.00000 -0.01035 -0.01074 1.74469 A22 1.76504 -0.00024 0.00000 0.01765 0.01768 1.78272 A23 1.55096 -0.00071 0.00000 -0.01373 -0.01345 1.53751 A24 2.11033 0.00014 0.00000 0.00031 0.00058 2.11091 A25 2.11782 -0.00010 0.00000 0.00247 0.00216 2.11999 A26 1.97838 0.00005 0.00000 0.00003 0.00008 1.97846 D1 -0.06579 -0.00043 0.00000 0.02803 0.02797 -0.03782 D2 2.71421 0.00050 0.00000 -0.01554 -0.01550 2.69870 D3 -2.75489 -0.00110 0.00000 0.02329 0.02314 -2.73175 D4 0.02510 -0.00018 0.00000 -0.02028 -0.02033 0.00477 D5 1.71245 -0.00112 0.00000 0.03202 0.03192 1.74437 D6 -1.79074 -0.00020 0.00000 -0.01156 -0.01155 -1.80229 D7 3.10356 -0.00044 0.00000 -0.03286 -0.03297 3.07060 D8 -1.00308 -0.00014 0.00000 -0.02992 -0.02995 -1.03304 D9 0.97941 -0.00025 0.00000 -0.03158 -0.03167 0.94775 D10 -1.19114 -0.00040 0.00000 -0.02947 -0.02956 -1.22070 D11 0.98540 -0.00010 0.00000 -0.02653 -0.02654 0.95886 D12 2.96790 -0.00021 0.00000 -0.02819 -0.02826 2.93964 D13 0.95830 -0.00052 0.00000 -0.03205 -0.03233 0.92596 D14 3.13483 -0.00022 0.00000 -0.02911 -0.02932 3.10552 D15 -1.16585 -0.00033 0.00000 -0.03077 -0.03103 -1.19689 D16 -1.58462 0.00081 0.00000 0.01761 0.01745 -1.56717 D17 1.89635 -0.00005 0.00000 0.05912 0.05895 1.95531 D18 -0.85964 -0.00025 0.00000 0.00013 0.00086 -0.85879 D19 -1.39879 0.00009 0.00000 0.01627 0.01673 -1.38207 D20 2.08104 -0.00123 0.00000 0.04691 0.04746 2.12850 D21 -0.00389 -0.00057 0.00000 0.00479 0.00488 0.00099 D22 2.96555 -0.00064 0.00000 -0.00562 -0.00529 2.96026 D23 2.77378 0.00081 0.00000 -0.02791 -0.02789 2.74589 D24 -0.53996 0.00075 0.00000 -0.03832 -0.03806 -0.57802 D25 -2.95305 -0.00027 0.00000 -0.02289 -0.02308 -2.97613 D26 0.00541 -0.00008 0.00000 -0.02608 -0.02619 -0.02078 D27 0.01981 -0.00033 0.00000 -0.03349 -0.03347 -0.01366 D28 2.97827 -0.00014 0.00000 -0.03668 -0.03658 2.94169 D29 -1.07531 -0.00012 0.00000 0.03277 0.03255 -1.04276 D30 -2.99377 -0.00032 0.00000 0.01809 0.01801 -2.97576 D31 0.58572 -0.00058 0.00000 0.01045 0.01025 0.59598 D32 1.87952 0.00010 0.00000 0.02994 0.02982 1.90934 D33 -0.03894 -0.00010 0.00000 0.01526 0.01528 -0.02366 D34 -2.74263 -0.00037 0.00000 0.00762 0.00752 -2.73511 Item Value Threshold Converged? Maximum Force 0.004651 0.000450 NO RMS Force 0.001013 0.000300 NO Maximum Displacement 0.109907 0.001800 NO RMS Displacement 0.031849 0.001200 NO Predicted change in Energy=-3.777624D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.322465 0.093556 0.019116 2 1 0 -2.046979 0.284935 0.801309 3 1 0 -1.484475 0.668527 -0.885188 4 6 0 -0.629432 -1.101336 -0.026744 5 1 0 -0.770057 -1.855543 0.735918 6 1 0 -0.235259 -1.478211 -0.961852 7 6 0 1.344614 -0.812103 0.696187 8 1 0 1.776334 -1.791280 0.538517 9 1 0 0.922467 -0.684289 1.686277 10 6 0 1.711360 0.260590 -0.090263 11 1 0 2.445189 0.130381 -0.885345 12 6 0 0.996786 1.475751 -0.030763 13 1 0 1.213776 2.243038 -0.772864 14 6 0 -0.099218 1.602222 0.800493 15 1 0 -0.743409 2.469735 0.743790 16 1 0 -0.145627 1.093345 1.758835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083222 0.000000 3 H 1.083792 1.818743 0.000000 4 C 1.382087 2.148687 2.144864 0.000000 5 H 2.148941 2.493281 3.083717 1.081785 0.000000 6 H 2.148201 3.082166 2.484936 1.082513 1.819564 7 C 2.896887 3.566152 3.563251 2.122061 2.358427 8 H 3.664006 4.358606 4.325560 2.565786 2.554839 9 H 2.902445 3.246563 3.773052 2.348779 2.267081 10 C 3.040389 3.862720 3.318386 2.708909 3.364228 11 H 3.874871 4.800860 3.966341 3.421639 4.112200 12 C 2.700347 3.372668 2.745598 3.047290 3.847993 13 H 3.417605 4.116395 3.126062 3.890880 4.796914 14 C 2.093551 2.351386 2.373235 2.876573 3.522831 15 H 2.550821 2.544790 2.539114 3.655033 4.325368 16 H 2.326187 2.277174 2.993968 2.870363 3.183114 6 7 8 9 10 6 H 0.000000 7 C 2.385119 0.000000 8 H 2.528957 1.081679 0.000000 9 H 2.997204 1.083892 1.808832 0.000000 10 C 2.751804 1.379739 2.147034 2.161307 0.000000 11 H 3.127014 2.144945 2.483451 3.097679 1.089777 12 C 3.333279 2.425637 3.406650 2.760348 1.410947 13 H 3.997888 3.392509 4.279242 3.834251 2.154909 14 C 3.551540 2.815048 3.886153 2.656424 2.423142 15 H 4.330556 3.890061 4.954543 3.689349 3.406151 16 H 3.744739 2.642115 3.674802 2.075108 2.749735 11 12 13 14 15 11 H 0.000000 12 C 2.153648 0.000000 13 H 2.447927 1.089279 0.000000 14 C 3.388565 1.381378 2.147103 0.000000 15 H 4.277127 2.148538 2.486404 1.082024 0.000000 16 H 3.825090 2.157313 3.095039 1.086061 1.811659 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 -1.475552 0.627165 -0.257101 2 1 0 -2.034975 1.161877 0.500856 3 1 0 -1.340795 1.178981 -1.180110 4 6 0 -1.420347 -0.753815 -0.253605 5 1 0 -1.904911 -1.327894 0.524783 6 1 0 -1.238033 -1.303799 -1.167997 7 6 0 0.452572 -1.393398 0.512068 8 1 0 0.378646 -2.465782 0.391417 9 1 0 0.128631 -1.048557 1.487245 10 6 0 1.286059 -0.644134 -0.292656 11 1 0 1.882421 -1.129582 -1.064866 12 6 0 1.221130 0.765290 -0.283611 13 1 0 1.779109 1.316036 -1.039829 14 6 0 0.302414 1.417641 0.515517 15 1 0 0.138575 2.482862 0.419408 16 1 0 0.013677 1.023364 1.485416 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3986156 3.8897118 2.4710884 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 144.1732286118 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\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\ex1_tsopafterfreezemint_dielsalder_pm6_+pop test2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995818 0.003678 0.000336 0.091283 Ang= 10.48 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) = 0.112914453894 A.U. after 15 cycles NFock= 14 Conv=0.20D-08 -V/T= 1.0054 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 -0.000638432 0.001988857 0.000312624 2 1 -0.000228217 -0.000149377 -0.000010775 3 1 -0.000282362 -0.000008093 -0.000106470 4 6 0.002817408 -0.000504282 0.001670429 5 1 -0.001017532 -0.000772560 -0.000236384 6 1 -0.000107937 -0.000079846 -0.000177377 7 6 -0.001788856 -0.001510131 -0.001920481 8 1 0.000652580 -0.000008800 0.000244912 9 1 -0.000156790 0.000495209 0.000387681 10 6 0.000339642 0.002044715 0.000013708 11 1 0.000188404 0.000083181 0.000218582 12 6 0.001075179 -0.001278222 -0.000681250 13 1 0.000049710 0.000014904 0.000100737 14 6 -0.000906221 -0.000709963 -0.000053415 15 1 0.000031430 0.000101018 -0.000058004 16 1 -0.000028007 0.000293390 0.000295483 ------------------------------------------------------------------- Cartesian Forces: Max 0.002817408 RMS 0.000873112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001918168 RMS 0.000484830 Search for a saddle point. Step number 5 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.09542 0.00054 0.00464 0.01033 0.01212 Eigenvalues --- 0.01896 0.02085 0.02331 0.02673 0.02773 Eigenvalues --- 0.03117 0.03368 0.03590 0.03790 0.04332 Eigenvalues --- 0.05107 0.05422 0.05871 0.06443 0.08353 Eigenvalues --- 0.08649 0.09576 0.09898 0.10682 0.10853 Eigenvalues --- 0.11320 0.13688 0.13939 0.24787 0.25845 Eigenvalues --- 0.25934 0.26326 0.26964 0.27462 0.27686 Eigenvalues --- 0.27742 0.27870 0.28192 0.41098 0.64840 Eigenvalues --- 0.66148 0.70657 Eigenvectors required to have negative eigenvalues: R4 A14 D20 D3 D24 1 0.56010 0.29908 -0.25578 -0.24635 0.22475 D2 D17 D23 D31 D5 1 0.20887 -0.19697 0.19670 -0.19486 -0.16920 RFO step: Lambda0=4.101980250D-05 Lambda=-7.08331553D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.881 Iteration 1 RMS(Cart)= 0.06650456 RMS(Int)= 0.00288900 Iteration 2 RMS(Cart)= 0.00332974 RMS(Int)= 0.00090187 Iteration 3 RMS(Cart)= 0.00000953 RMS(Int)= 0.00090182 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00090182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04699 0.00012 0.00000 -0.00581 -0.00581 2.04119 R2 2.04807 0.00013 0.00000 -0.00645 -0.00645 2.04162 R3 2.61177 0.00192 0.00000 -0.00147 -0.00159 2.61017 R4 3.95624 -0.00077 0.00000 0.18465 0.18435 4.14059 R5 2.04428 0.00006 0.00000 0.00677 0.00675 2.05102 R6 2.04565 0.00014 0.00000 0.00715 0.00715 2.05280 R7 4.28416 -0.00049 0.00000 0.12869 0.12898 4.41314 R8 2.04408 0.00023 0.00000 0.00250 0.00250 2.04658 R9 2.04826 0.00103 0.00000 0.01122 0.01102 2.05928 R10 2.60733 0.00072 0.00000 0.00638 0.00644 2.61377 R11 2.05938 -0.00004 0.00000 -0.00182 -0.00182 2.05756 R12 2.66630 -0.00124 0.00000 -0.00020 -0.00008 2.66623 R13 2.05844 -0.00005 0.00000 0.00410 0.00410 2.06254 R14 2.61043 0.00104 0.00000 -0.01098 -0.01090 2.59953 R15 2.04473 0.00007 0.00000 -0.00307 -0.00307 2.04166 R16 2.05236 0.00012 0.00000 -0.00653 -0.00653 2.04582 A1 1.99193 -0.00005 0.00000 0.01211 0.01052 2.00245 A2 2.10842 -0.00017 0.00000 0.00205 0.00137 2.10979 A3 1.56477 0.00047 0.00000 0.00501 0.00575 1.57052 A4 2.10126 0.00013 0.00000 0.02481 0.02256 2.12382 A5 1.58725 -0.00004 0.00000 -0.09312 -0.09194 1.49532 A6 1.92029 -0.00022 0.00000 -0.00455 -0.00607 1.91421 A7 2.11085 0.00007 0.00000 -0.00908 -0.01087 2.09998 A8 2.10859 -0.00022 0.00000 -0.01893 -0.02151 2.08709 A9 1.99722 -0.00007 0.00000 -0.01624 -0.01919 1.97803 A10 1.40838 -0.00129 0.00000 -0.13063 -0.13186 1.27652 A11 1.97724 0.00046 0.00000 0.00691 0.00489 1.98212 A12 2.11135 0.00014 0.00000 -0.00183 -0.00344 2.10791 A13 2.13237 -0.00096 0.00000 -0.03967 -0.04109 2.09128 A14 1.41712 0.00066 0.00000 -0.01134 -0.01179 1.40533 A15 2.09666 -0.00003 0.00000 0.00161 0.00168 2.09834 A16 2.10705 -0.00007 0.00000 -0.00710 -0.00755 2.09951 A17 2.06542 0.00009 0.00000 0.00353 0.00373 2.06915 A18 2.06808 -0.00036 0.00000 -0.01338 -0.01348 2.05460 A19 2.10140 0.00058 0.00000 0.02739 0.02695 2.12834 A20 2.09847 -0.00020 0.00000 -0.00930 -0.00917 2.08930 A21 1.74469 0.00030 0.00000 0.00271 0.00274 1.74742 A22 1.78272 0.00015 0.00000 -0.00523 -0.00445 1.77826 A23 1.53751 -0.00018 0.00000 -0.07428 -0.07447 1.46304 A24 2.11091 -0.00027 0.00000 -0.00229 -0.00283 2.10808 A25 2.11999 0.00020 0.00000 0.02319 0.02192 2.14191 A26 1.97846 -0.00004 0.00000 0.00977 0.00842 1.98687 D1 -0.03782 0.00034 0.00000 0.20064 0.20045 0.16263 D2 2.69870 -0.00031 0.00000 0.06814 0.06914 2.76785 D3 -2.73175 0.00057 0.00000 0.09638 0.09492 -2.63684 D4 0.00477 -0.00008 0.00000 -0.03611 -0.03639 -0.03162 D5 1.74437 0.00070 0.00000 0.20488 0.20423 1.94860 D6 -1.80229 0.00006 0.00000 0.07239 0.07292 -1.72937 D7 3.07060 0.00016 0.00000 -0.09727 -0.09733 2.97327 D8 -1.03304 0.00003 0.00000 -0.10062 -0.10098 -1.13401 D9 0.94775 -0.00004 0.00000 -0.10725 -0.10743 0.84032 D10 -1.22070 0.00012 0.00000 -0.08516 -0.08543 -1.30613 D11 0.95886 -0.00001 0.00000 -0.08850 -0.08908 0.86978 D12 2.93964 -0.00008 0.00000 -0.09514 -0.09553 2.84411 D13 0.92596 0.00019 0.00000 -0.10062 -0.09988 0.82608 D14 3.10552 0.00006 0.00000 -0.10396 -0.10353 3.00199 D15 -1.19689 -0.00001 0.00000 -0.11060 -0.10998 -1.30687 D16 -1.56717 -0.00072 0.00000 -0.04186 -0.04088 -1.60805 D17 1.95531 -0.00008 0.00000 0.08344 0.08345 2.03876 D18 -0.85879 0.00011 0.00000 -0.05959 -0.05890 -0.91769 D19 -1.38207 -0.00014 0.00000 -0.01069 -0.01109 -1.39316 D20 2.12850 0.00083 0.00000 0.08702 0.08575 2.21425 D21 0.00099 0.00060 0.00000 0.07423 0.07395 0.07494 D22 2.96026 0.00053 0.00000 0.06198 0.06114 3.02140 D23 2.74589 -0.00041 0.00000 -0.02991 -0.02905 2.71684 D24 -0.57802 -0.00047 0.00000 -0.04217 -0.04186 -0.61988 D25 -2.97613 0.00039 0.00000 0.05354 0.05447 -2.92165 D26 -0.02078 0.00050 0.00000 0.08096 0.08171 0.06093 D27 -0.01366 0.00031 0.00000 0.04133 0.04170 0.02804 D28 2.94169 0.00042 0.00000 0.06874 0.06893 3.01062 D29 -1.04276 0.00029 0.00000 0.03477 0.03602 -1.00674 D30 -2.97576 0.00001 0.00000 0.04028 0.04077 -2.93499 D31 0.59598 0.00032 0.00000 -0.04706 -0.04709 0.54889 D32 1.90934 0.00039 0.00000 0.06233 0.06343 1.97277 D33 -0.02366 0.00011 0.00000 0.06783 0.06818 0.04452 D34 -2.73511 0.00041 0.00000 -0.01951 -0.01968 -2.75479 Item Value Threshold Converged? Maximum Force 0.001918 0.000450 NO RMS Force 0.000485 0.000300 NO Maximum Displacement 0.191831 0.001800 NO RMS Displacement 0.067617 0.001200 NO Predicted change in Energy=-4.530599D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.353522 0.036090 0.069285 2 1 0 -2.026169 0.203953 0.897590 3 1 0 -1.531108 0.664162 -0.791649 4 6 0 -0.619255 -1.130206 -0.022579 5 1 0 -0.817523 -1.957056 0.651963 6 1 0 -0.231709 -1.445328 -0.987227 7 6 0 1.304794 -0.817486 0.660806 8 1 0 1.778320 -1.785170 0.550120 9 1 0 0.855204 -0.662008 1.641212 10 6 0 1.734216 0.269323 -0.079154 11 1 0 2.509488 0.146787 -0.833777 12 6 0 1.021145 1.486018 -0.036267 13 1 0 1.263532 2.243154 -0.784097 14 6 0 -0.069689 1.661852 0.783163 15 1 0 -0.714444 2.521185 0.668719 16 1 0 -0.169675 1.164046 1.739313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080149 0.000000 3 H 1.080378 1.819452 0.000000 4 C 1.381243 2.146182 2.154692 0.000000 5 H 2.144630 2.488196 3.076361 1.085356 0.000000 6 H 2.137587 3.081031 2.485284 1.086296 1.814383 7 C 2.853968 3.492094 3.513865 2.065618 2.408927 8 H 3.654672 4.307143 4.330344 2.550555 2.603521 9 H 2.799423 3.099221 3.656777 2.271880 2.335333 10 C 3.100090 3.885717 3.365396 2.738742 3.464487 11 H 3.968705 4.855212 4.073802 3.475311 4.207443 12 C 2.784327 3.435389 2.785685 3.087997 3.963473 13 H 3.528224 4.220017 3.209873 3.937557 4.902532 14 C 2.191107 2.442616 2.368789 2.957504 3.697696 15 H 2.635041 2.672558 2.499630 3.717474 4.479458 16 H 2.337258 2.253185 2.917044 2.927452 3.367983 6 7 8 9 10 6 H 0.000000 7 C 2.339026 0.000000 8 H 2.553261 1.083001 0.000000 9 H 2.950197 1.089725 1.817724 0.000000 10 C 2.762152 1.383147 2.149156 2.144691 0.000000 11 H 3.173726 2.148229 2.486410 3.084863 1.088815 12 C 3.326673 2.423323 3.408494 2.730474 1.410906 13 H 3.985211 3.384814 4.274639 3.806419 2.148139 14 C 3.579818 2.837479 3.918087 2.644238 2.436555 15 H 4.325323 3.901808 4.977211 3.679980 3.409712 16 H 3.774480 2.695126 3.729174 2.096300 2.780675 11 12 13 14 15 11 H 0.000000 12 C 2.155163 0.000000 13 H 2.439186 1.091447 0.000000 14 C 3.400305 1.375610 2.138152 0.000000 15 H 4.276563 2.140291 2.469891 1.080398 0.000000 16 H 3.851431 2.162037 3.096152 1.082603 1.812394 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 -1.362279 0.909932 -0.239727 2 1 0 -1.776641 1.518912 0.550317 3 1 0 -1.077978 1.454566 -1.128413 4 6 0 -1.559007 -0.457102 -0.258450 5 1 0 -2.255654 -0.919933 0.433263 6 1 0 -1.455212 -1.001072 -1.192989 7 6 0 0.098319 -1.426764 0.502998 8 1 0 -0.167678 -2.475083 0.446735 9 1 0 -0.156475 -0.963130 1.455691 10 6 0 1.140403 -0.919548 -0.251912 11 1 0 1.661232 -1.556401 -0.965124 12 6 0 1.386634 0.469363 -0.282775 13 1 0 2.072637 0.846569 -1.043282 14 6 0 0.659388 1.354584 0.478672 15 1 0 0.727931 2.418858 0.305805 16 1 0 0.247091 1.093930 1.445160 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4317415 3.7828655 2.4042246 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 143.7125741783 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\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\ex1_tsopafterfreezemint_dielsalder_pm6_+pop test2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993933 0.008410 0.003386 0.109612 Ang= 12.63 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) = 0.114003757682 A.U. after 16 cycles NFock= 15 Conv=0.20D-08 -V/T= 1.0054 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 0.002748960 -0.001369835 0.000331052 2 1 -0.000476157 0.000644380 0.000157965 3 1 0.000042719 -0.000183990 -0.000577025 4 6 -0.005829864 0.000263230 -0.006787117 5 1 0.004048153 0.001875440 0.001968609 6 1 0.000384609 -0.000457382 0.000115949 7 6 0.004197840 0.003923888 0.005908305 8 1 -0.002067926 -0.000100486 -0.001104634 9 1 0.000504912 -0.001804531 0.000249973 10 6 -0.003162572 -0.005173700 -0.000466965 11 1 -0.000125874 0.000027431 -0.000231021 12 6 -0.001445329 0.002927899 0.000321863 13 1 -0.000199595 0.000002851 -0.000189531 14 6 0.001067609 -0.000720975 -0.000821209 15 1 -0.000176435 0.000465828 0.000896742 16 1 0.000488950 -0.000320046 0.000227044 ------------------------------------------------------------------- Cartesian Forces: Max 0.006787117 RMS 0.002252477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005151278 RMS 0.001502978 Search for a saddle point. Step number 6 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.09522 -0.00010 0.00651 0.01049 0.01213 Eigenvalues --- 0.01907 0.02079 0.02353 0.02686 0.02788 Eigenvalues --- 0.03113 0.03427 0.03655 0.03930 0.04333 Eigenvalues --- 0.05146 0.05559 0.05884 0.06800 0.08218 Eigenvalues --- 0.08543 0.09570 0.09952 0.10639 0.10857 Eigenvalues --- 0.11386 0.13664 0.13921 0.24821 0.25845 Eigenvalues --- 0.25933 0.26307 0.26948 0.27455 0.27726 Eigenvalues --- 0.27742 0.27881 0.28178 0.41158 0.64831 Eigenvalues --- 0.66129 0.70651 Eigenvectors required to have negative eigenvalues: R4 A14 D20 D3 D24 1 -0.57072 -0.30344 0.24061 0.23887 -0.21888 D2 D31 D17 D23 D34 1 -0.20985 0.20068 0.19782 -0.19063 0.16619 RFO step: Lambda0=4.957384838D-05 Lambda=-2.27656055D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14289447 RMS(Int)= 0.01467084 Iteration 2 RMS(Cart)= 0.01546643 RMS(Int)= 0.00335860 Iteration 3 RMS(Cart)= 0.00018736 RMS(Int)= 0.00335676 Iteration 4 RMS(Cart)= 0.00000081 RMS(Int)= 0.00335676 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04119 0.00052 0.00000 0.00132 0.00132 2.04251 R2 2.04162 0.00035 0.00000 -0.00059 -0.00059 2.04103 R3 2.61017 -0.00207 0.00000 -0.00135 -0.00221 2.60796 R4 4.14059 0.00072 0.00000 0.03963 0.03722 4.17781 R5 2.05102 0.00112 0.00000 0.00623 0.00573 2.05675 R6 2.05280 0.00017 0.00000 0.00159 0.00159 2.05439 R7 4.41314 -0.00007 0.00000 -0.08428 -0.08171 4.33143 R8 2.04658 -0.00070 0.00000 0.00260 0.00260 2.04918 R9 2.05928 -0.00267 0.00000 -0.00453 -0.00568 2.05360 R10 2.61377 -0.00171 0.00000 0.00763 0.00834 2.62211 R11 2.05756 0.00007 0.00000 0.00098 0.00098 2.05854 R12 2.66623 0.00233 0.00000 0.00357 0.00431 2.67053 R13 2.06254 0.00009 0.00000 -0.00115 -0.00115 2.06138 R14 2.59953 -0.00235 0.00000 -0.00295 -0.00268 2.59684 R15 2.04166 0.00038 0.00000 0.00048 0.00048 2.04214 R16 2.04582 0.00030 0.00000 0.00033 0.00033 2.04616 A1 2.00245 -0.00008 0.00000 0.00289 0.00273 2.00518 A2 2.10979 0.00074 0.00000 -0.00032 -0.00056 2.10923 A3 1.57052 -0.00081 0.00000 0.00521 0.00859 1.57912 A4 2.12382 -0.00066 0.00000 0.00506 0.00627 2.13009 A5 1.49532 0.00103 0.00000 -0.01834 -0.01174 1.48358 A6 1.91421 -0.00025 0.00000 -0.00960 -0.02241 1.89181 A7 2.09998 0.00004 0.00000 0.00927 0.00798 2.10796 A8 2.08709 0.00122 0.00000 0.01322 0.01486 2.10195 A9 1.97803 -0.00038 0.00000 -0.00654 -0.00596 1.97207 A10 1.27652 0.00464 0.00000 0.10926 0.09957 1.37609 A11 1.98212 -0.00158 0.00000 -0.01842 -0.02131 1.96081 A12 2.10791 -0.00044 0.00000 -0.00863 -0.00917 2.09875 A13 2.09128 0.00346 0.00000 0.03041 0.03489 2.12617 A14 1.40533 -0.00515 0.00000 -0.18669 -0.18529 1.22004 A15 2.09834 -0.00030 0.00000 -0.00429 -0.00505 2.09329 A16 2.09951 0.00143 0.00000 0.01347 0.01393 2.11344 A17 2.06915 -0.00099 0.00000 -0.00679 -0.00727 2.06188 A18 2.05460 0.00151 0.00000 0.00519 0.00347 2.05807 A19 2.12834 -0.00234 0.00000 -0.01522 -0.01396 2.11438 A20 2.08930 0.00078 0.00000 0.00735 0.00728 2.09658 A21 1.74742 -0.00263 0.00000 -0.02625 -0.03065 1.71678 A22 1.77826 0.00018 0.00000 0.00552 0.01201 1.79028 A23 1.46304 0.00218 0.00000 -0.00251 -0.00550 1.45755 A24 2.10808 0.00116 0.00000 0.00939 0.00863 2.11671 A25 2.14191 -0.00079 0.00000 -0.00103 -0.00029 2.14162 A26 1.98687 -0.00027 0.00000 -0.00060 -0.00050 1.98638 D1 0.16263 -0.00115 0.00000 0.06378 0.06340 0.22603 D2 2.76785 0.00059 0.00000 0.09530 0.09887 2.86672 D3 -2.63684 -0.00114 0.00000 0.03640 0.03166 -2.60518 D4 -0.03162 0.00060 0.00000 0.06793 0.06713 0.03551 D5 1.94860 -0.00198 0.00000 0.06359 0.05860 2.00720 D6 -1.72937 -0.00024 0.00000 0.09512 0.09407 -1.63530 D7 2.97327 -0.00020 0.00000 -0.22402 -0.22316 2.75011 D8 -1.13401 0.00013 0.00000 -0.22180 -0.22118 -1.35520 D9 0.84032 0.00024 0.00000 -0.22303 -0.22307 0.61725 D10 -1.30613 -0.00025 0.00000 -0.22091 -0.22079 -1.52692 D11 0.86978 0.00007 0.00000 -0.21869 -0.21881 0.65097 D12 2.84411 0.00019 0.00000 -0.21991 -0.22070 2.62341 D13 0.82608 -0.00060 0.00000 -0.22367 -0.22099 0.60509 D14 3.00199 -0.00028 0.00000 -0.22145 -0.21902 2.78297 D15 -1.30687 -0.00016 0.00000 -0.22267 -0.22090 -1.52777 D16 -1.60805 0.00280 0.00000 0.17866 0.18462 -1.42343 D17 2.03876 0.00071 0.00000 0.14362 0.14593 2.18469 D18 -0.91769 0.00014 0.00000 -0.15397 -0.15498 -1.07266 D19 -1.39316 0.00039 0.00000 0.02476 0.02038 -1.37278 D20 2.21425 -0.00248 0.00000 0.02080 0.01450 2.22874 D21 0.07494 -0.00242 0.00000 -0.01984 -0.02004 0.05490 D22 3.02140 -0.00167 0.00000 -0.00637 -0.01095 3.01046 D23 2.71684 0.00046 0.00000 -0.01712 -0.01561 2.70123 D24 -0.61988 0.00121 0.00000 -0.00365 -0.00652 -0.62640 D25 -2.92165 -0.00183 0.00000 0.05675 0.06296 -2.85869 D26 0.06093 -0.00210 0.00000 0.03822 0.04216 0.10309 D27 0.02804 -0.00102 0.00000 0.07022 0.07208 0.10012 D28 3.01062 -0.00129 0.00000 0.05169 0.05128 3.06190 D29 -1.00674 -0.00156 0.00000 -0.01016 -0.00142 -1.00816 D30 -2.93499 -0.00042 0.00000 -0.00241 0.00187 -2.93312 D31 0.54889 -0.00075 0.00000 -0.03015 -0.02759 0.52129 D32 1.97277 -0.00178 0.00000 -0.02930 -0.02307 1.94970 D33 0.04452 -0.00064 0.00000 -0.02155 -0.01978 0.02474 D34 -2.75479 -0.00097 0.00000 -0.04929 -0.04925 -2.80404 Item Value Threshold Converged? Maximum Force 0.005151 0.000450 NO RMS Force 0.001503 0.000300 NO Maximum Displacement 0.438449 0.001800 NO RMS Displacement 0.147960 0.001200 NO Predicted change in Energy=-1.241371D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.348560 0.018159 0.129108 2 1 0 -1.884238 0.072084 1.066326 3 1 0 -1.703049 0.692480 -0.636509 4 6 0 -0.540854 -1.062004 -0.163233 5 1 0 -0.585506 -1.969234 0.436368 6 1 0 -0.211132 -1.242952 -1.183237 7 6 0 1.234134 -0.825868 0.759657 8 1 0 1.695435 -1.805030 0.693959 9 1 0 0.773204 -0.650425 1.728015 10 6 0 1.692474 0.217305 -0.032200 11 1 0 2.484155 0.040629 -0.759296 12 6 0 1.008831 1.453259 -0.078454 13 1 0 1.239689 2.134244 -0.898754 14 6 0 -0.060466 1.705350 0.747048 15 1 0 -0.701578 2.560872 0.589344 16 1 0 -0.158934 1.260447 1.729279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080849 0.000000 3 H 1.080065 1.821364 0.000000 4 C 1.380075 2.145379 2.157058 0.000000 5 H 2.150905 2.500106 3.079723 1.088386 0.000000 6 H 2.146252 3.096634 2.504122 1.087137 1.814047 7 C 2.789316 3.259541 3.589109 2.014465 2.173222 8 H 3.592907 4.059097 4.422374 2.507559 2.301306 9 H 2.739596 2.832286 3.677797 2.339436 2.292095 10 C 3.051814 3.744424 3.481459 2.577121 3.192132 11 H 3.934396 4.734631 4.239417 3.274410 3.859013 12 C 2.767650 3.404117 2.871325 2.955547 3.810567 13 H 3.497620 4.227642 3.287425 3.731933 4.685341 14 C 2.210803 2.468935 2.374493 2.952563 3.724884 15 H 2.663792 2.796472 2.448785 3.703705 4.534174 16 H 2.349263 2.197358 2.881637 3.020140 3.504914 6 7 8 9 10 6 H 0.000000 7 C 2.457151 0.000000 8 H 2.734007 1.084377 0.000000 9 H 3.129759 1.086717 1.803578 0.000000 10 C 2.661006 1.387560 2.148757 2.167110 0.000000 11 H 3.015274 2.149555 2.478001 3.097034 1.089331 12 C 3.158863 2.438773 3.418260 2.782865 1.413185 13 H 3.686633 3.393025 4.273443 3.856410 2.151879 14 C 3.527207 2.843099 3.925401 2.684581 2.427819 15 H 4.225122 3.904612 4.981738 3.712678 3.407361 16 H 3.840897 2.689520 3.729306 2.126103 2.760193 11 12 13 14 15 11 H 0.000000 12 C 2.153056 0.000000 13 H 2.439542 1.090837 0.000000 14 C 3.393444 1.374190 2.140798 0.000000 15 H 4.280110 2.144355 2.482934 1.080654 0.000000 16 H 3.829737 2.160730 3.102616 1.082781 1.812462 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 -1.122971 1.192136 -0.145863 2 1 0 -1.385265 1.694696 0.774392 3 1 0 -0.794394 1.843865 -0.941996 4 6 0 -1.523465 -0.107351 -0.381540 5 1 0 -2.276964 -0.580307 0.245465 6 1 0 -1.485931 -0.521571 -1.385970 7 6 0 -0.278267 -1.364984 0.580701 8 1 0 -0.798771 -2.316022 0.558909 9 1 0 -0.398021 -0.850099 1.530177 10 6 0 0.826714 -1.154125 -0.231628 11 1 0 1.142638 -1.927136 -0.931119 12 6 0 1.422741 0.122968 -0.335916 13 1 0 2.100763 0.303502 -1.171152 14 6 0 1.005326 1.168598 0.452006 15 1 0 1.317773 2.183129 0.249725 16 1 0 0.597701 1.026493 1.445012 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3773056 3.9266662 2.5004335 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 144.3302902114 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\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\ex1_tsopafterfreezemint_dielsalder_pm6_+pop test2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992753 -0.000991 -0.003012 0.120127 Ang= -13.80 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) = 0.116254153659 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 1.0055 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 0.001417555 0.002891323 -0.000310124 2 1 -0.001292468 -0.000059032 -0.000984754 3 1 0.000297534 -0.000355574 -0.000316049 4 6 -0.005122811 -0.008011711 0.003631124 5 1 -0.004380081 -0.001568902 -0.001583272 6 1 0.001338193 0.001500452 0.001481924 7 6 0.006132112 0.006145779 -0.003386999 8 1 0.000008497 -0.000038396 -0.000751411 9 1 -0.000615878 0.000638691 -0.000294220 10 6 0.001962071 0.000980698 0.001565604 11 1 -0.000645668 -0.000556806 -0.000434212 12 6 0.001146400 -0.000658850 0.001081827 13 1 0.000765769 0.000411185 0.000902014 14 6 -0.002061122 -0.002099893 -0.001553046 15 1 0.000313178 0.000207084 0.000699374 16 1 0.000736718 0.000573953 0.000252219 ------------------------------------------------------------------- Cartesian Forces: Max 0.008011711 RMS 0.002331924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015122661 RMS 0.002633412 Search for a saddle point. Step number 7 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.09440 -0.00097 0.00620 0.01054 0.01316 Eigenvalues --- 0.01940 0.02069 0.02400 0.02693 0.02798 Eigenvalues --- 0.03107 0.03468 0.03649 0.03924 0.04342 Eigenvalues --- 0.05162 0.05775 0.05900 0.07132 0.08290 Eigenvalues --- 0.08585 0.09567 0.10014 0.10705 0.10990 Eigenvalues --- 0.11584 0.13657 0.14292 0.24843 0.25845 Eigenvalues --- 0.25932 0.26278 0.26943 0.27456 0.27741 Eigenvalues --- 0.27765 0.27908 0.28177 0.41172 0.64827 Eigenvalues --- 0.66014 0.70555 Eigenvectors required to have negative eigenvalues: R4 A14 D20 D3 D2 1 -0.57840 -0.28486 0.24712 0.23748 -0.21861 D24 D31 D23 D17 D34 1 -0.21226 0.20293 -0.18616 0.18464 0.17269 RFO step: Lambda0=2.787249870D-04 Lambda=-5.22012951D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13045361 RMS(Int)= 0.01866620 Iteration 2 RMS(Cart)= 0.02176695 RMS(Int)= 0.00332130 Iteration 3 RMS(Cart)= 0.00026134 RMS(Int)= 0.00331471 Iteration 4 RMS(Cart)= 0.00000098 RMS(Int)= 0.00331471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04251 -0.00022 0.00000 0.00116 0.00116 2.04367 R2 2.04103 -0.00010 0.00000 0.00397 0.00397 2.04499 R3 2.60796 0.00152 0.00000 0.00417 0.00317 2.61113 R4 4.17781 0.00161 0.00000 -0.10344 -0.10512 4.07269 R5 2.05675 -0.00361 0.00000 -0.00694 -0.00752 2.04923 R6 2.05439 -0.00123 0.00000 -0.00402 -0.00402 2.05037 R7 4.33143 0.00566 0.00000 0.00950 0.01106 4.34249 R8 2.04918 0.00008 0.00000 -0.00300 -0.00300 2.04617 R9 2.05360 0.00299 0.00000 0.00052 -0.00026 2.05334 R10 2.62211 -0.00366 0.00000 -0.00995 -0.00917 2.61294 R11 2.05854 -0.00009 0.00000 0.00001 0.00001 2.05855 R12 2.67053 -0.00253 0.00000 -0.00428 -0.00327 2.66726 R13 2.06138 -0.00026 0.00000 -0.00181 -0.00181 2.05957 R14 2.59684 0.00153 0.00000 0.00601 0.00629 2.60313 R15 2.04214 -0.00012 0.00000 0.00051 0.00051 2.04265 R16 2.04616 -0.00007 0.00000 0.00356 0.00356 2.04971 A1 2.00518 -0.00010 0.00000 -0.00622 -0.00654 1.99864 A2 2.10923 -0.00081 0.00000 0.00600 0.00656 2.11579 A3 1.57912 -0.00136 0.00000 -0.02597 -0.02169 1.55742 A4 2.13009 0.00040 0.00000 -0.01815 -0.01906 2.11103 A5 1.48358 -0.00064 0.00000 0.05201 0.05873 1.54232 A6 1.89181 0.00352 0.00000 0.03356 0.01978 1.91158 A7 2.10796 0.00272 0.00000 0.00125 0.00284 2.11080 A8 2.10195 -0.00192 0.00000 -0.00375 -0.00293 2.09902 A9 1.97207 0.00005 0.00000 0.00946 0.00874 1.98081 A10 1.37609 -0.00419 0.00000 0.00878 -0.00210 1.37399 A11 1.96081 0.00131 0.00000 0.01275 0.01050 1.97131 A12 2.09875 -0.00035 0.00000 0.00712 0.00726 2.10601 A13 2.12617 -0.00099 0.00000 -0.00684 -0.00413 2.12203 A14 1.22004 0.01512 0.00000 0.13333 0.13344 1.35348 A15 2.09329 0.00054 0.00000 0.00308 0.00315 2.09645 A16 2.11344 -0.00217 0.00000 -0.00574 -0.00672 2.10672 A17 2.06188 0.00140 0.00000 0.00334 0.00363 2.06550 A18 2.05807 -0.00169 0.00000 0.00713 0.00691 2.06498 A19 2.11438 0.00293 0.00000 -0.00594 -0.00714 2.10724 A20 2.09658 -0.00117 0.00000 0.00025 0.00134 2.09792 A21 1.71678 0.00762 0.00000 0.01553 0.01182 1.72860 A22 1.79028 -0.00154 0.00000 -0.01173 -0.00644 1.78383 A23 1.45755 -0.00360 0.00000 0.04473 0.04257 1.50012 A24 2.11671 -0.00219 0.00000 0.00091 0.00097 2.11768 A25 2.14162 0.00103 0.00000 -0.01116 -0.01207 2.12955 A26 1.98638 0.00031 0.00000 -0.00440 -0.00457 1.98180 D1 0.22603 -0.00249 0.00000 -0.14969 -0.14988 0.07615 D2 2.86672 -0.00052 0.00000 -0.13098 -0.12704 2.73968 D3 -2.60518 -0.00048 0.00000 -0.07682 -0.08214 -2.68732 D4 0.03551 0.00149 0.00000 -0.05811 -0.05931 -0.02380 D5 2.00720 -0.00217 0.00000 -0.15660 -0.16053 1.84667 D6 -1.63530 -0.00020 0.00000 -0.13789 -0.13769 -1.77299 D7 2.75011 0.00073 0.00000 0.24432 0.24453 2.99464 D8 -1.35520 0.00070 0.00000 0.24718 0.24782 -1.10738 D9 0.61725 0.00037 0.00000 0.25169 0.25167 0.86892 D10 -1.52692 0.00077 0.00000 0.23883 0.23765 -1.28927 D11 0.65097 0.00074 0.00000 0.24170 0.24094 0.89190 D12 2.62341 0.00041 0.00000 0.24620 0.24479 2.86820 D13 0.60509 0.00135 0.00000 0.24073 0.24194 0.84703 D14 2.78297 0.00132 0.00000 0.24359 0.24523 3.02820 D15 -1.52777 0.00099 0.00000 0.24810 0.24908 -1.27869 D16 -1.42343 -0.00242 0.00000 -0.13779 -0.13034 -1.55377 D17 2.18469 -0.00365 0.00000 -0.15187 -0.14874 2.03595 D18 -1.07266 0.00140 0.00000 0.15989 0.16126 -0.91140 D19 -1.37278 0.00099 0.00000 -0.00770 -0.01263 -1.38541 D20 2.22874 0.00110 0.00000 -0.03881 -0.04619 2.18256 D21 0.05490 0.00082 0.00000 -0.01966 -0.02019 0.03472 D22 3.01046 -0.00045 0.00000 -0.01497 -0.01943 2.99103 D23 2.70123 0.00111 0.00000 0.01486 0.01641 2.71764 D24 -0.62640 -0.00017 0.00000 0.01955 0.01716 -0.60924 D25 -2.85869 0.00127 0.00000 -0.09130 -0.08599 -2.94468 D26 0.10309 0.00156 0.00000 -0.08217 -0.07869 0.02440 D27 0.10012 -0.00006 0.00000 -0.08669 -0.08527 0.01484 D28 3.06190 0.00023 0.00000 -0.07756 -0.07797 2.98393 D29 -1.00816 0.00159 0.00000 -0.03251 -0.02516 -1.03332 D30 -2.93312 -0.00104 0.00000 -0.02932 -0.02593 -2.95905 D31 0.52129 0.00227 0.00000 0.02946 0.03133 0.55263 D32 1.94970 0.00185 0.00000 -0.02250 -0.01718 1.93251 D33 0.02474 -0.00078 0.00000 -0.01931 -0.01795 0.00679 D34 -2.80404 0.00253 0.00000 0.03947 0.03931 -2.76472 Item Value Threshold Converged? Maximum Force 0.015123 0.000450 NO RMS Force 0.002633 0.000300 NO Maximum Displacement 0.413476 0.001800 NO RMS Displacement 0.141412 0.001200 NO Predicted change in Energy=-3.767311D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.336391 0.062513 0.044771 2 1 0 -2.013465 0.229288 0.871404 3 1 0 -1.532655 0.673408 -0.826646 4 6 0 -0.601955 -1.103582 -0.055557 5 1 0 -0.738213 -1.911196 0.655171 6 1 0 -0.229507 -1.434041 -1.019572 7 6 0 1.305553 -0.813497 0.706011 8 1 0 1.753976 -1.790907 0.579454 9 1 0 0.886706 -0.664714 1.697519 10 6 0 1.704707 0.252513 -0.078957 11 1 0 2.454175 0.108493 -0.856266 12 6 0 1.002194 1.476216 -0.043917 13 1 0 1.227324 2.223501 -0.804653 14 6 0 -0.078340 1.643952 0.793860 15 1 0 -0.723768 2.507233 0.712824 16 1 0 -0.146736 1.140139 1.751976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081465 0.000000 3 H 1.082164 1.819834 0.000000 4 C 1.381753 2.151316 2.149064 0.000000 5 H 2.150798 2.500939 3.083358 1.084408 0.000000 6 H 2.144223 3.086254 2.485308 1.085009 1.814172 7 C 2.860856 3.482906 3.551809 2.074300 2.320454 8 H 3.642996 4.284861 4.341879 2.534969 2.496239 9 H 2.864017 3.145266 3.743700 2.341366 2.297949 10 C 3.049538 3.837776 3.349135 2.675860 3.344912 11 H 3.896456 4.791580 4.026762 3.383813 4.068774 12 C 2.734118 3.389225 2.771755 3.037892 3.871989 13 H 3.458904 4.157976 3.165557 3.869998 4.805220 14 C 2.155174 2.398332 2.383910 2.923120 3.618528 15 H 2.607346 2.622498 2.527287 3.693675 4.418828 16 H 2.343310 2.256043 2.964439 2.916965 3.295978 6 7 8 9 10 6 H 0.000000 7 C 2.391468 0.000000 8 H 2.572634 1.082788 0.000000 9 H 3.036507 1.086580 1.808462 0.000000 10 C 2.733204 1.382706 2.147440 2.160161 0.000000 11 H 3.099714 2.147116 2.481792 3.094612 1.089336 12 C 3.307354 2.428416 3.409965 2.762158 1.411454 13 H 3.942862 3.392873 4.278854 3.836492 2.153909 14 C 3.575672 2.821690 3.898924 2.660424 2.424287 15 H 4.333490 3.891714 4.962964 3.691138 3.407077 16 H 3.783481 2.649505 3.684908 2.080496 2.751007 11 12 13 14 15 11 H 0.000000 12 C 2.153793 0.000000 13 H 2.445626 1.089879 0.000000 14 C 3.390307 1.377519 2.143799 0.000000 15 H 4.279640 2.148162 2.487971 1.080924 0.000000 16 H 3.825174 2.158291 3.098074 1.084662 1.811559 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 -1.335149 0.916863 -0.233339 2 1 0 -1.743312 1.517308 0.568182 3 1 0 -1.088865 1.471569 -1.129288 4 6 0 -1.530608 -0.450356 -0.275156 5 1 0 -2.157622 -0.946582 0.457343 6 1 0 -1.460532 -0.984221 -1.217133 7 6 0 0.110562 -1.430963 0.529637 8 1 0 -0.180646 -2.470616 0.447487 9 1 0 -0.112526 -1.004213 1.503686 10 6 0 1.105253 -0.911283 -0.278075 11 1 0 1.583302 -1.539126 -1.029031 12 6 0 1.362362 0.476342 -0.302465 13 1 0 2.018041 0.866999 -1.080480 14 6 0 0.647380 1.339022 0.498874 15 1 0 0.714619 2.410345 0.371819 16 1 0 0.268743 1.040781 1.470562 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3910916 3.8787738 2.4662129 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 144.0928135853 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\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\ex1_tsopafterfreezemint_dielsalder_pm6_+pop test2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992743 -0.004054 -0.000383 -0.120184 Ang= -13.81 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) = 0.113087691989 A.U. after 16 cycles NFock= 15 Conv=0.26D-08 -V/T= 1.0054 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 0.001368626 0.001283282 0.000503754 2 1 -0.000269303 -0.000219240 -0.000227483 3 1 -0.000209751 -0.000157259 -0.000056082 4 6 -0.001438874 -0.002073233 0.000580087 5 1 -0.000705503 0.000224035 0.000203193 6 1 0.000718879 0.000561893 0.000357761 7 6 0.001301138 0.000995355 -0.000817179 8 1 -0.000108091 -0.000113474 -0.000320947 9 1 -0.000723990 0.000106548 -0.000522937 10 6 0.000281808 0.000384966 0.000255093 11 1 -0.000114435 -0.000131152 -0.000084002 12 6 0.000705114 -0.000120408 0.000368729 13 1 0.000101268 0.000032515 0.000101997 14 6 -0.001226657 -0.001230521 -0.000597972 15 1 0.000172758 0.000148663 0.000080988 16 1 0.000147013 0.000308031 0.000174999 ------------------------------------------------------------------- Cartesian Forces: Max 0.002073233 RMS 0.000663675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002854493 RMS 0.000548123 Search for a saddle point. Step number 8 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09658 0.00088 0.00305 0.01027 0.01285 Eigenvalues --- 0.01946 0.02098 0.02393 0.02689 0.02823 Eigenvalues --- 0.03116 0.03470 0.03653 0.03957 0.04345 Eigenvalues --- 0.05191 0.05819 0.06029 0.07539 0.08382 Eigenvalues --- 0.08651 0.09598 0.10123 0.10720 0.11043 Eigenvalues --- 0.11795 0.13708 0.14472 0.24909 0.25849 Eigenvalues --- 0.25934 0.26317 0.26963 0.27462 0.27741 Eigenvalues --- 0.27797 0.27946 0.28197 0.41289 0.64941 Eigenvalues --- 0.66133 0.70661 Eigenvectors required to have negative eigenvalues: R4 A14 D20 D3 D2 1 0.56946 0.29402 -0.24977 -0.23291 0.22191 D24 D31 D23 D17 D34 1 0.22035 -0.19765 0.19246 -0.18637 -0.16603 RFO step: Lambda0=3.559043841D-07 Lambda=-7.24651315D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.919 Iteration 1 RMS(Cart)= 0.04756515 RMS(Int)= 0.00182804 Iteration 2 RMS(Cart)= 0.00201191 RMS(Int)= 0.00085201 Iteration 3 RMS(Cart)= 0.00000189 RMS(Int)= 0.00085200 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04367 -0.00004 0.00000 0.00745 0.00745 2.05112 R2 2.04499 -0.00001 0.00000 0.00332 0.00332 2.04832 R3 2.61113 0.00029 0.00000 0.00129 0.00117 2.61230 R4 4.07269 -0.00043 0.00000 -0.14766 -0.14823 3.92446 R5 2.04923 -0.00090 0.00000 -0.00462 -0.00484 2.04439 R6 2.05037 -0.00024 0.00000 -0.00699 -0.00699 2.04338 R7 4.34249 0.00047 0.00000 -0.19706 -0.19650 4.14599 R8 2.04617 0.00010 0.00000 -0.00285 -0.00285 2.04332 R9 2.05334 0.00072 0.00000 -0.00238 -0.00233 2.05101 R10 2.61294 -0.00082 0.00000 -0.01184 -0.01149 2.60145 R11 2.05855 0.00000 0.00000 0.00180 0.00180 2.06035 R12 2.66726 -0.00069 0.00000 -0.00355 -0.00345 2.66381 R13 2.05957 -0.00003 0.00000 0.00110 0.00110 2.06068 R14 2.60313 0.00062 0.00000 0.00995 0.00972 2.61285 R15 2.04265 0.00001 0.00000 0.00597 0.00597 2.04862 R16 2.04971 0.00000 0.00000 0.00198 0.00198 2.05170 A1 1.99864 0.00000 0.00000 -0.00824 -0.00989 1.98874 A2 2.11579 -0.00036 0.00000 -0.02920 -0.03047 2.08532 A3 1.55742 0.00003 0.00000 0.03348 0.03413 1.59155 A4 2.11103 0.00017 0.00000 0.00398 0.00211 2.11314 A5 1.54232 -0.00011 0.00000 0.02775 0.02791 1.57023 A6 1.91158 0.00061 0.00000 0.03092 0.03041 1.94199 A7 2.11080 0.00008 0.00000 0.00689 0.00479 2.11559 A8 2.09902 -0.00013 0.00000 0.02002 0.01702 2.11604 A9 1.98081 0.00026 0.00000 0.02703 0.02417 2.00499 A10 1.37399 -0.00124 0.00000 0.05022 0.05095 1.42495 A11 1.97131 0.00056 0.00000 0.01485 0.01358 1.98489 A12 2.10601 0.00003 0.00000 0.01139 0.00985 2.11586 A13 2.12203 -0.00058 0.00000 0.01136 0.00988 2.13192 A14 1.35348 0.00285 0.00000 0.12180 0.12194 1.47542 A15 2.09645 0.00014 0.00000 -0.00066 -0.00072 2.09572 A16 2.10672 -0.00057 0.00000 0.00239 0.00235 2.10906 A17 2.06550 0.00038 0.00000 -0.00065 -0.00055 2.06495 A18 2.06498 -0.00041 0.00000 -0.00887 -0.00869 2.05629 A19 2.10724 0.00064 0.00000 0.01613 0.01538 2.12263 A20 2.09792 -0.00024 0.00000 -0.01121 -0.01090 2.08702 A21 1.72860 0.00135 0.00000 0.05176 0.05136 1.77996 A22 1.78383 -0.00005 0.00000 -0.00251 -0.00159 1.78224 A23 1.50012 -0.00065 0.00000 0.03416 0.03384 1.53396 A24 2.11768 -0.00059 0.00000 -0.02842 -0.02901 2.08867 A25 2.12955 0.00029 0.00000 0.00418 0.00162 2.13116 A26 1.98180 0.00006 0.00000 -0.00464 -0.00544 1.97637 D1 0.07615 -0.00060 0.00000 -0.12838 -0.12795 -0.05180 D2 2.73968 0.00000 0.00000 0.00970 0.01044 2.75011 D3 -2.68732 0.00003 0.00000 -0.02124 -0.02186 -2.70919 D4 -0.02380 0.00062 0.00000 0.11684 0.11652 0.09272 D5 1.84667 -0.00032 0.00000 -0.07880 -0.07951 1.76716 D6 -1.77299 0.00028 0.00000 0.05928 0.05888 -1.71411 D7 2.99464 0.00022 0.00000 -0.03356 -0.03328 2.96135 D8 -1.10738 0.00007 0.00000 -0.04569 -0.04546 -1.15284 D9 0.86892 0.00000 0.00000 -0.04348 -0.04392 0.82500 D10 -1.28927 0.00022 0.00000 -0.04382 -0.04374 -1.33301 D11 0.89190 0.00007 0.00000 -0.05596 -0.05591 0.83599 D12 2.86820 0.00000 0.00000 -0.05375 -0.05438 2.81383 D13 0.84703 0.00047 0.00000 -0.02247 -0.02250 0.82453 D14 3.02820 0.00032 0.00000 -0.03460 -0.03467 2.99352 D15 -1.27869 0.00025 0.00000 -0.03239 -0.03314 -1.31182 D16 -1.55377 -0.00034 0.00000 0.04999 0.04979 -1.50397 D17 2.03595 -0.00081 0.00000 -0.07809 -0.07891 1.95703 D18 -0.91140 0.00042 0.00000 -0.02052 -0.01967 -0.93108 D19 -1.38541 0.00049 0.00000 0.02992 0.03090 -1.35451 D20 2.18256 0.00043 0.00000 -0.06320 -0.06273 2.11983 D21 0.03472 0.00017 0.00000 -0.05181 -0.05160 -0.01689 D22 2.99103 -0.00012 0.00000 -0.04505 -0.04474 2.94629 D23 2.71764 0.00034 0.00000 0.04919 0.04981 2.76745 D24 -0.60924 0.00005 0.00000 0.05595 0.05667 -0.55256 D25 -2.94468 0.00043 0.00000 0.03300 0.03328 -2.91141 D26 0.02440 0.00036 0.00000 0.00593 0.00632 0.03072 D27 0.01484 0.00012 0.00000 0.03964 0.04000 0.05484 D28 2.98393 0.00005 0.00000 0.01257 0.01305 2.99697 D29 -1.03332 0.00055 0.00000 -0.00169 -0.00174 -1.03507 D30 -2.95905 -0.00012 0.00000 -0.02401 -0.02353 -2.98257 D31 0.55263 0.00067 0.00000 0.07221 0.07196 0.62459 D32 1.93251 0.00046 0.00000 -0.02896 -0.02888 1.90363 D33 0.00679 -0.00020 0.00000 -0.05128 -0.05066 -0.04387 D34 -2.76472 0.00058 0.00000 0.04493 0.04482 -2.71990 Item Value Threshold Converged? Maximum Force 0.002854 0.000450 NO RMS Force 0.000548 0.000300 NO Maximum Displacement 0.154398 0.001800 NO RMS Displacement 0.046854 0.001200 NO Predicted change in Energy=-4.249698D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.340337 0.093253 0.065895 2 1 0 -2.023500 0.235951 0.897181 3 1 0 -1.578108 0.690918 -0.806544 4 6 0 -0.652929 -1.100222 -0.052577 5 1 0 -0.746683 -1.877706 0.693828 6 1 0 -0.259799 -1.428821 -1.004787 7 6 0 1.358256 -0.825510 0.688946 8 1 0 1.805347 -1.799158 0.543052 9 1 0 0.853504 -0.715332 1.643443 10 6 0 1.750178 0.259629 -0.062034 11 1 0 2.535878 0.151288 -0.810141 12 6 0 1.012700 1.460673 -0.036131 13 1 0 1.228333 2.206817 -0.801560 14 6 0 -0.104193 1.608319 0.765434 15 1 0 -0.732751 2.484511 0.653927 16 1 0 -0.172290 1.154708 1.749491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085408 0.000000 3 H 1.083922 1.818804 0.000000 4 C 1.382371 2.136788 2.152349 0.000000 5 H 2.152070 2.477732 3.088723 1.081846 0.000000 6 H 2.151890 3.082139 2.504102 1.081310 1.823141 7 C 2.917999 3.550540 3.627434 2.161061 2.353276 8 H 3.701922 4.350534 4.412443 2.624196 2.557686 9 H 2.820532 3.120736 3.727292 2.300861 2.193965 10 C 3.097633 3.893751 3.437702 2.761196 3.372513 11 H 3.974400 4.869296 4.149229 3.508372 4.141733 12 C 2.723422 3.404339 2.810399 3.054958 3.843571 13 H 3.437687 4.164667 3.189685 3.877709 4.777049 14 C 2.076735 2.363153 2.342043 2.882091 3.545461 15 H 2.536347 2.604079 2.462637 3.654563 4.362422 16 H 2.307707 2.235515 2.953767 2.926289 3.261884 6 7 8 9 10 6 H 0.000000 7 C 2.418846 0.000000 8 H 2.607256 1.081280 0.000000 9 H 2.960005 1.085347 1.814262 0.000000 10 C 2.789203 1.376626 2.146573 2.159450 0.000000 11 H 3.217211 2.142007 2.483757 3.098627 1.090288 12 C 3.302533 2.423176 3.404445 2.753417 1.409629 13 H 3.933662 3.381345 4.264829 3.828510 2.147269 14 C 3.518823 2.840445 3.912377 2.662223 2.437696 15 H 4.276585 3.915326 4.980368 3.705987 3.409933 16 H 3.777343 2.718196 3.753913 2.135543 2.789027 11 12 13 14 15 11 H 0.000000 12 C 2.152592 0.000000 13 H 2.436174 1.090463 0.000000 14 C 3.402257 1.382662 2.142265 0.000000 15 H 4.274502 2.137995 2.457928 1.084082 0.000000 16 H 3.859111 2.164777 3.094598 1.085710 1.811837 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 -1.569263 0.416921 -0.216521 2 1 0 -2.182091 0.803707 0.591531 3 1 0 -1.576634 1.033291 -1.108104 4 6 0 -1.317139 -0.940306 -0.289456 5 1 0 -1.679712 -1.619541 0.470526 6 1 0 -1.037278 -1.409351 -1.222680 7 6 0 0.655308 -1.328836 0.503439 8 1 0 0.754806 -2.399689 0.391460 9 1 0 0.197334 -1.028414 1.440448 10 6 0 1.401626 -0.459053 -0.259179 11 1 0 2.120903 -0.845112 -0.981901 12 6 0 1.106677 0.919211 -0.280354 13 1 0 1.574046 1.527761 -1.055172 14 6 0 0.087297 1.454179 0.485431 15 1 0 -0.210625 2.485907 0.337063 16 1 0 -0.147783 1.078747 1.476670 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4085053 3.8280850 2.4240814 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 143.8566345291 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\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\ex1_tsopafterfreezemint_dielsalder_pm6_+pop test2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.983569 -0.005263 0.002641 -0.180436 Ang= -20.80 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) = 0.113507593872 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 1.0054 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 -0.002407049 -0.004686781 -0.001412233 2 1 0.000217114 0.001163986 -0.000192658 3 1 0.000875766 -0.000385647 -0.000322030 4 6 0.000993230 0.003799579 0.000596131 5 1 -0.001523116 -0.000731149 -0.001053504 6 1 -0.000171928 -0.000099393 -0.000009452 7 6 0.000390060 0.000859874 0.001036110 8 1 -0.000034353 0.000246217 0.000169007 9 1 0.001855154 0.000141454 0.000638200 10 6 -0.000657884 -0.003001894 0.000301365 11 1 -0.000300034 -0.000078706 -0.000331717 12 6 -0.003418715 0.001662469 -0.000040889 13 1 0.000469040 0.000522722 0.000464483 14 6 0.003777340 0.001775977 0.000101028 15 1 -0.000796900 -0.000664369 0.000477899 16 1 0.000732274 -0.000524340 -0.000421742 ------------------------------------------------------------------- Cartesian Forces: Max 0.004686781 RMS 0.001461658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002632115 RMS 0.000801980 Search for a saddle point. Step number 9 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09636 0.00126 0.00773 0.00994 0.01286 Eigenvalues --- 0.01962 0.02109 0.02417 0.02698 0.02830 Eigenvalues --- 0.03119 0.03471 0.03655 0.03948 0.04350 Eigenvalues --- 0.05192 0.05823 0.06074 0.07548 0.08510 Eigenvalues --- 0.08769 0.09616 0.10208 0.10728 0.11059 Eigenvalues --- 0.11862 0.13698 0.14469 0.24927 0.25850 Eigenvalues --- 0.25935 0.26356 0.26984 0.27469 0.27743 Eigenvalues --- 0.27800 0.27957 0.28209 0.41393 0.64976 Eigenvalues --- 0.66147 0.70760 Eigenvectors required to have negative eigenvalues: R4 A14 D20 D3 D24 1 0.55302 0.30132 -0.25399 -0.23770 0.22993 D2 D23 D17 D31 D34 1 0.22121 0.19969 -0.19436 -0.19183 -0.16249 RFO step: Lambda0=2.997866082D-05 Lambda=-1.20959648D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05404471 RMS(Int)= 0.00154872 Iteration 2 RMS(Cart)= 0.00175890 RMS(Int)= 0.00041054 Iteration 3 RMS(Cart)= 0.00000158 RMS(Int)= 0.00041054 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05112 -0.00013 0.00000 -0.00433 -0.00433 2.04679 R2 2.04832 -0.00015 0.00000 -0.00063 -0.00063 2.04769 R3 2.61230 -0.00263 0.00000 -0.00102 -0.00096 2.61134 R4 3.92446 0.00182 0.00000 0.06162 0.06135 3.98581 R5 2.04439 0.00070 0.00000 0.00104 0.00107 2.04546 R6 2.04338 -0.00002 0.00000 0.00347 0.00347 2.04685 R7 4.14599 0.00108 0.00000 0.13747 0.13777 4.28377 R8 2.04332 -0.00026 0.00000 0.00080 0.00080 2.04412 R9 2.05101 -0.00103 0.00000 0.00114 0.00109 2.05209 R10 2.60145 -0.00105 0.00000 0.00478 0.00482 2.60626 R11 2.06035 0.00002 0.00000 -0.00110 -0.00110 2.05924 R12 2.66381 0.00184 0.00000 0.00277 0.00271 2.66652 R13 2.06068 0.00012 0.00000 -0.00153 -0.00153 2.05915 R14 2.61285 -0.00258 0.00000 -0.00423 -0.00433 2.60853 R15 2.04862 -0.00012 0.00000 -0.00377 -0.00377 2.04485 R16 2.05170 -0.00021 0.00000 0.00026 0.00026 2.05195 A1 1.98874 -0.00002 0.00000 0.00440 0.00414 1.99288 A2 2.08532 0.00056 0.00000 0.02352 0.02307 2.10839 A3 1.59155 -0.00010 0.00000 -0.02702 -0.02637 1.56518 A4 2.11314 -0.00013 0.00000 -0.00804 -0.00817 2.10497 A5 1.57023 0.00017 0.00000 0.00378 0.00435 1.57458 A6 1.94199 -0.00093 0.00000 -0.01957 -0.02083 1.92116 A7 2.11559 -0.00034 0.00000 -0.00226 -0.00297 2.11262 A8 2.11604 0.00009 0.00000 -0.00807 -0.00879 2.10725 A9 2.00499 0.00005 0.00000 -0.01046 -0.01127 1.99371 A10 1.42495 0.00098 0.00000 -0.03612 -0.03660 1.38834 A11 1.98489 -0.00045 0.00000 -0.00390 -0.00444 1.98045 A12 2.11586 -0.00010 0.00000 -0.00223 -0.00258 2.11328 A13 2.13192 0.00069 0.00000 -0.00814 -0.00818 2.12373 A14 1.47542 -0.00258 0.00000 -0.03913 -0.03903 1.43639 A15 2.09572 -0.00009 0.00000 0.00140 0.00152 2.09724 A16 2.10906 0.00051 0.00000 -0.00264 -0.00304 2.10602 A17 2.06495 -0.00037 0.00000 0.00073 0.00092 2.06588 A18 2.05629 0.00066 0.00000 0.00811 0.00821 2.06450 A19 2.12263 -0.00091 0.00000 -0.01390 -0.01447 2.10815 A20 2.08702 0.00027 0.00000 0.00897 0.00927 2.09628 A21 1.77996 -0.00123 0.00000 -0.03261 -0.03318 1.74677 A22 1.78224 -0.00035 0.00000 -0.00007 0.00092 1.78316 A23 1.53396 0.00076 0.00000 -0.00697 -0.00746 1.52650 A24 2.08867 0.00063 0.00000 0.02133 0.02116 2.10984 A25 2.13116 -0.00019 0.00000 -0.00613 -0.00662 2.12454 A26 1.97637 -0.00007 0.00000 0.00209 0.00193 1.97830 D1 -0.05180 0.00110 0.00000 0.03317 0.03334 -0.01846 D2 2.75011 0.00037 0.00000 -0.04231 -0.04171 2.70840 D3 -2.70919 0.00014 0.00000 -0.01517 -0.01568 -2.72487 D4 0.09272 -0.00060 0.00000 -0.09066 -0.09073 0.00199 D5 1.76716 0.00065 0.00000 -0.00170 -0.00233 1.76483 D6 -1.71411 -0.00009 0.00000 -0.07719 -0.07738 -1.79150 D7 2.96135 0.00053 0.00000 0.10185 0.10201 3.06336 D8 -1.15284 0.00058 0.00000 0.11209 0.11237 -1.04047 D9 0.82500 0.00066 0.00000 0.11270 0.11277 0.93777 D10 -1.33301 0.00051 0.00000 0.10611 0.10605 -1.22695 D11 0.83599 0.00056 0.00000 0.11634 0.11641 0.95240 D12 2.81383 0.00064 0.00000 0.11696 0.11682 2.93064 D13 0.82453 0.00021 0.00000 0.09395 0.09385 0.91838 D14 2.99352 0.00026 0.00000 0.10419 0.10421 3.09774 D15 -1.31182 0.00034 0.00000 0.10481 0.10462 -1.20721 D16 -1.50397 -0.00064 0.00000 -0.06930 -0.06873 -1.57270 D17 1.95703 0.00004 0.00000 0.00137 0.00144 1.95848 D18 -0.93108 0.00001 0.00000 0.06194 0.06174 -0.86934 D19 -1.35451 -0.00065 0.00000 -0.02809 -0.02847 -1.38298 D20 2.11983 -0.00106 0.00000 0.01767 0.01688 2.13670 D21 -0.01689 -0.00038 0.00000 0.02655 0.02654 0.00965 D22 2.94629 -0.00006 0.00000 0.02323 0.02274 2.96903 D23 2.76745 0.00002 0.00000 -0.02301 -0.02267 2.74477 D24 -0.55256 0.00033 0.00000 -0.02632 -0.02647 -0.57903 D25 -2.91141 -0.00099 0.00000 -0.04786 -0.04712 -2.95852 D26 0.03072 -0.00085 0.00000 -0.02857 -0.02805 0.00267 D27 0.05484 -0.00065 0.00000 -0.05104 -0.05078 0.00407 D28 2.99697 -0.00051 0.00000 -0.03176 -0.03171 2.96526 D29 -1.03507 -0.00061 0.00000 -0.01006 -0.00927 -1.04434 D30 -2.98257 0.00040 0.00000 0.00307 0.00366 -2.97891 D31 0.62459 -0.00053 0.00000 -0.04131 -0.04104 0.58355 D32 1.90363 -0.00043 0.00000 0.00940 0.00995 1.91358 D33 -0.04387 0.00058 0.00000 0.02252 0.02289 -0.02099 D34 -2.71990 -0.00035 0.00000 -0.02185 -0.02181 -2.74171 Item Value Threshold Converged? Maximum Force 0.002632 0.000450 NO RMS Force 0.000802 0.000300 NO Maximum Displacement 0.165604 0.001800 NO RMS Displacement 0.054347 0.001200 NO Predicted change in Energy=-6.946478D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.330727 0.086601 0.025758 2 1 0 -2.049862 0.280407 0.812157 3 1 0 -1.490474 0.667525 -0.874895 4 6 0 -0.638627 -1.108520 -0.021408 5 1 0 -0.786537 -1.869407 0.734096 6 1 0 -0.243422 -1.482780 -0.957864 7 6 0 1.344846 -0.814472 0.683933 8 1 0 1.787102 -1.790192 0.534061 9 1 0 0.905597 -0.685321 1.668619 10 6 0 1.721781 0.264338 -0.088216 11 1 0 2.469884 0.142566 -0.871139 12 6 0 1.001402 1.476355 -0.031982 13 1 0 1.219195 2.241525 -0.776583 14 6 0 -0.093187 1.609851 0.798368 15 1 0 -0.735036 2.478783 0.735941 16 1 0 -0.148330 1.102057 1.756577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083116 0.000000 3 H 1.083590 1.819044 0.000000 4 C 1.381862 2.148380 2.146723 0.000000 5 H 2.150315 2.494752 3.085516 1.082411 0.000000 6 H 2.147720 3.083023 2.487134 1.083147 1.818567 7 C 2.898934 3.569208 3.558834 2.125590 2.378696 8 H 3.674450 4.368869 4.332209 2.580190 2.582616 9 H 2.880277 3.225042 3.747107 2.328071 2.266872 10 C 3.059802 3.877657 3.331668 2.731434 3.394220 11 H 3.905407 4.824997 3.995001 3.456892 4.150795 12 C 2.715433 3.384240 2.752119 3.061272 3.870107 13 H 3.433591 4.129989 3.135195 3.904433 4.817144 14 C 2.109199 2.365627 2.374911 2.891207 3.548254 15 H 2.565490 2.562700 2.538924 3.667644 4.348495 16 H 2.329152 2.276591 2.985770 2.878937 3.206615 6 7 8 9 10 6 H 0.000000 7 C 2.380069 0.000000 8 H 2.538379 1.081703 0.000000 9 H 2.975667 1.085922 1.812460 0.000000 10 C 2.769608 1.379176 2.147694 2.157424 0.000000 11 H 3.164064 2.144734 2.485223 3.095604 1.089704 12 C 3.341156 2.424537 3.407060 2.752102 1.411061 13 H 4.005316 3.389398 4.277271 3.826720 2.153070 14 C 3.559675 2.821059 3.894308 2.650042 2.427045 15 H 4.336431 3.895400 4.962467 3.684171 3.408658 16 H 3.749482 2.655791 3.688570 2.076829 2.757236 11 12 13 14 15 11 H 0.000000 12 C 2.153977 0.000000 13 H 2.445158 1.089656 0.000000 14 C 3.392567 1.380372 2.145187 0.000000 15 H 4.279267 2.147041 2.482546 1.082086 0.000000 16 H 3.831522 2.158918 3.096032 1.085846 1.811435 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 -1.472699 0.654664 -0.256777 2 1 0 -2.017898 1.202150 0.502273 3 1 0 -1.319179 1.205464 -1.177221 4 6 0 -1.446048 -0.726929 -0.250840 5 1 0 -1.953989 -1.291718 0.520278 6 1 0 -1.269676 -1.281144 -1.164593 7 6 0 0.422064 -1.402811 0.505120 8 1 0 0.337876 -2.475599 0.395030 9 1 0 0.087745 -1.039728 1.472398 10 6 0 1.284618 -0.671544 -0.284421 11 1 0 1.890020 -1.169939 -1.041087 12 6 0 1.241306 0.738851 -0.282599 13 1 0 1.812300 1.273983 -1.040854 14 6 0 0.337938 1.416988 0.510801 15 1 0 0.198554 2.484900 0.405708 16 1 0 0.031177 1.036315 1.480361 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4026630 3.8541618 2.4493691 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 144.0010925743 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\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\ex1_tsopafterfreezemint_dielsalder_pm6_+pop test2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996644 0.002007 -0.001162 0.081824 Ang= 9.39 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) = 0.112873840782 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 1.0054 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 -0.000380250 -0.001490135 -0.000414904 2 1 0.000169199 0.000154510 0.000046915 3 1 0.000015664 -0.000032750 0.000043854 4 6 -0.000337199 0.001092110 -0.000413867 5 1 -0.000032503 0.000068680 0.000006940 6 1 0.000081182 0.000088288 0.000075471 7 6 0.000517903 0.000393791 0.000529301 8 1 -0.000089709 0.000068578 -0.000033121 9 1 0.000221595 -0.000184595 -0.000067396 10 6 -0.000344662 -0.001171894 0.000027337 11 1 -0.000037261 0.000009926 -0.000029803 12 6 -0.001006486 0.000605114 0.000393210 13 1 0.000037282 0.000098038 0.000060745 14 6 0.001265099 0.000416292 -0.000067414 15 1 -0.000109989 -0.000147838 -0.000085435 16 1 0.000030136 0.000031883 -0.000071833 ------------------------------------------------------------------- Cartesian Forces: Max 0.001490135 RMS 0.000451253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001025836 RMS 0.000262431 Search for a saddle point. Step number 10 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09824 0.00284 0.00738 0.00982 0.01355 Eigenvalues --- 0.01968 0.02110 0.02414 0.02751 0.02820 Eigenvalues --- 0.03117 0.03478 0.03675 0.03978 0.04356 Eigenvalues --- 0.05196 0.05832 0.06078 0.07499 0.08440 Eigenvalues --- 0.08712 0.09622 0.10185 0.10729 0.11055 Eigenvalues --- 0.11872 0.13715 0.14500 0.24928 0.25850 Eigenvalues --- 0.25934 0.26339 0.26976 0.27467 0.27742 Eigenvalues --- 0.27803 0.27960 0.28205 0.41488 0.65000 Eigenvalues --- 0.66165 0.70827 Eigenvectors required to have negative eigenvalues: R4 A14 D20 D3 D24 1 -0.55130 -0.31209 0.25435 0.23836 -0.22943 D2 D23 D17 D31 D5 1 -0.21860 -0.20075 0.19810 0.18930 0.16177 RFO step: Lambda0=7.420183451D-06 Lambda=-3.39896761D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00637849 RMS(Int)= 0.00002564 Iteration 2 RMS(Cart)= 0.00003326 RMS(Int)= 0.00000816 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04679 -0.00005 0.00000 -0.00051 -0.00051 2.04628 R2 2.04769 -0.00006 0.00000 -0.00038 -0.00038 2.04731 R3 2.61134 -0.00103 0.00000 0.00001 0.00000 2.61134 R4 3.98581 0.00061 0.00000 0.00789 0.00788 3.99369 R5 2.04546 0.00028 0.00000 0.00066 0.00065 2.04611 R6 2.04685 -0.00007 0.00000 0.00021 0.00021 2.04706 R7 4.28377 0.00006 0.00000 0.01521 0.01522 4.29899 R8 2.04412 -0.00009 0.00000 0.00040 0.00040 2.04452 R9 2.05209 -0.00037 0.00000 -0.00059 -0.00059 2.05151 R10 2.60626 -0.00044 0.00000 0.00104 0.00105 2.60731 R11 2.05924 -0.00001 0.00000 -0.00002 -0.00002 2.05922 R12 2.66652 0.00069 0.00000 0.00002 0.00003 2.66655 R13 2.05915 0.00003 0.00000 -0.00001 -0.00001 2.05914 R14 2.60853 -0.00097 0.00000 -0.00089 -0.00090 2.60763 R15 2.04485 -0.00005 0.00000 -0.00023 -0.00023 2.04462 R16 2.05195 -0.00008 0.00000 -0.00046 -0.00046 2.05149 A1 1.99288 -0.00002 0.00000 0.00014 0.00013 1.99302 A2 2.10839 0.00015 0.00000 0.00165 0.00165 2.11004 A3 1.56518 -0.00003 0.00000 0.00008 0.00009 1.56527 A4 2.10497 -0.00004 0.00000 0.00069 0.00067 2.10564 A5 1.57458 0.00008 0.00000 -0.00154 -0.00153 1.57305 A6 1.92116 -0.00026 0.00000 -0.00436 -0.00438 1.91678 A7 2.11262 -0.00012 0.00000 -0.00264 -0.00267 2.10995 A8 2.10725 0.00003 0.00000 -0.00120 -0.00121 2.10603 A9 1.99371 0.00008 0.00000 -0.00021 -0.00023 1.99349 A10 1.38834 0.00051 0.00000 -0.00198 -0.00198 1.38636 A11 1.98045 -0.00013 0.00000 -0.00212 -0.00213 1.97832 A12 2.11328 -0.00005 0.00000 -0.00218 -0.00219 2.11108 A13 2.12373 0.00028 0.00000 0.00211 0.00211 2.12585 A14 1.43639 -0.00064 0.00000 -0.01457 -0.01455 1.42184 A15 2.09724 -0.00003 0.00000 -0.00053 -0.00054 2.09670 A16 2.10602 0.00017 0.00000 0.00128 0.00130 2.10732 A17 2.06588 -0.00012 0.00000 -0.00064 -0.00065 2.06522 A18 2.06450 0.00020 0.00000 0.00096 0.00096 2.06546 A19 2.10815 -0.00025 0.00000 -0.00118 -0.00118 2.10697 A20 2.09628 0.00005 0.00000 0.00041 0.00041 2.09670 A21 1.74677 -0.00031 0.00000 -0.00250 -0.00252 1.74425 A22 1.78316 -0.00012 0.00000 -0.00173 -0.00172 1.78144 A23 1.52650 0.00025 0.00000 -0.00018 -0.00017 1.52633 A24 2.10984 0.00016 0.00000 0.00102 0.00101 2.11085 A25 2.12454 -0.00007 0.00000 0.00060 0.00060 2.12514 A26 1.97830 -0.00002 0.00000 0.00017 0.00017 1.97847 D1 -0.01846 0.00019 0.00000 0.01606 0.01606 -0.00240 D2 2.70840 0.00017 0.00000 0.00451 0.00452 2.71292 D3 -2.72487 -0.00004 0.00000 0.00938 0.00937 -2.71550 D4 0.00199 -0.00006 0.00000 -0.00217 -0.00217 -0.00018 D5 1.76483 0.00006 0.00000 0.01399 0.01398 1.77881 D6 -1.79150 0.00003 0.00000 0.00244 0.00244 -1.78906 D7 3.06336 -0.00002 0.00000 -0.00633 -0.00633 3.05703 D8 -1.04047 0.00000 0.00000 -0.00682 -0.00682 -1.04729 D9 0.93777 0.00002 0.00000 -0.00676 -0.00676 0.93101 D10 -1.22695 -0.00004 0.00000 -0.00618 -0.00619 -1.23314 D11 0.95240 -0.00002 0.00000 -0.00668 -0.00668 0.94572 D12 2.93064 0.00001 0.00000 -0.00662 -0.00662 2.92402 D13 0.91838 -0.00011 0.00000 -0.00716 -0.00716 0.91122 D14 3.09774 -0.00009 0.00000 -0.00765 -0.00765 3.09008 D15 -1.20721 -0.00007 0.00000 -0.00759 -0.00759 -1.21480 D16 -1.57270 -0.00010 0.00000 -0.00532 -0.00532 -1.57802 D17 1.95848 -0.00007 0.00000 0.00571 0.00570 1.96418 D18 -0.86934 -0.00008 0.00000 0.00035 0.00034 -0.86900 D19 -1.38298 -0.00018 0.00000 -0.00395 -0.00394 -1.38692 D20 2.13670 -0.00045 0.00000 0.00263 0.00264 2.13935 D21 0.00965 -0.00022 0.00000 0.00184 0.00184 0.01149 D22 2.96903 -0.00010 0.00000 0.00245 0.00246 2.97149 D23 2.74477 0.00006 0.00000 -0.00511 -0.00512 2.73966 D24 -0.57903 0.00018 0.00000 -0.00450 -0.00450 -0.58353 D25 -2.95852 -0.00023 0.00000 -0.00518 -0.00518 -2.96371 D26 0.00267 -0.00023 0.00000 -0.00393 -0.00393 -0.00126 D27 0.00407 -0.00011 0.00000 -0.00458 -0.00457 -0.00051 D28 2.96526 -0.00011 0.00000 -0.00332 -0.00332 2.96194 D29 -1.04434 -0.00020 0.00000 0.00280 0.00280 -1.04154 D30 -2.97891 0.00010 0.00000 0.00628 0.00629 -2.97263 D31 0.58355 -0.00011 0.00000 0.00114 0.00114 0.58468 D32 1.91358 -0.00018 0.00000 0.00413 0.00413 1.91772 D33 -0.02099 0.00011 0.00000 0.00761 0.00762 -0.01337 D34 -2.74171 -0.00010 0.00000 0.00247 0.00247 -2.73925 Item Value Threshold Converged? Maximum Force 0.001026 0.000450 NO RMS Force 0.000262 0.000300 YES Maximum Displacement 0.017455 0.001800 NO RMS Displacement 0.006392 0.001200 NO Predicted change in Energy=-1.331597D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.331315 0.084864 0.026549 2 1 0 -2.047404 0.275030 0.816239 3 1 0 -1.495473 0.668145 -0.871542 4 6 0 -0.630948 -1.105263 -0.024744 5 1 0 -0.781851 -1.871832 0.724893 6 1 0 -0.235384 -1.473543 -0.963547 7 6 0 1.340164 -0.815176 0.688539 8 1 0 1.782224 -1.791234 0.538763 9 1 0 0.909540 -0.684877 1.676536 10 6 0 1.716526 0.261167 -0.088310 11 1 0 2.461158 0.135054 -0.873832 12 6 0 1.000724 1.475953 -0.033010 13 1 0 1.220904 2.240466 -0.777575 14 6 0 -0.092121 1.612994 0.798271 15 1 0 -0.735426 2.480489 0.733021 16 1 0 -0.147711 1.107077 1.757171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082846 0.000000 3 H 1.083389 1.818727 0.000000 4 C 1.381864 2.149141 2.146962 0.000000 5 H 2.149012 2.493789 3.083722 1.082754 0.000000 6 H 2.147088 3.083595 2.486587 1.083260 1.818816 7 C 2.895704 3.560965 3.560186 2.116177 2.370821 8 H 3.670999 4.360331 4.333682 2.571283 2.572085 9 H 2.887281 3.225686 3.755989 2.333277 2.274926 10 C 3.055096 3.871119 3.331068 2.716948 3.384209 11 H 3.898212 4.816955 3.992382 3.438089 4.135289 12 C 2.716079 3.384453 2.754394 3.053703 3.867771 13 H 3.436140 4.133403 3.140020 3.897437 4.814502 14 C 2.113371 2.369304 2.377059 2.890780 3.553185 15 H 2.567724 2.567540 2.537101 3.666435 4.352576 16 H 2.332572 2.277387 2.986512 2.881525 3.215840 6 7 8 9 10 6 H 0.000000 7 C 2.375960 0.000000 8 H 2.535470 1.081915 0.000000 9 H 2.983770 1.085611 1.811113 0.000000 10 C 2.754126 1.379730 2.147064 2.158913 0.000000 11 H 3.141173 2.144893 2.483337 3.095833 1.089691 12 C 3.330674 2.425927 3.407665 2.756818 1.411076 13 H 3.993648 3.391262 4.278134 3.831089 2.153684 14 C 3.556858 2.821257 3.894776 2.656103 2.425833 15 H 4.331600 3.895056 4.962249 3.689943 3.407645 16 H 3.750945 2.655334 3.689088 2.082158 2.756218 11 12 13 14 15 11 H 0.000000 12 C 2.153569 0.000000 13 H 2.445456 1.089650 0.000000 14 C 3.391087 1.379898 2.145006 0.000000 15 H 4.277989 2.147118 2.483292 1.081964 0.000000 16 H 3.830561 2.158638 3.095580 1.085601 1.811229 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 -1.464798 0.673799 -0.254837 2 1 0 -2.000985 1.224102 0.508201 3 1 0 -1.306971 1.226953 -1.172902 4 6 0 -1.447671 -0.707958 -0.253244 5 1 0 -1.968223 -1.269469 0.512319 6 1 0 -1.276373 -1.259444 -1.169743 7 6 0 0.398605 -1.406951 0.508909 8 1 0 0.299077 -2.478630 0.398743 9 1 0 0.078080 -1.042631 1.480036 10 6 0 1.269020 -0.689612 -0.285734 11 1 0 1.861748 -1.198353 -1.045525 12 6 0 1.250703 0.721345 -0.284445 13 1 0 1.830292 1.246899 -1.042869 14 6 0 0.360691 1.414051 0.510638 15 1 0 0.234165 2.483192 0.403056 16 1 0 0.049892 1.039336 1.480959 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3978282 3.8668797 2.4555469 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 144.0439684630 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\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\ex1_tsopafterfreezemint_dielsalder_pm6_+pop test2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.000124 -0.000217 0.007000 Ang= 0.80 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) = 0.112860874973 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 1.0054 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 0.000134261 -0.000068905 0.000010357 2 1 0.000042179 0.000013764 0.000009349 3 1 -0.000006643 -0.000020800 0.000006824 4 6 -0.000075742 -0.000001087 -0.000024071 5 1 0.000019705 -0.000001753 0.000000859 6 1 -0.000041146 -0.000011735 -0.000032475 7 6 -0.000068411 0.000088216 0.000041405 8 1 -0.000037492 -0.000002753 -0.000016433 9 1 0.000012699 0.000034338 -0.000066451 10 6 0.000030917 -0.000008124 0.000068848 11 1 0.000000649 -0.000008622 -0.000008169 12 6 -0.000050386 0.000003891 0.000039833 13 1 0.000002760 0.000002867 -0.000005998 14 6 0.000042432 -0.000003771 0.000000356 15 1 -0.000010364 -0.000015546 -0.000008805 16 1 0.000004582 0.000000020 -0.000015429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134261 RMS 0.000037988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120504 RMS 0.000036941 Search for a saddle point. Step number 11 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09923 0.00161 0.00688 0.00956 0.01424 Eigenvalues --- 0.02011 0.02158 0.02470 0.02749 0.02822 Eigenvalues --- 0.03118 0.03512 0.03671 0.03973 0.04354 Eigenvalues --- 0.05210 0.05853 0.06194 0.07496 0.08426 Eigenvalues --- 0.08704 0.09651 0.10195 0.10733 0.11049 Eigenvalues --- 0.11864 0.13717 0.14599 0.24928 0.25850 Eigenvalues --- 0.25935 0.26337 0.26987 0.27466 0.27746 Eigenvalues --- 0.27804 0.27960 0.28209 0.41496 0.64994 Eigenvalues --- 0.66164 0.70863 Eigenvectors required to have negative eigenvalues: R4 A14 D20 D3 D24 1 0.55190 0.31256 -0.25481 -0.23926 0.22786 D2 D17 D23 D31 D34 1 0.21710 -0.19963 0.19920 -0.18979 -0.16104 RFO step: Lambda0=2.454448186D-09 Lambda=-3.12113522D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00484809 RMS(Int)= 0.00001515 Iteration 2 RMS(Cart)= 0.00001749 RMS(Int)= 0.00000463 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04628 -0.00002 0.00000 -0.00025 -0.00025 2.04604 R2 2.04731 -0.00002 0.00000 -0.00034 -0.00034 2.04697 R3 2.61134 -0.00012 0.00000 -0.00025 -0.00026 2.61109 R4 3.99369 0.00000 0.00000 0.00884 0.00884 4.00253 R5 2.04611 -0.00004 0.00000 0.00025 0.00025 2.04636 R6 2.04706 0.00002 0.00000 0.00037 0.00037 2.04744 R7 4.29899 0.00002 0.00000 0.00602 0.00602 4.30501 R8 2.04452 -0.00001 0.00000 0.00008 0.00008 2.04460 R9 2.05151 -0.00010 0.00000 -0.00010 -0.00010 2.05141 R10 2.60731 -0.00005 0.00000 0.00036 0.00036 2.60767 R11 2.05922 0.00001 0.00000 -0.00013 -0.00013 2.05909 R12 2.66655 -0.00004 0.00000 0.00010 0.00011 2.66665 R13 2.05914 0.00001 0.00000 0.00010 0.00010 2.05924 R14 2.60763 -0.00008 0.00000 -0.00056 -0.00056 2.60707 R15 2.04462 -0.00001 0.00000 -0.00022 -0.00022 2.04440 R16 2.05149 -0.00001 0.00000 -0.00024 -0.00024 2.05125 A1 1.99302 0.00001 0.00000 0.00078 0.00077 1.99379 A2 2.11004 0.00000 0.00000 0.00011 0.00011 2.11015 A3 1.56527 -0.00007 0.00000 -0.00276 -0.00276 1.56251 A4 2.10564 -0.00001 0.00000 0.00070 0.00069 2.10634 A5 1.57305 0.00000 0.00000 -0.00373 -0.00373 1.56933 A6 1.91678 0.00008 0.00000 0.00240 0.00239 1.91916 A7 2.10995 -0.00003 0.00000 0.00019 0.00020 2.11015 A8 2.10603 0.00002 0.00000 -0.00061 -0.00062 2.10541 A9 1.99349 0.00002 0.00000 -0.00098 -0.00099 1.99250 A10 1.38636 -0.00002 0.00000 -0.00405 -0.00406 1.38230 A11 1.97832 0.00000 0.00000 0.00052 0.00052 1.97884 A12 2.11108 -0.00001 0.00000 0.00005 0.00005 2.11113 A13 2.12585 0.00001 0.00000 -0.00165 -0.00166 2.12419 A14 1.42184 0.00001 0.00000 -0.00533 -0.00533 1.41651 A15 2.09670 0.00001 0.00000 0.00040 0.00040 2.09711 A16 2.10732 -0.00003 0.00000 -0.00121 -0.00121 2.10611 A17 2.06522 0.00002 0.00000 0.00058 0.00058 2.06580 A18 2.06546 0.00002 0.00000 -0.00012 -0.00012 2.06534 A19 2.10697 -0.00005 0.00000 -0.00012 -0.00013 2.10685 A20 2.09670 0.00003 0.00000 0.00030 0.00030 2.09700 A21 1.74425 0.00002 0.00000 -0.00115 -0.00115 1.74310 A22 1.78144 -0.00001 0.00000 0.00011 0.00012 1.78156 A23 1.52633 -0.00002 0.00000 -0.00336 -0.00336 1.52297 A24 2.11085 0.00000 0.00000 0.00063 0.00063 2.11148 A25 2.12514 0.00000 0.00000 0.00058 0.00057 2.12571 A26 1.97847 0.00000 0.00000 0.00049 0.00048 1.97895 D1 -0.00240 0.00000 0.00000 0.00877 0.00877 0.00637 D2 2.71292 0.00001 0.00000 0.00467 0.00467 2.71759 D3 -2.71550 0.00001 0.00000 0.00425 0.00425 -2.71125 D4 -0.00018 0.00002 0.00000 0.00015 0.00015 -0.00003 D5 1.77881 -0.00004 0.00000 0.00698 0.00698 1.78579 D6 -1.78906 -0.00003 0.00000 0.00288 0.00287 -1.78618 D7 3.05703 -0.00001 0.00000 -0.00687 -0.00687 3.05016 D8 -1.04729 0.00000 0.00000 -0.00658 -0.00658 -1.05388 D9 0.93101 0.00000 0.00000 -0.00680 -0.00680 0.92421 D10 -1.23314 0.00000 0.00000 -0.00607 -0.00607 -1.23921 D11 0.94572 0.00000 0.00000 -0.00578 -0.00578 0.93994 D12 2.92402 0.00000 0.00000 -0.00600 -0.00600 2.91803 D13 0.91122 0.00001 0.00000 -0.00636 -0.00636 0.90486 D14 3.09008 0.00001 0.00000 -0.00607 -0.00607 3.08401 D15 -1.21480 0.00001 0.00000 -0.00628 -0.00629 -1.22109 D16 -1.57802 0.00012 0.00000 0.00533 0.00533 -1.57268 D17 1.96418 0.00011 0.00000 0.00912 0.00912 1.97331 D18 -0.86900 0.00002 0.00000 -0.00524 -0.00522 -0.87422 D19 -1.38692 0.00008 0.00000 0.00460 0.00460 -1.38231 D20 2.13935 0.00008 0.00000 0.00750 0.00750 2.14684 D21 0.01149 0.00001 0.00000 0.00197 0.00197 0.01346 D22 2.97149 -0.00001 0.00000 0.00056 0.00056 2.97204 D23 2.73966 0.00001 0.00000 -0.00109 -0.00108 2.73857 D24 -0.58353 -0.00001 0.00000 -0.00249 -0.00249 -0.58602 D25 -2.96371 0.00003 0.00000 0.00363 0.00364 -2.96007 D26 -0.00126 0.00002 0.00000 0.00400 0.00401 0.00275 D27 -0.00051 0.00000 0.00000 0.00224 0.00224 0.00173 D28 2.96194 0.00000 0.00000 0.00261 0.00261 2.96456 D29 -1.04154 0.00002 0.00000 0.00194 0.00195 -1.03959 D30 -2.97263 0.00002 0.00000 0.00236 0.00236 -2.97027 D31 0.58468 0.00001 0.00000 -0.00267 -0.00267 0.58202 D32 1.91772 0.00001 0.00000 0.00228 0.00228 1.92000 D33 -0.01337 0.00001 0.00000 0.00269 0.00269 -0.01068 D34 -2.73925 0.00000 0.00000 -0.00234 -0.00234 -2.74158 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.013862 0.001800 NO RMS Displacement 0.004855 0.001200 NO Predicted change in Energy=-1.560294D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.330456 0.081432 0.029041 2 1 0 -2.041325 0.270263 0.823574 3 1 0 -1.498227 0.667581 -0.866294 4 6 0 -0.629003 -1.107646 -0.027791 5 1 0 -0.779608 -1.878381 0.717814 6 1 0 -0.235845 -1.472190 -0.969286 7 6 0 1.335534 -0.813729 0.689169 8 1 0 1.776530 -1.790673 0.541752 9 1 0 0.904280 -0.680299 1.676416 10 6 0 1.716515 0.261566 -0.087217 11 1 0 2.462358 0.133687 -0.871211 12 6 0 1.001813 1.477147 -0.033754 13 1 0 1.222542 2.240141 -0.779789 14 6 0 -0.090110 1.616551 0.797856 15 1 0 -0.734330 2.483064 0.730524 16 1 0 -0.147063 1.110802 1.756619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082716 0.000000 3 H 1.083210 1.818921 0.000000 4 C 1.381728 2.148978 2.147107 0.000000 5 H 2.149118 2.493950 3.083461 1.082886 0.000000 6 H 2.146758 3.083868 2.486530 1.083456 1.818509 7 C 2.888700 3.549124 3.555833 2.111830 2.368150 8 H 3.663470 4.347746 4.330085 2.564663 2.563695 9 H 2.878911 3.210529 3.748893 2.331932 2.278114 10 C 3.054504 3.866649 3.332622 2.716565 3.384978 11 H 3.898541 4.813950 3.996411 3.436391 4.133252 12 C 2.718721 3.384120 2.756577 3.056264 3.872710 13 H 3.439772 4.135701 3.143726 3.898897 4.818054 14 C 2.118048 2.370737 2.377548 2.897128 3.563196 15 H 2.572019 2.571650 2.535615 3.671421 4.361699 16 H 2.333355 2.272731 2.983582 2.887542 3.227142 6 7 8 9 10 6 H 0.000000 7 C 2.377662 0.000000 8 H 2.536596 1.081956 0.000000 9 H 2.987761 1.085561 1.811412 0.000000 10 C 2.756023 1.379920 2.147298 2.158063 0.000000 11 H 3.141459 2.145254 2.483946 3.095252 1.089625 12 C 3.332507 2.425304 3.407351 2.754772 1.411132 13 H 3.993019 3.390683 4.277948 3.829256 2.153700 14 C 3.561510 2.819670 3.893471 2.652584 2.425538 15 H 4.333805 3.892929 4.960331 3.686003 3.407403 16 H 3.756366 2.653557 3.687095 2.078412 2.755695 11 12 13 14 15 11 H 0.000000 12 C 2.153929 0.000000 13 H 2.445945 1.089702 0.000000 14 C 3.391131 1.379604 2.144968 0.000000 15 H 4.278310 2.147133 2.483828 1.081849 0.000000 16 H 3.830055 2.158601 3.095899 1.085472 1.811313 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 -1.442208 0.719890 -0.252926 2 1 0 -1.955481 1.285455 0.514511 3 1 0 -1.267279 1.270638 -1.169125 4 6 0 -1.470788 -0.661540 -0.255156 5 1 0 -2.012025 -1.207843 0.507248 6 1 0 -1.318617 -1.215358 -1.173855 7 6 0 0.347006 -1.415438 0.511062 8 1 0 0.209493 -2.483324 0.404582 9 1 0 0.040370 -1.036213 1.480911 10 6 0 1.244696 -0.732550 -0.283919 11 1 0 1.819672 -1.264268 -1.041521 12 6 0 1.275991 0.678233 -0.286201 13 1 0 1.872787 1.181095 -1.046736 14 6 0 0.412308 1.403475 0.508396 15 1 0 0.321113 2.475746 0.397422 16 1 0 0.087942 1.041654 1.479026 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4007070 3.8645875 2.4554590 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 144.0466482768 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\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\ex1_tsopafterfreezemint_dielsalder_pm6_+pop test2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999855 0.000720 -0.000023 0.017031 Ang= 1.95 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) = 0.112861661894 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 1.0054 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 -0.000070964 -0.000046163 -0.000002507 2 1 -0.000047684 -0.000008448 -0.000030357 3 1 0.000010159 0.000002264 -0.000009053 4 6 -0.000054193 0.000115782 -0.000044587 5 1 0.000043518 0.000044714 0.000040029 6 1 0.000013367 0.000023516 0.000019578 7 6 0.000153595 -0.000056343 -0.000013961 8 1 0.000047956 0.000010089 0.000014810 9 1 -0.000026718 -0.000048780 0.000057428 10 6 -0.000064652 -0.000089857 -0.000046355 11 1 -0.000011116 0.000001149 0.000003718 12 6 -0.000052418 0.000036540 0.000042373 13 1 0.000008928 0.000012069 0.000022974 14 6 0.000021618 -0.000019334 -0.000081984 15 1 0.000008587 0.000003782 0.000014610 16 1 0.000020019 0.000019018 0.000013281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153595 RMS 0.000045989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000144964 RMS 0.000042941 Search for a saddle point. Step number 12 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09890 0.00143 0.00809 0.00960 0.01451 Eigenvalues --- 0.02009 0.02171 0.02484 0.02750 0.02836 Eigenvalues --- 0.03132 0.03558 0.03674 0.03971 0.04352 Eigenvalues --- 0.05221 0.05858 0.06304 0.07492 0.08420 Eigenvalues --- 0.08705 0.09681 0.10203 0.10735 0.11057 Eigenvalues --- 0.11890 0.13714 0.14644 0.24934 0.25851 Eigenvalues --- 0.25936 0.26338 0.27002 0.27466 0.27751 Eigenvalues --- 0.27806 0.27969 0.28216 0.41525 0.65004 Eigenvalues --- 0.66165 0.70882 Eigenvectors required to have negative eigenvalues: R4 A14 D20 D3 D24 1 0.56353 0.30604 -0.24576 -0.23499 0.22333 D2 D23 D31 D17 D34 1 0.22181 0.19620 -0.19325 -0.19073 -0.16429 RFO step: Lambda0=1.325472421D-07 Lambda=-3.14181985D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00334613 RMS(Int)= 0.00000713 Iteration 2 RMS(Cart)= 0.00000812 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04604 0.00001 0.00000 0.00015 0.00015 2.04619 R2 2.04697 0.00001 0.00000 0.00023 0.00023 2.04720 R3 2.61109 -0.00004 0.00000 0.00005 0.00005 2.61114 R4 4.00253 0.00002 0.00000 -0.00641 -0.00642 3.99611 R5 2.04636 0.00007 0.00000 -0.00017 -0.00017 2.04619 R6 2.04744 -0.00002 0.00000 -0.00025 -0.00025 2.04718 R7 4.30501 -0.00001 0.00000 -0.00585 -0.00585 4.29916 R8 2.04460 0.00001 0.00000 -0.00008 -0.00008 2.04452 R9 2.05141 0.00008 0.00000 -0.00003 -0.00003 2.05138 R10 2.60767 -0.00002 0.00000 -0.00030 -0.00030 2.60737 R11 2.05909 -0.00001 0.00000 0.00008 0.00008 2.05917 R12 2.66665 0.00009 0.00000 -0.00003 -0.00003 2.66663 R13 2.05924 -0.00001 0.00000 -0.00007 -0.00007 2.05917 R14 2.60707 -0.00004 0.00000 0.00033 0.00033 2.60740 R15 2.04440 0.00000 0.00000 0.00013 0.00013 2.04453 R16 2.05125 0.00000 0.00000 0.00017 0.00017 2.05142 A1 1.99379 -0.00001 0.00000 -0.00055 -0.00055 1.99324 A2 2.11015 0.00003 0.00000 0.00001 0.00001 2.11017 A3 1.56251 0.00006 0.00000 0.00129 0.00129 1.56380 A4 2.10634 -0.00002 0.00000 -0.00065 -0.00065 2.10569 A5 1.56933 0.00004 0.00000 0.00300 0.00300 1.57233 A6 1.91916 -0.00010 0.00000 -0.00124 -0.00125 1.91791 A7 2.11015 0.00005 0.00000 -0.00005 -0.00005 2.11010 A8 2.10541 -0.00005 0.00000 0.00037 0.00037 2.10578 A9 1.99250 0.00000 0.00000 0.00080 0.00080 1.99329 A10 1.38230 0.00011 0.00000 0.00337 0.00337 1.38566 A11 1.97884 0.00000 0.00000 -0.00017 -0.00017 1.97867 A12 2.11113 0.00001 0.00000 0.00004 0.00004 2.11117 A13 2.12419 0.00000 0.00000 0.00100 0.00100 2.12519 A14 1.41651 -0.00001 0.00000 0.00383 0.00383 1.42033 A15 2.09711 -0.00002 0.00000 -0.00023 -0.00023 2.09688 A16 2.10611 0.00005 0.00000 0.00068 0.00068 2.10679 A17 2.06580 -0.00003 0.00000 -0.00032 -0.00032 2.06548 A18 2.06534 -0.00001 0.00000 0.00014 0.00015 2.06548 A19 2.10685 0.00005 0.00000 -0.00007 -0.00007 2.10678 A20 2.09700 -0.00003 0.00000 -0.00011 -0.00010 2.09689 A21 1.74310 0.00001 0.00000 0.00082 0.00082 1.74393 A22 1.78156 -0.00002 0.00000 -0.00020 -0.00019 1.78137 A23 1.52297 0.00003 0.00000 0.00246 0.00246 1.52543 A24 2.11148 0.00001 0.00000 -0.00032 -0.00032 2.11117 A25 2.12571 -0.00002 0.00000 -0.00054 -0.00054 2.12517 A26 1.97895 0.00000 0.00000 -0.00033 -0.00034 1.97861 D1 0.00637 -0.00002 0.00000 -0.00693 -0.00693 -0.00056 D2 2.71759 -0.00002 0.00000 -0.00368 -0.00368 2.71391 D3 -2.71125 -0.00003 0.00000 -0.00353 -0.00353 -2.71478 D4 -0.00003 -0.00002 0.00000 -0.00028 -0.00028 -0.00031 D5 1.78579 0.00000 0.00000 -0.00615 -0.00615 1.77964 D6 -1.78618 0.00000 0.00000 -0.00290 -0.00290 -1.78908 D7 3.05016 0.00000 0.00000 0.00496 0.00495 3.05511 D8 -1.05388 0.00001 0.00000 0.00486 0.00485 -1.04902 D9 0.92421 0.00001 0.00000 0.00503 0.00503 0.92924 D10 -1.23921 -0.00001 0.00000 0.00437 0.00437 -1.23484 D11 0.93994 0.00000 0.00000 0.00427 0.00427 0.94422 D12 2.91803 0.00000 0.00000 0.00444 0.00444 2.92247 D13 0.90486 -0.00004 0.00000 0.00467 0.00467 0.90953 D14 3.08401 -0.00002 0.00000 0.00457 0.00457 3.08859 D15 -1.22109 -0.00002 0.00000 0.00474 0.00474 -1.21634 D16 -1.57268 -0.00011 0.00000 -0.00264 -0.00264 -1.57532 D17 1.97331 -0.00010 0.00000 -0.00561 -0.00561 1.96769 D18 -0.87422 -0.00005 0.00000 0.00348 0.00349 -0.87073 D19 -1.38231 -0.00012 0.00000 -0.00251 -0.00251 -1.38482 D20 2.14684 -0.00014 0.00000 -0.00480 -0.00480 2.14204 D21 0.01346 -0.00003 0.00000 -0.00135 -0.00135 0.01211 D22 2.97204 0.00000 0.00000 -0.00053 -0.00053 2.97151 D23 2.73857 0.00000 0.00000 0.00110 0.00110 2.73967 D24 -0.58602 0.00002 0.00000 0.00191 0.00191 -0.58411 D25 -2.96007 -0.00005 0.00000 -0.00265 -0.00265 -2.96272 D26 0.00275 -0.00004 0.00000 -0.00284 -0.00284 -0.00009 D27 0.00173 -0.00002 0.00000 -0.00185 -0.00184 -0.00011 D28 2.96456 -0.00001 0.00000 -0.00203 -0.00203 2.96253 D29 -1.03959 -0.00004 0.00000 -0.00122 -0.00122 -1.04081 D30 -2.97027 -0.00003 0.00000 -0.00143 -0.00143 -2.97170 D31 0.58202 0.00000 0.00000 0.00213 0.00213 0.58414 D32 1.92000 -0.00002 0.00000 -0.00138 -0.00138 1.91862 D33 -0.01068 -0.00002 0.00000 -0.00159 -0.00159 -0.01227 D34 -2.74158 0.00002 0.00000 0.00196 0.00196 -2.73962 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.010072 0.001800 NO RMS Displacement 0.003344 0.001200 NO Predicted change in Energy=-1.504711D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.330696 0.083737 0.027193 2 1 0 -2.044934 0.273917 0.818486 3 1 0 -1.496136 0.667575 -0.870232 4 6 0 -0.630408 -1.106236 -0.025807 5 1 0 -0.780621 -1.873671 0.723144 6 1 0 -0.236314 -1.473778 -0.965589 7 6 0 1.338523 -0.814529 0.688683 8 1 0 1.779978 -1.790973 0.539636 9 1 0 0.907484 -0.683054 1.676266 10 6 0 1.716555 0.261425 -0.087947 11 1 0 2.461516 0.134691 -0.873025 12 6 0 1.001122 1.476499 -0.033122 13 1 0 1.221590 2.240709 -0.777935 14 6 0 -0.091482 1.613983 0.798201 15 1 0 -0.735308 2.480997 0.732444 16 1 0 -0.147264 1.108023 1.757023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082796 0.000000 3 H 1.083333 1.818767 0.000000 4 C 1.381755 2.149078 2.146845 0.000000 5 H 2.149040 2.493935 3.083624 1.082796 0.000000 6 H 2.146891 3.083580 2.486290 1.083323 1.818791 7 C 2.892953 3.556592 3.558390 2.114776 2.369333 8 H 3.667892 4.355626 4.331871 2.568764 2.568498 9 H 2.883896 3.219992 3.753164 2.332648 2.275018 10 C 3.054598 3.869183 3.331413 2.717093 3.384138 11 H 3.897930 4.815463 3.993367 3.437684 4.134334 12 C 2.716762 3.383769 2.755250 3.054908 3.869132 13 H 3.437284 4.133643 3.141544 3.898414 4.815621 14 C 2.114653 2.369000 2.377479 2.892926 3.555879 15 H 2.568797 2.567825 2.536913 3.667995 4.354913 16 H 2.332806 2.275464 2.985954 2.883549 3.218780 6 7 8 9 10 6 H 0.000000 7 C 2.377254 0.000000 8 H 2.536090 1.081915 0.000000 9 H 2.985451 1.085542 1.811259 0.000000 10 C 2.755882 1.379761 2.147142 2.158491 0.000000 11 H 3.142297 2.145009 2.483603 3.095579 1.089668 12 C 3.332398 2.425624 3.407498 2.755802 1.411118 13 H 3.994760 3.391035 4.278112 3.830164 2.153750 14 C 3.558961 2.820387 3.893962 2.654300 2.425628 15 H 4.332730 3.893993 4.961206 3.687924 3.407517 16 H 3.753164 2.654264 3.687881 2.080137 2.755805 11 12 13 14 15 11 H 0.000000 12 C 2.153750 0.000000 13 H 2.445766 1.089665 0.000000 14 C 3.391033 1.379777 2.145029 0.000000 15 H 4.278126 2.147159 2.483632 1.081919 0.000000 16 H 3.830177 2.158514 3.095602 1.085563 1.811247 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 -1.456090 0.691351 -0.254299 2 1 0 -1.983431 1.248050 0.510191 3 1 0 -1.292035 1.243137 -1.172029 4 6 0 -1.456844 -0.690405 -0.253770 5 1 0 -1.984385 -1.245884 0.511469 6 1 0 -1.293691 -1.243152 -1.171070 7 6 0 0.379231 -1.410365 0.509617 8 1 0 0.265084 -2.480713 0.400686 9 1 0 0.063806 -1.040258 1.480148 10 6 0 1.260023 -0.705914 -0.285175 11 1 0 1.845986 -1.223336 -1.044318 12 6 0 1.260463 0.705204 -0.285021 13 1 0 1.846830 1.222429 -1.043981 14 6 0 0.380025 1.410021 0.509866 15 1 0 0.266669 2.480493 0.401286 16 1 0 0.064315 1.039879 1.480314 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993179 3.8661539 2.4557152 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 144.0477419477 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\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\ex1_tsopafterfreezemint_dielsalder_pm6_+pop test2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 -0.000458 0.000001 -0.010581 Ang= -1.21 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) = 0.112860195278 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 1.0054 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 -0.000010409 -0.000003196 -0.000001872 2 1 -0.000001807 -0.000002935 0.000001264 3 1 -0.000001900 0.000002133 0.000000542 4 6 0.000002379 0.000009851 0.000003864 5 1 -0.000004964 -0.000005009 -0.000005399 6 1 0.000002002 0.000000905 -0.000000679 7 6 0.000000250 -0.000007542 -0.000010375 8 1 0.000007168 0.000000495 0.000002845 9 1 0.000004954 -0.000000495 0.000013294 10 6 -0.000005222 0.000002694 -0.000002871 11 1 0.000000167 0.000001302 0.000001934 12 6 -0.000001510 -0.000004742 0.000007468 13 1 -0.000000795 -0.000000323 0.000000621 14 6 0.000008670 0.000002751 -0.000010264 15 1 0.000001354 0.000000736 -0.000002745 16 1 -0.000000337 0.000003375 0.000002372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013294 RMS 0.000004823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011808 RMS 0.000003748 Search for a saddle point. Step number 13 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09815 0.00211 0.00795 0.00973 0.01449 Eigenvalues --- 0.02007 0.02209 0.02508 0.02751 0.02846 Eigenvalues --- 0.03153 0.03607 0.03689 0.03978 0.04351 Eigenvalues --- 0.05228 0.05864 0.06481 0.07439 0.08422 Eigenvalues --- 0.08711 0.09706 0.10216 0.10744 0.11061 Eigenvalues --- 0.11906 0.13714 0.14704 0.24940 0.25851 Eigenvalues --- 0.25936 0.26343 0.27014 0.27467 0.27753 Eigenvalues --- 0.27807 0.27976 0.28227 0.41544 0.65003 Eigenvalues --- 0.66171 0.70910 Eigenvectors required to have negative eigenvalues: R4 A14 D20 D3 D24 1 0.56174 0.30765 -0.24319 -0.23634 0.22549 D2 D23 D31 D17 D34 1 0.22292 0.19946 -0.19225 -0.18835 -0.16350 RFO step: Lambda0=4.418166943D-10 Lambda=-4.57213651D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00057461 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R2 2.04720 0.00000 0.00000 -0.00001 -0.00001 2.04719 R3 2.61114 0.00000 0.00000 0.00002 0.00002 2.61116 R4 3.99611 0.00001 0.00000 0.00025 0.00025 3.99637 R5 2.04619 0.00000 0.00000 0.00001 0.00001 2.04620 R6 2.04718 0.00000 0.00000 0.00003 0.00003 2.04721 R7 4.29916 0.00001 0.00000 0.00066 0.00066 4.29982 R8 2.04452 0.00000 0.00000 0.00002 0.00002 2.04454 R9 2.05138 0.00001 0.00000 0.00004 0.00004 2.05142 R10 2.60737 0.00000 0.00000 0.00002 0.00002 2.60739 R11 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R12 2.66663 0.00000 0.00000 -0.00003 -0.00003 2.66659 R13 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R14 2.60740 -0.00001 0.00000 -0.00003 -0.00003 2.60737 R15 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 R16 2.05142 0.00000 0.00000 -0.00001 -0.00001 2.05140 A1 1.99324 0.00000 0.00000 0.00002 0.00002 1.99326 A2 2.11017 0.00000 0.00000 -0.00004 -0.00004 2.11012 A3 1.56380 0.00001 0.00000 0.00025 0.00025 1.56404 A4 2.10569 0.00000 0.00000 0.00007 0.00007 2.10576 A5 1.57233 0.00000 0.00000 -0.00033 -0.00033 1.57201 A6 1.91791 -0.00001 0.00000 -0.00004 -0.00004 1.91787 A7 2.11010 0.00001 0.00000 0.00004 0.00004 2.11014 A8 2.10578 -0.00001 0.00000 -0.00008 -0.00008 2.10570 A9 1.99329 0.00000 0.00000 -0.00005 -0.00005 1.99324 A10 1.38566 0.00001 0.00000 -0.00013 -0.00013 1.38553 A11 1.97867 0.00000 0.00000 -0.00007 -0.00007 1.97860 A12 2.11117 0.00000 0.00000 -0.00007 -0.00007 2.11110 A13 2.12519 0.00000 0.00000 0.00003 0.00003 2.12521 A14 1.42033 0.00000 0.00000 -0.00046 -0.00046 1.41987 A15 2.09688 0.00000 0.00000 -0.00004 -0.00004 2.09684 A16 2.10679 0.00001 0.00000 0.00008 0.00008 2.10687 A17 2.06548 0.00000 0.00000 -0.00004 -0.00004 2.06544 A18 2.06548 0.00000 0.00000 -0.00005 -0.00005 2.06544 A19 2.10678 0.00001 0.00000 0.00011 0.00011 2.10689 A20 2.09689 0.00000 0.00000 -0.00006 -0.00006 2.09683 A21 1.74393 0.00000 0.00000 0.00013 0.00013 1.74405 A22 1.78137 0.00000 0.00000 -0.00005 -0.00005 1.78131 A23 1.52543 0.00000 0.00000 -0.00011 -0.00011 1.52532 A24 2.11117 0.00000 0.00000 -0.00006 -0.00006 2.11111 A25 2.12517 0.00000 0.00000 0.00005 0.00005 2.12522 A26 1.97861 0.00000 0.00000 0.00002 0.00002 1.97863 D1 -0.00056 0.00000 0.00000 0.00079 0.00079 0.00023 D2 2.71391 0.00000 0.00000 0.00054 0.00054 2.71445 D3 -2.71478 0.00000 0.00000 0.00064 0.00064 -2.71414 D4 -0.00031 0.00000 0.00000 0.00039 0.00039 0.00007 D5 1.77964 0.00000 0.00000 0.00105 0.00105 1.78069 D6 -1.78908 0.00000 0.00000 0.00080 0.00080 -1.78828 D7 3.05511 0.00000 0.00000 -0.00102 -0.00102 3.05409 D8 -1.04902 0.00000 0.00000 -0.00105 -0.00105 -1.05007 D9 0.92924 0.00000 0.00000 -0.00106 -0.00106 0.92817 D10 -1.23484 0.00000 0.00000 -0.00100 -0.00100 -1.23583 D11 0.94422 0.00000 0.00000 -0.00103 -0.00103 0.94319 D12 2.92247 0.00000 0.00000 -0.00104 -0.00104 2.92144 D13 0.90953 -0.00001 0.00000 -0.00107 -0.00107 0.90846 D14 3.08859 0.00000 0.00000 -0.00110 -0.00110 3.08748 D15 -1.21634 0.00000 0.00000 -0.00111 -0.00111 -1.21745 D16 -1.57532 -0.00001 0.00000 0.00015 0.00015 -1.57517 D17 1.96769 -0.00001 0.00000 0.00040 0.00040 1.96809 D18 -0.87073 0.00000 0.00000 -0.00065 -0.00065 -0.87138 D19 -1.38482 -0.00001 0.00000 -0.00025 -0.00025 -1.38507 D20 2.14204 -0.00001 0.00000 0.00008 0.00008 2.14212 D21 0.01211 0.00000 0.00000 0.00024 0.00024 0.01235 D22 2.97151 0.00000 0.00000 0.00025 0.00025 2.97177 D23 2.73967 0.00000 0.00000 -0.00012 -0.00012 2.73956 D24 -0.58411 0.00000 0.00000 -0.00010 -0.00010 -0.58421 D25 -2.96272 0.00000 0.00000 0.00016 0.00016 -2.96257 D26 -0.00009 0.00000 0.00000 0.00018 0.00018 0.00009 D27 -0.00011 0.00000 0.00000 0.00017 0.00017 0.00006 D28 2.96253 0.00000 0.00000 0.00019 0.00019 2.96272 D29 -1.04081 0.00000 0.00000 0.00013 0.00013 -1.04068 D30 -2.97170 0.00000 0.00000 0.00013 0.00013 -2.97157 D31 0.58414 0.00000 0.00000 0.00009 0.00009 0.58423 D32 1.91862 0.00000 0.00000 0.00015 0.00015 1.91877 D33 -0.01227 0.00000 0.00000 0.00015 0.00015 -0.01212 D34 -2.73962 0.00000 0.00000 0.00011 0.00011 -2.73951 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001760 0.001800 YES RMS Displacement 0.000575 0.001200 YES Predicted change in Energy=-2.263965D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0828 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0833 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3818 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1147 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0828 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0833 -DE/DX = 0.0 ! ! R7 R(5,9) 2.275 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0819 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0855 -DE/DX = 0.0 ! ! R10 R(7,10) 1.3798 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0897 -DE/DX = 0.0 ! ! R12 R(10,12) 1.4111 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0897 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3798 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0819 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2041 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.9036 -DE/DX = 0.0 ! ! A3 A(2,1,14) 89.5991 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.6471 -DE/DX = 0.0 ! ! A5 A(3,1,14) 90.0881 -DE/DX = 0.0 ! ! A6 A(4,1,14) 109.8884 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.9 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.6523 -DE/DX = 0.0 ! ! A9 A(5,4,6) 114.2073 -DE/DX = 0.0 ! ! A10 A(4,5,9) 79.3926 -DE/DX = 0.0 ! ! A11 A(8,7,9) 113.3693 -DE/DX = 0.0 ! ! A12 A(8,7,10) 120.961 -DE/DX = 0.0 ! ! A13 A(9,7,10) 121.7642 -DE/DX = 0.0 ! ! A14 A(5,9,7) 81.3791 -DE/DX = 0.0 ! ! A15 A(7,10,11) 120.1424 -DE/DX = 0.0 ! ! A16 A(7,10,12) 120.7102 -DE/DX = 0.0 ! ! A17 A(11,10,12) 118.3432 -DE/DX = 0.0 ! ! A18 A(10,12,13) 118.3435 -DE/DX = 0.0 ! ! A19 A(10,12,14) 120.7094 -DE/DX = 0.0 ! ! A20 A(13,12,14) 120.1432 -DE/DX = 0.0 ! ! A21 A(1,14,12) 99.9196 -DE/DX = 0.0 ! ! A22 A(1,14,15) 102.0648 -DE/DX = 0.0 ! ! A23 A(1,14,16) 87.4007 -DE/DX = 0.0 ! ! A24 A(12,14,15) 120.961 -DE/DX = 0.0 ! ! A25 A(12,14,16) 121.7633 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.3662 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.032 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 155.4957 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -155.5456 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -0.018 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 101.9656 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -102.5068 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) 175.045 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -60.1045 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 53.2413 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) -70.7509 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) 54.0996 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 167.4454 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) 52.1124 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 176.9629 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -69.6913 -DE/DX = 0.0 ! ! D16 D(1,4,5,9) -90.2594 -DE/DX = 0.0 ! ! D17 D(6,4,5,9) 112.7406 -DE/DX = 0.0 ! ! D18 D(4,5,9,7) -49.8894 -DE/DX = 0.0 ! ! D19 D(8,7,9,5) -79.3445 -DE/DX = 0.0 ! ! D20 D(10,7,9,5) 122.7298 -DE/DX = 0.0 ! ! D21 D(8,7,10,11) 0.6938 -DE/DX = 0.0 ! ! D22 D(8,7,10,12) 170.2551 -DE/DX = 0.0 ! ! D23 D(9,7,10,11) 156.9717 -DE/DX = 0.0 ! ! D24 D(9,7,10,12) -33.4671 -DE/DX = 0.0 ! ! D25 D(7,10,12,13) -169.7514 -DE/DX = 0.0 ! ! D26 D(7,10,12,14) -0.005 -DE/DX = 0.0 ! ! D27 D(11,10,12,13) -0.0063 -DE/DX = 0.0 ! ! D28 D(11,10,12,14) 169.7402 -DE/DX = 0.0 ! ! D29 D(10,12,14,1) -59.6338 -DE/DX = 0.0 ! ! D30 D(10,12,14,15) -170.2657 -DE/DX = 0.0 ! ! D31 D(10,12,14,16) 33.4689 -DE/DX = 0.0 ! ! D32 D(13,12,14,1) 109.9287 -DE/DX = 0.0 ! ! D33 D(13,12,14,15) -0.7032 -DE/DX = 0.0 ! ! D34 D(13,12,14,16) -156.9686 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.330696 0.083737 0.027193 2 1 0 -2.044934 0.273917 0.818486 3 1 0 -1.496136 0.667575 -0.870232 4 6 0 -0.630408 -1.106236 -0.025807 5 1 0 -0.780621 -1.873671 0.723144 6 1 0 -0.236314 -1.473778 -0.965589 7 6 0 1.338523 -0.814529 0.688683 8 1 0 1.779978 -1.790973 0.539636 9 1 0 0.907484 -0.683054 1.676266 10 6 0 1.716555 0.261425 -0.087947 11 1 0 2.461516 0.134691 -0.873025 12 6 0 1.001122 1.476499 -0.033122 13 1 0 1.221590 2.240709 -0.777935 14 6 0 -0.091482 1.613983 0.798201 15 1 0 -0.735308 2.480997 0.732444 16 1 0 -0.147264 1.108023 1.757023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082796 0.000000 3 H 1.083333 1.818767 0.000000 4 C 1.381755 2.149078 2.146845 0.000000 5 H 2.149040 2.493935 3.083624 1.082796 0.000000 6 H 2.146891 3.083580 2.486290 1.083323 1.818791 7 C 2.892953 3.556592 3.558390 2.114776 2.369333 8 H 3.667892 4.355626 4.331871 2.568764 2.568498 9 H 2.883896 3.219992 3.753164 2.332648 2.275018 10 C 3.054598 3.869183 3.331413 2.717093 3.384138 11 H 3.897930 4.815463 3.993367 3.437684 4.134334 12 C 2.716762 3.383769 2.755250 3.054908 3.869132 13 H 3.437284 4.133643 3.141544 3.898414 4.815621 14 C 2.114653 2.369000 2.377479 2.892926 3.555879 15 H 2.568797 2.567825 2.536913 3.667995 4.354913 16 H 2.332806 2.275464 2.985954 2.883549 3.218780 6 7 8 9 10 6 H 0.000000 7 C 2.377254 0.000000 8 H 2.536090 1.081915 0.000000 9 H 2.985451 1.085542 1.811259 0.000000 10 C 2.755882 1.379761 2.147142 2.158491 0.000000 11 H 3.142297 2.145009 2.483603 3.095579 1.089668 12 C 3.332398 2.425624 3.407498 2.755802 1.411118 13 H 3.994760 3.391035 4.278112 3.830164 2.153750 14 C 3.558961 2.820387 3.893962 2.654300 2.425628 15 H 4.332730 3.893993 4.961206 3.687924 3.407517 16 H 3.753164 2.654264 3.687881 2.080137 2.755805 11 12 13 14 15 11 H 0.000000 12 C 2.153750 0.000000 13 H 2.445766 1.089665 0.000000 14 C 3.391033 1.379777 2.145029 0.000000 15 H 4.278126 2.147159 2.483632 1.081919 0.000000 16 H 3.830177 2.158514 3.095602 1.085563 1.811247 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 -1.456090 0.691351 -0.254299 2 1 0 -1.983431 1.248050 0.510191 3 1 0 -1.292035 1.243137 -1.172029 4 6 0 -1.456844 -0.690405 -0.253770 5 1 0 -1.984385 -1.245884 0.511469 6 1 0 -1.293691 -1.243152 -1.171070 7 6 0 0.379231 -1.410365 0.509617 8 1 0 0.265084 -2.480713 0.400686 9 1 0 0.063806 -1.040258 1.480148 10 6 0 1.260023 -0.705914 -0.285175 11 1 0 1.845986 -1.223336 -1.044318 12 6 0 1.260463 0.705204 -0.285021 13 1 0 1.846830 1.222429 -1.043981 14 6 0 0.380025 1.410021 0.509866 15 1 0 0.266669 2.480493 0.401286 16 1 0 0.064315 1.039879 1.480314 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993179 3.8661539 2.4557152 ********************************************************************** 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 -- -1.05767 -0.95267 -0.92621 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50174 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18494 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05767 -0.95267 -0.92621 -0.80596 -0.75185 1 1 C 1S 0.27706 0.50617 -0.11933 -0.12809 -0.40898 2 1PX 0.04590 -0.04493 -0.03286 0.05742 0.03680 3 1PY -0.06287 -0.14399 -0.08518 0.08310 -0.27845 4 1PZ 0.01260 -0.00504 -0.01093 0.06220 0.00330 5 2 H 1S 0.11322 0.21068 -0.07934 -0.01907 -0.28971 6 3 H 1S 0.11893 0.19662 -0.08205 -0.05949 -0.27193 7 4 C 1S 0.27703 0.50617 0.11940 -0.12797 0.40901 8 1PX 0.04596 -0.04476 0.03278 0.05735 -0.03709 9 1PY 0.06285 0.14404 -0.08517 -0.08320 -0.27841 10 1PZ 0.01254 -0.00514 0.01093 0.06222 -0.00307 11 5 H 1S 0.11321 0.21068 0.07934 -0.01900 0.28970 12 6 H 1S 0.11891 0.19663 0.08211 -0.05938 0.27197 13 7 C 1S 0.34936 -0.08936 0.47059 0.36863 -0.04140 14 1PX 0.04149 -0.11786 0.05600 -0.05854 -0.16479 15 1PY 0.09845 -0.03979 -0.01115 -0.08492 -0.02301 16 1PZ -0.05783 0.03549 -0.05756 0.12103 0.05072 17 8 H 1S 0.12145 -0.01630 0.22681 0.21649 0.00732 18 9 H 1S 0.16155 -0.00776 0.17525 0.23629 0.03396 19 10 C 1S 0.42074 -0.30406 0.28781 -0.26966 -0.18316 20 1PX -0.08916 -0.01585 -0.08318 -0.14994 -0.01594 21 1PY 0.06854 -0.06942 -0.20464 -0.20388 0.12121 22 1PZ 0.05902 -0.01163 0.06469 0.17736 -0.00872 23 11 H 1S 0.13870 -0.12364 0.13518 -0.18308 -0.11908 24 12 C 1S 0.42075 -0.30401 -0.28786 -0.26961 0.18327 25 1PX -0.08921 -0.01583 0.08305 -0.14983 0.01611 26 1PY -0.06849 0.06946 -0.20466 0.20397 0.12109 27 1PZ 0.05900 -0.01161 -0.06471 0.17741 0.00871 28 13 H 1S 0.13871 -0.12362 -0.13520 -0.18305 0.11915 29 14 C 1S 0.34937 -0.08928 -0.47057 0.36869 0.04129 30 1PX 0.04143 -0.11783 -0.05604 -0.05845 0.16479 31 1PY -0.09847 0.03985 -0.01112 0.08494 -0.02314 32 1PZ -0.05785 0.03547 0.05757 0.12105 -0.05067 33 15 H 1S 0.12145 -0.01627 -0.22680 0.21652 -0.00739 34 16 H 1S 0.16155 -0.00774 -0.17522 0.23630 -0.03397 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61927 -0.58826 -0.53048 -0.51234 1 1 C 1S -0.14380 0.01031 -0.00302 -0.02073 -0.02210 2 1PX 0.03172 -0.00554 -0.20020 0.10994 -0.11541 3 1PY -0.09372 0.09565 0.04497 0.19066 0.56145 4 1PZ 0.04989 -0.13627 0.42612 -0.22209 0.02970 5 2 H 1S -0.07760 -0.02116 0.28217 -0.07453 0.25522 6 3 H 1S -0.12484 0.11908 -0.24205 0.19875 0.17003 7 4 C 1S 0.14382 0.01038 -0.00309 -0.02077 -0.02205 8 1PX -0.03195 -0.00565 -0.20013 0.10975 -0.11600 9 1PY -0.09362 -0.09580 -0.04437 -0.19093 -0.56132 10 1PZ -0.04956 -0.13630 0.42623 -0.22200 0.03013 11 5 H 1S 0.07771 -0.02120 0.28214 -0.07462 0.25519 12 6 H 1S 0.12466 0.11920 -0.24210 0.19874 0.17011 13 7 C 1S -0.23983 0.06009 -0.00917 -0.00425 -0.02879 14 1PX 0.14992 0.01538 -0.08313 -0.24093 0.00978 15 1PY 0.11917 -0.34622 -0.09870 -0.04811 0.04917 16 1PZ -0.25296 -0.15545 0.15890 0.30679 -0.14777 17 8 H 1S -0.18746 0.26313 0.05773 0.03526 -0.03399 18 9 H 1S -0.24388 -0.14811 0.10471 0.23682 -0.10521 19 10 C 1S 0.28062 0.00141 0.02502 -0.01988 0.01982 20 1PX 0.07043 0.13011 0.20764 0.18660 -0.14024 21 1PY -0.16659 -0.29728 0.03797 0.28602 0.05534 22 1PZ -0.11742 -0.23167 -0.13229 -0.16013 0.07088 23 11 H 1S 0.25962 0.24393 0.13826 0.04727 -0.10222 24 12 C 1S -0.28058 0.00135 0.02510 -0.01991 0.01974 25 1PX -0.07049 0.13029 0.20768 0.18638 -0.14030 26 1PY -0.16667 0.29721 -0.03803 -0.28613 -0.05530 27 1PZ 0.11739 -0.23155 -0.13241 -0.16013 0.07082 28 13 H 1S -0.25962 0.24387 0.13839 0.04720 -0.10227 29 14 C 1S 0.23979 0.06016 -0.00931 -0.00420 -0.02878 30 1PX -0.14987 0.01561 -0.08314 -0.24089 0.00971 31 1PY 0.11915 0.34626 0.09875 0.04815 -0.04889 32 1PZ 0.25307 -0.15526 0.15872 0.30684 -0.14794 33 15 H 1S 0.18741 0.26316 0.05771 0.03526 -0.03380 34 16 H 1S 0.24394 -0.14803 0.10453 0.23688 -0.10536 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46229 -0.46105 -0.44022 -0.42925 1 1 C 1S -0.02235 0.01005 0.00118 -0.00358 0.00033 2 1PX 0.00029 -0.30416 0.11707 0.16855 -0.15837 3 1PY -0.00366 0.03425 0.00198 0.10858 0.00120 4 1PZ -0.04556 -0.18748 -0.27121 0.04902 0.37582 5 2 H 1S -0.03505 0.02663 -0.20527 0.00866 0.28235 6 3 H 1S 0.02448 0.09015 0.20051 0.03149 -0.27946 7 4 C 1S 0.02237 0.01004 -0.00101 -0.00358 -0.00034 8 1PX -0.00024 -0.30236 -0.12119 0.16825 0.15863 9 1PY -0.00340 -0.03409 0.00171 -0.10873 0.00073 10 1PZ 0.04534 -0.19153 0.26848 0.04950 -0.37573 11 5 H 1S 0.03487 0.02339 0.20562 0.00903 -0.28243 12 6 H 1S -0.02444 0.09322 -0.19909 0.03115 0.27939 13 7 C 1S 0.05076 -0.00662 -0.05273 -0.00571 -0.01049 14 1PX 0.08772 0.31373 -0.11148 -0.07389 -0.10611 15 1PY 0.48464 0.04606 0.01198 0.32986 0.05732 16 1PZ 0.11769 0.22407 0.29644 0.03692 0.23679 17 8 H 1S -0.34734 -0.08449 -0.05460 -0.26959 -0.06286 18 9 H 1S 0.18671 0.08975 0.20125 0.15816 0.18469 19 10 C 1S 0.06365 0.02258 0.06571 -0.04701 0.02024 20 1PX -0.14273 0.28275 0.25327 -0.04280 0.14705 21 1PY 0.00405 -0.18474 -0.02711 -0.38707 0.00498 22 1PZ 0.20140 0.27762 -0.20474 -0.19817 -0.13783 23 11 H 1S -0.12695 0.05247 0.27315 0.22214 0.16213 24 12 C 1S -0.06366 0.02359 -0.06544 -0.04691 -0.02033 25 1PX 0.14290 0.28652 -0.24902 -0.04194 -0.14729 26 1PY 0.00408 0.18488 -0.02370 0.38714 0.00578 27 1PZ -0.20132 0.27472 0.20860 -0.19866 0.13728 28 13 H 1S 0.12701 0.05646 -0.27203 0.22281 -0.16167 29 14 C 1S -0.05075 -0.00740 0.05261 -0.00578 0.01050 30 1PX -0.08730 0.31208 0.11619 -0.07454 0.10585 31 1PY 0.48475 -0.04662 0.01097 -0.32996 0.05654 32 1PZ -0.11743 0.22848 -0.29296 0.03768 -0.23677 33 15 H 1S 0.34733 -0.08538 0.05304 -0.26978 0.06227 34 16 H 1S -0.18664 0.09277 -0.19969 0.15881 -0.18436 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03066 0.09826 1 1 C 1S -0.02528 0.07523 0.04532 0.07015 0.05849 2 1PX 0.21970 0.47650 0.21381 0.48731 0.34849 3 1PY -0.02243 0.09990 0.04202 0.07014 0.05619 4 1PZ 0.10959 0.18544 0.09077 0.19708 0.14652 5 2 H 1S -0.05222 0.01033 0.04862 -0.04306 0.00078 6 3 H 1S -0.07554 0.02373 0.04272 -0.03122 -0.00192 7 4 C 1S 0.02584 0.07500 0.04539 -0.07006 -0.05846 8 1PX -0.21624 0.47816 0.21441 -0.48705 -0.34848 9 1PY -0.02299 -0.10008 -0.04227 0.07042 0.05643 10 1PZ -0.10824 0.18608 0.09090 -0.19686 -0.14637 11 5 H 1S 0.05218 0.00985 0.04848 0.04304 -0.00083 12 6 H 1S 0.07577 0.02327 0.04276 0.03133 0.00197 13 7 C 1S -0.05766 -0.04426 -0.08127 0.01817 0.04924 14 1PX 0.46808 0.03350 0.47976 0.03052 -0.34792 15 1PY -0.16041 -0.03766 -0.14490 0.00632 0.09836 16 1PZ 0.26425 -0.04348 0.28362 0.02172 -0.17990 17 8 H 1S 0.04135 0.00856 0.00707 0.00186 0.02130 18 9 H 1S -0.00698 -0.09702 0.01197 0.07276 -0.01732 19 10 C 1S -0.00046 0.00638 -0.00425 -0.01679 0.05367 20 1PX 0.20788 0.34103 -0.22871 -0.34375 0.30372 21 1PY -0.03544 -0.02185 0.04743 0.00946 -0.00302 22 1PZ 0.25523 0.29568 -0.20886 -0.29260 0.29851 23 11 H 1S -0.05376 -0.00645 -0.03356 0.01097 -0.00102 24 12 C 1S 0.00051 0.00636 -0.00425 0.01676 -0.05369 25 1PX -0.20531 0.34255 -0.22910 0.34351 -0.30367 26 1PY -0.03512 0.02182 -0.04726 0.00911 -0.00276 27 1PZ -0.25302 0.29758 -0.20922 0.29240 -0.29855 28 13 H 1S 0.05369 -0.00685 -0.03353 -0.01099 0.00100 29 14 C 1S 0.05737 -0.04468 -0.08128 -0.01826 -0.04925 30 1PX -0.46788 0.03697 0.47983 -0.02995 0.34800 31 1PY -0.15972 0.03883 0.14448 0.00652 0.09806 32 1PZ -0.26462 -0.04151 0.28372 -0.02135 0.17997 33 15 H 1S -0.04128 0.00886 0.00710 -0.00186 -0.02128 34 16 H 1S 0.00626 -0.09706 0.01206 -0.07274 0.01732 21 22 23 24 25 V V V V V Eigenvalues -- 0.18494 0.19366 0.20970 0.21010 0.21629 1 1 C 1S -0.01087 0.00311 -0.20539 -0.02296 -0.01620 2 1PX -0.00022 0.01146 -0.06612 0.17295 -0.00050 3 1PY 0.02357 0.00176 0.62728 -0.02773 -0.01621 4 1PZ -0.00048 -0.00454 -0.03020 -0.39900 0.04775 5 2 H 1S -0.00908 0.00542 -0.16141 0.41408 -0.02798 6 3 H 1S -0.00326 -0.00744 -0.17026 -0.36406 0.06338 7 4 C 1S 0.01087 0.00308 0.20490 -0.02693 -0.01623 8 1PX 0.00025 0.01139 0.07019 0.17132 -0.00048 9 1PY 0.02358 -0.00196 0.62764 0.01489 0.01622 10 1PZ 0.00050 -0.00454 0.02182 -0.39959 0.04767 11 5 H 1S 0.00907 0.00533 0.16954 0.41074 -0.02796 12 6 H 1S 0.00330 -0.00751 0.16306 -0.36733 0.06334 13 7 C 1S 0.03954 -0.14396 -0.02942 -0.01836 -0.14531 14 1PX 0.13011 -0.22023 -0.00118 -0.00917 -0.10943 15 1PY 0.22582 -0.08919 0.00151 -0.04000 -0.40386 16 1PZ -0.02701 0.31189 -0.00565 -0.01833 -0.08004 17 8 H 1S 0.24688 0.04553 0.02629 -0.02851 -0.29821 18 9 H 1S -0.07517 -0.20589 0.01991 0.03849 0.28610 19 10 C 1S 0.14345 0.07211 -0.00599 0.02412 0.24174 20 1PX 0.05732 -0.29664 0.00653 -0.00120 -0.07227 21 1PY 0.56922 -0.06222 -0.03718 -0.01684 -0.15075 22 1PZ -0.04731 0.29517 0.00644 0.00450 0.06967 23 11 H 1S 0.11074 0.31072 -0.01464 -0.02062 -0.16599 24 12 C 1S -0.14341 0.07219 0.00647 0.02408 0.24225 25 1PX -0.05701 -0.29671 -0.00669 -0.00115 -0.07236 26 1PY 0.56927 0.06231 -0.03683 0.01764 0.15065 27 1PZ 0.04747 0.29519 -0.00625 0.00467 0.06979 28 13 H 1S -0.11074 0.31073 0.01436 -0.02093 -0.16618 29 14 C 1S -0.03958 -0.14401 0.02899 -0.01902 -0.14557 30 1PX -0.12998 -0.22023 0.00095 -0.00922 -0.10932 31 1PY 0.22596 0.08924 0.00236 0.03996 0.40409 32 1PZ 0.02708 0.31197 0.00537 -0.01829 -0.07974 33 15 H 1S -0.24691 0.04559 -0.02687 -0.02793 -0.29810 34 16 H 1S 0.07520 -0.20595 -0.01916 0.03880 0.28611 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23495 0.23825 1 1 C 1S 0.00719 -0.08899 0.09904 0.47086 -0.02661 2 1PX -0.01919 0.03852 -0.02245 -0.13201 -0.00499 3 1PY -0.00766 0.02375 0.06793 -0.03095 0.04032 4 1PZ -0.00280 -0.01454 -0.01957 0.06229 0.02914 5 2 H 1S -0.00310 0.07169 -0.07814 -0.40776 -0.02340 6 3 H 1S -0.00448 0.03595 -0.10338 -0.25312 0.01874 7 4 C 1S -0.00714 0.08899 0.09937 -0.47071 0.02676 8 1PX 0.01922 -0.03848 -0.02254 0.13193 0.00499 9 1PY -0.00770 0.02380 -0.06790 -0.03125 0.04018 10 1PZ 0.00270 0.01453 -0.01960 -0.06242 -0.02916 11 5 H 1S 0.00316 -0.07167 -0.07828 0.40769 0.02323 12 6 H 1S 0.00434 -0.03597 -0.10368 0.25289 -0.01885 13 7 C 1S -0.21344 0.16674 0.39966 -0.00825 0.18656 14 1PX -0.23204 -0.01933 -0.04593 -0.01072 -0.05113 15 1PY -0.03890 0.11595 -0.14266 0.01542 -0.36968 16 1PZ 0.34136 0.15124 0.14474 -0.01118 -0.00765 17 8 H 1S 0.14835 0.00162 -0.38444 0.00013 -0.43417 18 9 H 1S -0.20126 -0.31418 -0.32114 -0.00310 -0.02481 19 10 C 1S 0.35238 -0.34023 -0.00631 -0.07387 0.15160 20 1PX -0.24869 -0.13169 0.05832 -0.04253 -0.07850 21 1PY -0.03115 -0.05524 0.03311 0.00475 0.28429 22 1PZ 0.17398 0.15571 -0.08052 0.07037 0.10160 23 11 H 1S -0.04830 0.39984 -0.05178 0.11430 0.11001 24 12 C 1S -0.35223 0.34015 -0.00614 0.07376 -0.15117 25 1PX 0.24853 0.13168 0.05831 0.04251 0.07877 26 1PY -0.03119 -0.05532 -0.03318 0.00463 0.28461 27 1PZ -0.17383 -0.15572 -0.08055 -0.07035 -0.10169 28 13 H 1S 0.04833 -0.39977 -0.05189 -0.11415 -0.11057 29 14 C 1S 0.21335 -0.16681 0.39964 0.00845 -0.18666 30 1PX 0.23195 0.01946 -0.04587 0.01076 0.05068 31 1PY -0.03852 0.11572 0.14275 0.01550 -0.36983 32 1PZ -0.34139 -0.15120 0.14483 0.01121 0.00785 33 15 H 1S -0.14871 -0.00132 -0.38452 -0.00033 0.43435 34 16 H 1S 0.20149 0.31413 -0.32114 0.00298 0.02459 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24461 0.24928 1 1 C 1S -0.04515 0.10669 -0.35944 -0.06463 2 1PX 0.00375 0.16415 0.05167 -0.01038 3 1PY -0.03319 -0.00625 -0.27293 -0.01608 4 1PZ 0.00756 -0.45101 0.04881 -0.00117 5 2 H 1S 0.04082 0.27187 0.33065 0.05583 6 3 H 1S 0.04572 -0.42536 0.37534 0.05652 7 4 C 1S -0.04497 -0.10855 -0.35897 0.06490 8 1PX 0.00379 -0.16378 0.05285 0.01033 9 1PY 0.03320 -0.00429 0.27294 -0.01629 10 1PZ 0.00736 0.45134 0.04618 0.00116 11 5 H 1S 0.04081 -0.27021 0.33215 -0.05610 12 6 H 1S 0.04549 0.42733 0.37316 -0.05678 13 7 C 1S 0.09260 -0.00081 0.10160 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1S 0.86256 12 6 H 1S -0.01059 0.85613 13 7 C 1S -0.00044 0.00667 1.12397 14 1PX -0.02488 -0.01391 -0.03118 0.98518 15 1PY 0.00040 0.00272 -0.03049 -0.00289 1.08813 16 1PZ -0.01252 -0.01081 0.03545 -0.02436 0.04793 17 8 H 1S 0.00681 0.00619 0.55287 -0.07312 -0.80669 18 9 H 1S 0.00611 0.00104 0.55217 -0.24666 0.30658 19 10 C 1S 0.00802 0.00072 0.29854 0.33408 0.25601 20 1PX 0.03158 0.02826 -0.36415 0.19625 -0.34426 21 1PY -0.00796 -0.00431 -0.23874 -0.30674 -0.06631 22 1PZ 0.03350 0.02081 0.25177 0.62766 0.12749 23 11 H 1S 0.00014 0.00669 -0.01270 -0.01419 -0.00701 24 12 C 1S 0.00203 0.00161 -0.00276 -0.00242 -0.01311 25 1PX -0.00865 -0.00247 -0.00709 0.00221 -0.01875 26 1PY -0.00211 0.00099 0.00748 0.02566 0.01552 27 1PZ -0.00719 -0.00103 -0.01580 -0.02078 -0.00112 28 13 H 1S 0.00247 0.00308 0.03982 0.05911 0.02666 29 14 C 1S 0.00896 0.00883 -0.03376 0.04138 -0.02948 30 1PX -0.03436 -0.03344 0.04138 -0.22929 0.07234 31 1PY -0.01414 -0.01341 0.02944 -0.07214 0.02696 32 1PZ -0.02078 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0.00242 0.00060 0.04886 -0.01653 -0.03882 21 22 23 24 25 21 1PY 0.99310 22 1PZ 0.02304 1.05070 23 11 H 1S -0.38015 -0.56417 0.86249 24 12 C 1S 0.48755 0.03093 -0.01954 1.10057 25 1PX 0.01325 0.24242 -0.00766 0.05279 1.00956 26 1PY -0.64805 -0.01670 0.01995 0.02898 0.02692 27 1PZ 0.01633 0.31146 -0.01000 -0.03461 -0.00524 28 13 H 1S -0.01995 -0.01000 -0.01510 0.56721 0.42565 29 14 C 1S -0.00748 -0.01580 0.03982 0.29853 -0.36403 30 1PX -0.02565 -0.02080 0.05911 0.33395 0.19653 31 1PY 0.01552 0.00114 -0.02669 -0.25615 0.34394 32 1PZ 0.00070 -0.01488 -0.02001 -0.27039 0.51662 33 15 H 1S 0.06705 0.00971 -0.01274 -0.01343 0.01604 34 16 H 1S -0.01707 -0.03439 0.00759 0.00167 0.02993 26 27 28 29 30 26 1PY 0.99307 27 1PZ -0.02305 1.05068 28 13 H 1S 0.38002 -0.56405 0.86250 29 14 C 1S 0.23890 0.25178 -0.01270 1.12398 30 1PX 0.30646 0.62767 -0.01420 -0.03118 0.98520 31 1PY -0.06665 -0.12792 0.00702 0.03049 0.00297 32 1PZ -0.18093 0.07686 0.02011 0.03545 -0.02440 33 15 H 1S -0.00252 -0.00266 -0.01991 0.55287 -0.07255 34 16 H 1S -0.00608 0.00069 0.07758 0.55216 -0.24691 31 32 33 34 31 1PY 1.08815 32 1PZ -0.04792 1.07113 33 15 H 1S 0.80677 -0.10543 0.86534 34 16 H 1S -0.30661 0.70764 -0.00634 0.85079 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11901 2 1PX 0.00000 1.02282 3 1PY 0.00000 0.00000 1.02276 4 1PZ 0.00000 0.00000 0.00000 1.11571 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86254 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 0.85615 7 4 C 1S 0.00000 1.11901 8 1PX 0.00000 0.00000 1.02287 9 1PY 0.00000 0.00000 0.00000 1.02276 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.11573 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 0.86256 12 6 H 1S 0.00000 0.85613 13 7 C 1S 0.00000 0.00000 1.12397 14 1PX 0.00000 0.00000 0.00000 0.98518 15 1PY 0.00000 0.00000 0.00000 0.00000 1.08813 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1.07117 17 8 H 1S 0.00000 0.86534 18 9 H 1S 0.00000 0.00000 0.85079 19 10 C 1S 0.00000 0.00000 0.00000 1.10056 20 1PX 0.00000 0.00000 0.00000 0.00000 1.00956 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1PY 0.99310 22 1PZ 0.00000 1.05070 23 11 H 1S 0.00000 0.00000 0.86249 24 12 C 1S 0.00000 0.00000 0.00000 1.10057 25 1PX 0.00000 0.00000 0.00000 0.00000 1.00956 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1PY 0.99307 27 1PZ 0.00000 1.05068 28 13 H 1S 0.00000 0.00000 0.86250 29 14 C 1S 0.00000 0.00000 0.00000 1.12398 30 1PX 0.00000 0.00000 0.00000 0.00000 0.98520 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1PY 1.08815 32 1PZ 0.00000 1.07113 33 15 H 1S 0.00000 0.00000 0.86534 34 16 H 1S 0.00000 0.00000 0.00000 0.85079 Gross orbital populations: 1 1 1 C 1S 1.11901 2 1PX 1.02282 3 1PY 1.02276 4 1PZ 1.11571 5 2 H 1S 0.86254 6 3 H 1S 0.85615 7 4 C 1S 1.11901 8 1PX 1.02287 9 1PY 1.02276 10 1PZ 1.11573 11 5 H 1S 0.86256 12 6 H 1S 0.85613 13 7 C 1S 1.12397 14 1PX 0.98518 15 1PY 1.08813 16 1PZ 1.07117 17 8 H 1S 0.86534 18 9 H 1S 0.85079 19 10 C 1S 1.10056 20 1PX 1.00956 21 1PY 0.99310 22 1PZ 1.05070 23 11 H 1S 0.86249 24 12 C 1S 1.10057 25 1PX 1.00956 26 1PY 0.99307 27 1PZ 1.05068 28 13 H 1S 0.86250 29 14 C 1S 1.12398 30 1PX 0.98520 31 1PY 1.08815 32 1PZ 1.07113 33 15 H 1S 0.86534 34 16 H 1S 0.85079 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280292 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862544 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856150 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280373 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862555 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856135 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 4.268444 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865337 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850794 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.153919 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862493 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153885 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862496 0.000000 0.000000 0.000000 14 C 0.000000 4.268450 0.000000 0.000000 15 H 0.000000 0.000000 0.865338 0.000000 16 H 0.000000 0.000000 0.000000 0.850793 Mulliken charges: 1 1 C -0.280292 2 H 0.137456 3 H 0.143850 4 C -0.280373 5 H 0.137445 6 H 0.143865 7 C -0.268444 8 H 0.134663 9 H 0.149206 10 C -0.153919 11 H 0.137507 12 C -0.153885 13 H 0.137504 14 C -0.268450 15 H 0.134662 16 H 0.149207 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001013 4 C 0.000937 7 C 0.015424 10 C -0.016412 12 C -0.016382 14 C 0.015418 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= 0.0004 Z= 0.1478 Tot= 0.5519 N-N= 1.440477419477D+02 E-N=-2.461453824016D+02 KE=-2.102709298922D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057670 -1.075216 2 O -0.952671 -0.971434 3 O -0.926211 -0.941255 4 O -0.805965 -0.818328 5 O -0.751846 -0.777569 6 O -0.656492 -0.680202 7 O -0.619268 -0.613095 8 O -0.588261 -0.586491 9 O -0.530477 -0.499589 10 O -0.512344 -0.489805 11 O -0.501742 -0.505144 12 O -0.462290 -0.453823 13 O -0.461051 -0.480590 14 O -0.440225 -0.447711 15 O -0.429250 -0.457705 16 O -0.327551 -0.360860 17 O -0.325331 -0.354728 18 V 0.017322 -0.260068 19 V 0.030664 -0.254563 20 V 0.098260 -0.218326 21 V 0.184945 -0.168037 22 V 0.193657 -0.188133 23 V 0.209696 -0.151714 24 V 0.210097 -0.237056 25 V 0.216293 -0.211599 26 V 0.218227 -0.178901 27 V 0.224918 -0.243696 28 V 0.229010 -0.244548 29 V 0.234954 -0.245857 30 V 0.238252 -0.189017 31 V 0.239727 -0.207085 32 V 0.244455 -0.201747 33 V 0.244615 -0.228607 34 V 0.249279 -0.209640 Total kinetic energy from orbitals=-2.102709298922D+01 1|1| IMPERIAL COLLEGE-CHWS-280|FTS|RPM6|ZDO|C6H10|LH3115|19-Feb-2018|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=u ltrafine pop=full gfprint||Title Card Required||0,1|C,-1.3306960583,0. 0837370379,0.0271933198|H,-2.0449337921,0.2739174693,0.8184859387|H,-1 .4961355881,0.6675754045,-0.8702319505|C,-0.6304078225,-1.106235854,-0 .0258066804|H,-0.780620742,-1.8736707159,0.7231436741|H,-0.2363142215, -1.4737780268,-0.9655889326|C,1.3385227965,-0.8145291508,0.688682887|H ,1.7799781626,-1.7909727519,0.5396361478|H,0.9074835337,-0.6830538444, 1.6762663808|C,1.7165551081,0.2614251441,-0.0879466071|H,2.4615159246, 0.134690903,-0.8730249034|C,1.0011216323,1.4764989429,-0.0331219244|H, 1.2215900801,2.240708742,-0.7779345994|C,-0.0914823958,1.613982914,0.7 982014593|H,-0.7353075293,2.4809968621,0.7324435787|H,-0.1472635283,1. 1080229639,1.7570232916||Version=EM64W-G09RevD.01|State=1-A|HF=0.11286 02|RMSD=7.063e-009|RMSF=4.823e-006|Dipole=-0.1785726,-0.1077417,0.0604 431|PG=C01 [X(C6H10)]||@ A SOLDIER'S LIFE IS A LIFE OF HONOR, BUT A DOG WOULD NOT LEAD IT. -- PRINCE RUPERT, FOUNDER OF THE HUDSON'S BAY COMPANY Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 19:06:54 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\ex1_tsopafterfreezemint_dielsalder_pm6_+pop test2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3306960583,0.0837370379,0.0271933198 H,0,-2.0449337921,0.2739174693,0.8184859387 H,0,-1.4961355881,0.6675754045,-0.8702319505 C,0,-0.6304078225,-1.106235854,-0.0258066804 H,0,-0.780620742,-1.8736707159,0.7231436741 H,0,-0.2363142215,-1.4737780268,-0.9655889326 C,0,1.3385227965,-0.8145291508,0.688682887 H,0,1.7799781626,-1.7909727519,0.5396361478 H,0,0.9074835337,-0.6830538444,1.6762663808 C,0,1.7165551081,0.2614251441,-0.0879466071 H,0,2.4615159246,0.134690903,-0.8730249034 C,0,1.0011216323,1.4764989429,-0.0331219244 H,0,1.2215900801,2.240708742,-0.7779345994 C,0,-0.0914823958,1.613982914,0.7982014593 H,0,-0.7353075293,2.4809968621,0.7324435787 H,0,-0.1472635283,1.1080229639,1.7570232916 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0828 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0833 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3818 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1147 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0828 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0833 calculate D2E/DX2 analytically ! ! R7 R(5,9) 2.275 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0819 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0855 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.3798 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0897 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.4111 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0897 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3798 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0819 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0856 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.2041 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.9036 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 89.5991 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.6471 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 90.0881 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 109.8884 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.9 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.6523 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 114.2073 calculate D2E/DX2 analytically ! ! A10 A(4,5,9) 79.3926 calculate D2E/DX2 analytically ! ! A11 A(8,7,9) 113.3693 calculate D2E/DX2 analytically ! ! A12 A(8,7,10) 120.961 calculate D2E/DX2 analytically ! ! A13 A(9,7,10) 121.7642 calculate D2E/DX2 analytically ! ! A14 A(5,9,7) 81.3791 calculate D2E/DX2 analytically ! ! A15 A(7,10,11) 120.1424 calculate D2E/DX2 analytically ! ! A16 A(7,10,12) 120.7102 calculate D2E/DX2 analytically ! ! A17 A(11,10,12) 118.3432 calculate D2E/DX2 analytically ! ! A18 A(10,12,13) 118.3435 calculate D2E/DX2 analytically ! ! A19 A(10,12,14) 120.7094 calculate D2E/DX2 analytically ! ! A20 A(13,12,14) 120.1432 calculate D2E/DX2 analytically ! ! A21 A(1,14,12) 99.9196 calculate D2E/DX2 analytically ! ! A22 A(1,14,15) 102.0648 calculate D2E/DX2 analytically ! ! A23 A(1,14,16) 87.4007 calculate D2E/DX2 analytically ! ! A24 A(12,14,15) 120.961 calculate D2E/DX2 analytically ! ! A25 A(12,14,16) 121.7633 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.3662 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -0.032 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 155.4957 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -155.5456 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -0.018 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) 101.9656 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) -102.5068 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,12) 175.045 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) -60.1045 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) 53.2413 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,12) -70.7509 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) 54.0996 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) 167.4454 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,12) 52.1124 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) 176.9629 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) -69.6913 calculate D2E/DX2 analytically ! ! D16 D(1,4,5,9) -90.2594 calculate D2E/DX2 analytically ! ! D17 D(6,4,5,9) 112.7406 calculate D2E/DX2 analytically ! ! D18 D(4,5,9,7) -49.8894 calculate D2E/DX2 analytically ! ! D19 D(8,7,9,5) -79.3445 calculate D2E/DX2 analytically ! ! D20 D(10,7,9,5) 122.7298 calculate D2E/DX2 analytically ! ! D21 D(8,7,10,11) 0.6938 calculate D2E/DX2 analytically ! ! D22 D(8,7,10,12) 170.2551 calculate D2E/DX2 analytically ! ! D23 D(9,7,10,11) 156.9717 calculate D2E/DX2 analytically ! ! D24 D(9,7,10,12) -33.4671 calculate D2E/DX2 analytically ! ! D25 D(7,10,12,13) -169.7514 calculate D2E/DX2 analytically ! ! D26 D(7,10,12,14) -0.005 calculate D2E/DX2 analytically ! ! D27 D(11,10,12,13) -0.0063 calculate D2E/DX2 analytically ! ! D28 D(11,10,12,14) 169.7402 calculate D2E/DX2 analytically ! ! D29 D(10,12,14,1) -59.6338 calculate D2E/DX2 analytically ! ! D30 D(10,12,14,15) -170.2657 calculate D2E/DX2 analytically ! ! D31 D(10,12,14,16) 33.4689 calculate D2E/DX2 analytically ! ! D32 D(13,12,14,1) 109.9287 calculate D2E/DX2 analytically ! ! D33 D(13,12,14,15) -0.7032 calculate D2E/DX2 analytically ! ! D34 D(13,12,14,16) -156.9686 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.330696 0.083737 0.027193 2 1 0 -2.044934 0.273917 0.818486 3 1 0 -1.496136 0.667575 -0.870232 4 6 0 -0.630408 -1.106236 -0.025807 5 1 0 -0.780621 -1.873671 0.723144 6 1 0 -0.236314 -1.473778 -0.965589 7 6 0 1.338523 -0.814529 0.688683 8 1 0 1.779978 -1.790973 0.539636 9 1 0 0.907484 -0.683054 1.676266 10 6 0 1.716555 0.261425 -0.087947 11 1 0 2.461516 0.134691 -0.873025 12 6 0 1.001122 1.476499 -0.033122 13 1 0 1.221590 2.240709 -0.777935 14 6 0 -0.091482 1.613983 0.798201 15 1 0 -0.735308 2.480997 0.732444 16 1 0 -0.147264 1.108023 1.757023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082796 0.000000 3 H 1.083333 1.818767 0.000000 4 C 1.381755 2.149078 2.146845 0.000000 5 H 2.149040 2.493935 3.083624 1.082796 0.000000 6 H 2.146891 3.083580 2.486290 1.083323 1.818791 7 C 2.892953 3.556592 3.558390 2.114776 2.369333 8 H 3.667892 4.355626 4.331871 2.568764 2.568498 9 H 2.883896 3.219992 3.753164 2.332648 2.275018 10 C 3.054598 3.869183 3.331413 2.717093 3.384138 11 H 3.897930 4.815463 3.993367 3.437684 4.134334 12 C 2.716762 3.383769 2.755250 3.054908 3.869132 13 H 3.437284 4.133643 3.141544 3.898414 4.815621 14 C 2.114653 2.369000 2.377479 2.892926 3.555879 15 H 2.568797 2.567825 2.536913 3.667995 4.354913 16 H 2.332806 2.275464 2.985954 2.883549 3.218780 6 7 8 9 10 6 H 0.000000 7 C 2.377254 0.000000 8 H 2.536090 1.081915 0.000000 9 H 2.985451 1.085542 1.811259 0.000000 10 C 2.755882 1.379761 2.147142 2.158491 0.000000 11 H 3.142297 2.145009 2.483603 3.095579 1.089668 12 C 3.332398 2.425624 3.407498 2.755802 1.411118 13 H 3.994760 3.391035 4.278112 3.830164 2.153750 14 C 3.558961 2.820387 3.893962 2.654300 2.425628 15 H 4.332730 3.893993 4.961206 3.687924 3.407517 16 H 3.753164 2.654264 3.687881 2.080137 2.755805 11 12 13 14 15 11 H 0.000000 12 C 2.153750 0.000000 13 H 2.445766 1.089665 0.000000 14 C 3.391033 1.379777 2.145029 0.000000 15 H 4.278126 2.147159 2.483632 1.081919 0.000000 16 H 3.830177 2.158514 3.095602 1.085563 1.811247 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 -1.456090 0.691351 -0.254299 2 1 0 -1.983431 1.248050 0.510191 3 1 0 -1.292035 1.243137 -1.172029 4 6 0 -1.456844 -0.690405 -0.253770 5 1 0 -1.984385 -1.245884 0.511469 6 1 0 -1.293691 -1.243152 -1.171070 7 6 0 0.379231 -1.410365 0.509617 8 1 0 0.265084 -2.480713 0.400686 9 1 0 0.063806 -1.040258 1.480148 10 6 0 1.260023 -0.705914 -0.285175 11 1 0 1.845986 -1.223336 -1.044318 12 6 0 1.260463 0.705204 -0.285021 13 1 0 1.846830 1.222429 -1.043981 14 6 0 0.380025 1.410021 0.509866 15 1 0 0.266669 2.480493 0.401286 16 1 0 0.064315 1.039879 1.480314 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993179 3.8661539 2.4557152 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.751611203935 1.306463122997 -0.480556219607 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -3.748140821630 2.358473287220 0.964120804835 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 -2.441592774417 2.349188861764 -2.214813287734 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 -2.753036638218 -1.304675661030 -0.479555893928 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 -3.749943605621 -2.354380220474 0.966535555293 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 -2.444720803291 -2.349216700211 -2.213001348438 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 0.716643263638 -2.665203399386 0.963036578060 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 0.500935220462 -4.687867452082 0.757187146924 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 H9 Shell 9 S 6 bf 18 - 18 0.120576387134 -1.965802350213 2.797073535649 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 C10 Shell 10 SP 6 bf 19 - 22 2.381097872942 -1.333984476680 -0.538903520959 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 H11 Shell 11 S 6 bf 23 - 23 3.488408132920 -2.311770489956 -1.973475103441 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 C12 Shell 12 SP 6 bf 24 - 27 2.381930502263 1.332642695536 -0.538611172286 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 H13 Shell 13 S 6 bf 28 - 28 3.490002948933 2.310056373307 -1.972838914005 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 C14 Shell 14 SP 6 bf 29 - 32 0.718143818943 2.664554444808 0.963507666834 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 H15 Shell 15 S 6 bf 33 - 33 0.503931545319 4.687451910664 0.758319743509 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 0.121538076400 1.965086422512 2.797387238725 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 144.0477419477 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\lh3115\computational lab\3rdyear\TSS\ex1\bryanthanks\ex1_tsopafterfreezemint_dielsalder_pm6_+pop test2.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) = 0.112860195278 A.U. after 2 cycles NFock= 1 Conv=0.49D-09 -V/T= 1.0054 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=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.26D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.49D-07 Max=1.95D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=4.11D-08 Max=2.69D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.19D-09 Max=7.26D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.49 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 -- -1.05767 -0.95267 -0.92621 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50174 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18494 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05767 -0.95267 -0.92621 -0.80596 -0.75185 1 1 C 1S 0.27706 0.50617 -0.11933 -0.12809 -0.40898 2 1PX 0.04590 -0.04493 -0.03286 0.05742 0.03680 3 1PY -0.06287 -0.14399 -0.08518 0.08310 -0.27845 4 1PZ 0.01260 -0.00504 -0.01093 0.06220 0.00330 5 2 H 1S 0.11322 0.21068 -0.07934 -0.01907 -0.28971 6 3 H 1S 0.11893 0.19662 -0.08205 -0.05949 -0.27193 7 4 C 1S 0.27703 0.50617 0.11940 -0.12797 0.40901 8 1PX 0.04596 -0.04476 0.03278 0.05735 -0.03709 9 1PY 0.06285 0.14404 -0.08517 -0.08320 -0.27841 10 1PZ 0.01254 -0.00514 0.01093 0.06222 -0.00307 11 5 H 1S 0.11321 0.21068 0.07934 -0.01900 0.28970 12 6 H 1S 0.11891 0.19663 0.08211 -0.05938 0.27197 13 7 C 1S 0.34936 -0.08936 0.47059 0.36863 -0.04140 14 1PX 0.04149 -0.11786 0.05600 -0.05854 -0.16479 15 1PY 0.09845 -0.03979 -0.01115 -0.08492 -0.02301 16 1PZ -0.05783 0.03549 -0.05756 0.12103 0.05072 17 8 H 1S 0.12145 -0.01630 0.22681 0.21649 0.00732 18 9 H 1S 0.16155 -0.00776 0.17525 0.23629 0.03396 19 10 C 1S 0.42074 -0.30406 0.28781 -0.26966 -0.18316 20 1PX -0.08916 -0.01585 -0.08318 -0.14994 -0.01594 21 1PY 0.06854 -0.06942 -0.20464 -0.20388 0.12121 22 1PZ 0.05902 -0.01163 0.06469 0.17736 -0.00872 23 11 H 1S 0.13870 -0.12364 0.13518 -0.18308 -0.11908 24 12 C 1S 0.42075 -0.30401 -0.28786 -0.26961 0.18327 25 1PX -0.08921 -0.01583 0.08305 -0.14983 0.01611 26 1PY -0.06849 0.06946 -0.20466 0.20397 0.12109 27 1PZ 0.05900 -0.01161 -0.06471 0.17741 0.00871 28 13 H 1S 0.13871 -0.12362 -0.13520 -0.18305 0.11915 29 14 C 1S 0.34937 -0.08928 -0.47057 0.36869 0.04129 30 1PX 0.04143 -0.11783 -0.05604 -0.05845 0.16479 31 1PY -0.09847 0.03985 -0.01112 0.08494 -0.02314 32 1PZ -0.05785 0.03547 0.05757 0.12105 -0.05067 33 15 H 1S 0.12145 -0.01627 -0.22680 0.21652 -0.00739 34 16 H 1S 0.16155 -0.00774 -0.17522 0.23630 -0.03397 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61927 -0.58826 -0.53048 -0.51234 1 1 C 1S -0.14380 0.01031 -0.00302 -0.02073 -0.02210 2 1PX 0.03172 -0.00554 -0.20020 0.10994 -0.11541 3 1PY -0.09372 0.09565 0.04497 0.19066 0.56145 4 1PZ 0.04989 -0.13627 0.42612 -0.22209 0.02970 5 2 H 1S -0.07760 -0.02116 0.28217 -0.07453 0.25522 6 3 H 1S -0.12484 0.11908 -0.24205 0.19875 0.17003 7 4 C 1S 0.14382 0.01038 -0.00309 -0.02077 -0.02205 8 1PX -0.03195 -0.00565 -0.20013 0.10975 -0.11600 9 1PY -0.09362 -0.09580 -0.04437 -0.19093 -0.56132 10 1PZ -0.04956 -0.13630 0.42623 -0.22200 0.03013 11 5 H 1S 0.07771 -0.02120 0.28214 -0.07462 0.25519 12 6 H 1S 0.12466 0.11920 -0.24210 0.19874 0.17011 13 7 C 1S -0.23983 0.06009 -0.00917 -0.00425 -0.02879 14 1PX 0.14992 0.01538 -0.08313 -0.24093 0.00978 15 1PY 0.11917 -0.34622 -0.09870 -0.04811 0.04917 16 1PZ -0.25296 -0.15545 0.15890 0.30679 -0.14777 17 8 H 1S -0.18746 0.26313 0.05773 0.03526 -0.03399 18 9 H 1S -0.24388 -0.14811 0.10471 0.23682 -0.10521 19 10 C 1S 0.28062 0.00141 0.02502 -0.01988 0.01982 20 1PX 0.07043 0.13011 0.20764 0.18660 -0.14024 21 1PY -0.16659 -0.29728 0.03797 0.28602 0.05534 22 1PZ -0.11742 -0.23167 -0.13229 -0.16013 0.07088 23 11 H 1S 0.25962 0.24393 0.13826 0.04727 -0.10222 24 12 C 1S -0.28058 0.00135 0.02510 -0.01991 0.01974 25 1PX -0.07049 0.13029 0.20768 0.18638 -0.14030 26 1PY -0.16667 0.29721 -0.03803 -0.28613 -0.05530 27 1PZ 0.11739 -0.23155 -0.13241 -0.16013 0.07082 28 13 H 1S -0.25962 0.24387 0.13839 0.04720 -0.10227 29 14 C 1S 0.23979 0.06016 -0.00931 -0.00420 -0.02878 30 1PX -0.14987 0.01561 -0.08314 -0.24089 0.00971 31 1PY 0.11915 0.34626 0.09875 0.04815 -0.04889 32 1PZ 0.25307 -0.15526 0.15872 0.30684 -0.14794 33 15 H 1S 0.18741 0.26316 0.05771 0.03526 -0.03380 34 16 H 1S 0.24394 -0.14803 0.10453 0.23688 -0.10536 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46229 -0.46105 -0.44022 -0.42925 1 1 C 1S -0.02235 0.01005 0.00118 -0.00358 0.00033 2 1PX 0.00029 -0.30416 0.11707 0.16855 -0.15837 3 1PY -0.00366 0.03425 0.00198 0.10858 0.00120 4 1PZ -0.04556 -0.18748 -0.27121 0.04902 0.37582 5 2 H 1S -0.03505 0.02663 -0.20527 0.00866 0.28235 6 3 H 1S 0.02448 0.09015 0.20051 0.03149 -0.27946 7 4 C 1S 0.02237 0.01004 -0.00101 -0.00358 -0.00034 8 1PX -0.00024 -0.30236 -0.12119 0.16825 0.15863 9 1PY -0.00340 -0.03409 0.00171 -0.10873 0.00073 10 1PZ 0.04534 -0.19153 0.26848 0.04950 -0.37573 11 5 H 1S 0.03487 0.02339 0.20562 0.00903 -0.28243 12 6 H 1S -0.02444 0.09322 -0.19909 0.03115 0.27939 13 7 C 1S 0.05076 -0.00662 -0.05273 -0.00571 -0.01049 14 1PX 0.08772 0.31373 -0.11148 -0.07389 -0.10611 15 1PY 0.48464 0.04606 0.01198 0.32986 0.05732 16 1PZ 0.11769 0.22407 0.29644 0.03692 0.23679 17 8 H 1S -0.34734 -0.08449 -0.05460 -0.26959 -0.06286 18 9 H 1S 0.18671 0.08975 0.20125 0.15816 0.18469 19 10 C 1S 0.06365 0.02258 0.06571 -0.04701 0.02024 20 1PX -0.14273 0.28275 0.25327 -0.04280 0.14705 21 1PY 0.00405 -0.18474 -0.02711 -0.38707 0.00498 22 1PZ 0.20140 0.27762 -0.20474 -0.19817 -0.13783 23 11 H 1S -0.12695 0.05247 0.27315 0.22214 0.16213 24 12 C 1S -0.06366 0.02359 -0.06544 -0.04691 -0.02033 25 1PX 0.14290 0.28652 -0.24902 -0.04194 -0.14729 26 1PY 0.00408 0.18488 -0.02370 0.38714 0.00578 27 1PZ -0.20132 0.27472 0.20860 -0.19866 0.13728 28 13 H 1S 0.12701 0.05646 -0.27203 0.22281 -0.16167 29 14 C 1S -0.05075 -0.00740 0.05261 -0.00578 0.01050 30 1PX -0.08730 0.31208 0.11619 -0.07454 0.10585 31 1PY 0.48475 -0.04662 0.01097 -0.32996 0.05654 32 1PZ -0.11743 0.22848 -0.29296 0.03768 -0.23677 33 15 H 1S 0.34733 -0.08538 0.05304 -0.26978 0.06227 34 16 H 1S -0.18664 0.09277 -0.19969 0.15881 -0.18436 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03066 0.09826 1 1 C 1S -0.02528 0.07523 0.04532 0.07015 0.05849 2 1PX 0.21970 0.47650 0.21381 0.48731 0.34849 3 1PY -0.02243 0.09990 0.04202 0.07014 0.05619 4 1PZ 0.10959 0.18544 0.09077 0.19708 0.14652 5 2 H 1S -0.05222 0.01033 0.04862 -0.04306 0.00078 6 3 H 1S -0.07554 0.02373 0.04272 -0.03122 -0.00192 7 4 C 1S 0.02584 0.07500 0.04539 -0.07006 -0.05846 8 1PX -0.21624 0.47816 0.21441 -0.48705 -0.34848 9 1PY -0.02299 -0.10008 -0.04227 0.07042 0.05643 10 1PZ -0.10824 0.18608 0.09090 -0.19686 -0.14637 11 5 H 1S 0.05218 0.00985 0.04848 0.04304 -0.00083 12 6 H 1S 0.07577 0.02327 0.04276 0.03133 0.00197 13 7 C 1S -0.05766 -0.04426 -0.08127 0.01817 0.04924 14 1PX 0.46808 0.03350 0.47976 0.03052 -0.34792 15 1PY -0.16041 -0.03766 -0.14490 0.00632 0.09836 16 1PZ 0.26425 -0.04348 0.28362 0.02172 -0.17990 17 8 H 1S 0.04135 0.00856 0.00707 0.00186 0.02130 18 9 H 1S -0.00698 -0.09702 0.01197 0.07276 -0.01732 19 10 C 1S -0.00046 0.00638 -0.00425 -0.01679 0.05367 20 1PX 0.20788 0.34103 -0.22871 -0.34375 0.30372 21 1PY -0.03544 -0.02185 0.04743 0.00946 -0.00302 22 1PZ 0.25523 0.29568 -0.20886 -0.29260 0.29851 23 11 H 1S -0.05376 -0.00645 -0.03356 0.01097 -0.00102 24 12 C 1S 0.00051 0.00636 -0.00425 0.01676 -0.05369 25 1PX -0.20531 0.34255 -0.22910 0.34351 -0.30367 26 1PY -0.03512 0.02182 -0.04726 0.00911 -0.00276 27 1PZ -0.25302 0.29758 -0.20922 0.29240 -0.29855 28 13 H 1S 0.05369 -0.00685 -0.03353 -0.01099 0.00100 29 14 C 1S 0.05737 -0.04468 -0.08128 -0.01826 -0.04925 30 1PX -0.46788 0.03697 0.47983 -0.02995 0.34800 31 1PY -0.15972 0.03883 0.14448 0.00652 0.09806 32 1PZ -0.26462 -0.04151 0.28372 -0.02135 0.17997 33 15 H 1S -0.04128 0.00886 0.00710 -0.00186 -0.02128 34 16 H 1S 0.00626 -0.09706 0.01206 -0.07274 0.01732 21 22 23 24 25 V V V V V Eigenvalues -- 0.18494 0.19366 0.20970 0.21010 0.21629 1 1 C 1S -0.01087 0.00311 -0.20539 -0.02296 -0.01620 2 1PX -0.00022 0.01146 -0.06612 0.17295 -0.00050 3 1PY 0.02357 0.00176 0.62728 -0.02773 -0.01621 4 1PZ -0.00048 -0.00454 -0.03020 -0.39900 0.04775 5 2 H 1S -0.00908 0.00542 -0.16141 0.41408 -0.02798 6 3 H 1S -0.00326 -0.00744 -0.17026 -0.36406 0.06338 7 4 C 1S 0.01087 0.00308 0.20490 -0.02693 -0.01623 8 1PX 0.00025 0.01139 0.07019 0.17132 -0.00048 9 1PY 0.02358 -0.00196 0.62764 0.01489 0.01622 10 1PZ 0.00050 -0.00454 0.02182 -0.39959 0.04767 11 5 H 1S 0.00907 0.00533 0.16954 0.41074 -0.02796 12 6 H 1S 0.00330 -0.00751 0.16306 -0.36733 0.06334 13 7 C 1S 0.03954 -0.14396 -0.02942 -0.01836 -0.14531 14 1PX 0.13011 -0.22023 -0.00118 -0.00917 -0.10943 15 1PY 0.22582 -0.08919 0.00151 -0.04000 -0.40386 16 1PZ -0.02701 0.31189 -0.00565 -0.01833 -0.08004 17 8 H 1S 0.24688 0.04553 0.02629 -0.02851 -0.29821 18 9 H 1S -0.07517 -0.20589 0.01991 0.03849 0.28610 19 10 C 1S 0.14345 0.07211 -0.00599 0.02412 0.24174 20 1PX 0.05732 -0.29664 0.00653 -0.00120 -0.07227 21 1PY 0.56922 -0.06222 -0.03718 -0.01684 -0.15075 22 1PZ -0.04731 0.29517 0.00644 0.00450 0.06967 23 11 H 1S 0.11074 0.31072 -0.01464 -0.02062 -0.16599 24 12 C 1S -0.14341 0.07219 0.00647 0.02408 0.24225 25 1PX -0.05701 -0.29671 -0.00669 -0.00115 -0.07236 26 1PY 0.56927 0.06231 -0.03683 0.01764 0.15065 27 1PZ 0.04747 0.29519 -0.00625 0.00467 0.06979 28 13 H 1S -0.11074 0.31073 0.01436 -0.02093 -0.16618 29 14 C 1S -0.03958 -0.14401 0.02899 -0.01902 -0.14557 30 1PX -0.12998 -0.22023 0.00095 -0.00922 -0.10932 31 1PY 0.22596 0.08924 0.00236 0.03996 0.40409 32 1PZ 0.02708 0.31197 0.00537 -0.01829 -0.07974 33 15 H 1S -0.24691 0.04559 -0.02687 -0.02793 -0.29810 34 16 H 1S 0.07520 -0.20595 -0.01916 0.03880 0.28611 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23495 0.23825 1 1 C 1S 0.00719 -0.08899 0.09904 0.47086 -0.02661 2 1PX -0.01919 0.03852 -0.02245 -0.13201 -0.00499 3 1PY -0.00766 0.02375 0.06793 -0.03095 0.04032 4 1PZ -0.00280 -0.01454 -0.01957 0.06229 0.02914 5 2 H 1S -0.00310 0.07169 -0.07814 -0.40776 -0.02340 6 3 H 1S -0.00448 0.03595 -0.10338 -0.25312 0.01874 7 4 C 1S -0.00714 0.08899 0.09937 -0.47071 0.02676 8 1PX 0.01922 -0.03848 -0.02254 0.13193 0.00499 9 1PY -0.00770 0.02380 -0.06790 -0.03125 0.04018 10 1PZ 0.00270 0.01453 -0.01960 -0.06242 -0.02916 11 5 H 1S 0.00316 -0.07167 -0.07828 0.40769 0.02323 12 6 H 1S 0.00434 -0.03597 -0.10368 0.25289 -0.01885 13 7 C 1S -0.21344 0.16674 0.39966 -0.00825 0.18656 14 1PX -0.23204 -0.01933 -0.04593 -0.01072 -0.05113 15 1PY -0.03890 0.11595 -0.14266 0.01542 -0.36968 16 1PZ 0.34136 0.15124 0.14474 -0.01118 -0.00765 17 8 H 1S 0.14835 0.00162 -0.38444 0.00013 -0.43417 18 9 H 1S -0.20126 -0.31418 -0.32114 -0.00310 -0.02481 19 10 C 1S 0.35238 -0.34023 -0.00631 -0.07387 0.15160 20 1PX -0.24869 -0.13169 0.05832 -0.04253 -0.07850 21 1PY -0.03115 -0.05524 0.03311 0.00475 0.28429 22 1PZ 0.17398 0.15571 -0.08052 0.07037 0.10160 23 11 H 1S -0.04830 0.39984 -0.05178 0.11430 0.11001 24 12 C 1S -0.35223 0.34015 -0.00614 0.07376 -0.15117 25 1PX 0.24853 0.13168 0.05831 0.04251 0.07877 26 1PY -0.03119 -0.05532 -0.03318 0.00463 0.28461 27 1PZ -0.17383 -0.15572 -0.08055 -0.07035 -0.10169 28 13 H 1S 0.04833 -0.39977 -0.05189 -0.11415 -0.11057 29 14 C 1S 0.21335 -0.16681 0.39964 0.00845 -0.18666 30 1PX 0.23195 0.01946 -0.04587 0.01076 0.05068 31 1PY -0.03852 0.11572 0.14275 0.01550 -0.36983 32 1PZ -0.34139 -0.15120 0.14483 0.01121 0.00785 33 15 H 1S -0.14871 -0.00132 -0.38452 -0.00033 0.43435 34 16 H 1S 0.20149 0.31413 -0.32114 0.00298 0.02459 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24461 0.24928 1 1 C 1S -0.04515 0.10669 -0.35944 -0.06463 2 1PX 0.00375 0.16415 0.05167 -0.01038 3 1PY -0.03319 -0.00625 -0.27293 -0.01608 4 1PZ 0.00756 -0.45101 0.04881 -0.00117 5 2 H 1S 0.04082 0.27187 0.33065 0.05583 6 3 H 1S 0.04572 -0.42536 0.37534 0.05652 7 4 C 1S -0.04497 -0.10855 -0.35897 0.06490 8 1PX 0.00379 -0.16378 0.05285 0.01033 9 1PY 0.03320 -0.00429 0.27294 -0.01629 10 1PZ 0.00736 0.45134 0.04618 0.00116 11 5 H 1S 0.04081 -0.27021 0.33215 -0.05610 12 6 H 1S 0.04549 0.42733 0.37316 -0.05678 13 7 C 1S 0.09260 -0.00081 0.10160 -0.31176 14 1PX 0.12655 -0.00477 -0.04620 0.02349 15 1PY -0.14350 -0.02439 0.01127 -0.08968 16 1PZ -0.22874 -0.01028 0.05689 -0.17368 17 8 H 1S -0.19950 -0.02465 -0.06160 0.10420 18 9 H 1S 0.17194 0.01559 -0.12826 0.38453 19 10 C 1S -0.29814 0.01266 0.01753 -0.06274 20 1PX -0.06800 -0.01018 0.03843 -0.19797 21 1PY 0.24364 0.02369 -0.01499 0.05216 22 1PZ 0.12826 0.01390 -0.02854 0.26132 23 11 H 1S 0.39645 0.01081 -0.05119 0.28379 24 12 C 1S -0.29825 -0.01265 0.01760 0.06268 25 1PX -0.06818 0.01040 0.03863 0.19796 26 1PY -0.24326 0.02369 0.01493 0.05204 27 1PZ 0.12818 -0.01403 -0.02876 -0.26122 28 13 H 1S 0.39636 -0.01098 -0.05145 -0.28365 29 14 C 1S 0.09219 0.00149 0.10185 0.31160 30 1PX 0.12668 0.00452 -0.04619 -0.02348 31 1PY 0.14302 -0.02434 -0.01128 -0.08965 32 1PZ -0.22865 0.01053 0.05691 0.17352 33 15 H 1S -0.19885 0.02410 -0.06174 -0.10416 34 16 H 1S 0.17206 -0.01627 -0.12844 -0.38429 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11901 2 1PX -0.01108 1.02282 3 1PY 0.05838 -0.00967 1.02276 4 1PZ -0.00610 -0.03904 -0.00811 1.11571 5 2 H 1S 0.55473 -0.38370 0.39904 0.59495 0.86254 6 3 H 1S 0.55444 0.14461 0.39616 -0.69528 -0.01059 7 4 C 1S 0.30557 0.07368 -0.49435 0.03047 -0.00972 8 1PX 0.07426 0.66171 0.05118 0.22473 -0.01904 9 1PY 0.49430 -0.05238 -0.64642 -0.01987 -0.01500 10 1PZ 0.03007 0.22462 0.02031 0.19348 -0.01896 11 5 H 1S -0.00970 -0.01898 0.01501 -0.01896 -0.02605 12 6 H 1S -0.00745 -0.01685 0.01204 0.00263 0.07691 13 7 C 1S -0.00427 -0.03245 -0.00091 -0.01397 0.00898 14 1PX -0.00869 0.00866 -0.02249 0.00301 -0.03443 15 1PY -0.00408 -0.00737 0.01019 -0.00281 0.01421 16 1PZ -0.01254 -0.01818 -0.01454 -0.00981 -0.02082 17 8 H 1S 0.00903 -0.00545 -0.01366 -0.00214 -0.00197 18 9 H 1S -0.00851 -0.05384 -0.00732 -0.01925 0.00584 19 10 C 1S -0.00625 -0.01329 -0.00011 -0.00548 0.00204 20 1PX 0.03934 0.21614 0.02923 0.08628 -0.00865 21 1PY -0.00580 -0.02329 -0.00579 -0.01113 0.00212 22 1PZ 0.02949 0.17252 0.02456 0.06740 -0.00719 23 11 H 1S 0.00346 0.00329 0.00007 0.00161 0.00247 24 12 C 1S -0.00181 -0.00221 -0.00068 0.00572 0.00801 25 1PX 0.02101 -0.00772 0.02388 0.00274 0.03165 26 1PY 0.00428 0.00048 0.00598 0.00784 0.00794 27 1PZ 0.02367 -0.01323 0.02096 0.00326 0.03356 28 13 H 1S 0.00421 0.02529 0.00141 0.00861 0.00015 29 14 C 1S 0.01374 0.13454 0.01938 0.04807 -0.00043 30 1PX -0.10902 -0.39981 -0.08564 -0.17388 -0.02493 31 1PY -0.04822 -0.14890 -0.01724 -0.05794 -0.00039 32 1PZ -0.06672 -0.22206 -0.04985 -0.09432 -0.01254 33 15 H 1S -0.00498 -0.00256 0.00106 -0.00026 0.00681 34 16 H 1S 0.00531 0.02223 -0.00137 0.01235 0.00608 6 7 8 9 10 6 3 H 1S 0.85615 7 4 C 1S -0.00744 1.11901 8 1PX -0.01684 -0.01115 1.02287 9 1PY -0.01202 -0.05837 0.00963 1.02276 10 1PZ 0.00266 -0.00605 -0.03898 0.00820 1.11573 11 5 H 1S 0.07693 0.55473 -0.38388 -0.39814 0.59547 12 6 H 1S -0.02616 0.55446 0.14398 -0.39689 -0.69496 13 7 C 1S 0.00880 0.01371 0.13450 -0.01947 0.04799 14 1PX -0.03336 -0.10896 -0.39976 0.08592 -0.17368 15 1PY 0.01341 0.04829 0.14924 -0.01742 0.05798 16 1PZ -0.01839 -0.06668 -0.22194 0.04997 -0.09420 17 8 H 1S -0.00232 -0.00498 -0.00256 -0.00106 -0.00024 18 9 H 1S 0.00253 0.00532 0.02226 0.00134 0.01236 19 10 C 1S 0.00161 -0.00181 -0.00221 0.00068 0.00571 20 1PX -0.00248 0.02102 -0.00767 -0.02388 0.00272 21 1PY -0.00098 -0.00430 -0.00049 0.00599 -0.00784 22 1PZ -0.00104 0.02367 -0.01321 -0.02095 0.00324 23 11 H 1S 0.00308 0.00421 0.02531 -0.00143 0.00860 24 12 C 1S 0.00072 -0.00624 -0.01331 0.00013 -0.00548 25 1PX 0.02820 0.03932 0.21622 -0.02939 0.08625 26 1PY 0.00427 0.00577 0.02312 -0.00577 0.01105 27 1PZ 0.02075 0.02948 0.17258 -0.02468 0.06738 28 13 H 1S 0.00670 0.00346 0.00330 -0.00007 0.00160 29 14 C 1S 0.00666 -0.00427 -0.03245 0.00093 -0.01398 30 1PX -0.01386 -0.00868 0.00867 0.02250 0.00305 31 1PY -0.00271 0.00409 0.00738 0.01017 0.00282 32 1PZ -0.01077 -0.01255 -0.01815 0.01456 -0.00977 33 15 H 1S 0.00618 0.00903 -0.00543 0.01367 -0.00215 34 16 H 1S 0.00107 -0.00851 -0.05383 0.00736 -0.01922 11 12 13 14 15 11 5 H 1S 0.86256 12 6 H 1S -0.01059 0.85613 13 7 C 1S -0.00044 0.00667 1.12397 14 1PX -0.02488 -0.01391 -0.03118 0.98518 15 1PY 0.00040 0.00272 -0.03049 -0.00289 1.08813 16 1PZ -0.01252 -0.01081 0.03545 -0.02436 0.04793 17 8 H 1S 0.00681 0.00619 0.55287 -0.07312 -0.80669 18 9 H 1S 0.00611 0.00104 0.55217 -0.24666 0.30658 19 10 C 1S 0.00802 0.00072 0.29854 0.33408 0.25601 20 1PX 0.03158 0.02826 -0.36415 0.19625 -0.34426 21 1PY -0.00796 -0.00431 -0.23874 -0.30674 -0.06631 22 1PZ 0.03350 0.02081 0.25177 0.62766 0.12749 23 11 H 1S 0.00014 0.00669 -0.01270 -0.01419 -0.00701 24 12 C 1S 0.00203 0.00161 -0.00276 -0.00242 -0.01311 25 1PX -0.00865 -0.00247 -0.00709 0.00221 -0.01875 26 1PY -0.00211 0.00099 0.00748 0.02566 0.01552 27 1PZ -0.00719 -0.00103 -0.01580 -0.02078 -0.00112 28 13 H 1S 0.00247 0.00308 0.03982 0.05911 0.02666 29 14 C 1S 0.00896 0.00883 -0.03376 0.04138 -0.02948 30 1PX -0.03436 -0.03344 0.04138 -0.22929 0.07234 31 1PY -0.01414 -0.01341 0.02944 -0.07214 0.02696 32 1PZ -0.02078 -0.01843 0.01849 -0.12796 0.04464 33 15 H 1S -0.00197 -0.00233 0.01343 -0.01322 0.00997 34 16 H 1S 0.00585 0.00253 0.00452 -0.00086 0.01641 16 17 18 19 20 16 1PZ 1.07117 17 8 H 1S -0.10567 0.86534 18 9 H 1S 0.70772 -0.00635 0.85079 19 10 C 1S -0.27037 -0.01343 0.00167 1.10056 20 1PX 0.51666 0.01603 0.02992 0.05277 1.00956 21 1PY 0.18060 0.00251 0.00606 -0.02900 -0.02693 22 1PZ 0.07683 -0.00267 0.00068 -0.03462 -0.00522 23 11 H 1S 0.02011 -0.01991 0.07758 0.56721 0.42536 24 12 C 1S -0.00891 0.04892 -0.01653 0.28490 0.01674 25 1PX -0.01477 0.00306 -0.03881 0.01644 0.36979 26 1PY -0.00068 -0.06705 0.01710 -0.48757 -0.01395 27 1PZ -0.01488 0.00970 -0.03439 0.03082 0.24245 28 13 H 1S -0.02002 -0.01274 0.00759 -0.01954 -0.00766 29 14 C 1S 0.01849 0.01343 0.00452 -0.00277 -0.00709 30 1PX -0.12793 -0.01322 -0.00086 -0.00240 0.00220 31 1PY -0.04451 -0.00995 -0.01641 0.01311 0.01876 32 1PZ -0.11511 -0.00217 0.00242 -0.00890 -0.01476 33 15 H 1S -0.00218 0.00219 0.00060 0.04892 0.00310 34 16 H 1S 0.00242 0.00060 0.04886 -0.01653 -0.03882 21 22 23 24 25 21 1PY 0.99310 22 1PZ 0.02304 1.05070 23 11 H 1S -0.38015 -0.56417 0.86249 24 12 C 1S 0.48755 0.03093 -0.01954 1.10057 25 1PX 0.01325 0.24242 -0.00766 0.05279 1.00956 26 1PY -0.64805 -0.01670 0.01995 0.02898 0.02692 27 1PZ 0.01633 0.31146 -0.01000 -0.03461 -0.00524 28 13 H 1S -0.01995 -0.01000 -0.01510 0.56721 0.42565 29 14 C 1S -0.00748 -0.01580 0.03982 0.29853 -0.36403 30 1PX -0.02565 -0.02080 0.05911 0.33395 0.19653 31 1PY 0.01552 0.00114 -0.02669 -0.25615 0.34394 32 1PZ 0.00070 -0.01488 -0.02001 -0.27039 0.51662 33 15 H 1S 0.06705 0.00971 -0.01274 -0.01343 0.01604 34 16 H 1S -0.01707 -0.03439 0.00759 0.00167 0.02993 26 27 28 29 30 26 1PY 0.99307 27 1PZ -0.02305 1.05068 28 13 H 1S 0.38002 -0.56405 0.86250 29 14 C 1S 0.23890 0.25178 -0.01270 1.12398 30 1PX 0.30646 0.62767 -0.01420 -0.03118 0.98520 31 1PY -0.06665 -0.12792 0.00702 0.03049 0.00297 32 1PZ -0.18093 0.07686 0.02011 0.03545 -0.02440 33 15 H 1S -0.00252 -0.00266 -0.01991 0.55287 -0.07255 34 16 H 1S -0.00608 0.00069 0.07758 0.55216 -0.24691 31 32 33 34 31 1PY 1.08815 32 1PZ -0.04792 1.07113 33 15 H 1S 0.80677 -0.10543 0.86534 34 16 H 1S -0.30661 0.70764 -0.00634 0.85079 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11901 2 1PX 0.00000 1.02282 3 1PY 0.00000 0.00000 1.02276 4 1PZ 0.00000 0.00000 0.00000 1.11571 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86254 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 0.85615 7 4 C 1S 0.00000 1.11901 8 1PX 0.00000 0.00000 1.02287 9 1PY 0.00000 0.00000 0.00000 1.02276 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.11573 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 0.86256 12 6 H 1S 0.00000 0.85613 13 7 C 1S 0.00000 0.00000 1.12397 14 1PX 0.00000 0.00000 0.00000 0.98518 15 1PY 0.00000 0.00000 0.00000 0.00000 1.08813 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1.07117 17 8 H 1S 0.00000 0.86534 18 9 H 1S 0.00000 0.00000 0.85079 19 10 C 1S 0.00000 0.00000 0.00000 1.10056 20 1PX 0.00000 0.00000 0.00000 0.00000 1.00956 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1PY 0.99310 22 1PZ 0.00000 1.05070 23 11 H 1S 0.00000 0.00000 0.86249 24 12 C 1S 0.00000 0.00000 0.00000 1.10057 25 1PX 0.00000 0.00000 0.00000 0.00000 1.00956 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1PY 0.99307 27 1PZ 0.00000 1.05068 28 13 H 1S 0.00000 0.00000 0.86250 29 14 C 1S 0.00000 0.00000 0.00000 1.12398 30 1PX 0.00000 0.00000 0.00000 0.00000 0.98520 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1PY 1.08815 32 1PZ 0.00000 1.07113 33 15 H 1S 0.00000 0.00000 0.86534 34 16 H 1S 0.00000 0.00000 0.00000 0.85079 Gross orbital populations: 1 1 1 C 1S 1.11901 2 1PX 1.02282 3 1PY 1.02276 4 1PZ 1.11571 5 2 H 1S 0.86254 6 3 H 1S 0.85615 7 4 C 1S 1.11901 8 1PX 1.02287 9 1PY 1.02276 10 1PZ 1.11573 11 5 H 1S 0.86256 12 6 H 1S 0.85613 13 7 C 1S 1.12397 14 1PX 0.98518 15 1PY 1.08813 16 1PZ 1.07117 17 8 H 1S 0.86534 18 9 H 1S 0.85079 19 10 C 1S 1.10056 20 1PX 1.00956 21 1PY 0.99310 22 1PZ 1.05070 23 11 H 1S 0.86249 24 12 C 1S 1.10057 25 1PX 1.00956 26 1PY 0.99307 27 1PZ 1.05068 28 13 H 1S 0.86250 29 14 C 1S 1.12398 30 1PX 0.98520 31 1PY 1.08815 32 1PZ 1.07113 33 15 H 1S 0.86534 34 16 H 1S 0.85079 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280292 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862544 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856150 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280373 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862555 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856135 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 4.268444 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865337 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850794 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.153919 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862493 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153885 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862496 0.000000 0.000000 0.000000 14 C 0.000000 4.268450 0.000000 0.000000 15 H 0.000000 0.000000 0.865338 0.000000 16 H 0.000000 0.000000 0.000000 0.850793 Mulliken charges: 1 1 C -0.280292 2 H 0.137456 3 H 0.143850 4 C -0.280373 5 H 0.137445 6 H 0.143865 7 C -0.268444 8 H 0.134663 9 H 0.149206 10 C -0.153919 11 H 0.137507 12 C -0.153885 13 H 0.137504 14 C -0.268450 15 H 0.134662 16 H 0.149207 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001013 4 C 0.000937 7 C 0.015424 10 C -0.016412 12 C -0.016382 14 C 0.015418 APT charges: 1 1 C -0.303677 2 H 0.150707 3 H 0.135677 4 C -0.303843 5 H 0.150684 6 H 0.135740 7 C -0.219734 8 H 0.154928 9 H 0.122223 10 C -0.194374 11 H 0.154276 12 C -0.194362 13 H 0.154284 14 C -0.219763 15 H 0.154934 16 H 0.122225 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017293 4 C -0.017419 7 C 0.057417 10 C -0.040098 12 C -0.040078 14 C 0.057396 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= 0.0004 Z= 0.1478 Tot= 0.5519 N-N= 1.440477419477D+02 E-N=-2.461453823999D+02 KE=-2.102709298960D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057670 -1.075216 2 O -0.952671 -0.971434 3 O -0.926211 -0.941255 4 O -0.805965 -0.818328 5 O -0.751846 -0.777569 6 O -0.656492 -0.680202 7 O -0.619268 -0.613095 8 O -0.588261 -0.586491 9 O -0.530477 -0.499589 10 O -0.512344 -0.489805 11 O -0.501742 -0.505144 12 O -0.462290 -0.453823 13 O -0.461051 -0.480590 14 O -0.440225 -0.447711 15 O -0.429250 -0.457705 16 O -0.327551 -0.360860 17 O -0.325331 -0.354728 18 V 0.017322 -0.260068 19 V 0.030664 -0.254563 20 V 0.098260 -0.218326 21 V 0.184945 -0.168037 22 V 0.193657 -0.188133 23 V 0.209696 -0.151714 24 V 0.210097 -0.237056 25 V 0.216293 -0.211599 26 V 0.218227 -0.178901 27 V 0.224918 -0.243696 28 V 0.229010 -0.244548 29 V 0.234954 -0.245857 30 V 0.238252 -0.189017 31 V 0.239727 -0.207085 32 V 0.244455 -0.201747 33 V 0.244615 -0.228607 34 V 0.249279 -0.209640 Total kinetic energy from orbitals=-2.102709298960D+01 Exact polarizability: 62.761 0.004 67.153 -6.715 0.002 33.559 Approx polarizability: 52.478 0.007 60.147 -7.643 0.001 24.972 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 --- -948.6742 -2.9205 -1.2940 -0.1878 -0.0062 2.2446 Low frequencies --- 3.8544 145.0540 200.5559 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5134963 4.9015140 3.6313059 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 -- -948.6742 145.0540 200.5559 Red. masses -- 6.8318 2.0452 4.7279 Frc consts -- 3.6226 0.0254 0.1120 IR Inten -- 15.7305 0.5773 2.1969 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.14 0.12 -0.07 -0.04 0.16 0.02 0.21 0.09 2 1 -0.19 -0.05 -0.08 -0.02 -0.28 0.37 -0.09 0.09 0.12 3 1 -0.19 -0.05 -0.08 -0.20 0.21 0.29 -0.17 0.30 0.09 4 6 0.31 -0.14 0.12 0.07 -0.04 -0.16 -0.02 0.21 -0.09 5 1 -0.19 0.05 -0.08 0.02 -0.28 -0.37 0.09 0.09 -0.12 6 1 -0.19 0.05 -0.08 0.20 0.21 -0.30 0.17 0.30 -0.09 7 6 -0.33 0.09 -0.09 -0.07 0.05 0.05 0.24 -0.15 0.10 8 1 -0.10 0.06 -0.07 -0.06 0.04 0.14 0.26 -0.14 0.10 9 1 0.25 -0.07 0.17 -0.10 0.12 0.02 0.03 -0.10 0.01 10 6 0.03 0.11 -0.04 -0.01 -0.02 0.05 0.12 -0.08 0.06 11 1 0.10 -0.05 0.13 0.00 -0.08 0.10 0.22 -0.04 0.12 12 6 0.03 -0.11 -0.04 0.01 -0.02 -0.05 -0.12 -0.08 -0.06 13 1 0.10 0.05 0.13 0.00 -0.08 -0.10 -0.22 -0.04 -0.12 14 6 -0.33 -0.09 -0.09 0.07 0.05 -0.05 -0.24 -0.15 -0.10 15 1 -0.10 -0.06 -0.07 0.06 0.04 -0.14 -0.26 -0.14 -0.10 16 1 0.25 0.07 0.17 0.10 0.12 -0.02 -0.03 -0.10 -0.01 4 5 6 A A A Frequencies -- 272.3293 355.1008 406.8808 Red. masses -- 2.6567 2.7480 2.0297 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4119 0.6349 1.2566 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.07 -0.11 0.00 0.00 -0.11 0.03 -0.02 2 1 -0.03 -0.01 0.13 -0.09 0.01 0.01 -0.17 -0.03 -0.01 3 1 -0.20 0.00 0.06 -0.09 0.01 0.01 -0.18 0.06 -0.01 4 6 -0.10 0.00 0.07 -0.11 0.00 0.00 0.11 0.03 0.02 5 1 -0.03 0.01 0.13 -0.09 -0.01 0.01 0.17 -0.03 0.01 6 1 -0.20 0.00 0.06 -0.09 -0.01 0.01 0.18 0.06 0.01 7 6 -0.03 -0.07 -0.16 -0.02 0.22 0.01 0.05 -0.01 0.06 8 1 -0.03 -0.06 -0.35 -0.09 0.21 0.26 -0.06 0.00 0.09 9 1 -0.13 -0.22 -0.14 -0.02 0.47 -0.07 0.29 0.02 0.13 10 6 0.14 0.00 0.09 0.13 0.00 -0.04 -0.11 -0.03 -0.12 11 1 0.33 0.04 0.21 0.19 -0.11 0.10 -0.39 0.01 -0.36 12 6 0.14 0.00 0.09 0.13 0.00 -0.04 0.11 -0.03 0.12 13 1 0.33 -0.04 0.21 0.19 0.11 0.10 0.39 0.01 0.36 14 6 -0.03 0.07 -0.16 -0.02 -0.22 0.01 -0.05 -0.01 -0.06 15 1 -0.03 0.06 -0.35 -0.09 -0.21 0.26 0.06 0.00 -0.09 16 1 -0.12 0.22 -0.14 -0.02 -0.47 -0.07 -0.29 0.02 -0.13 7 8 9 A A A Frequencies -- 467.4624 592.4335 662.0117 Red. masses -- 3.6315 2.3566 1.0869 Frc consts -- 0.4676 0.4873 0.2807 IR Inten -- 3.5570 3.2330 5.9953 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 -0.07 0.11 0.01 0.00 0.00 -0.02 0.00 0.05 2 1 0.29 -0.06 0.14 0.00 0.00 -0.01 -0.41 0.08 -0.29 3 1 0.29 -0.05 0.11 0.04 -0.01 0.00 0.47 -0.08 0.08 4 6 -0.27 -0.07 -0.11 -0.01 0.00 0.00 -0.02 0.00 0.05 5 1 -0.30 -0.06 -0.14 0.00 0.00 0.01 -0.41 -0.08 -0.29 6 1 -0.29 -0.05 -0.11 -0.04 -0.01 0.00 0.47 0.07 0.08 7 6 0.09 0.02 0.08 0.03 0.09 -0.07 0.01 -0.01 -0.01 8 1 0.09 0.02 0.17 -0.14 0.08 0.30 0.02 -0.01 -0.02 9 1 0.01 0.13 0.00 0.10 0.48 -0.17 -0.02 -0.02 -0.02 10 6 -0.08 0.04 -0.07 0.12 -0.13 -0.13 0.00 0.00 -0.02 11 1 -0.25 0.07 -0.22 0.22 -0.05 -0.08 0.03 0.00 0.01 12 6 0.08 0.04 0.07 -0.12 -0.13 0.13 0.00 0.00 -0.02 13 1 0.25 0.07 0.22 -0.22 -0.05 0.08 0.03 0.00 0.01 14 6 -0.09 0.02 -0.08 -0.03 0.09 0.07 0.01 0.01 -0.01 15 1 -0.09 0.02 -0.17 0.14 0.08 -0.30 0.02 0.01 -0.02 16 1 -0.01 0.13 0.00 -0.10 0.48 0.17 -0.02 0.02 -0.02 10 11 12 A A A Frequencies -- 712.9617 796.7995 863.1622 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7737 0.0022 9.0544 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 0.02 -0.01 0.01 0.01 0.00 -0.03 2 1 0.04 -0.01 0.04 0.06 -0.02 0.04 -0.22 -0.42 0.16 3 1 -0.01 0.02 0.02 0.03 0.02 0.03 0.04 0.42 0.26 4 6 0.03 0.00 0.02 -0.02 -0.01 -0.01 0.01 0.00 -0.03 5 1 0.04 0.01 0.04 -0.06 -0.02 -0.04 -0.22 0.42 0.16 6 1 -0.01 -0.02 0.02 -0.03 0.02 -0.03 0.04 -0.42 0.26 7 6 -0.01 -0.04 -0.02 0.02 0.03 0.03 0.00 0.00 0.00 8 1 0.32 -0.10 0.31 -0.40 0.11 -0.33 0.00 0.00 -0.01 9 1 -0.29 0.16 -0.18 0.36 -0.14 0.20 -0.02 -0.01 -0.01 10 6 -0.05 -0.01 -0.03 0.07 -0.02 0.03 0.01 0.00 0.00 11 1 0.28 -0.02 0.24 -0.05 -0.01 -0.06 -0.03 0.00 -0.03 12 6 -0.05 0.01 -0.03 -0.07 -0.02 -0.03 0.01 0.00 0.00 13 1 0.28 0.02 0.24 0.05 -0.01 0.06 -0.03 0.00 -0.03 14 6 0.00 0.04 -0.02 -0.02 0.03 -0.03 0.00 0.00 0.00 15 1 0.32 0.10 0.31 0.40 0.11 0.33 0.00 0.00 0.00 16 1 -0.29 -0.16 -0.18 -0.36 -0.14 -0.20 -0.02 0.01 -0.01 13 14 15 A A A Frequencies -- 897.9880 924.2087 927.0392 Red. masses -- 1.2697 1.1337 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.8916 26.7842 0.8799 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 -0.03 0.00 0.01 0.01 -0.01 0.00 0.05 2 1 -0.21 -0.03 -0.10 -0.07 0.02 -0.05 -0.45 -0.02 -0.25 3 1 -0.23 0.01 -0.07 -0.09 -0.02 -0.03 0.46 0.02 0.13 4 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 0.01 0.00 -0.05 5 1 -0.21 0.03 -0.10 -0.07 -0.02 -0.04 0.45 -0.02 0.25 6 1 -0.24 -0.01 -0.07 -0.10 0.02 -0.03 -0.46 0.02 -0.13 7 6 0.03 0.01 0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 8 1 0.32 -0.02 -0.06 0.45 -0.03 0.03 -0.01 0.00 0.02 9 1 0.27 -0.26 0.21 -0.27 -0.11 -0.05 0.05 0.01 0.02 10 6 -0.01 0.04 -0.04 0.04 0.02 0.04 -0.01 0.00 0.01 11 1 0.20 -0.06 0.19 -0.34 0.02 -0.27 0.00 -0.02 0.03 12 6 -0.01 -0.04 -0.04 0.04 -0.02 0.04 0.01 0.00 -0.01 13 1 0.20 0.06 0.19 -0.34 -0.02 -0.27 0.00 -0.02 -0.03 14 6 0.03 -0.01 0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 15 1 0.32 0.02 -0.06 0.45 0.03 0.03 0.01 0.00 -0.02 16 1 0.27 0.26 0.21 -0.27 0.11 -0.05 -0.04 0.01 -0.02 16 17 18 A A A Frequencies -- 954.6842 973.5375 1035.6108 Red. masses -- 1.3242 1.4213 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4559 2.0764 0.7642 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.01 -0.01 0.00 0.00 0.04 0.00 0.02 2 1 0.21 0.02 0.10 0.00 0.02 -0.01 -0.28 -0.05 -0.16 3 1 0.21 0.02 0.07 0.04 -0.01 0.00 -0.29 -0.10 -0.10 4 6 0.02 0.03 0.01 0.01 0.00 0.00 -0.04 0.00 -0.02 5 1 0.21 -0.02 0.11 0.00 0.02 0.01 0.28 -0.05 0.16 6 1 0.20 -0.02 0.07 -0.04 -0.01 0.00 0.29 -0.10 0.10 7 6 0.01 0.10 0.03 -0.02 0.02 -0.02 0.03 0.03 0.02 8 1 0.04 0.11 -0.42 0.17 -0.01 0.05 -0.19 0.08 -0.27 9 1 -0.31 -0.23 0.01 -0.20 0.00 -0.07 -0.39 0.02 -0.12 10 6 -0.04 0.02 -0.03 0.10 -0.02 0.08 -0.01 -0.02 -0.02 11 1 0.10 -0.11 0.17 -0.48 0.03 -0.42 -0.03 -0.07 0.00 12 6 -0.04 -0.02 -0.03 -0.10 -0.02 -0.08 0.01 -0.02 0.02 13 1 0.10 0.11 0.17 0.48 0.03 0.42 0.03 -0.07 0.00 14 6 0.01 -0.10 0.03 0.02 0.02 0.02 -0.03 0.03 -0.02 15 1 0.04 -0.11 -0.42 -0.17 -0.01 -0.05 0.19 0.08 0.27 16 1 -0.31 0.23 0.01 0.20 0.00 0.07 0.39 0.02 0.12 19 20 21 A A A Frequencies -- 1047.8447 1092.2883 1092.6752 Red. masses -- 1.4824 1.2139 1.3309 Frc consts -- 0.9590 0.8533 0.9362 IR Inten -- 10.1492 110.9231 2.5465 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 -0.04 -0.01 -0.02 -0.09 -0.01 -0.02 2 1 -0.13 -0.02 -0.08 0.29 0.07 0.15 0.29 0.10 0.14 3 1 -0.20 -0.04 -0.05 0.34 0.08 0.10 0.37 0.02 0.08 4 6 -0.03 0.00 -0.01 -0.05 0.01 -0.02 0.08 -0.01 0.02 5 1 0.13 -0.02 0.08 0.32 -0.08 0.17 -0.24 0.09 -0.12 6 1 0.20 -0.04 0.05 0.39 -0.09 0.11 -0.32 0.00 -0.06 7 6 -0.01 -0.10 -0.04 -0.06 0.02 -0.05 0.06 -0.03 0.03 8 1 -0.39 -0.05 0.28 0.27 -0.04 0.16 -0.30 0.03 -0.08 9 1 0.15 0.31 -0.10 0.35 -0.06 0.12 -0.30 0.13 -0.14 10 6 -0.01 0.06 0.07 0.00 0.01 0.03 -0.01 0.02 0.00 11 1 -0.04 0.20 -0.06 0.00 0.05 0.00 0.00 0.08 -0.04 12 6 0.01 0.06 -0.07 0.00 -0.02 0.02 0.01 0.02 0.01 13 1 0.04 0.20 0.06 0.00 -0.06 -0.01 0.00 0.07 0.04 14 6 0.01 -0.10 0.04 -0.05 -0.02 -0.05 -0.07 -0.03 -0.04 15 1 0.39 -0.05 -0.28 0.23 0.04 0.14 0.34 0.03 0.11 16 1 -0.15 0.31 0.10 0.31 0.04 0.10 0.35 0.14 0.16 22 23 24 A A A Frequencies -- 1132.4211 1176.4420 1247.8429 Red. masses -- 1.4926 1.2990 1.1550 Frc consts -- 1.1278 1.0593 1.0597 IR Inten -- 0.3245 3.2344 0.8775 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 2 1 0.14 0.46 -0.12 -0.05 -0.01 -0.03 -0.04 0.00 -0.03 3 1 -0.03 -0.44 -0.17 -0.04 0.00 -0.01 -0.01 0.01 0.01 4 6 0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 5 1 -0.14 0.46 0.12 -0.05 0.01 -0.03 0.04 0.00 0.03 6 1 0.03 -0.44 0.17 -0.04 0.00 -0.01 0.01 0.01 -0.01 7 6 -0.01 0.00 0.00 0.03 0.04 -0.02 -0.05 0.00 0.05 8 1 0.03 0.00 0.02 0.04 0.06 -0.14 -0.03 -0.01 0.08 9 1 0.07 -0.04 0.04 0.04 0.17 -0.05 -0.12 -0.20 0.10 10 6 0.00 0.00 0.00 -0.06 0.07 0.04 0.01 -0.03 -0.02 11 1 0.01 -0.01 0.01 0.20 0.60 -0.13 0.26 0.55 -0.21 12 6 0.00 0.00 0.00 -0.06 -0.07 0.04 -0.01 -0.03 0.02 13 1 -0.01 -0.01 -0.01 0.20 -0.60 -0.13 -0.26 0.55 0.21 14 6 0.01 0.00 0.00 0.03 -0.04 -0.02 0.05 0.00 -0.05 15 1 -0.03 0.00 -0.02 0.04 -0.06 -0.14 0.03 -0.01 -0.08 16 1 -0.07 -0.04 -0.04 0.04 -0.17 -0.05 0.12 -0.20 -0.10 25 26 27 A A A Frequencies -- 1298.0771 1306.1342 1324.1624 Red. masses -- 1.1635 1.0427 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1926 0.3233 23.8843 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.04 0.00 0.01 -0.07 0.00 2 1 0.03 0.00 0.02 0.08 0.43 -0.23 0.07 0.39 -0.29 3 1 0.02 -0.01 0.00 -0.11 0.44 0.22 -0.15 0.41 0.26 4 6 -0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 -0.07 0.00 5 1 0.03 0.00 0.02 0.08 -0.43 -0.23 -0.07 0.39 0.28 6 1 0.02 0.01 0.00 -0.11 -0.44 0.22 0.15 0.41 -0.26 7 6 -0.02 0.01 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 8 1 -0.16 -0.01 0.30 -0.04 0.00 -0.02 0.01 0.00 -0.02 9 1 -0.19 -0.42 0.12 -0.04 0.02 -0.01 -0.01 0.02 -0.01 10 6 0.04 -0.04 -0.05 0.01 0.00 -0.01 0.00 0.00 0.00 11 1 0.18 0.30 -0.16 0.00 0.01 -0.01 0.00 -0.01 0.00 12 6 0.04 0.04 -0.05 0.01 0.00 -0.01 0.00 0.00 0.00 13 1 0.18 -0.30 -0.16 0.00 -0.01 -0.01 0.00 -0.01 0.00 14 6 -0.02 -0.01 0.03 0.00 0.01 0.01 0.00 0.00 0.00 15 1 -0.16 0.01 0.30 -0.04 0.00 -0.02 -0.01 0.00 0.02 16 1 -0.19 0.42 0.12 -0.04 -0.02 -0.01 0.01 0.02 0.01 28 29 30 A A A Frequencies -- 1328.2361 1388.7073 1443.9698 Red. masses -- 1.1035 2.1702 3.9008 Frc consts -- 1.1470 2.4658 4.7920 IR Inten -- 9.6711 15.5383 1.3756 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.04 0.01 -0.07 0.26 -0.03 2 1 0.00 0.00 0.01 -0.05 0.02 -0.08 0.14 -0.04 0.31 3 1 0.00 -0.02 -0.01 -0.08 0.03 0.02 0.30 -0.06 -0.12 4 6 0.00 0.00 0.00 0.02 0.04 0.01 -0.07 -0.26 -0.03 5 1 0.00 0.00 -0.01 -0.05 -0.02 -0.08 0.14 0.04 0.31 6 1 0.00 -0.02 0.01 -0.08 -0.03 0.02 0.30 0.05 -0.12 7 6 -0.03 -0.02 0.03 0.10 0.07 -0.12 0.03 -0.08 0.06 8 1 0.26 -0.01 -0.42 -0.25 0.06 0.41 -0.24 -0.02 0.05 9 1 0.15 0.44 -0.09 -0.01 -0.32 0.01 -0.25 0.08 -0.09 10 6 -0.02 -0.03 0.03 -0.07 0.12 0.07 0.05 0.21 -0.04 11 1 0.06 0.17 -0.05 -0.15 -0.18 0.18 -0.09 -0.03 -0.01 12 6 0.02 -0.03 -0.03 -0.07 -0.12 0.06 0.05 -0.21 -0.04 13 1 -0.06 0.17 0.05 -0.15 0.18 0.18 -0.09 0.03 -0.01 14 6 0.03 -0.02 -0.03 0.10 -0.07 -0.12 0.03 0.08 0.06 15 1 -0.26 0.00 0.42 -0.25 -0.06 0.41 -0.24 0.02 0.05 16 1 -0.15 0.44 0.09 -0.01 0.32 0.01 -0.25 -0.08 -0.09 31 32 33 A A A Frequencies -- 1605.8798 1609.7197 2704.6818 Red. masses -- 8.9511 7.0483 1.0872 Frc consts -- 13.6004 10.7606 4.6858 IR Inten -- 1.6003 0.1673 0.7416 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.39 0.00 -0.01 -0.01 -0.01 0.02 0.00 -0.05 2 1 -0.11 0.00 0.18 0.05 0.03 0.02 -0.24 0.27 0.33 3 1 0.08 0.00 -0.19 0.00 0.02 0.01 -0.06 -0.26 0.39 4 6 0.01 -0.39 0.01 0.01 -0.01 0.01 -0.02 0.00 0.05 5 1 -0.11 0.00 0.18 -0.06 0.03 -0.02 0.24 0.27 -0.33 6 1 0.08 0.00 -0.19 0.00 0.02 -0.02 0.06 -0.26 -0.39 7 6 0.12 0.15 -0.13 0.20 0.19 -0.20 0.00 -0.01 -0.01 8 1 0.05 0.09 -0.05 -0.02 0.16 0.09 0.01 0.08 0.00 9 1 0.11 -0.13 -0.01 0.09 -0.16 -0.09 -0.05 0.05 0.14 10 6 -0.14 -0.35 0.12 -0.25 -0.21 0.23 0.00 0.00 0.00 11 1 0.01 -0.03 0.07 0.08 0.37 0.00 0.02 -0.02 -0.03 12 6 -0.14 0.35 0.12 0.25 -0.21 -0.23 0.00 0.00 0.00 13 1 0.01 0.02 0.07 -0.08 0.37 0.00 -0.02 -0.02 0.03 14 6 0.12 -0.15 -0.13 -0.20 0.18 0.20 0.00 -0.01 0.01 15 1 0.05 -0.10 -0.04 0.02 0.16 -0.09 -0.01 0.08 0.00 16 1 0.11 0.14 -0.02 -0.09 -0.16 0.09 0.05 0.05 -0.14 34 35 36 A A A Frequencies -- 2708.7147 2711.7615 2735.8073 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8808 IR Inten -- 26.4384 10.0194 86.9634 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.06 2 1 0.03 -0.03 -0.04 -0.06 0.07 0.09 -0.24 0.29 0.34 3 1 0.00 0.01 -0.02 -0.02 -0.07 0.10 -0.06 -0.27 0.39 4 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 -0.06 5 1 0.03 0.04 -0.04 0.06 0.07 -0.09 -0.24 -0.29 0.34 6 1 0.00 -0.02 -0.02 0.01 -0.07 -0.10 -0.06 0.27 0.39 7 6 0.01 -0.04 -0.04 -0.01 0.04 0.04 0.00 0.00 0.00 8 1 0.05 0.35 0.01 -0.05 -0.37 -0.01 0.01 0.06 0.00 9 1 -0.18 0.16 0.52 0.17 -0.16 -0.49 -0.01 0.01 0.03 10 6 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 11 1 0.09 -0.08 -0.11 -0.11 0.10 0.14 0.02 -0.02 -0.02 12 6 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 13 1 0.09 0.08 -0.11 0.11 0.10 -0.14 0.02 0.02 -0.02 14 6 0.01 0.04 -0.04 0.01 0.04 -0.04 0.00 0.00 0.00 15 1 0.05 -0.36 0.01 0.05 -0.36 0.01 0.01 -0.06 0.00 16 1 -0.18 -0.17 0.53 -0.16 -0.16 0.48 -0.01 -0.01 0.03 37 38 39 A A A Frequencies -- 2752.0827 2758.4385 2762.6005 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7204 4.7288 IR Inten -- 65.9080 90.7784 28.1267 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.02 0.00 2 1 -0.01 0.01 0.02 0.19 -0.20 -0.28 0.11 -0.12 -0.16 3 1 0.01 0.02 -0.04 -0.07 -0.21 0.36 -0.04 -0.13 0.21 4 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.01 0.02 0.00 5 1 0.01 0.01 -0.02 0.19 0.20 -0.28 -0.11 -0.12 0.16 6 1 -0.01 0.02 0.04 -0.07 0.21 0.36 0.04 -0.13 -0.21 7 6 0.00 -0.02 -0.01 0.00 0.02 0.00 -0.01 -0.03 0.02 8 1 0.02 0.16 0.01 -0.04 -0.28 -0.03 0.06 0.50 0.05 9 1 -0.04 0.03 0.11 -0.02 0.04 0.07 0.10 -0.13 -0.32 10 6 0.03 -0.03 -0.03 -0.01 0.01 0.02 0.00 0.00 0.00 11 1 -0.37 0.32 0.47 0.16 -0.14 -0.20 0.01 -0.01 -0.02 12 6 -0.03 -0.03 0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 13 1 0.37 0.32 -0.47 0.16 0.14 -0.20 -0.02 -0.01 0.02 14 6 0.00 -0.02 0.01 0.00 -0.02 0.00 0.01 -0.03 -0.02 15 1 -0.02 0.16 -0.01 -0.04 0.28 -0.03 -0.06 0.50 -0.05 16 1 0.04 0.03 -0.11 -0.02 -0.04 0.07 -0.10 -0.13 0.32 40 41 42 A A A Frequencies -- 2763.7532 2771.6762 2774.1413 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8181 4.7522 4.7722 IR Inten -- 118.0865 24.7629 140.9349 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 -0.01 0.02 0.00 -0.01 0.04 0.00 2 1 -0.07 0.07 0.11 0.12 -0.13 -0.18 0.21 -0.22 -0.31 3 1 0.03 0.10 -0.16 -0.04 -0.12 0.20 -0.07 -0.22 0.37 4 6 0.00 0.01 0.01 -0.01 -0.02 0.00 0.01 0.04 0.00 5 1 -0.07 -0.07 0.11 0.12 0.13 -0.18 -0.21 -0.22 0.31 6 1 0.03 -0.10 -0.17 -0.04 0.12 0.20 0.07 -0.22 -0.37 7 6 -0.01 0.00 0.02 -0.01 -0.03 0.02 0.01 0.01 -0.01 8 1 0.01 0.10 0.01 0.06 0.51 0.05 -0.03 -0.26 -0.03 9 1 0.07 -0.07 -0.20 0.09 -0.12 -0.29 -0.06 0.07 0.19 10 6 -0.03 0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 0.34 -0.29 -0.42 -0.04 0.03 0.04 -0.04 0.03 0.05 12 6 -0.03 -0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.34 0.29 -0.42 -0.04 -0.03 0.04 0.04 0.03 -0.05 14 6 -0.01 0.00 0.02 -0.01 0.03 0.02 -0.01 0.01 0.01 15 1 0.01 -0.10 0.01 0.06 -0.51 0.05 0.03 -0.26 0.03 16 1 0.07 0.07 -0.20 0.09 0.12 -0.29 0.06 0.07 -0.19 ------------------- - 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 -- 410.23205 466.80532 734.91472 X 0.99964 0.00017 -0.02685 Y -0.00017 1.00000 0.00001 Z 0.02685 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11786 Rotational constants (GHZ): 4.39932 3.86615 2.45572 1 imaginary frequencies ignored. Zero-point vibrational energy 339296.1 (Joules/Mol) 81.09371 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.70 288.55 391.82 510.91 585.41 (Kelvin) 672.57 852.38 952.49 1025.79 1146.42 1241.90 1292.00 1329.73 1333.80 1373.58 1400.70 1490.01 1507.61 1571.56 1572.11 1629.30 1692.64 1795.37 1867.64 1879.23 1905.17 1911.03 1998.04 2077.55 2310.50 2316.02 3891.43 3897.23 3901.62 3936.21 3959.63 3968.77 3974.76 3976.42 3987.82 3991.37 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099767 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.776 77.508 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.934 Vibration 1 0.616 1.908 2.736 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.143 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129007D-45 -45.889386 -105.664217 Total V=0 0.356983D+14 13.552648 31.206125 Vib (Bot) 0.328676D-58 -58.483231 -134.662617 Vib (Bot) 1 0.139985D+01 0.146082 0.336365 Vib (Bot) 2 0.994002D+00 -0.002613 -0.006016 Vib (Bot) 3 0.708816D+00 -0.149467 -0.344160 Vib (Bot) 4 0.517841D+00 -0.285803 -0.658087 Vib (Bot) 5 0.435838D+00 -0.360675 -0.830484 Vib (Bot) 6 0.361600D+00 -0.441772 -1.017217 Vib (Bot) 7 0.254004D+00 -0.595159 -1.370404 Vib (V=0) 0.909500D+01 0.958803 2.207725 Vib (V=0) 1 0.198647D+01 0.298081 0.686357 Vib (V=0) 2 0.161267D+01 0.207546 0.477892 Vib (V=0) 3 0.136742D+01 0.135902 0.312927 Vib (V=0) 4 0.121983D+01 0.086300 0.198714 Vib (V=0) 5 0.116329D+01 0.065688 0.151253 Vib (V=0) 6 0.111705D+01 0.048074 0.110694 Vib (V=0) 7 0.106082D+01 0.025641 0.059041 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134291D+06 5.128048 11.807766 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010409 -0.000003197 -0.000001872 2 1 -0.000001807 -0.000002935 0.000001264 3 1 -0.000001900 0.000002133 0.000000542 4 6 0.000002377 0.000009851 0.000003862 5 1 -0.000004964 -0.000005008 -0.000005398 6 1 0.000002002 0.000000905 -0.000000678 7 6 0.000000251 -0.000007542 -0.000010375 8 1 0.000007168 0.000000495 0.000002845 9 1 0.000004953 -0.000000495 0.000013294 10 6 -0.000005221 0.000002693 -0.000002870 11 1 0.000000167 0.000001302 0.000001934 12 6 -0.000001511 -0.000004741 0.000007468 13 1 -0.000000795 -0.000000323 0.000000621 14 6 0.000008672 0.000002751 -0.000010264 15 1 0.000001354 0.000000736 -0.000002745 16 1 -0.000000337 0.000003375 0.000002372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013294 RMS 0.000004823 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011808 RMS 0.000003748 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.18479 0.00277 0.00840 0.01096 0.01107 Eigenvalues --- 0.01805 0.02300 0.02438 0.02617 0.02948 Eigenvalues --- 0.03152 0.03493 0.03875 0.03936 0.04217 Eigenvalues --- 0.04944 0.05840 0.07220 0.07447 0.07985 Eigenvalues --- 0.08753 0.09305 0.10472 0.10986 0.11092 Eigenvalues --- 0.12361 0.13717 0.14839 0.24949 0.25901 Eigenvalues --- 0.25988 0.26320 0.26991 0.27313 0.27716 Eigenvalues --- 0.27877 0.27937 0.28297 0.44521 0.57965 Eigenvalues --- 0.59591 0.66825 Eigenvectors required to have negative eigenvalues: R4 A14 D20 R7 D3 1 0.53404 0.31968 -0.24313 0.23568 -0.21383 R3 R12 R10 D5 A10 1 -0.20973 0.19681 -0.18450 -0.17735 0.17502 Angle between quadratic step and forces= 69.41 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038207 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R2 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R3 2.61114 0.00000 0.00000 0.00000 0.00000 2.61114 R4 3.99611 0.00001 0.00000 0.00015 0.00015 3.99626 R5 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R6 2.04718 0.00000 0.00000 0.00001 0.00001 2.04720 R7 4.29916 0.00001 0.00000 0.00071 0.00071 4.29987 R8 2.04452 0.00000 0.00000 0.00001 0.00001 2.04454 R9 2.05138 0.00001 0.00000 0.00003 0.00003 2.05141 R10 2.60737 0.00000 0.00000 0.00001 0.00001 2.60738 R11 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R12 2.66663 0.00000 0.00000 -0.00002 -0.00002 2.66661 R13 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R14 2.60740 -0.00001 0.00000 -0.00002 -0.00002 2.60738 R15 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 R16 2.05142 0.00000 0.00000 -0.00001 -0.00001 2.05141 A1 1.99324 0.00000 0.00000 0.00001 0.00001 1.99325 A2 2.11017 0.00000 0.00000 -0.00004 -0.00004 2.11013 A3 1.56380 0.00001 0.00000 0.00021 0.00021 1.56401 A4 2.10569 0.00000 0.00000 0.00005 0.00005 2.10574 A5 1.57233 0.00000 0.00000 -0.00025 -0.00025 1.57209 A6 1.91791 -0.00001 0.00000 -0.00002 -0.00002 1.91790 A7 2.11010 0.00001 0.00000 0.00003 0.00003 2.11013 A8 2.10578 -0.00001 0.00000 -0.00004 -0.00004 2.10574 A9 1.99329 0.00000 0.00000 -0.00005 -0.00005 1.99325 A10 1.38566 0.00001 0.00000 -0.00016 -0.00016 1.38550 A11 1.97867 0.00000 0.00000 -0.00005 -0.00005 1.97862 A12 2.11117 0.00000 0.00000 -0.00004 -0.00004 2.11113 A13 2.12519 0.00000 0.00000 0.00002 0.00002 2.12521 A14 1.42033 0.00000 0.00000 -0.00039 -0.00039 1.41994 A15 2.09688 0.00000 0.00000 -0.00002 -0.00002 2.09686 A16 2.10679 0.00001 0.00000 0.00005 0.00005 2.10684 A17 2.06548 0.00000 0.00000 -0.00003 -0.00003 2.06545 A18 2.06548 0.00000 0.00000 -0.00003 -0.00003 2.06545 A19 2.10678 0.00001 0.00000 0.00007 0.00007 2.10684 A20 2.09689 0.00000 0.00000 -0.00004 -0.00004 2.09686 A21 1.74393 0.00000 0.00000 0.00008 0.00008 1.74401 A22 1.78137 0.00000 0.00000 -0.00002 -0.00002 1.78134 A23 1.52543 0.00000 0.00000 -0.00006 -0.00006 1.52537 A24 2.11117 0.00000 0.00000 -0.00004 -0.00004 2.11113 A25 2.12517 0.00000 0.00000 0.00004 0.00004 2.12521 A26 1.97861 0.00000 0.00000 0.00000 0.00000 1.97862 D1 -0.00056 0.00000 0.00000 0.00056 0.00056 0.00000 D2 2.71391 0.00000 0.00000 0.00038 0.00038 2.71429 D3 -2.71478 0.00000 0.00000 0.00049 0.00049 -2.71429 D4 -0.00031 0.00000 0.00000 0.00031 0.00031 0.00000 D5 1.77964 0.00000 0.00000 0.00079 0.00079 1.78043 D6 -1.78908 0.00000 0.00000 0.00061 0.00061 -1.78847 D7 3.05511 0.00000 0.00000 -0.00067 -0.00067 3.05445 D8 -1.04902 0.00000 0.00000 -0.00069 -0.00069 -1.04971 D9 0.92924 0.00000 0.00000 -0.00070 -0.00070 0.92854 D10 -1.23484 0.00000 0.00000 -0.00065 -0.00065 -1.23549 D11 0.94422 0.00000 0.00000 -0.00068 -0.00068 0.94354 D12 2.92247 0.00000 0.00000 -0.00069 -0.00069 2.92179 D13 0.90953 -0.00001 0.00000 -0.00071 -0.00071 0.90882 D14 3.08859 0.00000 0.00000 -0.00073 -0.00073 3.08785 D15 -1.21634 0.00000 0.00000 -0.00074 -0.00074 -1.21708 D16 -1.57532 -0.00001 0.00000 0.00005 0.00005 -1.57527 D17 1.96769 -0.00001 0.00000 0.00022 0.00022 1.96792 D18 -0.87073 0.00000 0.00000 -0.00039 -0.00039 -0.87113 D19 -1.38482 -0.00001 0.00000 -0.00011 -0.00011 -1.38493 D20 2.14204 -0.00001 0.00000 0.00010 0.00010 2.14214 D21 0.01211 0.00000 0.00000 0.00008 0.00008 0.01219 D22 2.97151 0.00000 0.00000 0.00008 0.00008 2.97159 D23 2.73967 0.00000 0.00000 -0.00014 -0.00014 2.73953 D24 -0.58411 0.00000 0.00000 -0.00014 -0.00014 -0.58425 D25 -2.96272 0.00000 0.00000 0.00011 0.00011 -2.96261 D26 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D27 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D28 2.96253 0.00000 0.00000 0.00009 0.00009 2.96261 D29 -1.04081 0.00000 0.00000 0.00012 0.00012 -1.04069 D30 -2.97170 0.00000 0.00000 0.00010 0.00010 -2.97159 D31 0.58414 0.00000 0.00000 0.00011 0.00011 0.58425 D32 1.91862 0.00000 0.00000 0.00010 0.00010 1.91871 D33 -0.01227 0.00000 0.00000 0.00008 0.00008 -0.01219 D34 -2.73962 0.00000 0.00000 0.00009 0.00009 -2.73953 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001234 0.001800 YES RMS Displacement 0.000382 0.001200 YES Predicted change in Energy=-1.558289D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0828 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0833 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3818 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1147 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0828 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0833 -DE/DX = 0.0 ! ! R7 R(5,9) 2.275 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0819 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0855 -DE/DX = 0.0 ! ! R10 R(7,10) 1.3798 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0897 -DE/DX = 0.0 ! ! R12 R(10,12) 1.4111 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0897 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3798 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0819 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2041 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.9036 -DE/DX = 0.0 ! ! A3 A(2,1,14) 89.5991 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.6471 -DE/DX = 0.0 ! ! A5 A(3,1,14) 90.0881 -DE/DX = 0.0 ! ! A6 A(4,1,14) 109.8884 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.9 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.6523 -DE/DX = 0.0 ! ! A9 A(5,4,6) 114.2073 -DE/DX = 0.0 ! ! A10 A(4,5,9) 79.3926 -DE/DX = 0.0 ! ! A11 A(8,7,9) 113.3693 -DE/DX = 0.0 ! ! A12 A(8,7,10) 120.961 -DE/DX = 0.0 ! ! A13 A(9,7,10) 121.7642 -DE/DX = 0.0 ! ! A14 A(5,9,7) 81.3791 -DE/DX = 0.0 ! ! A15 A(7,10,11) 120.1424 -DE/DX = 0.0 ! ! A16 A(7,10,12) 120.7102 -DE/DX = 0.0 ! ! A17 A(11,10,12) 118.3432 -DE/DX = 0.0 ! ! A18 A(10,12,13) 118.3435 -DE/DX = 0.0 ! ! A19 A(10,12,14) 120.7094 -DE/DX = 0.0 ! ! A20 A(13,12,14) 120.1432 -DE/DX = 0.0 ! ! A21 A(1,14,12) 99.9196 -DE/DX = 0.0 ! ! A22 A(1,14,15) 102.0648 -DE/DX = 0.0 ! ! A23 A(1,14,16) 87.4007 -DE/DX = 0.0 ! ! A24 A(12,14,15) 120.961 -DE/DX = 0.0 ! ! A25 A(12,14,16) 121.7633 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.3662 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.032 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 155.4957 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -155.5456 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -0.018 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 101.9656 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -102.5068 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) 175.045 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -60.1045 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 53.2413 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) -70.7509 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) 54.0996 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 167.4454 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) 52.1124 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 176.9629 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -69.6913 -DE/DX = 0.0 ! ! D16 D(1,4,5,9) -90.2594 -DE/DX = 0.0 ! ! D17 D(6,4,5,9) 112.7406 -DE/DX = 0.0 ! ! D18 D(4,5,9,7) -49.8894 -DE/DX = 0.0 ! ! D19 D(8,7,9,5) -79.3445 -DE/DX = 0.0 ! ! D20 D(10,7,9,5) 122.7298 -DE/DX = 0.0 ! ! D21 D(8,7,10,11) 0.6938 -DE/DX = 0.0 ! ! D22 D(8,7,10,12) 170.2551 -DE/DX = 0.0 ! ! D23 D(9,7,10,11) 156.9717 -DE/DX = 0.0 ! ! D24 D(9,7,10,12) -33.4671 -DE/DX = 0.0 ! ! D25 D(7,10,12,13) -169.7514 -DE/DX = 0.0 ! ! D26 D(7,10,12,14) -0.005 -DE/DX = 0.0 ! ! D27 D(11,10,12,13) -0.0063 -DE/DX = 0.0 ! ! D28 D(11,10,12,14) 169.7402 -DE/DX = 0.0 ! ! D29 D(10,12,14,1) -59.6338 -DE/DX = 0.0 ! ! D30 D(10,12,14,15) -170.2657 -DE/DX = 0.0 ! ! D31 D(10,12,14,16) 33.4689 -DE/DX = 0.0 ! ! D32 D(13,12,14,1) 109.9287 -DE/DX = 0.0 ! ! D33 D(13,12,14,15) -0.7032 -DE/DX = 0.0 ! ! D34 D(13,12,14,16) -156.9686 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RPM6|ZDO|C6H10|LH3115|19-Feb-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-1.3306960583,0.0837370379,0.0271933198|H,-2.04 49337921,0.2739174693,0.8184859387|H,-1.4961355881,0.6675754045,-0.870 2319505|C,-0.6304078225,-1.106235854,-0.0258066804|H,-0.780620742,-1.8 736707159,0.7231436741|H,-0.2363142215,-1.4737780268,-0.9655889326|C,1 .3385227965,-0.8145291508,0.688682887|H,1.7799781626,-1.7909727519,0.5 396361478|H,0.9074835337,-0.6830538444,1.6762663808|C,1.7165551081,0.2 614251441,-0.0879466071|H,2.4615159246,0.134690903,-0.8730249034|C,1.0 011216323,1.4764989429,-0.0331219244|H,1.2215900801,2.240708742,-0.777 9345994|C,-0.0914823958,1.613982914,0.7982014593|H,-0.7353075293,2.480 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 19:06:58 2018.