Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2256. 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 07-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\3rd year\Transition States\Ex 1\TS-PM6-2nd.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 0.43723 -1.41646 0.51315 H 0.05324 -1.03493 1.45372 H 0.34139 -2.48975 0.41568 C 1.2666 -0.69589 -0.29029 H 1.84973 -1.18372 -1.07142 C 1.2408 0.73806 -0.28951 H 1.80576 1.24757 -1.07007 C 0.38531 1.42706 0.51454 H 0.25255 2.49676 0.41942 H 0.01723 1.03108 1.45566 C -1.49568 0.65723 -0.2542 H -1.98072 1.22147 0.5323 H -1.29811 1.22831 -1.15311 C -1.47481 -0.70402 -0.25427 H -1.25889 -1.2695 -1.15248 H -1.93891 -1.28323 0.53378 Add virtual bond connecting atoms C11 and C8 Dist= 4.11D+00. Add virtual bond connecting atoms C11 and H10 Dist= 4.37D+00. Add virtual bond connecting atoms H12 and H10 Dist= 4.17D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.12D+00. Add virtual bond connecting atoms C14 and H2 Dist= 4.38D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0852 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.082 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3611 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.18 calculate D2E/DX2 analytically ! ! R5 R(2,14) 2.3155 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.09 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.4342 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.09 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.3613 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0821 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0854 calculate D2E/DX2 analytically ! ! R12 R(8,11) 2.173 calculate D2E/DX2 analytically ! ! R13 R(10,11) 2.3135 calculate D2E/DX2 analytically ! ! R14 R(10,12) 2.2092 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0827 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0832 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3614 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0831 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0825 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2964 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.7586 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.7328 calculate D2E/DX2 analytically ! ! A4 A(3,1,14) 102.4027 calculate D2E/DX2 analytically ! ! A5 A(4,1,14) 98.8371 calculate D2E/DX2 analytically ! ! A6 A(1,4,5) 120.8008 calculate D2E/DX2 analytically ! ! A7 A(1,4,6) 121.2002 calculate D2E/DX2 analytically ! ! A8 A(5,4,6) 117.2245 calculate D2E/DX2 analytically ! ! A9 A(4,6,7) 117.2355 calculate D2E/DX2 analytically ! ! A10 A(4,6,8) 121.1774 calculate D2E/DX2 analytically ! ! A11 A(7,6,8) 120.8061 calculate D2E/DX2 analytically ! ! A12 A(6,8,9) 121.7041 calculate D2E/DX2 analytically ! ! A13 A(6,8,10) 122.727 calculate D2E/DX2 analytically ! ! A14 A(6,8,11) 98.9593 calculate D2E/DX2 analytically ! ! A15 A(9,8,10) 113.2822 calculate D2E/DX2 analytically ! ! A16 A(9,8,11) 102.2934 calculate D2E/DX2 analytically ! ! A17 A(8,10,12) 85.0 calculate D2E/DX2 analytically ! ! A18 A(8,11,12) 86.9146 calculate D2E/DX2 analytically ! ! A19 A(8,11,13) 87.0716 calculate D2E/DX2 analytically ! ! A20 A(8,11,14) 109.9367 calculate D2E/DX2 analytically ! ! A21 A(10,11,13) 114.1346 calculate D2E/DX2 analytically ! ! A22 A(10,11,14) 98.719 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.1931 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 121.8701 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 121.624 calculate D2E/DX2 analytically ! ! A26 A(1,14,11) 109.8891 calculate D2E/DX2 analytically ! ! A27 A(1,14,15) 86.9312 calculate D2E/DX2 analytically ! ! A28 A(1,14,16) 86.8414 calculate D2E/DX2 analytically ! ! A29 A(2,14,11) 98.7994 calculate D2E/DX2 analytically ! ! A30 A(2,14,15) 113.9243 calculate D2E/DX2 analytically ! ! A31 A(2,14,16) 70.7003 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 121.6764 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 121.8957 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.1922 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 162.9654 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -27.3945 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 1.0049 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 170.645 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) -109.5871 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) 60.053 calculate D2E/DX2 analytically ! ! D7 D(3,1,14,11) -177.3805 calculate D2E/DX2 analytically ! ! D8 D(3,1,14,15) -54.7081 calculate D2E/DX2 analytically ! ! D9 D(3,1,14,16) 59.7464 calculate D2E/DX2 analytically ! ! D10 D(4,1,14,11) -51.9872 calculate D2E/DX2 analytically ! ! D11 D(4,1,14,15) 70.6853 calculate D2E/DX2 analytically ! ! D12 D(4,1,14,16) -174.8603 calculate D2E/DX2 analytically ! ! D13 D(1,4,6,7) -169.9868 calculate D2E/DX2 analytically ! ! D14 D(1,4,6,8) -0.0316 calculate D2E/DX2 analytically ! ! D15 D(5,4,6,7) 0.0096 calculate D2E/DX2 analytically ! ! D16 D(5,4,6,8) 169.9648 calculate D2E/DX2 analytically ! ! D17 D(4,6,8,9) -170.7754 calculate D2E/DX2 analytically ! ! D18 D(4,6,8,10) 27.5598 calculate D2E/DX2 analytically ! ! D19 D(4,6,8,11) -60.2428 calculate D2E/DX2 analytically ! ! D20 D(7,6,8,9) -1.1776 calculate D2E/DX2 analytically ! ! D21 D(7,6,8,10) -162.8423 calculate D2E/DX2 analytically ! ! D22 D(7,6,8,11) 109.3551 calculate D2E/DX2 analytically ! ! D23 D(6,8,10,12) -119.4638 calculate D2E/DX2 analytically ! ! D24 D(9,8,10,12) 77.4756 calculate D2E/DX2 analytically ! ! D25 D(6,8,11,12) 175.1057 calculate D2E/DX2 analytically ! ! D26 D(6,8,11,13) -70.4567 calculate D2E/DX2 analytically ! ! D27 D(6,8,11,14) 52.2231 calculate D2E/DX2 analytically ! ! D28 D(9,8,11,12) -59.5236 calculate D2E/DX2 analytically ! ! D29 D(9,8,11,13) 54.914 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,14) 177.5938 calculate D2E/DX2 analytically ! ! D31 D(8,10,11,12) -122.5021 calculate D2E/DX2 analytically ! ! D32 D(8,11,14,1) -0.1196 calculate D2E/DX2 analytically ! ! D33 D(8,11,14,2) 26.1757 calculate D2E/DX2 analytically ! ! D34 D(8,11,14,15) -99.114 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,16) 98.863 calculate D2E/DX2 analytically ! ! D36 D(10,11,14,1) -26.4069 calculate D2E/DX2 analytically ! ! D37 D(10,11,14,2) -0.1116 calculate D2E/DX2 analytically ! ! D38 D(10,11,14,15) -125.4013 calculate D2E/DX2 analytically ! ! D39 D(10,11,14,16) 72.5757 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,1) -99.2157 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,2) -72.9204 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) 161.7899 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) -0.2331 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,1) 99.0603 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,2) 125.3556 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) 0.0659 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) -161.9571 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 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 0.437233 -1.416459 0.513152 2 1 0 0.053243 -1.034932 1.453720 3 1 0 0.341390 -2.489746 0.415682 4 6 0 1.266602 -0.695888 -0.290294 5 1 0 1.849734 -1.183716 -1.071422 6 6 0 1.240797 0.738063 -0.289511 7 1 0 1.805764 1.247567 -1.070073 8 6 0 0.385310 1.427059 0.514536 9 1 0 0.252545 2.496759 0.419424 10 1 0 0.017229 1.031084 1.455663 11 6 0 -1.495681 0.657229 -0.254198 12 1 0 -1.980719 1.221474 0.532304 13 1 0 -1.298110 1.228314 -1.153111 14 6 0 -1.474806 -0.704016 -0.254267 15 1 0 -1.258893 -1.269501 -1.152478 16 1 0 -1.938912 -1.283231 0.533785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085209 0.000000 3 H 1.081957 1.810258 0.000000 4 C 1.361103 2.151460 2.138304 0.000000 5 H 2.135464 3.102557 2.488432 1.090037 0.000000 6 C 2.435559 2.755477 3.424176 1.434183 2.162273 7 H 3.387700 3.827619 4.280113 2.162352 2.431681 8 C 2.843992 2.655887 3.918298 2.435432 3.387617 9 H 3.918694 3.685421 4.987297 3.424180 4.280132 10 H 2.656162 2.066332 3.685497 2.755310 3.827476 11 C 2.936863 2.859992 3.704999 3.076107 3.904963 12 H 3.578484 3.174489 4.379377 3.859798 4.798880 13 H 3.575286 3.707291 4.355805 3.320354 3.966546 14 C 2.180000 2.315526 2.633673 2.741657 3.456939 15 H 2.381756 2.927284 2.551279 2.729564 3.110867 16 H 2.379967 2.208306 2.582519 3.361458 4.115876 6 7 8 9 10 6 C 0.000000 7 H 1.089981 0.000000 8 C 1.361273 2.135625 0.000000 9 H 2.138280 2.488288 1.082096 0.000000 10 H 2.151421 3.102429 1.085357 1.810349 0.000000 11 C 2.737899 3.451622 2.172951 2.625630 2.313501 12 H 3.359648 4.111661 2.375011 2.574211 2.209217 13 H 2.726206 3.105044 2.377908 2.546831 2.928262 14 C 3.074953 3.903378 2.931309 3.698995 2.856677 15 H 3.320162 3.966679 3.571243 4.352015 3.704535 16 H 3.856682 4.795821 3.570441 4.370799 3.167397 11 12 13 14 15 11 C 0.000000 12 H 1.082691 0.000000 13 H 1.083151 1.818413 0.000000 14 C 1.361405 2.140596 2.138466 0.000000 15 H 2.138987 3.092650 2.498123 1.083133 0.000000 16 H 2.140737 2.505054 3.092588 1.082548 1.818268 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.437233 -1.416459 0.513152 2 1 0 0.053243 -1.034932 1.453720 3 1 0 0.341390 -2.489746 0.415682 4 6 0 1.266602 -0.695888 -0.290294 5 1 0 1.849734 -1.183716 -1.071422 6 6 0 1.240797 0.738063 -0.289511 7 1 0 1.805764 1.247567 -1.070073 8 6 0 0.385310 1.427059 0.514536 9 1 0 0.252545 2.496759 0.419424 10 1 0 0.017229 1.031084 1.455663 11 6 0 -1.495681 0.657229 -0.254198 12 1 0 -1.980719 1.221474 0.532304 13 1 0 -1.298110 1.228314 -1.153111 14 6 0 -1.474806 -0.704016 -0.254267 15 1 0 -1.258893 -1.269501 -1.152478 16 1 0 -1.938912 -1.283231 0.533785 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3579785 3.8074917 2.4216680 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.826250351964 -2.676718917918 0.969717556303 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 0.100613857844 -1.955738876887 2.747132484104 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 0.645133334754 -4.704937941121 0.785524513939 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 2.393531100661 -1.315037749704 -0.548576801348 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 3.495491589836 -2.236899132510 -2.024694059084 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 2.344766554203 1.394737135580 -0.547096541074 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 3.412400146391 2.357559264461 -2.022145555524 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 0.728130568986 2.696750221043 0.972331784538 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 0.477240866618 4.718190224696 0.792597210834 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 0.032558878731 1.948467003575 2.750803844035 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 -2.826427338212 1.241982500054 -0.480364434274 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 -3.743017241647 2.308251200283 1.005908438467 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 H13 Shell 13 S 6 bf 28 - 28 -2.453072004323 2.321176337228 -2.179063859359 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 -2.786980201424 -1.330397012257 -0.480495184425 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 -2.378962182071 -2.399009885837 -2.177868550888 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 -3.664013463197 -2.424955254678 1.008707255151 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 143.8210541391 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) = 0.110369029520 A.U. after 14 cycles NFock= 13 Conv=0.47D-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=1.62D-02 Max=1.19D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.71D-03 Max=3.06D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.80D-04 Max=5.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.93D-05 Max=8.14D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.47D-05 Max=1.25D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.60D-06 Max=2.31D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.40D-07 Max=4.49D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=9.43D-08 Max=1.06D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 10 RMS=1.85D-08 Max=1.58D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.68D-09 Max=1.52D-08 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 -- -1.05930 -0.95647 -0.93206 -0.80527 -0.75243 Alpha occ. eigenvalues -- -0.65921 -0.62057 -0.58887 -0.53519 -0.51444 Alpha occ. eigenvalues -- -0.50618 -0.46102 -0.45713 -0.43951 -0.42884 Alpha occ. eigenvalues -- -0.33242 -0.33160 Alpha virt. eigenvalues -- 0.01662 0.03605 0.09421 0.17870 0.19501 Alpha virt. eigenvalues -- 0.20997 0.21434 0.21675 0.21962 0.22254 Alpha virt. eigenvalues -- 0.22871 0.23645 0.23666 0.23905 0.24597 Alpha virt. eigenvalues -- 0.24601 0.24911 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05930 -0.95647 -0.93206 -0.80527 -0.75243 1 1 C 1S 0.35094 -0.10817 -0.47007 0.36290 0.03193 2 1PX 0.03848 -0.11116 -0.05739 -0.06637 0.15777 3 1PY 0.10035 -0.04409 0.00370 -0.08734 0.02808 4 1PZ -0.06027 0.04093 0.06386 0.12225 -0.05985 5 2 H 1S 0.16326 -0.01107 -0.17232 0.23465 -0.04703 6 3 H 1S 0.12106 -0.02436 -0.22238 0.21532 -0.01267 7 4 C 1S 0.41690 -0.30075 -0.29572 -0.27676 0.17852 8 1PX -0.09010 -0.00952 0.08025 -0.14481 0.02102 9 1PY 0.05873 -0.05878 0.20848 -0.20694 -0.11356 10 1PZ 0.06244 -0.01641 -0.06877 0.18176 0.00622 11 5 H 1S 0.13791 -0.12197 -0.13528 -0.19135 0.11532 12 6 C 1S 0.41745 -0.29602 0.29925 -0.27777 -0.17748 13 1PX -0.08829 -0.01320 -0.08737 -0.15208 -0.01594 14 1PY -0.06162 0.06168 0.20466 0.20071 -0.11479 15 1PZ 0.06251 -0.01525 0.06905 0.18187 -0.00803 16 7 H 1S 0.13814 -0.11985 0.13683 -0.19190 -0.11401 17 8 C 1S 0.35236 -0.10010 0.47104 0.36222 -0.03374 18 1PX 0.04191 -0.11248 0.05894 -0.06986 -0.15905 19 1PY -0.09878 0.04002 0.00574 0.08489 0.02287 20 1PZ -0.06054 0.03971 -0.06426 0.12282 0.05849 21 9 H 1S 0.12174 -0.02055 0.22265 0.21511 0.01220 22 10 H 1S 0.16380 -0.00814 0.17206 0.23461 0.04506 23 11 C 1S 0.27831 0.51111 0.10314 -0.11952 0.40810 24 1PX 0.04595 -0.03565 0.02919 0.04756 -0.03191 25 1PY -0.06413 -0.15047 0.08088 0.08188 0.28514 26 1PZ 0.01271 -0.00291 0.00981 0.05921 0.00034 27 12 H 1S 0.11477 0.20802 0.07273 -0.01046 0.29184 28 13 H 1S 0.12001 0.19438 0.07579 -0.05282 0.27391 29 14 C 1S 0.27750 0.50930 -0.11243 -0.12168 -0.40805 30 1PX 0.04368 -0.04052 -0.03050 0.04995 0.02226 31 1PY 0.06606 0.15056 0.07684 -0.07882 0.28616 32 1PZ 0.01263 -0.00298 -0.00949 0.05889 -0.00086 33 15 H 1S 0.11949 0.19307 -0.07933 -0.05402 -0.27393 34 16 H 1S 0.11436 0.20671 -0.07647 -0.01193 -0.29200 6 7 8 9 10 O O O O O Eigenvalues -- -0.65921 -0.62057 -0.58887 -0.53519 -0.51444 1 1 C 1S -0.24270 0.06103 -0.00801 -0.00435 0.03242 2 1PX 0.15365 0.03016 -0.08234 -0.25343 -0.01393 3 1PY 0.12392 -0.34909 -0.10405 -0.05104 -0.06870 4 1PZ -0.25145 -0.15581 0.15071 0.29100 0.15944 5 2 H 1S -0.24292 -0.15228 0.10165 0.23211 0.10566 6 3 H 1S -0.19220 0.26294 0.06264 0.03896 0.05150 7 4 C 1S 0.27821 -0.00245 0.02437 -0.01695 -0.01718 8 1PX 0.07308 0.13001 0.19802 0.16003 0.14557 9 1PY -0.15674 -0.30071 0.04193 0.28676 -0.01723 10 1PZ -0.12000 -0.22982 -0.14189 -0.17983 -0.06632 11 5 H 1S 0.25551 0.23955 0.14066 0.05714 0.09075 12 6 C 1S -0.27818 -0.00337 0.02549 -0.01748 -0.01507 13 1PX -0.06723 0.11889 0.20012 0.17038 0.13974 14 1PY -0.16044 0.30500 -0.03396 -0.28079 0.02209 15 1PZ 0.12070 -0.22897 -0.14262 -0.18029 -0.05859 16 7 H 1S -0.25617 0.23865 0.14196 0.05686 0.08579 17 8 C 1S 0.24243 0.06194 -0.00896 -0.00433 0.03438 18 1PX -0.15756 0.01739 -0.08571 -0.25511 -0.01298 19 1PY 0.11681 0.35096 0.10053 0.04283 0.05047 20 1PZ 0.25281 -0.15444 0.15044 0.29067 0.16385 21 9 H 1S 0.19121 0.26391 0.06201 0.03988 0.03924 22 10 H 1S 0.24375 -0.15157 0.10100 0.23148 0.11260 23 11 C 1S -0.14645 0.01350 -0.00380 -0.02371 0.01409 24 1PX 0.02710 -0.00445 -0.19315 0.11919 0.10473 25 1PY -0.09820 0.07965 0.04224 0.21090 -0.55809 26 1PZ 0.04565 -0.13681 0.43191 -0.21287 -0.04240 27 12 H 1S -0.07805 -0.02738 0.28156 -0.06306 -0.26002 28 13 H 1S -0.12530 0.11516 -0.24293 0.20164 -0.17298 29 14 C 1S 0.14616 0.01521 -0.00409 -0.02372 0.01350 30 1PX -0.02405 -0.00230 -0.19115 0.12579 0.08702 31 1PY -0.09938 -0.08082 -0.04794 -0.20714 0.56116 32 1PZ -0.04308 -0.13698 0.43184 -0.21337 -0.04415 33 15 H 1S 0.12389 0.11631 -0.24289 0.20202 -0.17221 34 16 H 1S 0.07918 -0.02641 0.28115 -0.06327 -0.26108 11 12 13 14 15 O O O O O Eigenvalues -- -0.50618 -0.46102 -0.45713 -0.43951 -0.42884 1 1 C 1S 0.05188 0.04504 -0.00232 0.00697 -0.00293 2 1PX 0.07491 0.12841 0.30251 0.05355 -0.11132 3 1PY 0.48579 -0.04794 0.02798 -0.32430 0.06939 4 1PZ 0.09371 -0.30352 0.24338 -0.05431 0.20989 5 2 H 1S 0.17171 -0.22307 0.08025 -0.16946 0.17298 6 3 H 1S -0.34159 0.07656 -0.06233 0.27169 -0.06534 7 4 C 1S 0.05736 -0.07291 0.02451 0.04981 0.02038 8 1PX -0.15331 -0.24081 0.32144 0.00598 0.11981 9 1PY 0.00602 0.01499 -0.13012 0.41314 0.00875 10 1PZ 0.21952 0.21597 0.27714 0.17209 -0.13014 11 5 H 1S -0.14625 -0.27724 0.04228 -0.22721 0.14670 12 6 C 1S -0.05785 0.07397 0.02239 0.04945 -0.02075 13 1PX 0.15855 0.24982 0.30795 0.01949 -0.12161 14 1PY 0.01360 0.02731 0.14066 -0.41281 0.00807 15 1PZ -0.22041 -0.20615 0.28591 0.17395 0.12778 16 7 H 1S 0.14929 0.27756 0.03212 -0.22944 -0.14463 17 8 C 1S -0.05073 -0.04510 -0.00101 0.00706 0.00297 18 1PX -0.09137 -0.11646 0.30930 0.04434 0.10751 19 1PY 0.48458 -0.05281 -0.01629 0.32745 0.07034 20 1PZ -0.08711 0.31079 0.23362 -0.05606 -0.21031 21 9 H 1S 0.34275 -0.07791 -0.06009 0.27287 0.06284 22 10 H 1S -0.16802 0.22487 0.07323 -0.17164 -0.17188 23 11 C 1S -0.01662 -0.00325 0.01822 0.00521 0.00308 24 1PX -0.00208 -0.10582 -0.30567 -0.14831 -0.16741 25 1PY -0.01246 -0.00475 0.04689 -0.07721 0.00014 26 1PZ -0.03724 0.24612 -0.19263 -0.03341 0.39062 27 12 H 1S -0.03047 0.18656 0.02237 0.00044 0.29703 28 13 H 1S 0.01789 -0.18557 0.09238 -0.02934 -0.28904 29 14 C 1S 0.01716 0.00386 0.01793 0.00561 -0.00317 30 1PX 0.00493 0.09475 -0.30581 -0.14917 0.16833 31 1PY 0.00823 -0.00401 -0.05599 0.07255 0.00564 32 1PZ 0.03563 -0.25345 -0.18464 -0.03599 -0.39002 33 15 H 1S -0.02434 0.18925 0.08615 -0.02727 0.28854 34 16 H 1S 0.02119 -0.18579 0.02687 -0.00183 -0.29722 16 17 18 19 20 O O V V V Eigenvalues -- -0.33242 -0.33160 0.01662 0.03605 0.09421 1 1 C 1S -0.06660 0.01588 -0.06124 0.01316 -0.03762 2 1PX 0.30768 -0.36209 0.47534 0.07841 0.34407 3 1PY -0.11591 0.08997 -0.11787 -0.00600 -0.07980 4 1PZ 0.13002 -0.24942 0.29756 0.05701 0.19008 5 2 H 1S -0.08514 -0.03289 0.01256 0.06181 0.01365 6 3 H 1S 0.03099 -0.02177 0.00628 0.00049 -0.01903 7 4 C 1S 0.00549 0.00260 -0.00551 -0.01646 -0.05225 8 1PX 0.39445 -0.06893 -0.27147 -0.31918 -0.32265 9 1PY -0.01996 0.02363 0.04352 -0.00096 -0.00518 10 1PZ 0.35768 -0.10536 -0.23217 -0.25729 -0.29548 11 5 H 1S -0.03350 0.03268 -0.02699 0.00808 0.00412 12 6 C 1S 0.00519 0.00344 -0.00578 0.01634 0.05246 13 1PX 0.14252 0.37293 -0.27741 0.31138 0.32305 14 1PY -0.00545 0.04278 -0.05335 0.00874 0.00638 15 1PZ 0.09173 0.36109 -0.23829 0.25056 0.29623 16 7 H 1S 0.01112 -0.04514 -0.02677 -0.00896 -0.00391 17 8 C 1S -0.02030 -0.06630 -0.06154 -0.01484 0.03850 18 1PX -0.15472 0.44193 0.47174 -0.06370 -0.34359 19 1PY -0.02394 0.16020 0.13403 -0.00467 -0.09229 20 1PZ -0.14870 0.23764 0.29818 -0.04757 -0.19137 21 9 H 1S -0.00341 0.03731 0.00660 -0.00092 0.01904 22 10 H 1S -0.07221 -0.05650 0.01453 -0.06194 -0.01361 23 11 C 1S 0.03927 0.06536 0.03047 0.05350 -0.04630 24 1PX 0.52314 0.11485 0.14582 0.52298 -0.34266 25 1PY 0.06932 0.07184 0.03154 0.06323 -0.04650 26 1PZ 0.21692 0.02005 0.06273 0.20952 -0.14286 27 12 H 1S -0.00423 0.04015 0.04226 -0.03714 -0.00303 28 13 H 1S -0.00971 0.07265 0.03574 -0.02743 -0.00136 29 14 C 1S 0.07548 0.00040 0.03186 -0.05169 0.04546 30 1PX 0.36815 0.39462 0.16425 -0.52087 0.34251 31 1PY -0.08545 -0.01071 -0.02820 0.04547 -0.03527 32 1PZ 0.12646 0.17669 0.06938 -0.20720 0.14163 33 15 H 1S 0.05811 -0.04471 0.03464 0.02838 0.00084 34 16 H 1S 0.03172 -0.02374 0.04053 0.03760 0.00282 21 22 23 24 25 V V V V V Eigenvalues -- 0.17870 0.19501 0.20997 0.21434 0.21675 1 1 C 1S 0.01805 -0.10867 -0.02664 -0.04374 0.14151 2 1PX 0.09377 -0.20462 -0.01117 0.00809 0.11187 3 1PY 0.19838 -0.04677 -0.05069 0.00000 0.42472 4 1PZ -0.00122 0.30867 -0.01448 -0.02988 0.02672 5 2 H 1S -0.08411 -0.24525 0.04137 0.05568 -0.24317 6 3 H 1S 0.24373 0.06303 -0.03204 0.02917 0.31190 7 4 C 1S 0.19718 0.03086 0.03333 0.01493 -0.24265 8 1PX 0.01693 -0.27547 -0.00744 0.01950 0.10102 9 1PY 0.58012 -0.04209 -0.02300 -0.01922 0.15031 10 1PZ -0.02929 0.29465 0.00959 -0.00637 -0.10450 11 5 H 1S 0.08879 0.34325 -0.02231 -0.03803 0.12015 12 6 C 1S -0.19666 0.03198 0.03372 -0.01353 -0.24628 13 1PX -0.03860 -0.27758 -0.00858 -0.01953 0.10732 14 1PY 0.57935 0.03112 0.02285 -0.01921 -0.14447 15 1PZ 0.03055 0.29490 0.00986 0.00682 -0.10527 16 7 H 1S -0.08848 0.34324 -0.02233 0.03742 0.12134 17 8 C 1S -0.01825 -0.10909 -0.02675 0.04394 0.14287 18 1PX -0.10135 -0.20657 -0.01337 -0.00883 0.12794 19 1PY 0.19587 0.03856 0.05048 0.00271 -0.42263 20 1PZ 0.00220 0.31005 -0.01387 0.03029 0.02589 21 9 H 1S -0.24438 0.06392 -0.03222 -0.03227 0.31261 22 10 H 1S 0.08391 -0.24634 0.04104 -0.05506 -0.24435 23 11 C 1S -0.00584 0.00711 -0.02558 -0.13389 0.01801 24 1PX 0.00002 0.00672 0.16878 -0.07431 0.00639 25 1PY 0.00944 0.00508 -0.01847 0.61262 0.01920 26 1PZ -0.00068 -0.00566 -0.39873 -0.01610 -0.05453 27 12 H 1S -0.00505 0.00366 0.41289 -0.21976 0.03447 28 13 H 1S -0.00053 -0.01388 -0.36597 -0.21075 -0.07441 29 14 C 1S 0.00596 0.00718 -0.02449 0.13533 0.01884 30 1PX -0.00038 0.00666 0.16649 0.05451 0.00736 31 1PY 0.00937 -0.00522 0.02484 0.61363 -0.01526 32 1PZ 0.00085 -0.00557 -0.39772 0.01657 -0.05401 33 15 H 1S 0.00058 -0.01410 -0.36506 0.21020 -0.07283 34 16 H 1S 0.00474 0.00347 0.41160 0.21756 0.03559 26 27 28 29 30 V V V V V Eigenvalues -- 0.21962 0.22254 0.22871 0.23645 0.23666 1 1 C 1S -0.19868 0.15433 0.41201 -0.15016 -0.14197 2 1PX -0.24813 -0.01748 -0.04935 0.03426 0.01918 3 1PY -0.07641 0.14651 -0.11435 0.30183 0.21772 4 1PZ 0.34929 0.11758 0.13418 0.02120 -0.01008 5 2 H 1S -0.21526 -0.29111 -0.33022 0.00958 0.03725 6 3 H 1S 0.10055 0.03293 -0.37025 0.36635 0.26396 7 4 C 1S 0.32910 -0.35574 -0.01874 -0.06618 -0.10822 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-0.06481 0.23614 -0.30534 28 13 H 1S -0.00327 0.00381 -0.09680 0.13177 -0.18776 29 14 C 1S 0.00260 0.07566 0.08938 0.26660 -0.42300 30 1PX 0.01659 -0.02149 -0.01077 -0.06076 0.08665 31 1PY 0.01183 0.07587 -0.06470 0.02585 -0.11550 32 1PZ -0.00155 0.01550 -0.01664 0.05480 -0.05610 33 15 H 1S 0.00278 -0.00358 -0.09685 -0.12842 0.18581 34 16 H 1S 0.00887 -0.02800 -0.06486 -0.23413 0.30497 31 32 33 34 V V V V Eigenvalues -- 0.23905 0.24597 0.24601 0.24911 1 1 C 1S 0.10469 -0.00461 0.09008 -0.32133 2 1PX 0.14406 -0.00658 -0.03773 0.03591 3 1PY -0.13652 -0.01307 0.01759 -0.10390 4 1PZ -0.23801 -0.00156 0.04931 -0.16438 5 2 H 1S 0.17629 0.00903 -0.11753 0.39258 6 3 H 1S -0.20131 -0.01267 -0.04902 0.10227 7 4 C 1S -0.30476 0.01004 0.00675 -0.04131 8 1PX -0.06053 -0.00772 0.03475 -0.19612 9 1PY 0.24693 0.01105 -0.00754 0.04576 10 1PZ 0.11912 0.01219 -0.02497 0.26106 11 5 H 1S 0.38611 0.00486 -0.03770 0.26674 12 6 C 1S -0.30698 -0.00921 0.00865 0.04137 13 1PX -0.05164 0.01144 0.03626 0.19352 14 1PY -0.24439 0.01227 0.00813 0.05312 15 1PZ 0.11862 -0.01510 -0.02698 -0.26022 16 7 H 1S 0.38573 -0.00929 -0.04088 -0.26608 17 8 C 1S 0.10091 0.01540 0.09306 0.31851 18 1PX 0.13917 0.00265 -0.03799 -0.03088 19 1PY 0.13566 -0.01472 -0.01850 -0.10471 20 1PZ -0.23642 0.00731 0.05046 0.16296 21 9 H 1S -0.19339 0.00642 -0.05160 -0.10089 22 10 H 1S 0.17558 -0.02275 -0.12017 -0.38915 23 11 C 1S -0.03729 0.09205 -0.36625 -0.07470 24 1PX 0.00195 0.17007 0.03161 -0.00642 25 1PY -0.02695 -0.03179 -0.27804 -0.01391 26 1PZ 0.00150 -0.44727 0.06766 -0.00052 27 12 H 1S 0.03536 0.29280 0.31732 0.06542 28 13 H 1S 0.03413 -0.39925 0.40014 0.06179 29 14 C 1S -0.03673 -0.13517 -0.35542 0.07840 30 1PX 0.00104 -0.16524 0.04313 0.00640 31 1PY 0.02758 -0.00339 0.28243 -0.01662 32 1PZ 0.00081 0.45325 0.01286 0.00030 33 15 H 1S 0.03367 0.44526 0.35157 -0.06544 34 16 H 1S 0.03558 -0.25387 0.35307 -0.06922 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12355 2 1PX -0.03451 0.99359 3 1PY -0.03088 -0.00976 1.09280 4 1PZ 0.03617 -0.02819 0.04664 1.06900 5 2 H 1S 0.55310 -0.30060 0.31603 0.68140 0.84794 6 3 H 1S 0.55325 -0.05777 -0.80792 -0.09699 -0.00605 7 4 C 1S 0.30873 0.32335 0.26986 -0.27861 0.00229 8 1PX -0.34956 0.30062 -0.33934 0.56490 0.02657 9 1PY -0.25272 -0.29385 -0.07698 0.19483 0.00728 10 1PZ 0.26720 0.65964 0.14631 0.10662 -0.00268 11 5 H 1S -0.01167 -0.01545 -0.00594 0.01967 0.08247 12 6 C 1S -0.00305 -0.00164 -0.01496 -0.00863 -0.01819 13 1PX -0.00548 0.00565 -0.01757 -0.01025 -0.02760 14 1PY 0.00837 0.02538 0.01849 0.00037 0.02132 15 1PZ -0.01458 -0.01447 -0.00168 -0.00901 -0.02287 16 7 H 1S 0.03903 0.05240 0.02745 -0.01982 0.00782 17 8 C 1S -0.02948 0.03335 -0.02412 0.01228 0.00388 18 1PX 0.03205 -0.21394 0.05776 -0.12566 0.00035 19 1PY 0.02514 -0.06597 0.02155 -0.04008 -0.01583 20 1PZ 0.01200 -0.12693 0.03573 -0.11756 0.00284 21 9 H 1S 0.01197 -0.01205 0.00813 -0.00123 -0.00037 22 10 H 1S 0.00390 -0.00034 0.01588 0.00282 0.04822 23 11 C 1S -0.00416 -0.00695 -0.00420 -0.01155 -0.00524 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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 7 H 1S 0.86278 17 8 C 1S 0.00000 1.12354 18 1PX 0.00000 0.00000 0.99225 19 1PY 0.00000 0.00000 0.00000 1.09341 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.06865 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 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 9 H 1S 0.86278 22 10 H 1S 0.00000 0.84798 23 11 C 1S 0.00000 0.00000 1.11806 24 1PX 0.00000 0.00000 0.00000 1.02455 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02663 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 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 1PZ 1.11690 27 12 H 1S 0.00000 0.86162 28 13 H 1S 0.00000 0.00000 0.85475 29 14 C 1S 0.00000 0.00000 0.00000 1.11814 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02472 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 1.02696 32 1PZ 0.00000 1.11704 33 15 H 1S 0.00000 0.00000 0.85470 34 16 H 1S 0.00000 0.00000 0.00000 0.86168 Gross orbital populations: 1 1 1 C 1S 1.12355 2 1PX 0.99359 3 1PY 1.09280 4 1PZ 1.06900 5 2 H 1S 0.84794 6 3 H 1S 0.86269 7 4 C 1S 1.10179 8 1PX 1.00773 9 1PY 0.98857 10 1PZ 1.04657 11 5 H 1S 0.86287 12 6 C 1S 1.10183 13 1PX 1.00636 14 1PY 0.99050 15 1PZ 1.04707 16 7 H 1S 0.86278 17 8 C 1S 1.12354 18 1PX 0.99225 19 1PY 1.09341 20 1PZ 1.06865 21 9 H 1S 0.86278 22 10 H 1S 0.84798 23 11 C 1S 1.11806 24 1PX 1.02455 25 1PY 1.02663 26 1PZ 1.11690 27 12 H 1S 0.86162 28 13 H 1S 0.85475 29 14 C 1S 1.11814 30 1PX 1.02472 31 1PY 1.02696 32 1PZ 1.11704 33 15 H 1S 0.85470 34 16 H 1S 0.86168 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.278938 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.847939 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862688 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.144658 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862872 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.145752 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862784 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.277852 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862781 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847976 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.286147 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861619 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 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.854750 0.000000 0.000000 0.000000 14 C 0.000000 4.286868 0.000000 0.000000 15 H 0.000000 0.000000 0.854698 0.000000 16 H 0.000000 0.000000 0.000000 0.861679 Mulliken charges: 1 1 C -0.278938 2 H 0.152061 3 H 0.137312 4 C -0.144658 5 H 0.137128 6 C -0.145752 7 H 0.137216 8 C -0.277852 9 H 0.137219 10 H 0.152024 11 C -0.286147 12 H 0.138381 13 H 0.145250 14 C -0.286868 15 H 0.145302 16 H 0.138321 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010435 4 C -0.007529 6 C -0.008536 8 C 0.011391 11 C -0.002516 14 C -0.003244 APT charges: 1 1 C -0.278938 2 H 0.152061 3 H 0.137312 4 C -0.144658 5 H 0.137128 6 C -0.145752 7 H 0.137216 8 C -0.277852 9 H 0.137219 10 H 0.152024 11 C -0.286147 12 H 0.138381 13 H 0.145250 14 C -0.286868 15 H 0.145302 16 H 0.138321 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.010435 4 C -0.007529 6 C -0.008536 8 C 0.011391 11 C -0.002516 14 C -0.003244 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3739 Y= -0.0013 Z= 0.1407 Tot= 0.3995 N-N= 1.438210541391D+02 E-N=-2.456323218785D+02 KE=-2.102803111307D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.059300 -1.075056 2 O -0.956467 -0.973740 3 O -0.932063 -0.943487 4 O -0.805268 -0.816880 5 O -0.752426 -0.778338 6 O -0.659205 -0.681161 7 O -0.620575 -0.612799 8 O -0.588869 -0.586426 9 O -0.535190 -0.501504 10 O -0.514441 -0.490623 11 O -0.506179 -0.505019 12 O -0.461020 -0.480209 13 O -0.457134 -0.449206 14 O -0.439512 -0.447278 15 O -0.428838 -0.459071 16 O -0.332422 -0.355906 17 O -0.331598 -0.357314 18 V 0.016618 -0.261872 19 V 0.036050 -0.252933 20 V 0.094209 -0.219266 21 V 0.178702 -0.174225 22 V 0.195009 -0.198484 23 V 0.209967 -0.237596 24 V 0.214338 -0.157663 25 V 0.216755 -0.200026 26 V 0.219623 -0.167832 27 V 0.222542 -0.243593 28 V 0.228711 -0.244944 29 V 0.236452 -0.210013 30 V 0.236660 -0.223185 31 V 0.239051 -0.204267 32 V 0.245974 -0.200747 33 V 0.246012 -0.227468 34 V 0.249109 -0.209033 Total kinetic energy from orbitals=-2.102803111307D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 42.869 -0.196 57.754 -11.649 -0.216 25.677 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 0.015260574 -0.005658976 0.006125782 2 1 0.000006089 -0.000011935 0.000008035 3 1 0.000004826 -0.000001287 -0.000000752 4 6 -0.000010327 -0.000045654 -0.000023488 5 1 -0.000002609 -0.000002056 0.000002658 6 6 0.000050083 -0.000028445 -0.000032352 7 1 0.000006047 0.000001166 0.000004341 8 6 0.015315211 0.006329449 0.006344531 9 1 0.000002445 -0.000000419 -0.000006910 10 1 0.000015321 0.000005130 0.000011469 11 6 -0.015363419 -0.006303347 -0.006290429 12 1 0.000003111 -0.000003876 0.000015167 13 1 -0.000037043 0.000015800 -0.000051982 14 6 -0.015279947 0.005664014 -0.006138169 15 1 0.000034007 0.000039768 0.000033604 16 1 -0.000004368 0.000000668 -0.000001502 ------------------------------------------------------------------- Cartesian Forces: Max 0.015363419 RMS 0.005074225 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014218693 RMS 0.002187575 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03038 0.00173 0.00656 0.00900 0.00968 Eigenvalues --- 0.01231 0.01355 0.01527 0.01663 0.01892 Eigenvalues --- 0.02116 0.02433 0.02539 0.02702 0.03155 Eigenvalues --- 0.03496 0.04134 0.04301 0.04508 0.05479 Eigenvalues --- 0.05889 0.06025 0.06683 0.08128 0.09331 Eigenvalues --- 0.10764 0.10958 0.12214 0.21738 0.22583 Eigenvalues --- 0.24986 0.26062 0.26456 0.27056 0.27206 Eigenvalues --- 0.27299 0.27691 0.27891 0.40329 0.59145 Eigenvalues --- 0.60599 0.68038 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D18 D1 1 -0.54368 -0.50431 -0.23932 0.20562 -0.19677 D21 D42 A17 D47 R13 1 0.16683 -0.16551 -0.16161 0.15977 -0.13564 RFO step: Lambda0=8.678511381D-03 Lambda=-2.47199348D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.848 Iteration 1 RMS(Cart)= 0.02480640 RMS(Int)= 0.00144392 Iteration 2 RMS(Cart)= 0.00111906 RMS(Int)= 0.00086030 Iteration 3 RMS(Cart)= 0.00000158 RMS(Int)= 0.00086030 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05075 -0.00075 0.00000 -0.00003 0.00063 2.05138 R2 2.04460 0.00000 0.00000 0.00096 0.00096 2.04557 R3 2.57211 0.00038 0.00000 0.02930 0.02944 2.60156 R4 4.11960 0.01422 0.00000 -0.15266 -0.15250 3.96711 R5 4.37571 0.00297 0.00000 0.01073 0.01032 4.38603 R6 2.05987 0.00000 0.00000 -0.00098 -0.00098 2.05889 R7 2.71021 0.00097 0.00000 -0.03909 -0.03889 2.67132 R8 2.05977 0.00000 0.00000 -0.00093 -0.00093 2.05884 R9 2.57243 0.00067 0.00000 0.02950 0.02955 2.60199 R10 2.04486 0.00000 0.00000 0.00090 0.00090 2.04576 R11 2.05103 -0.00017 0.00000 -0.00033 0.00035 2.05138 R12 4.10628 0.01301 0.00000 -0.14696 -0.14719 3.95909 R13 4.37188 0.00324 0.00000 0.00360 0.00333 4.37521 R14 4.17481 0.00166 0.00000 0.09085 0.09079 4.26561 R15 2.04599 -0.00104 0.00000 0.00015 0.00026 2.04625 R16 2.04686 0.00004 0.00000 0.00101 0.00101 2.04786 R17 2.57268 -0.00096 0.00000 0.03345 0.03325 2.60594 R18 2.04682 -0.00004 0.00000 0.00075 0.00075 2.04757 R19 2.04572 0.00000 0.00000 0.00072 0.00072 2.04644 A1 1.97740 -0.00021 0.00000 -0.00096 -0.00310 1.97430 A2 2.14254 0.00084 0.00000 -0.01214 -0.01433 2.12821 A3 2.12464 -0.00004 0.00000 -0.01363 -0.01417 2.11047 A4 1.78726 -0.00035 0.00000 -0.01106 -0.01114 1.77612 A5 1.72503 0.00285 0.00000 0.02660 0.02683 1.75187 A6 2.10837 0.00000 0.00000 -0.00944 -0.00933 2.09905 A7 2.11534 -0.00004 0.00000 -0.01234 -0.01269 2.10265 A8 2.04595 0.00011 0.00000 0.01911 0.01923 2.06519 A9 2.04615 -0.00001 0.00000 0.01897 0.01913 2.06527 A10 2.11494 0.00018 0.00000 -0.01189 -0.01233 2.10262 A11 2.10846 -0.00009 0.00000 -0.00967 -0.00949 2.09897 A12 2.12414 -0.00021 0.00000 -0.01461 -0.01514 2.10899 A13 2.14199 0.00043 0.00000 -0.01226 -0.01513 2.12686 A14 1.72717 0.00270 0.00000 0.02662 0.02688 1.75405 A15 1.97715 0.00016 0.00000 0.00011 -0.00124 1.97591 A16 1.78536 0.00000 0.00000 -0.00624 -0.00641 1.77894 A17 1.48353 0.00430 0.00000 -0.06437 -0.06411 1.41942 A18 1.51695 -0.00084 0.00000 0.04773 0.04786 1.56480 A19 1.51969 0.00065 0.00000 0.05904 0.06003 1.57971 A20 1.91876 -0.00046 0.00000 0.00149 0.00136 1.92011 A21 1.99202 -0.00009 0.00000 0.06191 0.06178 2.05380 A22 1.72297 0.00034 0.00000 -0.00071 0.00006 1.72303 A23 1.99304 -0.00024 0.00000 0.00111 -0.00248 1.99056 A24 2.12703 0.00106 0.00000 -0.01515 -0.01608 2.11095 A25 2.12274 -0.00063 0.00000 -0.01768 -0.01964 2.10310 A26 1.91793 -0.00122 0.00000 0.00024 -0.00012 1.91780 A27 1.51724 0.00085 0.00000 0.06205 0.06319 1.58043 A28 1.51567 0.00022 0.00000 0.04951 0.04999 1.56566 A29 1.72438 -0.00005 0.00000 -0.00411 -0.00294 1.72144 A30 1.98835 -0.00011 0.00000 0.06523 0.06492 2.05327 A31 1.23395 0.00028 0.00000 0.04734 0.04734 1.28129 A32 2.12365 -0.00058 0.00000 -0.01791 -0.01995 2.10371 A33 2.12748 0.00066 0.00000 -0.01554 -0.01698 2.11050 A34 1.99303 -0.00001 0.00000 0.00127 -0.00223 1.99080 D1 2.84428 0.00224 0.00000 -0.10375 -0.10366 2.74062 D2 -0.47812 0.00271 0.00000 -0.11948 -0.11911 -0.59723 D3 0.01754 -0.00008 0.00000 0.00264 0.00241 0.01995 D4 2.97832 0.00039 0.00000 -0.01310 -0.01304 2.96528 D5 -1.91266 -0.00168 0.00000 0.00267 0.00288 -1.90978 D6 1.04812 -0.00121 0.00000 -0.01307 -0.01257 1.03555 D7 -3.09587 0.00046 0.00000 0.00717 0.00766 -3.08822 D8 -0.95484 -0.00004 0.00000 0.01246 0.01232 -0.94252 D9 1.04277 -0.00014 0.00000 0.00430 0.00549 1.04826 D10 -0.90735 0.00138 0.00000 -0.00128 -0.00145 -0.90880 D11 1.23369 0.00088 0.00000 0.00401 0.00321 1.23690 D12 -3.05189 0.00078 0.00000 -0.00415 -0.00363 -3.05551 D13 -2.96683 -0.00045 0.00000 0.01543 0.01549 -2.95134 D14 -0.00055 0.00004 0.00000 -0.00186 -0.00184 -0.00239 D15 0.00017 0.00000 0.00000 -0.00248 -0.00244 -0.00227 D16 2.96645 0.00049 0.00000 -0.01977 -0.01977 2.94668 D17 -2.98059 -0.00077 0.00000 0.01273 0.01285 -2.96775 D18 0.48101 -0.00227 0.00000 0.11721 0.11684 0.59785 D19 -1.05143 0.00109 0.00000 0.01828 0.01783 -1.03360 D20 -0.02055 -0.00026 0.00000 -0.00234 -0.00197 -0.02253 D21 -2.84213 -0.00175 0.00000 0.10214 0.10202 -2.74011 D22 1.90861 0.00160 0.00000 0.00320 0.00301 1.91162 D23 -2.08504 0.00019 0.00000 -0.07196 -0.07161 -2.15665 D24 1.35220 -0.00112 0.00000 0.02683 0.02726 1.37947 D25 3.05617 -0.00048 0.00000 -0.00187 -0.00185 3.05432 D26 -1.22970 -0.00071 0.00000 -0.00947 -0.00863 -1.23833 D27 0.91147 -0.00120 0.00000 -0.00476 -0.00451 0.90695 D28 -1.03888 0.00032 0.00000 -0.00974 -0.01029 -1.04917 D29 0.95843 0.00009 0.00000 -0.01734 -0.01707 0.94136 D30 3.09960 -0.00041 0.00000 -0.01263 -0.01295 3.08665 D31 -2.13807 -0.00016 0.00000 -0.01517 -0.01658 -2.15465 D32 -0.00209 -0.00019 0.00000 0.00293 0.00293 0.00085 D33 0.45685 -0.00072 0.00000 0.00478 0.00404 0.46089 D34 -1.72986 -0.00015 0.00000 -0.06731 -0.06723 -1.79710 D35 1.72548 -0.00044 0.00000 0.05857 0.05800 1.78349 D36 -0.46089 0.00025 0.00000 -0.00041 0.00034 -0.46054 D37 -0.00195 -0.00028 0.00000 0.00143 0.00145 -0.00050 D38 -2.18867 0.00029 0.00000 -0.07065 -0.06982 -2.25849 D39 1.26668 0.00000 0.00000 0.05522 0.05541 1.32210 D40 -1.73164 0.00070 0.00000 -0.05147 -0.05089 -1.78253 D41 -1.27270 0.00017 0.00000 -0.04963 -0.04978 -1.32248 D42 2.82377 0.00073 0.00000 -0.12171 -0.12106 2.70271 D43 -0.00407 0.00045 0.00000 0.00416 0.00418 0.00011 D44 1.72893 0.00003 0.00000 0.07031 0.07024 1.79917 D45 2.18787 -0.00050 0.00000 0.07216 0.07135 2.25921 D46 0.00115 0.00006 0.00000 0.00007 0.00007 0.00122 D47 -2.82669 -0.00022 0.00000 0.12595 0.12531 -2.70138 Item Value Threshold Converged? Maximum Force 0.014219 0.000450 NO RMS Force 0.002188 0.000300 NO Maximum Displacement 0.075699 0.001800 NO RMS Displacement 0.024953 0.001200 NO Predicted change in Energy= 3.662897D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.405054 -1.398795 0.502684 2 1 0 0.090975 -1.039477 1.477697 3 1 0 0.302594 -2.470650 0.391482 4 6 0 1.274477 -0.685130 -0.291071 5 1 0 1.859706 -1.191641 -1.057881 6 6 0 1.250341 0.728265 -0.290076 7 1 0 1.819612 1.255639 -1.054795 8 6 0 0.355018 1.410758 0.502696 9 1 0 0.218987 2.479141 0.393098 10 1 0 0.052394 1.038603 1.476516 11 6 0 -1.457048 0.665278 -0.238899 12 1 0 -1.989047 1.212607 0.529167 13 1 0 -1.318859 1.218782 -1.160261 14 6 0 -1.434748 -0.713542 -0.240705 15 1 0 -1.277713 -1.260345 -1.162866 16 1 0 -1.949016 -1.279433 0.526124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085544 0.000000 3 H 1.082468 1.809116 0.000000 4 C 1.376685 2.157494 2.144415 0.000000 5 H 2.143429 3.095274 2.482160 1.089516 0.000000 6 C 2.422264 2.755733 3.405261 1.413602 2.155664 7 H 3.387143 3.830047 4.275312 2.155698 2.447610 8 C 2.809998 2.650282 3.883355 2.422440 3.387029 9 H 3.883944 3.684212 4.950498 3.405108 4.274569 10 H 2.648325 2.078438 3.681678 2.754833 3.829299 11 C 2.877111 2.872155 3.650722 3.047549 3.888411 12 H 3.542858 3.209063 4.340156 3.863261 4.807497 13 H 3.548094 3.747825 4.318440 3.332531 3.990476 14 C 2.099302 2.320985 2.550578 2.709842 3.427796 15 H 2.371693 2.982392 2.525511 2.757639 3.139927 16 H 2.357210 2.263765 2.550857 3.378151 4.125911 6 7 8 9 10 6 C 0.000000 7 H 1.089490 0.000000 8 C 1.376912 2.143566 0.000000 9 H 2.143825 2.480998 1.082571 0.000000 10 H 2.156903 3.094786 1.085543 1.810165 0.000000 11 C 2.708605 3.427931 2.095063 2.549238 2.315262 12 H 3.376297 4.125127 2.352574 2.549125 2.257262 13 H 2.756559 3.140459 2.367308 2.523173 2.977481 14 C 3.048105 3.889894 2.875509 3.650996 2.868876 15 H 3.332775 3.991901 3.546082 4.317973 3.744420 16 H 3.864313 4.809204 3.542068 4.341061 3.206583 11 12 13 14 15 11 C 0.000000 12 H 1.082828 0.000000 13 H 1.083683 1.817514 0.000000 14 C 1.379001 2.147090 2.143102 0.000000 15 H 2.143339 3.079685 2.479469 1.083529 0.000000 16 H 2.146903 2.492362 3.079296 1.082927 1.817608 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.378403 -1.403836 0.506145 2 1 0 0.059444 -1.040295 1.478004 3 1 0 0.263235 -2.474306 0.394037 4 6 0 1.264682 -0.701599 -0.279114 5 1 0 1.850819 -1.215770 -1.040111 6 6 0 1.258750 0.711990 -0.278477 7 1 0 1.842232 1.231825 -1.037627 8 6 0 0.364573 1.406128 0.505428 9 1 0 0.243399 2.476153 0.394411 10 1 0 0.047655 1.038109 1.476267 11 6 0 -1.449597 0.683899 -0.253822 12 1 0 -1.981998 1.238198 0.508949 13 1 0 -1.295270 1.235381 -1.173833 14 6 0 -1.445047 -0.695094 -0.255291 15 1 0 -1.286045 -1.244070 -1.175823 16 1 0 -1.974050 -1.254151 0.506511 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4242045 3.8955157 2.4700628 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 144.2708613196 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: "H:\3rd year\Transition States\Ex 1\TS-PM6-2nd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.000150 0.005007 0.006365 Ang= 0.93 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) = 0.112898200436 A.U. after 15 cycles NFock= 14 Conv=0.57D-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 -0.005418449 -0.003018601 0.002313575 2 1 0.000616145 0.000109274 0.000615875 3 1 0.000307839 -0.000235414 0.000133326 4 6 0.002928532 0.006999663 -0.003665481 5 1 0.000482775 0.000037092 0.000312074 6 6 0.003196291 -0.006899864 -0.003742033 7 1 0.000457774 -0.000025259 0.000288845 8 6 -0.005142024 0.002704165 0.002386522 9 1 0.000162461 0.000203177 0.000187986 10 1 0.000695006 0.000053571 0.000791145 11 6 0.001641787 0.007250135 0.000321867 12 1 -0.000778188 0.000040124 0.000062247 13 1 -0.000289163 0.000193956 -0.000345210 14 6 0.001910145 -0.007116846 0.000609183 15 1 -0.000193017 -0.000210668 -0.000301120 16 1 -0.000577913 -0.000084504 0.000031200 ------------------------------------------------------------------- Cartesian Forces: Max 0.007250135 RMS 0.002662568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006964105 RMS 0.001187029 Search for a saddle point. Step number 2 out of a maximum of 100 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 --- -0.05782 0.00173 0.00678 0.00902 0.00967 Eigenvalues --- 0.01275 0.01356 0.01532 0.01668 0.01892 Eigenvalues --- 0.02115 0.02427 0.02651 0.02727 0.03162 Eigenvalues --- 0.03488 0.04151 0.04309 0.04641 0.05474 Eigenvalues --- 0.05882 0.06132 0.06674 0.08107 0.09390 Eigenvalues --- 0.10763 0.10956 0.12210 0.21709 0.22561 Eigenvalues --- 0.24971 0.26062 0.26453 0.27052 0.27204 Eigenvalues --- 0.27293 0.27690 0.27889 0.40038 0.59137 Eigenvalues --- 0.60588 0.67573 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D1 D18 1 0.55127 0.50955 0.22922 0.20004 -0.19511 D21 A17 D42 D47 R7 1 -0.16874 0.16744 0.15401 -0.14882 0.12648 RFO step: Lambda0=3.055982122D-04 Lambda=-3.40415167D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00735445 RMS(Int)= 0.00004051 Iteration 2 RMS(Cart)= 0.00003574 RMS(Int)= 0.00002102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05138 0.00028 0.00000 -0.00002 -0.00002 2.05136 R2 2.04557 0.00019 0.00000 -0.00107 -0.00107 2.04450 R3 2.60156 0.00601 0.00000 0.00457 0.00458 2.60614 R4 3.96711 -0.00134 0.00000 0.03850 0.03850 4.00561 R5 4.38603 0.00027 0.00000 0.02401 0.02400 4.41003 R6 2.05889 0.00002 0.00000 0.00049 0.00049 2.05938 R7 2.67132 -0.00344 0.00000 -0.00445 -0.00443 2.66689 R8 2.05884 0.00002 0.00000 0.00049 0.00049 2.05933 R9 2.60199 0.00603 0.00000 0.00439 0.00440 2.60639 R10 2.04576 0.00016 0.00000 -0.00113 -0.00113 2.04463 R11 2.05138 0.00026 0.00000 0.00002 0.00000 2.05138 R12 3.95909 -0.00121 0.00000 0.04212 0.04211 4.00121 R13 4.37521 0.00003 0.00000 0.03457 0.03459 4.40980 R14 4.26561 0.00039 0.00000 0.03480 0.03480 4.30040 R15 2.04625 0.00050 0.00000 0.00007 0.00006 2.04631 R16 2.04786 0.00036 0.00000 -0.00056 -0.00056 2.04731 R17 2.60594 0.00696 0.00000 0.00405 0.00403 2.60996 R18 2.04757 0.00033 0.00000 -0.00040 -0.00040 2.04717 R19 2.04644 0.00034 0.00000 -0.00023 -0.00023 2.04621 A1 1.97430 0.00005 0.00000 0.00465 0.00463 1.97893 A2 2.12821 -0.00042 0.00000 -0.00252 -0.00256 2.12565 A3 2.11047 0.00014 0.00000 0.00109 0.00112 2.11159 A4 1.77612 0.00029 0.00000 0.00790 0.00788 1.78400 A5 1.75187 -0.00040 0.00000 -0.01005 -0.01005 1.74182 A6 2.09905 -0.00009 0.00000 -0.00227 -0.00231 2.09673 A7 2.10265 0.00049 0.00000 0.00544 0.00540 2.10805 A8 2.06519 -0.00033 0.00000 -0.00050 -0.00053 2.06465 A9 2.06527 -0.00031 0.00000 -0.00053 -0.00056 2.06471 A10 2.10262 0.00044 0.00000 0.00539 0.00536 2.10798 A11 2.09897 -0.00007 0.00000 -0.00223 -0.00227 2.09670 A12 2.10899 0.00023 0.00000 0.00239 0.00239 2.11139 A13 2.12686 -0.00017 0.00000 -0.00097 -0.00102 2.12584 A14 1.75405 -0.00039 0.00000 -0.01138 -0.01138 1.74268 A15 1.97591 -0.00016 0.00000 0.00244 0.00243 1.97834 A16 1.77894 0.00012 0.00000 0.00379 0.00378 1.78273 A17 1.41942 -0.00044 0.00000 0.00217 0.00218 1.42160 A18 1.56480 0.00023 0.00000 -0.00122 -0.00122 1.56359 A19 1.57971 0.00014 0.00000 -0.00869 -0.00869 1.57103 A20 1.92011 -0.00023 0.00000 -0.00238 -0.00237 1.91774 A21 2.05380 0.00020 0.00000 -0.01214 -0.01213 2.04167 A22 1.72303 -0.00019 0.00000 -0.00186 -0.00185 1.72119 A23 1.99056 -0.00001 0.00000 0.00264 0.00261 1.99318 A24 2.11095 -0.00001 0.00000 -0.00063 -0.00064 2.11031 A25 2.10310 -0.00003 0.00000 0.00321 0.00316 2.10626 A26 1.91780 -0.00013 0.00000 0.00045 0.00044 1.91824 A27 1.58043 0.00009 0.00000 -0.01105 -0.01105 1.56938 A28 1.56566 0.00020 0.00000 -0.00286 -0.00284 1.56282 A29 1.72144 -0.00018 0.00000 0.00032 0.00034 1.72178 A30 2.05327 0.00016 0.00000 -0.01331 -0.01331 2.03996 A31 1.28129 0.00022 0.00000 -0.00001 -0.00003 1.28126 A32 2.10371 -0.00004 0.00000 0.00286 0.00282 2.10653 A33 2.11050 0.00001 0.00000 0.00011 0.00010 2.11060 A34 1.99080 -0.00002 0.00000 0.00261 0.00256 1.99336 D1 2.74062 -0.00060 0.00000 0.00237 0.00236 2.74298 D2 -0.59723 -0.00022 0.00000 0.01821 0.01821 -0.57903 D3 0.01995 0.00004 0.00000 -0.00793 -0.00793 0.01203 D4 2.96528 0.00042 0.00000 0.00790 0.00793 2.97321 D5 -1.90978 -0.00009 0.00000 -0.01106 -0.01103 -1.92081 D6 1.03555 0.00029 0.00000 0.00477 0.00482 1.04037 D7 -3.08822 0.00011 0.00000 0.00051 0.00054 -3.08768 D8 -0.94252 0.00007 0.00000 -0.00108 -0.00107 -0.94359 D9 1.04826 0.00005 0.00000 0.00151 0.00154 1.04980 D10 -0.90880 0.00022 0.00000 0.00077 0.00077 -0.90803 D11 1.23690 0.00018 0.00000 -0.00082 -0.00084 1.23606 D12 -3.05551 0.00015 0.00000 0.00177 0.00177 -3.05374 D13 -2.95134 -0.00038 0.00000 -0.01243 -0.01246 -2.96380 D14 -0.00239 -0.00002 0.00000 0.00267 0.00268 0.00029 D15 -0.00227 0.00002 0.00000 0.00289 0.00289 0.00062 D16 2.94668 0.00038 0.00000 0.01800 0.01803 2.96471 D17 -2.96775 -0.00024 0.00000 -0.00628 -0.00630 -2.97405 D18 0.59785 0.00009 0.00000 -0.01777 -0.01778 0.58007 D19 -1.03360 -0.00027 0.00000 -0.00863 -0.00867 -1.04227 D20 -0.02253 0.00011 0.00000 0.00933 0.00932 -0.01320 D21 -2.74011 0.00044 0.00000 -0.00216 -0.00216 -2.74227 D22 1.91162 0.00008 0.00000 0.00698 0.00696 1.91858 D23 -2.15665 0.00007 0.00000 0.01727 0.01724 -2.13941 D24 1.37947 0.00029 0.00000 0.00651 0.00649 1.38596 D25 3.05432 -0.00019 0.00000 0.00016 0.00015 3.05447 D26 -1.23833 -0.00019 0.00000 0.00282 0.00281 -1.23553 D27 0.90695 -0.00022 0.00000 0.00192 0.00191 0.90886 D28 -1.04917 -0.00004 0.00000 -0.00023 -0.00024 -1.04941 D29 0.94136 -0.00005 0.00000 0.00243 0.00242 0.94378 D30 3.08665 -0.00008 0.00000 0.00153 0.00152 3.08817 D31 -2.15465 -0.00016 0.00000 0.00149 0.00147 -2.15318 D32 0.00085 0.00001 0.00000 -0.00118 -0.00117 -0.00033 D33 0.46089 0.00003 0.00000 -0.00461 -0.00458 0.45631 D34 -1.79710 0.00001 0.00000 0.01107 0.01109 -1.78601 D35 1.78349 0.00018 0.00000 -0.00443 -0.00441 1.77907 D36 -0.46054 -0.00007 0.00000 0.00363 0.00359 -0.45695 D37 -0.00050 -0.00005 0.00000 0.00019 0.00018 -0.00031 D38 -2.25849 -0.00007 0.00000 0.01587 0.01586 -2.24263 D39 1.32210 0.00010 0.00000 0.00037 0.00035 1.32244 D40 -1.78253 -0.00011 0.00000 0.00234 0.00233 -1.78020 D41 -1.32248 -0.00009 0.00000 -0.00109 -0.00108 -1.32356 D42 2.70271 -0.00011 0.00000 0.01459 0.01459 2.71730 D43 0.00011 0.00006 0.00000 -0.00092 -0.00092 -0.00081 D44 1.79917 0.00001 0.00000 -0.01219 -0.01221 1.78695 D45 2.25921 0.00004 0.00000 -0.01562 -0.01562 2.24360 D46 0.00122 0.00002 0.00000 0.00006 0.00006 0.00128 D47 -2.70138 0.00018 0.00000 -0.01545 -0.01545 -2.71683 Item Value Threshold Converged? Maximum Force 0.006964 0.000450 NO RMS Force 0.001187 0.000300 NO Maximum Displacement 0.027270 0.001800 NO RMS Displacement 0.007348 0.001200 NO Predicted change in Energy=-1.752079D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.411291 -1.405565 0.506491 2 1 0 0.093269 -1.040672 1.478137 3 1 0 0.317024 -2.477939 0.398623 4 6 0 1.271695 -0.684343 -0.294438 5 1 0 1.862011 -1.190397 -1.058013 6 6 0 1.247174 0.726700 -0.293796 7 1 0 1.819031 1.253687 -1.057224 8 6 0 0.362353 1.416843 0.508139 9 1 0 0.231494 2.485583 0.401687 10 1 0 0.058127 1.040805 1.479964 11 6 0 -1.469144 0.666754 -0.244294 12 1 0 -2.000102 1.213806 0.524735 13 1 0 -1.320027 1.222668 -1.162146 14 6 0 -1.446147 -0.714189 -0.245142 15 1 0 -1.277482 -1.263894 -1.163266 16 1 0 -1.957842 -1.279787 0.523453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085533 0.000000 3 H 1.081900 1.811395 0.000000 4 C 1.379110 2.158167 2.146793 0.000000 5 H 2.144425 3.095630 2.483251 1.089775 0.000000 6 C 2.426049 2.755876 3.407981 1.411256 2.153442 7 H 3.390952 3.830196 4.277914 2.153457 2.444461 8 C 2.822832 2.655689 3.896585 2.426111 3.391092 9 H 3.896709 3.689489 4.964259 3.408084 4.278099 10 H 2.656520 2.081775 3.690242 2.756335 3.830611 11 C 2.897278 2.884996 3.673259 3.056170 3.899710 12 H 3.560373 3.220846 4.360500 3.870229 4.816763 13 H 3.562221 3.753826 4.337099 3.332661 3.994883 14 C 2.119677 2.333685 2.575660 2.718454 3.439686 15 H 2.379100 2.984258 2.540837 2.754823 3.142117 16 H 2.372530 2.275006 2.574134 3.384289 4.135251 6 7 8 9 10 6 C 0.000000 7 H 1.089751 0.000000 8 C 1.379241 2.144503 0.000000 9 H 2.146851 2.483196 1.081971 0.000000 10 H 2.158407 3.095711 1.085542 1.811110 0.000000 11 C 2.717430 3.437650 2.117349 2.572469 2.333567 12 H 3.384091 4.134001 2.371222 2.571494 2.275676 13 H 2.755093 3.140964 2.378645 2.539241 2.985486 14 C 3.054916 3.897871 2.894719 3.670341 2.884239 15 H 3.330516 3.992224 3.559354 4.334128 3.752620 16 H 3.868593 4.814748 3.557436 4.357296 3.219347 11 12 13 14 15 11 C 0.000000 12 H 1.082862 0.000000 13 H 1.083388 1.818832 0.000000 14 C 1.381134 2.148660 2.146675 0.000000 15 H 2.146776 3.083914 2.486926 1.083317 0.000000 16 H 2.148786 2.493951 3.083883 1.082807 1.818835 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.394421 -1.408772 0.509755 2 1 0 0.073285 -1.040913 1.479256 3 1 0 0.291919 -2.480362 0.401601 4 6 0 1.265866 -0.695009 -0.285903 5 1 0 1.856784 -1.206219 -1.045566 6 6 0 1.253087 0.716189 -0.285825 7 1 0 1.834145 1.238137 -1.045759 8 6 0 0.368967 1.413945 0.510274 9 1 0 0.247687 2.483701 0.402684 10 1 0 0.055459 1.040785 1.480257 11 6 0 -1.463896 0.678865 -0.253558 12 1 0 -1.995154 1.230580 0.511926 13 1 0 -1.304333 1.233205 -1.170605 14 6 0 -1.452389 -0.702221 -0.253860 15 1 0 -1.282480 -1.253625 -1.170735 16 1 0 -1.973643 -1.263278 0.511634 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3951913 3.8621059 2.4531836 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 144.0187966501 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: "H:\3rd year\Transition States\Ex 1\TS-PM6-2nd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000019 -0.001894 -0.002198 Ang= 0.33 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) = 0.112853269556 A.U. after 12 cycles NFock= 11 Conv=0.73D-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 0.001107665 0.000015325 0.000193255 2 1 -0.000110941 -0.000008050 -0.000075823 3 1 -0.000121166 0.000058807 -0.000044838 4 6 -0.000154773 -0.001057971 0.000243063 5 1 -0.000058191 -0.000005214 -0.000058566 6 6 -0.000204055 0.001059497 0.000289147 7 1 -0.000044484 0.000004921 -0.000046237 8 6 0.001123301 0.000116284 0.000153392 9 1 -0.000086785 -0.000053453 -0.000052094 10 1 -0.000105450 -0.000047910 -0.000083329 11 6 -0.000935413 -0.000881586 -0.000359386 12 1 0.000162810 0.000019289 0.000022766 13 1 0.000121095 -0.000000196 0.000088808 14 6 -0.000967068 0.000786081 -0.000367810 15 1 0.000098303 0.000003555 0.000074889 16 1 0.000175151 -0.000009379 0.000022762 ------------------------------------------------------------------- Cartesian Forces: Max 0.001123301 RMS 0.000424816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000786013 RMS 0.000160762 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.07256 0.00176 0.00763 0.00913 0.00970 Eigenvalues --- 0.01270 0.01364 0.01532 0.01671 0.01902 Eigenvalues --- 0.02116 0.02502 0.02639 0.02737 0.03185 Eigenvalues --- 0.03541 0.04151 0.04322 0.04710 0.05483 Eigenvalues --- 0.05884 0.06144 0.06670 0.08111 0.09507 Eigenvalues --- 0.10765 0.10959 0.12214 0.21713 0.22564 Eigenvalues --- 0.24973 0.26062 0.26455 0.27053 0.27203 Eigenvalues --- 0.27294 0.27690 0.27890 0.40246 0.59140 Eigenvalues --- 0.60588 0.67646 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D18 D1 1 -0.55171 -0.51969 -0.22144 0.18875 -0.18556 A17 D21 R13 D42 D47 1 -0.15902 0.15495 -0.15073 -0.14981 0.14731 RFO step: Lambda0=2.101604675D-05 Lambda=-6.09617612D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00163318 RMS(Int)= 0.00000270 Iteration 2 RMS(Cart)= 0.00000265 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05136 -0.00006 0.00000 0.00004 0.00004 2.05140 R2 2.04450 -0.00004 0.00000 0.00005 0.00005 2.04455 R3 2.60614 -0.00040 0.00000 0.00100 0.00100 2.60714 R4 4.00561 0.00067 0.00000 -0.00903 -0.00903 3.99658 R5 4.41003 0.00006 0.00000 -0.00136 -0.00136 4.40866 R6 2.05938 0.00001 0.00000 -0.00018 -0.00018 2.05920 R7 2.66689 0.00079 0.00000 -0.00025 -0.00025 2.66664 R8 2.05933 0.00001 0.00000 -0.00016 -0.00016 2.05918 R9 2.60639 -0.00043 0.00000 0.00090 0.00090 2.60729 R10 2.04463 -0.00004 0.00000 -0.00002 -0.00002 2.04461 R11 2.05138 -0.00002 0.00000 0.00006 0.00006 2.05144 R12 4.00121 0.00068 0.00000 -0.00681 -0.00682 3.99439 R13 4.40980 0.00014 0.00000 -0.00313 -0.00313 4.40667 R14 4.30040 -0.00001 0.00000 -0.00255 -0.00255 4.29786 R15 2.04631 -0.00010 0.00000 -0.00003 -0.00003 2.04628 R16 2.04731 -0.00006 0.00000 -0.00005 -0.00005 2.04726 R17 2.60996 -0.00057 0.00000 0.00107 0.00107 2.61103 R18 2.04717 -0.00005 0.00000 0.00001 0.00001 2.04718 R19 2.04621 -0.00006 0.00000 -0.00002 -0.00002 2.04619 A1 1.97893 -0.00001 0.00000 -0.00041 -0.00041 1.97852 A2 2.12565 0.00010 0.00000 -0.00026 -0.00027 2.12538 A3 2.11159 -0.00001 0.00000 -0.00040 -0.00040 2.11119 A4 1.78400 -0.00012 0.00000 -0.00297 -0.00297 1.78103 A5 1.74182 0.00017 0.00000 0.00217 0.00217 1.74398 A6 2.09673 0.00004 0.00000 0.00015 0.00014 2.09688 A7 2.10805 -0.00010 0.00000 -0.00122 -0.00122 2.10683 A8 2.06465 0.00005 0.00000 0.00071 0.00071 2.06536 A9 2.06471 0.00005 0.00000 0.00070 0.00070 2.06541 A10 2.10798 -0.00009 0.00000 -0.00119 -0.00119 2.10678 A11 2.09670 0.00003 0.00000 0.00017 0.00017 2.09687 A12 2.11139 -0.00003 0.00000 -0.00042 -0.00042 2.11097 A13 2.12584 0.00003 0.00000 -0.00060 -0.00060 2.12524 A14 1.74268 0.00015 0.00000 0.00198 0.00198 1.74466 A15 1.97834 0.00005 0.00000 0.00016 0.00016 1.97849 A16 1.78273 -0.00004 0.00000 -0.00140 -0.00140 1.78132 A17 1.42160 0.00021 0.00000 -0.00145 -0.00145 1.42015 A18 1.56359 -0.00008 0.00000 0.00055 0.00055 1.56414 A19 1.57103 -0.00004 0.00000 0.00175 0.00175 1.57278 A20 1.91774 0.00004 0.00000 0.00039 0.00039 1.91813 A21 2.04167 -0.00007 0.00000 0.00209 0.00209 2.04376 A22 1.72119 0.00004 0.00000 0.00031 0.00031 1.72150 A23 1.99318 -0.00001 0.00000 -0.00013 -0.00014 1.99304 A24 2.11031 0.00002 0.00000 -0.00031 -0.00031 2.11000 A25 2.10626 0.00002 0.00000 -0.00063 -0.00063 2.10564 A26 1.91824 -0.00002 0.00000 -0.00049 -0.00049 1.91775 A27 1.56938 -0.00001 0.00000 0.00326 0.00326 1.57264 A28 1.56282 -0.00005 0.00000 0.00095 0.00095 1.56377 A29 1.72178 0.00001 0.00000 -0.00079 -0.00079 1.72099 A30 2.03996 -0.00005 0.00000 0.00351 0.00351 2.04347 A31 1.28126 -0.00005 0.00000 0.00090 0.00090 1.28216 A32 2.10653 0.00002 0.00000 -0.00077 -0.00077 2.10576 A33 2.11060 0.00003 0.00000 -0.00039 -0.00039 2.11021 A34 1.99336 -0.00002 0.00000 -0.00029 -0.00029 1.99307 D1 2.74298 0.00018 0.00000 -0.00309 -0.00309 2.73989 D2 -0.57903 0.00013 0.00000 -0.00541 -0.00541 -0.58443 D3 0.01203 -0.00005 0.00000 0.00015 0.00015 0.01218 D4 2.97321 -0.00010 0.00000 -0.00216 -0.00216 2.97105 D5 -1.92081 -0.00002 0.00000 0.00246 0.00246 -1.91834 D6 1.04037 -0.00007 0.00000 0.00014 0.00015 1.04052 D7 -3.08768 -0.00002 0.00000 -0.00035 -0.00035 -3.08803 D8 -0.94359 -0.00001 0.00000 0.00011 0.00011 -0.94349 D9 1.04980 -0.00003 0.00000 -0.00022 -0.00022 1.04958 D10 -0.90803 -0.00001 0.00000 -0.00102 -0.00102 -0.90905 D11 1.23606 0.00000 0.00000 -0.00057 -0.00057 1.23549 D12 -3.05374 -0.00002 0.00000 -0.00090 -0.00090 -3.05463 D13 -2.96380 0.00004 0.00000 0.00131 0.00131 -2.96249 D14 0.00029 0.00000 0.00000 -0.00074 -0.00074 -0.00045 D15 0.00062 0.00000 0.00000 -0.00101 -0.00101 -0.00039 D16 2.96471 -0.00005 0.00000 -0.00307 -0.00306 2.96165 D17 -2.97405 0.00005 0.00000 0.00248 0.00248 -2.97156 D18 0.58007 -0.00010 0.00000 0.00496 0.00495 0.58502 D19 -1.04227 0.00009 0.00000 0.00198 0.00198 -1.04029 D20 -0.01320 0.00001 0.00000 0.00045 0.00045 -0.01275 D21 -2.74227 -0.00014 0.00000 0.00292 0.00292 -2.73935 D22 1.91858 0.00005 0.00000 -0.00006 -0.00006 1.91852 D23 -2.13941 0.00000 0.00000 -0.00347 -0.00347 -2.14288 D24 1.38596 -0.00012 0.00000 -0.00107 -0.00107 1.38489 D25 3.05447 0.00002 0.00000 -0.00062 -0.00062 3.05385 D26 -1.23553 0.00001 0.00000 -0.00077 -0.00077 -1.23630 D27 0.90886 0.00002 0.00000 -0.00060 -0.00060 0.90826 D28 -1.04941 0.00002 0.00000 -0.00082 -0.00082 -1.05023 D29 0.94378 0.00001 0.00000 -0.00097 -0.00097 0.94281 D30 3.08817 0.00003 0.00000 -0.00081 -0.00081 3.08736 D31 -2.15318 0.00004 0.00000 -0.00049 -0.00049 -2.15367 D32 -0.00033 -0.00001 0.00000 0.00077 0.00077 0.00044 D33 0.45631 -0.00002 0.00000 0.00085 0.00085 0.45716 D34 -1.78601 0.00002 0.00000 -0.00264 -0.00264 -1.78864 D35 1.77907 -0.00007 0.00000 0.00144 0.00144 1.78051 D36 -0.45695 0.00002 0.00000 0.00028 0.00028 -0.45668 D37 -0.00031 0.00000 0.00000 0.00036 0.00036 0.00005 D38 -2.24263 0.00004 0.00000 -0.00313 -0.00313 -2.24576 D39 1.32244 -0.00005 0.00000 0.00095 0.00095 1.32339 D40 -1.78020 0.00006 0.00000 -0.00005 -0.00005 -1.78025 D41 -1.32356 0.00004 0.00000 0.00004 0.00004 -1.32353 D42 2.71730 0.00008 0.00000 -0.00345 -0.00345 2.71385 D43 -0.00081 -0.00001 0.00000 0.00063 0.00063 -0.00018 D44 1.78695 -0.00002 0.00000 0.00294 0.00294 1.78989 D45 2.24360 -0.00004 0.00000 0.00302 0.00302 2.24662 D46 0.00128 0.00000 0.00000 -0.00047 -0.00047 0.00081 D47 -2.71683 -0.00009 0.00000 0.00361 0.00361 -2.71322 Item Value Threshold Converged? Maximum Force 0.000786 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.008288 0.001800 NO RMS Displacement 0.001633 0.001200 NO Predicted change in Energy= 7.463004D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.409328 -1.403852 0.506056 2 1 0 0.094241 -1.039920 1.479041 3 1 0 0.312639 -2.475928 0.397102 4 6 0 1.272331 -0.684045 -0.294261 5 1 0 1.861636 -1.190911 -1.057944 6 6 0 1.248414 0.726877 -0.293458 7 1 0 1.820462 1.254338 -1.056297 8 6 0 0.361091 1.416086 0.507333 9 1 0 0.228635 2.484503 0.399725 10 1 0 0.058609 1.040664 1.479977 11 6 0 -1.467165 0.666502 -0.243341 12 1 0 -1.998649 1.212947 0.525735 13 1 0 -1.320346 1.222083 -1.161735 14 6 0 -1.443989 -0.715002 -0.244615 15 1 0 -1.277918 -1.263732 -1.163803 16 1 0 -1.956591 -1.280549 0.523395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085554 0.000000 3 H 1.081927 1.811191 0.000000 4 C 1.379639 2.158505 2.147054 0.000000 5 H 2.144909 3.095606 2.483510 1.089681 0.000000 6 C 2.425550 2.755982 3.407420 1.411125 2.153693 7 H 3.390902 3.830326 4.277942 2.153711 2.445596 8 C 2.820351 2.654692 3.893876 2.425584 3.390894 9 H 3.894004 3.688434 4.961144 3.407435 4.277869 10 H 2.654653 2.080889 3.688302 2.756022 3.830388 11 C 2.892955 2.883828 3.667797 3.054735 3.898009 12 H 3.556175 3.219377 4.355043 3.869145 4.815431 13 H 3.559331 3.753853 4.332655 3.332838 3.994787 14 C 2.114901 2.332963 2.568736 2.716950 3.437317 15 H 2.377995 2.986225 2.536871 2.756068 3.142182 16 H 2.369194 2.275318 2.567934 3.383831 4.133706 6 7 8 9 10 6 C 0.000000 7 H 1.089669 0.000000 8 C 1.379716 2.144963 0.000000 9 H 2.147021 2.483389 1.081961 0.000000 10 H 2.158510 3.095556 1.085575 1.811222 0.000000 11 C 2.716712 3.437286 2.113742 2.567956 2.331910 12 H 3.383897 4.134023 2.368539 2.567787 2.274328 13 H 2.756385 3.142742 2.377110 2.535981 2.985476 14 C 3.054576 3.897918 2.892278 3.667380 2.883467 15 H 3.332023 3.994019 3.558155 4.331696 3.753147 16 H 3.868987 4.815309 3.555805 4.355012 3.219333 11 12 13 14 15 11 C 0.000000 12 H 1.082846 0.000000 13 H 1.083362 1.818717 0.000000 14 C 1.381699 2.148971 2.146787 0.000000 15 H 2.146828 3.083493 2.486178 1.083324 0.000000 16 H 2.149054 2.493852 3.083446 1.082795 1.818658 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.382893 -1.409480 0.509651 2 1 0 0.066391 -1.040463 1.480260 3 1 0 0.271238 -2.480077 0.400462 4 6 0 1.261940 -0.702826 -0.284906 5 1 0 1.849062 -1.218679 -1.044241 6 6 0 1.258734 0.708295 -0.284847 7 1 0 1.843780 1.226912 -1.043883 8 6 0 0.376051 1.410863 0.509436 9 1 0 0.260050 2.481054 0.400466 10 1 0 0.061302 1.040419 1.480094 11 6 0 -1.457722 0.687810 -0.253699 12 1 0 -1.986488 1.242391 0.511417 13 1 0 -1.296349 1.240706 -1.171271 14 6 0 -1.454822 -0.693886 -0.254246 15 1 0 -1.290406 -1.245465 -1.172025 16 1 0 -1.981025 -1.251455 0.510392 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3997476 3.8667055 2.4558444 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 144.0508031119 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: "H:\3rd year\Transition States\Ex 1\TS-PM6-2nd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000090 0.000359 0.003151 Ang= 0.36 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) = 0.112860278697 A.U. after 13 cycles NFock= 12 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 -0.000191015 -0.000084079 0.000056397 2 1 0.000013442 0.000004929 0.000005259 3 1 0.000015020 -0.000006565 0.000006799 4 6 0.000079181 0.000153077 -0.000116292 5 1 0.000019513 -0.000002442 0.000014118 6 6 0.000065775 -0.000141497 -0.000111322 7 1 0.000013124 0.000002737 0.000008933 8 6 -0.000128219 0.000073557 0.000077085 9 1 0.000000350 -0.000000998 0.000003772 10 1 0.000027997 0.000000381 0.000019535 11 6 0.000003375 0.000184584 0.000001430 12 1 -0.000010753 -0.000004102 -0.000006165 13 1 0.000019477 0.000000521 0.000002632 14 6 0.000055420 -0.000181251 0.000030790 15 1 0.000020768 -0.000001804 0.000000410 16 1 -0.000003453 0.000002951 0.000006619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191015 RMS 0.000069084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000171384 RMS 0.000030824 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08096 0.00183 0.00745 0.00905 0.00961 Eigenvalues --- 0.01251 0.01361 0.01526 0.01666 0.01887 Eigenvalues --- 0.02115 0.02489 0.02631 0.02760 0.03175 Eigenvalues --- 0.03579 0.04144 0.04329 0.04832 0.05485 Eigenvalues --- 0.05882 0.06164 0.06662 0.08104 0.09662 Eigenvalues --- 0.10761 0.10960 0.12217 0.21712 0.22563 Eigenvalues --- 0.24974 0.26062 0.26457 0.27053 0.27201 Eigenvalues --- 0.27290 0.27690 0.27890 0.40432 0.59139 Eigenvalues --- 0.60575 0.67495 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D1 D18 1 -0.55976 -0.51346 -0.22208 -0.18787 0.18704 A17 D21 R13 D42 D47 1 -0.15790 0.15539 -0.14715 -0.14353 0.14163 RFO step: Lambda0=2.012564553D-07 Lambda=-3.23222367D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022105 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05140 0.00001 0.00000 -0.00001 -0.00001 2.05139 R2 2.04455 0.00000 0.00000 -0.00002 -0.00002 2.04453 R3 2.60714 0.00017 0.00000 0.00016 0.00016 2.60730 R4 3.99658 -0.00007 0.00000 0.00008 0.00008 3.99666 R5 4.40866 -0.00001 0.00000 -0.00017 -0.00017 4.40849 R6 2.05920 0.00000 0.00000 -0.00002 -0.00002 2.05918 R7 2.66664 -0.00005 0.00000 0.00002 0.00002 2.66666 R8 2.05918 0.00000 0.00000 0.00000 0.00000 2.05917 R9 2.60729 0.00015 0.00000 0.00009 0.00009 2.60737 R10 2.04461 0.00000 0.00000 -0.00005 -0.00005 2.04456 R11 2.05144 0.00000 0.00000 -0.00002 -0.00002 2.05142 R12 3.99439 -0.00004 0.00000 0.00128 0.00128 3.99568 R13 4.40667 0.00000 0.00000 0.00132 0.00132 4.40800 R14 4.29786 0.00001 0.00000 0.00156 0.00156 4.29941 R15 2.04628 0.00000 0.00000 -0.00006 -0.00006 2.04622 R16 2.04726 0.00000 0.00000 -0.00004 -0.00004 2.04722 R17 2.61103 0.00017 0.00000 0.00008 0.00008 2.61111 R18 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 R19 2.04619 0.00000 0.00000 -0.00001 -0.00001 2.04618 A1 1.97852 0.00001 0.00000 0.00009 0.00009 1.97861 A2 2.12538 -0.00002 0.00000 -0.00010 -0.00010 2.12528 A3 2.11119 0.00000 0.00000 -0.00002 -0.00002 2.11116 A4 1.78103 0.00002 0.00000 0.00020 0.00020 1.78123 A5 1.74398 -0.00002 0.00000 0.00000 0.00000 1.74399 A6 2.09688 0.00000 0.00000 -0.00001 -0.00001 2.09687 A7 2.10683 0.00001 0.00000 0.00001 0.00001 2.10684 A8 2.06536 0.00000 0.00000 0.00006 0.00006 2.06542 A9 2.06541 0.00000 0.00000 0.00003 0.00003 2.06544 A10 2.10678 0.00001 0.00000 0.00004 0.00004 2.10683 A11 2.09687 0.00000 0.00000 -0.00001 -0.00001 2.09686 A12 2.11097 0.00000 0.00000 0.00011 0.00011 2.11107 A13 2.12524 0.00000 0.00000 -0.00006 -0.00006 2.12518 A14 1.74466 -0.00002 0.00000 -0.00039 -0.00039 1.74427 A15 1.97849 0.00000 0.00000 0.00011 0.00011 1.97860 A16 1.78132 0.00000 0.00000 -0.00010 -0.00010 1.78122 A17 1.42015 -0.00002 0.00000 -0.00018 -0.00018 1.41997 A18 1.56414 0.00001 0.00000 -0.00005 -0.00005 1.56409 A19 1.57278 -0.00001 0.00000 -0.00050 -0.00050 1.57228 A20 1.91813 0.00000 0.00000 -0.00016 -0.00016 1.91797 A21 2.04376 0.00000 0.00000 -0.00059 -0.00059 2.04316 A22 1.72150 -0.00001 0.00000 -0.00022 -0.00022 1.72129 A23 1.99304 0.00000 0.00000 0.00013 0.00013 1.99317 A24 2.11000 0.00000 0.00000 0.00009 0.00008 2.11009 A25 2.10564 0.00000 0.00000 0.00008 0.00007 2.10571 A26 1.91775 0.00001 0.00000 0.00009 0.00009 1.91784 A27 1.57264 -0.00001 0.00000 -0.00047 -0.00047 1.57218 A28 1.56377 0.00000 0.00000 0.00013 0.00013 1.56390 A29 1.72099 0.00000 0.00000 0.00006 0.00006 1.72105 A30 2.04347 -0.00001 0.00000 -0.00042 -0.00042 2.04304 A31 1.28216 0.00000 0.00000 0.00013 0.00013 1.28230 A32 2.10576 0.00000 0.00000 0.00001 0.00001 2.10576 A33 2.11021 0.00000 0.00000 -0.00004 -0.00004 2.11017 A34 1.99307 0.00000 0.00000 0.00014 0.00014 1.99320 D1 2.73989 -0.00002 0.00000 -0.00020 -0.00020 2.73969 D2 -0.58443 -0.00001 0.00000 0.00021 0.00021 -0.58422 D3 0.01218 0.00000 0.00000 -0.00013 -0.00013 0.01205 D4 2.97105 0.00002 0.00000 0.00028 0.00028 2.97133 D5 -1.91834 -0.00001 0.00000 -0.00037 -0.00037 -1.91872 D6 1.04052 0.00001 0.00000 0.00004 0.00004 1.04056 D7 -3.08803 0.00000 0.00000 0.00004 0.00004 -3.08798 D8 -0.94349 0.00000 0.00000 -0.00013 -0.00013 -0.94362 D9 1.04958 0.00000 0.00000 0.00001 0.00001 1.04959 D10 -0.90905 0.00000 0.00000 0.00009 0.00009 -0.90896 D11 1.23549 0.00000 0.00000 -0.00008 -0.00008 1.23541 D12 -3.05463 0.00000 0.00000 0.00006 0.00006 -3.05457 D13 -2.96249 -0.00001 0.00000 -0.00006 -0.00006 -2.96255 D14 -0.00045 0.00000 0.00000 0.00037 0.00037 -0.00008 D15 -0.00039 0.00000 0.00000 0.00033 0.00033 -0.00006 D16 2.96165 0.00002 0.00000 0.00077 0.00077 2.96241 D17 -2.97156 0.00000 0.00000 0.00003 0.00003 -2.97154 D18 0.58502 0.00000 0.00000 -0.00046 -0.00046 0.58456 D19 -1.04029 -0.00001 0.00000 -0.00033 -0.00033 -1.04062 D20 -0.01275 0.00001 0.00000 0.00047 0.00047 -0.01228 D21 -2.73935 0.00001 0.00000 -0.00001 -0.00001 -2.73937 D22 1.91852 0.00000 0.00000 0.00012 0.00012 1.91864 D23 -2.14288 0.00001 0.00000 0.00043 0.00043 -2.14245 D24 1.38489 0.00001 0.00000 -0.00003 -0.00003 1.38486 D25 3.05385 0.00000 0.00000 0.00033 0.00033 3.05418 D26 -1.23630 0.00000 0.00000 0.00047 0.00047 -1.23583 D27 0.90826 0.00000 0.00000 0.00029 0.00029 0.90855 D28 -1.05023 0.00000 0.00000 0.00026 0.00026 -1.04997 D29 0.94281 0.00000 0.00000 0.00040 0.00040 0.94320 D30 3.08736 0.00000 0.00000 0.00022 0.00022 3.08758 D31 -2.15367 0.00000 0.00000 0.00035 0.00035 -2.15332 D32 0.00044 0.00000 0.00000 -0.00020 -0.00020 0.00024 D33 0.45716 0.00000 0.00000 -0.00018 -0.00018 0.45698 D34 -1.78864 0.00001 0.00000 0.00033 0.00033 -1.78832 D35 1.78051 0.00000 0.00000 0.00001 0.00001 1.78052 D36 -0.45668 0.00000 0.00000 0.00003 0.00003 -0.45664 D37 0.00005 0.00000 0.00000 0.00005 0.00005 0.00009 D38 -2.24576 0.00001 0.00000 0.00056 0.00056 -2.24520 D39 1.32339 0.00000 0.00000 0.00024 0.00024 1.32363 D40 -1.78025 0.00000 0.00000 -0.00007 -0.00007 -1.78032 D41 -1.32353 0.00000 0.00000 -0.00005 -0.00005 -1.32358 D42 2.71385 0.00001 0.00000 0.00046 0.00046 2.71431 D43 -0.00018 0.00000 0.00000 0.00014 0.00014 -0.00004 D44 1.78989 -0.00001 0.00000 -0.00091 -0.00091 1.78899 D45 2.24662 -0.00001 0.00000 -0.00089 -0.00089 2.24573 D46 0.00081 0.00000 0.00000 -0.00038 -0.00038 0.00043 D47 -2.71322 -0.00001 0.00000 -0.00070 -0.00070 -2.71392 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.000737 0.001800 YES RMS Displacement 0.000221 0.001200 YES Predicted change in Energy=-6.098260D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3796 -DE/DX = 0.0002 ! ! R4 R(1,14) 2.1149 -DE/DX = -0.0001 ! ! R5 R(2,14) 2.333 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R7 R(4,6) 1.4111 -DE/DX = -0.0001 ! ! R8 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R9 R(6,8) 1.3797 -DE/DX = 0.0002 ! ! R10 R(8,9) 1.082 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0856 -DE/DX = 0.0 ! ! R12 R(8,11) 2.1137 -DE/DX = 0.0 ! ! R13 R(10,11) 2.3319 -DE/DX = 0.0 ! ! R14 R(10,12) 2.2743 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0834 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3817 -DE/DX = 0.0002 ! ! R18 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3608 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7752 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.9621 -DE/DX = 0.0 ! ! A4 A(3,1,14) 102.0455 -DE/DX = 0.0 ! ! A5 A(4,1,14) 99.9229 -DE/DX = 0.0 ! ! A6 A(1,4,5) 120.1423 -DE/DX = 0.0 ! ! A7 A(1,4,6) 120.7124 -DE/DX = 0.0 ! ! A8 A(5,4,6) 118.3365 -DE/DX = 0.0 ! ! A9 A(4,6,7) 118.3392 -DE/DX = 0.0 ! ! A10 A(4,6,8) 120.7097 -DE/DX = 0.0 ! ! A11 A(7,6,8) 120.1418 -DE/DX = 0.0 ! ! A12 A(6,8,9) 120.9496 -DE/DX = 0.0 ! ! A13 A(6,8,10) 121.7673 -DE/DX = 0.0 ! ! A14 A(6,8,11) 99.9617 -DE/DX = 0.0 ! ! A15 A(9,8,10) 113.3594 -DE/DX = 0.0 ! ! A16 A(9,8,11) 102.0624 -DE/DX = 0.0 ! ! A17 A(8,10,12) 81.3686 -DE/DX = 0.0 ! ! A18 A(8,11,12) 89.6185 -DE/DX = 0.0 ! ! A19 A(8,11,13) 90.1135 -DE/DX = 0.0 ! ! A20 A(8,11,14) 109.9009 -DE/DX = 0.0 ! ! A21 A(10,11,13) 117.0987 -DE/DX = 0.0 ! ! A22 A(10,11,14) 98.6349 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.1928 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.8942 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.644 -DE/DX = 0.0 ! ! A26 A(1,14,11) 109.8792 -DE/DX = 0.0 ! ! A27 A(1,14,15) 90.1058 -DE/DX = 0.0 ! ! A28 A(1,14,16) 89.5975 -DE/DX = 0.0 ! ! A29 A(2,14,11) 98.6055 -DE/DX = 0.0 ! ! A30 A(2,14,15) 117.082 -DE/DX = 0.0 ! ! A31 A(2,14,16) 73.4625 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.651 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.9062 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.1943 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 156.9839 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -33.4855 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.6978 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 170.2284 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -109.9131 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 59.6175 -DE/DX = 0.0 ! ! D7 D(3,1,14,11) -176.9309 -DE/DX = 0.0 ! ! D8 D(3,1,14,15) -54.0578 -DE/DX = 0.0 ! ! D9 D(3,1,14,16) 60.1364 -DE/DX = 0.0 ! ! D10 D(4,1,14,11) -52.0849 -DE/DX = 0.0 ! ! D11 D(4,1,14,15) 70.7882 -DE/DX = 0.0 ! ! D12 D(4,1,14,16) -175.0176 -DE/DX = 0.0 ! ! D13 D(1,4,6,7) -169.738 -DE/DX = 0.0 ! ! D14 D(1,4,6,8) -0.0259 -DE/DX = 0.0 ! ! D15 D(5,4,6,7) -0.0223 -DE/DX = 0.0 ! ! D16 D(5,4,6,8) 169.6898 -DE/DX = 0.0 ! ! D17 D(4,6,8,9) -170.2581 -DE/DX = 0.0 ! ! D18 D(4,6,8,10) 33.5193 -DE/DX = 0.0 ! ! D19 D(4,6,8,11) -59.6041 -DE/DX = 0.0 ! ! D20 D(7,6,8,9) -0.7308 -DE/DX = 0.0 ! ! D21 D(7,6,8,10) -156.9534 -DE/DX = 0.0 ! ! D22 D(7,6,8,11) 109.9232 -DE/DX = 0.0 ! ! D23 D(6,8,10,12) -122.778 -DE/DX = 0.0 ! ! D24 D(9,8,10,12) 79.3484 -DE/DX = 0.0 ! ! D25 D(6,8,11,12) 174.9729 -DE/DX = 0.0 ! ! D26 D(6,8,11,13) -70.8345 -DE/DX = 0.0 ! ! D27 D(6,8,11,14) 52.0394 -DE/DX = 0.0 ! ! D28 D(9,8,11,12) -60.1738 -DE/DX = 0.0 ! ! D29 D(9,8,11,13) 54.0188 -DE/DX = 0.0 ! ! D30 D(9,8,11,14) 176.8928 -DE/DX = 0.0 ! ! D31 D(8,10,11,12) -123.3961 -DE/DX = 0.0 ! ! D32 D(8,11,14,1) 0.0252 -DE/DX = 0.0 ! ! D33 D(8,11,14,2) 26.1936 -DE/DX = 0.0 ! ! D34 D(8,11,14,15) -102.4817 -DE/DX = 0.0 ! ! D35 D(8,11,14,16) 102.0158 -DE/DX = 0.0 ! ! D36 D(10,11,14,1) -26.1657 -DE/DX = 0.0 ! ! D37 D(10,11,14,2) 0.0027 -DE/DX = 0.0 ! ! D38 D(10,11,14,15) -128.6726 -DE/DX = 0.0 ! ! D39 D(10,11,14,16) 75.8249 -DE/DX = 0.0 ! ! D40 D(12,11,14,1) -102.0009 -DE/DX = 0.0 ! ! D41 D(12,11,14,2) -75.8325 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) 155.4922 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) -0.0103 -DE/DX = 0.0 ! ! D44 D(13,11,14,1) 102.5533 -DE/DX = 0.0 ! ! D45 D(13,11,14,2) 128.7217 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) 0.0463 -DE/DX = 0.0 ! ! D47 D(13,11,14,16) -155.4561 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.409328 -1.403852 0.506056 2 1 0 0.094241 -1.039920 1.479041 3 1 0 0.312639 -2.475928 0.397102 4 6 0 1.272331 -0.684045 -0.294261 5 1 0 1.861636 -1.190911 -1.057944 6 6 0 1.248414 0.726877 -0.293458 7 1 0 1.820462 1.254338 -1.056297 8 6 0 0.361091 1.416086 0.507333 9 1 0 0.228635 2.484503 0.399725 10 1 0 0.058609 1.040664 1.479977 11 6 0 -1.467165 0.666502 -0.243341 12 1 0 -1.998649 1.212947 0.525735 13 1 0 -1.320346 1.222083 -1.161735 14 6 0 -1.443989 -0.715002 -0.244615 15 1 0 -1.277918 -1.263732 -1.163803 16 1 0 -1.956591 -1.280549 0.523395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085554 0.000000 3 H 1.081927 1.811191 0.000000 4 C 1.379639 2.158505 2.147054 0.000000 5 H 2.144909 3.095606 2.483510 1.089681 0.000000 6 C 2.425550 2.755982 3.407420 1.411125 2.153693 7 H 3.390902 3.830326 4.277942 2.153711 2.445596 8 C 2.820351 2.654692 3.893876 2.425584 3.390894 9 H 3.894004 3.688434 4.961144 3.407435 4.277869 10 H 2.654653 2.080889 3.688302 2.756022 3.830388 11 C 2.892955 2.883828 3.667797 3.054735 3.898009 12 H 3.556175 3.219377 4.355043 3.869145 4.815431 13 H 3.559331 3.753853 4.332655 3.332838 3.994787 14 C 2.114901 2.332963 2.568736 2.716950 3.437317 15 H 2.377995 2.986225 2.536871 2.756068 3.142182 16 H 2.369194 2.275318 2.567934 3.383831 4.133706 6 7 8 9 10 6 C 0.000000 7 H 1.089669 0.000000 8 C 1.379716 2.144963 0.000000 9 H 2.147021 2.483389 1.081961 0.000000 10 H 2.158510 3.095556 1.085575 1.811222 0.000000 11 C 2.716712 3.437286 2.113742 2.567956 2.331910 12 H 3.383897 4.134023 2.368539 2.567787 2.274328 13 H 2.756385 3.142742 2.377110 2.535981 2.985476 14 C 3.054576 3.897918 2.892278 3.667380 2.883467 15 H 3.332023 3.994019 3.558155 4.331696 3.753147 16 H 3.868987 4.815309 3.555805 4.355012 3.219333 11 12 13 14 15 11 C 0.000000 12 H 1.082846 0.000000 13 H 1.083362 1.818717 0.000000 14 C 1.381699 2.148971 2.146787 0.000000 15 H 2.146828 3.083493 2.486178 1.083324 0.000000 16 H 2.149054 2.493852 3.083446 1.082795 1.818658 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.382893 -1.409480 0.509651 2 1 0 0.066391 -1.040463 1.480260 3 1 0 0.271238 -2.480077 0.400462 4 6 0 1.261940 -0.702826 -0.284906 5 1 0 1.849062 -1.218679 -1.044241 6 6 0 1.258734 0.708295 -0.284847 7 1 0 1.843780 1.226912 -1.043883 8 6 0 0.376051 1.410863 0.509436 9 1 0 0.260050 2.481054 0.400466 10 1 0 0.061302 1.040419 1.480094 11 6 0 -1.457722 0.687810 -0.253699 12 1 0 -1.986488 1.242391 0.511417 13 1 0 -1.296349 1.240706 -1.171271 14 6 0 -1.454822 -0.693886 -0.254246 15 1 0 -1.290406 -1.245465 -1.172025 16 1 0 -1.981025 -1.251455 0.510392 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3997476 3.8667055 2.4558444 ********************************************************************** 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 -- -1.05770 -0.95270 -0.92625 -0.80595 -0.75186 Alpha occ. eigenvalues -- -0.65647 -0.61927 -0.58826 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50174 -0.46234 -0.46105 -0.44019 -0.42923 Alpha occ. eigenvalues -- -0.32758 -0.32531 Alpha virt. eigenvalues -- 0.01737 0.03065 0.09830 0.18495 0.19368 Alpha virt. eigenvalues -- 0.20970 0.21007 0.21630 0.21825 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23496 0.23825 0.23974 0.24444 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05770 -0.95270 -0.92625 -0.80595 -0.75186 1 1 C 1S 0.34930 -0.08998 -0.47048 0.36875 0.04107 2 1PX 0.04125 -0.11781 -0.05591 -0.05824 0.16479 3 1PY 0.09855 -0.04011 0.01102 -0.08511 0.02351 4 1PZ -0.05784 0.03557 0.05754 0.12098 -0.05082 5 2 H 1S 0.16148 -0.00799 -0.17524 0.23629 -0.03417 6 3 H 1S 0.12142 -0.01658 -0.22677 0.21654 -0.00754 7 4 C 1S 0.42069 -0.30446 -0.28752 -0.26948 0.18344 8 1PX -0.08937 -0.01554 0.08270 -0.14945 0.01641 9 1PY 0.06829 -0.06923 0.20490 -0.20438 -0.12101 10 1PZ 0.05897 -0.01170 -0.06467 0.17738 0.00853 11 5 H 1S 0.13869 -0.12381 -0.13504 -0.18299 0.11929 12 6 C 1S 0.42071 -0.30376 0.28812 -0.26973 -0.18314 13 1PX -0.08910 -0.01607 -0.08361 -0.15039 -0.01558 14 1PY -0.06868 0.06966 0.20437 0.20352 -0.12139 15 1PZ 0.05896 -0.01152 0.06466 0.17732 -0.00886 16 7 H 1S 0.13869 -0.12350 0.13530 -0.18312 -0.11903 17 8 C 1S 0.34945 -0.08870 0.47067 0.36854 -0.04157 18 1PX 0.04167 -0.11799 0.05615 -0.05877 -0.16501 19 1PY -0.09835 0.03955 0.01125 0.08485 0.02268 20 1PZ -0.05781 0.03539 -0.05754 0.12105 0.05061 21 9 H 1S 0.12149 -0.01600 0.22683 0.21646 0.00724 22 10 H 1S 0.16157 -0.00748 0.17526 0.23626 0.03386 23 11 C 1S 0.27718 0.50627 0.11870 -0.12776 0.40896 24 1PX 0.04608 -0.04458 0.03276 0.05728 -0.03767 25 1PY -0.06275 -0.14399 0.08550 0.08350 0.27828 26 1PZ 0.01256 -0.00515 0.01099 0.06230 -0.00312 27 12 H 1S 0.11328 0.21077 0.07906 -0.01884 0.28966 28 13 H 1S 0.11894 0.19673 0.08180 -0.05929 0.27192 29 14 C 1S 0.27706 0.50595 -0.12010 -0.12833 -0.40891 30 1PX 0.04578 -0.04523 -0.03290 0.05760 0.03632 31 1PY 0.06301 0.14402 0.08490 -0.08290 0.27853 32 1PZ 0.01260 -0.00506 -0.01090 0.06221 0.00325 33 15 H 1S 0.11889 0.19650 -0.08234 -0.05965 -0.27191 34 16 H 1S 0.11321 0.21055 -0.07966 -0.01921 -0.28969 6 7 8 9 10 O O O O O Eigenvalues -- -0.65647 -0.61927 -0.58826 -0.53047 -0.51235 1 1 C 1S 0.23977 0.06010 -0.00925 -0.00422 0.02868 2 1PX -0.14967 0.01624 -0.08306 -0.24072 -0.01013 3 1PY -0.11952 -0.34612 -0.09905 -0.04860 -0.04982 4 1PZ 0.25302 -0.15543 0.15871 0.30672 0.14784 5 2 H 1S 0.24396 -0.14802 0.10459 0.23681 0.10519 6 3 H 1S 0.18739 0.26310 0.05780 0.03518 0.03440 7 4 C 1S -0.28052 0.00138 0.02503 -0.01981 -0.01986 8 1PX -0.07077 0.13084 0.20759 0.18573 0.14072 9 1PY 0.16645 -0.29691 0.03853 0.28661 -0.05479 10 1PZ 0.11742 -0.23167 -0.13246 -0.15985 -0.07146 11 5 H 1S -0.25955 0.24389 0.13835 0.04709 0.10256 12 6 C 1S 0.28058 0.00135 0.02512 -0.01987 -0.01977 13 1PX 0.07013 0.12951 0.20787 0.18705 0.14004 14 1PY 0.16672 0.29750 -0.03753 -0.28577 0.05538 15 1PZ -0.11743 -0.23161 -0.13243 -0.15981 -0.07077 16 7 H 1S 0.25960 0.24386 0.13844 0.04702 0.10209 17 8 C 1S -0.23980 0.06010 -0.00928 -0.00422 0.02889 18 1PX 0.15016 0.01471 -0.08347 -0.24105 -0.01009 19 1PY -0.11881 0.34624 0.09857 0.04760 0.04844 20 1PZ -0.25298 -0.15543 0.15887 0.30654 0.14825 21 9 H 1S -0.18736 0.26314 0.05769 0.03524 0.03351 22 10 H 1S -0.24395 -0.14805 0.10470 0.23670 0.10577 23 11 C 1S 0.14393 0.01031 -0.00309 -0.02082 0.02206 24 1PX -0.03219 -0.00585 -0.20009 0.10926 0.11724 25 1PY 0.09354 0.09583 0.04418 0.19157 -0.56092 26 1PZ -0.04982 -0.13643 0.42622 -0.22202 -0.03007 27 12 H 1S 0.07766 -0.02125 0.28216 -0.07443 -0.25517 28 13 H 1S 0.12485 0.11926 -0.24201 0.19886 -0.17005 29 14 C 1S -0.14384 0.01036 -0.00305 -0.02074 0.02206 30 1PX 0.03162 -0.00542 -0.19994 0.11011 0.11482 31 1PY 0.09390 -0.09576 -0.04538 -0.19098 0.56142 32 1PZ 0.04972 -0.13640 0.42611 -0.22232 -0.02992 33 15 H 1S -0.12482 0.11921 -0.24196 0.19903 -0.16983 34 16 H 1S -0.07774 -0.02116 0.28213 -0.07443 -0.25535 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46234 -0.46105 -0.44019 -0.42923 1 1 C 1S 0.05075 -0.00659 -0.05275 0.00576 0.01048 2 1PX 0.08675 0.31368 -0.11143 0.07458 0.10580 3 1PY 0.48477 0.04609 0.01138 -0.32989 -0.05635 4 1PZ 0.11811 0.22381 0.29649 -0.03810 -0.23672 5 2 H 1S 0.18684 0.08935 0.20118 -0.15886 -0.18434 6 3 H 1S -0.34735 -0.08394 -0.05440 0.26990 0.06235 7 4 C 1S 0.06368 0.02263 0.06580 0.04692 -0.02034 8 1PX -0.14233 0.28315 0.25347 0.04098 -0.14713 9 1PY 0.00353 -0.18364 -0.02611 0.38731 -0.00595 10 1PZ 0.20152 0.27774 -0.20455 0.19825 0.13724 11 5 H 1S -0.12679 0.05219 0.27302 -0.22271 -0.16166 12 6 C 1S -0.06370 0.02378 -0.06541 0.04699 0.02024 13 1PX 0.14326 0.28597 -0.24897 0.04311 0.14720 14 1PY 0.00457 0.18531 -0.02473 -0.38714 -0.00479 15 1PZ -0.20114 0.27498 0.20887 0.19802 -0.13761 16 7 H 1S 0.12709 0.05626 -0.27232 -0.22234 0.16202 17 8 C 1S -0.05067 -0.00737 0.05269 0.00573 -0.01047 18 1PX -0.08840 0.31232 0.11637 0.07310 -0.10596 19 1PY 0.48452 -0.04561 0.01138 0.33008 -0.05741 20 1PZ -0.11733 0.22892 -0.29286 -0.03724 0.23680 21 9 H 1S 0.34738 -0.08527 0.05325 0.26973 -0.06279 22 10 H 1S -0.18644 0.09296 -0.19976 -0.15828 0.18468 23 11 C 1S -0.02234 0.00998 0.00118 0.00352 -0.00035 24 1PX 0.00015 -0.30466 0.11643 -0.16782 0.15860 25 1PY -0.00434 0.03313 0.00238 -0.10917 -0.00045 26 1PZ -0.04563 -0.18734 -0.27126 -0.04920 -0.37589 27 12 H 1S -0.03532 0.02660 -0.20515 -0.00901 -0.28250 28 13 H 1S 0.02426 0.09010 0.20037 -0.03129 0.27949 29 14 C 1S 0.02245 0.01000 -0.00104 0.00356 0.00033 30 1PX -0.00042 -0.30247 -0.12160 -0.16832 -0.15815 31 1PY -0.00275 -0.03431 0.00131 0.10849 -0.00149 32 1PZ 0.04537 -0.19154 0.26833 -0.04867 0.37590 33 15 H 1S -0.02469 0.09305 -0.19909 -0.03167 -0.27945 34 16 H 1S 0.03471 0.02331 0.20560 -0.00875 0.28236 16 17 18 19 20 O O V V V Eigenvalues -- -0.32758 -0.32531 0.01737 0.03065 0.09830 1 1 C 1S -0.05872 -0.04277 -0.08134 0.01787 0.04917 2 1PX 0.46923 0.02181 0.48010 0.03227 -0.34793 3 1PY -0.16031 -0.03356 -0.14387 0.00587 0.09752 4 1PZ 0.26309 -0.05006 0.28359 0.02273 -0.17980 5 2 H 1S -0.00943 -0.09677 0.01167 0.07279 -0.01732 6 3 H 1S 0.04161 0.00753 0.00702 0.00186 0.02136 7 4 C 1S -0.00026 0.00643 -0.00424 -0.01685 0.05377 8 1PX 0.21633 0.33592 -0.22755 -0.34479 0.30358 9 1PY -0.03541 -0.02019 0.04686 0.00879 -0.00220 10 1PZ 0.26252 0.28927 -0.20779 -0.29351 0.29835 11 5 H 1S -0.05399 -0.00506 -0.03361 0.01091 -0.00111 12 6 C 1S 0.00065 0.00642 -0.00431 0.01685 -0.05380 13 1PX -0.19635 0.34759 -0.22995 0.34268 -0.30352 14 1PY -0.03518 0.02376 -0.04798 0.00993 -0.00360 15 1PZ -0.24543 0.30409 -0.21013 0.29185 -0.29863 16 7 H 1S 0.05351 -0.00822 -0.03350 -0.01117 0.00099 17 8 C 1S 0.05633 -0.04611 -0.08135 -0.01863 -0.04936 18 1PX -0.46615 0.04837 0.47932 -0.02800 0.34802 19 1PY -0.16002 0.04283 0.14581 0.00708 0.09914 20 1PZ -0.26554 -0.03514 0.28372 -0.02016 0.18008 21 9 H 1S -0.04109 0.00984 0.00713 -0.00184 -0.02132 22 10 H 1S 0.00376 -0.09734 0.01230 -0.07282 0.01730 23 11 C 1S -0.02332 0.07595 0.04515 0.07048 0.05866 24 1PX 0.23176 0.47047 0.21192 0.48780 0.34867 25 1PY -0.01934 0.10167 0.04232 0.07158 0.05720 26 1PZ 0.11407 0.18228 0.08986 0.19707 0.14637 27 12 H 1S -0.05202 0.01156 0.04880 -0.04289 0.00084 28 13 H 1S -0.07505 0.02564 0.04296 -0.03119 -0.00198 29 14 C 1S 0.02763 0.07436 0.04571 -0.06993 -0.05848 30 1PX -0.20456 0.48351 0.21677 -0.48629 -0.34849 31 1PY -0.02591 -0.09842 -0.04208 0.06918 0.05567 32 1PZ -0.10355 0.18864 0.09184 -0.19638 -0.14631 33 15 H 1S 0.07624 0.02130 0.04255 0.03145 0.00202 34 16 H 1S 0.05257 0.00863 0.04840 0.04330 -0.00071 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19368 0.20970 0.21007 0.21630 1 1 C 1S 0.03942 -0.14387 -0.02894 -0.01897 0.14487 2 1PX 0.12943 -0.22001 -0.00095 -0.00916 0.10831 3 1PY 0.22606 -0.08977 0.00210 -0.03994 0.40417 4 1PZ -0.02667 0.31180 -0.00542 -0.01827 0.08029 5 2 H 1S -0.07533 -0.20595 0.01928 0.03873 -0.28602 6 3 H 1S 0.24695 0.04544 0.02656 -0.02795 0.29862 7 4 C 1S 0.14349 0.07180 -0.00643 0.02404 -0.24134 8 1PX 0.05564 -0.29642 0.00677 -0.00116 0.07171 9 1PY 0.56927 -0.06321 -0.03694 -0.01758 0.15094 10 1PZ -0.04710 0.29522 0.00621 0.00470 -0.06952 11 5 H 1S 0.11094 0.31084 -0.01445 -0.02082 0.16584 12 6 C 1S -0.14332 0.07220 0.00618 0.02410 -0.24255 13 1PX -0.05866 -0.29697 -0.00655 -0.00127 0.07320 14 1PY 0.56913 0.06110 -0.03718 0.01686 -0.15031 15 1PZ 0.04750 0.29501 -0.00637 0.00457 -0.07005 16 7 H 1S -0.11061 0.31090 0.01459 -0.02057 0.16592 17 8 C 1S -0.03959 -0.14393 0.02943 -0.01841 0.14548 18 1PX -0.13074 -0.22043 0.00108 -0.00929 0.11075 19 1PY 0.22575 0.08851 0.00177 0.03999 -0.40404 20 1PZ 0.02707 0.31193 0.00573 -0.01831 0.07945 21 9 H 1S -0.24703 0.04582 -0.02656 -0.02850 0.29838 22 10 H 1S 0.07510 -0.20614 -0.01989 0.03852 -0.28563 23 11 C 1S -0.01087 0.00312 -0.20472 -0.02676 0.01617 24 1PX -0.00032 0.01141 -0.07120 0.17144 0.00032 25 1PY 0.02361 0.00195 0.62757 -0.01534 0.01641 26 1PZ -0.00050 -0.00450 -0.02233 -0.39980 -0.04771 27 12 H 1S -0.00911 0.00529 -0.16927 0.41115 0.02788 28 13 H 1S -0.00332 -0.00747 -0.16367 -0.36727 -0.06341 29 14 C 1S 0.01089 0.00311 0.20541 -0.02311 0.01615 30 1PX 0.00023 0.01141 0.06543 0.17254 0.00060 31 1PY 0.02361 -0.00179 0.62729 0.02728 -0.01594 32 1PZ 0.00052 -0.00451 0.02975 -0.39891 -0.04766 33 15 H 1S 0.00329 -0.00744 0.16979 -0.36416 -0.06315 34 16 H 1S 0.00908 0.00536 0.16185 0.41369 0.02810 26 27 28 29 30 V V V V V Eigenvalues -- 0.21825 0.22492 0.22902 0.23496 0.23825 1 1 C 1S -0.21334 0.16709 0.39961 -0.00859 -0.18666 2 1PX -0.23211 -0.01912 -0.04555 -0.01077 0.05040 3 1PY -0.03965 0.11596 -0.14225 0.01548 0.36991 4 1PZ 0.34161 0.15044 0.14483 -0.01123 0.00750 5 2 H 1S -0.20163 -0.31361 -0.32142 -0.00288 0.02504 6 3 H 1S 0.14814 0.00139 -0.38390 0.00043 0.43430 7 4 C 1S 0.35189 -0.34103 -0.00682 -0.07377 -0.15190 8 1PX -0.24904 -0.13098 0.05815 -0.04257 0.07920 9 1PY -0.03217 -0.05550 0.03317 0.00445 -0.28401 10 1PZ 0.17428 0.15542 -0.08040 0.07042 -0.10155 11 5 H 1S -0.04764 0.40000 -0.05134 0.11419 -0.10974 12 6 C 1S -0.35130 0.34067 -0.00604 0.07409 0.15101 13 1PX 0.24883 0.13119 0.05861 0.04251 -0.07814 14 1PY -0.03066 -0.05512 -0.03340 0.00494 -0.28502 15 1PZ -0.17377 -0.15520 -0.08075 -0.07040 0.10185 16 7 H 1S 0.04755 -0.39952 -0.05205 -0.11452 0.11088 17 8 C 1S 0.21280 -0.16751 0.39980 0.00787 0.18644 18 1PX 0.23207 0.01881 -0.04601 0.01073 -0.05151 19 1PY -0.03736 0.11579 0.14269 0.01540 0.36957 20 1PZ -0.34170 -0.15088 0.14471 0.01115 -0.00812 21 9 H 1S -0.14896 -0.00090 -0.38453 0.00017 -0.43405 22 10 H 1S 0.20244 0.31413 -0.32115 0.00339 -0.02440 23 11 C 1S 0.00695 -0.08922 0.09966 0.47097 0.02667 24 1PX -0.01917 0.03862 -0.02278 -0.13219 0.00510 25 1PY -0.00762 0.02386 0.06773 -0.03136 -0.04040 26 1PZ -0.00267 -0.01455 -0.01970 0.06250 -0.02923 27 12 H 1S -0.00310 0.07188 -0.07837 -0.40802 0.02344 28 13 H 1S -0.00424 0.03610 -0.10386 -0.25302 -0.01878 29 14 C 1S -0.00708 0.08899 0.09913 -0.47046 -0.02698 30 1PX 0.01916 -0.03866 -0.02238 0.13217 -0.00490 31 1PY -0.00744 0.02384 -0.06838 -0.03111 -0.04020 32 1PZ 0.00293 0.01467 -0.01961 -0.06272 0.02930 33 15 H 1S 0.00461 -0.03579 -0.10367 0.25236 0.01915 34 16 H 1S 0.00300 -0.07174 -0.07833 0.40763 -0.02321 31 32 33 34 V V V V Eigenvalues -- 0.23974 0.24444 0.24461 0.24928 1 1 C 1S 0.09267 0.00249 0.10181 -0.31185 2 1PX 0.12696 0.00397 -0.04636 0.02366 3 1PY -0.14326 0.02460 0.01076 -0.08950 4 1PZ -0.22894 0.01118 0.05683 -0.17357 5 2 H 1S 0.17210 -0.01765 -0.12825 0.38440 6 3 H 1S -0.19966 0.02362 -0.06213 0.10433 7 4 C 1S -0.29805 -0.01250 0.01780 -0.06272 8 1PX -0.06851 0.01084 0.03840 -0.19816 9 1PY 0.24371 -0.02392 -0.01456 0.05150 10 1PZ 0.12830 -0.01432 -0.02846 0.26141 11 5 H 1S 0.39642 -0.01153 -0.05120 0.28379 12 6 C 1S -0.29850 0.01292 0.01755 0.06283 13 1PX -0.06741 -0.00965 0.03876 0.19795 14 1PY -0.24324 -0.02361 0.01551 0.05252 15 1PZ 0.12810 0.01350 -0.02902 -0.26131 16 7 H 1S 0.39634 0.01016 -0.05177 -0.28387 17 8 C 1S 0.09233 0.00047 0.10196 0.31153 18 1PX 0.12641 -0.00535 -0.04623 -0.02319 19 1PY 0.14287 0.02428 -0.01175 -0.08960 20 1PZ -0.22851 -0.00963 0.05725 0.17352 21 9 H 1S -0.19856 -0.02545 -0.06139 -0.10412 22 10 H 1S 0.17170 0.01402 -0.12892 -0.38413 23 11 C 1S -0.04497 -0.11288 -0.35727 -0.06472 24 1PX 0.00382 -0.16282 0.05518 -0.01027 25 1PY -0.03324 0.00100 -0.27267 -0.01616 26 1PZ 0.00753 0.45170 0.04123 -0.00133 27 12 H 1S 0.04070 -0.26603 0.33467 0.05604 28 13 H 1S 0.04562 0.43149 0.36798 0.05646 29 14 C 1S -0.04542 0.10295 -0.36093 0.06480 30 1PX 0.00377 0.16449 0.04956 0.01033 31 1PY 0.03336 0.00960 0.27302 -0.01618 32 1PZ 0.00747 -0.45062 0.05377 0.00131 33 15 H 1S 0.04592 -0.42143 0.38028 -0.05656 34 16 H 1S 0.04115 0.27548 0.32796 -0.05611 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12394 2 1PX -0.03110 0.98522 3 1PY -0.03056 -0.00315 1.08812 4 1PZ 0.03545 -0.02447 0.04787 1.07122 5 2 H 1S 0.55215 -0.24748 0.30578 0.70780 0.85079 6 3 H 1S 0.55284 -0.07118 -0.80686 -0.10585 -0.00633 7 4 C 1S 0.29858 0.33354 0.25686 -0.27026 0.00167 8 1PX -0.36355 0.19764 -0.34367 0.51604 0.02991 9 1PY -0.23969 -0.30616 -0.06791 0.18182 0.00613 10 1PZ 0.25180 0.62713 0.12903 0.07688 0.00068 11 5 H 1S -0.01269 -0.01419 -0.00704 0.02009 0.07760 12 6 C 1S -0.00276 -0.00240 -0.01311 -0.00892 -0.01654 13 1PX -0.00712 0.00218 -0.01880 -0.01478 -0.03888 14 1PY 0.00746 0.02563 0.01553 -0.00071 0.01698 15 1PZ -0.01582 -0.02081 -0.00118 -0.01491 -0.03444 16 7 H 1S 0.03982 0.05904 0.02680 -0.01999 0.00759 17 8 C 1S -0.03375 0.04153 -0.02940 0.01856 0.00452 18 1PX 0.04126 -0.22914 0.07170 -0.12774 -0.00080 19 1PY 0.02954 -0.07286 0.02699 -0.04491 -0.01640 20 1PZ 0.01850 -0.12805 0.04436 -0.11506 0.00243 21 9 H 1S 0.01343 -0.01327 0.00994 -0.00219 0.00060 22 10 H 1S 0.00453 -0.00091 0.01640 0.00242 0.04881 23 11 C 1S -0.00428 -0.00868 -0.00410 -0.01256 -0.00852 24 1PX -0.03243 0.00876 -0.00738 -0.01808 -0.05377 25 1PY -0.00099 -0.02250 0.01012 -0.01459 -0.00745 26 1PZ -0.01396 0.00305 -0.00280 -0.00976 -0.01919 27 12 H 1S 0.00897 -0.03447 0.01412 -0.02082 0.00585 28 13 H 1S 0.00884 -0.03351 0.01338 -0.01846 0.00254 29 14 C 1S 0.01374 -0.10914 0.04806 -0.06673 0.00531 30 1PX 0.13459 -0.40058 0.14844 -0.22228 0.02223 31 1PY -0.01916 0.08507 -0.01690 0.04951 0.00140 32 1PZ 0.04801 -0.17394 0.05766 -0.09429 0.01235 33 15 H 1S 0.00664 -0.01383 0.00268 -0.01073 0.00107 34 16 H 1S -0.00044 -0.02490 0.00034 -0.01252 0.00610 6 7 8 9 10 6 3 H 1S 0.86534 7 4 C 1S -0.01342 1.10054 8 1PX 0.01600 0.05288 1.00967 9 1PY 0.00255 -0.02886 -0.02689 0.99296 10 1PZ -0.00268 -0.03460 -0.00532 0.02302 1.05064 11 5 H 1S -0.01993 0.56718 0.42630 -0.37903 -0.56424 12 6 C 1S 0.04893 0.28488 0.01556 0.48758 0.03098 13 1PX 0.00325 0.01774 0.36993 0.01587 0.24259 14 1PY -0.06706 -0.48751 -0.01126 -0.64805 -0.01599 15 1PZ 0.00973 0.03091 0.24267 0.01701 0.31168 16 7 H 1S -0.01274 -0.01954 -0.00764 -0.01996 -0.01002 17 8 C 1S 0.01343 -0.00276 -0.00709 -0.00748 -0.01581 18 1PX -0.01318 -0.00244 0.00222 -0.02570 -0.02081 19 1PY -0.00998 0.01310 0.01875 0.01549 0.00110 20 1PZ -0.00217 -0.00891 -0.01478 0.00063 -0.01490 21 9 H 1S 0.00220 0.04893 0.00293 0.06706 0.00971 22 10 H 1S 0.00060 -0.01652 -0.03885 -0.01715 -0.03445 23 11 C 1S 0.00902 -0.00625 0.03942 -0.00573 0.02954 24 1PX -0.00540 -0.01328 0.21614 -0.02277 0.17245 25 1PY -0.01367 -0.00015 0.02981 -0.00577 0.02500 26 1PZ -0.00214 -0.00547 0.08617 -0.01091 0.06730 27 12 H 1S -0.00197 0.00203 -0.00868 0.00210 -0.00721 28 13 H 1S -0.00233 0.00161 -0.00249 -0.00099 -0.00105 29 14 C 1S -0.00497 -0.00180 0.02099 -0.00425 0.02364 30 1PX -0.00256 -0.00220 -0.00766 -0.00053 -0.01321 31 1PY -0.00108 0.00067 -0.02389 0.00595 -0.02096 32 1PZ -0.00026 0.00571 0.00277 -0.00784 0.00326 33 15 H 1S 0.00618 0.00072 0.02820 -0.00422 0.02074 34 16 H 1S 0.00682 0.00801 0.03165 -0.00789 0.03353 11 12 13 14 15 11 5 H 1S 0.86250 12 6 C 1S -0.01954 1.10056 13 1PX -0.00773 0.05276 1.00947 14 1PY 0.01993 0.02912 0.02700 0.99322 15 1PZ -0.01003 -0.03456 -0.00515 -0.02301 1.05076 16 7 H 1S -0.01510 0.56720 0.42473 0.38103 -0.56406 17 8 C 1S 0.03980 0.29853 -0.36483 0.23795 0.25154 18 1PX 0.05922 0.33482 0.19411 0.30737 0.62776 19 1PY -0.02652 -0.25532 0.34477 -0.06495 -0.12614 20 1PZ -0.01995 -0.27015 0.51679 -0.17937 0.07714 21 9 H 1S -0.01274 -0.01342 0.01603 -0.00247 -0.00264 22 10 H 1S 0.00759 0.00168 0.02995 -0.00599 0.00071 23 11 C 1S 0.00346 -0.00180 0.02100 0.00436 0.02368 24 1PX 0.00328 -0.00223 -0.00773 0.00045 -0.01330 25 1PY 0.00008 -0.00067 0.02385 0.00605 0.02094 26 1PZ 0.00160 0.00571 0.00271 0.00785 0.00325 27 12 H 1S 0.00248 0.00804 0.03161 0.00805 0.03359 28 13 H 1S 0.00309 0.00071 0.02831 0.00437 0.02088 29 14 C 1S 0.00421 -0.00625 0.03936 0.00590 0.02953 30 1PX 0.02535 -0.01328 0.21642 0.02381 0.17292 31 1PY -0.00138 0.00009 -0.02891 -0.00582 -0.02433 32 1PZ 0.00862 -0.00547 0.08627 0.01132 0.06747 33 15 H 1S 0.00669 0.00161 -0.00249 0.00098 -0.00105 34 16 H 1S 0.00014 0.00203 -0.00865 -0.00214 -0.00720 16 17 18 19 20 16 7 H 1S 0.86249 17 8 C 1S -0.01270 1.12393 18 1PX -0.01423 -0.03124 0.98508 19 1PY 0.00698 0.03042 0.00266 1.08812 20 1PZ 0.02009 0.03543 -0.02429 -0.04798 1.07120 21 9 H 1S -0.01992 0.55281 -0.07456 0.80660 -0.10571 22 10 H 1S 0.07758 0.55212 -0.24604 -0.30687 0.70784 23 11 C 1S 0.00422 0.01385 -0.10921 -0.04865 -0.06691 24 1PX 0.02533 0.13483 -0.39968 -0.15021 -0.22218 25 1PY 0.00148 0.01980 -0.08678 -0.01789 -0.05050 26 1PZ 0.00859 0.04809 -0.17361 -0.05838 -0.09423 27 12 H 1S 0.00014 -0.00046 -0.02488 -0.00044 -0.01252 28 13 H 1S 0.00668 0.00666 -0.01386 -0.00275 -0.01076 29 14 C 1S 0.00346 -0.00427 -0.00867 0.00407 -0.01254 30 1PX 0.00328 -0.03248 0.00858 0.00737 -0.01824 31 1PY -0.00006 0.00085 0.02249 0.01026 0.01453 32 1PZ 0.00160 -0.01397 0.00299 0.00281 -0.00982 33 15 H 1S 0.00308 0.00883 -0.03335 -0.01349 -0.01841 34 16 H 1S 0.00247 0.00900 -0.03440 -0.01428 -0.02083 21 22 23 24 25 21 9 H 1S 0.86536 22 10 H 1S -0.00633 0.85079 23 11 C 1S -0.00499 0.00532 1.11896 24 1PX -0.00258 0.02227 -0.01124 1.02286 25 1PY 0.00106 -0.00130 0.05834 -0.00967 1.02272 26 1PZ -0.00026 0.01237 -0.00604 -0.03898 -0.00827 27 12 H 1S 0.00680 0.00610 0.55466 -0.38473 0.39748 28 13 H 1S 0.00617 0.00106 0.55440 0.14276 0.39705 29 14 C 1S 0.00905 -0.00853 0.30560 0.07503 -0.49419 30 1PX -0.00548 -0.05395 0.07307 0.66144 0.05458 31 1PY 0.01369 0.00725 0.49444 -0.04910 -0.64641 32 1PZ -0.00214 -0.01926 0.03050 0.22433 0.02026 33 15 H 1S -0.00233 0.00253 -0.00745 -0.01686 0.01198 34 16 H 1S -0.00197 0.00585 -0.00972 -0.01905 0.01496 26 27 28 29 30 26 1PZ 1.11574 27 12 H 1S 0.59541 0.86256 28 13 H 1S -0.69517 -0.01057 0.85615 29 14 C 1S 0.03004 -0.00971 -0.00745 1.11898 30 1PX 0.22433 -0.01902 -0.01688 -0.01099 1.02284 31 1PY -0.01992 -0.01501 -0.01204 -0.05839 0.00965 32 1PZ 0.19327 -0.01898 0.00262 -0.00609 -0.03902 33 15 H 1S 0.00267 0.07693 -0.02618 0.55443 0.14491 34 16 H 1S -0.01895 -0.02608 0.07691 0.55471 -0.38289 31 32 33 34 31 1PY 1.02279 32 1PZ 0.00803 1.11575 33 15 H 1S -0.39595 -0.69535 0.85616 34 16 H 1S -0.39965 0.59509 -0.01056 0.86255 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12394 2 1PX 0.00000 0.98522 3 1PY 0.00000 0.00000 1.08812 4 1PZ 0.00000 0.00000 0.00000 1.07122 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85079 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 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 0.86534 7 4 C 1S 0.00000 1.10054 8 1PX 0.00000 0.00000 1.00967 9 1PY 0.00000 0.00000 0.00000 0.99296 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.05064 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 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 0.86250 12 6 C 1S 0.00000 1.10056 13 1PX 0.00000 0.00000 1.00947 14 1PY 0.00000 0.00000 0.00000 0.99322 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05076 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 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 7 H 1S 0.86249 17 8 C 1S 0.00000 1.12393 18 1PX 0.00000 0.00000 0.98508 19 1PY 0.00000 0.00000 0.00000 1.08812 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07120 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 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 9 H 1S 0.86536 22 10 H 1S 0.00000 0.85079 23 11 C 1S 0.00000 0.00000 1.11896 24 1PX 0.00000 0.00000 0.00000 1.02286 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02272 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 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 1PZ 1.11574 27 12 H 1S 0.00000 0.86256 28 13 H 1S 0.00000 0.00000 0.85615 29 14 C 1S 0.00000 0.00000 0.00000 1.11898 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02284 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 1.02279 32 1PZ 0.00000 1.11575 33 15 H 1S 0.00000 0.00000 0.85616 34 16 H 1S 0.00000 0.00000 0.00000 0.86255 Gross orbital populations: 1 1 1 C 1S 1.12394 2 1PX 0.98522 3 1PY 1.08812 4 1PZ 1.07122 5 2 H 1S 0.85079 6 3 H 1S 0.86534 7 4 C 1S 1.10054 8 1PX 1.00967 9 1PY 0.99296 10 1PZ 1.05064 11 5 H 1S 0.86250 12 6 C 1S 1.10056 13 1PX 1.00947 14 1PY 0.99322 15 1PZ 1.05076 16 7 H 1S 0.86249 17 8 C 1S 1.12393 18 1PX 0.98508 19 1PY 1.08812 20 1PZ 1.07120 21 9 H 1S 0.86536 22 10 H 1S 0.85079 23 11 C 1S 1.11896 24 1PX 1.02286 25 1PY 1.02272 26 1PZ 1.11574 27 12 H 1S 0.86256 28 13 H 1S 0.85615 29 14 C 1S 1.11898 30 1PX 1.02284 31 1PY 1.02279 32 1PZ 1.11575 33 15 H 1S 0.85616 34 16 H 1S 0.86255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268497 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850794 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865339 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153813 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862504 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.154009 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862495 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268338 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865356 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850793 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280281 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862557 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 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856152 0.000000 0.000000 0.000000 14 C 0.000000 4.280361 0.000000 0.000000 15 H 0.000000 0.000000 0.856162 0.000000 16 H 0.000000 0.000000 0.000000 0.862550 Mulliken charges: 1 1 C -0.268497 2 H 0.149206 3 H 0.134661 4 C -0.153813 5 H 0.137496 6 C -0.154009 7 H 0.137505 8 C -0.268338 9 H 0.134644 10 H 0.149207 11 C -0.280281 12 H 0.137443 13 H 0.143848 14 C -0.280361 15 H 0.143838 16 H 0.137450 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015371 4 C -0.016317 6 C -0.016504 8 C 0.015513 11 C 0.001010 14 C 0.000927 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5336 Y= -0.0006 Z= 0.1472 Tot= 0.5535 N-N= 1.440508031119D+02 E-N=-2.461511189312D+02 KE=-2.102733176849D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057703 -1.075253 2 O -0.952703 -0.971458 3 O -0.926250 -0.941298 4 O -0.805954 -0.818314 5 O -0.751865 -0.777573 6 O -0.656470 -0.680186 7 O -0.619269 -0.613101 8 O -0.588262 -0.586478 9 O -0.530465 -0.499577 10 O -0.512346 -0.489817 11 O -0.501739 -0.505152 12 O -0.462336 -0.453855 13 O -0.461048 -0.480586 14 O -0.440194 -0.447702 15 O -0.429225 -0.457693 16 O -0.327582 -0.360893 17 O -0.325307 -0.354729 18 V 0.017373 -0.260035 19 V 0.030649 -0.254572 20 V 0.098298 -0.218309 21 V 0.184948 -0.168061 22 V 0.193677 -0.188166 23 V 0.209696 -0.151717 24 V 0.210073 -0.237072 25 V 0.216295 -0.211558 26 V 0.218254 -0.178809 27 V 0.224922 -0.243777 28 V 0.229018 -0.244552 29 V 0.234956 -0.245821 30 V 0.238254 -0.189004 31 V 0.239738 -0.207077 32 V 0.244436 -0.201773 33 V 0.244610 -0.228598 34 V 0.249282 -0.209630 Total kinetic energy from orbitals=-2.102733176849D+01 1|1| IMPERIAL COLLEGE-CHWS-278|FTS|RPM6|ZDO|C6H10|AC4515|07-Feb-2018|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=u ltrafine pop=full gfprint||Title Card Required||0,1|C,0.4093284307,-1. 4038524905,0.5060556156|H,0.0942409977,-1.0399198942,1.4790413159|H,0. 3126386478,-2.4759284291,0.3971017736|C,1.2723308885,-0.6840447864,-0. 2942612799|H,1.8616357429,-1.1909112297,-1.0579441748|C,1.2484136054,0 .7268771478,-0.2934576572|H,1.8204615165,1.2543378342,-1.05629704|C,0. 3610908568,1.4160855058,0.5073332659|H,0.2286346475,2.4845031965,0.399 7251801|H,0.0586088741,1.0406635409,1.479976594|C,-1.4671648616,0.6665 020368,-0.2433406484|H,-1.998649434,1.2129467614,0.5257352548|H,-1.320 3459552,1.2220831795,-1.1617345094|C,-1.4439889618,-0.7150019497,-0.24 46154953|H,-1.2779179761,-1.2637322717,-1.1638028819|H,-1.9565907492,- 1.2805494416,0.5233953072||Version=EM64W-G09RevD.01|State=1-A|HF=0.112 8603|RMSD=5.605e-009|RMSF=6.908e-005|Dipole=-0.2094825,-0.0033426,0.05 93832|PG=C01 [X(C6H10)]||@ There ain't no surer way to find out whether you like people or hate them than to travel with them. -- Mark Twain Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 16:28:26 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: "H:\3rd year\Transition States\Ex 1\TS-PM6-2nd.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.4093284307,-1.4038524905,0.5060556156 H,0,0.0942409977,-1.0399198942,1.4790413159 H,0,0.3126386478,-2.4759284291,0.3971017736 C,0,1.2723308885,-0.6840447864,-0.2942612799 H,0,1.8616357429,-1.1909112297,-1.0579441748 C,0,1.2484136054,0.7268771478,-0.2934576572 H,0,1.8204615165,1.2543378342,-1.05629704 C,0,0.3610908568,1.4160855058,0.5073332659 H,0,0.2286346475,2.4845031965,0.3997251801 H,0,0.0586088741,1.0406635409,1.479976594 C,0,-1.4671648616,0.6665020368,-0.2433406484 H,0,-1.998649434,1.2129467614,0.5257352548 H,0,-1.3203459552,1.2220831795,-1.1617345094 C,0,-1.4439889618,-0.7150019497,-0.2446154953 H,0,-1.2779179761,-1.2637322717,-1.1638028819 H,0,-1.9565907492,-1.2805494416,0.5233953072 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0819 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3796 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1149 calculate D2E/DX2 analytically ! ! R5 R(2,14) 2.333 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.4111 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0897 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.3797 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.082 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0856 calculate D2E/DX2 analytically ! ! R12 R(8,11) 2.1137 calculate D2E/DX2 analytically ! ! R13 R(10,11) 2.3319 calculate D2E/DX2 analytically ! ! R14 R(10,12) 2.2743 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0828 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0834 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3817 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3608 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.7752 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.9621 calculate D2E/DX2 analytically ! ! A4 A(3,1,14) 102.0455 calculate D2E/DX2 analytically ! ! A5 A(4,1,14) 99.9229 calculate D2E/DX2 analytically ! ! A6 A(1,4,5) 120.1423 calculate D2E/DX2 analytically ! ! A7 A(1,4,6) 120.7124 calculate D2E/DX2 analytically ! ! A8 A(5,4,6) 118.3365 calculate D2E/DX2 analytically ! ! A9 A(4,6,7) 118.3392 calculate D2E/DX2 analytically ! ! A10 A(4,6,8) 120.7097 calculate D2E/DX2 analytically ! ! A11 A(7,6,8) 120.1418 calculate D2E/DX2 analytically ! ! A12 A(6,8,9) 120.9496 calculate D2E/DX2 analytically ! ! A13 A(6,8,10) 121.7673 calculate D2E/DX2 analytically ! ! A14 A(6,8,11) 99.9617 calculate D2E/DX2 analytically ! ! A15 A(9,8,10) 113.3594 calculate D2E/DX2 analytically ! ! A16 A(9,8,11) 102.0624 calculate D2E/DX2 analytically ! ! A17 A(8,10,12) 81.3686 calculate D2E/DX2 analytically ! ! A18 A(8,11,12) 89.6185 calculate D2E/DX2 analytically ! ! A19 A(8,11,13) 90.1135 calculate D2E/DX2 analytically ! ! A20 A(8,11,14) 109.9009 calculate D2E/DX2 analytically ! ! A21 A(10,11,13) 117.0987 calculate D2E/DX2 analytically ! ! A22 A(10,11,14) 98.6349 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.1928 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 120.8942 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 120.644 calculate D2E/DX2 analytically ! ! A26 A(1,14,11) 109.8792 calculate D2E/DX2 analytically ! ! A27 A(1,14,15) 90.1058 calculate D2E/DX2 analytically ! ! A28 A(1,14,16) 89.5975 calculate D2E/DX2 analytically ! ! A29 A(2,14,11) 98.6055 calculate D2E/DX2 analytically ! ! A30 A(2,14,15) 117.082 calculate D2E/DX2 analytically ! ! A31 A(2,14,16) 73.4625 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 120.651 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 120.9062 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.1943 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 156.9839 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -33.4855 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.6978 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 170.2284 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) -109.9131 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) 59.6175 calculate D2E/DX2 analytically ! ! D7 D(3,1,14,11) -176.9309 calculate D2E/DX2 analytically ! ! D8 D(3,1,14,15) -54.0578 calculate D2E/DX2 analytically ! ! D9 D(3,1,14,16) 60.1364 calculate D2E/DX2 analytically ! ! D10 D(4,1,14,11) -52.0849 calculate D2E/DX2 analytically ! ! D11 D(4,1,14,15) 70.7882 calculate D2E/DX2 analytically ! ! D12 D(4,1,14,16) -175.0176 calculate D2E/DX2 analytically ! ! D13 D(1,4,6,7) -169.738 calculate D2E/DX2 analytically ! ! D14 D(1,4,6,8) -0.0259 calculate D2E/DX2 analytically ! ! D15 D(5,4,6,7) -0.0223 calculate D2E/DX2 analytically ! ! D16 D(5,4,6,8) 169.6898 calculate D2E/DX2 analytically ! ! D17 D(4,6,8,9) -170.2581 calculate D2E/DX2 analytically ! ! D18 D(4,6,8,10) 33.5193 calculate D2E/DX2 analytically ! ! D19 D(4,6,8,11) -59.6041 calculate D2E/DX2 analytically ! ! D20 D(7,6,8,9) -0.7308 calculate D2E/DX2 analytically ! ! D21 D(7,6,8,10) -156.9534 calculate D2E/DX2 analytically ! ! D22 D(7,6,8,11) 109.9232 calculate D2E/DX2 analytically ! ! D23 D(6,8,10,12) -122.778 calculate D2E/DX2 analytically ! ! D24 D(9,8,10,12) 79.3484 calculate D2E/DX2 analytically ! ! D25 D(6,8,11,12) 174.9729 calculate D2E/DX2 analytically ! ! D26 D(6,8,11,13) -70.8345 calculate D2E/DX2 analytically ! ! D27 D(6,8,11,14) 52.0394 calculate D2E/DX2 analytically ! ! D28 D(9,8,11,12) -60.1738 calculate D2E/DX2 analytically ! ! D29 D(9,8,11,13) 54.0188 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,14) 176.8928 calculate D2E/DX2 analytically ! ! D31 D(8,10,11,12) -123.3961 calculate D2E/DX2 analytically ! ! D32 D(8,11,14,1) 0.0252 calculate D2E/DX2 analytically ! ! D33 D(8,11,14,2) 26.1936 calculate D2E/DX2 analytically ! ! D34 D(8,11,14,15) -102.4817 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,16) 102.0158 calculate D2E/DX2 analytically ! ! D36 D(10,11,14,1) -26.1657 calculate D2E/DX2 analytically ! ! D37 D(10,11,14,2) 0.0027 calculate D2E/DX2 analytically ! ! D38 D(10,11,14,15) -128.6726 calculate D2E/DX2 analytically ! ! D39 D(10,11,14,16) 75.8249 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,1) -102.0009 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,2) -75.8325 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) 155.4922 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) -0.0103 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,1) 102.5533 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,2) 128.7217 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) 0.0463 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) -155.4561 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 0.409328 -1.403852 0.506056 2 1 0 0.094241 -1.039920 1.479041 3 1 0 0.312639 -2.475928 0.397102 4 6 0 1.272331 -0.684045 -0.294261 5 1 0 1.861636 -1.190911 -1.057944 6 6 0 1.248414 0.726877 -0.293458 7 1 0 1.820462 1.254338 -1.056297 8 6 0 0.361091 1.416086 0.507333 9 1 0 0.228635 2.484503 0.399725 10 1 0 0.058609 1.040664 1.479977 11 6 0 -1.467165 0.666502 -0.243341 12 1 0 -1.998649 1.212947 0.525735 13 1 0 -1.320346 1.222083 -1.161735 14 6 0 -1.443989 -0.715002 -0.244615 15 1 0 -1.277918 -1.263732 -1.163803 16 1 0 -1.956591 -1.280549 0.523395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085554 0.000000 3 H 1.081927 1.811191 0.000000 4 C 1.379639 2.158505 2.147054 0.000000 5 H 2.144909 3.095606 2.483510 1.089681 0.000000 6 C 2.425550 2.755982 3.407420 1.411125 2.153693 7 H 3.390902 3.830326 4.277942 2.153711 2.445596 8 C 2.820351 2.654692 3.893876 2.425584 3.390894 9 H 3.894004 3.688434 4.961144 3.407435 4.277869 10 H 2.654653 2.080889 3.688302 2.756022 3.830388 11 C 2.892955 2.883828 3.667797 3.054735 3.898009 12 H 3.556175 3.219377 4.355043 3.869145 4.815431 13 H 3.559331 3.753853 4.332655 3.332838 3.994787 14 C 2.114901 2.332963 2.568736 2.716950 3.437317 15 H 2.377995 2.986225 2.536871 2.756068 3.142182 16 H 2.369194 2.275318 2.567934 3.383831 4.133706 6 7 8 9 10 6 C 0.000000 7 H 1.089669 0.000000 8 C 1.379716 2.144963 0.000000 9 H 2.147021 2.483389 1.081961 0.000000 10 H 2.158510 3.095556 1.085575 1.811222 0.000000 11 C 2.716712 3.437286 2.113742 2.567956 2.331910 12 H 3.383897 4.134023 2.368539 2.567787 2.274328 13 H 2.756385 3.142742 2.377110 2.535981 2.985476 14 C 3.054576 3.897918 2.892278 3.667380 2.883467 15 H 3.332023 3.994019 3.558155 4.331696 3.753147 16 H 3.868987 4.815309 3.555805 4.355012 3.219333 11 12 13 14 15 11 C 0.000000 12 H 1.082846 0.000000 13 H 1.083362 1.818717 0.000000 14 C 1.381699 2.148971 2.146787 0.000000 15 H 2.146828 3.083493 2.486178 1.083324 0.000000 16 H 2.149054 2.493852 3.083446 1.082795 1.818658 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.382893 -1.409480 0.509651 2 1 0 0.066391 -1.040463 1.480260 3 1 0 0.271238 -2.480077 0.400462 4 6 0 1.261940 -0.702826 -0.284906 5 1 0 1.849062 -1.218679 -1.044241 6 6 0 1.258734 0.708295 -0.284847 7 1 0 1.843780 1.226912 -1.043883 8 6 0 0.376051 1.410863 0.509436 9 1 0 0.260050 2.481054 0.400466 10 1 0 0.061302 1.040419 1.480094 11 6 0 -1.457722 0.687810 -0.253699 12 1 0 -1.986488 1.242391 0.511417 13 1 0 -1.296349 1.240706 -1.171271 14 6 0 -1.454822 -0.693886 -0.254246 15 1 0 -1.290406 -1.245465 -1.172025 16 1 0 -1.981025 -1.251455 0.510392 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3997476 3.8667055 2.4558444 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.723562098403 -2.663530533152 0.963100203462 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 0.125461168975 -1.966190471060 2.797285483417 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 0.512565382325 -4.686665570095 0.756764279058 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 2.384721483373 -1.328149263821 -0.538393630551 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 3.494220774389 -2.302969274822 -1.973328767174 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 2.378662497473 1.338483385888 -0.538283293800 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 3.484239078801 2.318527039178 -1.972653178901 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 0.710634131295 2.666144437560 0.962694196869 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 0.491422874495 4.688513232808 0.756771725383 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 0.115843740448 1.966107589489 2.796971413760 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 -2.754695484285 1.299772686603 -0.479422245999 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 -3.753917920699 2.347778225957 0.966437501943 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 H13 Shell 13 S 6 bf 28 - 28 -2.449744995355 2.344594399767 -2.213382138826 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 -2.749214969838 -1.311253986990 -0.480455615629 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 -2.438514222529 -2.353588191040 -2.214805760186 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 -3.743594419367 -2.364907336709 0.964501755411 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 144.0508031119 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: "H:\3rd year\Transition States\Ex 1\TS-PM6-2nd.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) = 0.112860278697 A.U. after 2 cycles NFock= 1 Conv=0.38D-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=4.88D-03 Max=3.24D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.37D-04 Max=8.87D-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=1.11D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.47D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.54D-07 Max=2.09D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=5.53D-08 Max=7.63D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.57D-08 Max=1.76D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.54D-09 Max=1.25D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 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 -- -1.05770 -0.95270 -0.92625 -0.80595 -0.75186 Alpha occ. eigenvalues -- -0.65647 -0.61927 -0.58826 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50174 -0.46234 -0.46105 -0.44019 -0.42923 Alpha occ. eigenvalues -- -0.32758 -0.32531 Alpha virt. eigenvalues -- 0.01737 0.03065 0.09830 0.18495 0.19368 Alpha virt. eigenvalues -- 0.20970 0.21007 0.21630 0.21825 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23496 0.23825 0.23974 0.24444 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05770 -0.95270 -0.92625 -0.80595 -0.75186 1 1 C 1S 0.34930 -0.08998 -0.47048 0.36875 0.04107 2 1PX 0.04125 -0.11781 -0.05591 -0.05824 0.16479 3 1PY 0.09855 -0.04011 0.01102 -0.08511 0.02351 4 1PZ -0.05784 0.03557 0.05754 0.12098 -0.05082 5 2 H 1S 0.16148 -0.00799 -0.17524 0.23629 -0.03417 6 3 H 1S 0.12142 -0.01658 -0.22677 0.21654 -0.00754 7 4 C 1S 0.42069 -0.30446 -0.28752 -0.26948 0.18344 8 1PX -0.08937 -0.01554 0.08270 -0.14945 0.01641 9 1PY 0.06829 -0.06923 0.20490 -0.20438 -0.12101 10 1PZ 0.05897 -0.01170 -0.06467 0.17738 0.00853 11 5 H 1S 0.13869 -0.12381 -0.13504 -0.18299 0.11929 12 6 C 1S 0.42071 -0.30376 0.28812 -0.26973 -0.18314 13 1PX -0.08910 -0.01607 -0.08361 -0.15039 -0.01558 14 1PY -0.06868 0.06966 0.20437 0.20352 -0.12139 15 1PZ 0.05896 -0.01152 0.06466 0.17732 -0.00886 16 7 H 1S 0.13869 -0.12350 0.13530 -0.18312 -0.11903 17 8 C 1S 0.34945 -0.08870 0.47067 0.36854 -0.04157 18 1PX 0.04167 -0.11799 0.05615 -0.05877 -0.16501 19 1PY -0.09835 0.03955 0.01125 0.08485 0.02268 20 1PZ -0.05781 0.03539 -0.05754 0.12105 0.05061 21 9 H 1S 0.12149 -0.01600 0.22683 0.21646 0.00724 22 10 H 1S 0.16157 -0.00748 0.17526 0.23626 0.03386 23 11 C 1S 0.27718 0.50627 0.11870 -0.12776 0.40896 24 1PX 0.04608 -0.04458 0.03276 0.05728 -0.03767 25 1PY -0.06275 -0.14399 0.08550 0.08350 0.27828 26 1PZ 0.01256 -0.00515 0.01099 0.06230 -0.00312 27 12 H 1S 0.11328 0.21077 0.07906 -0.01884 0.28966 28 13 H 1S 0.11894 0.19673 0.08180 -0.05929 0.27192 29 14 C 1S 0.27706 0.50595 -0.12010 -0.12833 -0.40891 30 1PX 0.04578 -0.04523 -0.03290 0.05760 0.03632 31 1PY 0.06301 0.14402 0.08490 -0.08290 0.27853 32 1PZ 0.01260 -0.00506 -0.01090 0.06221 0.00325 33 15 H 1S 0.11889 0.19650 -0.08234 -0.05965 -0.27191 34 16 H 1S 0.11321 0.21055 -0.07966 -0.01921 -0.28969 6 7 8 9 10 O O O O O Eigenvalues -- -0.65647 -0.61927 -0.58826 -0.53047 -0.51235 1 1 C 1S 0.23977 0.06010 -0.00925 -0.00422 0.02868 2 1PX -0.14967 0.01624 -0.08306 -0.24072 -0.01013 3 1PY -0.11952 -0.34612 -0.09905 -0.04860 -0.04982 4 1PZ 0.25302 -0.15543 0.15871 0.30672 0.14784 5 2 H 1S 0.24396 -0.14802 0.10459 0.23681 0.10519 6 3 H 1S 0.18739 0.26310 0.05780 0.03518 0.03440 7 4 C 1S -0.28052 0.00138 0.02503 -0.01981 -0.01986 8 1PX -0.07077 0.13084 0.20759 0.18573 0.14072 9 1PY 0.16645 -0.29691 0.03853 0.28661 -0.05479 10 1PZ 0.11742 -0.23167 -0.13246 -0.15985 -0.07146 11 5 H 1S -0.25955 0.24389 0.13835 0.04709 0.10256 12 6 C 1S 0.28058 0.00135 0.02512 -0.01987 -0.01977 13 1PX 0.07013 0.12951 0.20787 0.18705 0.14004 14 1PY 0.16672 0.29750 -0.03753 -0.28577 0.05538 15 1PZ -0.11743 -0.23161 -0.13243 -0.15981 -0.07077 16 7 H 1S 0.25960 0.24386 0.13844 0.04702 0.10209 17 8 C 1S -0.23980 0.06010 -0.00928 -0.00422 0.02889 18 1PX 0.15016 0.01471 -0.08347 -0.24105 -0.01009 19 1PY -0.11881 0.34624 0.09857 0.04760 0.04844 20 1PZ -0.25298 -0.15543 0.15887 0.30654 0.14825 21 9 H 1S -0.18736 0.26314 0.05769 0.03524 0.03351 22 10 H 1S -0.24395 -0.14805 0.10470 0.23670 0.10577 23 11 C 1S 0.14393 0.01031 -0.00309 -0.02082 0.02206 24 1PX -0.03219 -0.00585 -0.20009 0.10926 0.11724 25 1PY 0.09354 0.09583 0.04418 0.19157 -0.56092 26 1PZ -0.04982 -0.13643 0.42622 -0.22202 -0.03007 27 12 H 1S 0.07766 -0.02125 0.28216 -0.07443 -0.25517 28 13 H 1S 0.12485 0.11926 -0.24201 0.19886 -0.17005 29 14 C 1S -0.14384 0.01036 -0.00305 -0.02074 0.02206 30 1PX 0.03162 -0.00542 -0.19994 0.11011 0.11482 31 1PY 0.09390 -0.09576 -0.04538 -0.19098 0.56142 32 1PZ 0.04972 -0.13640 0.42611 -0.22232 -0.02992 33 15 H 1S -0.12482 0.11921 -0.24196 0.19903 -0.16983 34 16 H 1S -0.07774 -0.02116 0.28213 -0.07443 -0.25535 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46234 -0.46105 -0.44019 -0.42923 1 1 C 1S 0.05075 -0.00659 -0.05275 0.00576 0.01048 2 1PX 0.08675 0.31368 -0.11143 0.07458 0.10580 3 1PY 0.48477 0.04609 0.01138 -0.32989 -0.05635 4 1PZ 0.11811 0.22381 0.29649 -0.03810 -0.23672 5 2 H 1S 0.18684 0.08935 0.20118 -0.15886 -0.18434 6 3 H 1S -0.34735 -0.08394 -0.05440 0.26990 0.06235 7 4 C 1S 0.06368 0.02263 0.06580 0.04692 -0.02034 8 1PX -0.14233 0.28315 0.25347 0.04098 -0.14713 9 1PY 0.00353 -0.18364 -0.02611 0.38731 -0.00595 10 1PZ 0.20152 0.27774 -0.20455 0.19825 0.13724 11 5 H 1S -0.12679 0.05219 0.27302 -0.22271 -0.16166 12 6 C 1S -0.06370 0.02378 -0.06541 0.04699 0.02024 13 1PX 0.14326 0.28597 -0.24897 0.04311 0.14720 14 1PY 0.00457 0.18531 -0.02473 -0.38714 -0.00479 15 1PZ -0.20114 0.27498 0.20887 0.19802 -0.13761 16 7 H 1S 0.12709 0.05626 -0.27232 -0.22234 0.16202 17 8 C 1S -0.05067 -0.00737 0.05269 0.00573 -0.01047 18 1PX -0.08840 0.31232 0.11637 0.07310 -0.10596 19 1PY 0.48452 -0.04561 0.01138 0.33008 -0.05741 20 1PZ -0.11733 0.22892 -0.29286 -0.03724 0.23680 21 9 H 1S 0.34738 -0.08527 0.05325 0.26973 -0.06279 22 10 H 1S -0.18644 0.09296 -0.19976 -0.15828 0.18468 23 11 C 1S -0.02234 0.00998 0.00118 0.00352 -0.00035 24 1PX 0.00015 -0.30466 0.11643 -0.16782 0.15860 25 1PY -0.00434 0.03313 0.00238 -0.10917 -0.00045 26 1PZ -0.04563 -0.18734 -0.27126 -0.04920 -0.37589 27 12 H 1S -0.03532 0.02660 -0.20515 -0.00901 -0.28250 28 13 H 1S 0.02426 0.09010 0.20037 -0.03129 0.27949 29 14 C 1S 0.02245 0.01000 -0.00104 0.00356 0.00033 30 1PX -0.00042 -0.30247 -0.12160 -0.16832 -0.15815 31 1PY -0.00275 -0.03431 0.00131 0.10849 -0.00149 32 1PZ 0.04537 -0.19154 0.26833 -0.04867 0.37590 33 15 H 1S -0.02469 0.09305 -0.19909 -0.03167 -0.27945 34 16 H 1S 0.03471 0.02331 0.20560 -0.00875 0.28236 16 17 18 19 20 O O V V V Eigenvalues -- -0.32758 -0.32531 0.01737 0.03065 0.09830 1 1 C 1S -0.05872 -0.04277 -0.08134 0.01787 0.04917 2 1PX 0.46923 0.02181 0.48010 0.03227 -0.34793 3 1PY -0.16031 -0.03356 -0.14387 0.00587 0.09752 4 1PZ 0.26309 -0.05006 0.28359 0.02273 -0.17980 5 2 H 1S -0.00943 -0.09677 0.01167 0.07279 -0.01732 6 3 H 1S 0.04161 0.00753 0.00702 0.00186 0.02136 7 4 C 1S -0.00026 0.00643 -0.00424 -0.01685 0.05377 8 1PX 0.21633 0.33592 -0.22755 -0.34479 0.30358 9 1PY -0.03541 -0.02019 0.04686 0.00879 -0.00220 10 1PZ 0.26252 0.28927 -0.20779 -0.29351 0.29835 11 5 H 1S -0.05399 -0.00506 -0.03361 0.01091 -0.00111 12 6 C 1S 0.00065 0.00642 -0.00431 0.01685 -0.05380 13 1PX -0.19635 0.34759 -0.22995 0.34268 -0.30352 14 1PY -0.03518 0.02376 -0.04798 0.00993 -0.00360 15 1PZ -0.24543 0.30409 -0.21013 0.29185 -0.29863 16 7 H 1S 0.05351 -0.00822 -0.03350 -0.01117 0.00099 17 8 C 1S 0.05633 -0.04611 -0.08135 -0.01863 -0.04936 18 1PX -0.46615 0.04837 0.47932 -0.02800 0.34802 19 1PY -0.16002 0.04283 0.14581 0.00708 0.09914 20 1PZ -0.26554 -0.03514 0.28372 -0.02016 0.18008 21 9 H 1S -0.04109 0.00984 0.00713 -0.00184 -0.02132 22 10 H 1S 0.00376 -0.09734 0.01230 -0.07282 0.01730 23 11 C 1S -0.02332 0.07595 0.04515 0.07048 0.05866 24 1PX 0.23176 0.47047 0.21192 0.48780 0.34867 25 1PY -0.01934 0.10167 0.04232 0.07158 0.05720 26 1PZ 0.11407 0.18228 0.08986 0.19707 0.14637 27 12 H 1S -0.05202 0.01156 0.04880 -0.04289 0.00084 28 13 H 1S -0.07505 0.02564 0.04296 -0.03119 -0.00198 29 14 C 1S 0.02763 0.07436 0.04571 -0.06993 -0.05848 30 1PX -0.20456 0.48351 0.21677 -0.48629 -0.34849 31 1PY -0.02591 -0.09842 -0.04208 0.06918 0.05567 32 1PZ -0.10355 0.18864 0.09184 -0.19638 -0.14631 33 15 H 1S 0.07624 0.02130 0.04255 0.03145 0.00202 34 16 H 1S 0.05257 0.00863 0.04840 0.04330 -0.00071 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19368 0.20970 0.21007 0.21630 1 1 C 1S 0.03942 -0.14387 -0.02894 -0.01897 0.14487 2 1PX 0.12943 -0.22001 -0.00095 -0.00916 0.10831 3 1PY 0.22606 -0.08977 0.00210 -0.03994 0.40417 4 1PZ -0.02667 0.31180 -0.00542 -0.01827 0.08029 5 2 H 1S -0.07533 -0.20595 0.01928 0.03873 -0.28602 6 3 H 1S 0.24695 0.04544 0.02656 -0.02795 0.29862 7 4 C 1S 0.14349 0.07180 -0.00643 0.02404 -0.24134 8 1PX 0.05564 -0.29642 0.00677 -0.00116 0.07171 9 1PY 0.56927 -0.06321 -0.03694 -0.01758 0.15094 10 1PZ -0.04710 0.29522 0.00621 0.00470 -0.06952 11 5 H 1S 0.11094 0.31084 -0.01445 -0.02082 0.16584 12 6 C 1S -0.14332 0.07220 0.00618 0.02410 -0.24255 13 1PX -0.05866 -0.29697 -0.00655 -0.00127 0.07320 14 1PY 0.56913 0.06110 -0.03718 0.01686 -0.15031 15 1PZ 0.04750 0.29501 -0.00637 0.00457 -0.07005 16 7 H 1S -0.11061 0.31090 0.01459 -0.02057 0.16592 17 8 C 1S -0.03959 -0.14393 0.02943 -0.01841 0.14548 18 1PX -0.13074 -0.22043 0.00108 -0.00929 0.11075 19 1PY 0.22575 0.08851 0.00177 0.03999 -0.40404 20 1PZ 0.02707 0.31193 0.00573 -0.01831 0.07945 21 9 H 1S -0.24703 0.04582 -0.02656 -0.02850 0.29838 22 10 H 1S 0.07510 -0.20614 -0.01989 0.03852 -0.28563 23 11 C 1S -0.01087 0.00312 -0.20472 -0.02676 0.01617 24 1PX -0.00032 0.01141 -0.07120 0.17144 0.00032 25 1PY 0.02361 0.00195 0.62757 -0.01534 0.01641 26 1PZ -0.00050 -0.00450 -0.02233 -0.39980 -0.04771 27 12 H 1S -0.00911 0.00529 -0.16927 0.41115 0.02788 28 13 H 1S -0.00332 -0.00747 -0.16367 -0.36727 -0.06341 29 14 C 1S 0.01089 0.00311 0.20541 -0.02311 0.01615 30 1PX 0.00023 0.01141 0.06543 0.17254 0.00060 31 1PY 0.02361 -0.00179 0.62729 0.02728 -0.01594 32 1PZ 0.00052 -0.00451 0.02975 -0.39891 -0.04766 33 15 H 1S 0.00329 -0.00744 0.16979 -0.36416 -0.06315 34 16 H 1S 0.00908 0.00536 0.16185 0.41369 0.02810 26 27 28 29 30 V V V V V Eigenvalues -- 0.21825 0.22492 0.22902 0.23496 0.23825 1 1 C 1S -0.21334 0.16709 0.39961 -0.00859 -0.18666 2 1PX -0.23211 -0.01912 -0.04555 -0.01077 0.05040 3 1PY -0.03965 0.11596 -0.14225 0.01548 0.36991 4 1PZ 0.34161 0.15044 0.14483 -0.01123 0.00750 5 2 H 1S -0.20163 -0.31361 -0.32142 -0.00288 0.02504 6 3 H 1S 0.14814 0.00139 -0.38390 0.00043 0.43430 7 4 C 1S 0.35189 -0.34103 -0.00682 -0.07377 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-0.07837 -0.40802 0.02344 28 13 H 1S -0.00424 0.03610 -0.10386 -0.25302 -0.01878 29 14 C 1S -0.00708 0.08899 0.09913 -0.47046 -0.02698 30 1PX 0.01916 -0.03866 -0.02238 0.13217 -0.00490 31 1PY -0.00744 0.02384 -0.06838 -0.03111 -0.04020 32 1PZ 0.00293 0.01467 -0.01961 -0.06272 0.02930 33 15 H 1S 0.00461 -0.03579 -0.10367 0.25236 0.01915 34 16 H 1S 0.00300 -0.07174 -0.07833 0.40763 -0.02321 31 32 33 34 V V V V Eigenvalues -- 0.23974 0.24444 0.24461 0.24928 1 1 C 1S 0.09267 0.00249 0.10181 -0.31185 2 1PX 0.12696 0.00397 -0.04636 0.02366 3 1PY -0.14326 0.02460 0.01076 -0.08950 4 1PZ -0.22894 0.01118 0.05683 -0.17357 5 2 H 1S 0.17210 -0.01765 -0.12825 0.38440 6 3 H 1S -0.19966 0.02362 -0.06213 0.10433 7 4 C 1S -0.29805 -0.01250 0.01780 -0.06272 8 1PX -0.06851 0.01084 0.03840 -0.19816 9 1PY 0.24371 -0.02392 -0.01456 0.05150 10 1PZ 0.12830 -0.01432 -0.02846 0.26141 11 5 H 1S 0.39642 -0.01153 -0.05120 0.28379 12 6 C 1S -0.29850 0.01292 0.01755 0.06283 13 1PX -0.06741 -0.00965 0.03876 0.19795 14 1PY -0.24324 -0.02361 0.01551 0.05252 15 1PZ 0.12810 0.01350 -0.02902 -0.26131 16 7 H 1S 0.39634 0.01016 -0.05177 -0.28387 17 8 C 1S 0.09233 0.00047 0.10196 0.31153 18 1PX 0.12641 -0.00535 -0.04623 -0.02319 19 1PY 0.14287 0.02428 -0.01175 -0.08960 20 1PZ -0.22851 -0.00963 0.05725 0.17352 21 9 H 1S -0.19856 -0.02545 -0.06139 -0.10412 22 10 H 1S 0.17170 0.01402 -0.12892 -0.38413 23 11 C 1S -0.04497 -0.11288 -0.35727 -0.06472 24 1PX 0.00382 -0.16282 0.05518 -0.01027 25 1PY -0.03324 0.00100 -0.27267 -0.01616 26 1PZ 0.00753 0.45170 0.04123 -0.00133 27 12 H 1S 0.04070 -0.26603 0.33467 0.05604 28 13 H 1S 0.04562 0.43149 0.36798 0.05646 29 14 C 1S -0.04542 0.10294 -0.36093 0.06480 30 1PX 0.00377 0.16449 0.04956 0.01033 31 1PY 0.03336 0.00960 0.27302 -0.01618 32 1PZ 0.00747 -0.45062 0.05377 0.00131 33 15 H 1S 0.04592 -0.42143 0.38028 -0.05656 34 16 H 1S 0.04115 0.27548 0.32796 -0.05611 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12394 2 1PX -0.03110 0.98522 3 1PY -0.03056 -0.00315 1.08812 4 1PZ 0.03545 -0.02447 0.04787 1.07122 5 2 H 1S 0.55215 -0.24748 0.30578 0.70780 0.85079 6 3 H 1S 0.55284 -0.07118 -0.80686 -0.10585 -0.00633 7 4 C 1S 0.29858 0.33354 0.25686 -0.27026 0.00167 8 1PX -0.36355 0.19764 -0.34367 0.51604 0.02991 9 1PY -0.23969 -0.30616 -0.06791 0.18182 0.00613 10 1PZ 0.25180 0.62713 0.12903 0.07688 0.00068 11 5 H 1S -0.01269 -0.01419 -0.00704 0.02009 0.07760 12 6 C 1S -0.00276 -0.00240 -0.01311 -0.00892 -0.01654 13 1PX -0.00712 0.00218 -0.01880 -0.01478 -0.03888 14 1PY 0.00746 0.02563 0.01553 -0.00071 0.01698 15 1PZ -0.01582 -0.02081 -0.00118 -0.01491 -0.03444 16 7 H 1S 0.03982 0.05904 0.02680 -0.01999 0.00759 17 8 C 1S -0.03375 0.04153 -0.02940 0.01856 0.00452 18 1PX 0.04126 -0.22914 0.07170 -0.12774 -0.00080 19 1PY 0.02954 -0.07286 0.02699 -0.04491 -0.01640 20 1PZ 0.01850 -0.12805 0.04436 -0.11506 0.00243 21 9 H 1S 0.01343 -0.01327 0.00994 -0.00219 0.00060 22 10 H 1S 0.00453 -0.00091 0.01640 0.00242 0.04881 23 11 C 1S -0.00428 -0.00868 -0.00410 -0.01256 -0.00852 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0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 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 0.86250 12 6 C 1S 0.00000 1.10056 13 1PX 0.00000 0.00000 1.00947 14 1PY 0.00000 0.00000 0.00000 0.99322 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05076 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 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 7 H 1S 0.86249 17 8 C 1S 0.00000 1.12393 18 1PX 0.00000 0.00000 0.98508 19 1PY 0.00000 0.00000 0.00000 1.08812 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07120 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 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 9 H 1S 0.86536 22 10 H 1S 0.00000 0.85079 23 11 C 1S 0.00000 0.00000 1.11896 24 1PX 0.00000 0.00000 0.00000 1.02286 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02272 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 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 1PZ 1.11574 27 12 H 1S 0.00000 0.86256 28 13 H 1S 0.00000 0.00000 0.85615 29 14 C 1S 0.00000 0.00000 0.00000 1.11898 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02284 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 1.02279 32 1PZ 0.00000 1.11575 33 15 H 1S 0.00000 0.00000 0.85616 34 16 H 1S 0.00000 0.00000 0.00000 0.86255 Gross orbital populations: 1 1 1 C 1S 1.12394 2 1PX 0.98522 3 1PY 1.08812 4 1PZ 1.07122 5 2 H 1S 0.85079 6 3 H 1S 0.86534 7 4 C 1S 1.10054 8 1PX 1.00967 9 1PY 0.99296 10 1PZ 1.05064 11 5 H 1S 0.86250 12 6 C 1S 1.10056 13 1PX 1.00947 14 1PY 0.99322 15 1PZ 1.05076 16 7 H 1S 0.86249 17 8 C 1S 1.12393 18 1PX 0.98508 19 1PY 1.08812 20 1PZ 1.07120 21 9 H 1S 0.86536 22 10 H 1S 0.85079 23 11 C 1S 1.11896 24 1PX 1.02286 25 1PY 1.02272 26 1PZ 1.11574 27 12 H 1S 0.86256 28 13 H 1S 0.85615 29 14 C 1S 1.11898 30 1PX 1.02284 31 1PY 1.02279 32 1PZ 1.11575 33 15 H 1S 0.85616 34 16 H 1S 0.86255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268497 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850794 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865339 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153813 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862504 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.154009 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862495 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268338 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865356 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850793 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280281 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862557 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 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856152 0.000000 0.000000 0.000000 14 C 0.000000 4.280361 0.000000 0.000000 15 H 0.000000 0.000000 0.856162 0.000000 16 H 0.000000 0.000000 0.000000 0.862550 Mulliken charges: 1 1 C -0.268497 2 H 0.149206 3 H 0.134661 4 C -0.153813 5 H 0.137496 6 C -0.154009 7 H 0.137505 8 C -0.268338 9 H 0.134644 10 H 0.149207 11 C -0.280281 12 H 0.137443 13 H 0.143848 14 C -0.280361 15 H 0.143838 16 H 0.137450 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015371 4 C -0.016317 6 C -0.016504 8 C 0.015513 11 C 0.001010 14 C 0.000927 APT charges: 1 1 C -0.219863 2 H 0.122273 3 H 0.154841 4 C -0.194105 5 H 0.154229 6 C -0.194594 7 H 0.154313 8 C -0.219498 9 H 0.154887 10 H 0.122218 11 C -0.303759 12 H 0.150644 13 H 0.135712 14 C -0.303710 15 H 0.135675 16 H 0.150662 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057251 4 C -0.039876 6 C -0.040282 8 C 0.057607 11 C -0.017403 14 C -0.017373 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5336 Y= -0.0006 Z= 0.1472 Tot= 0.5535 N-N= 1.440508031119D+02 E-N=-2.461511189275D+02 KE=-2.102733176934D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057703 -1.075253 2 O -0.952703 -0.971458 3 O -0.926250 -0.941298 4 O -0.805954 -0.818314 5 O -0.751865 -0.777573 6 O -0.656470 -0.680186 7 O -0.619269 -0.613101 8 O -0.588262 -0.586478 9 O -0.530465 -0.499577 10 O -0.512346 -0.489817 11 O -0.501739 -0.505152 12 O -0.462336 -0.453855 13 O -0.461048 -0.480586 14 O -0.440194 -0.447702 15 O -0.429225 -0.457693 16 O -0.327582 -0.360893 17 O -0.325307 -0.354729 18 V 0.017373 -0.260035 19 V 0.030649 -0.254572 20 V 0.098298 -0.218309 21 V 0.184948 -0.168061 22 V 0.193677 -0.188166 23 V 0.209696 -0.151717 24 V 0.210073 -0.237072 25 V 0.216295 -0.211558 26 V 0.218254 -0.178809 27 V 0.224922 -0.243777 28 V 0.229018 -0.244552 29 V 0.234956 -0.245821 30 V 0.238254 -0.189004 31 V 0.239738 -0.207077 32 V 0.244436 -0.201773 33 V 0.244610 -0.228598 34 V 0.249282 -0.209630 Total kinetic energy from orbitals=-2.102733176934D+01 Exact polarizability: 62.782 -0.009 67.141 -6.699 -0.019 33.554 Approx polarizability: 52.506 -0.010 60.136 -7.626 -0.019 24.965 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 --- -949.7178 -6.8150 -3.7716 -3.3695 -0.0064 0.0957 Low frequencies --- 0.8734 144.7261 200.5471 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5074359 4.9057076 3.6315379 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 -- -949.7178 144.7258 200.5470 Red. masses -- 6.8275 2.0446 4.7338 Frc consts -- 3.6283 0.0252 0.1122 IR Inten -- 15.6945 0.5763 2.1985 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.09 0.09 -0.07 0.05 0.05 0.24 -0.14 0.11 2 1 -0.25 0.07 -0.17 -0.10 0.12 0.02 0.03 -0.10 0.01 3 1 0.10 -0.06 0.07 -0.06 0.04 0.14 0.26 -0.14 0.11 4 6 -0.03 -0.11 0.04 -0.01 -0.02 0.05 0.12 -0.08 0.06 5 1 -0.10 0.05 -0.13 0.00 -0.08 0.10 0.22 -0.04 0.12 6 6 -0.03 0.11 0.04 0.01 -0.02 -0.05 -0.12 -0.08 -0.06 7 1 -0.10 -0.05 -0.13 0.00 -0.08 -0.10 -0.22 -0.04 -0.12 8 6 0.33 0.09 0.09 0.07 0.05 -0.05 -0.24 -0.15 -0.10 9 1 0.10 0.06 0.07 0.06 0.04 -0.14 -0.26 -0.14 -0.10 10 1 -0.25 -0.07 -0.17 0.10 0.12 -0.02 -0.03 -0.11 -0.01 11 6 -0.31 -0.14 -0.12 -0.07 -0.04 0.16 0.02 0.21 0.09 12 1 0.19 0.05 0.08 -0.02 -0.28 0.37 -0.09 0.09 0.12 13 1 0.19 0.05 0.08 -0.20 0.21 0.30 -0.17 0.30 0.09 14 6 -0.31 0.14 -0.12 0.07 -0.04 -0.16 -0.02 0.21 -0.09 15 1 0.19 -0.05 0.08 0.20 0.21 -0.29 0.17 0.30 -0.09 16 1 0.19 -0.05 0.08 0.02 -0.28 -0.37 0.09 0.09 -0.12 4 5 6 A A A Frequencies -- 272.1423 355.0338 406.9137 Red. masses -- 2.6556 2.7488 2.0305 Frc consts -- 0.1159 0.2041 0.1981 IR Inten -- 0.4120 0.6348 1.2570 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.16 -0.02 0.22 0.01 -0.05 0.01 -0.06 2 1 0.12 0.22 0.14 -0.02 0.47 -0.07 -0.28 -0.02 -0.13 3 1 0.03 0.06 0.35 -0.09 0.21 0.26 0.06 0.00 -0.09 4 6 -0.14 0.00 -0.09 0.13 0.00 -0.04 0.11 0.03 0.12 5 1 -0.33 -0.04 -0.21 0.19 -0.10 0.10 0.39 -0.01 0.36 6 6 -0.14 0.00 -0.09 0.13 0.00 -0.04 -0.11 0.03 -0.12 7 1 -0.33 0.04 -0.21 0.19 0.11 0.10 -0.39 -0.01 -0.36 8 6 0.03 -0.07 0.16 -0.01 -0.22 0.01 0.05 0.01 0.06 9 1 0.03 -0.06 0.35 -0.09 -0.21 0.26 -0.06 0.00 0.09 10 1 0.13 -0.22 0.14 -0.02 -0.47 -0.07 0.28 -0.02 0.13 11 6 0.10 0.00 -0.07 -0.11 0.00 0.00 0.11 -0.03 0.02 12 1 0.03 0.01 -0.13 -0.09 0.01 0.01 0.17 0.03 0.01 13 1 0.20 0.00 -0.06 -0.09 0.01 0.01 0.18 -0.06 0.01 14 6 0.10 0.00 -0.07 -0.11 0.00 0.00 -0.11 -0.03 -0.02 15 1 0.20 0.00 -0.06 -0.09 -0.01 0.01 -0.18 -0.06 -0.01 16 1 0.03 -0.01 -0.13 -0.09 -0.01 0.01 -0.17 0.03 -0.01 7 8 9 A A A Frequencies -- 467.3172 592.4044 662.1840 Red. masses -- 3.6315 2.3566 1.0871 Frc consts -- 0.4673 0.4873 0.2808 IR Inten -- 3.5536 3.2435 6.0217 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 0.08 -0.03 -0.09 0.07 -0.01 0.01 0.01 2 1 0.01 0.13 0.00 -0.10 -0.48 0.17 0.02 0.02 0.02 3 1 0.09 0.02 0.17 0.14 -0.08 -0.30 -0.02 0.01 0.02 4 6 -0.08 0.04 -0.07 -0.12 0.13 0.13 0.00 0.00 0.02 5 1 -0.25 0.07 -0.22 -0.22 0.04 0.08 -0.03 0.00 -0.01 6 6 0.08 0.04 0.07 0.12 0.13 -0.13 0.00 0.00 0.02 7 1 0.25 0.07 0.22 0.22 0.05 -0.08 -0.03 0.00 -0.01 8 6 -0.09 0.02 -0.08 0.03 -0.09 -0.07 -0.01 -0.01 0.01 9 1 -0.09 0.02 -0.17 -0.14 -0.08 0.30 -0.02 -0.01 0.02 10 1 -0.01 0.13 0.00 0.10 -0.48 -0.17 0.02 -0.02 0.02 11 6 0.27 -0.07 0.11 -0.01 0.00 0.00 0.02 0.00 -0.05 12 1 0.29 -0.06 0.14 0.00 0.00 0.01 0.41 -0.08 0.29 13 1 0.29 -0.05 0.11 -0.04 0.01 0.00 -0.47 0.07 -0.08 14 6 -0.27 -0.07 -0.11 0.01 0.00 0.00 0.02 0.00 -0.05 15 1 -0.29 -0.05 -0.11 0.04 0.01 0.00 -0.47 -0.08 -0.08 16 1 -0.29 -0.06 -0.14 0.00 0.00 -0.01 0.41 0.08 0.29 10 11 12 A A A Frequencies -- 713.1626 796.9672 863.2577 Red. masses -- 1.1620 1.2236 1.0313 Frc consts -- 0.3482 0.4579 0.4528 IR Inten -- 23.7934 0.0031 9.0384 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.02 -0.02 -0.03 -0.03 0.00 0.00 0.00 2 1 0.29 -0.16 0.18 -0.36 0.14 -0.20 -0.02 -0.01 -0.01 3 1 -0.32 0.10 -0.31 0.40 -0.11 0.33 0.00 0.00 0.00 4 6 0.05 0.01 0.03 -0.07 0.02 -0.03 0.01 0.00 0.00 5 1 -0.29 0.02 -0.24 0.05 0.01 0.06 -0.03 0.00 -0.03 6 6 0.05 -0.01 0.03 0.07 0.02 0.03 0.01 0.00 0.00 7 1 -0.29 -0.03 -0.25 -0.05 0.01 -0.06 -0.03 0.00 -0.03 8 6 0.01 -0.04 0.02 0.02 -0.03 0.03 0.00 0.00 0.00 9 1 -0.31 -0.10 -0.31 -0.40 -0.11 -0.33 0.00 0.00 0.00 10 1 0.29 0.16 0.18 0.36 0.14 0.20 -0.02 0.01 -0.01 11 6 -0.03 0.00 -0.02 -0.02 0.01 -0.01 0.01 0.00 -0.03 12 1 -0.04 0.01 -0.04 -0.06 0.02 -0.04 -0.21 -0.42 0.16 13 1 0.01 -0.02 -0.02 -0.03 -0.02 -0.03 0.04 0.42 0.26 14 6 -0.03 0.00 -0.02 0.02 0.01 0.01 0.01 0.00 -0.03 15 1 0.01 0.02 -0.02 0.03 -0.02 0.03 0.05 -0.42 0.26 16 1 -0.04 -0.01 -0.04 0.06 0.02 0.04 -0.22 0.42 0.16 13 14 15 A A A Frequencies -- 897.9993 924.2690 926.9949 Red. masses -- 1.2702 1.1334 1.0664 Frc consts -- 0.6035 0.5705 0.5399 IR Inten -- 8.9256 26.7414 0.8817 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 2 1 0.27 -0.26 0.21 -0.27 -0.11 -0.05 -0.04 -0.01 -0.02 3 1 0.32 -0.02 -0.06 0.45 -0.03 0.03 0.01 0.00 -0.02 4 6 -0.01 0.04 -0.04 0.04 0.02 0.04 0.01 0.00 -0.01 5 1 0.20 -0.06 0.19 -0.34 0.02 -0.27 0.00 0.02 -0.03 6 6 -0.01 -0.04 -0.04 0.04 -0.02 0.04 -0.01 0.00 0.01 7 1 0.20 0.06 0.19 -0.33 -0.02 -0.27 0.00 0.02 0.03 8 6 0.03 -0.01 0.06 -0.01 -0.04 -0.01 0.00 0.00 0.00 9 1 0.32 0.02 -0.06 0.45 0.03 0.03 -0.01 0.00 0.02 10 1 0.27 0.26 0.21 -0.27 0.11 -0.05 0.05 -0.01 0.02 11 6 -0.05 0.04 -0.03 0.00 0.01 0.01 0.01 0.00 -0.05 12 1 -0.21 -0.03 -0.10 -0.07 0.02 -0.04 0.45 0.03 0.25 13 1 -0.24 0.01 -0.07 -0.10 -0.02 -0.03 -0.46 -0.02 -0.13 14 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 -0.01 0.00 0.05 15 1 -0.23 -0.01 -0.07 -0.09 0.02 -0.03 0.46 -0.02 0.13 16 1 -0.21 0.03 -0.10 -0.07 -0.02 -0.05 -0.44 0.02 -0.25 16 17 18 A A A Frequencies -- 954.7027 973.5364 1035.6628 Red. masses -- 1.3242 1.4210 1.1321 Frc consts -- 0.7111 0.7935 0.7154 IR Inten -- 5.4466 2.0917 0.7800 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.10 -0.03 0.02 -0.02 0.02 0.03 0.03 0.02 2 1 0.31 0.23 -0.01 0.20 0.00 0.07 -0.39 0.02 -0.12 3 1 -0.04 -0.11 0.42 -0.17 0.01 -0.05 -0.19 0.08 -0.27 4 6 0.04 -0.02 0.03 -0.10 0.02 -0.08 -0.01 -0.02 -0.02 5 1 -0.10 0.11 -0.17 0.48 -0.03 0.42 -0.03 -0.07 0.00 6 6 0.04 0.02 0.03 0.10 0.02 0.08 0.01 -0.02 0.02 7 1 -0.10 -0.11 -0.17 -0.48 -0.04 -0.42 0.03 -0.07 0.00 8 6 -0.01 0.10 -0.03 -0.02 -0.02 -0.02 -0.03 0.03 -0.02 9 1 -0.04 0.11 0.42 0.17 0.01 0.05 0.19 0.08 0.27 10 1 0.31 -0.23 -0.01 -0.20 0.00 -0.07 0.39 0.02 0.12 11 6 -0.02 0.03 -0.01 0.01 0.00 0.00 0.04 0.00 0.02 12 1 -0.21 -0.02 -0.10 0.00 -0.02 0.01 -0.28 -0.05 -0.16 13 1 -0.20 -0.02 -0.07 -0.04 0.01 0.00 -0.29 -0.10 -0.10 14 6 -0.02 -0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 -0.02 15 1 -0.21 0.02 -0.07 0.04 0.01 0.00 0.29 -0.10 0.10 16 1 -0.21 0.02 -0.10 0.00 -0.02 -0.01 0.28 -0.05 0.16 19 20 21 A A A Frequencies -- 1047.8611 1092.2851 1092.8077 Red. masses -- 1.4817 1.2238 1.3190 Frc consts -- 0.9586 0.8603 0.9280 IR Inten -- 10.1259 100.7407 12.5404 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.10 -0.04 -0.07 0.03 -0.06 -0.04 0.03 -0.02 2 1 0.15 0.31 -0.10 0.41 -0.09 0.15 0.20 -0.11 0.10 3 1 -0.39 -0.05 0.28 0.34 -0.04 0.17 0.22 -0.02 0.04 4 6 -0.01 0.06 0.07 0.00 0.01 0.02 0.01 -0.02 0.00 5 1 -0.04 0.20 -0.06 0.00 0.03 0.01 0.00 -0.09 0.04 6 6 0.01 0.06 -0.07 -0.01 -0.02 0.02 -0.01 -0.01 -0.01 7 1 0.04 0.20 0.06 0.00 -0.08 -0.01 0.00 -0.05 -0.03 8 6 0.01 -0.10 0.04 -0.04 -0.01 -0.03 0.08 0.04 0.05 9 1 0.39 -0.05 -0.28 0.15 0.03 0.12 -0.39 -0.04 -0.14 10 1 -0.15 0.31 0.10 0.22 0.01 0.06 -0.41 -0.15 -0.18 11 6 0.03 0.00 0.01 -0.02 0.00 -0.01 0.10 0.01 0.03 12 1 -0.13 -0.02 -0.08 0.21 0.04 0.11 -0.35 -0.11 -0.18 13 1 -0.20 -0.04 -0.05 0.25 0.08 0.08 -0.44 -0.04 -0.10 14 6 -0.03 0.00 -0.01 -0.07 0.01 -0.03 -0.07 0.01 -0.01 15 1 0.20 -0.04 0.06 0.45 -0.08 0.12 0.21 0.02 0.03 16 1 0.13 -0.02 0.08 0.37 -0.10 0.19 0.15 -0.06 0.07 22 23 24 A A A Frequencies -- 1132.4258 1176.4884 1247.8791 Red. masses -- 1.4924 1.2990 1.1548 Frc consts -- 1.1276 1.0593 1.0595 IR Inten -- 0.3243 3.2409 0.8744 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.03 0.04 -0.02 -0.05 0.00 0.05 2 1 0.07 -0.04 0.04 0.04 0.17 -0.05 -0.12 -0.20 0.10 3 1 0.03 0.00 0.02 0.04 0.06 -0.14 -0.03 -0.01 0.08 4 6 0.00 0.00 0.00 -0.06 0.07 0.04 0.01 -0.03 -0.02 5 1 0.01 -0.01 0.01 0.20 0.60 -0.13 0.26 0.55 -0.21 6 6 0.00 0.00 0.00 -0.06 -0.07 0.04 -0.01 -0.03 0.02 7 1 -0.01 -0.01 -0.01 0.20 -0.60 -0.13 -0.26 0.55 0.21 8 6 0.01 0.00 0.00 0.04 -0.04 -0.02 0.05 0.00 -0.05 9 1 -0.03 0.00 -0.02 0.04 -0.06 -0.14 0.03 -0.01 -0.08 10 1 -0.07 -0.04 -0.04 0.04 -0.17 -0.05 0.12 -0.20 -0.10 11 6 -0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 12 1 0.14 0.46 -0.12 -0.05 -0.01 -0.03 -0.04 0.00 -0.03 13 1 -0.03 -0.44 -0.17 -0.04 0.00 -0.01 -0.01 0.01 0.01 14 6 0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 15 1 0.03 -0.44 0.17 -0.04 0.00 -0.01 0.01 0.01 -0.01 16 1 -0.14 0.46 0.12 -0.05 0.01 -0.03 0.04 0.00 0.03 25 26 27 A A A Frequencies -- 1298.0808 1306.1348 1324.1540 Red. masses -- 1.1634 1.0426 1.1123 Frc consts -- 1.1550 1.0480 1.1491 IR Inten -- 4.1967 0.3234 23.9102 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 2 1 0.19 0.42 -0.12 -0.04 0.02 -0.01 0.01 -0.02 0.01 3 1 0.16 0.02 -0.30 -0.04 0.00 -0.02 -0.01 0.00 0.02 4 6 -0.04 0.04 0.05 0.01 0.00 -0.01 0.00 0.00 0.00 5 1 -0.18 -0.30 0.16 0.00 0.01 -0.01 0.00 0.01 0.00 6 6 -0.04 -0.04 0.05 0.01 0.00 -0.01 0.00 0.00 0.00 7 1 -0.19 0.29 0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 8 6 0.02 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 9 1 0.16 -0.01 -0.30 -0.04 0.00 -0.02 0.01 0.00 -0.02 10 1 0.19 -0.42 -0.12 -0.04 -0.02 -0.01 -0.01 -0.02 -0.01 11 6 0.01 0.00 0.00 0.00 0.04 0.00 -0.01 0.07 0.00 12 1 -0.03 0.00 -0.02 0.08 0.43 -0.23 -0.07 -0.39 0.28 13 1 -0.02 0.01 0.00 -0.11 0.44 0.22 0.15 -0.41 -0.26 14 6 0.01 0.00 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 15 1 -0.02 -0.01 0.00 -0.11 -0.44 0.22 -0.15 -0.41 0.26 16 1 -0.03 0.00 -0.02 0.08 -0.43 -0.23 0.07 -0.39 -0.29 28 29 30 A A A Frequencies -- 1328.2284 1388.7978 1444.0914 Red. masses -- 1.1036 2.1710 3.8998 Frc consts -- 1.1471 2.4671 4.7916 IR Inten -- 9.6794 15.5387 1.3671 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.03 0.10 0.07 -0.12 0.03 -0.08 0.06 2 1 0.15 0.44 -0.09 -0.01 -0.32 0.01 -0.25 0.08 -0.09 3 1 0.26 0.00 -0.42 -0.25 0.06 0.41 -0.24 -0.02 0.05 4 6 -0.02 -0.03 0.03 -0.07 0.12 0.06 0.05 0.21 -0.04 5 1 0.05 0.17 -0.05 -0.15 -0.18 0.18 -0.09 -0.03 -0.02 6 6 0.02 -0.03 -0.03 -0.07 -0.12 0.06 0.05 -0.21 -0.04 7 1 -0.06 0.17 0.05 -0.15 0.18 0.18 -0.09 0.03 -0.02 8 6 0.03 -0.02 -0.03 0.10 -0.07 -0.12 0.03 0.08 0.06 9 1 -0.26 -0.01 0.42 -0.25 -0.06 0.41 -0.24 0.02 0.05 10 1 -0.15 0.44 0.09 -0.01 0.32 0.01 -0.25 -0.08 -0.09 11 6 0.00 0.00 0.00 0.02 -0.04 0.01 -0.07 0.25 -0.03 12 1 0.00 0.00 0.01 -0.05 0.02 -0.08 0.14 -0.04 0.31 13 1 0.00 -0.02 -0.01 -0.08 0.03 0.02 0.30 -0.05 -0.12 14 6 0.00 0.00 0.00 0.02 0.04 0.01 -0.07 -0.26 -0.03 15 1 0.00 -0.02 0.01 -0.08 -0.03 0.02 0.30 0.06 -0.12 16 1 0.00 0.00 -0.01 -0.05 -0.02 -0.08 0.14 0.04 0.31 31 32 33 A A A Frequencies -- 1606.1880 1610.1093 2704.6243 Red. masses -- 8.9508 7.0525 1.0872 Frc consts -- 13.6052 10.7722 4.6856 IR Inten -- 1.5934 0.1661 0.7436 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.14 -0.12 -0.20 -0.19 0.21 0.00 0.01 0.01 2 1 0.11 -0.13 -0.01 -0.09 0.16 0.09 0.05 -0.05 -0.13 3 1 0.05 0.09 -0.05 0.02 -0.16 -0.09 -0.01 -0.08 0.00 4 6 -0.14 -0.34 0.12 0.25 0.21 -0.24 0.00 0.00 0.00 5 1 0.01 -0.03 0.07 -0.08 -0.37 0.00 -0.02 0.02 0.03 6 6 -0.15 0.35 0.13 -0.25 0.20 0.23 0.00 0.00 0.00 7 1 0.01 0.02 0.07 0.08 -0.37 0.00 0.02 0.02 -0.03 8 6 0.12 -0.15 -0.13 0.20 -0.18 -0.20 0.00 0.01 -0.01 9 1 0.05 -0.10 -0.04 -0.02 -0.16 0.09 0.01 -0.09 0.00 10 1 0.12 0.14 -0.02 0.09 0.16 -0.09 -0.05 -0.05 0.14 11 6 0.01 0.39 0.01 0.01 0.00 0.01 -0.02 0.00 0.05 12 1 -0.11 -0.01 0.18 -0.05 -0.03 -0.02 0.24 -0.27 -0.33 13 1 0.08 0.00 -0.19 0.00 -0.02 -0.01 0.06 0.26 -0.39 14 6 0.01 -0.39 0.00 -0.01 0.02 -0.01 0.02 0.00 -0.05 15 1 0.08 0.00 -0.19 0.00 -0.02 0.02 -0.06 0.26 0.39 16 1 -0.11 0.00 0.18 0.06 -0.03 0.01 -0.24 -0.27 0.33 34 35 36 A A A Frequencies -- 2708.7001 2711.7267 2735.7557 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7090 4.7168 4.8806 IR Inten -- 26.4191 10.0236 86.9784 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.04 0.01 -0.04 -0.04 0.00 -0.01 0.00 2 1 -0.18 0.16 0.52 -0.17 0.16 0.49 -0.01 0.01 0.03 3 1 0.05 0.35 0.01 0.05 0.37 0.01 0.01 0.06 0.00 4 6 -0.01 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 5 1 0.09 -0.08 -0.11 0.11 -0.10 -0.14 0.02 -0.02 -0.02 6 6 -0.01 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 7 1 0.09 0.08 -0.11 -0.11 -0.10 0.13 0.02 0.02 -0.02 8 6 0.01 0.04 -0.04 -0.01 -0.04 0.04 0.00 0.01 0.00 9 1 0.05 -0.36 0.01 -0.05 0.36 -0.01 0.01 -0.06 0.00 10 1 -0.18 -0.17 0.53 0.16 0.16 -0.48 -0.01 -0.01 0.03 11 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 -0.06 12 1 0.03 -0.03 -0.04 0.06 -0.07 -0.09 -0.24 0.29 0.34 13 1 0.00 0.01 -0.02 0.01 0.07 -0.10 -0.06 -0.27 0.39 14 6 0.00 0.00 0.01 0.01 0.00 -0.01 0.03 0.00 -0.06 15 1 0.00 -0.02 -0.02 -0.01 0.07 0.10 -0.06 0.27 0.39 16 1 0.03 0.04 -0.04 -0.06 -0.07 0.08 -0.24 -0.29 0.34 37 38 39 A A A Frequencies -- 2752.0783 2758.4303 2762.5922 Red. masses -- 1.0730 1.0529 1.0517 Frc consts -- 4.7881 4.7204 4.7289 IR Inten -- 66.0055 90.7718 28.0726 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.00 -0.02 0.00 -0.01 -0.03 0.02 2 1 -0.04 0.03 0.11 0.02 -0.03 -0.07 0.10 -0.13 -0.32 3 1 0.02 0.16 0.01 0.03 0.28 0.03 0.06 0.50 0.05 4 6 0.03 -0.03 -0.03 0.01 -0.01 -0.02 0.00 0.00 0.00 5 1 -0.37 0.32 0.47 -0.16 0.14 0.20 0.01 -0.01 -0.01 6 6 -0.03 -0.03 0.03 0.01 0.01 -0.02 0.00 0.00 0.00 7 1 0.37 0.32 -0.47 -0.16 -0.14 0.20 -0.02 -0.02 0.03 8 6 0.00 -0.02 0.01 0.00 0.02 0.00 0.01 -0.03 -0.02 9 1 -0.02 0.16 -0.01 0.04 -0.28 0.03 -0.06 0.50 -0.05 10 1 0.04 0.03 -0.11 0.02 0.04 -0.07 -0.11 -0.13 0.32 11 6 0.00 0.00 0.00 0.01 -0.03 0.01 -0.01 0.02 0.00 12 1 -0.01 0.01 0.02 -0.19 0.20 0.28 0.11 -0.11 -0.16 13 1 0.01 0.02 -0.04 0.07 0.21 -0.36 -0.04 -0.13 0.21 14 6 0.00 0.00 0.00 0.01 0.03 0.01 0.01 0.02 0.00 15 1 -0.01 0.02 0.04 0.07 -0.21 -0.35 0.04 -0.13 -0.22 16 1 0.01 0.01 -0.02 -0.19 -0.19 0.28 -0.11 -0.12 0.16 40 41 42 A A A Frequencies -- 2763.7590 2771.6717 2774.1397 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8181 4.7522 4.7722 IR Inten -- 118.0330 24.8327 140.7338 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 -0.01 -0.03 0.02 0.01 0.01 -0.01 2 1 -0.07 0.07 0.21 0.09 -0.11 -0.29 -0.06 0.07 0.19 3 1 -0.01 -0.11 -0.02 0.06 0.51 0.05 -0.03 -0.27 -0.03 4 6 0.03 -0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 -0.34 0.29 0.42 -0.04 0.03 0.05 -0.04 0.03 0.05 6 6 0.03 0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 7 1 -0.33 -0.29 0.42 -0.03 -0.03 0.04 0.04 0.03 -0.05 8 6 0.01 0.00 -0.02 -0.01 0.03 0.02 -0.01 0.01 0.01 9 1 -0.01 0.09 -0.01 0.06 -0.51 0.05 0.03 -0.25 0.03 10 1 -0.07 -0.07 0.19 0.09 0.12 -0.29 0.06 0.07 -0.18 11 6 0.00 0.01 0.00 -0.01 0.02 0.00 -0.01 0.04 0.00 12 1 0.07 -0.07 -0.10 0.13 -0.13 -0.18 0.21 -0.22 -0.30 13 1 -0.03 -0.10 0.16 -0.04 -0.12 0.21 -0.07 -0.22 0.37 14 6 0.00 -0.01 -0.01 -0.01 -0.02 0.00 0.01 0.04 0.00 15 1 -0.03 0.10 0.17 -0.03 0.11 0.19 0.07 -0.22 -0.38 16 1 0.07 0.08 -0.11 0.12 0.12 -0.17 -0.21 -0.22 0.31 ------------------- - 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 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 -- 410.19198 466.73873 734.87605 X 0.99964 -0.00089 -0.02685 Y 0.00088 1.00000 -0.00006 Z 0.02685 0.00004 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21115 0.18557 0.11786 Rotational constants (GHZ): 4.39975 3.86671 2.45584 1 imaginary frequencies ignored. Zero-point vibrational energy 339301.8 (Joules/Mol) 81.09508 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.23 288.54 391.55 510.81 585.46 (Kelvin) 672.36 852.34 952.73 1026.08 1146.66 1242.03 1292.02 1329.82 1333.74 1373.60 1400.70 1490.09 1507.64 1571.55 1572.30 1629.31 1692.70 1795.42 1867.65 1879.23 1905.16 1911.02 1998.17 2077.72 2310.94 2316.59 3891.35 3897.21 3901.57 3936.14 3959.62 3968.76 3974.75 3976.43 3987.81 3991.36 Zero-point correction= 0.129233 (Hartree/Particle) Thermal correction to Energy= 0.135652 Thermal correction to Enthalpy= 0.136596 Thermal correction to Gibbs Free Energy= 0.099767 Sum of electronic and zero-point Energies= 0.242094 Sum of electronic and thermal Energies= 0.248512 Sum of electronic and thermal Enthalpies= 0.249456 Sum of electronic and thermal Free Energies= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.123 24.776 77.513 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.345 18.814 11.939 Vibration 1 0.616 1.908 2.740 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.725 1.583 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.323 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.128944D-45 -45.889599 -105.664707 Total V=0 0.357629D+14 13.553433 31.207933 Vib (Bot) 0.328564D-58 -58.483381 -134.662960 Vib (Bot) 1 0.140315D+01 0.147105 0.338722 Vib (Bot) 2 0.994049D+00 -0.002592 -0.005969 Vib (Bot) 3 0.709371D+00 -0.149127 -0.343377 Vib (Bot) 4 0.517962D+00 -0.285702 -0.657854 Vib (Bot) 5 0.435792D+00 -0.360721 -0.830590 Vib (Bot) 6 0.361756D+00 -0.441584 -1.016785 Vib (Bot) 7 0.254024D+00 -0.595125 -1.370326 Vib (V=0) 0.911280D+01 0.959652 2.209680 Vib (V=0) 1 0.198958D+01 0.298761 0.687922 Vib (V=0) 2 0.161271D+01 0.207558 0.477919 Vib (V=0) 3 0.136787D+01 0.136046 0.313258 Vib (V=0) 4 0.121992D+01 0.086331 0.198785 Vib (V=0) 5 0.116326D+01 0.065677 0.151227 Vib (V=0) 6 0.111714D+01 0.048109 0.110776 Vib (V=0) 7 0.106083D+01 0.025645 0.059050 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134272D+06 5.127984 11.807619 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000191015 -0.000084079 0.000056397 2 1 0.000013442 0.000004929 0.000005259 3 1 0.000015020 -0.000006565 0.000006799 4 6 0.000079181 0.000153077 -0.000116292 5 1 0.000019513 -0.000002442 0.000014118 6 6 0.000065774 -0.000141496 -0.000111323 7 1 0.000013124 0.000002737 0.000008933 8 6 -0.000128219 0.000073557 0.000077085 9 1 0.000000350 -0.000000998 0.000003772 10 1 0.000027997 0.000000381 0.000019535 11 6 0.000003375 0.000184585 0.000001430 12 1 -0.000010753 -0.000004102 -0.000006165 13 1 0.000019477 0.000000521 0.000002632 14 6 0.000055420 -0.000181251 0.000030790 15 1 0.000020767 -0.000001804 0.000000410 16 1 -0.000003453 0.000002951 0.000006619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191015 RMS 0.000069084 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000171383 RMS 0.000030824 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 --- -0.09146 0.00164 0.00616 0.00754 0.01017 Eigenvalues --- 0.01230 0.01522 0.01630 0.01868 0.02017 Eigenvalues --- 0.02121 0.02502 0.02569 0.02871 0.03190 Eigenvalues --- 0.03912 0.04280 0.04496 0.04599 0.05591 Eigenvalues --- 0.06032 0.06101 0.06876 0.08286 0.09889 Eigenvalues --- 0.10822 0.10937 0.12413 0.21573 0.22378 Eigenvalues --- 0.24865 0.26005 0.26487 0.26986 0.27082 Eigenvalues --- 0.27194 0.27698 0.27825 0.39937 0.54386 Eigenvalues --- 0.55831 0.63945 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D1 D18 1 -0.56893 -0.51765 -0.21210 -0.19256 0.17145 A17 R7 R17 D21 R3 1 -0.16764 -0.15602 0.15376 0.15365 0.13787 Angle between quadratic step and forces= 82.86 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035038 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05140 0.00001 0.00000 0.00001 0.00001 2.05141 R2 2.04455 0.00000 0.00000 -0.00001 -0.00001 2.04454 R3 2.60714 0.00017 0.00000 0.00024 0.00024 2.60738 R4 3.99658 -0.00007 0.00000 -0.00032 -0.00032 3.99626 R5 4.40866 -0.00001 0.00000 -0.00028 -0.00028 4.40838 R6 2.05920 0.00000 0.00000 -0.00002 -0.00002 2.05918 R7 2.66664 -0.00005 0.00000 -0.00003 -0.00003 2.66661 R8 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R9 2.60729 0.00015 0.00000 0.00009 0.00009 2.60738 R10 2.04461 0.00000 0.00000 -0.00008 -0.00008 2.04454 R11 2.05144 0.00000 0.00000 -0.00003 -0.00003 2.05141 R12 3.99439 -0.00004 0.00000 0.00187 0.00187 3.99626 R13 4.40667 0.00000 0.00000 0.00171 0.00171 4.40838 R14 4.29786 0.00001 0.00000 0.00201 0.00201 4.29987 R15 2.04628 0.00000 0.00000 -0.00009 -0.00009 2.04619 R16 2.04726 0.00000 0.00000 -0.00006 -0.00006 2.04720 R17 2.61103 0.00017 0.00000 0.00011 0.00011 2.61114 R18 2.04718 0.00000 0.00000 0.00001 0.00001 2.04720 R19 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 A1 1.97852 0.00001 0.00000 0.00010 0.00010 1.97862 A2 2.12538 -0.00002 0.00000 -0.00017 -0.00017 2.12521 A3 2.11119 0.00000 0.00000 -0.00006 -0.00006 2.11113 A4 1.78103 0.00002 0.00000 0.00031 0.00031 1.78134 A5 1.74398 -0.00002 0.00000 0.00003 0.00003 1.74401 A6 2.09688 0.00000 0.00000 -0.00002 -0.00002 2.09686 A7 2.10683 0.00001 0.00000 0.00001 0.00001 2.10684 A8 2.06536 0.00000 0.00000 0.00009 0.00009 2.06545 A9 2.06541 0.00000 0.00000 0.00005 0.00005 2.06545 A10 2.10678 0.00001 0.00000 0.00006 0.00006 2.10684 A11 2.09687 0.00000 0.00000 -0.00001 -0.00001 2.09686 A12 2.11097 0.00000 0.00000 0.00016 0.00016 2.11113 A13 2.12524 0.00000 0.00000 -0.00003 -0.00003 2.12521 A14 1.74466 -0.00002 0.00000 -0.00065 -0.00065 1.74401 A15 1.97849 0.00000 0.00000 0.00012 0.00012 1.97862 A16 1.78132 0.00000 0.00000 0.00002 0.00002 1.78134 A17 1.42015 -0.00002 0.00000 -0.00021 -0.00021 1.41995 A18 1.56414 0.00001 0.00000 -0.00013 -0.00013 1.56401 A19 1.57278 -0.00001 0.00000 -0.00069 -0.00069 1.57209 A20 1.91813 0.00000 0.00000 -0.00023 -0.00023 1.91790 A21 2.04376 0.00000 0.00000 -0.00079 -0.00079 2.04296 A22 1.72150 -0.00001 0.00000 -0.00037 -0.00037 1.72113 A23 1.99304 0.00000 0.00000 0.00021 0.00021 1.99325 A24 2.11000 0.00000 0.00000 0.00013 0.00013 2.11013 A25 2.10564 0.00000 0.00000 0.00010 0.00010 2.10574 A26 1.91775 0.00001 0.00000 0.00014 0.00014 1.91790 A27 1.57264 -0.00001 0.00000 -0.00056 -0.00056 1.57209 A28 1.56377 0.00000 0.00000 0.00023 0.00023 1.56401 A29 1.72099 0.00000 0.00000 0.00014 0.00014 1.72113 A30 2.04347 -0.00001 0.00000 -0.00050 -0.00050 2.04297 A31 1.28216 0.00000 0.00000 0.00019 0.00019 1.28235 A32 2.10576 0.00000 0.00000 -0.00002 -0.00002 2.10574 A33 2.11021 0.00000 0.00000 -0.00008 -0.00008 2.11013 A34 1.99307 0.00000 0.00000 0.00018 0.00018 1.99325 D1 2.73989 -0.00002 0.00000 -0.00036 -0.00035 2.73953 D2 -0.58443 -0.00001 0.00000 0.00018 0.00018 -0.58425 D3 0.01218 0.00000 0.00000 0.00001 0.00001 0.01219 D4 2.97105 0.00002 0.00000 0.00055 0.00055 2.97159 D5 -1.91834 -0.00001 0.00000 -0.00037 -0.00037 -1.91871 D6 1.04052 0.00001 0.00000 0.00017 0.00017 1.04069 D7 -3.08803 0.00000 0.00000 0.00017 0.00017 -3.08785 D8 -0.94349 0.00000 0.00000 -0.00005 -0.00005 -0.94354 D9 1.04958 0.00000 0.00000 0.00013 0.00013 1.04971 D10 -0.90905 0.00000 0.00000 0.00023 0.00023 -0.90882 D11 1.23549 0.00000 0.00000 0.00001 0.00001 1.23549 D12 -3.05463 0.00000 0.00000 0.00019 0.00019 -3.05445 D13 -2.96249 -0.00001 0.00000 -0.00013 -0.00013 -2.96261 D14 -0.00045 0.00000 0.00000 0.00045 0.00045 0.00000 D15 -0.00039 0.00000 0.00000 0.00039 0.00039 0.00000 D16 2.96165 0.00002 0.00000 0.00097 0.00097 2.96261 D17 -2.97156 0.00000 0.00000 -0.00003 -0.00003 -2.97159 D18 0.58502 0.00000 0.00000 -0.00077 -0.00077 0.58425 D19 -1.04029 -0.00001 0.00000 -0.00040 -0.00040 -1.04069 D20 -0.01275 0.00001 0.00000 0.00056 0.00056 -0.01219 D21 -2.73935 0.00001 0.00000 -0.00018 -0.00018 -2.73953 D22 1.91852 0.00000 0.00000 0.00019 0.00019 1.91871 D23 -2.14288 0.00001 0.00000 0.00074 0.00074 -2.14214 D24 1.38489 0.00001 0.00000 0.00004 0.00004 1.38493 D25 3.05385 0.00000 0.00000 0.00059 0.00059 3.05444 D26 -1.23630 0.00000 0.00000 0.00080 0.00080 -1.23549 D27 0.90826 0.00000 0.00000 0.00056 0.00056 0.90882 D28 -1.05023 0.00000 0.00000 0.00052 0.00052 -1.04971 D29 0.94281 0.00000 0.00000 0.00073 0.00073 0.94354 D30 3.08736 0.00000 0.00000 0.00049 0.00049 3.08785 D31 -2.15367 0.00000 0.00000 0.00063 0.00063 -2.15304 D32 0.00044 0.00000 0.00000 -0.00044 -0.00044 0.00000 D33 0.45716 0.00000 0.00000 -0.00039 -0.00039 0.45678 D34 -1.78864 0.00001 0.00000 0.00018 0.00018 -1.78847 D35 1.78051 0.00000 0.00000 -0.00008 -0.00008 1.78043 D36 -0.45668 0.00000 0.00000 -0.00010 -0.00010 -0.45678 D37 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D38 -2.24576 0.00001 0.00000 0.00051 0.00051 -2.24525 D39 1.32339 0.00000 0.00000 0.00026 0.00026 1.32365 D40 -1.78025 0.00000 0.00000 -0.00018 -0.00018 -1.78043 D41 -1.32353 0.00000 0.00000 -0.00012 -0.00012 -1.32365 D42 2.71385 0.00001 0.00000 0.00044 0.00044 2.71429 D43 -0.00018 0.00000 0.00000 0.00018 0.00018 0.00000 D44 1.78989 -0.00001 0.00000 -0.00142 -0.00142 1.78847 D45 2.24662 -0.00001 0.00000 -0.00137 -0.00137 2.24525 D46 0.00081 0.00000 0.00000 -0.00081 -0.00081 0.00000 D47 -2.71322 -0.00001 0.00000 -0.00107 -0.00107 -2.71429 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.001296 0.001800 YES RMS Displacement 0.000350 0.001200 YES Predicted change in Energy=-9.900419D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3796 -DE/DX = 0.0002 ! ! R4 R(1,14) 2.1149 -DE/DX = -0.0001 ! ! R5 R(2,14) 2.333 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R7 R(4,6) 1.4111 -DE/DX = -0.0001 ! ! R8 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R9 R(6,8) 1.3797 -DE/DX = 0.0002 ! ! R10 R(8,9) 1.082 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0856 -DE/DX = 0.0 ! ! R12 R(8,11) 2.1137 -DE/DX = 0.0 ! ! R13 R(10,11) 2.3319 -DE/DX = 0.0 ! ! R14 R(10,12) 2.2743 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0834 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3817 -DE/DX = 0.0002 ! ! R18 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3608 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7752 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.9621 -DE/DX = 0.0 ! ! A4 A(3,1,14) 102.0455 -DE/DX = 0.0 ! ! A5 A(4,1,14) 99.9229 -DE/DX = 0.0 ! ! A6 A(1,4,5) 120.1423 -DE/DX = 0.0 ! ! A7 A(1,4,6) 120.7124 -DE/DX = 0.0 ! ! A8 A(5,4,6) 118.3365 -DE/DX = 0.0 ! ! A9 A(4,6,7) 118.3392 -DE/DX = 0.0 ! ! A10 A(4,6,8) 120.7097 -DE/DX = 0.0 ! ! A11 A(7,6,8) 120.1418 -DE/DX = 0.0 ! ! A12 A(6,8,9) 120.9496 -DE/DX = 0.0 ! ! A13 A(6,8,10) 121.7673 -DE/DX = 0.0 ! ! A14 A(6,8,11) 99.9617 -DE/DX = 0.0 ! ! A15 A(9,8,10) 113.3594 -DE/DX = 0.0 ! ! A16 A(9,8,11) 102.0624 -DE/DX = 0.0 ! ! A17 A(8,10,12) 81.3686 -DE/DX = 0.0 ! ! A18 A(8,11,12) 89.6185 -DE/DX = 0.0 ! ! A19 A(8,11,13) 90.1135 -DE/DX = 0.0 ! ! A20 A(8,11,14) 109.9009 -DE/DX = 0.0 ! ! A21 A(10,11,13) 117.0987 -DE/DX = 0.0 ! ! A22 A(10,11,14) 98.6349 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.1928 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.8942 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.644 -DE/DX = 0.0 ! ! A26 A(1,14,11) 109.8792 -DE/DX = 0.0 ! ! A27 A(1,14,15) 90.1058 -DE/DX = 0.0 ! ! A28 A(1,14,16) 89.5975 -DE/DX = 0.0 ! ! A29 A(2,14,11) 98.6055 -DE/DX = 0.0 ! ! A30 A(2,14,15) 117.082 -DE/DX = 0.0 ! ! A31 A(2,14,16) 73.4625 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.651 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.9062 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.1943 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 156.9839 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -33.4855 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.6978 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 170.2284 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -109.9131 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 59.6175 -DE/DX = 0.0 ! ! D7 D(3,1,14,11) -176.9309 -DE/DX = 0.0 ! ! D8 D(3,1,14,15) -54.0578 -DE/DX = 0.0 ! ! D9 D(3,1,14,16) 60.1364 -DE/DX = 0.0 ! ! D10 D(4,1,14,11) -52.0849 -DE/DX = 0.0 ! ! D11 D(4,1,14,15) 70.7882 -DE/DX = 0.0 ! ! D12 D(4,1,14,16) -175.0176 -DE/DX = 0.0 ! ! D13 D(1,4,6,7) -169.738 -DE/DX = 0.0 ! ! D14 D(1,4,6,8) -0.0259 -DE/DX = 0.0 ! ! D15 D(5,4,6,7) -0.0223 -DE/DX = 0.0 ! ! D16 D(5,4,6,8) 169.6898 -DE/DX = 0.0 ! ! D17 D(4,6,8,9) -170.2581 -DE/DX = 0.0 ! ! D18 D(4,6,8,10) 33.5193 -DE/DX = 0.0 ! ! D19 D(4,6,8,11) -59.6041 -DE/DX = 0.0 ! ! D20 D(7,6,8,9) -0.7308 -DE/DX = 0.0 ! ! D21 D(7,6,8,10) -156.9534 -DE/DX = 0.0 ! ! D22 D(7,6,8,11) 109.9232 -DE/DX = 0.0 ! ! D23 D(6,8,10,12) -122.778 -DE/DX = 0.0 ! ! D24 D(9,8,10,12) 79.3484 -DE/DX = 0.0 ! ! D25 D(6,8,11,12) 174.9729 -DE/DX = 0.0 ! ! D26 D(6,8,11,13) -70.8345 -DE/DX = 0.0 ! ! D27 D(6,8,11,14) 52.0394 -DE/DX = 0.0 ! ! D28 D(9,8,11,12) -60.1738 -DE/DX = 0.0 ! ! D29 D(9,8,11,13) 54.0188 -DE/DX = 0.0 ! ! D30 D(9,8,11,14) 176.8928 -DE/DX = 0.0 ! ! D31 D(8,10,11,12) -123.3961 -DE/DX = 0.0 ! ! D32 D(8,11,14,1) 0.0252 -DE/DX = 0.0 ! ! D33 D(8,11,14,2) 26.1936 -DE/DX = 0.0 ! ! D34 D(8,11,14,15) -102.4817 -DE/DX = 0.0 ! ! D35 D(8,11,14,16) 102.0158 -DE/DX = 0.0 ! ! D36 D(10,11,14,1) -26.1657 -DE/DX = 0.0 ! ! D37 D(10,11,14,2) 0.0027 -DE/DX = 0.0 ! ! D38 D(10,11,14,15) -128.6726 -DE/DX = 0.0 ! ! D39 D(10,11,14,16) 75.8249 -DE/DX = 0.0 ! ! D40 D(12,11,14,1) -102.0009 -DE/DX = 0.0 ! ! D41 D(12,11,14,2) -75.8325 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) 155.4922 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) -0.0103 -DE/DX = 0.0 ! ! D44 D(13,11,14,1) 102.5533 -DE/DX = 0.0 ! ! D45 D(13,11,14,2) 128.7217 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) 0.0463 -DE/DX = 0.0 ! ! 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01312,-0.00000274,-0.00000893,0.00012822,-0.00007356,-0.00007709,-0.00 000035,0.00000100,-0.00000377,-0.00002800,-0.00000038,-0.00001954,-0.0 0000338,-0.00018458,-0.00000143,0.00001075,0.00000410,0.00000616,-0.00 001948,-0.00000052,-0.00000263,-0.00005542,0.00018125,-0.00003079,-0.0 0002077,0.00000180,-0.00000041,0.00000345,-0.00000295,-0.00000662|||@ There ain't no surer way to find out whether you like people or hate them than to travel with them. -- Mark Twain Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 16:28:29 2018.