Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8092. 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 23-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 1\Mpg15_TS_R EOPT_2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-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=4,14=-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=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ---------------- Mpg15_TS_REOPT_2 ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.4083 0.88564 -0.2522 H 1.08599 1.42093 -1.13577 H 1.74451 1.5247 0.55312 C 1.60331 -0.45117 -0.24858 H 2.12988 -0.95672 0.55129 H 1.46554 -1.05474 -1.13753 C -1.11873 -0.90431 -0.29603 C -1.35732 0.52212 -0.30342 H -1.59649 -1.48339 -1.08666 H -1.99809 0.90509 -1.09852 C -0.68132 1.36196 0.51159 H -0.74826 2.43689 0.41516 H -0.20108 1.04397 1.42985 C -0.20196 -1.46768 0.52454 H 0.07487 -2.5108 0.44512 H 0.12949 -1.00534 1.44849 Add virtual bond connecting atoms C11 and C1 Dist= 4.30D+00. Add virtual bond connecting atoms H13 and C1 Dist= 4.41D+00. Add virtual bond connecting atoms H13 and H3 Dist= 4.13D+00. Add virtual bond connecting atoms C14 and C4 Dist= 4.18D+00. Add virtual bond connecting atoms H16 and C4 Dist= 4.37D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0822 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0817 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.351 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.2752 calculate D2E/DX2 analytically ! ! R5 R(1,13) 2.3333 calculate D2E/DX2 analytically ! ! R6 R(3,13) 2.1875 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0829 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.0833 calculate D2E/DX2 analytically ! ! R9 R(4,14) 2.2113 calculate D2E/DX2 analytically ! ! R10 R(4,16) 2.315 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.4463 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.0903 calculate D2E/DX2 analytically ! ! R13 R(7,14) 1.3532 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.0906 calculate D2E/DX2 analytically ! ! R15 R(8,11) 1.3515 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0813 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.084 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0821 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.085 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.0935 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.3191 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 84.0879 calculate D2E/DX2 analytically ! ! A4 A(2,1,13) 110.4621 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 122.5313 calculate D2E/DX2 analytically ! ! A6 A(3,1,11) 84.9431 calculate D2E/DX2 analytically ! ! A7 A(4,1,11) 109.8054 calculate D2E/DX2 analytically ! ! A8 A(4,1,13) 99.4841 calculate D2E/DX2 analytically ! ! A9 A(1,4,5) 122.2855 calculate D2E/DX2 analytically ! ! A10 A(1,4,6) 122.0577 calculate D2E/DX2 analytically ! ! A11 A(1,4,14) 109.7529 calculate D2E/DX2 analytically ! ! A12 A(1,4,16) 98.4499 calculate D2E/DX2 analytically ! ! A13 A(5,4,6) 114.07 calculate D2E/DX2 analytically ! ! A14 A(5,4,14) 85.6485 calculate D2E/DX2 analytically ! ! A15 A(5,4,16) 69.9 calculate D2E/DX2 analytically ! ! A16 A(6,4,14) 85.8113 calculate D2E/DX2 analytically ! ! A17 A(6,4,16) 112.7817 calculate D2E/DX2 analytically ! ! A18 A(8,7,9) 116.6066 calculate D2E/DX2 analytically ! ! A19 A(8,7,14) 121.6998 calculate D2E/DX2 analytically ! ! A20 A(9,7,14) 121.0296 calculate D2E/DX2 analytically ! ! A21 A(7,8,10) 116.5506 calculate D2E/DX2 analytically ! ! A22 A(7,8,11) 121.8233 calculate D2E/DX2 analytically ! ! A23 A(10,8,11) 121.0173 calculate D2E/DX2 analytically ! ! A24 A(1,11,8) 97.2875 calculate D2E/DX2 analytically ! ! A25 A(1,11,12) 103.5934 calculate D2E/DX2 analytically ! ! A26 A(8,11,12) 122.209 calculate D2E/DX2 analytically ! ! A27 A(8,11,13) 123.3783 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 113.2405 calculate D2E/DX2 analytically ! ! A29 A(3,13,11) 89.43 calculate D2E/DX2 analytically ! ! A30 A(4,14,7) 98.6092 calculate D2E/DX2 analytically ! ! A31 A(4,14,15) 102.0406 calculate D2E/DX2 analytically ! ! A32 A(7,14,15) 122.0126 calculate D2E/DX2 analytically ! ! A33 A(7,14,16) 123.0874 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 113.2718 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 166.0179 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 1.2367 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,14) -96.4247 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,16) -122.4701 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) -1.5315 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) -166.3127 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,14) 96.0259 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,16) 69.9805 calculate D2E/DX2 analytically ! ! D9 D(11,1,4,5) -98.3418 calculate D2E/DX2 analytically ! ! D10 D(11,1,4,6) 96.877 calculate D2E/DX2 analytically ! ! D11 D(11,1,4,14) -0.7843 calculate D2E/DX2 analytically ! ! D12 D(11,1,4,16) -26.8297 calculate D2E/DX2 analytically ! ! D13 D(13,1,4,5) -72.3077 calculate D2E/DX2 analytically ! ! D14 D(13,1,4,6) 122.9111 calculate D2E/DX2 analytically ! ! D15 D(13,1,4,14) 25.2497 calculate D2E/DX2 analytically ! ! D16 D(13,1,4,16) -0.7957 calculate D2E/DX2 analytically ! ! D17 D(2,1,11,8) 71.0199 calculate D2E/DX2 analytically ! ! D18 D(2,1,11,12) -54.6954 calculate D2E/DX2 analytically ! ! D19 D(3,1,11,8) -174.0712 calculate D2E/DX2 analytically ! ! D20 D(3,1,11,12) 60.2135 calculate D2E/DX2 analytically ! ! D21 D(4,1,11,8) -51.2557 calculate D2E/DX2 analytically ! ! D22 D(4,1,11,12) -176.971 calculate D2E/DX2 analytically ! ! D23 D(11,3,13,1) 53.1503 calculate D2E/DX2 analytically ! ! D24 D(1,4,14,7) 52.8499 calculate D2E/DX2 analytically ! ! D25 D(1,4,14,15) 178.3357 calculate D2E/DX2 analytically ! ! D26 D(5,4,14,7) 175.6594 calculate D2E/DX2 analytically ! ! D27 D(5,4,14,15) -58.8548 calculate D2E/DX2 analytically ! ! D28 D(6,4,14,7) -69.7771 calculate D2E/DX2 analytically ! ! D29 D(6,4,14,15) 55.7087 calculate D2E/DX2 analytically ! ! D30 D(9,7,8,10) 0.1165 calculate D2E/DX2 analytically ! ! D31 D(9,7,8,11) -171.0201 calculate D2E/DX2 analytically ! ! D32 D(14,7,8,10) 170.8645 calculate D2E/DX2 analytically ! ! D33 D(14,7,8,11) -0.2721 calculate D2E/DX2 analytically ! ! D34 D(8,7,14,4) -61.674 calculate D2E/DX2 analytically ! ! D35 D(8,7,14,15) -171.7624 calculate D2E/DX2 analytically ! ! D36 D(8,7,14,16) 23.7689 calculate D2E/DX2 analytically ! ! D37 D(9,7,14,4) 108.6686 calculate D2E/DX2 analytically ! ! D38 D(9,7,14,15) -1.4199 calculate D2E/DX2 analytically ! ! D39 D(9,7,14,16) -165.8886 calculate D2E/DX2 analytically ! ! D40 D(7,8,11,1) 59.8626 calculate D2E/DX2 analytically ! ! D41 D(7,8,11,12) 170.9996 calculate D2E/DX2 analytically ! ! D42 D(7,8,11,13) -22.2166 calculate D2E/DX2 analytically ! ! D43 D(10,8,11,1) -110.8825 calculate D2E/DX2 analytically ! ! D44 D(10,8,11,12) 0.2545 calculate D2E/DX2 analytically ! ! D45 D(10,8,11,13) 167.0382 calculate D2E/DX2 analytically ! ! D46 D(8,11,13,3) 114.4202 calculate D2E/DX2 analytically ! ! D47 D(12,11,13,3) -77.733 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 1.408298 0.885644 -0.252196 2 1 0 1.085985 1.420932 -1.135773 3 1 0 1.744510 1.524698 0.553123 4 6 0 1.603307 -0.451165 -0.248575 5 1 0 2.129881 -0.956722 0.551294 6 1 0 1.465544 -1.054742 -1.137534 7 6 0 -1.118734 -0.904309 -0.296031 8 6 0 -1.357318 0.522116 -0.303420 9 1 0 -1.596493 -1.483394 -1.086657 10 1 0 -1.998093 0.905093 -1.098520 11 6 0 -0.681320 1.361962 0.511586 12 1 0 -0.748258 2.436894 0.415164 13 1 0 -0.201081 1.043974 1.429853 14 6 0 -0.201958 -1.467680 0.524543 15 1 0 0.074873 -2.510801 0.445116 16 1 0 0.129489 -1.005345 1.448488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082186 0.000000 3 H 1.081650 1.815707 0.000000 4 C 1.350963 2.135296 2.136982 0.000000 5 H 2.135554 3.096636 2.511167 1.082894 0.000000 6 H 2.133588 2.504602 3.096717 1.083297 1.817441 7 C 3.097054 3.312506 3.849585 2.759909 3.357708 8 C 2.789876 2.733205 3.370486 3.116983 3.883047 9 H 3.916304 3.953885 4.785373 3.465054 4.104404 10 H 3.510006 3.127142 4.137501 3.941056 4.819586 11 C 2.275246 2.416741 2.431637 3.014099 3.644273 12 H 2.739065 2.608071 2.658012 3.783027 4.451836 13 H 2.333336 2.895008 2.187482 2.882426 3.195001 14 C 2.955399 3.572048 3.569857 2.211334 2.387314 15 H 3.714849 4.356614 4.368593 2.656957 2.578661 16 H 2.846668 3.671527 3.132266 2.315011 2.192918 6 7 8 9 10 6 H 0.000000 7 C 2.721994 0.000000 8 C 3.339278 1.446259 0.000000 9 H 3.092313 1.090267 2.166272 0.000000 10 H 3.979856 2.165917 1.090618 2.422043 0.000000 11 C 3.628923 2.445314 1.351499 3.389391 2.129568 12 H 4.416255 3.436086 2.133938 4.282946 2.489928 13 H 3.711297 2.759813 2.147895 3.829828 3.105030 14 C 2.390310 1.353221 2.445336 2.130948 3.389762 15 H 2.561026 2.134201 3.436577 2.489048 4.283495 16 H 2.911184 2.147467 2.759151 3.103950 3.829312 11 12 13 14 15 11 C 0.000000 12 H 1.081322 0.000000 13 H 1.083956 1.808099 0.000000 14 C 2.869988 3.944123 2.669830 0.000000 15 H 3.946459 5.015788 3.698957 1.082149 0.000000 16 H 2.671954 3.699623 2.075893 1.085028 1.810010 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.408297 -0.885646 -0.252196 2 1 0 -1.085983 -1.420934 -1.135773 3 1 0 -1.744508 -1.524700 0.553123 4 6 0 -1.603307 0.451163 -0.248575 5 1 0 -2.129882 0.956719 0.551294 6 1 0 -1.465545 1.054740 -1.137534 7 6 0 1.118733 0.904310 -0.296031 8 6 0 1.357319 -0.522114 -0.303420 9 1 0 1.596491 1.483396 -1.086657 10 1 0 1.998094 -0.905091 -1.098520 11 6 0 0.681322 -1.361961 0.511586 12 1 0 0.748261 -2.436893 0.415164 13 1 0 0.201083 -1.043974 1.429853 14 6 0 0.201956 1.467680 0.524543 15 1 0 -0.074876 2.510801 0.445116 16 1 0 -0.129490 1.005345 1.448488 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3161516 3.7068345 2.3721969 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.661295082073 -1.673628257458 -0.476581207485 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -2.052210475164 -2.685175192186 -2.146299754802 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -3.296642123295 -2.881266123031 1.045251152124 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 -3.029811951677 0.852574168061 -0.469738509158 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 -4.024893835575 1.807937156073 1.041794843027 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 -2.769479085120 1.993169734758 -2.149627562522 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 13 - 16 2.114098953662 1.708898877442 -0.559417352520 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 C8 Shell 8 SP 6 bf 17 - 20 2.564960858460 -0.986653138737 -0.573380538916 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 3.016931206334 2.803212102387 -2.053483966059 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 3.775851056967 -1.710373218358 -2.075901787174 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 1.287511824035 -2.573733724166 0.966757597742 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 1.414008938243 -4.605060652093 0.784546424557 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 0.379990858781 -1.972824663965 2.702030744609 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 0.381642012006 2.773513538740 0.991242779246 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -0.141495311690 4.744725875833 0.841147501690 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 -0.244700915961 1.899826197286 2.737245791095 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 143.3213034964 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) = 0.105292080879 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 1.0050 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=1.61D-02 Max=1.13D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.39D-03 Max=2.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.04D-04 Max=4.41D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.69D-05 Max=6.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.12D-05 Max=1.09D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.24D-06 Max=1.71D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.11D-07 Max=2.79D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 39 RMS=5.39D-08 Max=4.19D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=9.59D-09 Max=8.35D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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 -- -1.05751 -0.95973 -0.93451 -0.80534 -0.75248 Alpha occ. eigenvalues -- -0.66188 -0.62069 -0.58849 -0.53845 -0.51624 Alpha occ. eigenvalues -- -0.50886 -0.46051 -0.45316 -0.43909 -0.42927 Alpha occ. eigenvalues -- -0.34116 -0.33381 Alpha virt. eigenvalues -- 0.01598 0.04057 0.09044 0.17459 0.19493 Alpha virt. eigenvalues -- 0.20980 0.21612 0.21716 0.21994 0.22098 Alpha virt. eigenvalues -- 0.22904 0.23570 0.23769 0.23839 0.24659 Alpha virt. eigenvalues -- 0.24682 0.24892 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05751 -0.95973 -0.93451 -0.80534 -0.75248 1 1 C 1S 0.26971 0.50830 -0.13642 -0.12144 -0.41020 2 1PX 0.03143 -0.05576 -0.03076 0.05148 -0.02567 3 1PY 0.07252 0.15317 0.05462 -0.06146 0.29172 4 1PZ 0.01158 -0.00155 -0.00699 0.05291 -0.00340 5 2 H 1S 0.11642 0.18858 -0.08688 -0.05353 -0.27787 6 3 H 1S 0.11133 0.20119 -0.08433 -0.01373 -0.29534 7 4 C 1S 0.27526 0.52220 0.05695 -0.10210 0.41120 8 1PX 0.05212 -0.00935 0.01902 0.03100 -0.06659 9 1PY -0.05650 -0.15265 0.08855 0.08738 0.28414 10 1PZ 0.01198 -0.00167 0.00984 0.05561 0.00101 11 5 H 1S 0.11431 0.21148 0.05288 -0.00034 0.29440 12 6 H 1S 0.11938 0.19896 0.05666 -0.04226 0.27794 13 7 C 1S 0.42280 -0.26704 0.31865 -0.28525 -0.16246 14 1PX -0.07733 -0.02673 -0.11344 -0.17804 0.00275 15 1PY -0.06899 0.06456 0.18921 0.17461 -0.10936 16 1PZ 0.06528 -0.01257 0.07373 0.18582 -0.01361 17 8 C 1S 0.41876 -0.30836 -0.28829 -0.27721 0.17269 18 1PX -0.09334 0.00360 0.04694 -0.11084 0.04140 19 1PY 0.04276 -0.03932 0.22250 -0.23032 -0.09775 20 1PZ 0.06490 -0.02308 -0.07077 0.18476 -0.00223 21 9 H 1S 0.14114 -0.10721 0.14372 -0.19828 -0.10163 22 10 H 1S 0.13948 -0.12544 -0.13053 -0.19394 0.11405 23 11 C 1S 0.34704 -0.14466 -0.46452 0.36348 0.01896 24 1PX 0.02431 -0.09609 -0.05209 -0.05584 0.14105 25 1PY 0.10637 -0.05979 -0.00819 -0.09746 0.04733 26 1PZ -0.06206 0.04804 0.06652 0.11982 -0.06790 27 12 H 1S 0.11843 -0.04208 -0.21773 0.21610 -0.01573 28 13 H 1S 0.16124 -0.02335 -0.17106 0.23386 -0.05990 29 14 C 1S 0.35771 -0.07541 0.47478 0.35810 -0.03455 30 1PX 0.05601 -0.10833 0.06585 -0.08746 -0.15159 31 1PY -0.09176 0.02469 0.01043 0.07329 0.00336 32 1PZ -0.06408 0.03728 -0.07029 0.12446 0.05688 33 15 H 1S 0.12376 -0.00951 0.22092 0.21431 0.01244 34 16 H 1S 0.16547 0.00192 0.16964 0.23365 0.04303 6 7 8 9 10 O O O O O Eigenvalues -- -0.66188 -0.62069 -0.58849 -0.53845 -0.51624 1 1 C 1S -0.14033 0.02372 -0.00482 -0.02441 0.00720 2 1PX 0.00522 0.00458 -0.17743 0.15512 -0.00392 3 1PY 0.10148 -0.07054 -0.06916 -0.18974 0.55736 4 1PZ 0.02970 -0.13042 0.44072 -0.20763 -0.05239 5 2 H 1S -0.11425 0.11161 -0.24746 0.20071 -0.17076 6 3 H 1S -0.08049 -0.02412 0.28146 -0.05713 -0.26190 7 4 C 1S 0.14381 0.00923 -0.00396 -0.02437 0.01143 8 1PX -0.03600 -0.01212 -0.19195 0.09185 0.16099 9 1PY 0.09154 0.06080 0.01359 0.22690 -0.53378 10 1PZ -0.04880 -0.12950 0.44208 -0.20313 -0.03872 11 5 H 1S 0.07218 -0.03313 0.28363 -0.05572 -0.25235 12 6 H 1S 0.12479 0.10257 -0.24814 0.19766 -0.18005 13 7 C 1S 0.27998 -0.00862 0.02704 -0.01821 -0.00281 14 1PX 0.04295 0.07366 0.19340 0.20141 0.10672 15 1PY 0.16971 0.32274 -0.00476 -0.25034 0.01124 16 1PZ -0.12366 -0.22758 -0.14512 -0.19605 -0.01346 17 8 C 1S -0.27950 -0.00196 0.01851 -0.01366 -0.02346 18 1PX -0.09475 0.17640 0.17504 0.10692 0.16170 19 1PY 0.13827 -0.28164 0.07255 0.30265 0.02924 20 1PZ 0.11825 -0.23452 -0.13986 -0.19141 -0.09808 21 9 H 1S 0.25793 0.23663 0.14138 0.06503 0.04717 22 10 H 1S -0.25246 0.24321 0.13180 0.06660 0.10397 23 11 C 1S 0.24412 0.05782 -0.00413 -0.00329 0.02423 24 1PX -0.13862 0.08833 -0.06422 -0.24710 -0.00360 25 1PY -0.15301 -0.33934 -0.11408 -0.08906 -0.15688 26 1PZ 0.24761 -0.15614 0.14561 0.29064 0.14202 27 12 H 1S 0.19775 0.25970 0.06406 0.03955 0.11292 28 13 H 1S 0.24073 -0.15437 0.10112 0.23552 0.07143 29 14 C 1S -0.24245 0.06481 -0.01108 -0.00325 0.04442 30 1PX 0.17548 -0.02960 -0.09420 -0.26362 0.00427 31 1PY -0.08836 0.35723 0.08262 0.01389 -0.03258 32 1PZ -0.25741 -0.14631 0.14432 0.28812 0.17961 33 15 H 1S -0.19017 0.26745 0.05854 0.04878 -0.01580 34 16 H 1S -0.24670 -0.14988 0.09683 0.22937 0.13970 11 12 13 14 15 O O O O O Eigenvalues -- -0.50886 -0.46051 -0.45316 -0.43909 -0.42927 1 1 C 1S 0.01394 0.00683 0.02189 -0.00877 -0.00481 2 1PX 0.00152 0.07603 -0.28500 0.14558 0.16762 3 1PY 0.10982 -0.00131 -0.10312 -0.03157 0.03039 4 1PZ 0.02315 -0.24551 -0.16799 0.03964 -0.40056 5 2 H 1S -0.05531 0.18485 0.07364 0.01569 0.29443 6 3 H 1S -0.02917 -0.17122 0.02876 0.00246 -0.30561 7 4 C 1S -0.01015 -0.00509 0.02247 -0.00477 0.00461 8 1PX 0.02382 -0.10001 -0.30474 0.13937 -0.16874 9 1PY -0.10728 -0.01452 0.01888 0.07458 -0.02285 10 1PZ -0.03812 0.22449 -0.19270 0.02064 0.40115 11 5 H 1S -0.06886 0.17362 0.01940 -0.01293 0.30559 12 6 H 1S -0.01659 -0.17109 0.09565 0.03095 -0.29632 13 7 C 1S -0.05564 0.07789 0.01905 -0.05041 -0.02130 14 1PX 0.17962 0.24383 0.30420 -0.06658 -0.10626 15 1PY 0.04579 0.06175 0.16662 0.41577 0.00547 16 1PZ -0.23077 -0.20572 0.29358 -0.16844 0.12156 17 8 C 1S 0.05121 -0.07518 0.02242 -0.05168 0.01966 18 1PX -0.13026 -0.22755 0.35945 0.06759 0.10191 19 1PY -0.01327 -0.02528 -0.05813 -0.41450 0.01403 20 1PZ 0.21999 0.22859 0.26683 -0.15968 -0.12789 21 9 H 1S 0.16802 0.27998 0.02076 0.23533 -0.12901 22 10 H 1S -0.14151 -0.28072 0.04570 0.22461 0.14217 23 11 C 1S 0.05622 0.04054 0.00005 -0.00618 -0.00043 24 1PX -0.00212 0.15093 0.28552 -0.09072 -0.12285 25 1PY 0.47268 -0.04432 0.06640 0.30880 0.06229 26 1PZ 0.10639 -0.30566 0.25073 0.05993 0.19210 27 12 H 1S -0.32518 0.08740 -0.05635 -0.26855 -0.07096 28 13 H 1S 0.17678 -0.23609 0.07442 0.17190 0.16516 29 14 C 1S -0.04328 -0.04105 0.00181 -0.00680 0.00015 30 1PX -0.15079 -0.10419 0.31420 0.00170 0.09817 31 1PY 0.46928 -0.09022 0.03318 -0.33079 0.08120 32 1PZ -0.04083 0.32052 0.23494 0.06496 -0.19015 33 15 H 1S 0.34127 -0.09007 -0.05152 -0.27423 0.05457 34 16 H 1S -0.14019 0.23763 0.06289 0.18162 -0.15812 16 17 18 19 20 O O V V V Eigenvalues -- -0.34116 -0.33381 0.01598 0.04057 0.09044 1 1 C 1S 0.06575 -0.01022 0.02638 -0.03385 0.03323 2 1PX 0.42551 0.36285 0.17867 -0.53361 0.32470 3 1PY -0.02032 0.04803 -0.00083 -0.04057 0.01933 4 1PZ 0.14058 0.16605 0.07269 -0.20825 0.13135 5 2 H 1S 0.05489 -0.03909 0.02530 0.02388 0.00175 6 3 H 1S 0.02590 -0.01382 0.02981 0.03134 0.00293 7 4 C 1S 0.03437 0.06498 0.02011 0.04640 -0.04007 8 1PX 0.51217 0.12962 0.05795 0.53855 -0.32741 9 1PY 0.13090 0.08337 0.02918 0.12786 -0.08102 10 1PZ 0.21610 0.02743 0.02872 0.21722 -0.13786 11 5 H 1S 0.00331 0.03326 0.03983 -0.03004 -0.00535 12 6 H 1S -0.00569 0.06759 0.03227 -0.02184 -0.00379 13 7 C 1S 0.00496 0.00278 -0.00639 0.01398 0.04888 14 1PX 0.12649 0.36811 -0.30752 0.26278 0.33968 15 1PY 0.00636 0.09150 -0.09584 0.03925 0.05544 16 1PZ 0.08222 0.34544 -0.26000 0.20383 0.29959 17 8 C 1S 0.00401 0.00188 -0.00473 -0.01442 -0.04743 18 1PX 0.37865 -0.12420 -0.28177 -0.31376 -0.33533 19 1PY 0.04598 0.00626 -0.00074 -0.04697 -0.05677 20 1PZ 0.33112 -0.13512 -0.22884 -0.24736 -0.29383 21 9 H 1S 0.00361 -0.04048 -0.02180 -0.00920 -0.00384 22 10 H 1S -0.03285 0.02678 -0.02251 0.00438 0.00550 23 11 C 1S -0.05859 0.00970 -0.04588 0.00997 -0.02770 24 1PX 0.33508 -0.37080 0.47584 0.13349 0.34053 25 1PY -0.06639 0.02370 -0.03285 0.00283 -0.01873 26 1PZ 0.14276 -0.25499 0.29917 0.09714 0.19182 27 12 H 1S 0.03472 -0.01542 0.00462 -0.00298 -0.01643 28 13 H 1S -0.08116 -0.02332 0.00766 0.05019 0.01258 29 14 C 1S -0.02748 -0.06111 -0.04917 -0.01721 0.03390 30 1PX -0.11505 0.42759 0.44834 -0.04116 -0.33553 31 1PY -0.01990 0.21166 0.18261 -0.00517 -0.13281 32 1PZ -0.12898 0.25227 0.30328 -0.03568 -0.20098 33 15 H 1S 0.00327 0.03410 0.00653 -0.00147 0.01710 34 16 H 1S -0.07058 -0.05304 0.01887 -0.05265 -0.01246 21 22 23 24 25 V V V V V Eigenvalues -- 0.17459 0.19493 0.20980 0.21612 0.21716 1 1 C 1S 0.00495 0.00940 -0.02322 0.09704 0.02190 2 1PX -0.00189 0.00426 0.15413 -0.03296 0.01125 3 1PY 0.00435 -0.00689 0.04375 0.58757 0.01468 4 1PZ 0.00150 -0.00124 -0.39245 0.00857 -0.05207 5 2 H 1S -0.00039 -0.01374 -0.36291 0.22450 -0.06090 6 3 H 1S 0.00174 -0.00115 0.40520 0.23575 0.04837 7 4 C 1S -0.00399 0.00837 -0.02499 -0.08500 0.01355 8 1PX -0.00030 0.00341 0.16897 -0.14443 0.00007 9 1PY 0.00517 0.00630 0.00358 0.57966 0.04581 10 1PZ -0.00024 -0.00261 -0.40507 -0.00540 -0.05614 11 5 H 1S -0.00414 0.00024 0.41799 -0.25041 0.02588 12 6 H 1S 0.00071 -0.01252 -0.37081 -0.23308 -0.08626 13 7 C 1S -0.21953 0.01559 0.03822 -0.03084 -0.26716 14 1PX -0.11182 -0.26717 -0.01912 -0.04213 0.13886 15 1PY 0.57345 -0.02170 0.02282 -0.00778 -0.12052 16 1PZ 0.02570 0.29924 0.01669 0.03512 -0.12184 17 8 C 1S 0.22218 0.00648 0.03389 0.05592 -0.22214 18 1PX -0.08456 -0.25302 -0.00751 0.03429 0.07857 19 1PY 0.57691 -0.07043 -0.02474 -0.00892 0.16535 20 1PZ -0.01685 0.29742 0.01268 -0.02618 -0.11258 21 9 H 1S -0.07688 0.35883 -0.01798 0.07413 0.11541 22 10 H 1S 0.07819 0.36082 -0.01802 -0.08632 0.09386 23 11 C 1S 0.00961 -0.09383 -0.03011 -0.05673 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0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.04467 17 8 C 1S 0.00000 1.10255 18 1PX 0.00000 0.00000 1.00990 19 1PY 0.00000 0.00000 0.00000 0.98000 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04058 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 0.86282 22 10 H 1S 0.00000 0.86346 23 11 C 1S 0.00000 0.00000 1.12308 24 1PX 0.00000 0.00000 0.00000 1.01033 25 1PY 0.00000 0.00000 0.00000 0.00000 1.08963 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 1.06919 27 12 H 1S 0.00000 0.86054 28 13 H 1S 0.00000 0.00000 0.84630 29 14 C 1S 0.00000 0.00000 0.00000 1.12335 30 1PX 0.00000 0.00000 0.00000 0.00000 0.99582 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 1.09740 32 1PZ 0.00000 1.06639 33 15 H 1S 0.00000 0.00000 0.86126 34 16 H 1S 0.00000 0.00000 0.00000 0.84660 Gross orbital populations: 1 1 1 C 1S 1.11781 2 1PX 1.02596 3 1PY 1.02926 4 1PZ 1.11873 5 2 H 1S 0.85412 6 3 H 1S 0.86158 7 4 C 1S 1.11760 8 1PX 1.02330 9 1PY 1.02723 10 1PZ 1.11694 11 5 H 1S 0.86145 12 6 H 1S 0.85460 13 7 C 1S 1.10290 14 1PX 0.99877 15 1PY 0.99587 16 1PZ 1.04467 17 8 C 1S 1.10255 18 1PX 1.00990 19 1PY 0.98000 20 1PZ 1.04058 21 9 H 1S 0.86282 22 10 H 1S 0.86346 23 11 C 1S 1.12308 24 1PX 1.01033 25 1PY 1.08963 26 1PZ 1.06919 27 12 H 1S 0.86054 28 13 H 1S 0.84630 29 14 C 1S 1.12335 30 1PX 0.99582 31 1PY 1.09740 32 1PZ 1.06639 33 15 H 1S 0.86126 34 16 H 1S 0.84660 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.291759 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.854123 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.861584 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.285076 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861451 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854604 7 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.142217 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.133032 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862815 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.863461 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.292226 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860537 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 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 0.846300 0.000000 0.000000 0.000000 14 C 0.000000 4.282958 0.000000 0.000000 15 H 0.000000 0.000000 0.861262 0.000000 16 H 0.000000 0.000000 0.000000 0.846596 Mulliken charges: 1 1 C -0.291759 2 H 0.145877 3 H 0.138416 4 C -0.285076 5 H 0.138549 6 H 0.145396 7 C -0.142217 8 C -0.133032 9 H 0.137185 10 H 0.136539 11 C -0.292226 12 H 0.139463 13 H 0.153700 14 C -0.282958 15 H 0.138738 16 H 0.153404 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007466 4 C -0.001131 7 C -0.005032 8 C 0.003508 11 C 0.000937 14 C 0.009184 APT charges: 1 1 C -0.291759 2 H 0.145877 3 H 0.138416 4 C -0.285076 5 H 0.138549 6 H 0.145396 7 C -0.142217 8 C -0.133032 9 H 0.137185 10 H 0.136539 11 C -0.292226 12 H 0.139463 13 H 0.153700 14 C -0.282958 15 H 0.138738 16 H 0.153404 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.007466 4 C -0.001131 7 C -0.005032 8 C 0.003508 11 C 0.000937 14 C 0.009184 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2532 Y= 0.0028 Z= 0.1187 Tot= 0.2797 N-N= 1.433213034964D+02 E-N=-2.446116979060D+02 KE=-2.101799230310D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057508 -1.071530 2 O -0.959726 -0.975812 3 O -0.934511 -0.943427 4 O -0.805341 -0.816170 5 O -0.752481 -0.778845 6 O -0.661881 -0.682113 7 O -0.620692 -0.611473 8 O -0.588487 -0.585816 9 O -0.538447 -0.503007 10 O -0.516236 -0.491887 11 O -0.508860 -0.504290 12 O -0.460507 -0.478768 13 O -0.453162 -0.445227 14 O -0.439085 -0.446783 15 O -0.429274 -0.460351 16 O -0.341157 -0.358412 17 O -0.333812 -0.355087 18 V 0.015979 -0.263474 19 V 0.040570 -0.251205 20 V 0.090436 -0.220356 21 V 0.174593 -0.177230 22 V 0.194929 -0.203586 23 V 0.209795 -0.237595 24 V 0.216119 -0.165607 25 V 0.217157 -0.194542 26 V 0.219940 -0.164559 27 V 0.220981 -0.237825 28 V 0.229044 -0.244472 29 V 0.235704 -0.196733 30 V 0.237693 -0.232589 31 V 0.238387 -0.202285 32 V 0.246591 -0.208958 33 V 0.246817 -0.217669 34 V 0.248918 -0.209385 Total kinetic energy from orbitals=-2.101799230310D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.446 -2.690 55.563 -13.202 -2.207 26.390 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 0.018735023 -0.004259581 -0.006808851 2 1 0.000012150 -0.000013199 -0.000029727 3 1 0.000000030 -0.000003121 -0.000011958 4 6 0.019580105 0.011036065 -0.008354684 5 1 -0.000007201 -0.000004526 -0.000008651 6 1 0.000026719 -0.000002729 -0.000023786 7 6 -0.000000058 0.000009703 0.000000109 8 6 0.000015710 0.000005066 0.000004882 9 1 -0.000002971 -0.000003142 0.000000370 10 1 -0.000003021 0.000003131 -0.000000368 11 6 -0.018788840 0.004270975 0.006848295 12 1 -0.000005134 -0.000000589 0.000015879 13 1 0.000033788 0.000000819 -0.000021440 14 6 -0.019620936 -0.011041323 0.008389698 15 1 0.000004503 0.000003611 0.000005855 16 1 0.000020133 -0.000001158 -0.000005622 ------------------------------------------------------------------- Cartesian Forces: Max 0.019620936 RMS 0.006432222 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019360214 RMS 0.002781868 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 --- -0.00528 0.00158 0.00533 0.00783 0.01035 Eigenvalues --- 0.01112 0.01300 0.01468 0.01605 0.01857 Eigenvalues --- 0.02074 0.02129 0.02518 0.02564 0.03034 Eigenvalues --- 0.03306 0.03954 0.04290 0.04548 0.05415 Eigenvalues --- 0.05802 0.06013 0.06511 0.08054 0.09031 Eigenvalues --- 0.10758 0.10995 0.12075 0.21897 0.22757 Eigenvalues --- 0.25128 0.26086 0.26419 0.27117 0.27288 Eigenvalues --- 0.27385 0.27682 0.27929 0.40299 0.61747 Eigenvalues --- 0.63153 0.71270 Eigenvectors required to have negative eigenvalues: R9 R4 D36 D42 D1 1 -0.49755 -0.46884 0.25449 -0.22664 -0.20031 D6 D39 D45 D46 A29 1 0.19982 0.18782 -0.16528 0.15482 -0.15423 RFO step: Lambda0=1.904679701D-02 Lambda=-5.71444166D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.500 Iteration 1 RMS(Cart)= 0.02965520 RMS(Int)= 0.00156267 Iteration 2 RMS(Cart)= 0.00121302 RMS(Int)= 0.00089439 Iteration 3 RMS(Cart)= 0.00000180 RMS(Int)= 0.00089439 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00089439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04504 0.00001 0.00000 0.00110 0.00110 2.04613 R2 2.04402 -0.00126 0.00000 0.00013 0.00020 2.04422 R3 2.55295 -0.00112 0.00000 0.02074 0.02048 2.57343 R4 4.29959 0.01511 0.00000 -0.17214 -0.17244 4.12715 R5 4.40937 0.00392 0.00000 -0.02487 -0.02470 4.38467 R6 4.13374 0.00185 0.00000 0.05030 0.05004 4.18378 R7 2.04637 -0.00001 0.00000 0.00069 0.00069 2.04706 R8 2.04713 0.00002 0.00000 0.00118 0.00118 2.04832 R9 4.17881 0.01936 0.00000 -0.13125 -0.13127 4.04754 R10 4.37474 0.00408 0.00000 -0.02217 -0.02227 4.35247 R11 2.73303 0.00112 0.00000 -0.02394 -0.02368 2.70935 R12 2.06031 0.00000 0.00000 -0.00105 -0.00105 2.05926 R13 2.55722 0.00038 0.00000 0.01718 0.01727 2.57448 R14 2.06097 0.00000 0.00000 -0.00105 -0.00105 2.05992 R15 2.55396 0.00078 0.00000 0.01716 0.01734 2.57131 R16 2.04340 0.00000 0.00000 0.00125 0.00125 2.04465 R17 2.04838 0.00026 0.00000 0.00052 0.00104 2.04942 R18 2.04496 0.00000 0.00000 0.00157 0.00157 2.04654 R19 2.05041 -0.00082 0.00000 -0.00016 -0.00006 2.05034 A1 1.99131 0.00000 0.00000 0.00150 -0.00233 1.98898 A2 2.13487 -0.00079 0.00000 -0.01499 -0.01719 2.11768 A3 1.46761 0.00077 0.00000 0.06839 0.06934 1.53695 A4 1.92793 -0.00019 0.00000 0.07621 0.07603 2.00396 A5 2.13857 0.00091 0.00000 -0.00848 -0.00914 2.12944 A6 1.48254 -0.00084 0.00000 0.04057 0.04086 1.52339 A7 1.91647 -0.00048 0.00000 0.00041 0.00000 1.91647 A8 1.73633 0.00065 0.00000 -0.00461 -0.00375 1.73258 A9 2.13428 0.00076 0.00000 -0.01018 -0.01179 2.12250 A10 2.13031 -0.00069 0.00000 -0.01625 -0.01882 2.11149 A11 1.91555 -0.00159 0.00000 0.00508 0.00474 1.92028 A12 1.71828 -0.00009 0.00000 0.00405 0.00481 1.72308 A13 1.99090 0.00000 0.00000 -0.00285 -0.00663 1.98427 A14 1.49485 0.00032 0.00000 0.04611 0.04672 1.54156 A15 1.21999 0.00045 0.00000 0.03956 0.03937 1.25935 A16 1.49769 0.00110 0.00000 0.06728 0.06821 1.56590 A17 1.96841 -0.00023 0.00000 0.07159 0.07169 2.04010 A18 2.03517 0.00014 0.00000 0.01367 0.01386 2.04903 A19 2.12406 -0.00010 0.00000 -0.01249 -0.01337 2.11069 A20 2.11236 0.00003 0.00000 -0.00585 -0.00563 2.10673 A21 2.03419 -0.00007 0.00000 0.01363 0.01378 2.04797 A22 2.12622 0.00034 0.00000 -0.01286 -0.01366 2.11256 A23 2.11215 -0.00017 0.00000 -0.00546 -0.00534 2.10681 A24 1.69799 0.00357 0.00000 0.04620 0.04679 1.74477 A25 1.80805 -0.00030 0.00000 -0.03317 -0.03364 1.77441 A26 2.13295 -0.00021 0.00000 -0.01059 -0.01059 2.12236 A27 2.15336 0.00075 0.00000 -0.00821 -0.01152 2.14184 A28 1.97642 -0.00028 0.00000 0.00150 0.00101 1.97743 A29 1.56085 0.00527 0.00000 -0.06633 -0.06543 1.49542 A30 1.72106 0.00334 0.00000 0.03750 0.03776 1.75882 A31 1.78094 -0.00011 0.00000 -0.01121 -0.01132 1.76962 A32 2.12952 -0.00007 0.00000 -0.01100 -0.01120 2.11832 A33 2.14828 0.00110 0.00000 -0.00552 -0.00725 2.14103 A34 1.97697 -0.00029 0.00000 -0.00274 -0.00419 1.97278 D1 2.89756 0.00024 0.00000 -0.13807 -0.13749 2.76007 D2 0.02158 -0.00011 0.00000 0.00024 0.00015 0.02173 D3 -1.68293 -0.00011 0.00000 -0.08083 -0.08049 -1.76342 D4 -2.13751 0.00068 0.00000 -0.08816 -0.08776 -2.22527 D5 -0.02673 -0.00044 0.00000 -0.01030 -0.01023 -0.03696 D6 -2.90270 -0.00079 0.00000 0.12801 0.12741 -2.77530 D7 1.67597 -0.00079 0.00000 0.04693 0.04676 1.72273 D8 1.22139 0.00000 0.00000 0.03960 0.03950 1.26089 D9 -1.71639 0.00056 0.00000 -0.05818 -0.05784 -1.77423 D10 1.69082 0.00021 0.00000 0.08013 0.07979 1.77062 D11 -0.01369 0.00021 0.00000 -0.00094 -0.00085 -0.01454 D12 -0.46827 0.00100 0.00000 -0.00827 -0.00812 -0.47639 D13 -1.26201 0.00007 0.00000 -0.05011 -0.05020 -1.31221 D14 2.14520 -0.00027 0.00000 0.08820 0.08743 2.23264 D15 0.44069 -0.00028 0.00000 0.00713 0.00679 0.44748 D16 -0.01389 0.00051 0.00000 -0.00020 -0.00048 -0.01436 D17 1.23953 0.00101 0.00000 0.01901 0.01801 1.25754 D18 -0.95461 -0.00005 0.00000 0.02343 0.02317 -0.93145 D19 -3.03811 0.00102 0.00000 0.00427 0.00396 -3.03416 D20 1.05092 -0.00004 0.00000 0.00869 0.00912 1.06004 D21 -0.89458 0.00162 0.00000 0.01032 0.00988 -0.88470 D22 -3.08873 0.00056 0.00000 0.01474 0.01504 -3.07368 D23 0.92765 0.00129 0.00000 -0.03334 -0.03563 0.89202 D24 0.92241 -0.00162 0.00000 -0.01029 -0.01052 0.91188 D25 3.11255 -0.00050 0.00000 -0.01206 -0.01249 3.10006 D26 3.06584 -0.00091 0.00000 -0.00305 -0.00385 3.06198 D27 -1.02721 0.00021 0.00000 -0.00481 -0.00582 -1.03303 D28 -1.21784 -0.00108 0.00000 -0.01913 -0.01874 -1.23658 D29 0.97230 0.00005 0.00000 -0.02089 -0.02071 0.95159 D30 0.00203 0.00006 0.00000 -0.00494 -0.00488 -0.00284 D31 -2.98486 -0.00063 0.00000 0.02937 0.02948 -2.95539 D32 2.98215 0.00054 0.00000 -0.03766 -0.03755 2.94460 D33 -0.00475 -0.00015 0.00000 -0.00336 -0.00319 -0.00794 D34 -1.07641 0.00194 0.00000 0.03840 0.03789 -1.03853 D35 -2.99782 -0.00030 0.00000 0.02957 0.02933 -2.96849 D36 0.41485 -0.00373 0.00000 0.12014 0.11977 0.53462 D37 1.89662 0.00245 0.00000 0.00597 0.00588 1.90250 D38 -0.02478 0.00021 0.00000 -0.00285 -0.00268 -0.02746 D39 -2.89530 -0.00322 0.00000 0.08772 0.08776 -2.80754 D40 1.04480 -0.00096 0.00000 -0.02174 -0.02116 1.02364 D41 2.98451 0.00117 0.00000 -0.03347 -0.03336 2.95114 D42 -0.38775 0.00256 0.00000 -0.12953 -0.12905 -0.51680 D43 -1.93527 -0.00169 0.00000 0.01246 0.01272 -1.92255 D44 0.00444 0.00043 0.00000 0.00073 0.00052 0.00496 D45 2.91537 0.00182 0.00000 -0.09533 -0.09517 2.82020 D46 1.99701 0.00012 0.00000 0.09942 0.09894 2.09595 D47 -1.35670 0.00139 0.00000 0.00976 0.00920 -1.34749 Item Value Threshold Converged? Maximum Force 0.019360 0.000450 NO RMS Force 0.002782 0.000300 NO Maximum Displacement 0.124053 0.001800 NO RMS Displacement 0.029870 0.001200 NO Predicted change in Energy= 6.762013D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.366532 0.891587 -0.231893 2 1 0 1.118911 1.422804 -1.142319 3 1 0 1.739590 1.527189 0.559958 4 6 0 1.564291 -0.455774 -0.229616 5 1 0 2.134507 -0.944623 0.550980 6 1 0 1.498350 -1.030909 -1.146000 7 6 0 -1.143080 -0.904512 -0.286328 8 6 0 -1.372216 0.510742 -0.297461 9 1 0 -1.628037 -1.497175 -1.061596 10 1 0 -2.015633 0.907563 -1.082816 11 6 0 -0.643384 1.345737 0.491861 12 1 0 -0.682612 2.420010 0.369037 13 1 0 -0.229522 1.037905 1.445856 14 6 0 -0.181980 -1.452105 0.508937 15 1 0 0.106777 -2.491206 0.410266 16 1 0 0.106136 -1.020079 1.461595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082767 0.000000 3 H 1.081753 1.814907 0.000000 4 C 1.361799 2.135520 2.141565 0.000000 5 H 2.138771 3.082760 2.503177 1.083259 0.000000 6 H 2.132829 2.482880 3.084211 1.083922 1.814355 7 C 3.086598 3.356445 3.865120 2.744893 3.383086 8 C 2.765879 2.784126 3.384032 3.092221 3.890379 9 H 3.919444 4.009803 4.808028 3.459431 4.130672 10 H 3.487602 3.177165 4.145400 3.924601 4.829445 11 C 2.183995 2.404614 2.390842 2.939353 3.600822 12 H 2.626059 2.554232 2.588560 3.698255 4.392040 13 H 2.320267 2.943649 2.213959 2.873334 3.212452 14 C 2.905101 3.561470 3.545593 2.141867 2.371796 15 H 3.666420 4.330636 4.340044 2.583946 2.554096 16 H 2.847976 3.711302 3.157482 2.303226 2.224680 6 7 8 9 10 6 H 0.000000 7 C 2.780677 0.000000 8 C 3.367025 1.433726 0.000000 9 H 3.162091 1.089713 2.163580 0.000000 10 H 4.013694 2.163182 1.090061 2.435867 0.000000 11 C 3.594170 2.432877 1.360677 3.385989 2.134167 12 H 4.354397 3.419646 2.136604 4.276082 2.484415 13 H 3.739418 2.758266 2.150070 3.830116 3.098606 14 C 2.395773 1.362357 2.433045 2.135342 3.385852 15 H 2.547725 2.136582 3.420525 2.482751 4.276160 16 H 2.955998 2.151541 2.761017 3.098624 3.832979 11 12 13 14 15 11 C 0.000000 12 H 1.081983 0.000000 13 H 1.084504 1.809708 0.000000 14 C 2.835684 3.906850 2.660869 0.000000 15 H 3.910439 4.974422 3.693259 1.082981 0.000000 16 H 2.664442 3.694593 2.085236 1.084995 1.808178 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429086 -0.796053 -0.248452 2 1 0 -1.208604 -1.345065 -1.155292 3 1 0 -1.854158 -1.402627 0.539947 4 6 0 -1.533081 0.561768 -0.250221 5 1 0 -2.076834 1.090570 0.523181 6 1 0 -1.417153 1.129016 -1.166561 7 6 0 1.199331 0.821882 -0.276705 8 6 0 1.330026 -0.605859 -0.283344 9 1 0 1.732867 1.377909 -1.047191 10 1 0 1.953225 -1.047932 -1.060794 11 6 0 0.536277 -1.386723 0.498741 12 1 0 0.502401 -2.461391 0.377803 13 1 0 0.134004 -1.048959 1.447552 14 6 0 0.269560 1.436379 0.506836 15 1 0 0.054581 2.492766 0.403500 16 1 0 -0.058494 1.027353 1.456727 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3938088 3.7866261 2.4113984 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7724257868 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 1\Mpg15_TS_REOPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999388 0.000763 0.005829 0.034495 Ang= 4.01 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) = 0.111507490085 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 1.0053 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 0.012755055 0.000627271 -0.005341755 2 1 -0.001574083 0.000267900 0.000261748 3 1 -0.000512923 0.000044958 0.000661739 4 6 0.015492256 0.004300223 -0.006600574 5 1 -0.001214157 -0.000428461 0.000888537 6 1 -0.001867858 -0.000890979 0.000436126 7 6 -0.000847685 0.004132226 -0.002364345 8 6 0.000301848 -0.004195477 -0.002453724 9 1 -0.000265944 0.000136691 0.000025457 10 1 -0.000174106 -0.000217878 0.000004616 11 6 -0.011632597 0.005434864 0.006544603 12 1 -0.000293734 0.000147103 0.000304303 13 1 0.000455255 -0.000214766 0.000071991 14 6 -0.010659894 -0.009627058 0.007284486 15 1 -0.000101213 -0.000114377 0.000053324 16 1 0.000139780 0.000597760 0.000223470 ------------------------------------------------------------------- Cartesian Forces: Max 0.015492256 RMS 0.004607901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011179478 RMS 0.001781244 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 --- -0.01831 0.00159 0.00538 0.00785 0.01050 Eigenvalues --- 0.01111 0.01307 0.01473 0.01604 0.01858 Eigenvalues --- 0.02071 0.02125 0.02550 0.02592 0.03028 Eigenvalues --- 0.03314 0.03951 0.04323 0.04629 0.05410 Eigenvalues --- 0.05805 0.06061 0.06490 0.08032 0.09046 Eigenvalues --- 0.10750 0.10985 0.12068 0.21872 0.22742 Eigenvalues --- 0.25115 0.26086 0.26417 0.27113 0.27286 Eigenvalues --- 0.27381 0.27681 0.27928 0.40159 0.61735 Eigenvalues --- 0.63140 0.71007 Eigenvectors required to have negative eigenvalues: R9 R4 D36 D42 D39 1 -0.51953 -0.48616 0.24672 -0.21523 0.19627 D6 D1 D45 A29 D46 1 0.18711 -0.18607 -0.16887 -0.16081 0.13645 RFO step: Lambda0=7.981130448D-03 Lambda=-1.21522369D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.717 Iteration 1 RMS(Cart)= 0.02491021 RMS(Int)= 0.00119103 Iteration 2 RMS(Cart)= 0.00090244 RMS(Int)= 0.00068754 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00068754 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04613 0.00027 0.00000 0.00078 0.00078 2.04691 R2 2.04422 -0.00017 0.00000 0.00131 0.00121 2.04543 R3 2.57343 0.00338 0.00000 0.03159 0.03153 2.60496 R4 4.12715 0.00893 0.00000 -0.17901 -0.17895 3.94820 R5 4.38467 0.00273 0.00000 0.00248 0.00200 4.38667 R6 4.18378 0.00117 0.00000 0.08501 0.08500 4.26878 R7 2.04706 0.00019 0.00000 0.00134 0.00134 2.04840 R8 2.04832 0.00022 0.00000 0.00083 0.00083 2.04915 R9 4.04754 0.01118 0.00000 -0.14782 -0.14771 3.89983 R10 4.35247 0.00298 0.00000 0.00729 0.00680 4.35926 R11 2.70935 -0.00141 0.00000 -0.03800 -0.03794 2.67142 R12 2.05926 0.00003 0.00000 -0.00054 -0.00054 2.05871 R13 2.57448 0.00310 0.00000 0.02717 0.02719 2.60168 R14 2.05992 0.00002 0.00000 -0.00064 -0.00064 2.05928 R15 2.57131 0.00337 0.00000 0.02689 0.02693 2.59823 R16 2.04465 0.00012 0.00000 0.00125 0.00125 2.04590 R17 2.04942 0.00016 0.00000 0.00096 0.00200 2.05142 R18 2.04654 0.00008 0.00000 0.00093 0.00093 2.04747 R19 2.05034 -0.00025 0.00000 0.00144 0.00218 2.05252 A1 1.98898 -0.00009 0.00000 -0.00142 -0.00434 1.98464 A2 2.11768 -0.00018 0.00000 -0.01322 -0.01490 2.10278 A3 1.53695 -0.00005 0.00000 0.05362 0.05462 1.59157 A4 2.00396 -0.00058 0.00000 0.05836 0.05782 2.06178 A5 2.12944 0.00063 0.00000 -0.01674 -0.01761 2.11182 A6 1.52339 -0.00064 0.00000 0.04374 0.04372 1.56712 A7 1.91647 -0.00044 0.00000 0.00173 0.00165 1.91812 A8 1.73258 0.00024 0.00000 -0.00447 -0.00352 1.72905 A9 2.12250 0.00065 0.00000 -0.01622 -0.01708 2.10542 A10 2.11149 -0.00005 0.00000 -0.01262 -0.01392 2.09757 A11 1.92028 -0.00097 0.00000 0.00495 0.00485 1.92514 A12 1.72308 -0.00017 0.00000 0.00231 0.00303 1.72611 A13 1.98427 -0.00013 0.00000 -0.00275 -0.00465 1.97962 A14 1.54156 -0.00021 0.00000 0.03732 0.03741 1.57897 A15 1.25935 -0.00009 0.00000 0.03270 0.03299 1.29235 A16 1.56590 -0.00006 0.00000 0.04288 0.04367 1.60956 A17 2.04010 -0.00074 0.00000 0.04525 0.04484 2.08495 A18 2.04903 -0.00039 0.00000 0.01628 0.01636 2.06539 A19 2.11069 0.00063 0.00000 -0.00969 -0.00993 2.10077 A20 2.10673 -0.00007 0.00000 -0.00855 -0.00845 2.09829 A21 2.04797 -0.00042 0.00000 0.01636 0.01644 2.06441 A22 2.11256 0.00068 0.00000 -0.01047 -0.01071 2.10185 A23 2.10681 -0.00010 0.00000 -0.00823 -0.00816 2.09864 A24 1.74477 0.00107 0.00000 0.01378 0.01379 1.75856 A25 1.77441 0.00016 0.00000 -0.01034 -0.01048 1.76393 A26 2.12236 0.00014 0.00000 -0.01393 -0.01444 2.10792 A27 2.14184 0.00049 0.00000 -0.01207 -0.01451 2.12733 A28 1.97743 -0.00023 0.00000 0.00014 -0.00121 1.97621 A29 1.49542 0.00296 0.00000 -0.08124 -0.08045 1.41497 A30 1.75882 0.00083 0.00000 0.00696 0.00697 1.76578 A31 1.76962 0.00022 0.00000 0.00213 0.00213 1.77175 A32 2.11832 0.00027 0.00000 -0.01322 -0.01369 2.10463 A33 2.14103 0.00054 0.00000 -0.01281 -0.01431 2.12672 A34 1.97278 -0.00002 0.00000 -0.00055 -0.00226 1.97052 D1 2.76007 0.00117 0.00000 -0.10306 -0.10259 2.65749 D2 0.02173 -0.00022 0.00000 -0.00852 -0.00848 0.01325 D3 -1.76342 0.00055 0.00000 -0.06008 -0.06022 -1.82364 D4 -2.22527 0.00096 0.00000 -0.06308 -0.06235 -2.28761 D5 -0.03696 -0.00009 0.00000 0.00846 0.00846 -0.02850 D6 -2.77530 -0.00148 0.00000 0.10300 0.10256 -2.67273 D7 1.72273 -0.00072 0.00000 0.05144 0.05083 1.77356 D8 1.26089 -0.00031 0.00000 0.04844 0.04870 1.30959 D9 -1.77423 0.00073 0.00000 -0.04040 -0.03964 -1.81387 D10 1.77062 -0.00066 0.00000 0.05413 0.05446 1.82508 D11 -0.01454 0.00011 0.00000 0.00258 0.00272 -0.01182 D12 -0.47639 0.00052 0.00000 -0.00042 0.00060 -0.47578 D13 -1.31221 0.00049 0.00000 -0.03733 -0.03779 -1.35000 D14 2.23264 -0.00090 0.00000 0.05720 0.05631 2.28895 D15 0.44748 -0.00013 0.00000 0.00565 0.00457 0.45205 D16 -0.01436 0.00028 0.00000 0.00265 0.00245 -0.01191 D17 1.25754 0.00065 0.00000 0.00036 -0.00044 1.25710 D18 -0.93145 0.00004 0.00000 0.01399 0.01386 -0.91759 D19 -3.03416 0.00060 0.00000 -0.00721 -0.00728 -3.04144 D20 1.06004 -0.00001 0.00000 0.00642 0.00702 1.06706 D21 -0.88470 0.00094 0.00000 -0.00748 -0.00789 -0.89259 D22 -3.07368 0.00033 0.00000 0.00615 0.00640 -3.06728 D23 0.89202 0.00076 0.00000 -0.04092 -0.04197 0.85005 D24 0.91188 -0.00104 0.00000 0.00023 0.00038 0.91226 D25 3.10006 -0.00035 0.00000 -0.01068 -0.01104 3.08901 D26 3.06198 -0.00062 0.00000 -0.00080 -0.00097 3.06101 D27 -1.03303 0.00008 0.00000 -0.01171 -0.01239 -1.04542 D28 -1.23658 -0.00074 0.00000 -0.00569 -0.00528 -1.24187 D29 0.95159 -0.00005 0.00000 -0.01660 -0.01670 0.93489 D30 -0.00284 0.00002 0.00000 -0.00356 -0.00354 -0.00638 D31 -2.95539 -0.00093 0.00000 0.01110 0.01118 -2.94421 D32 2.94460 0.00096 0.00000 -0.01571 -0.01570 2.92890 D33 -0.00794 0.00001 0.00000 -0.00104 -0.00098 -0.00892 D34 -1.03853 0.00045 0.00000 0.01286 0.01262 -1.02590 D35 -2.96849 -0.00054 0.00000 0.01089 0.01093 -2.95756 D36 0.53462 -0.00322 0.00000 0.10196 0.10175 0.63636 D37 1.90250 0.00139 0.00000 0.00305 0.00298 1.90548 D38 -0.02746 0.00039 0.00000 0.00108 0.00128 -0.02617 D39 -2.80754 -0.00229 0.00000 0.09215 0.09211 -2.71543 D40 1.02364 -0.00001 0.00000 -0.00101 -0.00061 1.02303 D41 2.95114 0.00102 0.00000 -0.00975 -0.00982 2.94132 D42 -0.51680 0.00250 0.00000 -0.10848 -0.10827 -0.62507 D43 -1.92255 -0.00096 0.00000 0.01152 0.01176 -1.91079 D44 0.00496 0.00006 0.00000 0.00279 0.00254 0.00750 D45 2.82020 0.00155 0.00000 -0.09595 -0.09590 2.72429 D46 2.09595 -0.00096 0.00000 0.06797 0.06792 2.16388 D47 -1.34749 0.00047 0.00000 -0.02555 -0.02580 -1.37329 Item Value Threshold Converged? Maximum Force 0.011179 0.000450 NO RMS Force 0.001781 0.000300 NO Maximum Displacement 0.097558 0.001800 NO RMS Displacement 0.024927 0.001200 NO Predicted change in Energy= 3.720870D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.314907 0.897593 -0.223176 2 1 0 1.115395 1.421029 -1.150263 3 1 0 1.739012 1.526335 0.549088 4 6 0 1.518042 -0.465837 -0.219732 5 1 0 2.130075 -0.931119 0.544411 6 1 0 1.491534 -1.023319 -1.149440 7 6 0 -1.140071 -0.895814 -0.289273 8 6 0 -1.361673 0.500308 -0.301427 9 1 0 -1.623907 -1.502884 -1.053614 10 1 0 -2.003097 0.914533 -1.078916 11 6 0 -0.601641 1.332861 0.485737 12 1 0 -0.634656 2.406423 0.349735 13 1 0 -0.263022 1.036660 1.473691 14 6 0 -0.153104 -1.436948 0.503509 15 1 0 0.135419 -2.475423 0.392891 16 1 0 0.075418 -1.037245 1.487241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083180 0.000000 3 H 1.082393 1.813224 0.000000 4 C 1.378484 2.142026 2.146780 0.000000 5 H 2.144267 3.071498 2.488380 1.083969 0.000000 6 H 2.139875 2.473119 3.073594 1.084364 1.812559 7 C 3.040986 3.346071 3.854709 2.693563 3.374927 8 C 2.707035 2.775629 3.374960 3.038563 3.867393 9 H 3.884397 4.007790 4.801463 3.412135 4.119827 10 H 3.426621 3.160161 4.126510 3.878407 4.808819 11 C 2.089299 2.373284 2.349490 2.868110 3.548425 12 H 2.530927 2.506725 2.539408 3.634319 4.338297 13 H 2.321327 2.988796 2.258940 2.880515 3.234599 14 C 2.851878 3.537242 3.516138 2.063701 2.338897 15 H 3.626013 4.303953 4.313928 2.515032 2.527149 16 H 2.864518 3.752478 3.196814 2.306822 2.263140 6 7 8 9 10 6 H 0.000000 7 C 2.771550 0.000000 8 C 3.343853 1.413652 0.000000 9 H 3.153591 1.089425 2.155766 0.000000 10 H 3.996585 2.155391 1.089723 2.447106 0.000000 11 C 3.550601 2.420236 1.374926 3.384683 2.141779 12 H 4.304804 3.401257 2.141458 4.269740 2.477784 13 H 3.768660 2.758934 2.155401 3.832566 3.091695 14 C 2.368156 1.376747 2.421058 2.142951 3.384673 15 H 2.515241 2.141818 3.402695 2.476577 4.269809 16 H 2.992936 2.157179 2.761998 3.092001 3.835991 11 12 13 14 15 11 C 0.000000 12 H 1.082645 0.000000 13 H 1.085565 1.810425 0.000000 14 C 2.805948 3.876472 2.659337 0.000000 15 H 3.880065 4.942398 3.696162 1.083472 0.000000 16 H 2.660606 3.695535 2.101383 1.086146 1.808192 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406630 -0.753914 -0.250960 2 1 0 -1.245254 -1.299361 -1.172766 3 1 0 -1.910992 -1.330759 0.513529 4 6 0 -1.463236 0.623403 -0.254214 5 1 0 -2.037581 1.154340 0.496268 6 1 0 -1.358517 1.171137 -1.184196 7 6 0 1.226434 0.767342 -0.269610 8 6 0 1.298089 -0.644484 -0.274624 9 1 0 1.787701 1.316303 -1.024903 10 1 0 1.907367 -1.127841 -1.037934 11 6 0 0.437747 -1.388114 0.498195 12 1 0 0.358848 -2.459618 0.364873 13 1 0 0.112615 -1.053535 1.478397 14 6 0 0.286877 1.413773 0.501618 15 1 0 0.113055 2.476630 0.383158 16 1 0 -0.002935 1.044667 1.481150 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421915 3.9259947 2.4809535 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 144.4289872844 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 1\Mpg15_TS_REOPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999815 0.000722 0.004995 0.018553 Ang= 2.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112669713622 A.U. after 15 cycles NFock= 14 Conv=0.38D-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 -0.009111270 0.014993942 0.002310503 2 1 0.000021277 0.000287321 -0.000799245 3 1 0.001414768 0.000230930 0.000348193 4 6 -0.002148327 -0.016811721 0.001888338 5 1 0.000820773 0.000078468 0.000366089 6 1 -0.000220458 -0.000331998 -0.000579864 7 6 -0.008800705 0.013348362 -0.007778406 8 6 -0.004505514 -0.015825746 -0.007894729 9 1 -0.000832541 -0.000078983 0.000524716 10 1 -0.000875350 -0.000193116 0.000566288 11 6 0.013616326 0.006649791 0.003858962 12 1 -0.000945837 0.000515304 0.000742532 13 1 -0.000990007 -0.000068915 0.000967340 14 6 0.014333366 -0.002171169 0.004007607 15 1 -0.000508903 -0.000543339 0.000406444 16 1 -0.001267597 -0.000079131 0.001065232 ------------------------------------------------------------------- Cartesian Forces: Max 0.016811721 RMS 0.006016199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014528160 RMS 0.002586499 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 2 3 ITU= 0 0 0 Eigenvalues --- -0.06808 0.00163 0.00595 0.00783 0.01102 Eigenvalues --- 0.01134 0.01330 0.01477 0.01607 0.01859 Eigenvalues --- 0.02069 0.02112 0.02547 0.02699 0.03028 Eigenvalues --- 0.03317 0.03948 0.04339 0.04783 0.05394 Eigenvalues --- 0.05793 0.06182 0.06428 0.07985 0.09064 Eigenvalues --- 0.10736 0.10977 0.12053 0.21780 0.22676 Eigenvalues --- 0.25075 0.26085 0.26411 0.27102 0.27280 Eigenvalues --- 0.27368 0.27678 0.27924 0.39615 0.61716 Eigenvalues --- 0.63102 0.69858 Eigenvectors required to have negative eigenvalues: R9 R4 D36 D39 D42 1 0.54785 0.51098 -0.22511 -0.20126 0.19072 A29 D45 D6 D1 R11 1 0.17429 0.16783 -0.15443 0.14948 0.12935 RFO step: Lambda0=2.080729544D-03 Lambda=-1.42800332D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01599497 RMS(Int)= 0.00026255 Iteration 2 RMS(Cart)= 0.00022777 RMS(Int)= 0.00012855 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00012855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04691 0.00082 0.00000 -0.00020 -0.00020 2.04671 R2 2.04543 0.00127 0.00000 0.00067 0.00066 2.04608 R3 2.60496 0.01453 0.00000 0.00322 0.00315 2.60811 R4 3.94820 -0.00486 0.00000 0.07649 0.07648 4.02468 R5 4.38667 -0.00098 0.00000 0.03699 0.03703 4.42370 R6 4.26878 0.00023 0.00000 0.04010 0.04005 4.30883 R7 2.04840 0.00069 0.00000 -0.00106 -0.00106 2.04734 R8 2.04915 0.00067 0.00000 -0.00117 -0.00117 2.04798 R9 3.89983 -0.00519 0.00000 0.09374 0.09378 3.99361 R10 4.35926 -0.00001 0.00000 0.04869 0.04862 4.40789 R11 2.67142 -0.00781 0.00000 -0.00447 -0.00440 2.66702 R12 2.05871 0.00005 0.00000 0.00089 0.00089 2.05960 R13 2.60168 0.01244 0.00000 0.00394 0.00394 2.60562 R14 2.05928 0.00004 0.00000 0.00065 0.00065 2.05993 R15 2.59823 0.01283 0.00000 0.00492 0.00498 2.60322 R16 2.04590 0.00045 0.00000 -0.00133 -0.00133 2.04457 R17 2.05142 0.00047 0.00000 -0.00047 -0.00043 2.05099 R18 2.04747 0.00034 0.00000 -0.00224 -0.00224 2.04523 R19 2.05252 0.00069 0.00000 -0.00050 -0.00051 2.05201 A1 1.98464 0.00011 0.00000 0.00708 0.00687 1.99150 A2 2.10278 0.00001 0.00000 0.00552 0.00531 2.10809 A3 1.59157 0.00004 0.00000 -0.02368 -0.02362 1.56795 A4 2.06178 0.00035 0.00000 -0.02608 -0.02618 2.03560 A5 2.11182 -0.00022 0.00000 -0.00086 -0.00084 2.11098 A6 1.56712 0.00055 0.00000 -0.00303 -0.00298 1.56414 A7 1.91812 -0.00028 0.00000 -0.00029 -0.00034 1.91778 A8 1.72905 -0.00049 0.00000 -0.00300 -0.00288 1.72617 A9 2.10542 -0.00017 0.00000 0.00401 0.00375 2.10917 A10 2.09757 0.00007 0.00000 0.00930 0.00873 2.10630 A11 1.92514 -0.00038 0.00000 -0.00517 -0.00521 1.91993 A12 1.72611 -0.00064 0.00000 -0.00432 -0.00417 1.72194 A13 1.97962 0.00011 0.00000 0.01044 0.00984 1.98947 A14 1.57897 0.00045 0.00000 -0.01142 -0.01129 1.56769 A15 1.29235 0.00045 0.00000 -0.00538 -0.00548 1.28686 A16 1.60956 -0.00003 0.00000 -0.03373 -0.03359 1.57597 A17 2.08495 0.00024 0.00000 -0.03794 -0.03796 2.04699 A18 2.06539 -0.00061 0.00000 -0.00189 -0.00197 2.06343 A19 2.10077 0.00092 0.00000 0.00968 0.00945 2.11022 A20 2.09829 -0.00016 0.00000 -0.00239 -0.00247 2.09581 A21 2.06441 -0.00049 0.00000 -0.00135 -0.00144 2.06297 A22 2.10185 0.00071 0.00000 0.00879 0.00863 2.11048 A23 2.09864 -0.00008 0.00000 -0.00244 -0.00255 2.09609 A24 1.75856 -0.00113 0.00000 -0.01916 -0.01916 1.73940 A25 1.76393 0.00056 0.00000 0.02026 0.02020 1.78413 A26 2.10792 0.00034 0.00000 0.00322 0.00333 2.11126 A27 2.12733 -0.00064 0.00000 0.00068 0.00038 2.12771 A28 1.97621 -0.00011 0.00000 0.00260 0.00261 1.97882 A29 1.41497 -0.00159 0.00000 0.01394 0.01404 1.42901 A30 1.76578 -0.00113 0.00000 -0.02161 -0.02157 1.74421 A31 1.77175 0.00049 0.00000 0.01261 0.01254 1.78429 A32 2.10463 0.00022 0.00000 0.00499 0.00506 2.10970 A33 2.12672 -0.00092 0.00000 -0.00132 -0.00167 2.12505 A34 1.97052 0.00003 0.00000 0.00837 0.00818 1.97870 D1 2.65749 -0.00009 0.00000 0.04886 0.04892 2.70641 D2 0.01325 -0.00015 0.00000 -0.00887 -0.00893 0.00432 D3 -1.82364 0.00013 0.00000 0.03282 0.03289 -1.79076 D4 -2.28761 0.00006 0.00000 0.04023 0.04020 -2.24741 D5 -0.02850 0.00016 0.00000 0.01695 0.01699 -0.01151 D6 -2.67273 0.00010 0.00000 -0.04079 -0.04086 -2.71359 D7 1.77356 0.00037 0.00000 0.00090 0.00095 1.77451 D8 1.30959 0.00031 0.00000 0.00831 0.00827 1.31786 D9 -1.81387 -0.00023 0.00000 0.02143 0.02142 -1.79245 D10 1.82508 -0.00029 0.00000 -0.03631 -0.03642 1.78866 D11 -0.01182 -0.00001 0.00000 0.00538 0.00539 -0.00643 D12 -0.47578 -0.00008 0.00000 0.01279 0.01270 -0.46308 D13 -1.35000 -0.00006 0.00000 0.01458 0.01461 -1.33539 D14 2.28895 -0.00012 0.00000 -0.04316 -0.04324 2.24571 D15 0.45205 0.00015 0.00000 -0.00147 -0.00142 0.45063 D16 -0.01191 0.00009 0.00000 0.00594 0.00589 -0.00603 D17 1.25710 0.00006 0.00000 -0.01199 -0.01205 1.24504 D18 -0.91759 -0.00009 0.00000 -0.01582 -0.01578 -0.93337 D19 -3.04144 0.00019 0.00000 -0.00510 -0.00517 -3.04661 D20 1.06706 0.00003 0.00000 -0.00893 -0.00890 1.05816 D21 -0.89259 0.00011 0.00000 -0.00740 -0.00744 -0.90003 D22 -3.06728 -0.00004 0.00000 -0.01123 -0.01117 -3.07844 D23 0.85005 -0.00075 0.00000 0.01628 0.01604 0.86609 D24 0.91226 -0.00007 0.00000 -0.00125 -0.00123 0.91103 D25 3.08901 -0.00008 0.00000 0.00069 0.00064 3.08966 D26 3.06101 -0.00015 0.00000 -0.00326 -0.00335 3.05766 D27 -1.04542 -0.00015 0.00000 -0.00132 -0.00148 -1.04690 D28 -1.24187 -0.00002 0.00000 0.00580 0.00579 -1.23607 D29 0.93489 -0.00002 0.00000 0.00773 0.00766 0.94255 D30 -0.00638 0.00006 0.00000 0.00331 0.00332 -0.00306 D31 -2.94421 -0.00066 0.00000 -0.02383 -0.02390 -2.96811 D32 2.92890 0.00086 0.00000 0.03236 0.03248 2.96138 D33 -0.00892 0.00013 0.00000 0.00522 0.00526 -0.00366 D34 -1.02590 -0.00100 0.00000 -0.01565 -0.01585 -1.04175 D35 -2.95756 -0.00091 0.00000 -0.01820 -0.01829 -2.97585 D36 0.63636 0.00083 0.00000 -0.05204 -0.05205 0.58431 D37 1.90548 -0.00024 0.00000 0.01405 0.01394 1.91943 D38 -0.02617 -0.00014 0.00000 0.01150 0.01151 -0.01467 D39 -2.71543 0.00160 0.00000 -0.02233 -0.02226 -2.73770 D40 1.02303 0.00073 0.00000 0.01356 0.01373 1.03676 D41 2.94132 0.00077 0.00000 0.02650 0.02659 2.96791 D42 -0.62507 -0.00042 0.00000 0.04545 0.04550 -0.57957 D43 -1.91079 0.00003 0.00000 -0.01428 -0.01417 -1.92496 D44 0.00750 0.00007 0.00000 -0.00133 -0.00131 0.00619 D45 2.72429 -0.00111 0.00000 0.01761 0.01760 2.74190 D46 2.16388 0.00007 0.00000 -0.03462 -0.03460 2.12928 D47 -1.37329 -0.00092 0.00000 -0.01679 -0.01678 -1.39007 Item Value Threshold Converged? Maximum Force 0.014528 0.000450 NO RMS Force 0.002586 0.000300 NO Maximum Displacement 0.065116 0.001800 NO RMS Displacement 0.015977 0.001200 NO Predicted change in Energy= 3.431834D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.337683 0.902973 -0.233825 2 1 0 1.107725 1.424590 -1.154739 3 1 0 1.759088 1.534081 0.538475 4 6 0 1.546258 -0.461315 -0.227889 5 1 0 2.145423 -0.928315 0.544560 6 1 0 1.487335 -1.033760 -1.146222 7 6 0 -1.133482 -0.893663 -0.298607 8 6 0 -1.354974 0.500136 -0.308643 9 1 0 -1.621401 -1.498643 -1.062678 10 1 0 -2.002533 0.913244 -1.082113 11 6 0 -0.615366 1.340233 0.494411 12 1 0 -0.669114 2.414254 0.375302 13 1 0 -0.259594 1.032682 1.472572 14 6 0 -0.167786 -1.451490 0.512223 15 1 0 0.107892 -2.493241 0.411706 16 1 0 0.071478 -1.034612 1.485925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083074 0.000000 3 H 1.082740 1.817481 0.000000 4 C 1.380153 2.146626 2.148073 0.000000 5 H 2.147544 3.082305 2.492526 1.083405 0.000000 6 H 2.146113 2.487502 3.083158 1.083744 1.817400 7 C 3.055937 3.336206 3.868023 2.715314 3.385757 8 C 2.723652 2.763220 3.388810 3.057459 3.875721 9 H 3.900120 4.000237 4.815476 3.436129 4.134907 10 H 3.446264 3.152849 4.142648 3.900388 4.821094 11 C 2.129771 2.386600 2.382761 2.905153 3.573624 12 H 2.585002 2.545117 2.587952 3.679757 4.372990 13 H 2.340921 2.987628 2.280136 2.895634 3.238955 14 C 2.892493 3.560552 3.553472 2.113328 2.371854 15 H 3.669246 4.336222 4.354519 2.570350 2.572582 16 H 2.883583 3.754277 3.216189 2.332553 2.280069 6 7 8 9 10 6 H 0.000000 7 C 2.758036 0.000000 8 C 3.336630 1.411324 0.000000 9 H 3.144414 1.089895 2.152828 0.000000 10 H 3.996764 2.152683 1.090067 2.441893 0.000000 11 C 3.570557 2.426440 1.377563 3.390553 2.142890 12 H 4.342132 3.407654 2.145235 4.276143 2.480946 13 H 3.765638 2.758905 2.157821 3.832703 3.094918 14 C 2.379992 1.378835 2.427361 2.143720 3.391190 15 H 2.541670 2.145741 3.408692 2.480622 4.276626 16 H 2.988788 2.157858 2.758748 3.094599 3.832817 11 12 13 14 15 11 C 0.000000 12 H 1.081941 0.000000 13 H 1.085339 1.811201 0.000000 14 C 2.827430 3.900519 2.664921 0.000000 15 H 3.901982 4.968759 3.700353 1.082288 0.000000 16 H 2.663596 3.698194 2.093679 1.085877 1.811869 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.435218 -0.741536 -0.251658 2 1 0 -1.254550 -1.290770 -1.167492 3 1 0 -1.939014 -1.315309 0.516000 4 6 0 -1.482401 0.637810 -0.252796 5 1 0 -2.033918 1.175400 0.509170 6 1 0 -1.343286 1.195145 -1.171776 7 6 0 1.230299 0.752689 -0.284276 8 6 0 1.286908 -0.657496 -0.286959 9 1 0 1.796958 1.292756 -1.042626 10 1 0 1.892814 -1.147245 -1.049369 11 6 0 0.442177 -1.401370 0.507246 12 1 0 0.371322 -2.474825 0.392050 13 1 0 0.110630 -1.049709 1.479034 14 6 0 0.324912 1.423626 0.510270 15 1 0 0.174827 2.490036 0.402606 16 1 0 0.024154 1.042182 1.481441 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3908314 3.8573286 2.4485277 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9702704202 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 1\Mpg15_TS_REOPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000296 -0.003362 0.005327 Ang= 0.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860365664 A.U. after 15 cycles NFock= 14 Conv=0.37D-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 0.001593484 -0.000301713 -0.000475347 2 1 -0.000556499 -0.000065303 0.000143193 3 1 -0.000549774 -0.000032773 0.000185084 4 6 0.002029739 0.000810646 -0.000727396 5 1 -0.000613936 -0.000088490 0.000180672 6 1 -0.000504138 -0.000010783 0.000191446 7 6 0.000202284 -0.001536086 0.000122189 8 6 -0.000359554 0.001150276 -0.000182140 9 1 0.000119066 0.000016831 -0.000136231 10 1 0.000093871 0.000004782 -0.000116263 11 6 -0.000983099 0.000340306 0.000709616 12 1 0.000214091 -0.000043042 0.000026810 13 1 0.000411729 -0.000084532 -0.000302454 14 6 -0.001584429 -0.000410976 0.000672894 15 1 0.000225980 0.000188106 -0.000014328 16 1 0.000261185 0.000062752 -0.000277744 ------------------------------------------------------------------- Cartesian Forces: Max 0.002029739 RMS 0.000625324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001201395 RMS 0.000218070 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07832 0.00166 0.00619 0.00835 0.01074 Eigenvalues --- 0.01127 0.01331 0.01479 0.01614 0.01855 Eigenvalues --- 0.02080 0.02251 0.02554 0.02683 0.03077 Eigenvalues --- 0.03353 0.03976 0.04344 0.04805 0.05403 Eigenvalues --- 0.05803 0.06179 0.06449 0.08015 0.09164 Eigenvalues --- 0.10750 0.10992 0.12067 0.21809 0.22697 Eigenvalues --- 0.25081 0.26085 0.26414 0.27106 0.27281 Eigenvalues --- 0.27367 0.27680 0.27923 0.39761 0.61727 Eigenvalues --- 0.63107 0.69823 Eigenvectors required to have negative eigenvalues: R9 R4 D36 D39 D42 1 0.55107 0.50285 -0.22627 -0.19982 0.19023 A29 D45 D6 D1 R11 1 0.16982 0.16366 -0.15890 0.15806 0.13457 RFO step: Lambda0=3.571821956D-05 Lambda=-2.47922916D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00526103 RMS(Int)= 0.00002424 Iteration 2 RMS(Cart)= 0.00002022 RMS(Int)= 0.00001045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04671 -0.00004 0.00000 0.00024 0.00024 2.04695 R2 2.04608 -0.00013 0.00000 -0.00007 -0.00007 2.04602 R3 2.60811 -0.00022 0.00000 0.00239 0.00238 2.61049 R4 4.02468 0.00066 0.00000 -0.02300 -0.02302 4.00167 R5 4.42370 0.00010 0.00000 -0.00883 -0.00884 4.41486 R6 4.30883 -0.00019 0.00000 -0.00371 -0.00370 4.30513 R7 2.04734 -0.00017 0.00000 -0.00076 -0.00076 2.04658 R8 2.04798 -0.00013 0.00000 -0.00039 -0.00039 2.04758 R9 3.99361 0.00100 0.00000 -0.00466 -0.00466 3.98895 R10 4.40789 0.00001 0.00000 -0.00175 -0.00176 4.40613 R11 2.66702 0.00120 0.00000 0.00023 0.00024 2.66726 R12 2.05960 0.00003 0.00000 -0.00053 -0.00053 2.05907 R13 2.60562 -0.00024 0.00000 0.00189 0.00189 2.60751 R14 2.05993 0.00003 0.00000 -0.00068 -0.00068 2.05924 R15 2.60322 0.00025 0.00000 0.00297 0.00298 2.60620 R16 2.04457 -0.00006 0.00000 -0.00024 -0.00024 2.04433 R17 2.05099 -0.00005 0.00000 0.00041 0.00042 2.05142 R18 2.04523 -0.00012 0.00000 -0.00041 -0.00041 2.04482 R19 2.05201 -0.00012 0.00000 -0.00031 -0.00032 2.05170 A1 1.99150 0.00003 0.00000 0.00064 0.00063 1.99213 A2 2.10809 0.00008 0.00000 -0.00191 -0.00192 2.10618 A3 1.56795 -0.00014 0.00000 0.00494 0.00496 1.57291 A4 2.03560 -0.00017 0.00000 0.00753 0.00752 2.04312 A5 2.11098 0.00000 0.00000 0.00023 0.00024 2.11122 A6 1.56414 -0.00016 0.00000 -0.00149 -0.00151 1.56263 A7 1.91778 0.00003 0.00000 -0.00056 -0.00057 1.91720 A8 1.72617 0.00000 0.00000 -0.00581 -0.00581 1.72036 A9 2.10917 0.00001 0.00000 0.00050 0.00050 2.10967 A10 2.10630 0.00009 0.00000 -0.00102 -0.00102 2.10528 A11 1.91993 -0.00002 0.00000 -0.00124 -0.00126 1.91868 A12 1.72194 -0.00002 0.00000 0.00035 0.00034 1.72227 A13 1.98947 0.00003 0.00000 0.00248 0.00247 1.99194 A14 1.56769 -0.00016 0.00000 -0.00104 -0.00104 1.56665 A15 1.28686 -0.00014 0.00000 -0.00256 -0.00255 1.28431 A16 1.57597 -0.00014 0.00000 -0.00199 -0.00198 1.57399 A17 2.04699 -0.00018 0.00000 -0.00199 -0.00198 2.04501 A18 2.06343 0.00011 0.00000 0.00203 0.00203 2.06545 A19 2.11022 -0.00021 0.00000 -0.00364 -0.00364 2.10657 A20 2.09581 0.00009 0.00000 0.00116 0.00116 2.09698 A21 2.06297 0.00008 0.00000 0.00230 0.00229 2.06527 A22 2.11048 -0.00017 0.00000 -0.00386 -0.00385 2.10663 A23 2.09609 0.00008 0.00000 0.00109 0.00108 2.09717 A24 1.73940 0.00015 0.00000 0.00406 0.00406 1.74346 A25 1.78413 -0.00012 0.00000 -0.00555 -0.00555 1.77858 A26 2.11126 0.00001 0.00000 0.00052 0.00052 2.11178 A27 2.12771 0.00002 0.00000 -0.00299 -0.00301 2.12470 A28 1.97882 0.00004 0.00000 0.00058 0.00058 1.97940 A29 1.42901 0.00021 0.00000 -0.01033 -0.01033 1.41867 A30 1.74421 0.00020 0.00000 0.00230 0.00232 1.74653 A31 1.78429 -0.00020 0.00000 -0.00404 -0.00404 1.78024 A32 2.10970 -0.00003 0.00000 0.00077 0.00077 2.11047 A33 2.12505 0.00019 0.00000 -0.00031 -0.00031 2.12474 A34 1.97870 0.00000 0.00000 -0.00041 -0.00041 1.97829 D1 2.70641 0.00037 0.00000 0.00464 0.00464 2.71105 D2 0.00432 0.00000 0.00000 -0.00118 -0.00118 0.00314 D3 -1.79076 0.00015 0.00000 0.00272 0.00272 -1.78804 D4 -2.24741 0.00020 0.00000 0.00187 0.00187 -2.24555 D5 -0.01151 0.00006 0.00000 0.00739 0.00738 -0.00412 D6 -2.71359 -0.00031 0.00000 0.00156 0.00155 -2.71204 D7 1.77451 -0.00016 0.00000 0.00546 0.00546 1.77997 D8 1.31786 -0.00011 0.00000 0.00462 0.00461 1.32246 D9 -1.79245 0.00025 0.00000 0.00956 0.00957 -1.78288 D10 1.78866 -0.00012 0.00000 0.00373 0.00374 1.79240 D11 -0.00643 0.00003 0.00000 0.00763 0.00764 0.00121 D12 -0.46308 0.00008 0.00000 0.00678 0.00679 -0.45629 D13 -1.33539 0.00020 0.00000 0.00834 0.00833 -1.32706 D14 2.24571 -0.00016 0.00000 0.00251 0.00250 2.24821 D15 0.45063 -0.00001 0.00000 0.00642 0.00640 0.45703 D16 -0.00603 0.00003 0.00000 0.00557 0.00555 -0.00048 D17 1.24504 -0.00004 0.00000 -0.00966 -0.00966 1.23538 D18 -0.93337 -0.00007 0.00000 -0.00978 -0.00978 -0.94315 D19 -3.04661 -0.00001 0.00000 -0.00905 -0.00907 -3.05568 D20 1.05816 -0.00004 0.00000 -0.00918 -0.00919 1.04898 D21 -0.90003 -0.00008 0.00000 -0.00957 -0.00958 -0.90960 D22 -3.07844 -0.00011 0.00000 -0.00970 -0.00969 -3.08814 D23 0.86609 0.00018 0.00000 0.00673 0.00668 0.87277 D24 0.91103 0.00016 0.00000 -0.00363 -0.00364 0.90739 D25 3.08966 0.00013 0.00000 -0.00338 -0.00339 3.08627 D26 3.05766 0.00010 0.00000 -0.00382 -0.00383 3.05383 D27 -1.04690 0.00007 0.00000 -0.00358 -0.00358 -1.05048 D28 -1.23607 0.00013 0.00000 -0.00135 -0.00136 -1.23743 D29 0.94255 0.00010 0.00000 -0.00110 -0.00110 0.94145 D30 -0.00306 0.00003 0.00000 0.00210 0.00211 -0.00095 D31 -2.96811 0.00005 0.00000 0.00501 0.00503 -2.96308 D32 2.96138 -0.00004 0.00000 -0.00065 -0.00063 2.96075 D33 -0.00366 -0.00002 0.00000 0.00227 0.00229 -0.00138 D34 -1.04175 0.00008 0.00000 0.00133 0.00134 -1.04041 D35 -2.97585 0.00019 0.00000 0.00438 0.00438 -2.97147 D36 0.58431 -0.00029 0.00000 0.00433 0.00434 0.58865 D37 1.91943 0.00000 0.00000 -0.00139 -0.00138 1.91805 D38 -0.01467 0.00011 0.00000 0.00166 0.00166 -0.01301 D39 -2.73770 -0.00036 0.00000 0.00161 0.00162 -2.73608 D40 1.03676 0.00001 0.00000 0.00281 0.00280 1.03956 D41 2.96791 -0.00002 0.00000 -0.00098 -0.00098 2.96693 D42 -0.57957 0.00021 0.00000 -0.00646 -0.00644 -0.58601 D43 -1.92496 0.00003 0.00000 0.00567 0.00567 -1.91930 D44 0.00619 0.00000 0.00000 0.00188 0.00188 0.00807 D45 2.74190 0.00023 0.00000 -0.00360 -0.00358 2.73832 D46 2.12928 0.00001 0.00000 0.01279 0.01278 2.14206 D47 -1.39007 0.00022 0.00000 0.00776 0.00776 -1.38231 Item Value Threshold Converged? Maximum Force 0.001201 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.023595 0.001800 NO RMS Displacement 0.005262 0.001200 NO Predicted change in Energy= 5.442956D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.332285 0.904766 -0.235606 2 1 0 1.101653 1.420969 -1.159548 3 1 0 1.753184 1.540120 0.533431 4 6 0 1.545024 -0.460125 -0.225038 5 1 0 2.141063 -0.923702 0.551319 6 1 0 1.487230 -1.034861 -1.141764 7 6 0 -1.135304 -0.894008 -0.300624 8 6 0 -1.354845 0.500238 -0.309317 9 1 0 -1.621511 -1.498992 -1.065383 10 1 0 -2.001329 0.917148 -1.081135 11 6 0 -0.608109 1.335651 0.494734 12 1 0 -0.656628 2.410158 0.378956 13 1 0 -0.256682 1.022664 1.472991 14 6 0 -0.167918 -1.449729 0.511341 15 1 0 0.112381 -2.489973 0.410329 16 1 0 0.068138 -1.033169 1.485775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083201 0.000000 3 H 1.082705 1.817929 0.000000 4 C 1.381411 2.146718 2.149322 0.000000 5 H 2.148644 3.083005 2.494231 1.083004 0.000000 6 H 2.146458 2.485978 3.083429 1.083535 1.818347 7 C 3.054310 3.331792 3.868332 2.716271 3.385450 8 C 2.718409 2.757720 3.383996 3.055919 3.871651 9 H 3.897626 3.993827 4.814663 3.436913 4.135414 10 H 3.439193 3.144595 4.134160 3.899538 4.817992 11 C 2.117591 2.380591 2.370446 2.894627 3.558908 12 H 2.568981 2.537132 2.566714 3.667506 4.355618 13 H 2.336241 2.988976 2.278178 2.885846 3.222887 14 C 2.890014 3.555922 3.553916 2.110862 2.368480 15 H 3.664649 4.328815 4.353050 2.564458 2.566834 16 H 2.883889 3.753489 3.219962 2.331621 2.276447 6 7 8 9 10 6 H 0.000000 7 C 2.757725 0.000000 8 C 3.335699 1.411452 0.000000 9 H 3.144126 1.089614 2.153989 0.000000 10 H 3.998007 2.153945 1.089705 2.445862 0.000000 11 C 3.562008 2.425264 1.379140 3.390597 2.144660 12 H 4.333228 3.407120 2.146863 4.277682 2.483780 13 H 3.756539 2.755235 2.157664 3.829471 3.094913 14 C 2.375792 1.379837 2.425829 2.145092 3.391088 15 H 2.533092 2.146924 3.407640 2.483174 4.277933 16 H 2.986267 2.158439 2.756552 3.095208 3.830855 11 12 13 14 15 11 C 0.000000 12 H 1.081815 0.000000 13 H 1.085564 1.811632 0.000000 14 C 2.819997 3.892953 2.654313 0.000000 15 H 3.893794 4.960206 3.688371 1.082072 0.000000 16 H 2.655330 3.688744 2.081374 1.085710 1.811304 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.446081 -0.711951 -0.254773 2 1 0 -1.274862 -1.260603 -1.172918 3 1 0 -1.963829 -1.277958 0.509310 4 6 0 -1.466478 0.669307 -0.252522 5 1 0 -2.004447 1.215941 0.512121 6 1 0 -1.314315 1.225060 -1.170145 7 6 0 1.249035 0.724804 -0.284693 8 6 0 1.272042 -0.686460 -0.284854 9 1 0 1.827138 1.251657 -1.043299 10 1 0 1.866392 -1.193890 -1.044274 11 6 0 0.403214 -1.404935 0.509474 12 1 0 0.303221 -2.476363 0.398266 13 1 0 0.083173 -1.040355 1.480610 14 6 0 0.355680 1.414662 0.509008 15 1 0 0.224900 2.483225 0.399694 16 1 0 0.048157 1.040725 1.480794 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4008529 3.8656933 2.4554538 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 144.0478209595 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 1\Mpg15_TS_REOPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 0.000483 0.000785 0.011203 Ang= 1.29 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) = 0.112862891446 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000252299 0.000543805 0.000129197 2 1 -0.000124450 -0.000009380 -0.000033009 3 1 0.000013525 -0.000045377 0.000068338 4 6 0.000197136 -0.000534430 -0.000068283 5 1 -0.000098740 -0.000001847 0.000045178 6 1 -0.000070055 0.000008542 0.000016991 7 6 -0.000180676 0.000462208 -0.000151891 8 6 -0.000209823 -0.000733910 -0.000405856 9 1 0.000002747 0.000009155 -0.000007832 10 1 0.000000425 -0.000018954 -0.000009445 11 6 0.000543247 0.000325929 0.000219215 12 1 -0.000111049 0.000047775 0.000088358 13 1 0.000116963 0.000053297 -0.000042296 14 6 0.000167088 -0.000131931 0.000171088 15 1 -0.000014152 0.000008708 0.000022565 16 1 0.000020111 0.000016408 -0.000042319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000733910 RMS 0.000220376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000614944 RMS 0.000097773 Search for a saddle point. Step number 5 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 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08072 0.00250 0.00597 0.00821 0.00965 Eigenvalues --- 0.01112 0.01319 0.01483 0.01614 0.01878 Eigenvalues --- 0.02064 0.02300 0.02559 0.02601 0.03109 Eigenvalues --- 0.03354 0.03981 0.04341 0.04777 0.05403 Eigenvalues --- 0.05800 0.06144 0.06441 0.08011 0.09224 Eigenvalues --- 0.10748 0.10991 0.12069 0.21801 0.22691 Eigenvalues --- 0.25080 0.26085 0.26416 0.27105 0.27281 Eigenvalues --- 0.27363 0.27679 0.27917 0.39783 0.61691 Eigenvalues --- 0.63100 0.69583 Eigenvectors required to have negative eigenvalues: R9 R4 D36 D39 D42 1 0.53884 0.52323 -0.22082 -0.19409 0.18953 A29 D45 D6 D1 R11 1 0.17798 0.16278 -0.15523 0.14323 0.13728 RFO step: Lambda0=1.053284373D-06 Lambda=-6.49963070D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00216346 RMS(Int)= 0.00000404 Iteration 2 RMS(Cart)= 0.00000375 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04695 0.00005 0.00000 0.00021 0.00021 2.04716 R2 2.04602 0.00006 0.00000 0.00008 0.00008 2.04610 R3 2.61049 0.00050 0.00000 0.00058 0.00058 2.61107 R4 4.00167 -0.00018 0.00000 -0.00514 -0.00514 3.99653 R5 4.41486 -0.00007 0.00000 -0.00769 -0.00769 4.40717 R6 4.30513 -0.00006 0.00000 -0.00575 -0.00575 4.29939 R7 2.04658 -0.00002 0.00000 -0.00039 -0.00039 2.04619 R8 2.04758 -0.00002 0.00000 -0.00036 -0.00036 2.04723 R9 3.98895 -0.00007 0.00000 0.00655 0.00655 3.99550 R10 4.40613 -0.00002 0.00000 0.00152 0.00152 4.40765 R11 2.66726 -0.00034 0.00000 -0.00074 -0.00073 2.66652 R12 2.05907 0.00000 0.00000 0.00011 0.00011 2.05918 R13 2.60751 0.00026 0.00000 0.00000 0.00000 2.60751 R14 2.05924 0.00000 0.00000 -0.00005 -0.00005 2.05919 R15 2.60620 0.00061 0.00000 0.00104 0.00104 2.60724 R16 2.04433 0.00004 0.00000 0.00019 0.00019 2.04453 R17 2.05142 0.00000 0.00000 -0.00005 -0.00005 2.05137 R18 2.04482 -0.00001 0.00000 -0.00025 -0.00025 2.04457 R19 2.05170 0.00000 0.00000 -0.00029 -0.00029 2.05140 A1 1.99213 0.00002 0.00000 0.00110 0.00110 1.99323 A2 2.10618 -0.00002 0.00000 -0.00063 -0.00063 2.10555 A3 1.57291 -0.00002 0.00000 0.00022 0.00022 1.57313 A4 2.04312 -0.00001 0.00000 0.00136 0.00137 2.04448 A5 2.11122 0.00001 0.00000 -0.00081 -0.00081 2.11042 A6 1.56263 0.00002 0.00000 0.00039 0.00039 1.56302 A7 1.91720 -0.00002 0.00000 0.00045 0.00045 1.91765 A8 1.72036 0.00000 0.00000 -0.00093 -0.00094 1.71943 A9 2.10967 -0.00001 0.00000 0.00033 0.00033 2.11000 A10 2.10528 0.00001 0.00000 0.00038 0.00037 2.10565 A11 1.91868 -0.00001 0.00000 -0.00036 -0.00037 1.91831 A12 1.72227 -0.00002 0.00000 0.00081 0.00081 1.72308 A13 1.99194 0.00002 0.00000 0.00143 0.00142 1.99336 A14 1.56665 -0.00001 0.00000 -0.00206 -0.00206 1.56460 A15 1.28431 -0.00001 0.00000 -0.00290 -0.00290 1.28141 A16 1.57399 -0.00003 0.00000 -0.00265 -0.00265 1.57134 A17 2.04501 -0.00002 0.00000 -0.00312 -0.00312 2.04189 A18 2.06545 -0.00004 0.00000 -0.00002 -0.00002 2.06543 A19 2.10657 0.00007 0.00000 0.00046 0.00046 2.10703 A20 2.09698 -0.00003 0.00000 -0.00026 -0.00026 2.09671 A21 2.06527 -0.00002 0.00000 0.00021 0.00021 2.06548 A22 2.10663 0.00002 0.00000 0.00024 0.00024 2.10687 A23 2.09717 0.00001 0.00000 -0.00034 -0.00034 2.09683 A24 1.74346 -0.00008 0.00000 0.00001 0.00001 1.74347 A25 1.77858 0.00006 0.00000 0.00360 0.00360 1.78217 A26 2.11178 0.00003 0.00000 -0.00049 -0.00049 2.11129 A27 2.12470 0.00000 0.00000 0.00087 0.00087 2.12558 A28 1.97940 -0.00004 0.00000 -0.00113 -0.00113 1.97828 A29 1.41867 -0.00003 0.00000 0.00068 0.00068 1.41935 A30 1.74653 -0.00006 0.00000 -0.00196 -0.00196 1.74457 A31 1.78024 0.00002 0.00000 0.00107 0.00107 1.78132 A32 2.11047 0.00000 0.00000 0.00050 0.00050 2.11097 A33 2.12474 0.00001 0.00000 0.00033 0.00033 2.12507 A34 1.97829 0.00000 0.00000 0.00042 0.00042 1.97870 D1 2.71105 0.00007 0.00000 0.00578 0.00578 2.71683 D2 0.00314 0.00001 0.00000 -0.00034 -0.00034 0.00280 D3 -1.78804 0.00005 0.00000 0.00308 0.00308 -1.78496 D4 -2.24555 0.00005 0.00000 0.00287 0.00287 -2.24267 D5 -0.00412 0.00004 0.00000 0.00645 0.00645 0.00232 D6 -2.71204 -0.00002 0.00000 0.00033 0.00033 -2.71171 D7 1.77997 0.00001 0.00000 0.00375 0.00375 1.78372 D8 1.32246 0.00002 0.00000 0.00354 0.00354 1.32601 D9 -1.78288 0.00002 0.00000 0.00604 0.00605 -1.77683 D10 1.79240 -0.00003 0.00000 -0.00007 -0.00007 1.79232 D11 0.00121 0.00000 0.00000 0.00335 0.00335 0.00456 D12 -0.45629 0.00000 0.00000 0.00314 0.00314 -0.45315 D13 -1.32706 0.00004 0.00000 0.00636 0.00637 -1.32070 D14 2.24821 -0.00002 0.00000 0.00025 0.00025 2.24846 D15 0.45703 0.00002 0.00000 0.00367 0.00367 0.46070 D16 -0.00048 0.00002 0.00000 0.00346 0.00346 0.00298 D17 1.23538 0.00001 0.00000 -0.00336 -0.00336 1.23202 D18 -0.94315 -0.00001 0.00000 -0.00412 -0.00412 -0.94728 D19 -3.05568 0.00003 0.00000 -0.00226 -0.00226 -3.05794 D20 1.04898 0.00001 0.00000 -0.00303 -0.00303 1.04595 D21 -0.90960 0.00004 0.00000 -0.00287 -0.00287 -0.91248 D22 -3.08814 0.00002 0.00000 -0.00364 -0.00364 -3.09178 D23 0.87277 -0.00006 0.00000 0.00163 0.00163 0.87440 D24 0.90739 0.00003 0.00000 -0.00259 -0.00259 0.90480 D25 3.08627 0.00001 0.00000 -0.00241 -0.00241 3.08386 D26 3.05383 0.00001 0.00000 -0.00320 -0.00320 3.05063 D27 -1.05048 0.00000 0.00000 -0.00302 -0.00302 -1.05350 D28 -1.23743 0.00003 0.00000 -0.00176 -0.00176 -1.23919 D29 0.94145 0.00002 0.00000 -0.00158 -0.00158 0.93987 D30 -0.00095 0.00002 0.00000 0.00232 0.00232 0.00137 D31 -2.96308 -0.00002 0.00000 0.00165 0.00165 -2.96143 D32 2.96075 0.00004 0.00000 0.00340 0.00340 2.96415 D33 -0.00138 0.00000 0.00000 0.00273 0.00273 0.00135 D34 -1.04041 -0.00004 0.00000 -0.00030 -0.00030 -1.04071 D35 -2.97147 -0.00002 0.00000 -0.00045 -0.00044 -2.97191 D36 0.58865 -0.00004 0.00000 -0.00414 -0.00414 0.58451 D37 1.91805 -0.00001 0.00000 0.00083 0.00083 1.91888 D38 -0.01301 0.00001 0.00000 0.00068 0.00068 -0.01232 D39 -2.73608 -0.00002 0.00000 -0.00301 -0.00301 -2.73909 D40 1.03956 0.00005 0.00000 0.00074 0.00074 1.04030 D41 2.96693 0.00008 0.00000 0.00500 0.00499 2.97192 D42 -0.58601 0.00004 0.00000 0.00256 0.00256 -0.58345 D43 -1.91930 0.00002 0.00000 0.00000 0.00000 -1.91929 D44 0.00807 0.00005 0.00000 0.00426 0.00425 0.01232 D45 2.73832 0.00001 0.00000 0.00182 0.00182 2.74014 D46 2.14206 -0.00005 0.00000 0.00008 0.00008 2.14214 D47 -1.38231 -0.00008 0.00000 -0.00209 -0.00209 -1.38440 Item Value Threshold Converged? Maximum Force 0.000615 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.009255 0.001800 NO RMS Displacement 0.002163 0.001200 NO Predicted change in Energy=-2.723174D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.331273 0.905794 -0.236755 2 1 0 1.098654 1.419610 -1.161660 3 1 0 1.753070 1.542446 0.530777 4 6 0 1.546194 -0.459051 -0.224262 5 1 0 2.139378 -0.921346 0.554753 6 1 0 1.487894 -1.035640 -1.139569 7 6 0 -1.134861 -0.893914 -0.301735 8 6 0 -1.353688 0.500056 -0.309504 9 1 0 -1.620546 -1.498046 -1.067580 10 1 0 -2.000844 0.917837 -1.080248 11 6 0 -0.606000 1.335249 0.494836 12 1 0 -0.658091 2.410024 0.382179 13 1 0 -0.251785 1.021778 1.471902 14 6 0 -0.169638 -1.451471 0.511545 15 1 0 0.110080 -2.491724 0.410447 16 1 0 0.067543 -1.034448 1.485336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083312 0.000000 3 H 1.082748 1.818705 0.000000 4 C 1.381720 2.146712 2.149156 0.000000 5 H 2.148945 3.083709 2.494009 1.082797 0.000000 6 H 2.146804 2.486010 3.083326 1.083347 1.818852 7 C 3.053685 3.328732 3.868989 2.717198 3.384519 8 C 2.716418 2.754220 3.382986 3.055563 3.868958 9 H 3.896402 3.989438 4.814625 3.437868 4.135405 10 H 3.437241 3.140906 4.132482 3.900002 4.816354 11 C 2.114872 2.378432 2.368424 2.892845 3.554282 12 H 2.569699 2.539785 2.566801 3.668546 4.353578 13 H 2.332173 2.986235 2.275138 2.881415 3.214740 14 C 2.892989 3.556864 3.558190 2.114330 2.369484 15 H 3.667876 4.329819 4.357571 2.568470 2.570012 16 H 2.885680 3.753955 3.223750 2.332427 2.274044 6 7 8 9 10 6 H 0.000000 7 C 2.756972 0.000000 8 C 3.334959 1.411063 0.000000 9 H 3.143469 1.089671 2.153672 0.000000 10 H 3.998860 2.153707 1.089678 2.445665 0.000000 11 C 3.560447 2.425570 1.379691 3.390871 2.144927 12 H 4.335154 3.407500 2.147151 4.277982 2.483607 13 H 3.752229 2.755991 2.158655 3.830403 3.095720 14 C 2.376237 1.379836 2.425809 2.144979 3.391274 15 H 2.533989 2.147109 3.407593 2.483350 4.278233 16 H 2.984547 2.158507 2.756094 3.095472 3.830387 11 12 13 14 15 11 C 0.000000 12 H 1.081917 0.000000 13 H 1.085538 1.811024 0.000000 14 C 2.820727 3.894414 2.654429 0.000000 15 H 3.894306 4.961654 3.688133 1.081938 0.000000 16 H 2.655225 3.688887 2.080917 1.085557 1.811311 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.453418 -0.695779 -0.255799 2 1 0 -1.286280 -1.244785 -1.174615 3 1 0 -1.979196 -1.256336 0.506879 4 6 0 -1.459341 0.685923 -0.252232 5 1 0 -1.988267 1.237645 0.514769 6 1 0 -1.299510 1.241183 -1.168628 7 6 0 1.257550 0.709479 -0.285661 8 6 0 1.262844 -0.701573 -0.284325 9 1 0 1.841517 1.228233 -1.045437 10 1 0 1.851719 -1.217409 -1.042307 11 6 0 0.384311 -1.408819 0.510364 12 1 0 0.274861 -2.479794 0.402756 13 1 0 0.065806 -1.039108 1.480034 14 6 0 0.374795 1.411891 0.508890 15 1 0 0.257523 2.481829 0.399029 16 1 0 0.061383 1.041804 1.480096 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3990652 3.8665893 2.4556614 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 144.0483244256 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 1\Mpg15_TS_REOPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000229 0.000069 0.006041 Ang= 0.69 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) = 0.112860628676 A.U. after 13 cycles NFock= 12 Conv=0.79D-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 -0.000011198 0.000064128 0.000006189 2 1 0.000004750 0.000021054 -0.000006776 3 1 0.000012744 0.000004348 0.000020999 4 6 -0.000001386 -0.000060705 -0.000030013 5 1 0.000024076 -0.000003669 -0.000012226 6 1 -0.000007122 -0.000006396 0.000004143 7 6 0.000016637 -0.000061931 0.000028023 8 6 -0.000037453 -0.000022493 -0.000030632 9 1 -0.000006823 0.000000104 0.000000878 10 1 0.000006959 0.000000217 -0.000008662 11 6 0.000064212 0.000034883 0.000040638 12 1 0.000007490 -0.000001049 -0.000028159 13 1 -0.000041635 -0.000015345 0.000026696 14 6 -0.000038870 0.000038447 -0.000018875 15 1 0.000008290 0.000007296 0.000004870 16 1 -0.000000670 0.000001109 0.000002908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064212 RMS 0.000026136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062753 RMS 0.000013143 Search for a saddle point. Step number 6 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 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07861 0.00354 0.00621 0.00793 0.00903 Eigenvalues --- 0.01109 0.01319 0.01497 0.01610 0.01874 Eigenvalues --- 0.02060 0.02303 0.02561 0.02586 0.03106 Eigenvalues --- 0.03355 0.03982 0.04346 0.04774 0.05403 Eigenvalues --- 0.05799 0.06126 0.06440 0.08012 0.09247 Eigenvalues --- 0.10751 0.10992 0.12073 0.21804 0.22693 Eigenvalues --- 0.25079 0.26085 0.26417 0.27105 0.27281 Eigenvalues --- 0.27363 0.27679 0.27916 0.39859 0.61691 Eigenvalues --- 0.63106 0.69557 Eigenvectors required to have negative eigenvalues: R9 R4 D36 D39 D42 1 0.53748 0.52516 -0.22165 -0.19314 0.19037 A29 D45 D6 D1 R5 1 0.17843 0.16179 -0.15502 0.14174 0.13781 RFO step: Lambda0=3.977046623D-09 Lambda=-5.62202920D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00103492 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04716 0.00001 0.00000 0.00002 0.00002 2.04719 R2 2.04610 0.00002 0.00000 0.00006 0.00006 2.04616 R3 2.61107 0.00006 0.00000 0.00004 0.00004 2.61111 R4 3.99653 -0.00002 0.00000 -0.00035 -0.00035 3.99617 R5 4.40717 0.00001 0.00000 0.00196 0.00196 4.40913 R6 4.29939 0.00002 0.00000 0.00275 0.00276 4.30214 R7 2.04619 0.00001 0.00000 0.00002 0.00002 2.04621 R8 2.04723 0.00000 0.00000 -0.00001 -0.00001 2.04722 R9 3.99550 0.00001 0.00000 0.00055 0.00055 3.99605 R10 4.40765 0.00000 0.00000 0.00035 0.00035 4.40800 R11 2.66652 0.00002 0.00000 0.00011 0.00011 2.66663 R12 2.05918 0.00000 0.00000 -0.00002 -0.00002 2.05916 R13 2.60751 -0.00004 0.00000 -0.00009 -0.00009 2.60743 R14 2.05919 0.00000 0.00000 -0.00002 -0.00002 2.05917 R15 2.60724 0.00006 0.00000 0.00008 0.00008 2.60732 R16 2.04453 0.00000 0.00000 -0.00002 -0.00002 2.04451 R17 2.05137 0.00000 0.00000 0.00007 0.00007 2.05144 R18 2.04457 -0.00001 0.00000 -0.00002 -0.00002 2.04455 R19 2.05140 0.00000 0.00000 0.00000 0.00000 2.05140 A1 1.99323 0.00000 0.00000 -0.00008 -0.00008 1.99315 A2 2.10555 0.00000 0.00000 0.00012 0.00012 2.10567 A3 1.57313 0.00000 0.00000 -0.00058 -0.00058 1.57254 A4 2.04448 0.00000 0.00000 -0.00088 -0.00088 2.04361 A5 2.11042 0.00000 0.00000 -0.00011 -0.00011 2.11031 A6 1.56302 0.00000 0.00000 0.00082 0.00082 1.56385 A7 1.91765 0.00000 0.00000 -0.00007 -0.00007 1.91758 A8 1.71943 0.00000 0.00000 0.00050 0.00050 1.71992 A9 2.11000 -0.00001 0.00000 0.00008 0.00008 2.11007 A10 2.10565 0.00002 0.00000 0.00008 0.00008 2.10573 A11 1.91831 -0.00001 0.00000 -0.00015 -0.00015 1.91816 A12 1.72308 -0.00001 0.00000 -0.00088 -0.00088 1.72221 A13 1.99336 -0.00001 0.00000 -0.00006 -0.00006 1.99330 A14 1.56460 0.00001 0.00000 -0.00029 -0.00029 1.56430 A15 1.28141 0.00001 0.00000 0.00044 0.00044 1.28185 A16 1.57134 0.00000 0.00000 0.00019 0.00019 1.57153 A17 2.04189 0.00000 0.00000 0.00034 0.00034 2.04224 A18 2.06543 0.00000 0.00000 0.00008 0.00008 2.06551 A19 2.10703 -0.00001 0.00000 -0.00026 -0.00026 2.10677 A20 2.09671 0.00001 0.00000 0.00016 0.00016 2.09688 A21 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 A22 2.10687 -0.00001 0.00000 -0.00011 -0.00011 2.10676 A23 2.09683 0.00000 0.00000 0.00006 0.00006 2.09690 A24 1.74347 0.00000 0.00000 0.00022 0.00022 1.74370 A25 1.78217 -0.00002 0.00000 -0.00120 -0.00120 1.78098 A26 2.11129 0.00000 0.00000 -0.00001 -0.00001 2.11128 A27 2.12558 -0.00001 0.00000 -0.00039 -0.00039 2.12519 A28 1.97828 0.00001 0.00000 0.00031 0.00031 1.97859 A29 1.41935 -0.00001 0.00000 -0.00065 -0.00065 1.41870 A30 1.74457 0.00002 0.00000 -0.00013 -0.00013 1.74443 A31 1.78132 -0.00001 0.00000 0.00006 0.00006 1.78138 A32 2.11097 -0.00001 0.00000 0.00011 0.00011 2.11107 A33 2.12507 0.00001 0.00000 0.00000 0.00000 2.12508 A34 1.97870 0.00000 0.00000 -0.00005 -0.00005 1.97865 D1 2.71683 0.00000 0.00000 -0.00079 -0.00079 2.71604 D2 0.00280 0.00000 0.00000 -0.00104 -0.00104 0.00176 D3 -1.78496 0.00000 0.00000 -0.00122 -0.00122 -1.78618 D4 -2.24267 0.00000 0.00000 -0.00078 -0.00078 -2.24346 D5 0.00232 -0.00001 0.00000 -0.00058 -0.00058 0.00174 D6 -2.71171 -0.00001 0.00000 -0.00083 -0.00083 -2.71254 D7 1.78372 -0.00001 0.00000 -0.00101 -0.00101 1.78270 D8 1.32601 0.00000 0.00000 -0.00057 -0.00057 1.32543 D9 -1.77683 0.00000 0.00000 -0.00152 -0.00152 -1.77835 D10 1.79232 0.00000 0.00000 -0.00177 -0.00177 1.79055 D11 0.00456 0.00000 0.00000 -0.00195 -0.00195 0.00261 D12 -0.45315 0.00000 0.00000 -0.00151 -0.00151 -0.45466 D13 -1.32070 -0.00001 0.00000 -0.00145 -0.00145 -1.32215 D14 2.24846 0.00000 0.00000 -0.00170 -0.00170 2.24675 D15 0.46070 0.00000 0.00000 -0.00188 -0.00188 0.45881 D16 0.00298 0.00000 0.00000 -0.00144 -0.00144 0.00154 D17 1.23202 0.00001 0.00000 0.00118 0.00118 1.23320 D18 -0.94728 0.00001 0.00000 0.00154 0.00154 -0.94574 D19 -3.05794 0.00001 0.00000 0.00110 0.00110 -3.05683 D20 1.04595 0.00001 0.00000 0.00146 0.00146 1.04741 D21 -0.91248 0.00001 0.00000 0.00132 0.00132 -0.91115 D22 -3.09178 0.00001 0.00000 0.00168 0.00168 -3.09010 D23 0.87440 -0.00001 0.00000 -0.00145 -0.00145 0.87295 D24 0.90480 0.00002 0.00000 0.00183 0.00183 0.90663 D25 3.08386 0.00002 0.00000 0.00191 0.00191 3.08578 D26 3.05063 0.00001 0.00000 0.00175 0.00175 3.05238 D27 -1.05350 0.00001 0.00000 0.00184 0.00184 -1.05166 D28 -1.23919 0.00001 0.00000 0.00169 0.00169 -1.23750 D29 0.93987 0.00000 0.00000 0.00178 0.00178 0.94165 D30 0.00137 -0.00001 0.00000 -0.00139 -0.00139 -0.00003 D31 -2.96143 -0.00001 0.00000 -0.00111 -0.00111 -2.96254 D32 2.96415 -0.00001 0.00000 -0.00152 -0.00152 2.96263 D33 0.00135 -0.00001 0.00000 -0.00124 -0.00124 0.00011 D34 -1.04071 0.00000 0.00000 0.00040 0.00040 -1.04032 D35 -2.97191 0.00001 0.00000 0.00037 0.00037 -2.97154 D36 0.58451 0.00001 0.00000 0.00022 0.00022 0.58473 D37 1.91888 0.00000 0.00000 0.00025 0.00025 1.91913 D38 -0.01232 0.00000 0.00000 0.00023 0.00023 -0.01209 D39 -2.73909 0.00000 0.00000 0.00008 0.00008 -2.73900 D40 1.04030 0.00001 0.00000 0.00082 0.00082 1.04113 D41 2.97192 0.00000 0.00000 -0.00050 -0.00050 2.97142 D42 -0.58345 -0.00001 0.00000 -0.00068 -0.00068 -0.58413 D43 -1.91929 0.00001 0.00000 0.00112 0.00112 -1.91817 D44 0.01232 0.00000 0.00000 -0.00020 -0.00020 0.01212 D45 2.74014 -0.00001 0.00000 -0.00038 -0.00038 2.73975 D46 2.14214 0.00001 0.00000 0.00049 0.00049 2.14263 D47 -1.38440 0.00001 0.00000 0.00027 0.00027 -1.38413 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003413 0.001800 NO RMS Displacement 0.001035 0.001200 YES Predicted change in Energy=-2.791125D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.331462 0.906094 -0.236075 2 1 0 1.098969 1.421127 -1.160347 3 1 0 1.753678 1.541718 0.532126 4 6 0 1.545988 -0.458848 -0.225108 5 1 0 2.139644 -0.922173 0.552947 6 1 0 1.486573 -1.034615 -1.140854 7 6 0 -1.135083 -0.894342 -0.301315 8 6 0 -1.353480 0.499749 -0.309952 9 1 0 -1.621161 -1.498897 -1.066559 10 1 0 -1.999683 0.917377 -1.081562 11 6 0 -0.606058 1.335015 0.494632 12 1 0 -0.657297 2.409734 0.381168 13 1 0 -0.253414 1.021650 1.472340 14 6 0 -0.169622 -1.451294 0.512018 15 1 0 0.110240 -2.491562 0.411565 16 1 0 0.067877 -1.033578 1.485435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083324 0.000000 3 H 1.082781 1.818694 0.000000 4 C 1.381741 2.146812 2.149140 0.000000 5 H 2.149017 3.083737 2.494025 1.082805 0.000000 6 H 2.146867 2.486219 3.083455 1.083341 1.818820 7 C 3.054450 3.330213 3.869618 2.717278 3.384431 8 C 2.716521 2.754382 3.383670 3.054999 3.868898 9 H 3.897649 3.991797 4.815669 3.438106 4.135102 10 H 3.436786 3.140321 4.132978 3.898626 4.815557 11 C 2.114684 2.377707 2.369068 2.892624 3.554881 12 H 2.568479 2.537338 2.566912 3.667533 4.353618 13 H 2.333209 2.986564 2.276596 2.882889 3.217212 14 C 2.893125 3.557658 3.557753 2.114620 2.369463 15 H 3.668090 4.331007 4.356921 2.568783 2.569329 16 H 2.884886 3.753517 3.222246 2.332613 2.274679 6 7 8 9 10 6 H 0.000000 7 C 2.756372 0.000000 8 C 3.333253 1.411120 0.000000 9 H 3.143102 1.089660 2.153762 0.000000 10 H 3.995970 2.153751 1.089666 2.445789 0.000000 11 C 3.559364 2.425578 1.379734 3.390990 2.144994 12 H 4.333160 3.407488 2.147175 4.278124 2.483688 13 H 3.752941 2.755760 2.158493 3.830131 3.095601 14 C 2.376676 1.379790 2.425639 2.145027 3.391050 15 H 2.535151 2.147123 3.407492 2.483543 4.278091 16 H 2.984978 2.158466 2.755860 3.095488 3.830210 11 12 13 14 15 11 C 0.000000 12 H 1.081906 0.000000 13 H 1.085573 1.811231 0.000000 14 C 2.820336 3.893904 2.654184 0.000000 15 H 3.893928 4.961122 3.687837 1.081929 0.000000 16 H 2.654452 3.688046 2.080231 1.085557 1.811272 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.456221 -0.690787 -0.254969 2 1 0 -1.291466 -1.241677 -1.173102 3 1 0 -1.984263 -1.248253 0.508457 4 6 0 -1.456667 0.690953 -0.253072 5 1 0 -1.983822 1.245768 0.512927 6 1 0 -1.293884 1.244539 -1.169954 7 6 0 1.260381 0.705212 -0.285396 8 6 0 1.260095 -0.705908 -0.284783 9 1 0 1.846640 1.222109 -1.044657 10 1 0 1.846134 -1.223680 -1.043626 11 6 0 0.379278 -1.409967 0.510283 12 1 0 0.265092 -2.480364 0.401974 13 1 0 0.063706 -1.039334 1.480600 14 6 0 0.379914 1.410369 0.509180 15 1 0 0.266393 2.480757 0.399852 16 1 0 0.064795 1.040896 1.480068 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3994114 3.8662442 2.4557716 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 144.0483622470 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 1\Mpg15_TS_REOPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000035 -0.000020 0.001800 Ang= 0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860317554 A.U. after 10 cycles NFock= 9 Conv=0.99D-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 -0.000033805 0.000027069 0.000020466 2 1 0.000016072 0.000007399 -0.000011138 3 1 -0.000009097 -0.000006114 0.000017577 4 6 -0.000004165 -0.000048016 -0.000010203 5 1 0.000015224 0.000003057 -0.000012476 6 1 -0.000004762 -0.000000068 0.000003589 7 6 0.000003712 0.000022941 -0.000001308 8 6 -0.000025248 -0.000054335 -0.000027442 9 1 0.000002750 0.000002270 -0.000004045 10 1 -0.000004496 -0.000001037 0.000002483 11 6 0.000063673 0.000033552 0.000009853 12 1 -0.000020279 0.000007403 0.000001706 13 1 0.000001921 0.000004125 -0.000003974 14 6 -0.000013804 -0.000003456 0.000010320 15 1 0.000003966 0.000004443 0.000001299 16 1 0.000008339 0.000000767 0.000003293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063673 RMS 0.000018914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048298 RMS 0.000007933 Search for a saddle point. Step number 7 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 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07836 0.00168 0.00761 0.00782 0.00848 Eigenvalues --- 0.01111 0.01325 0.01504 0.01610 0.01870 Eigenvalues --- 0.02054 0.02358 0.02553 0.02600 0.03093 Eigenvalues --- 0.03334 0.03981 0.04347 0.04772 0.05404 Eigenvalues --- 0.05796 0.06131 0.06441 0.08011 0.09247 Eigenvalues --- 0.10750 0.10991 0.12073 0.21802 0.22692 Eigenvalues --- 0.25078 0.26085 0.26417 0.27105 0.27281 Eigenvalues --- 0.27363 0.27679 0.27914 0.39839 0.61670 Eigenvalues --- 0.63098 0.69553 Eigenvectors required to have negative eigenvalues: R9 R4 D36 D42 D39 1 0.53266 0.53085 -0.22111 0.19261 -0.19247 A29 D45 D6 D1 R5 1 0.18143 0.16272 -0.15221 0.14173 0.13470 RFO step: Lambda0=5.949323104D-09 Lambda=-2.83217145D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00114224 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04719 0.00001 0.00000 0.00003 0.00003 2.04721 R2 2.04616 0.00001 0.00000 0.00003 0.00003 2.04619 R3 2.61111 0.00004 0.00000 -0.00004 -0.00004 2.61107 R4 3.99617 -0.00001 0.00000 0.00017 0.00017 3.99634 R5 4.40913 0.00000 0.00000 -0.00055 -0.00055 4.40858 R6 4.30214 -0.00001 0.00000 -0.00161 -0.00161 4.30053 R7 2.04621 0.00000 0.00000 0.00000 0.00000 2.04620 R8 2.04722 0.00000 0.00000 0.00000 0.00000 2.04722 R9 3.99605 0.00000 0.00000 0.00011 0.00011 3.99616 R10 4.40800 0.00000 0.00000 0.00101 0.00101 4.40901 R11 2.66663 -0.00002 0.00000 0.00001 0.00001 2.66664 R12 2.05916 0.00000 0.00000 0.00002 0.00002 2.05918 R13 2.60743 0.00001 0.00000 -0.00008 -0.00008 2.60734 R14 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R15 2.60732 0.00005 0.00000 -0.00003 -0.00003 2.60729 R16 2.04451 0.00001 0.00000 0.00003 0.00003 2.04454 R17 2.05144 0.00000 0.00000 -0.00003 -0.00003 2.05141 R18 2.04455 0.00000 0.00000 0.00000 0.00000 2.04455 R19 2.05140 0.00000 0.00000 0.00003 0.00003 2.05144 A1 1.99315 0.00000 0.00000 -0.00003 -0.00003 1.99312 A2 2.10567 0.00000 0.00000 -0.00003 -0.00003 2.10564 A3 1.57254 0.00000 0.00000 -0.00041 -0.00041 1.57214 A4 2.04361 0.00000 0.00000 -0.00061 -0.00061 2.04300 A5 2.11031 0.00000 0.00000 -0.00010 -0.00010 2.11022 A6 1.56385 0.00000 0.00000 0.00035 0.00035 1.56420 A7 1.91758 0.00000 0.00000 0.00042 0.00042 1.91799 A8 1.71992 0.00001 0.00000 0.00132 0.00132 1.72124 A9 2.11007 0.00000 0.00000 0.00013 0.00013 2.11020 A10 2.10573 0.00000 0.00000 -0.00004 -0.00004 2.10569 A11 1.91816 -0.00001 0.00000 -0.00036 -0.00037 1.91780 A12 1.72221 0.00000 0.00000 -0.00117 -0.00117 1.72103 A13 1.99330 0.00000 0.00000 -0.00012 -0.00012 1.99319 A14 1.56430 0.00001 0.00000 -0.00029 -0.00029 1.56402 A15 1.28185 0.00000 0.00000 0.00060 0.00060 1.28245 A16 1.57153 0.00000 0.00000 0.00075 0.00075 1.57227 A17 2.04224 0.00000 0.00000 0.00087 0.00087 2.04310 A18 2.06551 -0.00001 0.00000 -0.00006 -0.00006 2.06544 A19 2.10677 0.00001 0.00000 0.00008 0.00008 2.10686 A20 2.09688 0.00000 0.00000 -0.00002 -0.00002 2.09686 A21 2.06548 0.00000 0.00000 -0.00003 -0.00003 2.06545 A22 2.10676 0.00000 0.00000 0.00004 0.00004 2.10679 A23 2.09690 0.00000 0.00000 -0.00001 -0.00001 2.09689 A24 1.74370 -0.00001 0.00000 0.00037 0.00037 1.74407 A25 1.78098 0.00001 0.00000 0.00047 0.00047 1.78145 A26 2.11128 0.00000 0.00000 -0.00014 -0.00014 2.11113 A27 2.12519 0.00000 0.00000 -0.00006 -0.00006 2.12512 A28 1.97859 0.00000 0.00000 0.00001 0.00001 1.97860 A29 1.41870 0.00000 0.00000 0.00115 0.00115 1.41986 A30 1.74443 0.00000 0.00000 -0.00044 -0.00044 1.74399 A31 1.78138 0.00000 0.00000 -0.00030 -0.00030 1.78108 A32 2.11107 0.00000 0.00000 0.00010 0.00010 2.11117 A33 2.12508 0.00001 0.00000 0.00011 0.00011 2.12519 A34 1.97865 -0.00001 0.00000 -0.00010 -0.00010 1.97855 D1 2.71604 -0.00001 0.00000 -0.00193 -0.00193 2.71411 D2 0.00176 -0.00001 0.00000 -0.00181 -0.00181 -0.00006 D3 -1.78618 -0.00001 0.00000 -0.00248 -0.00248 -1.78867 D4 -2.24346 -0.00001 0.00000 -0.00191 -0.00191 -2.24537 D5 0.00174 -0.00001 0.00000 -0.00150 -0.00150 0.00024 D6 -2.71254 0.00000 0.00000 -0.00138 -0.00138 -2.71392 D7 1.78270 0.00000 0.00000 -0.00205 -0.00205 1.78065 D8 1.32543 0.00000 0.00000 -0.00148 -0.00148 1.32395 D9 -1.77835 -0.00001 0.00000 -0.00218 -0.00218 -1.78053 D10 1.79055 0.00000 0.00000 -0.00206 -0.00206 1.78849 D11 0.00261 0.00000 0.00000 -0.00273 -0.00273 -0.00012 D12 -0.45466 0.00000 0.00000 -0.00216 -0.00216 -0.45683 D13 -1.32215 0.00000 0.00000 -0.00161 -0.00161 -1.32376 D14 2.24675 0.00000 0.00000 -0.00149 -0.00149 2.24526 D15 0.45881 0.00000 0.00000 -0.00216 -0.00216 0.45665 D16 0.00154 0.00000 0.00000 -0.00159 -0.00159 -0.00005 D17 1.23320 0.00001 0.00000 0.00234 0.00234 1.23554 D18 -0.94574 0.00000 0.00000 0.00218 0.00218 -0.94356 D19 -3.05683 0.00001 0.00000 0.00231 0.00231 -3.05452 D20 1.04741 0.00001 0.00000 0.00216 0.00216 1.04956 D21 -0.91115 0.00001 0.00000 0.00245 0.00245 -0.90870 D22 -3.09010 0.00001 0.00000 0.00229 0.00229 -3.08780 D23 0.87295 0.00000 0.00000 -0.00179 -0.00179 0.87117 D24 0.90663 0.00000 0.00000 0.00233 0.00233 0.90896 D25 3.08578 0.00000 0.00000 0.00216 0.00216 3.08793 D26 3.05238 0.00000 0.00000 0.00226 0.00226 3.05464 D27 -1.05166 0.00000 0.00000 0.00209 0.00209 -1.04957 D28 -1.23750 0.00000 0.00000 0.00214 0.00214 -1.23536 D29 0.94165 0.00000 0.00000 0.00197 0.00197 0.94362 D30 -0.00003 0.00000 0.00000 0.00018 0.00018 0.00016 D31 -2.96254 0.00000 0.00000 0.00017 0.00017 -2.96237 D32 2.96263 0.00000 0.00000 0.00019 0.00019 2.96282 D33 0.00011 0.00000 0.00000 0.00018 0.00018 0.00029 D34 -1.04032 0.00000 0.00000 -0.00063 -0.00063 -1.04095 D35 -2.97154 0.00000 0.00000 0.00001 0.00001 -2.97153 D36 0.58473 0.00000 0.00000 -0.00031 -0.00031 0.58443 D37 1.91913 0.00000 0.00000 -0.00063 -0.00063 1.91850 D38 -0.01209 0.00000 0.00000 0.00001 0.00001 -0.01208 D39 -2.73900 0.00000 0.00000 -0.00030 -0.00030 -2.73930 D40 1.04113 0.00000 0.00000 -0.00071 -0.00071 1.04042 D41 2.97142 0.00001 0.00000 0.00009 0.00009 2.97150 D42 -0.58413 0.00000 0.00000 -0.00049 -0.00049 -0.58462 D43 -1.91817 0.00000 0.00000 -0.00072 -0.00072 -1.91889 D44 0.01212 0.00001 0.00000 0.00007 0.00007 0.01219 D45 2.73975 0.00000 0.00000 -0.00050 -0.00050 2.73926 D46 2.14263 0.00000 0.00000 -0.00039 -0.00039 2.14223 D47 -1.38413 -0.00001 0.00000 -0.00095 -0.00095 -1.38509 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.004161 0.001800 NO RMS Displacement 0.001142 0.001200 YES Predicted change in Energy=-1.386409D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.331773 0.905941 -0.235125 2 1 0 1.100307 1.422465 -1.158841 3 1 0 1.753924 1.540193 0.534265 4 6 0 1.545758 -0.459077 -0.226071 5 1 0 2.139994 -0.923728 0.550745 6 1 0 1.485284 -1.033626 -1.142514 7 6 0 -1.134907 -0.894524 -0.300949 8 6 0 -1.353593 0.499522 -0.310199 9 1 0 -1.620788 -1.499448 -1.066040 10 1 0 -1.999923 0.916646 -1.081979 11 6 0 -0.606352 1.335332 0.493960 12 1 0 -0.658009 2.409989 0.379925 13 1 0 -0.254016 1.022610 1.471968 14 6 0 -0.169505 -1.451026 0.512690 15 1 0 0.110599 -2.491274 0.412725 16 1 0 0.068085 -1.032841 1.485904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083339 0.000000 3 H 1.082796 1.818704 0.000000 4 C 1.381719 2.146786 2.149075 0.000000 5 H 2.149071 3.083547 2.494039 1.082803 0.000000 6 H 2.146821 2.486133 3.083553 1.083342 1.818750 7 C 3.054590 3.331757 3.869209 2.716834 3.383964 8 C 2.716984 2.755656 3.384195 3.054869 3.869369 9 H 3.897940 3.993814 4.815504 3.437286 4.133876 10 H 3.437655 3.142163 4.134299 3.898339 4.815774 11 C 2.114774 2.377400 2.369493 2.893083 3.556543 12 H 2.568984 2.536668 2.568616 3.668155 4.355649 13 H 2.332918 2.985838 2.275742 2.884081 3.219964 14 C 2.892811 3.558566 3.556323 2.114677 2.369236 15 H 3.667703 4.332055 4.355229 2.568573 2.568014 16 H 2.884047 3.753490 3.219965 2.333149 2.275793 6 7 8 9 10 6 H 0.000000 7 C 2.755537 0.000000 8 C 3.332044 1.411125 0.000000 9 H 3.141739 1.089669 2.153735 0.000000 10 H 3.994233 2.153741 1.089670 2.445712 0.000000 11 C 3.558785 2.425595 1.379717 3.390967 2.144976 12 H 4.332437 3.407467 2.147089 4.278020 2.483540 13 H 3.753503 2.755832 2.158427 3.830187 3.095491 14 C 2.377447 1.379747 2.425664 2.144984 3.391057 15 H 2.536388 2.147143 3.407542 2.483579 4.278126 16 H 2.986141 2.158510 2.755956 3.095551 3.830298 11 12 13 14 15 11 C 0.000000 12 H 1.081924 0.000000 13 H 1.085558 1.811239 0.000000 14 C 2.820457 3.894059 2.654474 0.000000 15 H 3.894038 4.961272 3.688133 1.081928 0.000000 16 H 2.654631 3.688290 2.080583 1.085575 1.811228 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.455709 -0.692362 -0.253939 2 1 0 -1.291591 -1.244398 -1.171515 3 1 0 -1.982787 -1.249080 0.510719 4 6 0 -1.457238 0.689356 -0.253995 5 1 0 -1.985369 1.244957 0.510758 6 1 0 -1.294296 1.241733 -1.171579 7 6 0 1.259360 0.706904 -0.285135 8 6 0 1.261071 -0.704220 -0.285078 9 1 0 1.844819 1.224873 -1.044295 10 1 0 1.847899 -1.220838 -1.044103 11 6 0 0.381244 -1.409876 0.509637 12 1 0 0.268770 -2.480421 0.400809 13 1 0 0.065476 -1.040270 1.480264 14 6 0 0.378071 1.410579 0.509770 15 1 0 0.263008 2.480847 0.400893 16 1 0 0.063286 1.040312 1.480484 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992430 3.8661556 2.4556702 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 144.0469739361 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 1\Mpg15_TS_REOPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000033 -0.000021 -0.000603 Ang= -0.07 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) = 0.112860208762 A.U. after 11 cycles NFock= 10 Conv=0.51D-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 0.000007890 0.000059041 -0.000016715 2 1 -0.000011658 0.000004187 0.000002434 3 1 -0.000014506 -0.000006076 0.000011419 4 6 -0.000005715 -0.000049020 0.000014466 5 1 -0.000002600 0.000003877 0.000002017 6 1 -0.000007200 -0.000003235 0.000005127 7 6 -0.000031252 0.000019124 -0.000010375 8 6 -0.000013146 -0.000052278 -0.000044053 9 1 -0.000000158 0.000000648 -0.000001556 10 1 0.000001618 -0.000001087 -0.000002991 11 6 0.000022530 0.000033373 0.000043058 12 1 0.000006485 0.000000080 -0.000002140 13 1 0.000015829 0.000002304 -0.000000048 14 6 0.000031460 -0.000015031 0.000012688 15 1 -0.000008744 -0.000001559 0.000000535 16 1 0.000009168 0.000005653 -0.000013866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059041 RMS 0.000019884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062032 RMS 0.000009405 Search for a saddle point. Step number 8 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 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07858 0.00157 0.00771 0.00819 0.00888 Eigenvalues --- 0.01113 0.01314 0.01550 0.01616 0.01861 Eigenvalues --- 0.02050 0.02387 0.02529 0.02614 0.03083 Eigenvalues --- 0.03333 0.03984 0.04347 0.04749 0.05404 Eigenvalues --- 0.05799 0.06127 0.06443 0.08008 0.09249 Eigenvalues --- 0.10749 0.10991 0.12074 0.21803 0.22692 Eigenvalues --- 0.25080 0.26085 0.26417 0.27105 0.27280 Eigenvalues --- 0.27362 0.27678 0.27909 0.39786 0.61647 Eigenvalues --- 0.63089 0.69462 Eigenvectors required to have negative eigenvalues: R4 R9 D36 D42 D39 1 0.54033 0.52503 -0.21651 0.19381 -0.18820 A29 D45 D6 R5 D1 1 0.18027 0.16351 -0.14731 0.14430 0.14230 RFO step: Lambda0=4.795518392D-09 Lambda=-7.46871438D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024594 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04721 R2 2.04619 0.00000 0.00000 0.00001 0.00001 2.04620 R3 2.61107 0.00005 0.00000 0.00006 0.00006 2.61113 R4 3.99634 -0.00001 0.00000 -0.00042 -0.00042 3.99592 R5 4.40858 0.00000 0.00000 -0.00019 -0.00019 4.40838 R6 4.30053 -0.00001 0.00000 -0.00062 -0.00062 4.29991 R7 2.04620 0.00000 0.00000 -0.00002 -0.00002 2.04618 R8 2.04722 0.00000 0.00000 -0.00003 -0.00003 2.04719 R9 3.99616 0.00000 0.00000 0.00037 0.00037 3.99653 R10 4.40901 -0.00001 0.00000 -0.00080 -0.00080 4.40821 R11 2.66664 -0.00001 0.00000 -0.00004 -0.00004 2.66660 R12 2.05918 0.00000 0.00000 0.00001 0.00001 2.05918 R13 2.60734 0.00003 0.00000 0.00001 0.00001 2.60735 R14 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R15 2.60729 0.00006 0.00000 0.00010 0.00009 2.60738 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.05141 0.00000 0.00000 0.00001 0.00001 2.05142 R18 2.04455 0.00000 0.00000 -0.00002 -0.00002 2.04453 R19 2.05144 0.00000 0.00000 -0.00004 -0.00004 2.05140 A1 1.99312 0.00000 0.00000 0.00010 0.00010 1.99322 A2 2.10564 0.00000 0.00000 0.00010 0.00010 2.10574 A3 1.57214 0.00000 0.00000 0.00002 0.00002 1.57215 A4 2.04300 0.00000 0.00000 0.00002 0.00002 2.04302 A5 2.11022 0.00000 0.00000 -0.00011 -0.00011 2.11011 A6 1.56420 0.00000 0.00000 -0.00010 -0.00010 1.56409 A7 1.91799 -0.00001 0.00000 -0.00012 -0.00012 1.91787 A8 1.72124 0.00000 0.00000 -0.00007 -0.00007 1.72117 A9 2.11020 0.00000 0.00000 -0.00005 -0.00005 2.11015 A10 2.10569 0.00000 0.00000 0.00006 0.00006 2.10575 A11 1.91780 0.00001 0.00000 0.00015 0.00015 1.91795 A12 1.72103 0.00000 0.00000 0.00008 0.00008 1.72112 A13 1.99319 0.00000 0.00000 0.00008 0.00008 1.99326 A14 1.56402 0.00000 0.00000 -0.00010 -0.00010 1.56392 A15 1.28245 0.00000 0.00000 -0.00014 -0.00014 1.28231 A16 1.57227 -0.00001 0.00000 -0.00026 -0.00026 1.57201 A17 2.04310 -0.00001 0.00000 -0.00018 -0.00018 2.04292 A18 2.06544 0.00000 0.00000 0.00001 0.00001 2.06545 A19 2.10686 0.00000 0.00000 -0.00001 -0.00001 2.10685 A20 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A21 2.06545 0.00000 0.00000 -0.00001 -0.00001 2.06544 A22 2.10679 0.00000 0.00000 0.00007 0.00007 2.10686 A23 2.09689 0.00000 0.00000 -0.00004 -0.00004 2.09684 A24 1.74407 -0.00001 0.00000 0.00001 0.00001 1.74408 A25 1.78145 -0.00001 0.00000 -0.00024 -0.00024 1.78121 A26 2.11113 0.00000 0.00000 -0.00002 -0.00002 2.11111 A27 2.12512 0.00000 0.00000 0.00007 0.00007 2.12519 A28 1.97860 0.00000 0.00000 0.00001 0.00001 1.97861 A29 1.41986 0.00000 0.00000 0.00000 0.00000 1.41985 A30 1.74399 0.00000 0.00000 -0.00005 -0.00005 1.74394 A31 1.78108 0.00001 0.00000 0.00047 0.00047 1.78154 A32 2.11117 0.00000 0.00000 -0.00003 -0.00003 2.11114 A33 2.12519 0.00000 0.00000 0.00003 0.00003 2.12522 A34 1.97855 0.00000 0.00000 0.00007 0.00007 1.97862 D1 2.71411 0.00000 0.00000 0.00001 0.00001 2.71412 D2 -0.00006 0.00000 0.00000 -0.00024 -0.00024 -0.00029 D3 -1.78867 0.00001 0.00000 -0.00004 -0.00004 -1.78871 D4 -2.24537 0.00001 0.00000 -0.00011 -0.00011 -2.24548 D5 0.00024 0.00000 0.00000 -0.00026 -0.00026 -0.00001 D6 -2.71392 -0.00001 0.00000 -0.00051 -0.00051 -2.71443 D7 1.78065 0.00000 0.00000 -0.00031 -0.00031 1.78034 D8 1.32395 0.00000 0.00000 -0.00038 -0.00038 1.32357 D9 -1.78053 0.00000 0.00000 0.00001 0.00001 -1.78053 D10 1.78849 0.00000 0.00000 -0.00024 -0.00024 1.78824 D11 -0.00012 0.00000 0.00000 -0.00005 -0.00005 -0.00017 D12 -0.45683 0.00000 0.00000 -0.00011 -0.00011 -0.45694 D13 -1.32376 0.00000 0.00000 0.00005 0.00005 -1.32371 D14 2.24526 0.00000 0.00000 -0.00020 -0.00020 2.24506 D15 0.45665 0.00000 0.00000 0.00000 0.00000 0.45665 D16 -0.00005 0.00000 0.00000 -0.00007 -0.00007 -0.00012 D17 1.23554 0.00000 0.00000 0.00011 0.00011 1.23565 D18 -0.94356 0.00000 0.00000 0.00022 0.00022 -0.94334 D19 -3.05452 0.00000 0.00000 0.00021 0.00021 -3.05431 D20 1.04956 0.00000 0.00000 0.00032 0.00032 1.04988 D21 -0.90870 0.00000 0.00000 0.00002 0.00002 -0.90868 D22 -3.08780 0.00000 0.00000 0.00013 0.00013 -3.08767 D23 0.87117 -0.00001 0.00000 -0.00025 -0.00025 0.87091 D24 0.90896 0.00000 0.00000 -0.00004 -0.00004 0.90892 D25 3.08793 0.00000 0.00000 0.00008 0.00008 3.08801 D26 3.05464 0.00000 0.00000 -0.00011 -0.00011 3.05453 D27 -1.04957 0.00000 0.00000 0.00001 0.00001 -1.04956 D28 -1.23536 0.00000 0.00000 -0.00003 -0.00003 -1.23539 D29 0.94362 0.00000 0.00000 0.00009 0.00009 0.94371 D30 0.00016 0.00000 0.00000 -0.00038 -0.00038 -0.00023 D31 -2.96237 0.00000 0.00000 -0.00046 -0.00046 -2.96283 D32 2.96282 0.00000 0.00000 -0.00038 -0.00038 2.96244 D33 0.00029 -0.00001 0.00000 -0.00046 -0.00046 -0.00017 D34 -1.04095 0.00000 0.00000 0.00047 0.00047 -1.04048 D35 -2.97153 0.00000 0.00000 -0.00006 -0.00006 -2.97160 D36 0.58443 0.00000 0.00000 -0.00027 -0.00027 0.58415 D37 1.91850 0.00000 0.00000 0.00047 0.00047 1.91897 D38 -0.01208 0.00000 0.00000 -0.00006 -0.00006 -0.01214 D39 -2.73930 0.00000 0.00000 -0.00027 -0.00027 -2.73958 D40 1.04042 0.00001 0.00000 0.00043 0.00043 1.04085 D41 2.97150 0.00000 0.00000 0.00012 0.00012 2.97163 D42 -0.58462 0.00001 0.00000 0.00029 0.00029 -0.58433 D43 -1.91889 0.00001 0.00000 0.00034 0.00034 -1.91855 D44 0.01219 0.00000 0.00000 0.00004 0.00004 0.01223 D45 2.73926 0.00000 0.00000 0.00020 0.00020 2.73946 D46 2.14223 0.00000 0.00000 0.00005 0.00005 2.14228 D47 -1.38509 0.00000 0.00000 0.00019 0.00019 -1.38489 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000795 0.001800 YES RMS Displacement 0.000246 0.001200 YES Predicted change in Energy=-3.494572D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0833 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0828 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3817 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1148 -DE/DX = 0.0 ! ! R5 R(1,13) 2.3329 -DE/DX = 0.0 ! ! R6 R(3,13) 2.2757 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0828 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0833 -DE/DX = 0.0 ! ! R9 R(4,14) 2.1147 -DE/DX = 0.0 ! ! R10 R(4,16) 2.3331 -DE/DX = 0.0 ! ! R11 R(7,8) 1.4111 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0897 -DE/DX = 0.0 ! ! R13 R(7,14) 1.3797 -DE/DX = 0.0 ! ! R14 R(8,10) 1.0897 -DE/DX = 0.0 ! ! R15 R(8,11) 1.3797 -DE/DX = 0.0001 ! ! R16 R(11,12) 1.0819 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0856 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0819 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.1974 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.644 -DE/DX = 0.0 ! ! A3 A(2,1,11) 90.0767 -DE/DX = 0.0 ! ! A4 A(2,1,13) 117.055 -DE/DX = 0.0 ! ! A5 A(3,1,4) 120.9065 -DE/DX = 0.0 ! ! A6 A(3,1,11) 89.6219 -DE/DX = 0.0 ! ! A7 A(4,1,11) 109.8929 -DE/DX = 0.0 ! ! A8 A(4,1,13) 98.6201 -DE/DX = 0.0 ! ! A9 A(1,4,5) 120.9056 -DE/DX = 0.0 ! ! A10 A(1,4,6) 120.6472 -DE/DX = 0.0 ! ! A11 A(1,4,14) 109.8818 -DE/DX = 0.0 ! ! A12 A(1,4,16) 98.6078 -DE/DX = 0.0 ! ! A13 A(5,4,6) 114.2011 -DE/DX = 0.0 ! ! A14 A(5,4,14) 89.6116 -DE/DX = 0.0 ! ! A15 A(5,4,16) 73.4791 -DE/DX = 0.0 ! ! A16 A(6,4,14) 90.0846 -DE/DX = 0.0 ! ! A17 A(6,4,16) 117.0612 -DE/DX = 0.0 ! ! A18 A(8,7,9) 118.3412 -DE/DX = 0.0 ! ! A19 A(8,7,14) 120.714 -DE/DX = 0.0 ! ! A20 A(9,7,14) 120.1411 -DE/DX = 0.0 ! ! A21 A(7,8,10) 118.3417 -DE/DX = 0.0 ! ! A22 A(7,8,11) 120.7104 -DE/DX = 0.0 ! ! A23 A(10,8,11) 120.1429 -DE/DX = 0.0 ! ! A24 A(1,11,8) 99.928 -DE/DX = 0.0 ! ! A25 A(1,11,12) 102.0696 -DE/DX = 0.0 ! ! A26 A(8,11,12) 120.959 -DE/DX = 0.0 ! ! A27 A(8,11,13) 121.7605 -DE/DX = 0.0 ! ! A28 A(12,11,13) 113.3654 -DE/DX = 0.0 ! ! A29 A(3,13,11) 81.3519 -DE/DX = 0.0 ! ! A30 A(4,14,7) 99.9233 -DE/DX = 0.0 ! ! A31 A(4,14,15) 102.0482 -DE/DX = 0.0 ! ! A32 A(7,14,15) 120.9613 -DE/DX = 0.0 ! ! A33 A(7,14,16) 121.7645 -DE/DX = 0.0 ! ! A34 A(15,14,16) 113.3627 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 155.507 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0032 -DE/DX = 0.0 ! ! D3 D(2,1,4,14) -102.4831 -DE/DX = 0.0 ! ! D4 D(2,1,4,16) -128.6502 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 0.014 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) -155.4962 -DE/DX = 0.0 ! ! D7 D(3,1,4,14) 102.0239 -DE/DX = 0.0 ! ! D8 D(3,1,4,16) 75.8568 -DE/DX = 0.0 ! ! D9 D(11,1,4,5) -102.0171 -DE/DX = 0.0 ! ! D10 D(11,1,4,6) 102.4727 -DE/DX = 0.0 ! ! D11 D(11,1,4,14) -0.0072 -DE/DX = 0.0 ! ! D12 D(11,1,4,16) -26.1742 -DE/DX = 0.0 ! ! D13 D(13,1,4,5) -75.8457 -DE/DX = 0.0 ! ! D14 D(13,1,4,6) 128.6441 -DE/DX = 0.0 ! ! D15 D(13,1,4,14) 26.1642 -DE/DX = 0.0 ! ! D16 D(13,1,4,16) -0.0029 -DE/DX = 0.0 ! ! D17 D(2,1,11,8) 70.7914 -DE/DX = 0.0 ! ! D18 D(2,1,11,12) -54.0618 -DE/DX = 0.0 ! ! D19 D(3,1,11,8) -175.0112 -DE/DX = 0.0 ! ! D20 D(3,1,11,12) 60.1356 -DE/DX = 0.0 ! ! D21 D(4,1,11,8) -52.0647 -DE/DX = 0.0 ! ! D22 D(4,1,11,12) -176.9179 -DE/DX = 0.0 ! ! D23 D(11,3,13,1) 49.9142 -DE/DX = 0.0 ! ! D24 D(1,4,14,7) 52.0794 -DE/DX = 0.0 ! ! D25 D(1,4,14,15) 176.9256 -DE/DX = 0.0 ! ! D26 D(5,4,14,7) 175.018 -DE/DX = 0.0 ! ! D27 D(5,4,14,15) -60.1358 -DE/DX = 0.0 ! ! D28 D(6,4,14,7) -70.7809 -DE/DX = 0.0 ! ! D29 D(6,4,14,15) 54.0653 -DE/DX = 0.0 ! ! D30 D(9,7,8,10) 0.0089 -DE/DX = 0.0 ! ! D31 D(9,7,8,11) -169.7312 -DE/DX = 0.0 ! ! D32 D(14,7,8,10) 169.7569 -DE/DX = 0.0 ! ! D33 D(14,7,8,11) 0.0168 -DE/DX = 0.0 ! ! D34 D(8,7,14,4) -59.642 -DE/DX = 0.0 ! ! D35 D(8,7,14,15) -170.2562 -DE/DX = 0.0 ! ! D36 D(8,7,14,16) 33.4853 -DE/DX = 0.0 ! ! D37 D(9,7,14,4) 109.9221 -DE/DX = 0.0 ! ! D38 D(9,7,14,15) -0.692 -DE/DX = 0.0 ! ! D39 D(9,7,14,16) -156.9506 -DE/DX = 0.0 ! ! D40 D(7,8,11,1) 59.6116 -DE/DX = 0.0 ! ! D41 D(7,8,11,12) 170.2546 -DE/DX = 0.0 ! ! D42 D(7,8,11,13) -33.4962 -DE/DX = 0.0 ! ! D43 D(10,8,11,1) -109.9443 -DE/DX = 0.0 ! ! D44 D(10,8,11,12) 0.6987 -DE/DX = 0.0 ! ! D45 D(10,8,11,13) 156.9479 -DE/DX = 0.0 ! ! D46 D(8,11,13,3) 122.741 -DE/DX = 0.0 ! ! D47 D(12,11,13,3) -79.3596 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.331773 0.905941 -0.235125 2 1 0 1.100307 1.422465 -1.158841 3 1 0 1.753924 1.540193 0.534265 4 6 0 1.545758 -0.459077 -0.226071 5 1 0 2.139994 -0.923728 0.550745 6 1 0 1.485284 -1.033626 -1.142514 7 6 0 -1.134907 -0.894524 -0.300949 8 6 0 -1.353593 0.499522 -0.310199 9 1 0 -1.620788 -1.499448 -1.066040 10 1 0 -1.999923 0.916646 -1.081979 11 6 0 -0.606352 1.335332 0.493960 12 1 0 -0.658009 2.409989 0.379925 13 1 0 -0.254016 1.022610 1.471968 14 6 0 -0.169505 -1.451026 0.512690 15 1 0 0.110599 -2.491274 0.412725 16 1 0 0.068085 -1.032841 1.485904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083339 0.000000 3 H 1.082796 1.818704 0.000000 4 C 1.381719 2.146786 2.149075 0.000000 5 H 2.149071 3.083547 2.494039 1.082803 0.000000 6 H 2.146821 2.486133 3.083553 1.083342 1.818750 7 C 3.054590 3.331757 3.869209 2.716834 3.383964 8 C 2.716984 2.755656 3.384195 3.054869 3.869369 9 H 3.897940 3.993814 4.815504 3.437286 4.133876 10 H 3.437655 3.142163 4.134299 3.898339 4.815774 11 C 2.114774 2.377400 2.369493 2.893083 3.556543 12 H 2.568984 2.536668 2.568616 3.668155 4.355649 13 H 2.332918 2.985838 2.275742 2.884081 3.219964 14 C 2.892811 3.558566 3.556323 2.114677 2.369236 15 H 3.667703 4.332055 4.355229 2.568573 2.568014 16 H 2.884047 3.753490 3.219965 2.333149 2.275793 6 7 8 9 10 6 H 0.000000 7 C 2.755537 0.000000 8 C 3.332044 1.411125 0.000000 9 H 3.141739 1.089669 2.153735 0.000000 10 H 3.994233 2.153741 1.089670 2.445712 0.000000 11 C 3.558785 2.425595 1.379717 3.390967 2.144976 12 H 4.332437 3.407467 2.147089 4.278020 2.483540 13 H 3.753503 2.755832 2.158427 3.830187 3.095491 14 C 2.377447 1.379747 2.425664 2.144984 3.391057 15 H 2.536388 2.147143 3.407542 2.483579 4.278126 16 H 2.986141 2.158510 2.755956 3.095551 3.830298 11 12 13 14 15 11 C 0.000000 12 H 1.081924 0.000000 13 H 1.085558 1.811239 0.000000 14 C 2.820457 3.894059 2.654474 0.000000 15 H 3.894038 4.961272 3.688133 1.081928 0.000000 16 H 2.654631 3.688290 2.080583 1.085575 1.811228 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.455709 -0.692362 -0.253939 2 1 0 -1.291591 -1.244398 -1.171515 3 1 0 -1.982787 -1.249080 0.510719 4 6 0 -1.457238 0.689356 -0.253995 5 1 0 -1.985369 1.244957 0.510758 6 1 0 -1.294296 1.241733 -1.171579 7 6 0 1.259360 0.706904 -0.285135 8 6 0 1.261071 -0.704220 -0.285078 9 1 0 1.844819 1.224873 -1.044295 10 1 0 1.847899 -1.220838 -1.044103 11 6 0 0.381244 -1.409876 0.509637 12 1 0 0.268770 -2.480421 0.400809 13 1 0 0.065476 -1.040270 1.480264 14 6 0 0.378071 1.410579 0.509770 15 1 0 0.263008 2.480847 0.400893 16 1 0 0.063286 1.040312 1.480484 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992430 3.8661556 2.4556702 ********************************************************************** 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 -- -1.05766 -0.95268 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50174 -0.46231 -0.46104 -0.44020 -0.42924 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01733 0.03067 0.09827 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20971 0.21009 0.21630 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95268 -0.92622 -0.80596 -0.75184 1 1 C 1S 0.27702 0.50615 -0.11955 -0.12798 -0.40899 2 1PX 0.04585 -0.04504 -0.03288 0.05747 0.03666 3 1PY 0.06291 0.14402 0.08505 -0.08304 0.27850 4 1PZ 0.01254 -0.00513 -0.01091 0.06219 0.00320 5 2 H 1S 0.11891 0.19662 -0.08214 -0.05942 -0.27195 6 3 H 1S 0.11318 0.21065 -0.07940 -0.01906 -0.28972 7 4 C 1S 0.27703 0.50625 0.11910 -0.12792 0.40903 8 1PX 0.04600 -0.04468 0.03276 0.05728 -0.03727 9 1PY -0.06281 -0.14405 0.08526 0.08321 0.27841 10 1PZ 0.01255 -0.00510 0.01093 0.06219 -0.00321 11 5 H 1S 0.11319 0.21071 0.07922 -0.01900 0.28973 12 6 H 1S 0.11892 0.19668 0.08196 -0.05938 0.27197 13 7 C 1S 0.42078 -0.30385 0.28799 -0.26966 -0.18315 14 1PX -0.08909 -0.01597 -0.08333 -0.15012 -0.01587 15 1PY -0.06861 0.06949 0.20454 0.20377 -0.12113 16 1PZ 0.05901 -0.01161 0.06471 0.17740 -0.00874 17 8 C 1S 0.42079 -0.30410 -0.28772 -0.26962 0.18318 18 1PX -0.08927 -0.01571 0.08289 -0.14965 0.01619 19 1PY 0.06841 -0.06934 0.20478 -0.20414 -0.12110 20 1PZ 0.05900 -0.01165 -0.06470 0.17739 0.00868 21 9 H 1S 0.13873 -0.12354 0.13525 -0.18308 -0.11906 22 10 H 1S 0.13872 -0.12366 -0.13513 -0.18306 0.11911 23 11 C 1S 0.34937 -0.08955 -0.47054 0.36867 0.04129 24 1PX 0.04139 -0.11780 -0.05602 -0.05837 0.16474 25 1PY 0.09851 -0.03994 0.01107 -0.08502 0.02324 26 1PZ -0.05784 0.03549 0.05754 0.12103 -0.05069 27 12 H 1S 0.12145 -0.01640 -0.22679 0.21652 -0.00736 28 13 H 1S 0.16153 -0.00786 -0.17523 0.23629 -0.03398 29 14 C 1S 0.34936 -0.08912 0.47063 0.36866 -0.04136 30 1PX 0.04158 -0.11785 0.05607 -0.05858 -0.16478 31 1PY -0.09841 0.03969 0.01118 0.08489 0.02292 32 1PZ -0.05786 0.03543 -0.05760 0.12104 0.05065 33 15 H 1S 0.12145 -0.01619 0.22681 0.21652 0.00738 34 16 H 1S 0.16151 -0.00771 0.17524 0.23629 0.03389 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51235 1 1 C 1S 0.14376 0.01037 -0.00304 -0.02074 0.02207 2 1PX -0.03177 -0.00555 -0.20017 0.11003 0.11513 3 1PY -0.09367 -0.09578 -0.04487 -0.19056 0.56153 4 1PZ -0.04966 -0.13620 0.42620 -0.22204 -0.02986 5 2 H 1S 0.12467 0.11912 -0.24210 0.19870 -0.17009 6 3 H 1S 0.07768 -0.02108 0.28216 -0.07460 -0.25523 7 4 C 1S -0.14376 0.01028 -0.00302 -0.02073 0.02210 8 1PX 0.03191 -0.00572 -0.20027 0.10958 0.11633 9 1PY -0.09361 0.09571 0.04446 0.19081 -0.56128 10 1PZ 0.04976 -0.13620 0.42621 -0.22207 -0.02975 11 5 H 1S -0.07761 -0.02115 0.28219 -0.07459 -0.25515 12 6 H 1S -0.12475 0.11906 -0.24209 0.19873 -0.17014 13 7 C 1S -0.28060 0.00137 0.02509 -0.01989 -0.01972 14 1PX -0.07022 0.12988 0.20767 0.18689 0.14005 15 1PY -0.16674 0.29737 -0.03780 -0.28589 0.05552 16 1PZ 0.11743 -0.23170 -0.13229 -0.16011 -0.07071 17 8 C 1S 0.28062 0.00139 0.02503 -0.01988 -0.01983 18 1PX 0.07069 0.13061 0.20757 0.18619 0.14043 19 1PY -0.16652 -0.29708 0.03833 0.28632 -0.05520 20 1PZ -0.11740 -0.23168 -0.13223 -0.16005 -0.07100 21 9 H 1S -0.25962 0.24394 0.13828 0.04724 0.10215 22 10 H 1S 0.25962 0.24395 0.13822 0.04722 0.10234 23 11 C 1S -0.23980 0.06009 -0.00919 -0.00420 0.02873 24 1PX 0.14976 0.01584 -0.08300 -0.24081 -0.00973 25 1PY 0.11936 -0.34622 -0.09878 -0.04840 -0.04947 26 1PZ -0.25300 -0.15536 0.15888 0.30688 0.14769 27 12 H 1S -0.18743 0.26314 0.05770 0.03524 0.03419 28 13 H 1S -0.24391 -0.14805 0.10468 0.23690 0.10508 29 14 C 1S 0.23980 0.06011 -0.00926 -0.00423 0.02881 30 1PX -0.15000 0.01503 -0.08318 -0.24086 -0.00969 31 1PY 0.11900 0.34625 0.09855 0.04797 0.04861 32 1PZ 0.25309 -0.15533 0.15882 0.30692 0.14789 33 15 H 1S 0.18741 0.26315 0.05765 0.03532 0.03358 34 16 H 1S 0.24397 -0.14801 0.10462 0.23687 0.10541 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46231 -0.46104 -0.44020 -0.42924 1 1 C 1S 0.02239 0.01000 0.00114 0.00356 0.00032 2 1PX -0.00010 -0.30398 0.11710 -0.16862 -0.15853 3 1PY -0.00305 -0.03442 -0.00192 0.10850 -0.00112 4 1PZ 0.04546 -0.18769 -0.27098 -0.04928 0.37588 5 2 H 1S -0.02462 0.09031 0.20031 -0.03134 -0.27953 6 3 H 1S 0.03473 0.02639 -0.20520 -0.00882 0.28243 7 4 C 1S -0.02236 0.01005 -0.00102 0.00356 -0.00032 8 1PX 0.00045 -0.30248 -0.12115 -0.16833 0.15854 9 1PY -0.00404 0.03379 -0.00173 -0.10887 -0.00082 10 1PZ -0.04537 -0.19136 0.26847 -0.04935 -0.37583 11 5 H 1S -0.03517 0.02360 0.20554 -0.00890 -0.28243 12 6 H 1S 0.02424 0.09305 -0.19911 -0.03129 0.27949 13 7 C 1S -0.06368 0.02264 0.06573 0.04697 0.02026 14 1PX 0.14281 0.28282 0.25296 0.04291 0.14701 15 1PY 0.00429 0.18513 0.02687 -0.38695 -0.00523 16 1PZ -0.20151 0.27736 -0.20492 0.19850 -0.13761 17 8 C 1S 0.06363 0.02352 -0.06543 0.04697 -0.02028 18 1PX -0.14278 0.28637 -0.24942 0.04194 -0.14722 19 1PY 0.00384 -0.18476 0.02394 0.38707 -0.00554 20 1PZ 0.20126 0.27487 0.20845 0.19848 0.13739 21 9 H 1S 0.12707 0.05279 0.27296 -0.22246 0.16184 22 10 H 1S -0.12691 0.05622 -0.27230 -0.22246 -0.16184 23 11 C 1S 0.05075 -0.00737 0.05263 0.00573 0.01051 24 1PX 0.08695 0.31216 0.11585 0.07467 0.10592 25 1PY 0.48473 0.04692 -0.01105 -0.32980 -0.05675 26 1PZ 0.11766 0.22815 -0.29334 -0.03733 -0.23672 27 12 H 1S -0.34731 -0.08541 0.05331 0.26966 0.06255 28 13 H 1S 0.18671 0.09260 -0.19995 -0.15847 -0.18445 29 14 C 1S -0.05072 -0.00670 -0.05272 0.00573 -0.01050 30 1PX -0.08817 0.31375 -0.11168 0.07392 -0.10586 31 1PY 0.48460 -0.04585 -0.01188 0.33001 -0.05701 32 1PZ -0.11756 0.22429 0.29630 -0.03738 0.23669 33 15 H 1S 0.34737 -0.08459 -0.05439 0.26969 -0.06255 34 16 H 1S -0.18661 0.08997 0.20112 -0.15850 0.18447 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01733 0.03067 0.09827 1 1 C 1S 0.02575 0.07509 0.04540 0.07015 0.05852 2 1PX -0.21645 0.47807 0.21429 0.48715 0.34853 3 1PY -0.02326 -0.09945 -0.04193 -0.06979 -0.05598 4 1PZ -0.10839 0.18613 0.09090 0.19698 0.14647 5 2 H 1S 0.07576 0.02325 0.04273 -0.03131 -0.00197 6 3 H 1S 0.05223 0.00993 0.04852 -0.04310 0.00075 7 4 C 1S -0.02532 0.07520 0.04534 -0.07014 -0.05849 8 1PX 0.21951 0.47649 0.21396 -0.48711 -0.34845 9 1PY -0.02212 0.10063 0.04239 -0.07085 -0.05672 10 1PZ 0.10951 0.18538 0.09081 -0.19698 -0.14646 11 5 H 1S -0.05217 0.01024 0.04857 0.04306 -0.00080 12 6 H 1S -0.07558 0.02376 0.04274 0.03129 0.00198 13 7 C 1S 0.00053 0.00637 -0.00424 -0.01677 0.05368 14 1PX -0.20546 0.34252 -0.22894 -0.34364 0.30371 15 1PY -0.03548 0.02238 -0.04765 -0.00969 0.00324 16 1PZ -0.25317 0.29738 -0.20905 -0.29243 0.29847 17 8 C 1S -0.00046 0.00638 -0.00425 0.01679 -0.05370 18 1PX 0.20767 0.34113 -0.22887 0.34368 -0.30365 19 1PY -0.03509 -0.02132 0.04707 -0.00889 0.00250 20 1PZ 0.25509 0.29590 -0.20898 0.29259 -0.29854 21 9 H 1S 0.05375 -0.00678 -0.03358 0.01100 -0.00101 22 10 H 1S -0.05378 -0.00652 -0.03356 -0.01096 0.00098 23 11 C 1S -0.05771 -0.04427 -0.08133 -0.01820 -0.04927 24 1PX 0.46830 0.03382 0.47996 -0.03035 0.34809 25 1PY -0.15972 -0.03771 -0.14419 -0.00643 -0.09784 26 1PZ 0.26422 -0.04339 0.28360 -0.02158 0.17987 27 12 H 1S 0.04138 0.00861 0.00710 -0.00183 -0.02129 28 13 H 1S -0.00694 -0.09707 0.01203 -0.07278 0.01736 29 14 C 1S 0.05739 -0.04466 -0.08129 0.01821 0.04927 30 1PX -0.46775 0.03662 0.47971 0.03013 -0.34789 31 1PY -0.16056 0.03877 0.14530 -0.00640 -0.09868 32 1PZ -0.26436 -0.04163 0.28351 0.02144 -0.17984 33 15 H 1S -0.04131 0.00882 0.00707 0.00188 0.02132 34 16 H 1S 0.00634 -0.09703 0.01206 0.07275 -0.01736 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20971 0.21009 0.21630 1 1 C 1S 0.01086 0.00310 0.20524 -0.02389 0.01615 2 1PX 0.00023 0.01141 0.06665 0.17248 0.00047 3 1PY 0.02358 -0.00185 0.62743 0.02452 -0.01622 4 1PZ 0.00049 -0.00453 0.02804 -0.39916 -0.04757 5 2 H 1S 0.00329 -0.00747 0.16851 -0.36497 -0.06318 6 3 H 1S 0.00908 0.00537 0.16346 0.41318 0.02787 7 4 C 1S -0.01086 0.00308 -0.20497 -0.02587 0.01620 8 1PX -0.00028 0.01143 -0.06971 0.17183 0.00041 9 1PY 0.02358 0.00186 0.62751 -0.01806 0.01614 10 1PZ -0.00049 -0.00453 -0.02420 -0.39949 -0.04754 11 5 H 1S -0.00909 0.00538 -0.16750 0.41159 0.02784 12 6 H 1S -0.00329 -0.00745 -0.16500 -0.36663 -0.06315 13 7 C 1S -0.14347 0.07215 0.00612 0.02409 -0.24224 14 1PX -0.05776 -0.29673 -0.00657 -0.00121 0.07256 15 1PY 0.56917 0.06195 -0.03712 0.01699 -0.15054 16 1PZ 0.04732 0.29526 -0.00635 0.00454 -0.06981 17 8 C 1S 0.14346 0.07203 -0.00638 0.02392 -0.24174 18 1PX 0.05647 -0.29660 0.00666 -0.00109 0.07212 19 1PY 0.56931 -0.06249 -0.03692 -0.01737 0.15083 20 1PZ -0.04741 0.29509 0.00633 0.00458 -0.06973 21 9 H 1S -0.11077 0.31075 0.01462 -0.02065 0.16613 22 10 H 1S 0.11070 0.31083 -0.01437 -0.02075 0.16589 23 11 C 1S 0.03952 -0.14392 -0.02911 -0.01870 0.14516 24 1PX 0.12982 -0.22000 -0.00103 -0.00912 0.10894 25 1PY 0.22601 -0.08940 0.00216 -0.03983 0.40410 26 1PZ -0.02702 0.31188 -0.00541 -0.01829 0.07989 27 12 H 1S 0.24691 0.04561 0.02675 -0.02804 0.29837 28 13 H 1S -0.07514 -0.20595 0.01933 0.03858 -0.28589 29 14 C 1S -0.03951 -0.14401 0.02927 -0.01849 0.14545 30 1PX -0.13028 -0.22027 0.00111 -0.00923 0.11001 31 1PY 0.22574 0.08898 0.00173 0.03986 -0.40401 32 1PZ 0.02695 0.31202 0.00558 -0.01822 0.07983 33 15 H 1S -0.24695 0.04560 -0.02642 -0.02828 0.29830 34 16 H 1S 0.07522 -0.20597 -0.01970 0.03843 -0.28607 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22902 0.23496 0.23825 1 1 C 1S -0.00709 0.08882 0.09905 -0.47070 0.02678 2 1PX 0.01919 -0.03852 -0.02241 0.13213 0.00494 3 1PY -0.00767 0.02374 -0.06792 -0.03110 0.04027 4 1PZ 0.00275 0.01454 -0.01957 -0.06243 -0.02914 5 2 H 1S 0.00435 -0.03583 -0.10340 0.25278 -0.01885 6 3 H 1S 0.00307 -0.07157 -0.07811 0.40770 0.02325 7 4 C 1S 0.00715 -0.08891 0.09932 0.47090 -0.02676 8 1PX -0.01917 0.03846 -0.02264 -0.13204 -0.00501 9 1PY -0.00767 0.02377 0.06789 -0.03122 0.04027 10 1PZ -0.00279 -0.01450 -0.01955 0.06245 0.02913 11 5 H 1S -0.00310 0.07161 -0.07837 -0.40790 -0.02326 12 6 H 1S -0.00445 0.03595 -0.10356 -0.25298 0.01882 13 7 C 1S -0.35199 0.34035 -0.00592 0.07369 -0.15116 14 1PX 0.24865 0.13157 0.05841 0.04242 0.07836 15 1PY -0.03098 -0.05515 -0.03323 0.00476 0.28473 16 1PZ -0.17393 -0.15556 -0.08068 -0.07025 -0.10180 17 8 C 1S 0.35211 -0.34055 -0.00672 -0.07375 0.15163 18 1PX -0.24874 -0.13145 0.05825 -0.04254 -0.07894 19 1PY -0.03161 -0.05537 0.03319 0.00469 0.28419 20 1PZ 0.17401 0.15560 -0.08045 0.07036 0.10154 21 9 H 1S 0.04810 -0.39974 -0.05212 -0.11404 -0.11062 22 10 H 1S -0.04805 0.39994 -0.05142 0.11420 0.10999 23 11 C 1S -0.21322 0.16674 0.39977 -0.00854 0.18662 24 1PX -0.23203 -0.01924 -0.04558 -0.01070 -0.05059 25 1PY -0.03912 0.11610 -0.14246 0.01542 -0.36978 26 1PZ 0.34155 0.15094 0.14482 -0.01131 -0.00756 27 12 H 1S 0.14830 0.00174 -0.38427 0.00034 -0.43421 28 13 H 1S -0.20164 -0.31392 -0.32137 -0.00280 -0.02489 29 14 C 1S 0.21331 -0.16715 0.39964 0.00811 -0.18656 30 1PX 0.23190 0.01911 -0.04604 0.01078 0.05123 31 1PY -0.03822 0.11564 0.14269 0.01534 -0.36974 32 1PZ -0.34152 -0.15113 0.14486 0.01112 0.00798 33 15 H 1S -0.14872 -0.00102 -0.38443 0.00004 0.43426 34 16 H 1S 0.20161 0.31417 -0.32120 0.00320 0.02450 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S -0.04493 0.10543 -0.36006 0.06489 2 1PX 0.00373 0.16430 0.05105 0.01037 3 1PY 0.03317 0.00732 0.27298 -0.01626 4 1PZ 0.00743 -0.45085 0.05040 0.00109 5 2 H 1S 0.04548 -0.42397 0.37705 -0.05682 6 3 H 1S 0.04074 0.27312 0.32985 -0.05602 7 4 C 1S -0.04502 -0.11008 -0.35837 -0.06462 8 1PX 0.00379 -0.16360 0.05359 -0.01038 9 1PY -0.03310 0.00346 -0.27291 -0.01607 10 1PZ 0.00747 0.45144 0.04459 -0.00114 11 5 H 1S 0.04075 -0.26880 0.33306 0.05578 12 6 H 1S 0.04555 0.42876 0.37138 0.05653 13 7 C 1S -0.29832 0.01275 0.01750 0.06273 14 1PX -0.06775 -0.01003 0.03866 0.19786 15 1PY -0.24335 -0.02361 0.01510 0.05227 16 1PZ 0.12819 0.01382 -0.02886 -0.26129 17 8 C 1S -0.29814 -0.01251 0.01752 -0.06272 18 1PX -0.06837 0.01059 0.03836 -0.19810 19 1PY 0.24358 -0.02380 -0.01472 0.05182 20 1PZ 0.12823 -0.01419 -0.02839 0.26135 21 9 H 1S 0.39636 0.01061 -0.05148 -0.28371 22 10 H 1S 0.39645 -0.01129 -0.05100 0.28379 23 11 C 1S 0.09257 0.00183 0.10154 -0.31182 24 1PX 0.12679 0.00431 -0.04619 0.02353 25 1PY -0.14331 0.02444 0.01102 -0.08962 26 1PZ -0.22877 0.01080 0.05672 -0.17366 27 12 H 1S -0.19948 0.02397 -0.06176 0.10426 28 13 H 1S 0.17200 -0.01679 -0.12801 0.38450 29 14 C 1S 0.09223 -0.00053 0.10188 0.31158 30 1PX 0.12644 -0.00498 -0.04611 -0.02326 31 1PY 0.14306 0.02429 -0.01142 -0.08960 32 1PZ -0.22875 -0.01007 0.05697 0.17351 33 15 H 1S -0.19880 -0.02476 -0.06165 -0.10417 34 16 H 1S 0.17203 0.01515 -0.12852 -0.38420 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11900 2 1PX -0.01102 1.02282 3 1PY -0.05839 0.00965 1.02278 4 1PZ -0.00605 -0.03902 0.00811 1.11574 5 2 H 1S 0.55442 0.14471 -0.39634 -0.69517 0.85615 6 3 H 1S 0.55473 -0.38346 -0.39904 0.59512 -0.01057 7 4 C 1S 0.30559 0.07344 0.49441 0.03029 -0.00744 8 1PX 0.07456 0.66164 -0.05039 0.22468 -0.01687 9 1PY -0.49424 0.05324 -0.64641 0.02035 0.01199 10 1PZ 0.03033 0.22468 -0.01981 0.19350 0.00264 11 5 H 1S -0.00971 -0.01901 -0.01502 -0.01897 0.07692 12 6 H 1S -0.00745 -0.01683 -0.01204 0.00265 -0.02617 13 7 C 1S -0.00625 -0.01331 0.00011 -0.00548 0.00161 14 1PX 0.03936 0.21622 -0.02909 0.08629 -0.00248 15 1PY 0.00584 0.02349 -0.00580 0.01120 0.00098 16 1PZ 0.02950 0.17256 -0.02444 0.06740 -0.00104 17 8 C 1S -0.00181 -0.00221 0.00068 0.00571 0.00072 18 1PX 0.02102 -0.00765 -0.02389 0.00273 0.02824 19 1PY -0.00426 -0.00050 0.00596 -0.00784 -0.00426 20 1PZ 0.02366 -0.01319 -0.02096 0.00324 0.02079 21 9 H 1S 0.00346 0.00330 -0.00007 0.00161 0.00308 22 10 H 1S 0.00421 0.02531 -0.00140 0.00861 0.00669 23 11 C 1S 0.01376 0.13457 -0.01930 0.04806 0.00666 24 1PX -0.10909 -0.40006 0.08541 -0.17387 -0.01388 25 1PY 0.04816 0.14868 -0.01709 0.05779 0.00270 26 1PZ -0.06670 -0.22201 0.04967 -0.09424 -0.01079 27 12 H 1S -0.00498 -0.00258 -0.00106 -0.00025 0.00619 28 13 H 1S 0.00531 0.02223 0.00137 0.01235 0.00105 29 14 C 1S -0.00427 -0.03244 0.00089 -0.01398 0.00882 30 1PX -0.00869 0.00861 0.02249 0.00303 -0.03340 31 1PY 0.00407 0.00735 0.01021 0.00281 -0.01346 32 1PZ -0.01254 -0.01817 0.01452 -0.00978 -0.01841 33 15 H 1S 0.00903 -0.00547 0.01366 -0.00215 -0.00233 34 16 H 1S -0.00852 -0.05383 0.00728 -0.01924 0.00253 6 7 8 9 10 6 3 H 1S 0.86255 7 4 C 1S -0.00971 1.11900 8 1PX -0.01905 -0.01118 1.02286 9 1PY 0.01498 0.05836 -0.00963 1.02274 10 1PZ -0.01897 -0.00608 -0.03902 -0.00818 1.11571 11 5 H 1S -0.02606 0.55472 -0.38427 0.39822 0.59515 12 6 H 1S 0.07692 0.55444 0.14386 0.39663 -0.69516 13 7 C 1S 0.00204 -0.00181 -0.00221 -0.00068 0.00571 14 1PX -0.00866 0.02100 -0.00773 0.02387 0.00273 15 1PY -0.00213 0.00432 0.00047 0.00602 0.00785 16 1PZ -0.00720 0.02366 -0.01326 0.02094 0.00325 17 8 C 1S 0.00802 -0.00625 -0.01329 -0.00014 -0.00548 18 1PX 0.03161 0.03934 0.21615 0.02957 0.08627 19 1PY -0.00791 -0.00575 -0.02295 -0.00577 -0.01099 20 1PZ 0.03353 0.02949 0.17253 0.02483 0.06739 21 9 H 1S 0.00247 0.00421 0.02532 0.00145 0.00861 22 10 H 1S 0.00014 0.00346 0.00329 0.00007 0.00160 23 11 C 1S -0.00044 -0.00427 -0.03245 -0.00095 -0.01397 24 1PX -0.02487 -0.00868 0.00870 -0.02250 0.00303 25 1PY 0.00036 -0.00409 -0.00739 0.01014 -0.00281 26 1PZ -0.01252 -0.01254 -0.01815 -0.01457 -0.00979 27 12 H 1S 0.00681 0.00903 -0.00541 -0.01367 -0.00214 28 13 H 1S 0.00607 -0.00851 -0.05384 -0.00740 -0.01924 29 14 C 1S 0.00897 0.01374 0.13452 0.01958 0.04806 30 1PX -0.03439 -0.10898 -0.39959 -0.08624 -0.17377 31 1PY -0.01422 -0.04840 -0.14954 -0.01761 -0.05819 32 1PZ -0.02079 -0.06668 -0.22186 -0.05015 -0.09421 33 15 H 1S -0.00197 -0.00497 -0.00254 0.00106 -0.00024 34 16 H 1S 0.00585 0.00530 0.02221 -0.00133 0.01232 11 12 13 14 15 11 5 H 1S 0.86255 12 6 H 1S -0.01059 0.85615 13 7 C 1S 0.00801 0.00071 1.10056 14 1PX 0.03162 0.02823 0.05274 1.00950 15 1PY 0.00799 0.00432 0.02905 0.02694 0.99315 16 1PZ 0.03353 0.02077 -0.03462 -0.00520 -0.02305 17 8 C 1S 0.00203 0.00161 0.28489 0.01719 -0.48753 18 1PX -0.00865 -0.00247 0.01600 0.36982 -0.01237 19 1PY 0.00211 -0.00099 0.48759 0.01483 -0.64805 20 1PZ -0.00719 -0.00104 0.03087 0.24251 -0.01620 21 9 H 1S 0.00015 0.00670 0.56720 0.42498 0.38055 22 10 H 1S 0.00247 0.00308 -0.01954 -0.00769 0.01994 23 11 C 1S 0.00897 0.00882 -0.00276 -0.00710 0.00747 24 1PX -0.03442 -0.03342 -0.00240 0.00219 0.02564 25 1PY 0.01414 0.01338 -0.01311 -0.01879 0.01552 26 1PZ -0.02080 -0.01841 -0.00891 -0.01477 -0.00070 27 12 H 1S -0.00197 -0.00233 0.04892 0.00318 -0.06705 28 13 H 1S 0.00585 0.00253 -0.01653 -0.03886 0.01703 29 14 C 1S -0.00043 0.00665 0.29854 -0.36436 0.23841 30 1PX -0.02491 -0.01386 0.33426 0.19581 0.30694 31 1PY -0.00043 -0.00273 -0.25572 0.34447 -0.06572 32 1PZ -0.01252 -0.01078 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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 1.08814 32 1PZ 0.00000 1.07114 33 15 H 1S 0.00000 0.00000 0.86534 34 16 H 1S 0.00000 0.00000 0.00000 0.85080 Gross orbital populations: 1 1 1 C 1S 1.11900 2 1PX 1.02282 3 1PY 1.02278 4 1PZ 1.11574 5 2 H 1S 0.85615 6 3 H 1S 0.86255 7 4 C 1S 1.11900 8 1PX 1.02286 9 1PY 1.02274 10 1PZ 1.11571 11 5 H 1S 0.86255 12 6 H 1S 0.85615 13 7 C 1S 1.10056 14 1PX 1.00950 15 1PY 0.99315 16 1PZ 1.05071 17 8 C 1S 1.10056 18 1PX 1.00961 19 1PY 0.99302 20 1PZ 1.05071 21 9 H 1S 0.86250 22 10 H 1S 0.86250 23 11 C 1S 1.12396 24 1PX 0.98520 25 1PY 1.08812 26 1PZ 1.07116 27 12 H 1S 0.86534 28 13 H 1S 0.85079 29 14 C 1S 1.12397 30 1PX 0.98517 31 1PY 1.08814 32 1PZ 1.07114 33 15 H 1S 0.86534 34 16 H 1S 0.85080 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280324 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856153 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862553 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280315 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862549 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856152 7 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.153912 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.153900 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862498 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862498 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.268447 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865341 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 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 0.850793 0.000000 0.000000 0.000000 14 C 0.000000 4.268420 0.000000 0.000000 15 H 0.000000 0.000000 0.865343 0.000000 16 H 0.000000 0.000000 0.000000 0.850801 Mulliken charges: 1 1 C -0.280324 2 H 0.143847 3 H 0.137447 4 C -0.280315 5 H 0.137451 6 H 0.143848 7 C -0.153912 8 C -0.153900 9 H 0.137502 10 H 0.137502 11 C -0.268447 12 H 0.134659 13 H 0.149207 14 C -0.268420 15 H 0.134657 16 H 0.149199 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000970 4 C 0.000984 7 C -0.016410 8 C -0.016399 11 C 0.015418 14 C 0.015436 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5318 Y= -0.0003 Z= 0.1477 Tot= 0.5519 N-N= 1.440469739361D+02 E-N=-2.461439317123D+02 KE=-2.102710047062D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057661 -1.075206 2 O -0.952680 -0.971445 3 O -0.926220 -0.941262 4 O -0.805959 -0.818322 5 O -0.751840 -0.777569 6 O -0.656492 -0.680202 7 O -0.619259 -0.613087 8 O -0.588248 -0.586485 9 O -0.530471 -0.499587 10 O -0.512351 -0.489812 11 O -0.501744 -0.505148 12 O -0.462305 -0.453837 13 O -0.461040 -0.480578 14 O -0.440204 -0.447700 15 O -0.429243 -0.457713 16 O -0.327552 -0.360866 17 O -0.325328 -0.354731 18 V 0.017330 -0.260068 19 V 0.030665 -0.254568 20 V 0.098267 -0.218327 21 V 0.184946 -0.168045 22 V 0.193664 -0.188148 23 V 0.209708 -0.151706 24 V 0.210094 -0.237069 25 V 0.216298 -0.211573 26 V 0.218235 -0.178868 27 V 0.224919 -0.243724 28 V 0.229018 -0.244549 29 V 0.234962 -0.245843 30 V 0.238254 -0.189013 31 V 0.239731 -0.207078 32 V 0.244454 -0.201753 33 V 0.244617 -0.228606 34 V 0.249279 -0.209636 Total kinetic energy from orbitals=-2.102710047062D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RPM6|ZDO|C6H10|MPG15|23-Feb-2018|0| |# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Mpg15_TS_REOPT_2||0,1|C,1.3317730278,0.9059412969,-0 .2351254986|H,1.1003072438,1.4224653811,-1.1588413083|H,1.7539244067,1 .5401927615,0.5342647246|C,1.5457580124,-0.4590772676,-0.2260714158|H, 2.1399941437,-0.9237284702,0.5507452775|H,1.4852843958,-1.0336258705,- 1.1425141517|C,-1.1349068171,-0.8945242484,-0.3009492095|C,-1.35359275 88,0.4995223991,-0.3101990089|H,-1.6207883088,-1.4994481576,-1.0660400 458|H,-1.9999230555,0.9166462663,-1.0819793601|C,-0.6063519181,1.33533 22637,0.4939596594|H,-0.6580093102,2.4099891353,0.3799252061|H,-0.2540 158783,1.0226103768,1.4719676451|C,-0.1695052752,-1.4510256332,0.51268 99095|H,0.1105990023,-2.4912741285,0.4127245458|H,0.0680850896,-1.0328 411046,1.4859040306||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|R MSD=5.139e-009|RMSF=1.988e-005|Dipole=0.2056904,0.0325584,0.0614745|PG =C01 [X(C6H10)]||@ We make a living by what we get, we make a life by what we give. -- Sir Winston Churchill Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 13:54:57 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 1\Mpg15_TS_REOPT_2.chk" ---------------- Mpg15_TS_REOPT_2 ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.3317730278,0.9059412969,-0.2351254986 H,0,1.1003072438,1.4224653811,-1.1588413083 H,0,1.7539244067,1.5401927615,0.5342647246 C,0,1.5457580124,-0.4590772676,-0.2260714158 H,0,2.1399941437,-0.9237284702,0.5507452775 H,0,1.4852843958,-1.0336258705,-1.1425141517 C,0,-1.1349068171,-0.8945242484,-0.3009492095 C,0,-1.3535927588,0.4995223991,-0.3101990089 H,0,-1.6207883088,-1.4994481576,-1.0660400458 H,0,-1.9999230555,0.9166462663,-1.0819793601 C,0,-0.6063519181,1.3353322637,0.4939596594 H,0,-0.6580093102,2.4099891353,0.3799252061 H,0,-0.2540158783,1.0226103768,1.4719676451 C,0,-0.1695052752,-1.4510256332,0.5126899095 H,0,0.1105990023,-2.4912741285,0.4127245458 H,0,0.0680850896,-1.0328411046,1.4859040306 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0833 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0828 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3817 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1148 calculate D2E/DX2 analytically ! ! R5 R(1,13) 2.3329 calculate D2E/DX2 analytically ! ! R6 R(3,13) 2.2757 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0828 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.0833 calculate D2E/DX2 analytically ! ! R9 R(4,14) 2.1147 calculate D2E/DX2 analytically ! ! R10 R(4,16) 2.3331 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.4111 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.0897 calculate D2E/DX2 analytically ! ! R13 R(7,14) 1.3797 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.0897 calculate D2E/DX2 analytically ! ! R15 R(8,11) 1.3797 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0819 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.0856 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0819 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0856 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.1974 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.644 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 90.0767 calculate D2E/DX2 analytically ! ! A4 A(2,1,13) 117.055 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 120.9065 calculate D2E/DX2 analytically ! ! A6 A(3,1,11) 89.6219 calculate D2E/DX2 analytically ! ! A7 A(4,1,11) 109.8929 calculate D2E/DX2 analytically ! ! A8 A(4,1,13) 98.6201 calculate D2E/DX2 analytically ! ! A9 A(1,4,5) 120.9056 calculate D2E/DX2 analytically ! ! A10 A(1,4,6) 120.6472 calculate D2E/DX2 analytically ! ! A11 A(1,4,14) 109.8818 calculate D2E/DX2 analytically ! ! A12 A(1,4,16) 98.6078 calculate D2E/DX2 analytically ! ! A13 A(5,4,6) 114.2011 calculate D2E/DX2 analytically ! ! A14 A(5,4,14) 89.6116 calculate D2E/DX2 analytically ! ! A15 A(5,4,16) 73.4791 calculate D2E/DX2 analytically ! ! A16 A(6,4,14) 90.0846 calculate D2E/DX2 analytically ! ! A17 A(6,4,16) 117.0612 calculate D2E/DX2 analytically ! ! A18 A(8,7,9) 118.3412 calculate D2E/DX2 analytically ! ! A19 A(8,7,14) 120.714 calculate D2E/DX2 analytically ! ! A20 A(9,7,14) 120.1411 calculate D2E/DX2 analytically ! ! A21 A(7,8,10) 118.3417 calculate D2E/DX2 analytically ! ! A22 A(7,8,11) 120.7104 calculate D2E/DX2 analytically ! ! A23 A(10,8,11) 120.1429 calculate D2E/DX2 analytically ! ! A24 A(1,11,8) 99.928 calculate D2E/DX2 analytically ! ! A25 A(1,11,12) 102.0696 calculate D2E/DX2 analytically ! ! A26 A(8,11,12) 120.959 calculate D2E/DX2 analytically ! ! A27 A(8,11,13) 121.7605 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 113.3654 calculate D2E/DX2 analytically ! ! A29 A(3,13,11) 81.3519 calculate D2E/DX2 analytically ! ! A30 A(4,14,7) 99.9233 calculate D2E/DX2 analytically ! ! A31 A(4,14,15) 102.0482 calculate D2E/DX2 analytically ! ! A32 A(7,14,15) 120.9613 calculate D2E/DX2 analytically ! ! A33 A(7,14,16) 121.7645 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 113.3627 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 155.507 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.0032 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,14) -102.4831 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,16) -128.6502 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) 0.014 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) -155.4962 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,14) 102.0239 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,16) 75.8568 calculate D2E/DX2 analytically ! ! D9 D(11,1,4,5) -102.0171 calculate D2E/DX2 analytically ! ! D10 D(11,1,4,6) 102.4727 calculate D2E/DX2 analytically ! ! D11 D(11,1,4,14) -0.0072 calculate D2E/DX2 analytically ! ! D12 D(11,1,4,16) -26.1742 calculate D2E/DX2 analytically ! ! D13 D(13,1,4,5) -75.8457 calculate D2E/DX2 analytically ! ! D14 D(13,1,4,6) 128.6441 calculate D2E/DX2 analytically ! ! D15 D(13,1,4,14) 26.1642 calculate D2E/DX2 analytically ! ! D16 D(13,1,4,16) -0.0029 calculate D2E/DX2 analytically ! ! D17 D(2,1,11,8) 70.7914 calculate D2E/DX2 analytically ! ! D18 D(2,1,11,12) -54.0618 calculate D2E/DX2 analytically ! ! D19 D(3,1,11,8) -175.0112 calculate D2E/DX2 analytically ! ! D20 D(3,1,11,12) 60.1356 calculate D2E/DX2 analytically ! ! D21 D(4,1,11,8) -52.0647 calculate D2E/DX2 analytically ! ! D22 D(4,1,11,12) -176.9179 calculate D2E/DX2 analytically ! ! D23 D(11,3,13,1) 49.9142 calculate D2E/DX2 analytically ! ! D24 D(1,4,14,7) 52.0794 calculate D2E/DX2 analytically ! ! D25 D(1,4,14,15) 176.9256 calculate D2E/DX2 analytically ! ! D26 D(5,4,14,7) 175.018 calculate D2E/DX2 analytically ! ! D27 D(5,4,14,15) -60.1358 calculate D2E/DX2 analytically ! ! D28 D(6,4,14,7) -70.7809 calculate D2E/DX2 analytically ! ! D29 D(6,4,14,15) 54.0653 calculate D2E/DX2 analytically ! ! D30 D(9,7,8,10) 0.0089 calculate D2E/DX2 analytically ! ! D31 D(9,7,8,11) -169.7312 calculate D2E/DX2 analytically ! ! D32 D(14,7,8,10) 169.7569 calculate D2E/DX2 analytically ! ! D33 D(14,7,8,11) 0.0168 calculate D2E/DX2 analytically ! ! D34 D(8,7,14,4) -59.642 calculate D2E/DX2 analytically ! ! D35 D(8,7,14,15) -170.2562 calculate D2E/DX2 analytically ! ! D36 D(8,7,14,16) 33.4853 calculate D2E/DX2 analytically ! ! D37 D(9,7,14,4) 109.9221 calculate D2E/DX2 analytically ! ! D38 D(9,7,14,15) -0.692 calculate D2E/DX2 analytically ! ! D39 D(9,7,14,16) -156.9506 calculate D2E/DX2 analytically ! ! D40 D(7,8,11,1) 59.6116 calculate D2E/DX2 analytically ! ! D41 D(7,8,11,12) 170.2546 calculate D2E/DX2 analytically ! ! D42 D(7,8,11,13) -33.4962 calculate D2E/DX2 analytically ! ! D43 D(10,8,11,1) -109.9443 calculate D2E/DX2 analytically ! ! D44 D(10,8,11,12) 0.6987 calculate D2E/DX2 analytically ! ! D45 D(10,8,11,13) 156.9479 calculate D2E/DX2 analytically ! ! D46 D(8,11,13,3) 122.741 calculate D2E/DX2 analytically ! ! D47 D(12,11,13,3) -79.3596 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.331773 0.905941 -0.235125 2 1 0 1.100307 1.422465 -1.158841 3 1 0 1.753924 1.540193 0.534265 4 6 0 1.545758 -0.459077 -0.226071 5 1 0 2.139994 -0.923728 0.550745 6 1 0 1.485284 -1.033626 -1.142514 7 6 0 -1.134907 -0.894524 -0.300949 8 6 0 -1.353593 0.499522 -0.310199 9 1 0 -1.620788 -1.499448 -1.066040 10 1 0 -1.999923 0.916646 -1.081979 11 6 0 -0.606352 1.335332 0.493960 12 1 0 -0.658009 2.409989 0.379925 13 1 0 -0.254016 1.022610 1.471968 14 6 0 -0.169505 -1.451026 0.512690 15 1 0 0.110599 -2.491274 0.412725 16 1 0 0.068085 -1.032841 1.485904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083339 0.000000 3 H 1.082796 1.818704 0.000000 4 C 1.381719 2.146786 2.149075 0.000000 5 H 2.149071 3.083547 2.494039 1.082803 0.000000 6 H 2.146821 2.486133 3.083553 1.083342 1.818750 7 C 3.054590 3.331757 3.869209 2.716834 3.383964 8 C 2.716984 2.755656 3.384195 3.054869 3.869369 9 H 3.897940 3.993814 4.815504 3.437286 4.133876 10 H 3.437655 3.142163 4.134299 3.898339 4.815774 11 C 2.114774 2.377400 2.369493 2.893083 3.556543 12 H 2.568984 2.536668 2.568616 3.668155 4.355649 13 H 2.332918 2.985838 2.275742 2.884081 3.219964 14 C 2.892811 3.558566 3.556323 2.114677 2.369236 15 H 3.667703 4.332055 4.355229 2.568573 2.568014 16 H 2.884047 3.753490 3.219965 2.333149 2.275793 6 7 8 9 10 6 H 0.000000 7 C 2.755537 0.000000 8 C 3.332044 1.411125 0.000000 9 H 3.141739 1.089669 2.153735 0.000000 10 H 3.994233 2.153741 1.089670 2.445712 0.000000 11 C 3.558785 2.425595 1.379717 3.390967 2.144976 12 H 4.332437 3.407467 2.147089 4.278020 2.483540 13 H 3.753503 2.755832 2.158427 3.830187 3.095491 14 C 2.377447 1.379747 2.425664 2.144984 3.391057 15 H 2.536388 2.147143 3.407542 2.483579 4.278126 16 H 2.986141 2.158510 2.755956 3.095551 3.830298 11 12 13 14 15 11 C 0.000000 12 H 1.081924 0.000000 13 H 1.085558 1.811239 0.000000 14 C 2.820457 3.894059 2.654474 0.000000 15 H 3.894038 4.961272 3.688133 1.081928 0.000000 16 H 2.654631 3.688290 2.080583 1.085575 1.811228 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.455709 -0.692362 -0.253939 2 1 0 -1.291591 -1.244398 -1.171515 3 1 0 -1.982787 -1.249080 0.510719 4 6 0 -1.457238 0.689356 -0.253995 5 1 0 -1.985369 1.244957 0.510758 6 1 0 -1.294296 1.241733 -1.171579 7 6 0 1.259360 0.706904 -0.285135 8 6 0 1.261071 -0.704220 -0.285078 9 1 0 1.844819 1.224873 -1.044295 10 1 0 1.847899 -1.220838 -1.044103 11 6 0 0.381244 -1.409876 0.509637 12 1 0 0.268770 -2.480421 0.400809 13 1 0 0.065476 -1.040270 1.480264 14 6 0 0.378071 1.410579 0.509770 15 1 0 0.263008 2.480847 0.400893 16 1 0 0.063286 1.040312 1.480484 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992430 3.8661556 2.4556702 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.750891423794 -1.308374128844 -0.479874856373 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -2.440753165572 -2.351572126009 -2.213841747121 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -3.746924195131 -2.360419761842 0.965118788896 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 -2.753781570366 1.302694660235 -0.479980714630 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 -3.751803595200 2.352627913990 0.965193406735 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 -2.445864689854 2.346535943773 -2.213962549038 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 13 - 16 2.379845485838 1.335855399612 -0.538826675165 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 C8 Shell 8 SP 6 bf 17 - 20 2.383078012227 -1.330783358824 -0.538719743233 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 3.486202349860 2.314674355825 -1.973431459698 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 3.492023832721 -2.307048730480 -1.973068507910 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 0.720445987923 -2.664280173615 0.963074163122 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 0.507902560960 -4.687316599298 0.757419981237 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 0.123732475662 -1.965824813139 2.797293866963 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 0.714449927532 2.665607228950 0.963326100659 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 0.497013159124 4.688121713539 0.757578363886 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 0.119592751269 1.965904338557 2.797710209768 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 144.0469739361 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 1\Mpg15_TS_REOPT_2.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) = 0.112860208762 A.U. after 2 cycles NFock= 1 Conv=0.13D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.26D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.51D-07 Max=1.95D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=4.19D-08 Max=2.60D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.07D-09 Max=3.89D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95268 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50174 -0.46231 -0.46104 -0.44020 -0.42924 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01733 0.03067 0.09827 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20971 0.21009 0.21630 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95268 -0.92622 -0.80596 -0.75184 1 1 C 1S 0.27702 0.50615 -0.11955 -0.12798 -0.40899 2 1PX 0.04585 -0.04504 -0.03288 0.05747 0.03666 3 1PY 0.06291 0.14402 0.08505 -0.08304 0.27850 4 1PZ 0.01254 -0.00513 -0.01091 0.06219 0.00320 5 2 H 1S 0.11891 0.19662 -0.08214 -0.05942 -0.27195 6 3 H 1S 0.11318 0.21065 -0.07940 -0.01906 -0.28972 7 4 C 1S 0.27703 0.50625 0.11910 -0.12792 0.40903 8 1PX 0.04600 -0.04468 0.03276 0.05728 -0.03727 9 1PY -0.06281 -0.14405 0.08526 0.08321 0.27841 10 1PZ 0.01255 -0.00510 0.01093 0.06219 -0.00321 11 5 H 1S 0.11319 0.21071 0.07922 -0.01900 0.28973 12 6 H 1S 0.11892 0.19668 0.08196 -0.05938 0.27197 13 7 C 1S 0.42078 -0.30385 0.28799 -0.26966 -0.18315 14 1PX -0.08909 -0.01597 -0.08333 -0.15012 -0.01587 15 1PY -0.06861 0.06949 0.20454 0.20377 -0.12113 16 1PZ 0.05901 -0.01161 0.06471 0.17740 -0.00874 17 8 C 1S 0.42079 -0.30410 -0.28772 -0.26962 0.18318 18 1PX -0.08927 -0.01571 0.08289 -0.14965 0.01619 19 1PY 0.06841 -0.06934 0.20478 -0.20414 -0.12110 20 1PZ 0.05900 -0.01165 -0.06470 0.17739 0.00868 21 9 H 1S 0.13873 -0.12354 0.13525 -0.18308 -0.11906 22 10 H 1S 0.13872 -0.12366 -0.13513 -0.18306 0.11911 23 11 C 1S 0.34937 -0.08955 -0.47054 0.36867 0.04129 24 1PX 0.04139 -0.11780 -0.05602 -0.05837 0.16474 25 1PY 0.09851 -0.03994 0.01107 -0.08502 0.02324 26 1PZ -0.05784 0.03549 0.05754 0.12103 -0.05069 27 12 H 1S 0.12145 -0.01640 -0.22679 0.21652 -0.00736 28 13 H 1S 0.16153 -0.00786 -0.17523 0.23629 -0.03398 29 14 C 1S 0.34936 -0.08912 0.47063 0.36866 -0.04136 30 1PX 0.04158 -0.11785 0.05607 -0.05858 -0.16478 31 1PY -0.09841 0.03969 0.01118 0.08489 0.02292 32 1PZ -0.05786 0.03543 -0.05760 0.12104 0.05065 33 15 H 1S 0.12145 -0.01619 0.22681 0.21652 0.00738 34 16 H 1S 0.16151 -0.00771 0.17524 0.23629 0.03389 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51235 1 1 C 1S 0.14376 0.01037 -0.00304 -0.02074 0.02207 2 1PX -0.03177 -0.00555 -0.20017 0.11003 0.11513 3 1PY -0.09367 -0.09578 -0.04487 -0.19056 0.56153 4 1PZ -0.04966 -0.13620 0.42620 -0.22204 -0.02986 5 2 H 1S 0.12467 0.11912 -0.24210 0.19870 -0.17009 6 3 H 1S 0.07768 -0.02108 0.28216 -0.07460 -0.25523 7 4 C 1S -0.14376 0.01028 -0.00302 -0.02073 0.02210 8 1PX 0.03191 -0.00572 -0.20027 0.10958 0.11633 9 1PY -0.09361 0.09571 0.04446 0.19081 -0.56128 10 1PZ 0.04976 -0.13620 0.42621 -0.22207 -0.02975 11 5 H 1S -0.07761 -0.02115 0.28219 -0.07459 -0.25515 12 6 H 1S -0.12475 0.11906 -0.24209 0.19873 -0.17014 13 7 C 1S -0.28060 0.00137 0.02509 -0.01989 -0.01972 14 1PX -0.07022 0.12988 0.20767 0.18689 0.14005 15 1PY -0.16674 0.29737 -0.03780 -0.28589 0.05552 16 1PZ 0.11743 -0.23170 -0.13229 -0.16011 -0.07071 17 8 C 1S 0.28062 0.00139 0.02503 -0.01988 -0.01983 18 1PX 0.07069 0.13061 0.20757 0.18619 0.14043 19 1PY -0.16652 -0.29708 0.03833 0.28632 -0.05520 20 1PZ -0.11740 -0.23168 -0.13223 -0.16005 -0.07100 21 9 H 1S -0.25962 0.24394 0.13828 0.04724 0.10215 22 10 H 1S 0.25962 0.24395 0.13822 0.04722 0.10234 23 11 C 1S -0.23980 0.06009 -0.00919 -0.00420 0.02873 24 1PX 0.14976 0.01584 -0.08300 -0.24081 -0.00973 25 1PY 0.11936 -0.34622 -0.09878 -0.04840 -0.04947 26 1PZ -0.25300 -0.15536 0.15888 0.30688 0.14769 27 12 H 1S -0.18743 0.26314 0.05770 0.03524 0.03419 28 13 H 1S -0.24391 -0.14805 0.10468 0.23690 0.10508 29 14 C 1S 0.23980 0.06011 -0.00926 -0.00423 0.02881 30 1PX -0.15000 0.01503 -0.08318 -0.24086 -0.00969 31 1PY 0.11900 0.34625 0.09855 0.04797 0.04861 32 1PZ 0.25309 -0.15533 0.15882 0.30692 0.14789 33 15 H 1S 0.18741 0.26315 0.05765 0.03532 0.03358 34 16 H 1S 0.24397 -0.14801 0.10462 0.23687 0.10541 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46231 -0.46104 -0.44020 -0.42924 1 1 C 1S 0.02239 0.01000 0.00114 0.00356 0.00032 2 1PX -0.00010 -0.30398 0.11710 -0.16862 -0.15853 3 1PY -0.00305 -0.03442 -0.00192 0.10850 -0.00112 4 1PZ 0.04546 -0.18769 -0.27098 -0.04928 0.37588 5 2 H 1S -0.02462 0.09031 0.20031 -0.03134 -0.27953 6 3 H 1S 0.03473 0.02639 -0.20520 -0.00882 0.28243 7 4 C 1S -0.02236 0.01005 -0.00102 0.00356 -0.00032 8 1PX 0.00045 -0.30248 -0.12115 -0.16833 0.15854 9 1PY -0.00404 0.03379 -0.00173 -0.10887 -0.00082 10 1PZ -0.04537 -0.19136 0.26847 -0.04935 -0.37583 11 5 H 1S -0.03517 0.02360 0.20554 -0.00890 -0.28243 12 6 H 1S 0.02424 0.09305 -0.19911 -0.03129 0.27949 13 7 C 1S -0.06368 0.02264 0.06573 0.04697 0.02026 14 1PX 0.14281 0.28282 0.25296 0.04291 0.14701 15 1PY 0.00429 0.18513 0.02687 -0.38695 -0.00523 16 1PZ -0.20151 0.27736 -0.20492 0.19850 -0.13761 17 8 C 1S 0.06363 0.02352 -0.06543 0.04697 -0.02028 18 1PX -0.14278 0.28637 -0.24942 0.04194 -0.14722 19 1PY 0.00384 -0.18476 0.02394 0.38707 -0.00554 20 1PZ 0.20126 0.27487 0.20845 0.19848 0.13739 21 9 H 1S 0.12707 0.05279 0.27296 -0.22246 0.16184 22 10 H 1S -0.12691 0.05622 -0.27230 -0.22246 -0.16184 23 11 C 1S 0.05075 -0.00737 0.05263 0.00573 0.01051 24 1PX 0.08695 0.31216 0.11585 0.07467 0.10592 25 1PY 0.48473 0.04692 -0.01105 -0.32980 -0.05675 26 1PZ 0.11766 0.22815 -0.29334 -0.03733 -0.23672 27 12 H 1S -0.34731 -0.08541 0.05331 0.26966 0.06255 28 13 H 1S 0.18671 0.09260 -0.19995 -0.15847 -0.18445 29 14 C 1S -0.05072 -0.00670 -0.05272 0.00573 -0.01050 30 1PX -0.08817 0.31375 -0.11168 0.07392 -0.10586 31 1PY 0.48460 -0.04585 -0.01188 0.33001 -0.05701 32 1PZ -0.11756 0.22429 0.29630 -0.03738 0.23669 33 15 H 1S 0.34737 -0.08459 -0.05439 0.26969 -0.06255 34 16 H 1S -0.18661 0.08997 0.20112 -0.15850 0.18447 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01733 0.03067 0.09827 1 1 C 1S 0.02575 0.07509 0.04540 0.07015 0.05852 2 1PX -0.21645 0.47807 0.21429 0.48715 0.34853 3 1PY -0.02326 -0.09945 -0.04193 -0.06979 -0.05598 4 1PZ -0.10839 0.18613 0.09090 0.19698 0.14647 5 2 H 1S 0.07576 0.02325 0.04273 -0.03131 -0.00197 6 3 H 1S 0.05223 0.00993 0.04852 -0.04310 0.00075 7 4 C 1S -0.02532 0.07520 0.04534 -0.07014 -0.05849 8 1PX 0.21951 0.47649 0.21396 -0.48711 -0.34845 9 1PY -0.02212 0.10063 0.04239 -0.07085 -0.05672 10 1PZ 0.10951 0.18538 0.09081 -0.19698 -0.14646 11 5 H 1S -0.05217 0.01024 0.04857 0.04306 -0.00080 12 6 H 1S -0.07558 0.02376 0.04274 0.03129 0.00198 13 7 C 1S 0.00053 0.00637 -0.00424 -0.01677 0.05368 14 1PX -0.20546 0.34252 -0.22894 -0.34364 0.30371 15 1PY -0.03548 0.02238 -0.04765 -0.00969 0.00324 16 1PZ -0.25317 0.29738 -0.20905 -0.29243 0.29847 17 8 C 1S -0.00046 0.00638 -0.00425 0.01679 -0.05370 18 1PX 0.20767 0.34113 -0.22887 0.34368 -0.30365 19 1PY -0.03509 -0.02132 0.04707 -0.00889 0.00250 20 1PZ 0.25509 0.29590 -0.20898 0.29259 -0.29854 21 9 H 1S 0.05375 -0.00678 -0.03358 0.01100 -0.00101 22 10 H 1S -0.05378 -0.00652 -0.03356 -0.01096 0.00098 23 11 C 1S -0.05771 -0.04427 -0.08133 -0.01820 -0.04927 24 1PX 0.46830 0.03382 0.47996 -0.03035 0.34809 25 1PY -0.15972 -0.03771 -0.14419 -0.00643 -0.09784 26 1PZ 0.26422 -0.04339 0.28360 -0.02158 0.17987 27 12 H 1S 0.04138 0.00861 0.00710 -0.00183 -0.02129 28 13 H 1S -0.00694 -0.09707 0.01203 -0.07278 0.01736 29 14 C 1S 0.05739 -0.04466 -0.08129 0.01821 0.04927 30 1PX -0.46775 0.03662 0.47971 0.03013 -0.34789 31 1PY -0.16056 0.03877 0.14530 -0.00640 -0.09868 32 1PZ -0.26436 -0.04163 0.28351 0.02144 -0.17984 33 15 H 1S -0.04131 0.00882 0.00707 0.00188 0.02132 34 16 H 1S 0.00634 -0.09703 0.01206 0.07275 -0.01736 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20971 0.21009 0.21630 1 1 C 1S 0.01086 0.00310 0.20524 -0.02389 0.01615 2 1PX 0.00023 0.01141 0.06665 0.17248 0.00047 3 1PY 0.02358 -0.00185 0.62743 0.02452 -0.01622 4 1PZ 0.00049 -0.00453 0.02804 -0.39916 -0.04757 5 2 H 1S 0.00329 -0.00747 0.16851 -0.36497 -0.06318 6 3 H 1S 0.00908 0.00537 0.16346 0.41318 0.02787 7 4 C 1S -0.01086 0.00308 -0.20497 -0.02587 0.01620 8 1PX -0.00028 0.01143 -0.06971 0.17183 0.00041 9 1PY 0.02358 0.00186 0.62751 -0.01806 0.01614 10 1PZ -0.00049 -0.00453 -0.02420 -0.39949 -0.04754 11 5 H 1S -0.00909 0.00538 -0.16750 0.41159 0.02784 12 6 H 1S -0.00329 -0.00745 -0.16500 -0.36663 -0.06315 13 7 C 1S -0.14347 0.07215 0.00612 0.02409 -0.24224 14 1PX -0.05776 -0.29673 -0.00657 -0.00121 0.07256 15 1PY 0.56917 0.06195 -0.03712 0.01699 -0.15054 16 1PZ 0.04732 0.29526 -0.00635 0.00454 -0.06981 17 8 C 1S 0.14346 0.07203 -0.00638 0.02392 -0.24174 18 1PX 0.05647 -0.29660 0.00666 -0.00109 0.07212 19 1PY 0.56931 -0.06249 -0.03692 -0.01737 0.15083 20 1PZ -0.04741 0.29509 0.00633 0.00458 -0.06973 21 9 H 1S -0.11077 0.31075 0.01462 -0.02065 0.16613 22 10 H 1S 0.11070 0.31083 -0.01437 -0.02075 0.16589 23 11 C 1S 0.03952 -0.14392 -0.02911 -0.01870 0.14516 24 1PX 0.12982 -0.22000 -0.00103 -0.00912 0.10894 25 1PY 0.22601 -0.08940 0.00216 -0.03983 0.40410 26 1PZ -0.02702 0.31188 -0.00541 -0.01829 0.07989 27 12 H 1S 0.24691 0.04561 0.02675 -0.02804 0.29837 28 13 H 1S -0.07514 -0.20595 0.01933 0.03858 -0.28589 29 14 C 1S -0.03951 -0.14401 0.02927 -0.01849 0.14545 30 1PX -0.13028 -0.22027 0.00111 -0.00923 0.11001 31 1PY 0.22574 0.08898 0.00173 0.03986 -0.40401 32 1PZ 0.02695 0.31202 0.00558 -0.01822 0.07983 33 15 H 1S -0.24695 0.04560 -0.02642 -0.02828 0.29830 34 16 H 1S 0.07522 -0.20597 -0.01970 0.03843 -0.28607 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22902 0.23496 0.23825 1 1 C 1S -0.00709 0.08882 0.09905 -0.47070 0.02678 2 1PX 0.01919 -0.03852 -0.02241 0.13213 0.00494 3 1PY -0.00767 0.02374 -0.06792 -0.03110 0.04027 4 1PZ 0.00275 0.01454 -0.01957 -0.06243 -0.02914 5 2 H 1S 0.00435 -0.03583 -0.10340 0.25278 -0.01885 6 3 H 1S 0.00307 -0.07157 -0.07811 0.40770 0.02325 7 4 C 1S 0.00715 -0.08891 0.09932 0.47090 -0.02676 8 1PX -0.01917 0.03846 -0.02264 -0.13204 -0.00501 9 1PY -0.00767 0.02377 0.06789 -0.03122 0.04027 10 1PZ -0.00279 -0.01450 -0.01955 0.06245 0.02913 11 5 H 1S -0.00310 0.07161 -0.07837 -0.40790 -0.02326 12 6 H 1S -0.00445 0.03595 -0.10356 -0.25298 0.01882 13 7 C 1S -0.35199 0.34035 -0.00592 0.07369 -0.15116 14 1PX 0.24865 0.13157 0.05841 0.04242 0.07836 15 1PY -0.03098 -0.05515 -0.03323 0.00476 0.28473 16 1PZ -0.17393 -0.15556 -0.08068 -0.07025 -0.10180 17 8 C 1S 0.35211 -0.34055 -0.00672 -0.07375 0.15163 18 1PX -0.24874 -0.13145 0.05825 -0.04254 -0.07894 19 1PY -0.03161 -0.05537 0.03319 0.00469 0.28419 20 1PZ 0.17401 0.15560 -0.08045 0.07036 0.10154 21 9 H 1S 0.04810 -0.39974 -0.05212 -0.11404 -0.11062 22 10 H 1S -0.04805 0.39994 -0.05142 0.11420 0.10999 23 11 C 1S -0.21322 0.16674 0.39977 -0.00854 0.18662 24 1PX -0.23203 -0.01924 -0.04558 -0.01070 -0.05059 25 1PY -0.03912 0.11610 -0.14246 0.01542 -0.36978 26 1PZ 0.34155 0.15094 0.14482 -0.01131 -0.00756 27 12 H 1S 0.14830 0.00174 -0.38427 0.00034 -0.43421 28 13 H 1S -0.20164 -0.31392 -0.32137 -0.00280 -0.02489 29 14 C 1S 0.21331 -0.16715 0.39964 0.00811 -0.18656 30 1PX 0.23190 0.01911 -0.04604 0.01078 0.05123 31 1PY -0.03822 0.11564 0.14269 0.01534 -0.36974 32 1PZ -0.34152 -0.15113 0.14486 0.01112 0.00798 33 15 H 1S -0.14872 -0.00102 -0.38443 0.00004 0.43426 34 16 H 1S 0.20161 0.31417 -0.32120 0.00320 0.02450 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S -0.04493 0.10543 -0.36006 0.06489 2 1PX 0.00373 0.16430 0.05105 0.01037 3 1PY 0.03317 0.00733 0.27298 -0.01626 4 1PZ 0.00743 -0.45085 0.05040 0.00109 5 2 H 1S 0.04548 -0.42396 0.37706 -0.05682 6 3 H 1S 0.04074 0.27312 0.32985 -0.05602 7 4 C 1S -0.04502 -0.11008 -0.35837 -0.06462 8 1PX 0.00379 -0.16360 0.05359 -0.01038 9 1PY -0.03310 0.00345 -0.27291 -0.01607 10 1PZ 0.00747 0.45144 0.04458 -0.00114 11 5 H 1S 0.04075 -0.26880 0.33306 0.05578 12 6 H 1S 0.04555 0.42877 0.37137 0.05653 13 7 C 1S -0.29832 0.01275 0.01750 0.06273 14 1PX -0.06775 -0.01003 0.03866 0.19786 15 1PY -0.24335 -0.02361 0.01510 0.05227 16 1PZ 0.12819 0.01382 -0.02886 -0.26129 17 8 C 1S -0.29814 -0.01251 0.01752 -0.06272 18 1PX -0.06837 0.01059 0.03836 -0.19810 19 1PY 0.24358 -0.02380 -0.01472 0.05182 20 1PZ 0.12823 -0.01419 -0.02839 0.26135 21 9 H 1S 0.39636 0.01060 -0.05148 -0.28371 22 10 H 1S 0.39645 -0.01129 -0.05100 0.28379 23 11 C 1S 0.09257 0.00183 0.10154 -0.31182 24 1PX 0.12679 0.00431 -0.04619 0.02353 25 1PY -0.14331 0.02444 0.01102 -0.08962 26 1PZ -0.22877 0.01080 0.05672 -0.17366 27 12 H 1S -0.19948 0.02397 -0.06176 0.10426 28 13 H 1S 0.17200 -0.01679 -0.12801 0.38450 29 14 C 1S 0.09223 -0.00053 0.10188 0.31158 30 1PX 0.12644 -0.00498 -0.04611 -0.02326 31 1PY 0.14306 0.02429 -0.01142 -0.08960 32 1PZ -0.22875 -0.01007 0.05697 0.17351 33 15 H 1S -0.19880 -0.02476 -0.06165 -0.10417 34 16 H 1S 0.17203 0.01515 -0.12852 -0.38420 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11900 2 1PX -0.01102 1.02282 3 1PY -0.05839 0.00965 1.02278 4 1PZ -0.00605 -0.03902 0.00811 1.11574 5 2 H 1S 0.55442 0.14471 -0.39634 -0.69517 0.85615 6 3 H 1S 0.55473 -0.38346 -0.39904 0.59512 -0.01057 7 4 C 1S 0.30559 0.07344 0.49441 0.03029 -0.00744 8 1PX 0.07456 0.66164 -0.05039 0.22468 -0.01687 9 1PY -0.49424 0.05324 -0.64641 0.02035 0.01199 10 1PZ 0.03033 0.22468 -0.01981 0.19350 0.00264 11 5 H 1S -0.00971 -0.01901 -0.01502 -0.01897 0.07692 12 6 H 1S -0.00745 -0.01683 -0.01204 0.00265 -0.02617 13 7 C 1S -0.00625 -0.01331 0.00011 -0.00548 0.00161 14 1PX 0.03936 0.21622 -0.02909 0.08629 -0.00248 15 1PY 0.00584 0.02349 -0.00580 0.01120 0.00098 16 1PZ 0.02950 0.17256 -0.02444 0.06740 -0.00104 17 8 C 1S -0.00181 -0.00221 0.00068 0.00571 0.00072 18 1PX 0.02102 -0.00765 -0.02389 0.00273 0.02824 19 1PY -0.00426 -0.00050 0.00596 -0.00784 -0.00426 20 1PZ 0.02366 -0.01319 -0.02096 0.00324 0.02079 21 9 H 1S 0.00346 0.00330 -0.00007 0.00161 0.00308 22 10 H 1S 0.00421 0.02531 -0.00140 0.00861 0.00669 23 11 C 1S 0.01376 0.13457 -0.01930 0.04806 0.00666 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1S 0.86255 12 6 H 1S -0.01059 0.85615 13 7 C 1S 0.00801 0.00071 1.10056 14 1PX 0.03162 0.02823 0.05274 1.00950 15 1PY 0.00799 0.00432 0.02905 0.02694 0.99315 16 1PZ 0.03353 0.02077 -0.03462 -0.00520 -0.02305 17 8 C 1S 0.00203 0.00161 0.28489 0.01719 -0.48753 18 1PX -0.00865 -0.00247 0.01600 0.36982 -0.01237 19 1PY 0.00211 -0.00099 0.48759 0.01483 -0.64805 20 1PZ -0.00719 -0.00104 0.03087 0.24251 -0.01620 21 9 H 1S 0.00015 0.00670 0.56720 0.42498 0.38055 22 10 H 1S 0.00247 0.00308 -0.01954 -0.00769 0.01994 23 11 C 1S 0.00897 0.00882 -0.00276 -0.00710 0.00747 24 1PX -0.03442 -0.03342 -0.00240 0.00219 0.02564 25 1PY 0.01414 0.01338 -0.01311 -0.01879 0.01552 26 1PZ -0.02080 -0.01841 -0.00891 -0.01477 -0.00070 27 12 H 1S -0.00197 -0.00233 0.04892 0.00318 -0.06705 28 13 H 1S 0.00585 0.00253 -0.01653 -0.03886 0.01703 29 14 C 1S -0.00043 0.00665 0.29854 -0.36436 0.23841 30 1PX -0.02491 -0.01386 0.33426 0.19581 0.30694 31 1PY -0.00043 -0.00273 -0.25572 0.34447 -0.06572 32 1PZ -0.01252 -0.01078 -0.27042 0.51673 -0.18019 33 15 H 1S 0.00681 0.00619 -0.01343 0.01604 -0.00250 34 16 H 1S 0.00607 0.00107 0.00167 0.02995 -0.00603 16 17 18 19 20 16 1PZ 1.05071 17 8 C 1S 0.03092 1.10056 18 1PX 0.24239 0.05283 1.00961 19 1PY 0.01685 -0.02893 -0.02690 0.99302 20 1PZ 0.31146 -0.03460 -0.00527 0.02303 1.05071 21 9 H 1S -0.56420 -0.01954 -0.00764 -0.01996 -0.01000 22 10 H 1S -0.01000 0.56720 0.42597 -0.37956 -0.56412 23 11 C 1S -0.01580 0.29854 -0.36386 -0.23925 0.25172 24 1PX -0.02081 0.33375 0.19710 -0.30631 0.62752 25 1PY -0.00116 0.25648 -0.34384 -0.06723 0.12839 26 1PZ -0.01489 -0.27036 0.51635 0.18136 0.07687 27 12 H 1S 0.00972 -0.01342 0.01603 0.00253 -0.00266 28 13 H 1S -0.03440 0.00168 0.02993 0.00610 0.00071 29 14 C 1S 0.25180 -0.00277 -0.00708 -0.00749 -0.01580 30 1PX 0.62776 -0.00243 0.00221 -0.02567 -0.02079 31 1PY -0.12699 0.01311 0.01873 0.01552 0.00110 32 1PZ 0.07664 -0.00891 -0.01476 0.00068 -0.01487 33 15 H 1S -0.00267 0.04892 0.00300 0.06706 0.00971 34 16 H 1S 0.00069 -0.01653 -0.03880 -0.01713 -0.03440 21 22 23 24 25 21 9 H 1S 0.86250 22 10 H 1S -0.01510 0.86250 23 11 C 1S 0.03981 -0.01269 1.12396 24 1PX 0.05910 -0.01419 -0.03118 0.98520 25 1PY 0.02673 -0.00703 -0.03052 -0.00304 1.08812 26 1PZ -0.01999 0.02011 0.03543 -0.02444 0.04790 27 12 H 1S -0.01274 -0.01991 0.55286 -0.07190 -0.80681 28 13 H 1S 0.00759 0.07759 0.55215 -0.24705 0.30621 29 14 C 1S -0.01270 0.03982 -0.03375 0.04141 -0.02941 30 1PX -0.01419 0.05914 0.04138 -0.22931 0.07198 31 1PY 0.00700 -0.02661 0.02951 -0.07256 0.02697 32 1PZ 0.02012 -0.02002 0.01850 -0.12792 0.04443 33 15 H 1S -0.01992 -0.01274 0.01343 -0.01323 0.00994 34 16 H 1S 0.07758 0.00759 0.00452 -0.00088 0.01640 26 27 28 29 30 26 1PZ 1.07116 27 12 H 1S -0.10562 0.86534 28 13 H 1S 0.70776 -0.00634 0.85079 29 14 C 1S 0.01850 0.01343 0.00453 1.12397 30 1PX -0.12791 -0.01322 -0.00085 -0.03122 0.98517 31 1PY -0.04474 -0.00997 -0.01641 0.03045 0.00281 32 1PZ -0.11503 -0.00218 0.00241 0.03545 -0.02433 33 15 H 1S -0.00217 0.00219 0.00060 0.55286 -0.07380 34 16 H 1S 0.00241 0.00060 0.04883 0.55216 -0.24623 31 32 33 34 31 1PY 1.08814 32 1PZ -0.04796 1.07114 33 15 H 1S 0.80664 -0.10565 0.86534 34 16 H 1S -0.30675 0.70781 -0.00634 0.85080 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11900 2 1PX 0.00000 1.02282 3 1PY 0.00000 0.00000 1.02278 4 1PZ 0.00000 0.00000 0.00000 1.11574 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85615 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 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 0.86255 7 4 C 1S 0.00000 1.11900 8 1PX 0.00000 0.00000 1.02286 9 1PY 0.00000 0.00000 0.00000 1.02274 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.11571 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 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 0.86255 12 6 H 1S 0.00000 0.85615 13 7 C 1S 0.00000 0.00000 1.10056 14 1PX 0.00000 0.00000 0.00000 1.00950 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99315 16 1PZ 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 1PZ 1.05071 17 8 C 1S 0.00000 1.10056 18 1PX 0.00000 0.00000 1.00961 19 1PY 0.00000 0.00000 0.00000 0.99302 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.05071 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 0.86250 22 10 H 1S 0.00000 0.86250 23 11 C 1S 0.00000 0.00000 1.12396 24 1PX 0.00000 0.00000 0.00000 0.98520 25 1PY 0.00000 0.00000 0.00000 0.00000 1.08812 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 1.07116 27 12 H 1S 0.00000 0.86534 28 13 H 1S 0.00000 0.00000 0.85079 29 14 C 1S 0.00000 0.00000 0.00000 1.12397 30 1PX 0.00000 0.00000 0.00000 0.00000 0.98517 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 1.08814 32 1PZ 0.00000 1.07114 33 15 H 1S 0.00000 0.00000 0.86534 34 16 H 1S 0.00000 0.00000 0.00000 0.85080 Gross orbital populations: 1 1 1 C 1S 1.11900 2 1PX 1.02282 3 1PY 1.02278 4 1PZ 1.11574 5 2 H 1S 0.85615 6 3 H 1S 0.86255 7 4 C 1S 1.11900 8 1PX 1.02286 9 1PY 1.02274 10 1PZ 1.11571 11 5 H 1S 0.86255 12 6 H 1S 0.85615 13 7 C 1S 1.10056 14 1PX 1.00950 15 1PY 0.99315 16 1PZ 1.05071 17 8 C 1S 1.10056 18 1PX 1.00961 19 1PY 0.99302 20 1PZ 1.05071 21 9 H 1S 0.86250 22 10 H 1S 0.86250 23 11 C 1S 1.12396 24 1PX 0.98520 25 1PY 1.08812 26 1PZ 1.07116 27 12 H 1S 0.86534 28 13 H 1S 0.85079 29 14 C 1S 1.12397 30 1PX 0.98517 31 1PY 1.08814 32 1PZ 1.07114 33 15 H 1S 0.86534 34 16 H 1S 0.85080 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280324 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856153 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862553 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280315 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862549 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856152 7 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.153912 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.153900 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862498 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862498 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.268447 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865341 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 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 0.850793 0.000000 0.000000 0.000000 14 C 0.000000 4.268420 0.000000 0.000000 15 H 0.000000 0.000000 0.865343 0.000000 16 H 0.000000 0.000000 0.000000 0.850801 Mulliken charges: 1 1 C -0.280324 2 H 0.143847 3 H 0.137447 4 C -0.280315 5 H 0.137451 6 H 0.143848 7 C -0.153912 8 C -0.153900 9 H 0.137502 10 H 0.137502 11 C -0.268447 12 H 0.134659 13 H 0.149207 14 C -0.268420 15 H 0.134657 16 H 0.149199 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000970 4 C 0.000984 7 C -0.016410 8 C -0.016399 11 C 0.015418 14 C 0.015436 APT charges: 1 1 C -0.303748 2 H 0.135681 3 H 0.150693 4 C -0.303732 5 H 0.150701 6 H 0.135692 7 C -0.194424 8 C -0.194317 9 H 0.154267 10 H 0.154278 11 C -0.219763 12 H 0.154921 13 H 0.122225 14 C -0.219692 15 H 0.154907 16 H 0.122236 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017374 4 C -0.017340 7 C -0.040157 8 C -0.040039 11 C 0.057383 14 C 0.057452 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5318 Y= -0.0003 Z= 0.1477 Tot= 0.5519 N-N= 1.440469739361D+02 E-N=-2.461439317095D+02 KE=-2.102710047122D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057661 -1.075206 2 O -0.952680 -0.971445 3 O -0.926220 -0.941262 4 O -0.805959 -0.818322 5 O -0.751840 -0.777569 6 O -0.656492 -0.680202 7 O -0.619259 -0.613087 8 O -0.588248 -0.586485 9 O -0.530471 -0.499587 10 O -0.512351 -0.489812 11 O -0.501744 -0.505148 12 O -0.462305 -0.453837 13 O -0.461040 -0.480578 14 O -0.440204 -0.447700 15 O -0.429243 -0.457713 16 O -0.327552 -0.360866 17 O -0.325328 -0.354731 18 V 0.017330 -0.260068 19 V 0.030665 -0.254568 20 V 0.098267 -0.218327 21 V 0.184946 -0.168045 22 V 0.193664 -0.188148 23 V 0.209708 -0.151706 24 V 0.210094 -0.237069 25 V 0.216298 -0.211573 26 V 0.218235 -0.178868 27 V 0.224919 -0.243724 28 V 0.229018 -0.244549 29 V 0.234962 -0.245843 30 V 0.238254 -0.189013 31 V 0.239731 -0.207078 32 V 0.244454 -0.201753 33 V 0.244617 -0.228606 34 V 0.249279 -0.209636 Total kinetic energy from orbitals=-2.102710047122D+01 Exact polarizability: 62.762 -0.008 67.153 -6.714 -0.007 33.560 Approx polarizability: 52.479 -0.011 60.146 -7.642 -0.009 24.972 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -948.7728 -2.4967 -2.1064 -0.6028 -0.0062 0.4552 Low frequencies --- 3.0105 144.9778 200.5310 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5124009 4.9023982 3.6311403 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -948.7728 144.9777 200.5310 Red. masses -- 6.8320 2.0452 4.7292 Frc consts -- 3.6234 0.0253 0.1120 IR Inten -- 15.7201 0.5771 2.1966 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.14 0.12 -0.07 0.04 0.16 -0.02 0.21 -0.09 2 1 -0.19 0.05 -0.08 -0.20 -0.21 0.29 0.17 0.30 -0.09 3 1 -0.19 0.05 -0.08 -0.02 0.28 0.37 0.09 0.09 -0.12 4 6 0.31 0.14 0.12 0.07 0.04 -0.16 0.02 0.21 0.09 5 1 -0.19 -0.05 -0.08 0.02 0.28 -0.37 -0.09 0.09 0.12 6 1 -0.19 -0.05 -0.08 0.20 -0.21 -0.29 -0.17 0.30 0.09 7 6 0.03 -0.11 -0.04 -0.01 0.02 0.05 -0.12 -0.08 -0.06 8 6 0.03 0.11 -0.04 0.01 0.02 -0.05 0.12 -0.08 0.06 9 1 0.10 0.05 0.13 0.00 0.08 0.10 -0.22 -0.04 -0.12 10 1 0.10 -0.05 0.13 0.00 0.08 -0.10 0.22 -0.04 0.12 11 6 -0.33 0.09 -0.09 0.07 -0.05 -0.05 0.24 -0.15 0.10 12 1 -0.10 0.06 -0.07 0.06 -0.04 -0.14 0.26 -0.14 0.10 13 1 0.25 -0.07 0.17 0.10 -0.12 -0.02 0.03 -0.10 0.01 14 6 -0.33 -0.09 -0.09 -0.07 -0.05 0.05 -0.24 -0.15 -0.11 15 1 -0.10 -0.06 -0.07 -0.06 -0.04 0.14 -0.26 -0.14 -0.10 16 1 0.25 0.07 0.17 -0.10 -0.12 0.02 -0.03 -0.10 -0.01 4 5 6 A A A Frequencies -- 272.2696 355.0599 406.8272 Red. masses -- 2.6567 2.7483 2.0296 Frc consts -- 0.1160 0.2041 0.1979 IR Inten -- 0.4116 0.6352 1.2577 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.07 -0.11 0.00 0.00 0.11 0.03 0.02 2 1 -0.20 0.00 0.06 -0.09 -0.01 0.01 0.18 0.06 0.01 3 1 -0.03 0.01 0.13 -0.09 -0.01 0.01 0.17 -0.03 0.01 4 6 -0.10 0.00 0.07 -0.11 0.00 0.00 -0.11 0.03 -0.02 5 1 -0.03 -0.01 0.13 -0.09 0.01 0.01 -0.17 -0.03 -0.01 6 1 -0.20 0.00 0.06 -0.09 0.01 0.01 -0.18 0.06 -0.01 7 6 0.14 0.00 0.09 0.13 0.00 -0.04 0.11 -0.03 0.12 8 6 0.14 0.00 0.09 0.13 0.00 -0.04 -0.11 -0.03 -0.12 9 1 0.33 -0.04 0.21 0.19 0.11 0.10 0.39 0.01 0.36 10 1 0.33 0.04 0.21 0.19 -0.11 0.10 -0.39 0.01 -0.36 11 6 -0.03 -0.07 -0.16 -0.02 0.22 0.01 0.05 -0.01 0.06 12 1 -0.03 -0.06 -0.35 -0.09 0.21 0.26 -0.06 0.00 0.09 13 1 -0.12 -0.22 -0.14 -0.02 0.47 -0.07 0.28 0.02 0.13 14 6 -0.03 0.07 -0.16 -0.02 -0.22 0.01 -0.05 -0.01 -0.06 15 1 -0.03 0.06 -0.35 -0.09 -0.21 0.26 0.06 0.00 -0.09 16 1 -0.13 0.22 -0.14 -0.02 -0.47 -0.07 -0.29 0.02 -0.13 7 8 9 A A A Frequencies -- 467.3512 592.4135 661.9964 Red. masses -- 3.6314 2.3567 1.0869 Frc consts -- 0.4673 0.4873 0.2806 IR Inten -- 3.5550 3.2346 6.0007 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.07 0.11 0.01 0.00 0.00 -0.02 0.00 0.05 2 1 0.29 0.05 0.11 0.04 0.01 0.00 0.47 0.08 0.08 3 1 0.30 0.06 0.14 0.00 0.00 -0.01 -0.41 -0.08 -0.29 4 6 -0.27 0.07 -0.11 -0.01 0.00 0.00 -0.02 0.00 0.05 5 1 -0.30 0.06 -0.14 0.00 0.00 0.01 -0.41 0.08 -0.29 6 1 -0.29 0.05 -0.11 -0.04 0.01 0.00 0.47 -0.07 0.08 7 6 -0.08 -0.04 -0.07 0.12 0.13 -0.13 0.00 0.00 -0.02 8 6 0.08 -0.04 0.07 -0.12 0.13 0.13 0.00 0.00 -0.02 9 1 -0.25 -0.07 -0.22 0.22 0.05 -0.08 0.03 0.00 0.01 10 1 0.25 -0.07 0.22 -0.22 0.04 0.08 0.03 0.00 0.01 11 6 -0.09 -0.02 -0.08 -0.03 -0.09 0.07 0.01 -0.01 -0.01 12 1 -0.09 -0.02 -0.17 0.14 -0.08 -0.30 0.02 -0.01 -0.02 13 1 -0.01 -0.13 0.00 -0.10 -0.48 0.17 -0.02 -0.02 -0.02 14 6 0.09 -0.02 0.08 0.03 -0.09 -0.07 0.01 0.01 -0.01 15 1 0.09 -0.02 0.17 -0.14 -0.08 0.30 0.02 0.01 -0.02 16 1 0.01 -0.13 0.00 0.10 -0.48 -0.17 -0.02 0.02 -0.02 10 11 12 A A A Frequencies -- 712.9374 796.7787 863.1629 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7638 0.0022 9.0570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 0.03 2 1 0.01 0.02 -0.02 -0.03 0.02 -0.03 -0.04 0.42 -0.26 3 1 -0.04 -0.01 -0.04 -0.06 -0.02 -0.04 0.22 -0.42 -0.16 4 6 -0.03 0.00 -0.02 0.02 -0.01 0.01 -0.01 0.00 0.03 5 1 -0.04 0.01 -0.04 0.06 -0.02 0.04 0.22 0.42 -0.16 6 1 0.01 -0.02 -0.02 0.03 0.02 0.03 -0.04 -0.42 -0.26 7 6 0.05 -0.01 0.03 -0.07 -0.02 -0.03 -0.01 0.00 0.00 8 6 0.05 0.01 0.03 0.07 -0.02 0.03 -0.01 0.00 0.00 9 1 -0.28 -0.03 -0.24 0.05 -0.01 0.06 0.03 0.00 0.03 10 1 -0.28 0.02 -0.24 -0.05 -0.01 -0.06 0.03 0.00 0.03 11 6 0.00 0.04 0.02 0.02 0.03 0.03 0.00 0.00 0.00 12 1 -0.32 0.10 -0.31 -0.40 0.11 -0.33 0.00 0.00 0.00 13 1 0.29 -0.16 0.18 0.36 -0.14 0.20 0.02 0.01 0.01 14 6 0.00 -0.04 0.02 -0.02 0.03 -0.03 0.00 0.00 0.00 15 1 -0.32 -0.10 -0.31 0.40 0.11 0.33 0.00 0.00 0.00 16 1 0.29 0.16 0.18 -0.36 -0.14 -0.20 0.02 -0.01 0.01 13 14 15 A A A Frequencies -- 897.9312 924.2063 927.0109 Red. masses -- 1.2697 1.1336 1.0662 Frc consts -- 0.6032 0.5705 0.5398 IR Inten -- 8.9380 26.7457 0.8801 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.03 0.00 0.01 -0.01 -0.01 0.00 0.05 2 1 0.24 0.01 0.07 0.10 -0.02 0.03 0.46 -0.02 0.13 3 1 0.21 -0.03 0.10 0.07 0.02 0.05 -0.45 0.02 -0.25 4 6 0.05 -0.04 0.03 0.00 -0.01 -0.01 0.01 0.00 -0.05 5 1 0.21 0.03 0.10 0.07 -0.02 0.05 0.45 0.02 0.25 6 1 0.24 -0.01 0.07 0.10 0.02 0.03 -0.46 -0.02 -0.13 7 6 0.01 0.04 0.04 -0.04 0.02 -0.04 -0.01 0.00 0.01 8 6 0.01 -0.04 0.04 -0.04 -0.02 -0.04 0.01 0.00 -0.01 9 1 -0.20 -0.06 -0.19 0.33 0.02 0.27 0.00 0.02 0.03 10 1 -0.20 0.06 -0.19 0.33 -0.02 0.27 0.00 0.02 -0.03 11 6 -0.03 -0.01 -0.05 0.01 -0.04 0.01 0.00 0.00 0.00 12 1 -0.32 0.02 0.06 -0.45 0.03 -0.03 0.01 0.00 -0.02 13 1 -0.27 0.26 -0.21 0.27 0.11 0.05 -0.04 -0.01 -0.02 14 6 -0.03 0.01 -0.05 0.01 0.04 0.01 0.00 0.00 0.00 15 1 -0.32 -0.02 0.06 -0.45 -0.03 -0.03 -0.01 0.00 0.02 16 1 -0.27 -0.26 -0.21 0.27 -0.11 0.05 0.04 -0.01 0.02 16 17 18 A A A Frequencies -- 954.7101 973.5252 1035.6256 Red. masses -- 1.3242 1.4212 1.1319 Frc consts -- 0.7111 0.7936 0.7153 IR Inten -- 5.4598 2.0785 0.7672 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 -0.02 2 1 -0.21 0.02 -0.07 -0.04 -0.01 0.00 0.29 -0.10 0.10 3 1 -0.21 0.02 -0.10 0.00 0.02 0.01 0.28 -0.05 0.16 4 6 -0.02 0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 0.02 5 1 -0.21 -0.02 -0.10 0.00 0.02 -0.01 -0.28 -0.05 -0.16 6 1 -0.21 -0.02 -0.07 0.04 -0.01 0.00 -0.29 -0.10 -0.10 7 6 0.04 0.02 0.03 -0.10 -0.02 -0.08 0.01 -0.02 0.02 8 6 0.04 -0.02 0.03 0.10 -0.02 0.08 -0.01 -0.02 -0.02 9 1 -0.10 -0.11 -0.17 0.48 0.03 0.42 0.03 -0.07 0.00 10 1 -0.10 0.11 -0.17 -0.48 0.03 -0.42 -0.03 -0.07 0.00 11 6 -0.01 -0.10 -0.03 -0.02 0.02 -0.02 0.03 0.03 0.02 12 1 -0.04 -0.11 0.42 0.17 -0.01 0.05 -0.19 0.08 -0.27 13 1 0.31 0.23 -0.01 -0.20 0.00 -0.07 -0.39 0.02 -0.12 14 6 -0.01 0.10 -0.03 0.02 0.02 0.02 -0.03 0.03 -0.02 15 1 -0.04 0.11 0.42 -0.17 -0.01 -0.05 0.19 0.08 0.27 16 1 0.31 -0.23 -0.01 0.20 0.00 0.07 0.39 0.02 0.12 19 20 21 A A A Frequencies -- 1047.8522 1092.2886 1092.6736 Red. masses -- 1.4824 1.2136 1.3312 Frc consts -- 0.9590 0.8531 0.9364 IR Inten -- 10.1435 111.1142 2.2958 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 -0.05 0.01 -0.02 0.08 -0.01 0.02 2 1 0.20 -0.04 0.05 0.38 -0.08 0.11 -0.32 0.01 -0.06 3 1 0.13 -0.02 0.08 0.32 -0.08 0.16 -0.25 0.09 -0.12 4 6 0.03 0.00 0.01 -0.04 -0.01 -0.02 -0.09 -0.01 -0.02 5 1 -0.13 -0.02 -0.08 0.29 0.07 0.15 0.28 0.10 0.14 6 1 -0.20 -0.04 -0.05 0.35 0.08 0.10 0.36 0.02 0.07 7 6 0.01 0.06 -0.07 0.00 -0.02 0.02 0.01 0.02 0.01 8 6 -0.01 0.06 0.07 0.00 0.01 0.02 -0.01 0.02 0.00 9 1 0.04 0.20 0.06 0.00 -0.06 -0.01 0.00 0.07 0.04 10 1 -0.04 0.20 -0.06 0.00 0.05 0.00 0.00 0.08 -0.04 11 6 -0.01 -0.10 -0.04 -0.06 0.02 -0.05 0.06 -0.03 0.03 12 1 -0.39 -0.05 0.28 0.27 -0.04 0.15 -0.31 0.03 -0.09 13 1 0.15 0.31 -0.10 0.35 -0.06 0.12 -0.31 0.13 -0.14 14 6 0.01 -0.10 0.04 -0.05 -0.02 -0.05 -0.06 -0.03 -0.04 15 1 0.39 -0.05 -0.28 0.24 0.04 0.15 0.33 0.03 0.10 16 1 -0.15 0.31 0.10 0.31 0.04 0.10 0.34 0.14 0.15 22 23 24 A A A Frequencies -- 1132.4155 1176.4505 1247.8583 Red. masses -- 1.4926 1.2990 1.1550 Frc consts -- 1.1278 1.0593 1.0596 IR Inten -- 0.3236 3.2347 0.8773 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 2 1 -0.03 0.44 -0.17 0.04 0.00 0.01 0.01 0.01 -0.01 3 1 0.14 -0.46 -0.12 0.05 -0.01 0.03 0.04 0.00 0.03 4 6 0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 5 1 -0.14 -0.46 0.12 0.05 0.01 0.03 -0.04 0.00 -0.03 6 1 0.03 0.44 0.17 0.04 0.00 0.01 -0.01 0.01 0.01 7 6 0.00 0.00 0.00 0.06 0.07 -0.04 -0.01 -0.03 0.02 8 6 0.00 0.00 0.00 0.06 -0.07 -0.04 0.01 -0.03 -0.02 9 1 0.01 0.01 0.01 -0.20 0.60 0.13 -0.26 0.55 0.21 10 1 -0.01 0.01 -0.01 -0.20 -0.60 0.13 0.26 0.55 -0.21 11 6 0.01 0.00 0.00 -0.03 -0.04 0.02 -0.05 0.00 0.05 12 1 -0.03 0.00 -0.02 -0.04 -0.06 0.14 -0.03 -0.01 0.08 13 1 -0.07 0.04 -0.04 -0.04 -0.17 0.05 -0.12 -0.20 0.10 14 6 -0.01 0.00 0.00 -0.03 0.04 0.02 0.05 0.00 -0.05 15 1 0.03 0.00 0.02 -0.04 0.06 0.14 0.03 -0.01 -0.08 16 1 0.07 0.04 0.04 -0.04 0.17 0.05 0.12 -0.20 -0.10 25 26 27 A A A Frequencies -- 1298.0923 1306.1493 1324.1687 Red. masses -- 1.1636 1.0427 1.1123 Frc consts -- 1.1552 1.0480 1.1491 IR Inten -- 4.1917 0.3243 23.9037 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.04 0.00 -0.01 -0.07 0.00 2 1 -0.02 -0.01 0.00 0.11 0.44 -0.22 0.15 0.41 -0.26 3 1 -0.03 0.00 -0.02 -0.08 0.43 0.23 -0.07 0.39 0.28 4 6 0.01 0.00 0.00 0.00 -0.04 0.00 0.01 -0.07 0.00 5 1 -0.03 0.00 -0.02 -0.08 -0.43 0.23 0.07 0.39 -0.29 6 1 -0.02 0.01 0.00 0.11 -0.44 -0.22 -0.15 0.41 0.26 7 6 -0.04 -0.04 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 8 6 -0.04 0.04 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 9 1 -0.19 0.30 0.16 0.00 0.01 0.01 0.00 -0.01 0.00 10 1 -0.18 -0.30 0.16 0.00 -0.01 0.01 0.00 -0.01 0.00 11 6 0.02 -0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 12 1 0.16 0.01 -0.30 0.04 0.00 0.02 0.01 0.00 -0.02 13 1 0.19 0.42 -0.12 0.04 -0.02 0.01 -0.01 0.02 -0.01 14 6 0.02 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 15 1 0.16 -0.01 -0.30 0.04 0.00 0.02 -0.01 0.00 0.02 16 1 0.19 -0.42 -0.12 0.04 0.02 0.01 0.01 0.02 0.01 28 29 30 A A A Frequencies -- 1328.2411 1388.7347 1444.0609 Red. masses -- 1.1035 2.1701 3.9016 Frc consts -- 1.1471 2.4659 4.7936 IR Inten -- 9.6614 15.5383 1.3743 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.04 0.01 0.07 0.26 0.03 2 1 0.00 -0.02 0.01 -0.08 -0.03 0.02 -0.30 -0.06 0.12 3 1 0.00 0.00 -0.01 -0.05 -0.02 -0.08 -0.14 -0.04 -0.31 4 6 0.00 0.00 0.00 0.02 -0.04 0.01 0.07 -0.26 0.03 5 1 0.00 0.00 0.01 -0.05 0.02 -0.08 -0.14 0.04 -0.31 6 1 0.00 -0.02 -0.01 -0.08 0.03 0.02 -0.30 0.05 0.12 7 6 0.02 -0.03 -0.03 -0.07 -0.12 0.06 -0.05 0.21 0.04 8 6 -0.02 -0.03 0.03 -0.07 0.12 0.06 -0.05 -0.21 0.04 9 1 -0.06 0.17 0.05 -0.15 0.18 0.18 0.09 -0.03 0.01 10 1 0.06 0.17 -0.05 -0.15 -0.18 0.18 0.09 0.03 0.01 11 6 -0.03 -0.02 0.03 0.10 0.07 -0.12 -0.03 0.08 -0.06 12 1 0.26 0.00 -0.42 -0.25 0.06 0.41 0.24 0.02 -0.05 13 1 0.15 0.44 -0.09 -0.01 -0.32 0.01 0.25 -0.08 0.09 14 6 0.03 -0.02 -0.03 0.10 -0.07 -0.12 -0.03 -0.08 -0.06 15 1 -0.26 -0.01 0.42 -0.25 -0.06 0.41 0.24 -0.02 -0.05 16 1 -0.15 0.44 0.09 -0.01 0.32 0.01 0.25 0.08 0.09 31 32 33 A A A Frequencies -- 1606.0146 1609.8670 2704.6520 Red. masses -- 8.9510 7.0501 1.0872 Frc consts -- 13.6026 10.7653 4.6857 IR Inten -- 1.5997 0.1670 0.7402 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.39 0.00 -0.01 0.01 -0.01 0.02 0.00 -0.05 2 1 -0.08 0.00 0.19 0.00 -0.02 0.02 -0.06 0.26 0.39 3 1 0.11 0.00 -0.18 0.06 -0.03 0.02 -0.24 -0.27 0.33 4 6 -0.01 -0.39 -0.01 0.01 0.01 0.01 -0.02 0.00 0.05 5 1 0.11 0.01 -0.18 -0.05 -0.03 -0.02 0.24 -0.27 -0.33 6 1 -0.08 0.00 0.19 0.00 -0.02 -0.01 0.06 0.26 -0.39 7 6 0.14 -0.35 -0.13 -0.25 0.21 0.23 0.00 0.00 0.00 8 6 0.14 0.35 -0.12 0.25 0.21 -0.24 0.00 0.00 0.00 9 1 -0.01 -0.02 -0.07 0.08 -0.37 0.00 0.02 0.02 -0.03 10 1 -0.01 0.03 -0.07 -0.08 -0.37 0.00 -0.02 0.02 0.03 11 6 -0.12 -0.14 0.13 -0.20 -0.19 0.20 0.00 0.01 0.01 12 1 -0.05 -0.09 0.05 0.02 -0.16 -0.09 -0.01 -0.08 0.00 13 1 -0.11 0.13 0.01 -0.09 0.16 0.09 0.05 -0.05 -0.14 14 6 -0.12 0.15 0.13 0.20 -0.18 -0.20 0.00 0.01 -0.01 15 1 -0.05 0.10 0.04 -0.02 -0.16 0.09 0.01 -0.09 0.00 16 1 -0.11 -0.14 0.02 0.09 0.16 -0.09 -0.05 -0.05 0.14 34 35 36 A A A Frequencies -- 2708.6964 2711.7316 2735.7797 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7090 4.7168 4.8807 IR Inten -- 26.4516 10.0174 86.9563 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 -0.06 2 1 0.00 -0.02 -0.02 0.01 -0.07 -0.10 -0.06 0.27 0.39 3 1 0.03 0.04 -0.04 0.06 0.07 -0.08 -0.24 -0.29 0.34 4 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.06 5 1 0.03 -0.03 -0.04 -0.06 0.07 0.09 -0.24 0.29 0.34 6 1 0.00 0.01 -0.02 -0.01 -0.07 0.10 -0.06 -0.27 0.39 7 6 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 8 6 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 9 1 0.09 0.08 -0.11 0.11 0.10 -0.13 0.02 0.02 -0.02 10 1 0.09 -0.08 -0.11 -0.11 0.10 0.14 0.02 -0.02 -0.02 11 6 0.01 -0.04 -0.04 -0.01 0.04 0.04 0.00 0.00 0.00 12 1 0.05 0.35 0.01 -0.05 -0.37 -0.01 0.01 0.06 0.00 13 1 -0.18 0.16 0.52 0.17 -0.16 -0.49 -0.01 0.01 0.03 14 6 0.01 0.04 -0.04 0.01 0.04 -0.04 0.00 0.00 0.00 15 1 0.05 -0.36 0.01 0.05 -0.36 0.01 0.01 -0.06 0.00 16 1 -0.18 -0.17 0.53 -0.16 -0.16 0.48 -0.01 -0.01 0.03 37 38 39 A A A Frequencies -- 2752.0795 2758.4372 2762.5908 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7204 4.7288 IR Inten -- 65.8913 90.8010 28.1940 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.01 0.02 0.00 2 1 0.01 -0.02 -0.04 -0.07 0.21 0.36 0.04 -0.13 -0.21 3 1 -0.01 -0.01 0.02 0.19 0.20 -0.28 -0.11 -0.12 0.16 4 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.02 0.00 5 1 0.01 -0.01 -0.02 0.19 -0.20 -0.28 0.11 -0.12 -0.16 6 1 -0.01 -0.02 0.04 -0.07 -0.21 0.36 -0.04 -0.13 0.21 7 6 0.03 0.03 -0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 8 6 -0.03 0.03 0.03 -0.01 0.01 0.02 0.00 0.00 0.00 9 1 -0.37 -0.32 0.47 0.16 0.14 -0.20 -0.02 -0.01 0.02 10 1 0.37 -0.32 -0.47 0.16 -0.14 -0.20 0.01 -0.01 -0.02 11 6 0.00 0.02 0.01 0.00 0.02 0.00 -0.01 -0.03 0.02 12 1 -0.02 -0.16 -0.01 -0.03 -0.28 -0.03 0.06 0.50 0.05 13 1 0.04 -0.03 -0.11 -0.02 0.03 0.07 0.10 -0.13 -0.32 14 6 0.00 0.02 -0.01 0.00 -0.02 0.00 0.01 -0.03 -0.02 15 1 0.02 -0.16 0.01 -0.04 0.28 -0.03 -0.06 0.50 -0.05 16 1 -0.04 -0.03 0.11 -0.02 -0.04 0.07 -0.10 -0.13 0.32 40 41 42 A A A Frequencies -- 2763.7527 2771.6684 2774.1364 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8180 4.7522 4.7722 IR Inten -- 118.0399 24.7740 140.8420 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 -0.01 -0.02 0.00 -0.01 -0.04 0.00 2 1 0.03 -0.10 -0.17 -0.04 0.11 0.20 -0.07 0.22 0.37 3 1 -0.07 -0.07 0.11 0.12 0.13 -0.18 0.21 0.22 -0.31 4 6 0.00 -0.01 0.00 -0.01 0.02 0.00 0.01 -0.04 0.00 5 1 -0.07 0.07 0.11 0.13 -0.13 -0.18 -0.21 0.22 0.31 6 1 0.03 0.10 -0.16 -0.04 -0.12 0.20 0.07 0.22 -0.37 7 6 -0.03 -0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 8 6 -0.03 0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 0.33 0.29 -0.42 -0.04 -0.03 0.04 -0.04 -0.03 0.05 10 1 0.34 -0.29 -0.42 -0.04 0.03 0.04 0.04 -0.03 -0.05 11 6 -0.01 0.00 0.02 -0.01 -0.03 0.02 -0.01 -0.01 0.01 12 1 0.01 0.10 0.01 0.06 0.51 0.05 0.03 0.26 0.03 13 1 0.07 -0.07 -0.20 0.09 -0.12 -0.29 0.06 -0.07 -0.19 14 6 -0.01 0.00 0.02 -0.01 0.03 0.02 0.01 -0.01 -0.01 15 1 0.01 -0.10 0.01 0.06 -0.51 0.05 -0.03 0.26 -0.03 16 1 0.07 0.07 -0.20 0.09 0.12 -0.29 -0.06 -0.07 0.18 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 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 -- 410.23904 466.80512 734.92817 X 0.99964 -0.00049 -0.02684 Y 0.00048 1.00000 -0.00003 Z 0.02684 0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11785 Rotational constants (GHZ): 4.39924 3.86616 2.45567 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.1 (Joules/Mol) 81.09347 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.59 288.52 391.73 510.85 585.33 (Kelvin) 672.41 852.35 952.46 1025.76 1146.39 1241.90 1291.92 1329.73 1333.76 1373.61 1400.68 1490.03 1507.62 1571.56 1572.11 1629.29 1692.65 1795.39 1867.66 1879.26 1905.18 1911.04 1998.08 2077.68 2310.69 2316.24 3891.39 3897.21 3901.57 3936.17 3959.62 3968.77 3974.75 3976.42 3987.81 3991.36 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249454 Sum of electronic and thermal Free Energies= 0.212626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.511 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.816 11.936 Vibration 1 0.616 1.908 2.737 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.582 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129154D-45 -45.888891 -105.663077 Total V=0 0.357242D+14 13.552963 31.206851 Vib (Bot) 0.329046D-58 -58.482744 -134.661494 Vib (Bot) 1 0.140062D+01 0.146319 0.336913 Vib (Bot) 2 0.994135D+00 -0.002555 -0.005882 Vib (Bot) 3 0.708993D+00 -0.149358 -0.343910 Vib (Bot) 4 0.517915D+00 -0.285742 -0.657945 Vib (Bot) 5 0.435913D+00 -0.360600 -0.830313 Vib (Bot) 6 0.361720D+00 -0.441628 -1.016886 Vib (Bot) 7 0.254018D+00 -0.595136 -1.370350 Vib (V=0) 0.910145D+01 0.959111 2.208434 Vib (V=0) 1 0.198719D+01 0.298239 0.686720 Vib (V=0) 2 0.161279D+01 0.207578 0.477966 Vib (V=0) 3 0.136757D+01 0.135948 0.313033 Vib (V=0) 4 0.121989D+01 0.086319 0.198757 Vib (V=0) 5 0.116334D+01 0.065707 0.151295 Vib (V=0) 6 0.111712D+01 0.048101 0.110757 Vib (V=0) 7 0.106083D+01 0.025644 0.059047 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134294D+06 5.128055 11.807783 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007887 0.000059043 -0.000016713 2 1 -0.000011657 0.000004186 0.000002434 3 1 -0.000014506 -0.000006076 0.000011418 4 6 -0.000005716 -0.000049023 0.000014467 5 1 -0.000002600 0.000003877 0.000002017 6 1 -0.000007199 -0.000003235 0.000005126 7 6 -0.000031253 0.000019127 -0.000010375 8 6 -0.000013147 -0.000052281 -0.000044055 9 1 -0.000000158 0.000000647 -0.000001556 10 1 0.000001618 -0.000001087 -0.000002991 11 6 0.000022533 0.000033373 0.000043059 12 1 0.000006486 0.000000081 -0.000002140 13 1 0.000015829 0.000002304 -0.000000047 14 6 0.000031463 -0.000015031 0.000012689 15 1 -0.000008745 -0.000001559 0.000000536 16 1 0.000009168 0.000005653 -0.000013867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059043 RMS 0.000019885 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000062034 RMS 0.000009405 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 --- -0.09075 0.00167 0.00612 0.00756 0.01017 Eigenvalues --- 0.01227 0.01520 0.01646 0.01868 0.02038 Eigenvalues --- 0.02118 0.02496 0.02570 0.02885 0.03174 Eigenvalues --- 0.03908 0.04339 0.04543 0.04730 0.05585 Eigenvalues --- 0.06034 0.06111 0.06928 0.08345 0.09932 Eigenvalues --- 0.10827 0.10936 0.12413 0.21566 0.22361 Eigenvalues --- 0.24865 0.26004 0.26487 0.26990 0.27080 Eigenvalues --- 0.27204 0.27700 0.27824 0.39975 0.54365 Eigenvalues --- 0.55805 0.63927 Eigenvectors required to have negative eigenvalues: R9 R4 D36 D39 A29 1 0.57057 0.51319 -0.21230 -0.19371 0.17085 D42 R11 R3 D45 R5 1 0.16622 0.15524 -0.15261 0.14908 0.13928 Angle between quadratic step and forces= 67.57 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013694 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04721 0.00000 0.00000 -0.00002 -0.00002 2.04720 R2 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R3 2.61107 0.00005 0.00000 0.00007 0.00007 2.61114 R4 3.99634 -0.00001 0.00000 -0.00008 -0.00008 3.99626 R5 4.40858 0.00000 0.00000 -0.00019 -0.00019 4.40839 R6 4.30053 -0.00001 0.00000 -0.00066 -0.00066 4.29987 R7 2.04620 0.00000 0.00000 -0.00001 -0.00001 2.04619 R8 2.04722 0.00000 0.00000 -0.00002 -0.00002 2.04720 R9 3.99616 0.00000 0.00000 0.00010 0.00010 3.99626 R10 4.40901 -0.00001 0.00000 -0.00063 -0.00063 4.40839 R11 2.66664 -0.00001 0.00000 -0.00003 -0.00003 2.66661 R12 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R13 2.60734 0.00003 0.00000 0.00004 0.00004 2.60738 R14 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R15 2.60729 0.00006 0.00000 0.00009 0.00009 2.60738 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R18 2.04455 0.00000 0.00000 -0.00001 -0.00001 2.04454 R19 2.05144 0.00000 0.00000 -0.00003 -0.00003 2.05141 A1 1.99312 0.00000 0.00000 0.00013 0.00013 1.99325 A2 2.10564 0.00000 0.00000 0.00010 0.00010 2.10574 A3 1.57214 0.00000 0.00000 -0.00005 -0.00005 1.57209 A4 2.04300 0.00000 0.00000 -0.00003 -0.00003 2.04296 A5 2.11022 0.00000 0.00000 -0.00009 -0.00009 2.11013 A6 1.56420 0.00000 0.00000 -0.00019 -0.00019 1.56401 A7 1.91799 -0.00001 0.00000 -0.00009 -0.00009 1.91790 A8 1.72124 0.00000 0.00000 -0.00012 -0.00012 1.72113 A9 2.11020 0.00000 0.00000 -0.00007 -0.00007 2.11013 A10 2.10569 0.00000 0.00000 0.00005 0.00005 2.10574 A11 1.91780 0.00001 0.00000 0.00010 0.00010 1.91790 A12 1.72103 0.00000 0.00000 0.00010 0.00010 1.72113 A13 1.99319 0.00000 0.00000 0.00006 0.00006 1.99325 A14 1.56402 0.00000 0.00000 -0.00001 -0.00001 1.56401 A15 1.28245 0.00000 0.00000 -0.00010 -0.00010 1.28235 A16 1.57227 -0.00001 0.00000 -0.00019 -0.00019 1.57209 A17 2.04310 -0.00001 0.00000 -0.00014 -0.00014 2.04296 A18 2.06544 0.00000 0.00000 0.00001 0.00001 2.06545 A19 2.10686 0.00000 0.00000 -0.00002 -0.00002 2.10684 A20 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A21 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A22 2.10679 0.00000 0.00000 0.00005 0.00005 2.10684 A23 2.09689 0.00000 0.00000 -0.00003 -0.00003 2.09686 A24 1.74407 -0.00001 0.00000 -0.00006 -0.00006 1.74401 A25 1.78145 -0.00001 0.00000 -0.00011 -0.00011 1.78134 A26 2.11113 0.00000 0.00000 -0.00001 -0.00001 2.11113 A27 2.12512 0.00000 0.00000 0.00008 0.00008 2.12521 A28 1.97860 0.00000 0.00000 0.00002 0.00002 1.97862 A29 1.41986 0.00000 0.00000 0.00009 0.00009 1.41994 A30 1.74399 0.00000 0.00000 0.00002 0.00002 1.74401 A31 1.78108 0.00001 0.00000 0.00027 0.00027 1.78134 A32 2.11117 0.00000 0.00000 -0.00005 -0.00005 2.11113 A33 2.12519 0.00000 0.00000 0.00002 0.00002 2.12521 A34 1.97855 0.00000 0.00000 0.00006 0.00006 1.97862 D1 2.71411 0.00000 0.00000 0.00018 0.00018 2.71429 D2 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D3 -1.78867 0.00001 0.00000 0.00020 0.00020 -1.78847 D4 -2.24537 0.00001 0.00000 0.00012 0.00012 -2.24525 D5 0.00024 0.00000 0.00000 -0.00024 -0.00024 0.00000 D6 -2.71392 -0.00001 0.00000 -0.00037 -0.00037 -2.71429 D7 1.78065 0.00000 0.00000 -0.00023 -0.00023 1.78043 D8 1.32395 0.00000 0.00000 -0.00030 -0.00030 1.32365 D9 -1.78053 0.00000 0.00000 0.00011 0.00011 -1.78043 D10 1.78849 0.00000 0.00000 -0.00002 -0.00002 1.78847 D11 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D12 -0.45683 0.00000 0.00000 0.00005 0.00005 -0.45678 D13 -1.32376 0.00000 0.00000 0.00011 0.00011 -1.32365 D14 2.24526 0.00000 0.00000 -0.00002 -0.00002 2.24525 D15 0.45665 0.00000 0.00000 0.00013 0.00013 0.45678 D16 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D17 1.23554 0.00000 0.00000 -0.00005 -0.00005 1.23549 D18 -0.94356 0.00000 0.00000 0.00002 0.00002 -0.94354 D19 -3.05452 0.00000 0.00000 0.00008 0.00008 -3.05445 D20 1.04956 0.00000 0.00000 0.00015 0.00015 1.04971 D21 -0.90870 0.00000 0.00000 -0.00012 -0.00012 -0.90882 D22 -3.08780 0.00000 0.00000 -0.00005 -0.00005 -3.08785 D23 0.87117 -0.00001 0.00000 -0.00004 -0.00004 0.87113 D24 0.90896 0.00000 0.00000 -0.00014 -0.00014 0.90882 D25 3.08793 0.00000 0.00000 -0.00008 -0.00008 3.08785 D26 3.05464 0.00000 0.00000 -0.00019 -0.00019 3.05445 D27 -1.04957 0.00000 0.00000 -0.00014 -0.00014 -1.04971 D28 -1.23536 0.00000 0.00000 -0.00013 -0.00013 -1.23549 D29 0.94362 0.00000 0.00000 -0.00008 -0.00008 0.94354 D30 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D31 -2.96237 0.00000 0.00000 -0.00025 -0.00025 -2.96261 D32 2.96282 0.00000 0.00000 -0.00020 -0.00020 2.96261 D33 0.00029 -0.00001 0.00000 -0.00029 -0.00029 0.00000 D34 -1.04095 0.00000 0.00000 0.00026 0.00026 -1.04069 D35 -2.97153 0.00000 0.00000 -0.00006 -0.00006 -2.97159 D36 0.58443 0.00000 0.00000 -0.00018 -0.00018 0.58425 D37 1.91850 0.00000 0.00000 0.00021 0.00021 1.91871 D38 -0.01208 0.00000 0.00000 -0.00011 -0.00011 -0.01219 D39 -2.73930 0.00000 0.00000 -0.00023 -0.00023 -2.73953 D40 1.04042 0.00001 0.00000 0.00027 0.00027 1.04069 D41 2.97150 0.00000 0.00000 0.00009 0.00009 2.97159 D42 -0.58462 0.00001 0.00000 0.00037 0.00037 -0.58425 D43 -1.91889 0.00001 0.00000 0.00018 0.00018 -1.91871 D44 0.01219 0.00000 0.00000 0.00000 0.00000 0.01219 D45 2.73926 0.00000 0.00000 0.00027 0.00027 2.73953 D46 2.14223 0.00000 0.00000 -0.00010 -0.00010 2.14214 D47 -1.38509 0.00000 0.00000 0.00016 0.00016 -1.38493 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000507 0.001800 YES RMS Displacement 0.000137 0.001200 YES Predicted change in Energy=-2.907989D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0833 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0828 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3817 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1148 -DE/DX = 0.0 ! ! R5 R(1,13) 2.3329 -DE/DX = 0.0 ! ! R6 R(3,13) 2.2757 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0828 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0833 -DE/DX = 0.0 ! ! R9 R(4,14) 2.1147 -DE/DX = 0.0 ! ! R10 R(4,16) 2.3331 -DE/DX = 0.0 ! ! R11 R(7,8) 1.4111 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0897 -DE/DX = 0.0 ! ! R13 R(7,14) 1.3797 -DE/DX = 0.0 ! ! R14 R(8,10) 1.0897 -DE/DX = 0.0 ! ! R15 R(8,11) 1.3797 -DE/DX = 0.0001 ! ! R16 R(11,12) 1.0819 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0856 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0819 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.1974 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.644 -DE/DX = 0.0 ! ! A3 A(2,1,11) 90.0767 -DE/DX = 0.0 ! ! A4 A(2,1,13) 117.055 -DE/DX = 0.0 ! ! A5 A(3,1,4) 120.9065 -DE/DX = 0.0 ! ! A6 A(3,1,11) 89.6219 -DE/DX = 0.0 ! ! A7 A(4,1,11) 109.8929 -DE/DX = 0.0 ! ! A8 A(4,1,13) 98.6201 -DE/DX = 0.0 ! ! A9 A(1,4,5) 120.9056 -DE/DX = 0.0 ! ! A10 A(1,4,6) 120.6472 -DE/DX = 0.0 ! ! A11 A(1,4,14) 109.8818 -DE/DX = 0.0 ! ! A12 A(1,4,16) 98.6078 -DE/DX = 0.0 ! ! A13 A(5,4,6) 114.2011 -DE/DX = 0.0 ! ! A14 A(5,4,14) 89.6116 -DE/DX = 0.0 ! ! A15 A(5,4,16) 73.4791 -DE/DX = 0.0 ! ! A16 A(6,4,14) 90.0846 -DE/DX = 0.0 ! ! A17 A(6,4,16) 117.0612 -DE/DX = 0.0 ! ! A18 A(8,7,9) 118.3412 -DE/DX = 0.0 ! ! A19 A(8,7,14) 120.714 -DE/DX = 0.0 ! ! A20 A(9,7,14) 120.1411 -DE/DX = 0.0 ! ! A21 A(7,8,10) 118.3417 -DE/DX = 0.0 ! ! A22 A(7,8,11) 120.7104 -DE/DX = 0.0 ! ! A23 A(10,8,11) 120.1429 -DE/DX = 0.0 ! ! A24 A(1,11,8) 99.928 -DE/DX = 0.0 ! ! A25 A(1,11,12) 102.0696 -DE/DX = 0.0 ! ! A26 A(8,11,12) 120.959 -DE/DX = 0.0 ! ! A27 A(8,11,13) 121.7605 -DE/DX = 0.0 ! ! A28 A(12,11,13) 113.3654 -DE/DX = 0.0 ! ! A29 A(3,13,11) 81.3519 -DE/DX = 0.0 ! ! A30 A(4,14,7) 99.9233 -DE/DX = 0.0 ! ! A31 A(4,14,15) 102.0482 -DE/DX = 0.0 ! ! A32 A(7,14,15) 120.9613 -DE/DX = 0.0 ! ! A33 A(7,14,16) 121.7645 -DE/DX = 0.0 ! ! A34 A(15,14,16) 113.3627 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 155.507 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0032 -DE/DX = 0.0 ! ! D3 D(2,1,4,14) -102.4831 -DE/DX = 0.0 ! ! D4 D(2,1,4,16) -128.6502 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 0.014 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) -155.4962 -DE/DX = 0.0 ! ! D7 D(3,1,4,14) 102.0239 -DE/DX = 0.0 ! ! D8 D(3,1,4,16) 75.8568 -DE/DX = 0.0 ! ! D9 D(11,1,4,5) -102.0171 -DE/DX = 0.0 ! ! D10 D(11,1,4,6) 102.4727 -DE/DX = 0.0 ! ! D11 D(11,1,4,14) -0.0072 -DE/DX = 0.0 ! ! D12 D(11,1,4,16) -26.1742 -DE/DX = 0.0 ! ! D13 D(13,1,4,5) -75.8457 -DE/DX = 0.0 ! ! D14 D(13,1,4,6) 128.6441 -DE/DX = 0.0 ! ! D15 D(13,1,4,14) 26.1642 -DE/DX = 0.0 ! ! D16 D(13,1,4,16) -0.0029 -DE/DX = 0.0 ! ! D17 D(2,1,11,8) 70.7914 -DE/DX = 0.0 ! ! D18 D(2,1,11,12) -54.0618 -DE/DX = 0.0 ! ! D19 D(3,1,11,8) -175.0112 -DE/DX = 0.0 ! ! D20 D(3,1,11,12) 60.1356 -DE/DX = 0.0 ! ! D21 D(4,1,11,8) -52.0647 -DE/DX = 0.0 ! ! D22 D(4,1,11,12) -176.9179 -DE/DX = 0.0 ! ! D23 D(11,3,13,1) 49.9142 -DE/DX = 0.0 ! ! D24 D(1,4,14,7) 52.0794 -DE/DX = 0.0 ! ! D25 D(1,4,14,15) 176.9256 -DE/DX = 0.0 ! ! D26 D(5,4,14,7) 175.018 -DE/DX = 0.0 ! ! D27 D(5,4,14,15) -60.1358 -DE/DX = 0.0 ! ! D28 D(6,4,14,7) -70.7809 -DE/DX = 0.0 ! ! D29 D(6,4,14,15) 54.0653 -DE/DX = 0.0 ! ! D30 D(9,7,8,10) 0.0089 -DE/DX = 0.0 ! ! D31 D(9,7,8,11) -169.7312 -DE/DX = 0.0 ! ! D32 D(14,7,8,10) 169.7569 -DE/DX = 0.0 ! ! D33 D(14,7,8,11) 0.0168 -DE/DX = 0.0 ! ! D34 D(8,7,14,4) -59.642 -DE/DX = 0.0 ! ! D35 D(8,7,14,15) -170.2562 -DE/DX = 0.0 ! ! D36 D(8,7,14,16) 33.4853 -DE/DX = 0.0 ! ! D37 D(9,7,14,4) 109.9221 -DE/DX = 0.0 ! ! D38 D(9,7,14,15) -0.692 -DE/DX = 0.0 ! ! D39 D(9,7,14,16) -156.9506 -DE/DX = 0.0 ! ! D40 D(7,8,11,1) 59.6116 -DE/DX = 0.0 ! ! D41 D(7,8,11,12) 170.2546 -DE/DX = 0.0 ! ! D42 D(7,8,11,13) -33.4962 -DE/DX = 0.0 ! ! D43 D(10,8,11,1) -109.9443 -DE/DX = 0.0 ! ! D44 D(10,8,11,12) 0.6987 -DE/DX = 0.0 ! ! D45 D(10,8,11,13) 156.9479 -DE/DX = 0.0 ! ! D46 D(8,11,13,3) 122.741 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 13:55:01 2018.