Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3688. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 07-Nov-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\ja1915\Year 3 Computational\Transition States\Excercis e 1\Jmol transition state 1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcall,ts,noeigen) freq pm6 geom=connectivity integral=grid=ul trafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=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=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(-8); 2/9=110/2; 6/7=3,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.45592 -0.6919 -0.2542 H -1.29164 -1.24383 -1.17179 H -1.98302 -1.2486 0.51044 C -1.45697 0.68985 -0.25387 H -1.98492 1.24532 0.51111 H -1.29386 1.24248 -1.17125 C 0.37853 1.41049 0.50967 H 0.06331 1.04029 1.48024 H 0.26408 2.48083 0.40083 C 1.25967 0.70645 -0.28512 H 1.84543 1.22417 -1.04421 C 1.26074 -0.70466 -0.28506 H 1.84731 -1.22155 -1.04411 C 0.38072 -1.40999 0.5098 H 0.26781 -2.48048 0.40105 H 0.06482 -1.0401 1.48028 Add virtual bond connecting atoms C7 and C4 Dist= 4.00D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.00D+00. 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) 1.3818 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1148 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0828 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0833 calculate D2E/DX2 analytically ! ! R7 R(4,7) 2.1146 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0855 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0819 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.3798 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0897 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.4111 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0897 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3798 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0819 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0856 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.2059 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.6503 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 90.0747 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.9038 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 89.6037 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 109.8844 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.8991 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.6505 calculate D2E/DX2 analytically ! ! A9 A(1,4,7) 109.8902 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 114.2044 calculate D2E/DX2 analytically ! ! A11 A(5,4,7) 89.6163 calculate D2E/DX2 analytically ! ! A12 A(6,4,7) 90.0708 calculate D2E/DX2 analytically ! ! A13 A(4,7,8) 87.3952 calculate D2E/DX2 analytically ! ! A14 A(4,7,9) 102.0632 calculate D2E/DX2 analytically ! ! A15 A(4,7,10) 99.9298 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 113.3658 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 121.7655 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 120.9577 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 120.1414 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 120.7122 calculate D2E/DX2 analytically ! ! A21 A(11,10,12) 118.3422 calculate D2E/DX2 analytically ! ! A22 A(10,12,13) 118.3418 calculate D2E/DX2 analytically ! ! A23 A(10,12,14) 120.7125 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 120.1418 calculate D2E/DX2 analytically ! ! A25 A(1,14,12) 99.9168 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 102.0644 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 87.3944 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 120.9612 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 121.7651 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.3679 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 155.5317 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0202 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,7) -102.4498 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 0.0033 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -155.5082 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,7) 102.0218 calculate D2E/DX2 analytically ! ! D7 D(14,1,4,5) -101.9975 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,6) 102.491 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,7) 0.021 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,12) 70.769 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,15) -54.0805 calculate D2E/DX2 analytically ! ! D12 D(2,1,14,16) -167.4267 calculate D2E/DX2 analytically ! ! D13 D(3,1,14,12) -175.025 calculate D2E/DX2 analytically ! ! D14 D(3,1,14,15) 60.1255 calculate D2E/DX2 analytically ! ! D15 D(3,1,14,16) -53.2207 calculate D2E/DX2 analytically ! ! D16 D(4,1,14,12) -52.0911 calculate D2E/DX2 analytically ! ! D17 D(4,1,14,15) -176.9406 calculate D2E/DX2 analytically ! ! D18 D(4,1,14,16) 69.7132 calculate D2E/DX2 analytically ! ! D19 D(1,4,7,8) -69.75 calculate D2E/DX2 analytically ! ! D20 D(1,4,7,9) 176.9058 calculate D2E/DX2 analytically ! ! D21 D(1,4,7,10) 52.0555 calculate D2E/DX2 analytically ! ! D22 D(5,4,7,8) 53.1855 calculate D2E/DX2 analytically ! ! D23 D(5,4,7,9) -60.1587 calculate D2E/DX2 analytically ! ! D24 D(5,4,7,10) 174.991 calculate D2E/DX2 analytically ! ! D25 D(6,4,7,8) 167.39 calculate D2E/DX2 analytically ! ! D26 D(6,4,7,9) 54.0458 calculate D2E/DX2 analytically ! ! D27 D(6,4,7,10) -70.8045 calculate D2E/DX2 analytically ! ! D28 D(4,7,10,11) 109.933 calculate D2E/DX2 analytically ! ! D29 D(4,7,10,12) -59.6276 calculate D2E/DX2 analytically ! ! D30 D(8,7,10,11) -156.9639 calculate D2E/DX2 analytically ! ! D31 D(8,7,10,12) 33.4755 calculate D2E/DX2 analytically ! ! D32 D(9,7,10,11) -0.7029 calculate D2E/DX2 analytically ! ! D33 D(9,7,10,12) -170.2635 calculate D2E/DX2 analytically ! ! D34 D(7,10,12,13) 169.7448 calculate D2E/DX2 analytically ! ! D35 D(7,10,12,14) -0.0018 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,13) 0.0003 calculate D2E/DX2 analytically ! ! D37 D(11,10,12,14) -169.7464 calculate D2E/DX2 analytically ! ! D38 D(10,12,14,1) 59.6296 calculate D2E/DX2 analytically ! ! D39 D(10,12,14,15) 170.2591 calculate D2E/DX2 analytically ! ! D40 D(10,12,14,16) -33.4642 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,1) -109.9331 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,15) 0.6965 calculate D2E/DX2 analytically ! ! D43 D(13,12,14,16) 156.9731 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. 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 -1.455915 -0.691898 -0.254195 2 1 0 -1.291639 -1.243830 -1.171789 3 1 0 -1.983023 -1.248603 0.510444 4 6 0 -1.456971 0.689854 -0.253866 5 1 0 -1.984915 1.245317 0.511113 6 1 0 -1.293863 1.242475 -1.171251 7 6 0 0.378533 1.410491 0.509670 8 1 0 0.063307 1.040287 1.480235 9 1 0 0.264075 2.480825 0.400828 10 6 0 1.259667 0.706448 -0.285117 11 1 0 1.845431 1.224169 -1.044209 12 6 0 1.260744 -0.704663 -0.285059 13 1 0 1.847305 -1.221546 -1.044111 14 6 0 0.380724 -1.409985 0.509802 15 1 0 0.267807 -2.480482 0.401048 16 1 0 0.064824 -1.040095 1.480276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083326 0.000000 3 H 1.082791 1.818775 0.000000 4 C 1.381752 2.146870 2.149073 0.000000 5 H 2.149032 3.083609 2.493921 1.082800 0.000000 6 H 2.146870 2.486306 3.083587 1.083323 1.818766 7 C 2.892876 3.558398 3.556364 2.114564 2.369213 8 H 2.883877 3.753172 3.219779 2.332628 2.275181 9 H 3.667914 4.332023 4.355468 2.568696 2.568384 10 C 3.054622 3.331506 3.869132 2.716868 3.384032 11 H 3.897989 3.993558 4.815455 3.437440 4.134129 12 C 2.716864 2.755295 3.383891 3.054771 3.869188 13 H 3.437406 3.141619 4.133858 3.898227 4.815604 14 C 2.114848 2.377426 2.369250 2.893032 3.556245 15 H 2.568967 2.536729 2.568215 3.668079 4.355278 16 H 2.332869 2.985791 2.275462 2.883718 3.219288 6 7 8 9 10 6 H 0.000000 7 C 2.377106 0.000000 8 H 2.985493 1.085548 0.000000 9 H 2.536161 1.081925 1.811236 0.000000 10 C 2.755553 1.379768 2.158516 2.147123 0.000000 11 H 3.141917 2.145005 3.095577 2.483546 1.089667 12 C 3.332071 2.425648 2.755897 3.407510 1.411111 13 H 3.994309 3.391039 3.830256 4.278086 2.153730 14 C 3.558894 2.820477 2.654492 3.894083 2.425639 15 H 4.332591 3.894063 3.688127 4.961308 3.407511 16 H 3.753232 2.654404 2.080383 3.688060 2.755844 11 12 13 14 15 11 H 0.000000 12 C 2.153732 0.000000 13 H 2.445716 1.089670 0.000000 14 C 3.391030 1.379753 2.144998 0.000000 15 H 4.278096 2.147138 2.483590 1.081916 0.000000 16 H 3.830206 2.158506 3.095592 1.085556 1.811256 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 -1.455915 -0.691898 -0.254195 2 1 0 -1.291639 -1.243830 -1.171789 3 1 0 -1.983023 -1.248602 0.510444 4 6 0 -1.456971 0.689854 -0.253866 5 1 0 -1.984915 1.245318 0.511113 6 1 0 -1.293863 1.242475 -1.171251 7 6 0 0.378533 1.410491 0.509670 8 1 0 0.063307 1.040287 1.480235 9 1 0 0.264076 2.480825 0.400828 10 6 0 1.259667 0.706448 -0.285117 11 1 0 1.845431 1.224168 -1.044209 12 6 0 1.260744 -0.704663 -0.285059 13 1 0 1.847305 -1.221547 -1.044111 14 6 0 0.380724 -1.409985 0.509802 15 1 0 0.267806 -2.480482 0.401048 16 1 0 0.064824 -1.040095 1.480276 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991903 3.8662922 2.4557200 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.751281068968 -1.307496838328 -0.480358687863 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 -2.440844741935 -2.350497258492 -2.214360049042 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 -3.747371157389 -2.359516516498 0.964599612661 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 -2.753275810707 1.303636025857 -0.479736967965 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 -3.750945058967 2.353309281935 0.965863839444 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 -2.445046037048 2.347938275634 -2.213343376382 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 13 - 16 0.715324487064 2.665441522338 0.963136964634 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 17 - 17 0.119633460333 1.965857533614 2.797239008798 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 18 - 18 0.499030840059 4.688079720073 0.757455392878 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 19 - 22 2.380426021199 1.334992550633 -0.538792799344 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H11 Shell 11 S 6 bf 23 - 23 3.487359862844 2.313343110894 -1.973268789008 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 24 - 27 2.382460429996 -1.331620783100 -0.538683195228 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 28 - 28 3.490899777577 -2.308388439294 -1.973083595847 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 0.719463225547 -2.664485683321 0.963386408483 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 0.506080392992 -4.687431773280 0.757871132628 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 0.122498956750 -1.965494699059 2.797316487569 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 144.0478106085 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=895192. 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) = 0.112860185366 A.U. after 16 cycles NFock= 15 Conv=0.22D-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=3.49D-07 Max=1.95D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=4.06D-08 Max=2.78D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.82D-09 Max=9.12D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05767 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05767 -0.95267 -0.92622 -0.80596 -0.75184 1 1 C 1S 0.27704 0.50613 -0.11954 -0.12811 -0.40899 2 1PX 0.04588 -0.04497 -0.03286 0.05743 0.03671 3 1PY 0.06290 0.14401 0.08509 -0.08306 0.27847 4 1PZ 0.01258 -0.00506 -0.01092 0.06219 0.00325 5 2 H 1S 0.11892 0.19659 -0.08214 -0.05948 -0.27195 6 3 H 1S 0.11320 0.21065 -0.07941 -0.01910 -0.28971 7 4 C 1S 0.27707 0.50621 0.11918 -0.12793 0.40900 8 1PX 0.04599 -0.04473 0.03279 0.05732 -0.03719 9 1PY -0.06282 -0.14402 0.08526 0.08324 0.27840 10 1PZ 0.01255 -0.00513 0.01094 0.06222 -0.00314 11 5 H 1S 0.11322 0.21071 0.07925 -0.01899 0.28970 12 6 H 1S 0.11893 0.19666 0.08202 -0.05936 0.27196 13 7 C 1S 0.34938 -0.08917 0.47061 0.36863 -0.04143 14 1PX 0.04153 -0.11787 0.05605 -0.05857 -0.16481 15 1PY -0.09843 0.03973 0.01117 0.08490 0.02294 16 1PZ -0.05784 0.03545 -0.05757 0.12104 0.05067 17 8 H 1S 0.16155 -0.00769 0.17525 0.23629 0.03392 18 9 H 1S 0.12146 -0.01622 0.22681 0.21650 0.00730 19 10 C 1S 0.42076 -0.30395 0.28791 -0.26967 -0.18315 20 1PX -0.08914 -0.01593 -0.08326 -0.15003 -0.01588 21 1PY -0.06857 0.06949 0.20458 0.20380 -0.12121 22 1PZ 0.05901 -0.01160 0.06470 0.17737 -0.00875 23 11 H 1S 0.13871 -0.12359 0.13522 -0.18308 -0.11906 24 12 C 1S 0.42075 -0.30412 -0.28777 -0.26958 0.18326 25 1PX -0.08923 -0.01577 0.08296 -0.14973 0.01617 26 1PY 0.06845 -0.06939 0.20473 -0.20408 -0.12108 27 1PZ 0.05900 -0.01164 -0.06471 0.17740 0.00867 28 13 H 1S 0.13871 -0.12367 -0.13516 -0.18304 0.11916 29 14 C 1S 0.34934 -0.08948 -0.47055 0.36871 0.04127 30 1PX 0.04139 -0.11781 -0.05600 -0.05840 0.16476 31 1PY 0.09849 -0.03991 0.01109 -0.08498 0.02321 32 1PZ -0.05785 0.03550 0.05757 0.12102 -0.05071 33 15 H 1S 0.12144 -0.01637 -0.22679 0.21653 -0.00739 34 16 H 1S 0.16153 -0.00781 -0.17523 0.23630 -0.03401 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61927 -0.58826 -0.53048 -0.51234 1 1 C 1S -0.14379 0.01035 -0.00304 -0.02073 0.02208 2 1PX 0.03172 -0.00552 -0.20021 0.11002 0.11527 3 1PY 0.09372 -0.09570 -0.04492 -0.19067 0.56148 4 1PZ 0.04976 -0.13628 0.42613 -0.22207 -0.02983 5 2 H 1S -0.12477 0.11912 -0.24207 0.19876 -0.17002 6 3 H 1S -0.07764 -0.02115 0.28216 -0.07455 -0.25524 7 4 C 1S 0.14380 0.01034 -0.00306 -0.02076 0.02208 8 1PX -0.03194 -0.00567 -0.20023 0.10971 0.11615 9 1PY 0.09360 0.09575 0.04439 0.19094 -0.56129 10 1PZ -0.04968 -0.13629 0.42619 -0.22196 -0.03000 11 5 H 1S 0.07766 -0.02120 0.28216 -0.07458 -0.25517 12 6 H 1S 0.12472 0.11916 -0.24209 0.19872 -0.17011 13 7 C 1S -0.23981 0.06010 -0.00921 -0.00424 0.02881 14 1PX 0.14997 0.01523 -0.08316 -0.24096 -0.00974 15 1PY -0.11907 0.34623 0.09866 0.04801 0.04886 16 1PZ -0.25302 -0.15539 0.15887 0.30678 0.14790 17 8 H 1S -0.24392 -0.14808 0.10467 0.23683 0.10536 18 9 H 1S -0.18742 0.26313 0.05771 0.03527 0.03377 19 10 C 1S 0.28061 0.00138 0.02506 -0.01990 -0.01977 20 1PX 0.07033 0.12999 0.20769 0.18670 0.14016 21 1PY 0.16666 0.29733 -0.03785 -0.28596 0.05539 22 1PZ -0.11742 -0.23165 -0.13231 -0.16014 -0.07076 23 11 H 1S 0.25961 0.24391 0.13831 0.04724 0.10216 24 12 C 1S -0.28059 0.00137 0.02506 -0.01990 -0.01979 25 1PX -0.07057 0.13043 0.20763 0.18624 0.14039 26 1PY 0.16660 -0.29714 0.03815 0.28624 -0.05520 27 1PZ 0.11740 -0.23162 -0.13235 -0.16013 -0.07094 28 13 H 1S -0.25961 0.24390 0.13833 0.04721 0.10231 29 14 C 1S 0.23980 0.06012 -0.00924 -0.00421 0.02875 30 1PX -0.14982 0.01576 -0.08306 -0.24088 -0.00975 31 1PY -0.11926 -0.34623 -0.09881 -0.04830 -0.04923 32 1PZ 0.25304 -0.15533 0.15877 0.30683 0.14782 33 15 H 1S 0.18742 0.26314 0.05774 0.03525 0.03402 34 16 H 1S 0.24393 -0.14806 0.10459 0.23688 0.10521 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 1 1 C 1S 0.02237 0.01006 0.00109 0.00359 0.00034 2 1PX -0.00027 -0.30321 0.11924 -0.16850 -0.15846 3 1PY -0.00331 -0.03436 -0.00172 0.10852 -0.00119 4 1PZ 0.04548 -0.18954 -0.26983 -0.04911 0.37578 5 2 H 1S -0.02456 0.09165 0.19982 -0.03143 -0.27943 6 3 H 1S 0.03489 0.02503 -0.20545 -0.00875 0.28237 7 4 C 1S -0.02235 0.01004 -0.00109 0.00357 -0.00034 8 1PX 0.00026 -0.30329 -0.11909 -0.16825 0.15863 9 1PY -0.00375 0.03398 -0.00195 -0.10876 -0.00075 10 1PZ -0.04544 -0.18960 0.26982 -0.04942 -0.37576 11 5 H 1S -0.03504 0.02497 0.20544 -0.00894 -0.28243 12 6 H 1S 0.02438 0.09176 -0.19976 -0.03121 0.27942 13 7 C 1S -0.05073 -0.00702 -0.05268 0.00572 -0.01050 14 1PX -0.08782 0.31298 -0.11378 0.07388 -0.10604 15 1PY 0.48464 -0.04611 -0.01158 0.32994 -0.05719 16 1PZ -0.11754 0.22630 0.29473 -0.03714 0.23677 17 8 H 1S -0.18663 0.09128 0.20051 -0.15833 0.18461 18 9 H 1S 0.34735 -0.08494 -0.05388 0.26966 -0.06273 19 10 C 1S -0.06367 0.02310 0.06557 0.04698 0.02026 20 1PX 0.14287 0.28449 0.25116 0.04277 0.14712 21 1PY 0.00421 0.18499 0.02572 -0.38707 -0.00510 22 1PZ -0.20135 0.27622 -0.20671 0.19829 -0.13771 23 11 H 1S 0.12701 0.05442 0.27268 -0.22234 0.16202 24 12 C 1S 0.06366 0.02308 -0.06559 0.04694 -0.02031 25 1PX -0.14271 0.28482 -0.25117 0.04188 -0.14720 26 1PY 0.00391 -0.18454 0.02509 0.38715 -0.00567 27 1PZ 0.20135 0.27617 0.20666 0.19849 0.13743 28 13 H 1S -0.12691 0.05447 -0.27255 -0.22264 -0.16179 29 14 C 1S 0.05075 -0.00701 0.05267 0.00576 0.01050 30 1PX 0.08715 0.31284 0.11386 0.07452 0.10595 31 1PY 0.48475 0.04653 -0.01129 -0.32988 -0.05666 32 1PZ 0.11764 0.22627 -0.29469 -0.03756 -0.23674 33 15 H 1S -0.34734 -0.08489 0.05374 0.26974 0.06242 34 16 H 1S 0.18672 0.09123 -0.20043 -0.15866 -0.18442 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03067 0.09826 1 1 C 1S 0.02612 0.07491 0.04542 -0.07004 -0.05845 2 1PX -0.21445 0.47897 0.21470 -0.48699 -0.34845 3 1PY -0.02359 -0.09949 -0.04208 0.06989 0.05605 4 1PZ -0.10761 0.18664 0.09112 -0.19695 -0.14649 5 2 H 1S 0.07582 0.02293 0.04268 0.03129 0.00194 6 3 H 1S 0.05227 0.00973 0.04851 0.04311 -0.00078 7 4 C 1S -0.02501 0.07532 0.04529 0.07018 0.05850 8 1PX 0.22144 0.47563 0.21351 0.48733 0.34849 9 1PY -0.02182 0.10049 0.04222 0.07067 0.05656 10 1PZ 0.11031 0.18496 0.09060 0.19708 0.14647 11 5 H 1S -0.05209 0.01044 0.04858 -0.04299 0.00082 12 6 H 1S -0.07553 0.02407 0.04281 -0.03125 -0.00195 13 7 C 1S 0.05721 -0.04490 -0.08128 -0.01830 -0.04928 14 1PX -0.46757 0.03862 0.47970 -0.02971 0.34797 15 1PY -0.16011 0.03945 0.14503 0.00656 0.09849 16 1PZ -0.26470 -0.04059 0.28363 -0.02122 0.17994 17 8 H 1S 0.00589 -0.09711 0.01209 -0.07275 0.01732 18 9 H 1S -0.04125 0.00901 0.00710 -0.00186 -0.02128 19 10 C 1S 0.00053 0.00637 -0.00427 0.01677 -0.05368 20 1PX -0.20404 0.34330 -0.22920 0.34338 -0.30370 21 1PY -0.03529 0.02237 -0.04754 0.00951 -0.00314 22 1PZ -0.25192 0.29850 -0.20930 0.29228 -0.29855 23 11 H 1S 0.05367 -0.00705 -0.03354 -0.01102 0.00100 24 12 C 1S -0.00043 0.00637 -0.00424 -0.01677 0.05367 25 1PX 0.20915 0.34027 -0.22862 -0.34389 0.30368 26 1PY -0.03526 -0.02129 0.04715 0.00905 -0.00264 27 1PZ 0.25631 0.29474 -0.20876 -0.29272 0.29851 28 13 H 1S -0.05378 -0.00626 -0.03355 0.01094 -0.00102 29 14 C 1S -0.05783 -0.04404 -0.08128 0.01812 0.04922 30 1PX 0.46839 0.03183 0.47992 0.03076 -0.34797 31 1PY -0.15997 -0.03706 -0.14432 0.00629 0.09791 32 1PZ 0.26414 -0.04443 0.28368 0.02184 -0.17991 33 15 H 1S 0.04138 0.00842 0.00708 0.00186 0.02129 34 16 H 1S -0.00734 -0.09698 0.01194 0.07275 -0.01732 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S 0.01088 0.00310 0.20532 -0.02374 0.01621 2 1PX 0.00022 0.01143 0.06665 0.17261 0.00053 3 1PY 0.02359 -0.00181 0.62738 0.02522 -0.01612 4 1PZ 0.00049 -0.00454 0.02851 -0.39907 -0.04770 5 2 H 1S 0.00327 -0.00746 0.16879 -0.36470 -0.06331 6 3 H 1S 0.00907 0.00540 0.16303 0.41337 0.02800 7 4 C 1S -0.01087 0.00309 -0.20498 -0.02615 0.01620 8 1PX -0.00025 0.01142 -0.06967 0.17175 0.00045 9 1PY 0.02359 0.00191 0.62757 -0.01740 0.01629 10 1PZ -0.00049 -0.00453 -0.02351 -0.39952 -0.04769 11 5 H 1S -0.00908 0.00535 -0.16794 0.41149 0.02793 12 6 H 1S -0.00330 -0.00748 -0.16453 -0.36671 -0.06337 13 7 C 1S -0.03957 -0.14400 0.02934 -0.01847 0.14542 14 1PX -0.13023 -0.22026 0.00112 -0.00920 0.10972 15 1PY 0.22585 0.08906 0.00175 0.03999 -0.40396 16 1PZ 0.02706 0.31192 0.00561 -0.01831 0.07986 17 8 H 1S 0.07517 -0.20591 -0.01976 0.03854 -0.28604 18 9 H 1S -0.24693 0.04561 -0.02648 -0.02841 0.29823 19 10 C 1S -0.14340 0.07218 0.00612 0.02411 -0.24209 20 1PX -0.05763 -0.29672 -0.00656 -0.00119 0.07247 21 1PY 0.56921 0.06196 -0.03711 0.01699 -0.15060 22 1PZ 0.04739 0.29518 -0.00639 0.00453 -0.06976 23 11 H 1S -0.11072 0.31075 0.01458 -0.02068 0.16608 24 12 C 1S 0.14344 0.07209 -0.00635 0.02407 -0.24189 25 1PX 0.05666 -0.29662 0.00667 -0.00115 0.07213 26 1PY 0.56926 -0.06256 -0.03693 -0.01747 0.15080 27 1PZ -0.04735 0.29521 0.00630 0.00463 -0.06969 28 13 H 1S 0.11079 0.31075 -0.01444 -0.02085 0.16608 29 14 C 1S 0.03953 -0.14399 -0.02908 -0.01886 0.14533 30 1PX 0.12981 -0.22016 -0.00102 -0.00919 0.10902 31 1PY 0.22597 -0.08942 0.00212 -0.03996 0.40405 32 1PZ -0.02699 0.31191 -0.00542 -0.01828 0.07990 33 15 H 1S 0.24690 0.04553 0.02669 -0.02805 0.29823 34 16 H 1S -0.07522 -0.20589 0.01934 0.03871 -0.28607 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23496 0.23825 1 1 C 1S -0.00716 0.08897 0.09910 0.47079 -0.02680 2 1PX 0.01918 -0.03851 -0.02242 -0.13199 -0.00495 3 1PY -0.00765 0.02375 -0.06799 0.03097 -0.04026 4 1PZ 0.00281 0.01454 -0.01956 0.06235 0.02914 5 2 H 1S 0.00446 -0.03594 -0.10346 -0.25300 0.01888 6 3 H 1S 0.00308 -0.07166 -0.07820 -0.40774 -0.02324 7 4 C 1S 0.00713 -0.08898 0.09929 -0.47078 0.02676 8 1PX -0.01921 0.03848 -0.02257 0.13197 0.00500 9 1PY -0.00770 0.02381 0.06783 0.03122 -0.04027 10 1PZ -0.00271 -0.01450 -0.01959 -0.06234 -0.02913 11 5 H 1S -0.00314 0.07165 -0.07822 0.40773 0.02325 12 6 H 1S -0.00434 0.03597 -0.10358 0.25300 -0.01881 13 7 C 1S 0.21335 -0.16682 0.39970 -0.00825 0.18660 14 1PX 0.23200 0.01928 -0.04596 -0.01074 -0.05108 15 1PY -0.03849 0.11583 0.14270 -0.01537 0.36972 16 1PZ -0.34141 -0.15122 0.14481 -0.01119 -0.00789 17 8 H 1S 0.20147 0.31415 -0.32121 -0.00308 -0.02460 18 9 H 1S -0.14859 -0.00143 -0.38449 0.00008 -0.43424 19 10 C 1S -0.35220 0.34021 -0.00622 -0.07382 0.15125 20 1PX 0.24864 0.13167 0.05833 -0.04253 -0.07845 21 1PY -0.03099 -0.05525 -0.03319 -0.00481 -0.28463 22 1PZ -0.17391 -0.15566 -0.08054 0.07038 0.10171 23 11 H 1S 0.04822 -0.39974 -0.05180 0.11428 0.11047 24 12 C 1S 0.35228 -0.34032 -0.00633 0.07374 -0.15155 25 1PX -0.24863 -0.13159 0.05829 0.04253 0.07881 26 1PY -0.03141 -0.05535 0.03317 -0.00468 -0.28429 27 1PZ 0.17396 0.15568 -0.08053 -0.07037 -0.10156 28 13 H 1S -0.04825 0.39986 -0.05177 -0.11418 -0.11008 29 14 C 1S -0.21338 0.16685 0.39965 0.00839 -0.18663 30 1PX -0.23200 -0.01942 -0.04577 0.01076 0.05068 31 1PY -0.03896 0.11584 -0.14263 -0.01540 0.36979 32 1PZ 0.34141 0.15112 0.14479 0.01120 0.00764 33 15 H 1S 0.14846 0.00142 -0.38438 -0.00022 0.43426 34 16 H 1S -0.20141 -0.31411 -0.32119 0.00299 0.02479 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24462 0.24928 1 1 C 1S -0.04513 -0.10756 -0.35923 -0.06476 2 1PX 0.00374 -0.16406 0.05200 -0.01039 3 1PY 0.03323 -0.00553 0.27300 0.01616 4 1PZ 0.00749 0.45117 0.04762 -0.00110 5 2 H 1S 0.04569 0.42633 0.37433 0.05668 6 3 H 1S 0.04087 -0.27112 0.33139 0.05591 7 4 C 1S -0.04501 0.10765 -0.35919 0.06481 8 1PX 0.00380 0.16396 0.05252 0.01036 9 1PY -0.03318 -0.00499 -0.27287 0.01622 10 1PZ 0.00743 -0.45115 0.04739 0.00111 11 5 H 1S 0.04079 0.27098 0.33140 -0.05596 12 6 H 1S 0.04555 -0.42635 0.37419 -0.05674 13 7 C 1S 0.09235 0.00113 0.10169 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13 14 15 11 5 H 1S 0.86255 12 6 H 1S -0.01059 0.85614 13 7 C 1S -0.00044 0.00667 1.12397 14 1PX -0.02489 -0.01390 -0.03120 0.98516 15 1PY -0.00041 -0.00273 0.03047 0.00284 1.08813 16 1PZ -0.01252 -0.01081 0.03545 -0.02435 -0.04795 17 8 H 1S 0.00609 0.00105 0.55216 -0.24651 -0.30668 18 9 H 1S 0.00681 0.00619 0.55286 -0.07338 0.80668 19 10 C 1S 0.00802 0.00072 0.29853 0.33420 -0.25586 20 1PX 0.03160 0.02826 -0.36428 0.19591 0.34433 21 1PY 0.00798 0.00432 0.23856 0.30683 -0.06602 22 1PZ 0.03352 0.02081 0.25175 0.62773 -0.12725 23 11 H 1S 0.00014 0.00669 -0.01270 -0.01420 0.00701 24 12 C 1S 0.00203 0.00161 -0.00276 -0.00242 0.01311 25 1PX -0.00866 -0.00247 -0.00708 0.00221 0.01875 26 1PY 0.00211 -0.00099 -0.00749 -0.02567 0.01552 27 1PZ -0.00719 -0.00103 -0.01580 -0.02079 0.00112 28 13 H 1S 0.00247 0.00308 0.03982 0.05913 -0.02663 29 14 C 1S 0.00896 0.00882 -0.03375 0.04135 0.02948 30 1PX -0.03439 -0.03344 0.04141 -0.22930 -0.07244 31 1PY 0.01414 0.01339 -0.02943 0.07204 0.02695 32 1PZ 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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 1.07116 17 8 H 1S 0.00000 0.85080 18 9 H 1S 0.00000 0.00000 0.86534 19 10 C 1S 0.00000 0.00000 0.00000 1.10056 20 1PX 0.00000 0.00000 0.00000 0.00000 1.00953 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PY 0.99313 22 1PZ 0.00000 1.05071 23 11 H 1S 0.00000 0.00000 0.86249 24 12 C 1S 0.00000 0.00000 0.00000 1.10056 25 1PX 0.00000 0.00000 0.00000 0.00000 1.00959 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PY 0.99304 27 1PZ 0.00000 1.05068 28 13 H 1S 0.00000 0.00000 0.86250 29 14 C 1S 0.00000 0.00000 0.00000 1.12397 30 1PX 0.00000 0.00000 0.00000 0.00000 0.98521 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 1.08813 32 1PZ 0.00000 1.07115 33 15 H 1S 0.00000 0.00000 0.86534 34 16 H 1S 0.00000 0.00000 0.00000 0.85079 Gross orbital populations: 1 1 1 C 1S 1.11901 2 1PX 1.02284 3 1PY 1.02277 4 1PZ 1.11571 5 2 H 1S 0.85614 6 3 H 1S 0.86255 7 4 C 1S 1.11900 8 1PX 1.02286 9 1PY 1.02275 10 1PZ 1.11573 11 5 H 1S 0.86255 12 6 H 1S 0.85614 13 7 C 1S 1.12397 14 1PX 0.98516 15 1PY 1.08813 16 1PZ 1.07116 17 8 H 1S 0.85080 18 9 H 1S 0.86534 19 10 C 1S 1.10056 20 1PX 1.00953 21 1PY 0.99313 22 1PZ 1.05071 23 11 H 1S 0.86249 24 12 C 1S 1.10056 25 1PX 1.00959 26 1PY 0.99304 27 1PZ 1.05068 28 13 H 1S 0.86250 29 14 C 1S 1.12397 30 1PX 0.98521 31 1PY 1.08813 32 1PZ 1.07115 33 15 H 1S 0.86534 34 16 H 1S 0.85079 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280328 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856144 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862547 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280336 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862554 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856139 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268415 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850796 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865342 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.153937 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862494 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153874 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862498 0.000000 0.000000 0.000000 14 C 0.000000 4.268468 0.000000 0.000000 15 H 0.000000 0.000000 0.865336 0.000000 16 H 0.000000 0.000000 0.000000 0.850791 Mulliken charges: 1 1 C -0.280328 2 H 0.143856 3 H 0.137453 4 C -0.280336 5 H 0.137446 6 H 0.143861 7 C -0.268415 8 H 0.149204 9 H 0.134658 10 C -0.153937 11 H 0.137506 12 C -0.153874 13 H 0.137502 14 C -0.268468 15 H 0.134664 16 H 0.149209 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000981 4 C 0.000970 7 C 0.015447 10 C -0.016431 12 C -0.016372 14 C 0.015405 APT charges: 1 1 C -0.303732 2 H 0.135692 3 H 0.150705 4 C -0.303797 5 H 0.150693 6 H 0.135719 7 C -0.219678 8 H 0.122222 9 H 0.154934 10 C -0.194452 11 H 0.154285 12 C -0.194295 13 H 0.154265 14 C -0.219797 15 H 0.154927 16 H 0.122233 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017334 4 C -0.017385 7 C 0.057478 10 C -0.040168 12 C -0.040029 14 C 0.057363 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= -0.0003 Z= 0.1478 Tot= 0.5518 N-N= 1.440478106085D+02 E-N=-2.461454903495D+02 KE=-2.102710870168D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057670 -1.075216 2 O -0.952670 -0.971434 3 O -0.926220 -0.941263 4 O -0.805965 -0.818326 5 O -0.751845 -0.777570 6 O -0.656494 -0.680202 7 O -0.619267 -0.613093 8 O -0.588260 -0.586493 9 O -0.530478 -0.499586 10 O -0.512345 -0.489806 11 O -0.501746 -0.505150 12 O -0.462288 -0.453820 13 O -0.461050 -0.480591 14 O -0.440223 -0.447712 15 O -0.429249 -0.457706 16 O -0.327552 -0.360861 17 O -0.325329 -0.354727 18 V 0.017322 -0.260068 19 V 0.030666 -0.254562 20 V 0.098262 -0.218326 21 V 0.184945 -0.168041 22 V 0.193658 -0.188136 23 V 0.209698 -0.151708 24 V 0.210098 -0.237061 25 V 0.216292 -0.211595 26 V 0.218228 -0.178891 27 V 0.224918 -0.243703 28 V 0.229012 -0.244549 29 V 0.234956 -0.245857 30 V 0.238251 -0.189015 31 V 0.239728 -0.207082 32 V 0.244456 -0.201746 33 V 0.244617 -0.228606 34 V 0.249278 -0.209640 Total kinetic energy from orbitals=-2.102710870168D+01 Exact polarizability: 62.760 -0.004 67.155 -6.715 -0.006 33.559 Approx polarizability: 52.477 -0.005 60.149 -7.643 -0.006 24.972 Calling FoFJK, ICntrl= 100127 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 0.000004176 -0.000005413 0.000003246 2 1 -0.000003413 -0.000001474 -0.000001093 3 1 -0.000002024 0.000000298 0.000000132 4 6 -0.000008586 0.000001032 -0.000001439 5 1 -0.000003307 0.000001558 -0.000000931 6 1 -0.000000694 0.000001471 -0.000005974 7 6 0.000003620 0.000007109 -0.000000204 8 1 0.000003075 -0.000001511 0.000009348 9 1 0.000000428 0.000000585 0.000000030 10 6 0.000003178 -0.000003439 -0.000002357 11 1 0.000000447 -0.000000064 0.000000509 12 6 0.000007433 0.000003174 -0.000002466 13 1 0.000000403 0.000000004 0.000000791 14 6 -0.000007187 0.000000601 -0.000002415 15 1 0.000001488 -0.000000621 0.000000069 16 1 0.000000963 -0.000003310 0.000002752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009348 RMS 0.000003383 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013207 RMS 0.000002442 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.10196 0.00172 0.00750 0.00995 0.01027 Eigenvalues --- 0.01719 0.01915 0.02329 0.02699 0.02798 Eigenvalues --- 0.03030 0.03066 0.03218 0.04148 0.04157 Eigenvalues --- 0.04302 0.04757 0.04799 0.05106 0.06053 Eigenvalues --- 0.06091 0.06242 0.07165 0.08994 0.10733 Eigenvalues --- 0.11016 0.12591 0.13264 0.25790 0.25891 Eigenvalues --- 0.25936 0.26064 0.26621 0.27253 0.27335 Eigenvalues --- 0.27570 0.27905 0.28108 0.40488 0.56162 Eigenvalues --- 0.56704 0.64386 Eigenvectors required to have negative eigenvalues: R7 R4 R3 R12 D5 1 0.59267 0.59261 -0.16021 0.15735 -0.15624 D1 D31 D40 R10 R14 1 0.15616 -0.13977 0.13972 -0.13641 -0.13637 RFO step: Lambda0=7.424133530D-11 Lambda=-1.14391610D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017556 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 R2 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R3 2.61113 0.00001 0.00000 0.00001 0.00001 2.61114 R4 3.99648 0.00000 0.00000 -0.00022 -0.00022 3.99626 R5 2.04620 0.00000 0.00000 -0.00001 -0.00001 2.04619 R6 2.04718 0.00001 0.00000 0.00001 0.00001 2.04720 R7 3.99595 0.00001 0.00000 0.00032 0.00032 3.99626 R8 2.05139 0.00001 0.00000 0.00002 0.00002 2.05141 R9 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04454 R10 2.60738 0.00001 0.00000 0.00000 0.00000 2.60738 R11 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R12 2.66661 0.00000 0.00000 -0.00001 -0.00001 2.66661 R13 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R14 2.60736 0.00001 0.00000 0.00002 0.00002 2.60738 R15 2.04452 0.00000 0.00000 0.00001 0.00001 2.04454 R16 2.05140 0.00000 0.00000 0.00000 0.00000 2.05141 A1 1.99327 0.00000 0.00000 -0.00002 -0.00002 1.99325 A2 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A3 1.57210 0.00000 0.00000 -0.00001 -0.00001 1.57209 A4 2.11017 0.00000 0.00000 -0.00004 -0.00004 2.11013 A5 1.56388 0.00000 0.00000 0.00013 0.00013 1.56401 A6 1.91784 0.00000 0.00000 0.00005 0.00005 1.91790 A7 2.11009 0.00000 0.00000 0.00004 0.00004 2.11013 A8 2.10575 0.00000 0.00000 -0.00001 -0.00001 2.10574 A9 1.91795 0.00000 0.00000 -0.00005 -0.00005 1.91790 A10 1.99324 0.00000 0.00000 0.00000 0.00000 1.99325 A11 1.56410 0.00000 0.00000 -0.00009 -0.00009 1.56401 A12 1.57203 0.00000 0.00000 0.00005 0.00005 1.57209 A13 1.52533 0.00000 0.00000 0.00004 0.00004 1.52537 A14 1.78134 0.00000 0.00000 0.00000 0.00000 1.78134 A15 1.74410 0.00000 0.00000 -0.00009 -0.00009 1.74401 A16 1.97861 0.00000 0.00000 0.00001 0.00001 1.97862 A17 2.12521 0.00000 0.00000 0.00000 0.00000 2.12521 A18 2.11111 0.00000 0.00000 0.00002 0.00002 2.11113 A19 2.09686 0.00000 0.00000 -0.00001 -0.00001 2.09686 A20 2.10682 0.00000 0.00000 0.00002 0.00002 2.10684 A21 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 A22 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A23 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A24 2.09687 0.00000 0.00000 -0.00001 -0.00001 2.09686 A25 1.74388 0.00000 0.00000 0.00013 0.00013 1.74401 A26 1.78136 0.00000 0.00000 -0.00002 -0.00002 1.78134 A27 1.52532 0.00000 0.00000 0.00005 0.00005 1.52537 A28 2.11117 0.00000 0.00000 -0.00004 -0.00004 2.11113 A29 2.12520 0.00000 0.00000 0.00000 0.00000 2.12521 A30 1.97864 0.00000 0.00000 -0.00003 -0.00003 1.97862 D1 2.71454 0.00000 0.00000 -0.00025 -0.00025 2.71429 D2 0.00035 0.00000 0.00000 -0.00035 -0.00035 0.00000 D3 -1.78809 0.00000 0.00000 -0.00038 -0.00038 -1.78847 D4 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D5 -2.71413 0.00000 0.00000 -0.00016 -0.00016 -2.71429 D6 1.78062 0.00000 0.00000 -0.00019 -0.00019 1.78043 D7 -1.78019 0.00000 0.00000 -0.00023 -0.00023 -1.78043 D8 1.78880 0.00000 0.00000 -0.00034 -0.00034 1.78847 D9 0.00037 0.00000 0.00000 -0.00037 -0.00037 0.00000 D10 1.23515 0.00000 0.00000 0.00034 0.00034 1.23549 D11 -0.94388 0.00000 0.00000 0.00034 0.00034 -0.94354 D12 -2.92215 0.00000 0.00000 0.00036 0.00036 -2.92179 D13 -3.05476 0.00000 0.00000 0.00032 0.00032 -3.05445 D14 1.04939 0.00000 0.00000 0.00032 0.00032 1.04971 D15 -0.92888 0.00000 0.00000 0.00034 0.00034 -0.92854 D16 -0.90916 0.00000 0.00000 0.00034 0.00034 -0.90882 D17 -3.08820 0.00000 0.00000 0.00034 0.00034 -3.08785 D18 1.21673 0.00000 0.00000 0.00036 0.00036 1.21709 D19 -1.21737 0.00000 0.00000 0.00028 0.00028 -1.21709 D20 3.08759 0.00000 0.00000 0.00026 0.00026 3.08785 D21 0.90854 0.00000 0.00000 0.00028 0.00028 0.90882 D22 0.92826 0.00000 0.00000 0.00028 0.00028 0.92854 D23 -1.04997 0.00000 0.00000 0.00026 0.00026 -1.04971 D24 3.05417 0.00000 0.00000 0.00028 0.00028 3.05445 D25 2.92151 0.00000 0.00000 0.00028 0.00028 2.92179 D26 0.94328 0.00000 0.00000 0.00026 0.00026 0.94354 D27 -1.23577 0.00000 0.00000 0.00028 0.00028 -1.23549 D28 1.91869 0.00000 0.00000 0.00002 0.00002 1.91871 D29 -1.04070 0.00000 0.00000 0.00001 0.00001 -1.04069 D30 -2.73954 0.00000 0.00000 0.00001 0.00001 -2.73953 D31 0.58426 0.00000 0.00000 -0.00001 -0.00001 0.58425 D32 -0.01227 0.00000 0.00000 0.00008 0.00008 -0.01219 D33 -2.97166 0.00000 0.00000 0.00006 0.00006 -2.97159 D34 2.96261 0.00000 0.00000 0.00001 0.00001 2.96261 D35 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 -2.96263 0.00000 0.00000 0.00002 0.00002 -2.96261 D38 1.04073 0.00000 0.00000 -0.00004 -0.00004 1.04069 D39 2.97158 0.00000 0.00000 0.00001 0.00001 2.97159 D40 -0.58406 0.00000 0.00000 -0.00019 -0.00019 -0.58425 D41 -1.91869 0.00000 0.00000 -0.00002 -0.00002 -1.91871 D42 0.01216 0.00000 0.00000 0.00003 0.00003 0.01219 D43 2.73970 0.00000 0.00000 -0.00017 -0.00017 2.73953 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000554 0.001800 YES RMS Displacement 0.000176 0.001200 YES Predicted change in Energy=-5.682460D-09 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) 1.3818 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1148 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0828 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0833 -DE/DX = 0.0 ! ! R7 R(4,7) 2.1146 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0855 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0819 -DE/DX = 0.0 ! ! R10 R(7,10) 1.3798 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0897 -DE/DX = 0.0 ! ! R12 R(10,12) 1.4111 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0897 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3798 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0819 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2059 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.6503 -DE/DX = 0.0 ! ! A3 A(2,1,14) 90.0747 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.9038 -DE/DX = 0.0 ! ! A5 A(3,1,14) 89.6037 -DE/DX = 0.0 ! ! A6 A(4,1,14) 109.8844 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.8991 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.6505 -DE/DX = 0.0 ! ! A9 A(1,4,7) 109.8902 -DE/DX = 0.0 ! ! A10 A(5,4,6) 114.2044 -DE/DX = 0.0 ! ! A11 A(5,4,7) 89.6163 -DE/DX = 0.0 ! ! A12 A(6,4,7) 90.0708 -DE/DX = 0.0 ! ! A13 A(4,7,8) 87.3952 -DE/DX = 0.0 ! ! A14 A(4,7,9) 102.0632 -DE/DX = 0.0 ! ! A15 A(4,7,10) 99.9298 -DE/DX = 0.0 ! ! A16 A(8,7,9) 113.3658 -DE/DX = 0.0 ! ! A17 A(8,7,10) 121.7655 -DE/DX = 0.0 ! ! A18 A(9,7,10) 120.9577 -DE/DX = 0.0 ! ! A19 A(7,10,11) 120.1414 -DE/DX = 0.0 ! ! A20 A(7,10,12) 120.7122 -DE/DX = 0.0 ! ! A21 A(11,10,12) 118.3422 -DE/DX = 0.0 ! ! A22 A(10,12,13) 118.3418 -DE/DX = 0.0 ! ! A23 A(10,12,14) 120.7125 -DE/DX = 0.0 ! ! A24 A(13,12,14) 120.1418 -DE/DX = 0.0 ! ! A25 A(1,14,12) 99.9168 -DE/DX = 0.0 ! ! A26 A(1,14,15) 102.0644 -DE/DX = 0.0 ! ! A27 A(1,14,16) 87.3944 -DE/DX = 0.0 ! ! A28 A(12,14,15) 120.9612 -DE/DX = 0.0 ! ! A29 A(12,14,16) 121.7651 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.3679 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 155.5317 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0202 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -102.4498 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 0.0033 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -155.5082 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) 102.0218 -DE/DX = 0.0 ! ! D7 D(14,1,4,5) -101.9975 -DE/DX = 0.0 ! ! D8 D(14,1,4,6) 102.491 -DE/DX = 0.0 ! ! D9 D(14,1,4,7) 0.021 -DE/DX = 0.0 ! ! D10 D(2,1,14,12) 70.769 -DE/DX = 0.0 ! ! D11 D(2,1,14,15) -54.0805 -DE/DX = 0.0 ! ! D12 D(2,1,14,16) -167.4267 -DE/DX = 0.0 ! ! D13 D(3,1,14,12) -175.025 -DE/DX = 0.0 ! ! D14 D(3,1,14,15) 60.1255 -DE/DX = 0.0 ! ! D15 D(3,1,14,16) -53.2207 -DE/DX = 0.0 ! ! D16 D(4,1,14,12) -52.0911 -DE/DX = 0.0 ! ! D17 D(4,1,14,15) -176.9406 -DE/DX = 0.0 ! ! D18 D(4,1,14,16) 69.7132 -DE/DX = 0.0 ! ! D19 D(1,4,7,8) -69.75 -DE/DX = 0.0 ! ! D20 D(1,4,7,9) 176.9058 -DE/DX = 0.0 ! ! D21 D(1,4,7,10) 52.0555 -DE/DX = 0.0 ! ! D22 D(5,4,7,8) 53.1855 -DE/DX = 0.0 ! ! D23 D(5,4,7,9) -60.1587 -DE/DX = 0.0 ! ! D24 D(5,4,7,10) 174.991 -DE/DX = 0.0 ! ! D25 D(6,4,7,8) 167.39 -DE/DX = 0.0 ! ! D26 D(6,4,7,9) 54.0458 -DE/DX = 0.0 ! ! D27 D(6,4,7,10) -70.8045 -DE/DX = 0.0 ! ! D28 D(4,7,10,11) 109.933 -DE/DX = 0.0 ! ! D29 D(4,7,10,12) -59.6276 -DE/DX = 0.0 ! ! D30 D(8,7,10,11) -156.9639 -DE/DX = 0.0 ! ! D31 D(8,7,10,12) 33.4755 -DE/DX = 0.0 ! ! D32 D(9,7,10,11) -0.7029 -DE/DX = 0.0 ! ! D33 D(9,7,10,12) -170.2635 -DE/DX = 0.0 ! ! D34 D(7,10,12,13) 169.7448 -DE/DX = 0.0 ! ! D35 D(7,10,12,14) -0.0018 -DE/DX = 0.0 ! ! D36 D(11,10,12,13) 0.0003 -DE/DX = 0.0 ! ! D37 D(11,10,12,14) -169.7464 -DE/DX = 0.0 ! ! D38 D(10,12,14,1) 59.6296 -DE/DX = 0.0 ! ! D39 D(10,12,14,15) 170.2591 -DE/DX = 0.0 ! ! D40 D(10,12,14,16) -33.4642 -DE/DX = 0.0 ! ! D41 D(13,12,14,1) -109.9331 -DE/DX = 0.0 ! ! D42 D(13,12,14,15) 0.6965 -DE/DX = 0.0 ! ! D43 D(13,12,14,16) 156.9731 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.455915 -0.691898 -0.254195 2 1 0 -1.291639 -1.243830 -1.171789 3 1 0 -1.983023 -1.248603 0.510444 4 6 0 -1.456971 0.689854 -0.253866 5 1 0 -1.984915 1.245317 0.511113 6 1 0 -1.293863 1.242475 -1.171251 7 6 0 0.378533 1.410491 0.509670 8 1 0 0.063307 1.040287 1.480235 9 1 0 0.264075 2.480825 0.400828 10 6 0 1.259667 0.706448 -0.285117 11 1 0 1.845431 1.224169 -1.044209 12 6 0 1.260744 -0.704663 -0.285059 13 1 0 1.847305 -1.221546 -1.044111 14 6 0 0.380724 -1.409985 0.509802 15 1 0 0.267807 -2.480482 0.401048 16 1 0 0.064824 -1.040095 1.480276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083326 0.000000 3 H 1.082791 1.818775 0.000000 4 C 1.381752 2.146870 2.149073 0.000000 5 H 2.149032 3.083609 2.493921 1.082800 0.000000 6 H 2.146870 2.486306 3.083587 1.083323 1.818766 7 C 2.892876 3.558398 3.556364 2.114564 2.369213 8 H 2.883877 3.753172 3.219779 2.332628 2.275181 9 H 3.667914 4.332023 4.355468 2.568696 2.568384 10 C 3.054622 3.331506 3.869132 2.716868 3.384032 11 H 3.897989 3.993558 4.815455 3.437440 4.134129 12 C 2.716864 2.755295 3.383891 3.054771 3.869188 13 H 3.437406 3.141619 4.133858 3.898227 4.815604 14 C 2.114848 2.377426 2.369250 2.893032 3.556245 15 H 2.568967 2.536729 2.568215 3.668079 4.355278 16 H 2.332869 2.985791 2.275462 2.883718 3.219288 6 7 8 9 10 6 H 0.000000 7 C 2.377106 0.000000 8 H 2.985493 1.085548 0.000000 9 H 2.536161 1.081925 1.811236 0.000000 10 C 2.755553 1.379768 2.158516 2.147123 0.000000 11 H 3.141917 2.145005 3.095577 2.483546 1.089667 12 C 3.332071 2.425648 2.755897 3.407510 1.411111 13 H 3.994309 3.391039 3.830256 4.278086 2.153730 14 C 3.558894 2.820477 2.654492 3.894083 2.425639 15 H 4.332591 3.894063 3.688127 4.961308 3.407511 16 H 3.753232 2.654404 2.080383 3.688060 2.755844 11 12 13 14 15 11 H 0.000000 12 C 2.153732 0.000000 13 H 2.445716 1.089670 0.000000 14 C 3.391030 1.379753 2.144998 0.000000 15 H 4.278096 2.147138 2.483590 1.081916 0.000000 16 H 3.830206 2.158506 3.095592 1.085556 1.811256 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 -1.455915 -0.691898 -0.254195 2 1 0 -1.291639 -1.243830 -1.171789 3 1 0 -1.983023 -1.248602 0.510444 4 6 0 -1.456971 0.689854 -0.253866 5 1 0 -1.984915 1.245318 0.511113 6 1 0 -1.293863 1.242475 -1.171251 7 6 0 0.378533 1.410491 0.509670 8 1 0 0.063307 1.040287 1.480235 9 1 0 0.264076 2.480825 0.400828 10 6 0 1.259667 0.706448 -0.285117 11 1 0 1.845431 1.224168 -1.044209 12 6 0 1.260744 -0.704663 -0.285059 13 1 0 1.847305 -1.221547 -1.044111 14 6 0 0.380724 -1.409985 0.509802 15 1 0 0.267806 -2.480482 0.401048 16 1 0 0.064824 -1.040095 1.480276 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991903 3.8662922 2.4557200 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -948.6971 -3.1518 -1.7418 -0.2109 -0.0062 1.6809 Low frequencies --- 3.4232 145.0243 200.5375 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5135995 4.9022949 3.6313903 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 -- -948.6971 145.0243 200.5375 Red. masses -- 6.8314 2.0453 4.7275 Frc consts -- 3.6225 0.0253 0.1120 IR Inten -- 15.7355 0.5774 2.1969 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.14 0.12 -0.07 0.04 0.16 -0.02 0.21 -0.09 2 1 -0.19 0.05 -0.08 -0.20 -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 -0.30 -0.17 0.30 0.09 7 6 -0.33 -0.09 -0.09 -0.07 -0.05 0.05 -0.24 -0.15 -0.10 8 1 0.25 0.07 0.17 -0.10 -0.12 0.02 -0.03 -0.10 -0.01 9 1 -0.10 -0.06 -0.07 -0.06 -0.04 0.14 -0.26 -0.14 -0.10 10 6 0.03 -0.11 -0.04 -0.01 0.02 0.05 -0.12 -0.08 -0.06 11 1 0.10 0.05 0.13 0.00 0.08 0.10 -0.22 -0.04 -0.12 12 6 0.03 0.11 -0.04 0.01 0.02 -0.05 0.12 -0.08 0.06 13 1 0.10 -0.05 0.13 0.00 0.08 -0.10 0.22 -0.04 0.12 14 6 -0.33 0.09 -0.09 0.07 -0.05 -0.05 0.24 -0.15 0.10 15 1 -0.10 0.06 -0.07 0.06 -0.04 -0.14 0.26 -0.14 0.10 16 1 0.25 -0.07 0.17 0.10 -0.12 -0.02 0.03 -0.10 0.01 4 5 6 A A A Frequencies -- 272.3187 355.0761 406.8701 Red. masses -- 2.6565 2.7484 2.0296 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4121 0.6346 1.2559 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 -0.03 0.07 -0.16 0.02 0.22 -0.01 0.05 0.01 0.06 8 1 -0.13 0.22 -0.14 0.02 0.47 0.07 0.29 -0.02 0.13 9 1 -0.03 0.06 -0.35 0.09 0.21 -0.26 -0.06 0.00 0.09 10 6 0.14 0.00 0.09 -0.13 0.00 0.04 -0.11 0.03 -0.12 11 1 0.33 -0.04 0.21 -0.19 -0.11 -0.10 -0.39 -0.01 -0.36 12 6 0.14 0.00 0.09 -0.13 0.00 0.04 0.11 0.03 0.12 13 1 0.33 0.04 0.21 -0.19 0.11 -0.10 0.39 -0.01 0.36 14 6 -0.03 -0.07 -0.16 0.02 -0.22 -0.01 -0.05 0.01 -0.06 15 1 -0.03 -0.06 -0.35 0.09 -0.21 -0.26 0.06 0.00 -0.09 16 1 -0.12 -0.22 -0.14 0.02 -0.47 0.07 -0.29 -0.02 -0.13 7 8 9 A A A Frequencies -- 467.4628 592.4213 662.0149 Red. masses -- 3.6318 2.3566 1.0869 Frc consts -- 0.4676 0.4873 0.2807 IR Inten -- 3.5585 3.2337 5.9966 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 0.09 -0.02 0.08 0.03 -0.09 -0.07 0.01 0.01 -0.01 8 1 0.01 -0.13 0.00 0.10 -0.48 -0.17 -0.02 0.02 -0.02 9 1 0.09 -0.02 0.17 -0.14 -0.08 0.30 0.02 0.01 -0.02 10 6 -0.08 -0.04 -0.07 0.12 0.13 -0.13 0.00 0.00 -0.02 11 1 -0.25 -0.07 -0.22 0.22 0.05 -0.08 0.03 0.00 0.01 12 6 0.08 -0.04 0.07 -0.12 0.13 0.13 0.00 0.00 -0.02 13 1 0.25 -0.07 0.22 -0.22 0.04 0.08 0.03 0.00 0.01 14 6 -0.09 -0.02 -0.08 -0.03 -0.09 0.07 0.01 -0.01 -0.01 15 1 -0.09 -0.02 -0.17 0.14 -0.08 -0.30 0.02 -0.01 -0.02 16 1 -0.01 -0.13 0.00 -0.10 -0.48 0.17 -0.02 -0.02 -0.02 10 11 12 A A A Frequencies -- 712.9522 796.7949 863.1564 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7717 0.0022 9.0544 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 0.02 0.01 0.01 -0.01 0.00 0.03 2 1 -0.01 -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 -0.01 0.04 -0.02 0.02 -0.03 0.03 0.00 0.00 0.00 8 1 -0.29 -0.16 -0.18 0.36 0.14 0.20 0.02 -0.01 0.01 9 1 0.32 0.10 0.31 -0.40 -0.11 -0.33 0.00 0.00 0.00 10 6 -0.05 0.01 -0.03 0.07 0.02 0.03 -0.01 0.00 0.00 11 1 0.28 0.02 0.24 -0.05 0.01 -0.06 0.03 0.00 0.03 12 6 -0.05 -0.01 -0.03 -0.07 0.02 -0.03 -0.01 0.00 0.00 13 1 0.28 -0.02 0.24 0.05 0.01 0.06 0.03 0.00 0.03 14 6 0.00 -0.04 -0.02 -0.02 -0.03 -0.03 0.00 0.00 0.00 15 1 0.32 -0.10 0.31 0.40 -0.11 0.33 0.00 0.00 0.00 16 1 -0.29 0.16 -0.18 -0.36 0.14 -0.20 0.02 0.01 0.01 13 14 15 A A A Frequencies -- 897.9863 924.2076 927.0388 Red. masses -- 1.2697 1.1337 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.8985 26.7792 0.8798 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 0.23 0.01 0.07 -0.09 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 -0.03 0.01 -0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 8 1 -0.27 -0.26 -0.21 -0.27 0.11 -0.05 0.05 -0.01 0.02 9 1 -0.32 -0.02 0.06 0.45 0.03 0.03 -0.01 0.00 0.02 10 6 0.01 0.04 0.04 0.04 -0.02 0.04 -0.01 0.00 0.01 11 1 -0.20 -0.06 -0.19 -0.33 -0.02 -0.27 0.00 0.02 0.03 12 6 0.01 -0.04 0.04 0.04 0.02 0.04 0.01 0.00 -0.01 13 1 -0.20 0.06 -0.19 -0.34 0.02 -0.27 0.00 0.02 -0.03 14 6 -0.03 -0.01 -0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 15 1 -0.32 0.02 0.06 0.45 -0.03 0.03 0.01 0.00 -0.02 16 1 -0.27 0.26 -0.21 -0.27 -0.11 -0.05 -0.04 -0.01 -0.02 16 17 18 A A A Frequencies -- 954.6903 973.5371 1035.6123 Red. masses -- 1.3242 1.4213 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4558 2.0763 0.7643 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 -0.20 -0.02 -0.07 -0.04 0.01 0.00 0.29 0.10 0.10 7 6 -0.01 0.10 -0.03 -0.02 -0.02 -0.02 0.03 -0.03 0.02 8 1 0.31 -0.23 -0.01 -0.20 0.00 -0.07 -0.39 -0.02 -0.12 9 1 -0.04 0.11 0.42 0.17 0.01 0.05 -0.19 -0.08 -0.27 10 6 0.04 0.02 0.03 0.10 0.02 0.08 -0.01 0.02 -0.02 11 1 -0.10 -0.11 -0.17 -0.48 -0.03 -0.42 -0.03 0.07 0.00 12 6 0.04 -0.02 0.03 -0.10 0.02 -0.08 0.01 0.02 0.02 13 1 -0.10 0.11 -0.17 0.48 -0.03 0.42 0.03 0.07 0.00 14 6 -0.01 -0.10 -0.03 0.02 -0.02 0.02 -0.03 -0.03 -0.02 15 1 -0.04 -0.11 0.42 -0.17 0.01 -0.05 0.19 -0.08 0.27 16 1 0.31 0.23 -0.01 0.20 0.00 0.07 0.39 -0.02 0.12 19 20 21 A A A Frequencies -- 1047.8411 1092.2924 1092.6775 Red. masses -- 1.4825 1.2139 1.3308 Frc consts -- 0.9590 0.8533 0.9361 IR Inten -- 10.1489 110.8728 2.5949 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 0.39 -0.08 0.11 0.32 0.00 0.06 3 1 0.13 -0.02 0.08 0.32 -0.08 0.17 0.24 -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 -0.29 -0.10 -0.14 6 1 -0.20 -0.04 -0.05 0.34 0.08 0.10 -0.37 -0.02 -0.08 7 6 0.01 -0.10 0.04 -0.05 -0.02 -0.05 0.07 0.04 0.04 8 1 -0.15 0.31 0.10 0.31 0.04 0.10 -0.35 -0.14 -0.16 9 1 0.39 -0.05 -0.28 0.23 0.04 0.14 -0.34 -0.03 -0.11 10 6 0.01 0.06 -0.07 0.00 -0.02 0.02 -0.01 -0.02 -0.01 11 1 0.04 0.20 0.06 0.00 -0.06 -0.01 0.00 -0.07 -0.04 12 6 -0.01 0.06 0.07 0.00 0.01 0.03 0.01 -0.02 0.00 13 1 -0.04 0.20 -0.06 0.00 0.05 0.00 0.00 -0.08 0.04 14 6 -0.01 -0.10 -0.04 -0.06 0.02 -0.05 -0.06 0.03 -0.03 15 1 -0.39 -0.05 0.28 0.28 -0.04 0.16 0.30 -0.03 0.08 16 1 0.15 0.31 -0.10 0.35 -0.06 0.12 0.30 -0.13 0.14 22 23 24 A A A Frequencies -- 1132.4168 1176.4486 1247.8521 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0593 1.0596 IR Inten -- 0.3247 3.2351 0.8774 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 -0.01 0.00 0.00 -0.03 0.04 0.02 0.05 0.00 -0.05 8 1 0.07 0.04 0.04 -0.04 0.17 0.05 0.12 -0.20 -0.10 9 1 0.03 0.00 0.02 -0.04 0.06 0.14 0.03 -0.01 -0.08 10 6 0.00 0.00 0.00 0.06 0.07 -0.04 -0.01 -0.03 0.02 11 1 0.01 0.01 0.01 -0.20 0.60 0.13 -0.26 0.55 0.21 12 6 0.00 0.00 0.00 0.06 -0.07 -0.04 0.01 -0.03 -0.02 13 1 -0.01 0.01 -0.01 -0.20 -0.60 0.13 0.26 0.55 -0.21 14 6 0.01 0.00 0.00 -0.03 -0.04 0.02 -0.05 0.00 0.05 15 1 -0.03 0.00 -0.02 -0.04 -0.06 0.14 -0.03 -0.01 0.08 16 1 -0.07 0.04 -0.04 -0.04 -0.17 0.05 -0.12 -0.20 0.10 25 26 27 A A A Frequencies -- 1298.0804 1306.1331 1324.1597 Red. masses -- 1.1635 1.0427 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1921 0.3234 23.8830 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 0.29 4 6 -0.01 0.00 0.00 0.00 -0.04 0.00 0.01 -0.07 0.00 5 1 0.03 0.00 0.02 -0.08 -0.43 0.23 0.07 0.39 -0.28 6 1 0.02 -0.01 0.00 0.11 -0.44 -0.22 -0.15 0.41 0.26 7 6 -0.02 -0.01 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 8 1 -0.19 0.42 0.12 0.04 0.02 0.01 0.01 0.02 0.01 9 1 -0.16 0.01 0.30 0.04 0.00 0.02 -0.01 0.00 0.02 10 6 0.04 0.04 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 11 1 0.18 -0.29 -0.16 0.00 0.01 0.01 0.00 -0.01 0.00 12 6 0.04 -0.04 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 13 1 0.18 0.30 -0.16 0.00 -0.01 0.01 0.00 -0.01 0.00 14 6 -0.02 0.01 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 15 1 -0.16 -0.01 0.30 0.04 0.00 0.02 0.01 0.00 -0.02 16 1 -0.19 -0.42 0.12 0.04 -0.02 0.01 -0.01 0.02 -0.01 28 29 30 A A A Frequencies -- 1328.2340 1388.7149 1443.9880 Red. masses -- 1.1035 2.1701 3.9010 Frc consts -- 1.1470 2.4657 4.7924 IR Inten -- 9.6743 15.5367 1.3758 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 -0.03 0.02 0.03 -0.10 0.07 0.12 -0.03 -0.08 -0.06 8 1 0.15 -0.44 -0.09 0.01 -0.32 -0.01 0.25 0.08 0.09 9 1 0.26 0.01 -0.42 0.25 0.06 -0.41 0.24 -0.02 -0.05 10 6 -0.02 0.03 0.03 0.07 0.12 -0.07 -0.05 0.21 0.04 11 1 0.06 -0.17 -0.05 0.15 -0.18 -0.18 0.09 -0.03 0.01 12 6 0.02 0.03 -0.03 0.07 -0.12 -0.06 -0.05 -0.21 0.04 13 1 -0.06 -0.17 0.05 0.15 0.18 -0.18 0.09 0.03 0.01 14 6 0.03 0.02 -0.03 -0.10 -0.07 0.12 -0.03 0.08 -0.06 15 1 -0.26 0.00 0.42 0.25 -0.06 -0.41 0.24 0.02 -0.05 16 1 -0.15 -0.44 0.09 0.01 0.32 -0.01 0.25 -0.08 0.09 31 32 33 A A A Frequencies -- 1605.9177 1609.7531 2704.6865 Red. masses -- 8.9514 7.0486 1.0872 Frc consts -- 13.6016 10.7615 4.6859 IR Inten -- 1.6008 0.1672 0.7434 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 -0.02 0.06 0.26 -0.39 7 6 -0.12 0.15 0.13 0.20 -0.18 -0.20 0.00 0.01 -0.01 8 1 -0.11 -0.14 0.02 0.09 0.16 -0.09 -0.05 -0.05 0.14 9 1 -0.05 0.09 0.04 -0.02 -0.16 0.09 0.01 -0.08 0.00 10 6 0.14 -0.35 -0.12 -0.25 0.21 0.23 0.00 0.00 0.00 11 1 -0.01 -0.03 -0.07 0.08 -0.37 0.00 0.02 0.02 -0.03 12 6 0.14 0.35 -0.12 0.25 0.21 -0.23 0.00 0.00 0.00 13 1 -0.01 0.03 -0.07 -0.08 -0.37 0.00 -0.02 0.02 0.03 14 6 -0.12 -0.15 0.13 -0.20 -0.19 0.20 0.00 0.01 0.01 15 1 -0.05 -0.09 0.05 0.02 -0.16 -0.09 -0.01 -0.08 0.00 16 1 -0.11 0.13 0.01 -0.09 0.16 0.09 0.05 -0.05 -0.14 34 35 36 A A A Frequencies -- 2708.7194 2711.7592 2735.8121 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8809 IR Inten -- 26.4351 10.0195 86.9595 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 0.02 -0.07 -0.10 -0.06 0.27 0.39 3 1 -0.03 -0.03 0.04 0.06 0.07 -0.09 -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 -0.02 0.02 -0.01 -0.07 0.10 -0.06 -0.27 0.39 7 6 -0.01 -0.04 0.04 0.01 0.04 -0.04 0.00 0.00 0.00 8 1 0.18 0.16 -0.53 -0.17 -0.16 0.49 -0.01 -0.01 0.03 9 1 -0.05 0.35 -0.01 0.05 -0.37 0.01 0.01 -0.06 0.00 10 6 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 11 1 -0.09 -0.08 0.11 0.11 0.10 -0.14 0.02 0.02 -0.02 12 6 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 13 1 -0.09 0.08 0.11 -0.11 0.10 0.14 0.02 -0.02 -0.02 14 6 -0.01 0.04 0.04 -0.01 0.04 0.04 0.00 0.00 0.00 15 1 -0.05 -0.36 -0.01 -0.05 -0.37 -0.01 0.01 0.06 0.00 16 1 0.18 -0.16 -0.53 0.17 -0.16 -0.49 -0.01 0.01 0.03 37 38 39 A A A Frequencies -- 2752.0802 2758.4436 2762.6019 Red. masses -- 1.0730 1.0530 1.0516 Frc consts -- 4.7882 4.7205 4.7288 IR Inten -- 65.9104 90.8124 28.1643 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 -0.19 -0.28 -0.11 0.12 0.16 6 1 -0.01 -0.02 0.04 -0.07 -0.21 0.36 0.04 0.13 -0.21 7 6 0.00 0.02 -0.01 0.00 -0.02 0.00 -0.01 0.03 0.02 8 1 -0.04 -0.03 0.11 -0.02 -0.04 0.07 0.10 0.13 -0.32 9 1 0.02 -0.16 0.01 -0.04 0.28 -0.03 0.06 -0.50 0.05 10 6 0.03 0.03 -0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 11 1 -0.37 -0.32 0.47 0.16 0.14 -0.20 0.02 0.01 -0.02 12 6 -0.03 0.03 0.03 -0.01 0.01 0.02 0.00 0.00 0.00 13 1 0.37 -0.32 -0.47 0.16 -0.14 -0.20 -0.02 0.01 0.02 14 6 0.00 0.02 0.01 0.00 0.02 0.00 0.01 0.03 -0.02 15 1 -0.02 -0.16 -0.01 -0.04 -0.28 -0.03 -0.06 -0.50 -0.05 16 1 0.04 -0.03 -0.11 -0.02 0.04 0.07 -0.10 0.13 0.32 40 41 42 A A A Frequencies -- 2763.7542 2771.6789 2774.1474 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8180 4.7522 4.7722 IR Inten -- 118.0354 24.7863 140.8882 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 -0.16 0.04 -0.12 -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 0.01 0.01 -0.02 0.00 0.01 -0.04 0.00 5 1 -0.07 0.07 0.11 -0.12 0.13 0.18 -0.21 0.22 0.31 6 1 0.03 0.10 -0.17 0.04 0.12 -0.20 0.07 0.22 -0.37 7 6 -0.01 0.00 0.02 0.01 -0.03 -0.02 0.01 -0.01 -0.01 8 1 0.07 0.07 -0.20 -0.09 -0.12 0.29 -0.06 -0.07 0.19 9 1 0.01 -0.10 0.01 -0.06 0.51 -0.05 -0.03 0.26 -0.03 10 6 -0.03 -0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 0.34 0.29 -0.42 0.04 0.03 -0.04 -0.04 -0.03 0.05 12 6 -0.03 0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.34 -0.29 -0.42 0.04 -0.03 -0.04 0.04 -0.03 -0.05 14 6 -0.01 0.00 0.02 0.01 0.03 -0.02 -0.01 -0.01 0.01 15 1 0.01 0.10 0.01 -0.06 -0.51 -0.05 0.03 0.26 0.03 16 1 0.07 -0.07 -0.20 -0.09 0.12 0.29 0.06 -0.07 -0.19 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.24395 466.78862 734.91326 X 0.99964 -0.00032 -0.02686 Y 0.00032 1.00000 -0.00002 Z 0.02686 0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11786 Rotational constants (GHZ): 4.39919 3.86629 2.45572 1 imaginary frequencies ignored. Zero-point vibrational energy 339296.2 (Joules/Mol) 81.09374 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.66 288.53 391.81 510.87 585.39 (Kelvin) 672.57 852.36 952.49 1025.78 1146.41 1241.89 1292.00 1329.73 1333.80 1373.58 1400.70 1490.01 1507.61 1571.56 1572.12 1629.29 1692.65 1795.38 1867.65 1879.23 1905.17 1911.03 1998.05 2077.57 2310.55 2316.07 3891.44 3897.24 3901.61 3936.22 3959.62 3968.78 3974.76 3976.42 3987.82 3991.37 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099766 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= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.509 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.934 Vibration 1 0.616 1.908 2.737 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.581 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 0.129034D-45 -45.889295 -105.664007 Total V=0 0.357072D+14 13.552756 31.206374 Vib (Bot) 0.328747D-58 -58.483138 -134.662402 Vib (Bot) 1 0.140015D+01 0.146174 0.336578 Vib (Bot) 2 0.994100D+00 -0.002570 -0.005918 Vib (Bot) 3 0.708847D+00 -0.149447 -0.344115 Vib (Bot) 4 0.517886D+00 -0.285766 -0.658001 Vib (Bot) 5 0.435853D+00 -0.360660 -0.830450 Vib (Bot) 6 0.361600D+00 -0.441772 -1.017218 Vib (Bot) 7 0.254013D+00 -0.595145 -1.370372 Vib (V=0) 0.909731D+01 0.958913 2.207979 Vib (V=0) 1 0.198675D+01 0.298143 0.686499 Vib (V=0) 2 0.161276D+01 0.207570 0.477947 Vib (V=0) 3 0.136745D+01 0.135910 0.312945 Vib (V=0) 4 0.121986D+01 0.086312 0.198740 Vib (V=0) 5 0.116330D+01 0.065692 0.151261 Vib (V=0) 6 0.111705D+01 0.048074 0.110694 Vib (V=0) 7 0.106082D+01 0.025643 0.059045 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134291D+06 5.128046 11.807762 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004176 -0.000005413 0.000003246 2 1 -0.000003413 -0.000001474 -0.000001093 3 1 -0.000002024 0.000000298 0.000000132 4 6 -0.000008586 0.000001032 -0.000001439 5 1 -0.000003307 0.000001558 -0.000000931 6 1 -0.000000694 0.000001471 -0.000005974 7 6 0.000003620 0.000007109 -0.000000204 8 1 0.000003075 -0.000001511 0.000009348 9 1 0.000000428 0.000000585 0.000000030 10 6 0.000003178 -0.000003439 -0.000002357 11 1 0.000000447 -0.000000064 0.000000509 12 6 0.000007433 0.000003174 -0.000002466 13 1 0.000000403 0.000000004 0.000000791 14 6 -0.000007187 0.000000601 -0.000002415 15 1 0.000001488 -0.000000621 0.000000069 16 1 0.000000963 -0.000003310 0.000002752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009348 RMS 0.000003383 1|1| IMPERIAL COLLEGE-CHWS-282|Freq|RPM6|ZDO|C6H10|JA1915|07-Nov-2017| 0||# opt=(calcall,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||Title Card Required||0,1|C,-1.455915,-0.6 91898,-0.254195|H,-1.291639,-1.24383,-1.171789|H,-1.983023,-1.248603,0 .510444|C,-1.456971,0.689854,-0.253866|H,-1.984915,1.245317,0.511113|H ,-1.293863,1.242475,-1.171251|C,0.378533,1.410491,0.50967|H,0.063307,1 .040287,1.480235|H,0.264075,2.480825,0.400828|C,1.259667,0.706448,-0.2 85117|H,1.845431,1.224169,-1.044209|C,1.260744,-0.704663,-0.285059|H,1 .847305,-1.221546,-1.044111|C,0.380724,-1.409985,0.509802|H,0.267807,- 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IF YOU WANT TIME, YOU MUST MAKE IT. -- CHARLES BIXTON Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 07 09:16:44 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\Year 3 Computational\Transition States\Excercise 1\Jmol transition state 1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.455915,-0.691898,-0.254195 H,0,-1.291639,-1.24383,-1.171789 H,0,-1.983023,-1.248603,0.510444 C,0,-1.456971,0.689854,-0.253866 H,0,-1.984915,1.245317,0.511113 H,0,-1.293863,1.242475,-1.171251 C,0,0.378533,1.410491,0.50967 H,0,0.063307,1.040287,1.480235 H,0,0.264075,2.480825,0.400828 C,0,1.259667,0.706448,-0.285117 H,0,1.845431,1.224169,-1.044209 C,0,1.260744,-0.704663,-0.285059 H,0,1.847305,-1.221546,-1.044111 C,0,0.380724,-1.409985,0.509802 H,0,0.267807,-2.480482,0.401048 H,0,0.064824,-1.040095,1.480276 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) 1.3818 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1148 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0828 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0833 calculate D2E/DX2 analytically ! ! R7 R(4,7) 2.1146 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0855 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0819 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.3798 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0897 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.4111 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0897 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3798 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0819 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0856 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.2059 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.6503 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 90.0747 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.9038 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 89.6037 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 109.8844 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.8991 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.6505 calculate D2E/DX2 analytically ! ! A9 A(1,4,7) 109.8902 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 114.2044 calculate D2E/DX2 analytically ! ! A11 A(5,4,7) 89.6163 calculate D2E/DX2 analytically ! ! A12 A(6,4,7) 90.0708 calculate D2E/DX2 analytically ! ! A13 A(4,7,8) 87.3952 calculate D2E/DX2 analytically ! ! A14 A(4,7,9) 102.0632 calculate D2E/DX2 analytically ! ! A15 A(4,7,10) 99.9298 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 113.3658 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 121.7655 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 120.9577 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 120.1414 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 120.7122 calculate D2E/DX2 analytically ! ! A21 A(11,10,12) 118.3422 calculate D2E/DX2 analytically ! ! A22 A(10,12,13) 118.3418 calculate D2E/DX2 analytically ! ! A23 A(10,12,14) 120.7125 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 120.1418 calculate D2E/DX2 analytically ! ! A25 A(1,14,12) 99.9168 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 102.0644 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 87.3944 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 120.9612 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 121.7651 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.3679 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 155.5317 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0202 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,7) -102.4498 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 0.0033 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -155.5082 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,7) 102.0218 calculate D2E/DX2 analytically ! ! D7 D(14,1,4,5) -101.9975 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,6) 102.491 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,7) 0.021 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,12) 70.769 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,15) -54.0805 calculate D2E/DX2 analytically ! ! D12 D(2,1,14,16) -167.4267 calculate D2E/DX2 analytically ! ! D13 D(3,1,14,12) -175.025 calculate D2E/DX2 analytically ! ! D14 D(3,1,14,15) 60.1255 calculate D2E/DX2 analytically ! ! D15 D(3,1,14,16) -53.2207 calculate D2E/DX2 analytically ! ! D16 D(4,1,14,12) -52.0911 calculate D2E/DX2 analytically ! ! D17 D(4,1,14,15) -176.9406 calculate D2E/DX2 analytically ! ! D18 D(4,1,14,16) 69.7132 calculate D2E/DX2 analytically ! ! D19 D(1,4,7,8) -69.75 calculate D2E/DX2 analytically ! ! D20 D(1,4,7,9) 176.9058 calculate D2E/DX2 analytically ! ! D21 D(1,4,7,10) 52.0555 calculate D2E/DX2 analytically ! ! D22 D(5,4,7,8) 53.1855 calculate D2E/DX2 analytically ! ! D23 D(5,4,7,9) -60.1587 calculate D2E/DX2 analytically ! ! D24 D(5,4,7,10) 174.991 calculate D2E/DX2 analytically ! ! D25 D(6,4,7,8) 167.39 calculate D2E/DX2 analytically ! ! D26 D(6,4,7,9) 54.0458 calculate D2E/DX2 analytically ! ! D27 D(6,4,7,10) -70.8045 calculate D2E/DX2 analytically ! ! D28 D(4,7,10,11) 109.933 calculate D2E/DX2 analytically ! ! D29 D(4,7,10,12) -59.6276 calculate D2E/DX2 analytically ! ! D30 D(8,7,10,11) -156.9639 calculate D2E/DX2 analytically ! ! D31 D(8,7,10,12) 33.4755 calculate D2E/DX2 analytically ! ! D32 D(9,7,10,11) -0.7029 calculate D2E/DX2 analytically ! ! D33 D(9,7,10,12) -170.2635 calculate D2E/DX2 analytically ! ! D34 D(7,10,12,13) 169.7448 calculate D2E/DX2 analytically ! ! D35 D(7,10,12,14) -0.0018 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,13) 0.0003 calculate D2E/DX2 analytically ! ! D37 D(11,10,12,14) -169.7464 calculate D2E/DX2 analytically ! ! D38 D(10,12,14,1) 59.6296 calculate D2E/DX2 analytically ! ! D39 D(10,12,14,15) 170.2591 calculate D2E/DX2 analytically ! ! D40 D(10,12,14,16) -33.4642 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,1) -109.9331 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,15) 0.6965 calculate D2E/DX2 analytically ! ! D43 D(13,12,14,16) 156.9731 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 -1.455915 -0.691898 -0.254195 2 1 0 -1.291639 -1.243830 -1.171789 3 1 0 -1.983023 -1.248603 0.510444 4 6 0 -1.456971 0.689854 -0.253866 5 1 0 -1.984915 1.245317 0.511113 6 1 0 -1.293863 1.242475 -1.171251 7 6 0 0.378533 1.410491 0.509670 8 1 0 0.063307 1.040287 1.480235 9 1 0 0.264075 2.480825 0.400828 10 6 0 1.259667 0.706448 -0.285117 11 1 0 1.845431 1.224169 -1.044209 12 6 0 1.260744 -0.704663 -0.285059 13 1 0 1.847305 -1.221546 -1.044111 14 6 0 0.380724 -1.409985 0.509802 15 1 0 0.267807 -2.480482 0.401048 16 1 0 0.064824 -1.040095 1.480276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083326 0.000000 3 H 1.082791 1.818775 0.000000 4 C 1.381752 2.146870 2.149073 0.000000 5 H 2.149032 3.083609 2.493921 1.082800 0.000000 6 H 2.146870 2.486306 3.083587 1.083323 1.818766 7 C 2.892876 3.558398 3.556364 2.114564 2.369213 8 H 2.883877 3.753172 3.219779 2.332628 2.275181 9 H 3.667914 4.332023 4.355468 2.568696 2.568384 10 C 3.054622 3.331506 3.869132 2.716868 3.384032 11 H 3.897989 3.993558 4.815455 3.437440 4.134129 12 C 2.716864 2.755295 3.383891 3.054771 3.869188 13 H 3.437406 3.141619 4.133858 3.898227 4.815604 14 C 2.114848 2.377426 2.369250 2.893032 3.556245 15 H 2.568967 2.536729 2.568215 3.668079 4.355278 16 H 2.332869 2.985791 2.275462 2.883718 3.219288 6 7 8 9 10 6 H 0.000000 7 C 2.377106 0.000000 8 H 2.985493 1.085548 0.000000 9 H 2.536161 1.081925 1.811236 0.000000 10 C 2.755553 1.379768 2.158516 2.147123 0.000000 11 H 3.141917 2.145005 3.095577 2.483546 1.089667 12 C 3.332071 2.425648 2.755897 3.407510 1.411111 13 H 3.994309 3.391039 3.830256 4.278086 2.153730 14 C 3.558894 2.820477 2.654492 3.894083 2.425639 15 H 4.332591 3.894063 3.688127 4.961308 3.407511 16 H 3.753232 2.654404 2.080383 3.688060 2.755844 11 12 13 14 15 11 H 0.000000 12 C 2.153732 0.000000 13 H 2.445716 1.089670 0.000000 14 C 3.391030 1.379753 2.144998 0.000000 15 H 4.278096 2.147138 2.483590 1.081916 0.000000 16 H 3.830206 2.158506 3.095592 1.085556 1.811256 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 -1.455915 -0.691898 -0.254195 2 1 0 -1.291639 -1.243830 -1.171789 3 1 0 -1.983023 -1.248602 0.510444 4 6 0 -1.456971 0.689854 -0.253866 5 1 0 -1.984915 1.245318 0.511113 6 1 0 -1.293863 1.242475 -1.171251 7 6 0 0.378533 1.410491 0.509670 8 1 0 0.063307 1.040287 1.480235 9 1 0 0.264076 2.480825 0.400828 10 6 0 1.259667 0.706448 -0.285117 11 1 0 1.845431 1.224168 -1.044209 12 6 0 1.260744 -0.704663 -0.285059 13 1 0 1.847305 -1.221547 -1.044111 14 6 0 0.380724 -1.409985 0.509802 15 1 0 0.267806 -2.480482 0.401048 16 1 0 0.064824 -1.040095 1.480276 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991903 3.8662922 2.4557200 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.751281068968 -1.307496838328 -0.480358687863 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 -2.440844741935 -2.350497258492 -2.214360049042 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 -3.747371157389 -2.359516516498 0.964599612661 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 -2.753275810707 1.303636025857 -0.479736967965 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 -3.750945058967 2.353309281935 0.965863839444 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 -2.445046037048 2.347938275634 -2.213343376382 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 13 - 16 0.715324487064 2.665441522338 0.963136964634 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 17 - 17 0.119633460333 1.965857533614 2.797239008798 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 18 - 18 0.499030840059 4.688079720073 0.757455392878 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 19 - 22 2.380426021199 1.334992550633 -0.538792799344 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H11 Shell 11 S 6 bf 23 - 23 3.487359862844 2.313343110894 -1.973268789008 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 24 - 27 2.382460429996 -1.331620783100 -0.538683195228 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 28 - 28 3.490899777577 -2.308388439294 -1.973083595847 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 0.719463225547 -2.664485683321 0.963386408483 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 0.506080392992 -4.687431773280 0.757871132628 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 0.122498956750 -1.965494699059 2.797316487569 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 144.0478106085 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: "\\icnas3.cc.ic.ac.uk\ja1915\Year 3 Computational\Transition States\Excercise 1\Jmol transition state 1.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=895192. 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) = 0.112860185366 A.U. after 2 cycles NFock= 1 Conv=0.15D-09 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.26D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.49D-07 Max=1.95D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=4.06D-08 Max=2.78D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.82D-09 Max=9.12D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05767 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05767 -0.95267 -0.92622 -0.80596 -0.75184 1 1 C 1S 0.27704 0.50613 -0.11954 -0.12811 -0.40899 2 1PX 0.04588 -0.04497 -0.03286 0.05743 0.03671 3 1PY 0.06290 0.14401 0.08509 -0.08306 0.27847 4 1PZ 0.01258 -0.00506 -0.01092 0.06219 0.00325 5 2 H 1S 0.11892 0.19659 -0.08214 -0.05948 -0.27195 6 3 H 1S 0.11320 0.21065 -0.07941 -0.01910 -0.28971 7 4 C 1S 0.27707 0.50621 0.11918 -0.12793 0.40900 8 1PX 0.04599 -0.04473 0.03279 0.05732 -0.03719 9 1PY -0.06282 -0.14402 0.08526 0.08324 0.27840 10 1PZ 0.01255 -0.00513 0.01094 0.06222 -0.00314 11 5 H 1S 0.11322 0.21071 0.07925 -0.01899 0.28970 12 6 H 1S 0.11893 0.19666 0.08202 -0.05936 0.27196 13 7 C 1S 0.34938 -0.08917 0.47061 0.36863 -0.04143 14 1PX 0.04153 -0.11787 0.05605 -0.05857 -0.16481 15 1PY -0.09843 0.03973 0.01117 0.08490 0.02294 16 1PZ -0.05784 0.03545 -0.05757 0.12104 0.05067 17 8 H 1S 0.16155 -0.00769 0.17525 0.23629 0.03392 18 9 H 1S 0.12146 -0.01622 0.22681 0.21650 0.00730 19 10 C 1S 0.42076 -0.30395 0.28791 -0.26967 -0.18315 20 1PX -0.08914 -0.01593 -0.08326 -0.15003 -0.01588 21 1PY -0.06857 0.06949 0.20458 0.20380 -0.12121 22 1PZ 0.05901 -0.01160 0.06470 0.17737 -0.00875 23 11 H 1S 0.13871 -0.12359 0.13522 -0.18308 -0.11906 24 12 C 1S 0.42075 -0.30412 -0.28777 -0.26958 0.18326 25 1PX -0.08923 -0.01577 0.08296 -0.14973 0.01617 26 1PY 0.06845 -0.06939 0.20473 -0.20408 -0.12108 27 1PZ 0.05900 -0.01164 -0.06471 0.17740 0.00867 28 13 H 1S 0.13871 -0.12367 -0.13516 -0.18304 0.11916 29 14 C 1S 0.34934 -0.08948 -0.47055 0.36871 0.04127 30 1PX 0.04139 -0.11781 -0.05600 -0.05840 0.16476 31 1PY 0.09849 -0.03991 0.01109 -0.08498 0.02321 32 1PZ -0.05785 0.03550 0.05757 0.12102 -0.05071 33 15 H 1S 0.12144 -0.01637 -0.22679 0.21653 -0.00739 34 16 H 1S 0.16153 -0.00781 -0.17523 0.23630 -0.03401 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61927 -0.58826 -0.53048 -0.51234 1 1 C 1S -0.14379 0.01035 -0.00304 -0.02073 0.02208 2 1PX 0.03172 -0.00552 -0.20021 0.11002 0.11527 3 1PY 0.09372 -0.09570 -0.04492 -0.19067 0.56148 4 1PZ 0.04976 -0.13628 0.42613 -0.22207 -0.02983 5 2 H 1S -0.12477 0.11912 -0.24207 0.19876 -0.17002 6 3 H 1S -0.07764 -0.02115 0.28216 -0.07455 -0.25524 7 4 C 1S 0.14380 0.01034 -0.00306 -0.02076 0.02208 8 1PX -0.03194 -0.00567 -0.20023 0.10971 0.11615 9 1PY 0.09360 0.09575 0.04439 0.19094 -0.56129 10 1PZ -0.04968 -0.13629 0.42619 -0.22196 -0.03000 11 5 H 1S 0.07766 -0.02120 0.28216 -0.07458 -0.25517 12 6 H 1S 0.12472 0.11916 -0.24209 0.19872 -0.17011 13 7 C 1S -0.23981 0.06010 -0.00921 -0.00424 0.02881 14 1PX 0.14997 0.01523 -0.08316 -0.24096 -0.00974 15 1PY -0.11907 0.34623 0.09866 0.04801 0.04886 16 1PZ -0.25302 -0.15539 0.15887 0.30678 0.14790 17 8 H 1S -0.24392 -0.14808 0.10467 0.23683 0.10536 18 9 H 1S -0.18742 0.26313 0.05771 0.03527 0.03377 19 10 C 1S 0.28061 0.00138 0.02506 -0.01990 -0.01977 20 1PX 0.07033 0.12999 0.20769 0.18670 0.14016 21 1PY 0.16666 0.29733 -0.03785 -0.28596 0.05539 22 1PZ -0.11742 -0.23165 -0.13231 -0.16014 -0.07076 23 11 H 1S 0.25961 0.24391 0.13831 0.04724 0.10216 24 12 C 1S -0.28059 0.00137 0.02506 -0.01990 -0.01979 25 1PX -0.07057 0.13043 0.20763 0.18624 0.14039 26 1PY 0.16660 -0.29714 0.03815 0.28624 -0.05520 27 1PZ 0.11740 -0.23162 -0.13235 -0.16013 -0.07094 28 13 H 1S -0.25961 0.24390 0.13833 0.04721 0.10231 29 14 C 1S 0.23980 0.06012 -0.00924 -0.00421 0.02875 30 1PX -0.14982 0.01576 -0.08306 -0.24088 -0.00975 31 1PY -0.11926 -0.34623 -0.09881 -0.04830 -0.04923 32 1PZ 0.25304 -0.15533 0.15877 0.30683 0.14782 33 15 H 1S 0.18742 0.26314 0.05774 0.03525 0.03402 34 16 H 1S 0.24393 -0.14806 0.10459 0.23688 0.10521 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 1 1 C 1S 0.02237 0.01006 0.00109 0.00359 0.00034 2 1PX -0.00027 -0.30321 0.11924 -0.16850 -0.15846 3 1PY -0.00331 -0.03436 -0.00172 0.10852 -0.00119 4 1PZ 0.04548 -0.18954 -0.26983 -0.04911 0.37578 5 2 H 1S -0.02456 0.09165 0.19982 -0.03143 -0.27943 6 3 H 1S 0.03489 0.02503 -0.20545 -0.00875 0.28237 7 4 C 1S -0.02235 0.01004 -0.00109 0.00357 -0.00034 8 1PX 0.00026 -0.30329 -0.11909 -0.16825 0.15863 9 1PY -0.00375 0.03398 -0.00195 -0.10876 -0.00075 10 1PZ -0.04544 -0.18960 0.26982 -0.04942 -0.37576 11 5 H 1S -0.03504 0.02497 0.20544 -0.00894 -0.28243 12 6 H 1S 0.02438 0.09176 -0.19976 -0.03121 0.27942 13 7 C 1S -0.05073 -0.00702 -0.05268 0.00572 -0.01050 14 1PX -0.08782 0.31298 -0.11378 0.07388 -0.10604 15 1PY 0.48464 -0.04611 -0.01158 0.32994 -0.05719 16 1PZ -0.11754 0.22630 0.29473 -0.03714 0.23677 17 8 H 1S -0.18663 0.09128 0.20051 -0.15833 0.18461 18 9 H 1S 0.34735 -0.08494 -0.05388 0.26966 -0.06273 19 10 C 1S -0.06367 0.02310 0.06557 0.04698 0.02026 20 1PX 0.14287 0.28449 0.25116 0.04277 0.14712 21 1PY 0.00421 0.18499 0.02572 -0.38707 -0.00510 22 1PZ -0.20135 0.27622 -0.20671 0.19829 -0.13771 23 11 H 1S 0.12701 0.05442 0.27268 -0.22234 0.16202 24 12 C 1S 0.06366 0.02308 -0.06559 0.04694 -0.02031 25 1PX -0.14271 0.28482 -0.25117 0.04188 -0.14720 26 1PY 0.00391 -0.18454 0.02509 0.38715 -0.00567 27 1PZ 0.20135 0.27617 0.20666 0.19849 0.13743 28 13 H 1S -0.12691 0.05447 -0.27255 -0.22264 -0.16179 29 14 C 1S 0.05075 -0.00701 0.05267 0.00576 0.01050 30 1PX 0.08715 0.31284 0.11386 0.07452 0.10595 31 1PY 0.48475 0.04653 -0.01129 -0.32988 -0.05666 32 1PZ 0.11764 0.22627 -0.29469 -0.03756 -0.23674 33 15 H 1S -0.34734 -0.08489 0.05374 0.26974 0.06242 34 16 H 1S 0.18672 0.09123 -0.20043 -0.15866 -0.18442 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03067 0.09826 1 1 C 1S 0.02612 0.07491 0.04542 -0.07004 -0.05845 2 1PX -0.21445 0.47897 0.21470 -0.48699 -0.34845 3 1PY -0.02359 -0.09949 -0.04208 0.06989 0.05605 4 1PZ -0.10761 0.18664 0.09112 -0.19695 -0.14649 5 2 H 1S 0.07582 0.02293 0.04268 0.03129 0.00194 6 3 H 1S 0.05227 0.00973 0.04851 0.04311 -0.00078 7 4 C 1S -0.02501 0.07532 0.04529 0.07018 0.05850 8 1PX 0.22144 0.47563 0.21351 0.48733 0.34849 9 1PY -0.02182 0.10049 0.04222 0.07067 0.05656 10 1PZ 0.11031 0.18496 0.09060 0.19708 0.14647 11 5 H 1S -0.05209 0.01044 0.04858 -0.04299 0.00082 12 6 H 1S -0.07553 0.02407 0.04281 -0.03125 -0.00195 13 7 C 1S 0.05721 -0.04490 -0.08128 -0.01830 -0.04928 14 1PX -0.46757 0.03862 0.47970 -0.02971 0.34797 15 1PY -0.16011 0.03945 0.14503 0.00656 0.09849 16 1PZ -0.26470 -0.04059 0.28363 -0.02122 0.17994 17 8 H 1S 0.00589 -0.09711 0.01209 -0.07275 0.01732 18 9 H 1S -0.04125 0.00901 0.00710 -0.00186 -0.02128 19 10 C 1S 0.00053 0.00637 -0.00427 0.01677 -0.05368 20 1PX -0.20404 0.34330 -0.22920 0.34338 -0.30370 21 1PY -0.03529 0.02237 -0.04754 0.00951 -0.00314 22 1PZ -0.25192 0.29850 -0.20930 0.29228 -0.29855 23 11 H 1S 0.05367 -0.00705 -0.03354 -0.01102 0.00100 24 12 C 1S -0.00043 0.00637 -0.00424 -0.01677 0.05367 25 1PX 0.20915 0.34027 -0.22862 -0.34389 0.30368 26 1PY -0.03526 -0.02129 0.04715 0.00905 -0.00264 27 1PZ 0.25631 0.29474 -0.20876 -0.29272 0.29851 28 13 H 1S -0.05378 -0.00626 -0.03355 0.01094 -0.00102 29 14 C 1S -0.05783 -0.04404 -0.08128 0.01812 0.04922 30 1PX 0.46839 0.03183 0.47992 0.03076 -0.34797 31 1PY -0.15997 -0.03706 -0.14432 0.00629 0.09791 32 1PZ 0.26414 -0.04443 0.28368 0.02184 -0.17991 33 15 H 1S 0.04138 0.00842 0.00708 0.00186 0.02129 34 16 H 1S -0.00734 -0.09698 0.01194 0.07275 -0.01732 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S 0.01088 0.00310 0.20532 -0.02374 0.01621 2 1PX 0.00022 0.01143 0.06665 0.17261 0.00053 3 1PY 0.02359 -0.00181 0.62738 0.02522 -0.01612 4 1PZ 0.00049 -0.00454 0.02851 -0.39907 -0.04770 5 2 H 1S 0.00327 -0.00746 0.16879 -0.36470 -0.06331 6 3 H 1S 0.00907 0.00540 0.16303 0.41337 0.02800 7 4 C 1S -0.01087 0.00309 -0.20498 -0.02615 0.01620 8 1PX -0.00025 0.01142 -0.06967 0.17175 0.00045 9 1PY 0.02359 0.00191 0.62757 -0.01740 0.01629 10 1PZ -0.00049 -0.00453 -0.02351 -0.39952 -0.04769 11 5 H 1S -0.00908 0.00535 -0.16794 0.41149 0.02793 12 6 H 1S -0.00330 -0.00748 -0.16453 -0.36671 -0.06337 13 7 C 1S -0.03957 -0.14400 0.02934 -0.01847 0.14542 14 1PX -0.13023 -0.22026 0.00112 -0.00920 0.10972 15 1PY 0.22585 0.08906 0.00175 0.03999 -0.40396 16 1PZ 0.02706 0.31192 0.00561 -0.01831 0.07986 17 8 H 1S 0.07517 -0.20591 -0.01976 0.03854 -0.28604 18 9 H 1S -0.24693 0.04561 -0.02648 -0.02841 0.29823 19 10 C 1S -0.14340 0.07218 0.00612 0.02411 -0.24209 20 1PX -0.05763 -0.29672 -0.00656 -0.00119 0.07247 21 1PY 0.56921 0.06196 -0.03711 0.01699 -0.15060 22 1PZ 0.04739 0.29518 -0.00639 0.00453 -0.06976 23 11 H 1S -0.11072 0.31075 0.01458 -0.02068 0.16608 24 12 C 1S 0.14344 0.07209 -0.00635 0.02407 -0.24189 25 1PX 0.05666 -0.29662 0.00667 -0.00115 0.07213 26 1PY 0.56926 -0.06256 -0.03693 -0.01747 0.15080 27 1PZ -0.04735 0.29521 0.00630 0.00463 -0.06969 28 13 H 1S 0.11079 0.31075 -0.01444 -0.02085 0.16608 29 14 C 1S 0.03953 -0.14399 -0.02908 -0.01886 0.14533 30 1PX 0.12981 -0.22016 -0.00102 -0.00919 0.10902 31 1PY 0.22597 -0.08942 0.00212 -0.03996 0.40405 32 1PZ -0.02699 0.31191 -0.00542 -0.01828 0.07990 33 15 H 1S 0.24690 0.04553 0.02669 -0.02805 0.29823 34 16 H 1S -0.07522 -0.20589 0.01934 0.03871 -0.28607 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23496 0.23825 1 1 C 1S -0.00716 0.08897 0.09910 0.47079 -0.02680 2 1PX 0.01918 -0.03851 -0.02242 -0.13199 -0.00495 3 1PY -0.00765 0.02375 -0.06799 0.03097 -0.04026 4 1PZ 0.00281 0.01454 -0.01956 0.06235 0.02914 5 2 H 1S 0.00446 -0.03594 -0.10346 -0.25300 0.01888 6 3 H 1S 0.00308 -0.07166 -0.07820 -0.40774 -0.02324 7 4 C 1S 0.00713 -0.08898 0.09929 -0.47078 0.02676 8 1PX -0.01921 0.03848 -0.02257 0.13197 0.00500 9 1PY -0.00770 0.02381 0.06783 0.03122 -0.04027 10 1PZ -0.00271 -0.01450 -0.01959 -0.06234 -0.02913 11 5 H 1S -0.00314 0.07165 -0.07822 0.40773 0.02325 12 6 H 1S -0.00434 0.03597 -0.10358 0.25300 -0.01881 13 7 C 1S 0.21335 -0.16682 0.39970 -0.00825 0.18660 14 1PX 0.23200 0.01928 -0.04596 -0.01074 -0.05108 15 1PY -0.03849 0.11583 0.14270 -0.01537 0.36972 16 1PZ -0.34141 -0.15122 0.14481 -0.01119 -0.00789 17 8 H 1S 0.20147 0.31415 -0.32121 -0.00308 -0.02460 18 9 H 1S -0.14859 -0.00143 -0.38449 0.00008 -0.43424 19 10 C 1S -0.35220 0.34021 -0.00622 -0.07382 0.15125 20 1PX 0.24864 0.13167 0.05833 -0.04253 -0.07845 21 1PY -0.03099 -0.05525 -0.03319 -0.00481 -0.28463 22 1PZ -0.17391 -0.15566 -0.08054 0.07038 0.10171 23 11 H 1S 0.04822 -0.39974 -0.05180 0.11428 0.11047 24 12 C 1S 0.35228 -0.34032 -0.00633 0.07374 -0.15155 25 1PX -0.24863 -0.13159 0.05829 0.04253 0.07881 26 1PY -0.03141 -0.05535 0.03317 -0.00468 -0.28429 27 1PZ 0.17396 0.15568 -0.08053 -0.07037 -0.10156 28 13 H 1S -0.04825 0.39986 -0.05177 -0.11418 -0.11008 29 14 C 1S -0.21338 0.16685 0.39965 0.00839 -0.18663 30 1PX -0.23200 -0.01942 -0.04577 0.01076 0.05068 31 1PY -0.03896 0.11584 -0.14263 -0.01540 0.36979 32 1PZ 0.34141 0.15112 0.14479 0.01120 0.00764 33 15 H 1S 0.14846 0.00142 -0.38438 -0.00022 0.43426 34 16 H 1S -0.20141 -0.31411 -0.32119 0.00299 0.02479 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24462 0.24928 1 1 C 1S -0.04513 -0.10757 -0.35923 -0.06476 2 1PX 0.00374 -0.16406 0.05200 -0.01039 3 1PY 0.03323 -0.00553 0.27300 0.01616 4 1PZ 0.00749 0.45117 0.04762 -0.00110 5 2 H 1S 0.04569 0.42633 0.37433 0.05668 6 3 H 1S 0.04087 -0.27112 0.33139 0.05591 7 4 C 1S -0.04501 0.10765 -0.35919 0.06481 8 1PX 0.00380 0.16396 0.05252 0.01036 9 1PY -0.03318 -0.00499 -0.27287 0.01622 10 1PZ 0.00743 -0.45115 0.04739 0.00111 11 5 H 1S 0.04079 0.27098 0.33140 -0.05596 12 6 H 1S 0.04555 -0.42635 0.37419 -0.05674 13 7 C 1S 0.09235 0.00113 0.10169 -0.31166 14 1PX 0.12654 0.00466 -0.04620 0.02341 15 1PY 0.14313 -0.02439 -0.01130 0.08965 16 1PZ -0.22869 0.01044 0.05692 -0.17362 17 8 H 1S 0.17195 -0.01596 -0.12834 0.38439 18 9 H 1S -0.19898 0.02442 -0.06165 0.10418 19 10 C 1S -0.29830 -0.01261 0.01758 -0.06277 20 1PX -0.06786 0.01029 0.03849 -0.19793 21 1PY -0.24336 0.02373 0.01498 -0.05224 22 1PZ 0.12818 -0.01401 -0.02862 0.26129 23 11 H 1S 0.39637 -0.01097 -0.05130 0.28377 24 12 C 1S -0.29811 0.01267 0.01756 0.06271 25 1PX -0.06829 -0.01034 0.03857 0.19801 26 1PY 0.24354 0.02367 -0.01494 -0.05191 27 1PZ 0.12825 0.01400 -0.02868 -0.26127 28 13 H 1S 0.39642 0.01091 -0.05134 -0.28370 29 14 C 1S 0.09243 -0.00124 0.10174 0.31169 30 1PX 0.12673 -0.00462 -0.04620 -0.02355 31 1PY -0.14332 -0.02436 0.01127 0.08965 32 1PZ -0.22876 -0.01041 0.05690 0.17357 33 15 H 1S -0.19934 -0.02430 -0.06165 -0.10419 34 16 H 1S 0.17208 0.01599 -0.12837 -0.38439 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11901 2 1PX -0.01108 1.02284 3 1PY -0.05838 0.00966 1.02277 4 1PZ -0.00609 -0.03903 0.00810 1.11571 5 2 H 1S 0.55445 0.14476 -0.39625 -0.69519 0.85614 6 3 H 1S 0.55474 -0.38355 -0.39904 0.59505 -0.01059 7 4 C 1S 0.30558 0.07361 0.49437 0.03041 -0.00744 8 1PX 0.07433 0.66166 -0.05081 0.22473 -0.01683 9 1PY -0.49428 0.05275 -0.64642 0.02007 0.01202 10 1PZ 0.03014 0.22471 -0.02012 0.19352 0.00266 11 5 H 1S -0.00971 -0.01901 -0.01501 -0.01897 0.07692 12 6 H 1S -0.00745 -0.01684 -0.01204 0.00263 -0.02616 13 7 C 1S -0.00427 -0.03246 0.00090 -0.01398 0.00881 14 1PX -0.00869 0.00864 0.02250 0.00302 -0.03337 15 1PY 0.00408 0.00737 0.01020 0.00282 -0.01343 16 1PZ -0.01254 -0.01819 0.01454 -0.00980 -0.01840 17 8 H 1S -0.00851 -0.05386 0.00730 -0.01926 0.00253 18 9 H 1S 0.00903 -0.00545 0.01367 -0.00214 -0.00233 19 10 C 1S -0.00625 -0.01330 0.00011 -0.00548 0.00161 20 1PX 0.03932 0.21621 -0.02916 0.08631 -0.00247 21 1PY 0.00582 0.02339 -0.00579 0.01116 0.00098 22 1PZ 0.02948 0.17259 -0.02451 0.06743 -0.00103 23 11 H 1S 0.00346 0.00329 -0.00006 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13 14 15 11 5 H 1S 0.86255 12 6 H 1S -0.01059 0.85614 13 7 C 1S -0.00044 0.00667 1.12397 14 1PX -0.02489 -0.01390 -0.03120 0.98516 15 1PY -0.00041 -0.00273 0.03047 0.00284 1.08813 16 1PZ -0.01252 -0.01081 0.03545 -0.02435 -0.04795 17 8 H 1S 0.00609 0.00105 0.55216 -0.24651 -0.30668 18 9 H 1S 0.00681 0.00619 0.55286 -0.07338 0.80668 19 10 C 1S 0.00802 0.00072 0.29853 0.33420 -0.25586 20 1PX 0.03160 0.02826 -0.36428 0.19591 0.34433 21 1PY 0.00798 0.00432 0.23856 0.30683 -0.06602 22 1PZ 0.03352 0.02081 0.25175 0.62773 -0.12725 23 11 H 1S 0.00014 0.00669 -0.01270 -0.01420 0.00701 24 12 C 1S 0.00203 0.00161 -0.00276 -0.00242 0.01311 25 1PX -0.00866 -0.00247 -0.00708 0.00221 0.01875 26 1PY 0.00211 -0.00099 -0.00749 -0.02567 0.01552 27 1PZ -0.00719 -0.00103 -0.01580 -0.02079 0.00112 28 13 H 1S 0.00247 0.00308 0.03982 0.05913 -0.02663 29 14 C 1S 0.00896 0.00882 -0.03375 0.04135 0.02948 30 1PX -0.03439 -0.03344 0.04141 -0.22930 -0.07244 31 1PY 0.01414 0.01339 -0.02943 0.07204 0.02695 32 1PZ -0.02079 -0.01843 0.01851 -0.12793 -0.04468 33 15 H 1S -0.00197 -0.00233 0.01343 -0.01321 -0.00997 34 16 H 1S 0.00585 0.00253 0.00452 -0.00084 -0.01641 16 17 18 19 20 16 1PZ 1.07116 17 8 H 1S 0.70774 0.85080 18 9 H 1S -0.10562 -0.00634 0.86534 19 10 C 1S -0.27036 0.00167 -0.01343 1.10056 20 1PX 0.51672 0.02994 0.01604 0.05276 1.00953 21 1PY -0.18037 -0.00604 -0.00250 0.02903 0.02694 22 1PZ 0.07684 0.00068 -0.00266 -0.03461 -0.00520 23 11 H 1S 0.02011 0.07758 -0.01991 0.56720 0.42521 24 12 C 1S -0.00890 -0.01653 0.04892 0.28490 0.01695 25 1PX -0.01477 -0.03881 0.00303 0.01621 0.36980 26 1PY 0.00068 -0.01711 0.06705 0.48758 0.01438 27 1PZ -0.01488 -0.03440 0.00971 0.03087 0.24244 28 13 H 1S -0.02001 0.00759 -0.01274 -0.01954 -0.00767 29 14 C 1S 0.01849 0.00452 0.01343 -0.00277 -0.00709 30 1PX -0.12797 -0.00087 -0.01323 -0.00240 0.00220 31 1PY 0.04447 0.01641 0.00995 -0.01311 -0.01877 32 1PZ -0.11509 0.00241 -0.00218 -0.00890 -0.01477 33 15 H 1S -0.00218 0.00060 0.00219 0.04892 0.00314 34 16 H 1S 0.00242 0.04884 0.00060 -0.01653 -0.03883 21 22 23 24 25 21 1PY 0.99313 22 1PZ -0.02304 1.05071 23 11 H 1S 0.38037 -0.56414 0.86249 24 12 C 1S -0.48755 0.03090 -0.01954 1.10056 25 1PX -0.01280 0.24242 -0.00765 0.05280 1.00959 26 1PY -0.64804 0.01675 -0.01995 -0.02895 -0.02691 27 1PZ -0.01629 0.31146 -0.01000 -0.03462 -0.00526 28 13 H 1S 0.01994 -0.01000 -0.01510 0.56720 0.42579 29 14 C 1S 0.00748 -0.01580 0.03982 0.29854 -0.36388 30 1PX 0.02564 -0.02079 0.05909 0.33381 0.19694 31 1PY 0.01553 -0.00115 0.02672 0.25634 -0.34389 32 1PZ -0.00071 -0.01488 -0.02001 -0.27039 0.51651 33 15 H 1S -0.06705 0.00972 -0.01274 -0.01343 0.01603 34 16 H 1S 0.01705 -0.03439 0.00759 0.00167 0.02992 26 27 28 29 30 26 1PY 0.99304 27 1PZ 0.02304 1.05068 28 13 H 1S -0.37977 -0.56411 0.86250 29 14 C 1S -0.23911 0.25180 -0.01270 1.12397 30 1PX -0.30637 0.62758 -0.01419 -0.03116 0.98521 31 1PY -0.06699 0.12821 -0.00703 -0.03051 -0.00301 32 1PZ 0.18117 0.07684 0.02011 0.03545 -0.02442 33 15 H 1S 0.00253 -0.00267 -0.01991 0.55288 -0.07221 34 16 H 1S 0.00609 0.00068 0.07759 0.55216 -0.24706 31 32 33 34 31 1PY 1.08813 32 1PZ 0.04791 1.07115 33 15 H 1S -0.80679 -0.10555 0.86534 34 16 H 1S 0.30641 0.70766 -0.00635 0.85079 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11901 2 1PX 0.00000 1.02284 3 1PY 0.00000 0.00000 1.02277 4 1PZ 0.00000 0.00000 0.00000 1.11571 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85614 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.86255 7 4 C 1S 0.00000 1.11900 8 1PX 0.00000 0.00000 1.02286 9 1PY 0.00000 0.00000 0.00000 1.02275 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.11573 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86255 12 6 H 1S 0.00000 0.85614 13 7 C 1S 0.00000 0.00000 1.12397 14 1PX 0.00000 0.00000 0.00000 0.98516 15 1PY 0.00000 0.00000 0.00000 0.00000 1.08813 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.07116 17 8 H 1S 0.00000 0.85080 18 9 H 1S 0.00000 0.00000 0.86534 19 10 C 1S 0.00000 0.00000 0.00000 1.10056 20 1PX 0.00000 0.00000 0.00000 0.00000 1.00953 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PY 0.99313 22 1PZ 0.00000 1.05071 23 11 H 1S 0.00000 0.00000 0.86249 24 12 C 1S 0.00000 0.00000 0.00000 1.10056 25 1PX 0.00000 0.00000 0.00000 0.00000 1.00959 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PY 0.99304 27 1PZ 0.00000 1.05068 28 13 H 1S 0.00000 0.00000 0.86250 29 14 C 1S 0.00000 0.00000 0.00000 1.12397 30 1PX 0.00000 0.00000 0.00000 0.00000 0.98521 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 1.08813 32 1PZ 0.00000 1.07115 33 15 H 1S 0.00000 0.00000 0.86534 34 16 H 1S 0.00000 0.00000 0.00000 0.85079 Gross orbital populations: 1 1 1 C 1S 1.11901 2 1PX 1.02284 3 1PY 1.02277 4 1PZ 1.11571 5 2 H 1S 0.85614 6 3 H 1S 0.86255 7 4 C 1S 1.11900 8 1PX 1.02286 9 1PY 1.02275 10 1PZ 1.11573 11 5 H 1S 0.86255 12 6 H 1S 0.85614 13 7 C 1S 1.12397 14 1PX 0.98516 15 1PY 1.08813 16 1PZ 1.07116 17 8 H 1S 0.85080 18 9 H 1S 0.86534 19 10 C 1S 1.10056 20 1PX 1.00953 21 1PY 0.99313 22 1PZ 1.05071 23 11 H 1S 0.86249 24 12 C 1S 1.10056 25 1PX 1.00959 26 1PY 0.99304 27 1PZ 1.05068 28 13 H 1S 0.86250 29 14 C 1S 1.12397 30 1PX 0.98521 31 1PY 1.08813 32 1PZ 1.07115 33 15 H 1S 0.86534 34 16 H 1S 0.85079 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280328 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856144 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862547 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280336 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862554 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856139 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268415 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850796 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865342 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.153937 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862494 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153874 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862498 0.000000 0.000000 0.000000 14 C 0.000000 4.268468 0.000000 0.000000 15 H 0.000000 0.000000 0.865336 0.000000 16 H 0.000000 0.000000 0.000000 0.850791 Mulliken charges: 1 1 C -0.280328 2 H 0.143856 3 H 0.137453 4 C -0.280336 5 H 0.137446 6 H 0.143861 7 C -0.268415 8 H 0.149204 9 H 0.134658 10 C -0.153937 11 H 0.137506 12 C -0.153874 13 H 0.137502 14 C -0.268468 15 H 0.134664 16 H 0.149209 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000981 4 C 0.000970 7 C 0.015447 10 C -0.016431 12 C -0.016372 14 C 0.015405 APT charges: 1 1 C -0.303732 2 H 0.135692 3 H 0.150705 4 C -0.303797 5 H 0.150693 6 H 0.135719 7 C -0.219678 8 H 0.122222 9 H 0.154934 10 C -0.194452 11 H 0.154285 12 C -0.194295 13 H 0.154265 14 C -0.219797 15 H 0.154927 16 H 0.122233 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017334 4 C -0.017385 7 C 0.057478 10 C -0.040168 12 C -0.040029 14 C 0.057363 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= -0.0003 Z= 0.1478 Tot= 0.5518 N-N= 1.440478106085D+02 E-N=-2.461454903482D+02 KE=-2.102710870189D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057670 -1.075216 2 O -0.952670 -0.971434 3 O -0.926220 -0.941263 4 O -0.805965 -0.818326 5 O -0.751845 -0.777570 6 O -0.656494 -0.680202 7 O -0.619267 -0.613093 8 O -0.588260 -0.586493 9 O -0.530478 -0.499586 10 O -0.512345 -0.489806 11 O -0.501746 -0.505150 12 O -0.462288 -0.453820 13 O -0.461050 -0.480591 14 O -0.440223 -0.447712 15 O -0.429249 -0.457706 16 O -0.327552 -0.360861 17 O -0.325329 -0.354727 18 V 0.017322 -0.260068 19 V 0.030666 -0.254562 20 V 0.098262 -0.218326 21 V 0.184945 -0.168041 22 V 0.193658 -0.188136 23 V 0.209698 -0.151708 24 V 0.210098 -0.237061 25 V 0.216292 -0.211595 26 V 0.218228 -0.178891 27 V 0.224918 -0.243703 28 V 0.229012 -0.244549 29 V 0.234956 -0.245857 30 V 0.238251 -0.189015 31 V 0.239728 -0.207082 32 V 0.244456 -0.201746 33 V 0.244617 -0.228606 34 V 0.249278 -0.209640 Total kinetic energy from orbitals=-2.102710870189D+01 Exact polarizability: 62.760 -0.004 67.155 -6.715 -0.006 33.559 Approx polarizability: 52.477 -0.005 60.149 -7.643 -0.006 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 --- -948.6970 -3.1517 -1.7416 -0.2109 -0.0062 1.6810 Low frequencies --- 3.4232 145.0243 200.5375 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5135995 4.9022947 3.6313903 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 -- -948.6970 145.0243 200.5375 Red. masses -- 6.8314 2.0453 4.7275 Frc consts -- 3.6225 0.0253 0.1120 IR Inten -- 15.7355 0.5774 2.1969 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.14 0.12 -0.07 0.04 0.16 -0.02 0.21 -0.09 2 1 -0.19 0.05 -0.08 -0.20 -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 -0.30 -0.17 0.30 0.09 7 6 -0.33 -0.09 -0.09 -0.07 -0.05 0.05 -0.24 -0.15 -0.10 8 1 0.25 0.07 0.17 -0.10 -0.12 0.02 -0.03 -0.10 -0.01 9 1 -0.10 -0.06 -0.07 -0.06 -0.04 0.14 -0.26 -0.14 -0.10 10 6 0.03 -0.11 -0.04 -0.01 0.02 0.05 -0.12 -0.08 -0.06 11 1 0.10 0.05 0.13 0.00 0.08 0.10 -0.22 -0.04 -0.12 12 6 0.03 0.11 -0.04 0.01 0.02 -0.05 0.12 -0.08 0.06 13 1 0.10 -0.05 0.13 0.00 0.08 -0.10 0.22 -0.04 0.12 14 6 -0.33 0.09 -0.09 0.07 -0.05 -0.05 0.24 -0.15 0.10 15 1 -0.10 0.06 -0.07 0.06 -0.04 -0.14 0.26 -0.14 0.10 16 1 0.25 -0.07 0.17 0.10 -0.12 -0.02 0.03 -0.10 0.01 4 5 6 A A A Frequencies -- 272.3187 355.0761 406.8701 Red. masses -- 2.6565 2.7484 2.0296 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4121 0.6346 1.2559 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 -0.03 0.07 -0.16 0.02 0.22 -0.01 0.05 0.01 0.06 8 1 -0.13 0.22 -0.14 0.02 0.47 0.07 0.29 -0.02 0.13 9 1 -0.03 0.06 -0.35 0.09 0.21 -0.26 -0.06 0.00 0.09 10 6 0.14 0.00 0.09 -0.13 0.00 0.04 -0.11 0.03 -0.12 11 1 0.33 -0.04 0.21 -0.19 -0.11 -0.10 -0.39 -0.01 -0.36 12 6 0.14 0.00 0.09 -0.13 0.00 0.04 0.11 0.03 0.12 13 1 0.33 0.04 0.21 -0.19 0.11 -0.10 0.39 -0.01 0.36 14 6 -0.03 -0.07 -0.16 0.02 -0.22 -0.01 -0.05 0.01 -0.06 15 1 -0.03 -0.06 -0.35 0.09 -0.21 -0.26 0.06 0.00 -0.09 16 1 -0.12 -0.22 -0.14 0.02 -0.47 0.07 -0.29 -0.02 -0.13 7 8 9 A A A Frequencies -- 467.4628 592.4213 662.0149 Red. masses -- 3.6318 2.3566 1.0869 Frc consts -- 0.4676 0.4873 0.2807 IR Inten -- 3.5585 3.2337 5.9966 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 0.09 -0.02 0.08 0.03 -0.09 -0.07 0.01 0.01 -0.01 8 1 0.01 -0.13 0.00 0.10 -0.48 -0.17 -0.02 0.02 -0.02 9 1 0.09 -0.02 0.17 -0.14 -0.08 0.30 0.02 0.01 -0.02 10 6 -0.08 -0.04 -0.07 0.12 0.13 -0.13 0.00 0.00 -0.02 11 1 -0.25 -0.07 -0.22 0.22 0.05 -0.08 0.03 0.00 0.01 12 6 0.08 -0.04 0.07 -0.12 0.13 0.13 0.00 0.00 -0.02 13 1 0.25 -0.07 0.22 -0.22 0.04 0.08 0.03 0.00 0.01 14 6 -0.09 -0.02 -0.08 -0.03 -0.09 0.07 0.01 -0.01 -0.01 15 1 -0.09 -0.02 -0.17 0.14 -0.08 -0.30 0.02 -0.01 -0.02 16 1 -0.01 -0.13 0.00 -0.10 -0.48 0.17 -0.02 -0.02 -0.02 10 11 12 A A A Frequencies -- 712.9522 796.7949 863.1564 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7717 0.0022 9.0544 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 0.02 0.01 0.01 -0.01 0.00 0.03 2 1 -0.01 -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 -0.01 0.04 -0.02 0.02 -0.03 0.03 0.00 0.00 0.00 8 1 -0.29 -0.16 -0.18 0.36 0.14 0.20 0.02 -0.01 0.01 9 1 0.32 0.10 0.31 -0.40 -0.11 -0.33 0.00 0.00 0.00 10 6 -0.05 0.01 -0.03 0.07 0.02 0.03 -0.01 0.00 0.00 11 1 0.28 0.02 0.24 -0.05 0.01 -0.06 0.03 0.00 0.03 12 6 -0.05 -0.01 -0.03 -0.07 0.02 -0.03 -0.01 0.00 0.00 13 1 0.28 -0.02 0.24 0.05 0.01 0.06 0.03 0.00 0.03 14 6 0.00 -0.04 -0.02 -0.02 -0.03 -0.03 0.00 0.00 0.00 15 1 0.32 -0.10 0.31 0.40 -0.11 0.33 0.00 0.00 0.00 16 1 -0.29 0.16 -0.18 -0.36 0.14 -0.20 0.02 0.01 0.01 13 14 15 A A A Frequencies -- 897.9863 924.2076 927.0389 Red. masses -- 1.2697 1.1337 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.8985 26.7792 0.8798 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 0.23 0.01 0.07 -0.09 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 -0.03 0.01 -0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 8 1 -0.27 -0.26 -0.21 -0.27 0.11 -0.05 0.05 -0.01 0.02 9 1 -0.32 -0.02 0.06 0.45 0.03 0.03 -0.01 0.00 0.02 10 6 0.01 0.04 0.04 0.04 -0.02 0.04 -0.01 0.00 0.01 11 1 -0.20 -0.06 -0.19 -0.33 -0.02 -0.27 0.00 0.02 0.03 12 6 0.01 -0.04 0.04 0.04 0.02 0.04 0.01 0.00 -0.01 13 1 -0.20 0.06 -0.19 -0.34 0.02 -0.27 0.00 0.02 -0.03 14 6 -0.03 -0.01 -0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 15 1 -0.32 0.02 0.06 0.45 -0.03 0.03 0.01 0.00 -0.02 16 1 -0.27 0.26 -0.21 -0.27 -0.11 -0.05 -0.04 -0.01 -0.02 16 17 18 A A A Frequencies -- 954.6903 973.5371 1035.6123 Red. masses -- 1.3242 1.4213 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4558 2.0763 0.7643 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 -0.20 -0.02 -0.07 -0.04 0.01 0.00 0.29 0.10 0.10 7 6 -0.01 0.10 -0.03 -0.02 -0.02 -0.02 0.03 -0.03 0.02 8 1 0.31 -0.23 -0.01 -0.20 0.00 -0.07 -0.39 -0.02 -0.12 9 1 -0.04 0.11 0.42 0.17 0.01 0.05 -0.19 -0.08 -0.27 10 6 0.04 0.02 0.03 0.10 0.02 0.08 -0.01 0.02 -0.02 11 1 -0.10 -0.11 -0.17 -0.48 -0.03 -0.42 -0.03 0.07 0.00 12 6 0.04 -0.02 0.03 -0.10 0.02 -0.08 0.01 0.02 0.02 13 1 -0.10 0.11 -0.17 0.48 -0.03 0.42 0.03 0.07 0.00 14 6 -0.01 -0.10 -0.03 0.02 -0.02 0.02 -0.03 -0.03 -0.02 15 1 -0.04 -0.11 0.42 -0.17 0.01 -0.05 0.19 -0.08 0.27 16 1 0.31 0.23 -0.01 0.20 0.00 0.07 0.39 -0.02 0.12 19 20 21 A A A Frequencies -- 1047.8411 1092.2924 1092.6775 Red. masses -- 1.4825 1.2139 1.3308 Frc consts -- 0.9590 0.8533 0.9361 IR Inten -- 10.1489 110.8728 2.5949 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 0.39 -0.08 0.11 0.32 0.00 0.06 3 1 0.13 -0.02 0.08 0.32 -0.08 0.17 0.24 -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 -0.29 -0.10 -0.14 6 1 -0.20 -0.04 -0.05 0.34 0.08 0.10 -0.37 -0.02 -0.08 7 6 0.01 -0.10 0.04 -0.05 -0.02 -0.05 0.07 0.04 0.04 8 1 -0.15 0.31 0.10 0.31 0.04 0.10 -0.35 -0.14 -0.16 9 1 0.39 -0.05 -0.28 0.23 0.04 0.14 -0.34 -0.03 -0.11 10 6 0.01 0.06 -0.07 0.00 -0.02 0.02 -0.01 -0.02 -0.01 11 1 0.04 0.20 0.06 0.00 -0.06 -0.01 0.00 -0.07 -0.04 12 6 -0.01 0.06 0.07 0.00 0.01 0.03 0.01 -0.02 0.00 13 1 -0.04 0.20 -0.06 0.00 0.05 0.00 0.00 -0.08 0.04 14 6 -0.01 -0.10 -0.04 -0.06 0.02 -0.05 -0.06 0.03 -0.03 15 1 -0.39 -0.05 0.28 0.28 -0.04 0.16 0.30 -0.03 0.08 16 1 0.15 0.31 -0.10 0.35 -0.06 0.12 0.30 -0.13 0.14 22 23 24 A A A Frequencies -- 1132.4168 1176.4486 1247.8521 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0593 1.0596 IR Inten -- 0.3247 3.2351 0.8774 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 -0.01 0.00 0.00 -0.03 0.04 0.02 0.05 0.00 -0.05 8 1 0.07 0.04 0.04 -0.04 0.17 0.05 0.12 -0.20 -0.10 9 1 0.03 0.00 0.02 -0.04 0.06 0.14 0.03 -0.01 -0.08 10 6 0.00 0.00 0.00 0.06 0.07 -0.04 -0.01 -0.03 0.02 11 1 0.01 0.01 0.01 -0.20 0.60 0.13 -0.26 0.55 0.21 12 6 0.00 0.00 0.00 0.06 -0.07 -0.04 0.01 -0.03 -0.02 13 1 -0.01 0.01 -0.01 -0.20 -0.60 0.13 0.26 0.55 -0.21 14 6 0.01 0.00 0.00 -0.03 -0.04 0.02 -0.05 0.00 0.05 15 1 -0.03 0.00 -0.02 -0.04 -0.06 0.14 -0.03 -0.01 0.08 16 1 -0.07 0.04 -0.04 -0.04 -0.17 0.05 -0.12 -0.20 0.10 25 26 27 A A A Frequencies -- 1298.0804 1306.1331 1324.1597 Red. masses -- 1.1635 1.0427 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1921 0.3234 23.8830 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 0.29 4 6 -0.01 0.00 0.00 0.00 -0.04 0.00 0.01 -0.07 0.00 5 1 0.03 0.00 0.02 -0.08 -0.43 0.23 0.07 0.39 -0.28 6 1 0.02 -0.01 0.00 0.11 -0.44 -0.22 -0.15 0.41 0.26 7 6 -0.02 -0.01 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 8 1 -0.19 0.42 0.12 0.04 0.02 0.01 0.01 0.02 0.01 9 1 -0.16 0.01 0.30 0.04 0.00 0.02 -0.01 0.00 0.02 10 6 0.04 0.04 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 11 1 0.18 -0.29 -0.16 0.00 0.01 0.01 0.00 -0.01 0.00 12 6 0.04 -0.04 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 13 1 0.18 0.30 -0.16 0.00 -0.01 0.01 0.00 -0.01 0.00 14 6 -0.02 0.01 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 15 1 -0.16 -0.01 0.30 0.04 0.00 0.02 0.01 0.00 -0.02 16 1 -0.19 -0.42 0.12 0.04 -0.02 0.01 -0.01 0.02 -0.01 28 29 30 A A A Frequencies -- 1328.2340 1388.7149 1443.9880 Red. masses -- 1.1035 2.1701 3.9010 Frc consts -- 1.1470 2.4657 4.7924 IR Inten -- 9.6743 15.5367 1.3758 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 -0.03 0.02 0.03 -0.10 0.07 0.12 -0.03 -0.08 -0.06 8 1 0.15 -0.44 -0.09 0.01 -0.32 -0.01 0.25 0.08 0.09 9 1 0.26 0.01 -0.42 0.25 0.06 -0.41 0.24 -0.02 -0.05 10 6 -0.02 0.03 0.03 0.07 0.12 -0.07 -0.05 0.21 0.04 11 1 0.06 -0.17 -0.05 0.15 -0.18 -0.18 0.09 -0.03 0.01 12 6 0.02 0.03 -0.03 0.07 -0.12 -0.06 -0.05 -0.21 0.04 13 1 -0.06 -0.17 0.05 0.15 0.18 -0.18 0.09 0.03 0.01 14 6 0.03 0.02 -0.03 -0.10 -0.07 0.12 -0.03 0.08 -0.06 15 1 -0.26 0.00 0.42 0.25 -0.06 -0.41 0.24 0.02 -0.05 16 1 -0.15 -0.44 0.09 0.01 0.32 -0.01 0.25 -0.08 0.09 31 32 33 A A A Frequencies -- 1605.9177 1609.7531 2704.6865 Red. masses -- 8.9514 7.0486 1.0872 Frc consts -- 13.6016 10.7615 4.6859 IR Inten -- 1.6008 0.1672 0.7434 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 -0.02 0.06 0.26 -0.39 7 6 -0.12 0.15 0.13 0.20 -0.18 -0.20 0.00 0.01 -0.01 8 1 -0.11 -0.14 0.02 0.09 0.16 -0.09 -0.05 -0.05 0.14 9 1 -0.05 0.09 0.04 -0.02 -0.16 0.09 0.01 -0.08 0.00 10 6 0.14 -0.35 -0.12 -0.25 0.21 0.23 0.00 0.00 0.00 11 1 -0.01 -0.03 -0.07 0.08 -0.37 0.00 0.02 0.02 -0.03 12 6 0.14 0.35 -0.12 0.25 0.21 -0.23 0.00 0.00 0.00 13 1 -0.01 0.03 -0.07 -0.08 -0.37 0.00 -0.02 0.02 0.03 14 6 -0.12 -0.15 0.13 -0.20 -0.19 0.20 0.00 0.01 0.01 15 1 -0.05 -0.09 0.05 0.02 -0.16 -0.09 -0.01 -0.08 0.00 16 1 -0.11 0.13 0.01 -0.09 0.16 0.09 0.05 -0.05 -0.14 34 35 36 A A A Frequencies -- 2708.7194 2711.7592 2735.8121 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8809 IR Inten -- 26.4351 10.0195 86.9595 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 0.02 -0.07 -0.10 -0.06 0.27 0.39 3 1 -0.03 -0.03 0.04 0.06 0.07 -0.09 -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 -0.02 0.02 -0.01 -0.07 0.10 -0.06 -0.27 0.39 7 6 -0.01 -0.04 0.04 0.01 0.04 -0.04 0.00 0.00 0.00 8 1 0.18 0.16 -0.53 -0.17 -0.16 0.49 -0.01 -0.01 0.03 9 1 -0.05 0.35 -0.01 0.05 -0.37 0.01 0.01 -0.06 0.00 10 6 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 11 1 -0.09 -0.08 0.11 0.11 0.10 -0.14 0.02 0.02 -0.02 12 6 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 13 1 -0.09 0.08 0.11 -0.11 0.10 0.14 0.02 -0.02 -0.02 14 6 -0.01 0.04 0.04 -0.01 0.04 0.04 0.00 0.00 0.00 15 1 -0.05 -0.36 -0.01 -0.05 -0.37 -0.01 0.01 0.06 0.00 16 1 0.18 -0.16 -0.53 0.17 -0.16 -0.49 -0.01 0.01 0.03 37 38 39 A A A Frequencies -- 2752.0802 2758.4436 2762.6019 Red. masses -- 1.0730 1.0530 1.0516 Frc consts -- 4.7882 4.7205 4.7288 IR Inten -- 65.9104 90.8124 28.1643 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 -0.19 -0.28 -0.11 0.12 0.16 6 1 -0.01 -0.02 0.04 -0.07 -0.21 0.36 0.04 0.13 -0.21 7 6 0.00 0.02 -0.01 0.00 -0.02 0.00 -0.01 0.03 0.02 8 1 -0.04 -0.03 0.11 -0.02 -0.04 0.07 0.10 0.13 -0.32 9 1 0.02 -0.16 0.01 -0.04 0.28 -0.03 0.06 -0.50 0.05 10 6 0.03 0.03 -0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 11 1 -0.37 -0.32 0.47 0.16 0.14 -0.20 0.02 0.01 -0.02 12 6 -0.03 0.03 0.03 -0.01 0.01 0.02 0.00 0.00 0.00 13 1 0.37 -0.32 -0.47 0.16 -0.14 -0.20 -0.02 0.01 0.02 14 6 0.00 0.02 0.01 0.00 0.02 0.00 0.01 0.03 -0.02 15 1 -0.02 -0.16 -0.01 -0.04 -0.28 -0.03 -0.06 -0.50 -0.05 16 1 0.04 -0.03 -0.11 -0.02 0.04 0.07 -0.10 0.13 0.32 40 41 42 A A A Frequencies -- 2763.7542 2771.6789 2774.1474 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8180 4.7522 4.7722 IR Inten -- 118.0354 24.7863 140.8882 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 -0.16 0.04 -0.12 -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 0.01 0.01 -0.02 0.00 0.01 -0.04 0.00 5 1 -0.07 0.07 0.11 -0.12 0.13 0.18 -0.21 0.22 0.31 6 1 0.03 0.10 -0.17 0.04 0.12 -0.20 0.07 0.22 -0.37 7 6 -0.01 0.00 0.02 0.01 -0.03 -0.02 0.01 -0.01 -0.01 8 1 0.07 0.07 -0.20 -0.09 -0.12 0.29 -0.06 -0.07 0.19 9 1 0.01 -0.10 0.01 -0.06 0.51 -0.05 -0.03 0.26 -0.03 10 6 -0.03 -0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 0.34 0.29 -0.42 0.04 0.03 -0.04 -0.04 -0.03 0.05 12 6 -0.03 0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.34 -0.29 -0.42 0.04 -0.03 -0.04 0.04 -0.03 -0.05 14 6 -0.01 0.00 0.02 0.01 0.03 -0.02 -0.01 -0.01 0.01 15 1 0.01 0.10 0.01 -0.06 -0.51 -0.05 0.03 0.26 0.03 16 1 0.07 -0.07 -0.20 -0.09 0.12 0.29 0.06 -0.07 -0.19 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.24395 466.78862 734.91326 X 0.99964 -0.00032 -0.02686 Y 0.00032 1.00000 -0.00002 Z 0.02686 0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11786 Rotational constants (GHZ): 4.39919 3.86629 2.45572 1 imaginary frequencies ignored. Zero-point vibrational energy 339296.2 (Joules/Mol) 81.09374 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.66 288.53 391.81 510.87 585.39 (Kelvin) 672.57 852.36 952.49 1025.78 1146.41 1241.89 1292.00 1329.73 1333.80 1373.58 1400.70 1490.01 1507.61 1571.56 1572.12 1629.29 1692.65 1795.38 1867.65 1879.23 1905.17 1911.03 1998.05 2077.57 2310.55 2316.07 3891.44 3897.24 3901.61 3936.22 3959.62 3968.78 3974.76 3976.42 3987.82 3991.37 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099766 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= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.509 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.934 Vibration 1 0.616 1.908 2.737 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.581 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 0.129034D-45 -45.889295 -105.664007 Total V=0 0.357072D+14 13.552756 31.206374 Vib (Bot) 0.328747D-58 -58.483138 -134.662402 Vib (Bot) 1 0.140015D+01 0.146174 0.336578 Vib (Bot) 2 0.994100D+00 -0.002570 -0.005918 Vib (Bot) 3 0.708847D+00 -0.149447 -0.344115 Vib (Bot) 4 0.517886D+00 -0.285766 -0.658001 Vib (Bot) 5 0.435853D+00 -0.360660 -0.830450 Vib (Bot) 6 0.361600D+00 -0.441772 -1.017218 Vib (Bot) 7 0.254013D+00 -0.595145 -1.370372 Vib (V=0) 0.909731D+01 0.958913 2.207979 Vib (V=0) 1 0.198675D+01 0.298143 0.686499 Vib (V=0) 2 0.161276D+01 0.207570 0.477947 Vib (V=0) 3 0.136745D+01 0.135910 0.312945 Vib (V=0) 4 0.121986D+01 0.086312 0.198740 Vib (V=0) 5 0.116330D+01 0.065692 0.151261 Vib (V=0) 6 0.111705D+01 0.048074 0.110694 Vib (V=0) 7 0.106082D+01 0.025643 0.059045 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134291D+06 5.128046 11.807762 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004176 -0.000005413 0.000003246 2 1 -0.000003413 -0.000001474 -0.000001093 3 1 -0.000002024 0.000000298 0.000000132 4 6 -0.000008586 0.000001032 -0.000001438 5 1 -0.000003307 0.000001558 -0.000000931 6 1 -0.000000693 0.000001471 -0.000005974 7 6 0.000003620 0.000007109 -0.000000204 8 1 0.000003075 -0.000001511 0.000009348 9 1 0.000000428 0.000000585 0.000000030 10 6 0.000003178 -0.000003439 -0.000002357 11 1 0.000000447 -0.000000064 0.000000509 12 6 0.000007433 0.000003174 -0.000002466 13 1 0.000000403 0.000000004 0.000000791 14 6 -0.000007187 0.000000601 -0.000002415 15 1 0.000001488 -0.000000622 0.000000069 16 1 0.000000963 -0.000003310 0.000002752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009348 RMS 0.000003383 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013207 RMS 0.000002442 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 --- -0.10196 0.00172 0.00750 0.00995 0.01027 Eigenvalues --- 0.01719 0.01915 0.02329 0.02699 0.02798 Eigenvalues --- 0.03030 0.03066 0.03218 0.04148 0.04157 Eigenvalues --- 0.04302 0.04757 0.04799 0.05106 0.06053 Eigenvalues --- 0.06091 0.06242 0.07165 0.08994 0.10733 Eigenvalues --- 0.11016 0.12591 0.13264 0.25790 0.25891 Eigenvalues --- 0.25936 0.26064 0.26621 0.27253 0.27335 Eigenvalues --- 0.27570 0.27905 0.28108 0.40488 0.56162 Eigenvalues --- 0.56704 0.64386 Eigenvectors required to have negative eigenvalues: R7 R4 R3 R12 D5 1 0.59267 0.59261 -0.16021 0.15735 -0.15624 D1 D31 D40 R10 R14 1 0.15616 -0.13977 0.13972 -0.13641 -0.13637 Angle between quadratic step and forces= 72.58 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017556 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 R2 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R3 2.61113 0.00001 0.00000 0.00001 0.00001 2.61114 R4 3.99648 0.00000 0.00000 -0.00022 -0.00022 3.99626 R5 2.04620 0.00000 0.00000 -0.00001 -0.00001 2.04619 R6 2.04718 0.00001 0.00000 0.00001 0.00001 2.04720 R7 3.99595 0.00001 0.00000 0.00032 0.00032 3.99626 R8 2.05139 0.00001 0.00000 0.00002 0.00002 2.05141 R9 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04454 R10 2.60738 0.00001 0.00000 0.00000 0.00000 2.60738 R11 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R12 2.66661 0.00000 0.00000 -0.00001 -0.00001 2.66661 R13 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R14 2.60736 0.00001 0.00000 0.00002 0.00002 2.60738 R15 2.04452 0.00000 0.00000 0.00001 0.00001 2.04454 R16 2.05140 0.00000 0.00000 0.00000 0.00000 2.05141 A1 1.99327 0.00000 0.00000 -0.00002 -0.00002 1.99325 A2 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A3 1.57210 0.00000 0.00000 -0.00001 -0.00001 1.57209 A4 2.11017 0.00000 0.00000 -0.00004 -0.00004 2.11013 A5 1.56388 0.00000 0.00000 0.00013 0.00013 1.56401 A6 1.91784 0.00000 0.00000 0.00005 0.00005 1.91790 A7 2.11009 0.00000 0.00000 0.00004 0.00004 2.11013 A8 2.10575 0.00000 0.00000 -0.00001 -0.00001 2.10574 A9 1.91795 0.00000 0.00000 -0.00005 -0.00005 1.91790 A10 1.99324 0.00000 0.00000 0.00000 0.00000 1.99325 A11 1.56410 0.00000 0.00000 -0.00009 -0.00009 1.56401 A12 1.57203 0.00000 0.00000 0.00005 0.00005 1.57209 A13 1.52533 0.00000 0.00000 0.00004 0.00004 1.52537 A14 1.78134 0.00000 0.00000 0.00000 0.00000 1.78134 A15 1.74410 0.00000 0.00000 -0.00009 -0.00009 1.74401 A16 1.97861 0.00000 0.00000 0.00001 0.00001 1.97862 A17 2.12521 0.00000 0.00000 0.00000 0.00000 2.12521 A18 2.11111 0.00000 0.00000 0.00002 0.00002 2.11113 A19 2.09686 0.00000 0.00000 -0.00001 -0.00001 2.09686 A20 2.10682 0.00000 0.00000 0.00002 0.00002 2.10684 A21 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 A22 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A23 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A24 2.09687 0.00000 0.00000 -0.00001 -0.00001 2.09686 A25 1.74388 0.00000 0.00000 0.00013 0.00013 1.74401 A26 1.78136 0.00000 0.00000 -0.00002 -0.00002 1.78134 A27 1.52532 0.00000 0.00000 0.00005 0.00005 1.52537 A28 2.11117 0.00000 0.00000 -0.00004 -0.00004 2.11113 A29 2.12520 0.00000 0.00000 0.00000 0.00000 2.12521 A30 1.97864 0.00000 0.00000 -0.00003 -0.00003 1.97862 D1 2.71454 0.00000 0.00000 -0.00025 -0.00025 2.71429 D2 0.00035 0.00000 0.00000 -0.00035 -0.00035 0.00000 D3 -1.78809 0.00000 0.00000 -0.00038 -0.00038 -1.78847 D4 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D5 -2.71413 0.00000 0.00000 -0.00016 -0.00016 -2.71429 D6 1.78062 0.00000 0.00000 -0.00019 -0.00019 1.78043 D7 -1.78019 0.00000 0.00000 -0.00023 -0.00023 -1.78043 D8 1.78880 0.00000 0.00000 -0.00034 -0.00034 1.78847 D9 0.00037 0.00000 0.00000 -0.00037 -0.00037 0.00000 D10 1.23515 0.00000 0.00000 0.00034 0.00034 1.23549 D11 -0.94388 0.00000 0.00000 0.00034 0.00034 -0.94354 D12 -2.92215 0.00000 0.00000 0.00036 0.00036 -2.92179 D13 -3.05476 0.00000 0.00000 0.00032 0.00032 -3.05445 D14 1.04939 0.00000 0.00000 0.00032 0.00032 1.04971 D15 -0.92888 0.00000 0.00000 0.00034 0.00034 -0.92854 D16 -0.90916 0.00000 0.00000 0.00034 0.00034 -0.90882 D17 -3.08820 0.00000 0.00000 0.00034 0.00034 -3.08785 D18 1.21673 0.00000 0.00000 0.00036 0.00036 1.21709 D19 -1.21737 0.00000 0.00000 0.00028 0.00028 -1.21709 D20 3.08759 0.00000 0.00000 0.00026 0.00026 3.08785 D21 0.90854 0.00000 0.00000 0.00028 0.00028 0.90882 D22 0.92826 0.00000 0.00000 0.00028 0.00028 0.92854 D23 -1.04997 0.00000 0.00000 0.00026 0.00026 -1.04971 D24 3.05417 0.00000 0.00000 0.00028 0.00028 3.05445 D25 2.92151 0.00000 0.00000 0.00028 0.00028 2.92179 D26 0.94328 0.00000 0.00000 0.00026 0.00026 0.94354 D27 -1.23577 0.00000 0.00000 0.00028 0.00028 -1.23549 D28 1.91869 0.00000 0.00000 0.00002 0.00002 1.91871 D29 -1.04070 0.00000 0.00000 0.00001 0.00001 -1.04069 D30 -2.73954 0.00000 0.00000 0.00001 0.00001 -2.73953 D31 0.58426 0.00000 0.00000 -0.00001 -0.00001 0.58425 D32 -0.01227 0.00000 0.00000 0.00008 0.00008 -0.01219 D33 -2.97166 0.00000 0.00000 0.00006 0.00006 -2.97159 D34 2.96261 0.00000 0.00000 0.00001 0.00001 2.96261 D35 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 -2.96263 0.00000 0.00000 0.00002 0.00002 -2.96261 D38 1.04073 0.00000 0.00000 -0.00004 -0.00004 1.04069 D39 2.97158 0.00000 0.00000 0.00001 0.00001 2.97159 D40 -0.58406 0.00000 0.00000 -0.00019 -0.00019 -0.58425 D41 -1.91869 0.00000 0.00000 -0.00002 -0.00002 -1.91871 D42 0.01216 0.00000 0.00000 0.00003 0.00003 0.01219 D43 2.73970 0.00000 0.00000 -0.00017 -0.00017 2.73953 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000554 0.001800 YES RMS Displacement 0.000176 0.001200 YES Predicted change in Energy=-5.682365D-09 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) 1.3818 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1148 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0828 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0833 -DE/DX = 0.0 ! ! R7 R(4,7) 2.1146 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0855 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0819 -DE/DX = 0.0 ! ! R10 R(7,10) 1.3798 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0897 -DE/DX = 0.0 ! ! R12 R(10,12) 1.4111 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0897 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3798 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0819 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2059 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.6503 -DE/DX = 0.0 ! ! A3 A(2,1,14) 90.0747 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.9038 -DE/DX = 0.0 ! ! A5 A(3,1,14) 89.6037 -DE/DX = 0.0 ! ! A6 A(4,1,14) 109.8844 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.8991 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.6505 -DE/DX = 0.0 ! ! A9 A(1,4,7) 109.8902 -DE/DX = 0.0 ! ! A10 A(5,4,6) 114.2044 -DE/DX = 0.0 ! ! A11 A(5,4,7) 89.6163 -DE/DX = 0.0 ! ! A12 A(6,4,7) 90.0708 -DE/DX = 0.0 ! ! A13 A(4,7,8) 87.3952 -DE/DX = 0.0 ! ! A14 A(4,7,9) 102.0632 -DE/DX = 0.0 ! ! A15 A(4,7,10) 99.9298 -DE/DX = 0.0 ! ! A16 A(8,7,9) 113.3658 -DE/DX = 0.0 ! ! A17 A(8,7,10) 121.7655 -DE/DX = 0.0 ! ! A18 A(9,7,10) 120.9577 -DE/DX = 0.0 ! ! A19 A(7,10,11) 120.1414 -DE/DX = 0.0 ! ! A20 A(7,10,12) 120.7122 -DE/DX = 0.0 ! ! A21 A(11,10,12) 118.3422 -DE/DX = 0.0 ! ! A22 A(10,12,13) 118.3418 -DE/DX = 0.0 ! ! A23 A(10,12,14) 120.7125 -DE/DX = 0.0 ! ! A24 A(13,12,14) 120.1418 -DE/DX = 0.0 ! ! A25 A(1,14,12) 99.9168 -DE/DX = 0.0 ! ! A26 A(1,14,15) 102.0644 -DE/DX = 0.0 ! ! A27 A(1,14,16) 87.3944 -DE/DX = 0.0 ! ! A28 A(12,14,15) 120.9612 -DE/DX = 0.0 ! ! A29 A(12,14,16) 121.7651 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.3679 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 155.5317 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0202 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -102.4498 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 0.0033 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -155.5082 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) 102.0218 -DE/DX = 0.0 ! ! D7 D(14,1,4,5) -101.9975 -DE/DX = 0.0 ! ! D8 D(14,1,4,6) 102.491 -DE/DX = 0.0 ! ! D9 D(14,1,4,7) 0.021 -DE/DX = 0.0 ! ! D10 D(2,1,14,12) 70.769 -DE/DX = 0.0 ! ! D11 D(2,1,14,15) -54.0805 -DE/DX = 0.0 ! ! D12 D(2,1,14,16) -167.4267 -DE/DX = 0.0 ! ! D13 D(3,1,14,12) -175.025 -DE/DX = 0.0 ! ! D14 D(3,1,14,15) 60.1255 -DE/DX = 0.0 ! ! D15 D(3,1,14,16) -53.2207 -DE/DX = 0.0 ! ! D16 D(4,1,14,12) -52.0911 -DE/DX = 0.0 ! ! D17 D(4,1,14,15) -176.9406 -DE/DX = 0.0 ! ! D18 D(4,1,14,16) 69.7132 -DE/DX = 0.0 ! ! D19 D(1,4,7,8) -69.75 -DE/DX = 0.0 ! ! D20 D(1,4,7,9) 176.9058 -DE/DX = 0.0 ! ! D21 D(1,4,7,10) 52.0555 -DE/DX = 0.0 ! ! D22 D(5,4,7,8) 53.1855 -DE/DX = 0.0 ! ! D23 D(5,4,7,9) -60.1587 -DE/DX = 0.0 ! ! D24 D(5,4,7,10) 174.991 -DE/DX = 0.0 ! ! D25 D(6,4,7,8) 167.39 -DE/DX = 0.0 ! ! D26 D(6,4,7,9) 54.0458 -DE/DX = 0.0 ! ! D27 D(6,4,7,10) -70.8045 -DE/DX = 0.0 ! ! D28 D(4,7,10,11) 109.933 -DE/DX = 0.0 ! ! D29 D(4,7,10,12) -59.6276 -DE/DX = 0.0 ! ! D30 D(8,7,10,11) -156.9639 -DE/DX = 0.0 ! ! D31 D(8,7,10,12) 33.4755 -DE/DX = 0.0 ! ! D32 D(9,7,10,11) -0.7029 -DE/DX = 0.0 ! ! D33 D(9,7,10,12) -170.2635 -DE/DX = 0.0 ! ! D34 D(7,10,12,13) 169.7448 -DE/DX = 0.0 ! ! D35 D(7,10,12,14) -0.0018 -DE/DX = 0.0 ! ! D36 D(11,10,12,13) 0.0003 -DE/DX = 0.0 ! ! D37 D(11,10,12,14) -169.7464 -DE/DX = 0.0 ! ! D38 D(10,12,14,1) 59.6296 -DE/DX = 0.0 ! ! D39 D(10,12,14,15) 170.2591 -DE/DX = 0.0 ! ! D40 D(10,12,14,16) -33.4642 -DE/DX = 0.0 ! ! D41 D(13,12,14,1) -109.9331 -DE/DX = 0.0 ! ! D42 D(13,12,14,15) 0.6965 -DE/DX = 0.0 ! ! 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IF YOU WANT TIME, YOU MUST MAKE IT. -- CHARLES BIXTON Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 07 09:16:48 2017.