Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 28600. 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 14-Feb-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS _jmol.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.15809 1.12494 -0.26003 C 1.59455 -0.20228 -0.24221 C 0.17845 -1.39229 0.5184 C -0.93176 -1.08218 -0.2755 C -1.44855 0.2147 -0.29534 C -0.89743 1.2142 0.49528 H 1.46755 1.8213 0.5048 H 1.66569 -0.74793 -1.17906 H 0.64019 -2.36976 0.43531 H -1.29122 -1.80829 -1.00264 H -2.19358 0.47303 -1.04857 H -0.48491 1.00456 1.47423 H 0.27797 -0.95979 1.51189 H 2.33147 -0.50991 0.49416 H 0.82724 1.58388 -1.18048 H -1.16045 2.25044 0.34672 Add virtual bond connecting atoms C3 and C2 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3972 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0797 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0804 calculate D2E/DX2 analytically ! ! R4 R(2,3) 2.0 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0865 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0863 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3996 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0842 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0881 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3962 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0887 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3885 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0905 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0828 calculate D2E/DX2 analytically ! ! R15 R(6,16) 1.0794 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 120.9368 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 120.6644 calculate D2E/DX2 analytically ! ! A3 A(7,1,15) 114.6644 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 110.4177 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.1105 calculate D2E/DX2 analytically ! ! A6 A(1,2,14) 119.3122 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 94.3281 calculate D2E/DX2 analytically ! ! A8 A(3,2,14) 93.0971 calculate D2E/DX2 analytically ! ! A9 A(8,2,14) 113.4458 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 102.3617 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 101.8726 calculate D2E/DX2 analytically ! ! A12 A(2,3,13) 92.6353 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 119.6089 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 120.1573 calculate D2E/DX2 analytically ! ! A15 A(9,3,13) 112.9146 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 120.4946 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 119.5371 calculate D2E/DX2 analytically ! ! A18 A(5,4,10) 119.1979 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 120.9071 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 118.8644 calculate D2E/DX2 analytically ! ! A21 A(6,5,11) 119.602 calculate D2E/DX2 analytically ! ! A22 A(5,6,12) 121.78 calculate D2E/DX2 analytically ! ! A23 A(5,6,16) 121.0647 calculate D2E/DX2 analytically ! ! A24 A(12,6,16) 113.7745 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 99.8823 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,8) -152.6932 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,14) -6.0866 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,3) -103.0484 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,8) 4.3761 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,14) 150.9827 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 53.8406 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,9) 178.0997 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,13) -67.823 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,4) -69.4418 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,9) 54.8173 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,13) 168.8945 calculate D2E/DX2 analytically ! ! D13 D(14,2,3,4) 176.7486 calculate D2E/DX2 analytically ! ! D14 D(14,2,3,9) -58.9923 calculate D2E/DX2 analytically ! ! D15 D(14,2,3,13) 55.085 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,5) -61.266 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,10) 108.6009 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,5) -172.7844 calculate D2E/DX2 analytically ! ! D19 D(9,3,4,10) -2.9175 calculate D2E/DX2 analytically ! ! D20 D(13,3,4,5) 39.2072 calculate D2E/DX2 analytically ! ! D21 D(13,3,4,10) -150.9259 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,6) -1.7002 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,11) 169.1903 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,6) -171.6012 calculate D2E/DX2 analytically ! ! D25 D(10,4,5,11) -0.7107 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,12) -34.0651 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,16) 167.986 calculate D2E/DX2 analytically ! ! D28 D(11,5,6,12) 155.1108 calculate D2E/DX2 analytically ! ! D29 D(11,5,6,16) -2.8381 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 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 1.158093 1.124936 -0.260030 2 6 0 1.594547 -0.202275 -0.242211 3 6 0 0.178449 -1.392289 0.518403 4 6 0 -0.931760 -1.082183 -0.275502 5 6 0 -1.448553 0.214696 -0.295335 6 6 0 -0.897434 1.214195 0.495282 7 1 0 1.467548 1.821298 0.504798 8 1 0 1.665690 -0.747930 -1.179063 9 1 0 0.640192 -2.369760 0.435312 10 1 0 -1.291216 -1.808290 -1.002641 11 1 0 -2.193584 0.473026 -1.048571 12 1 0 -0.484914 1.004559 1.474230 13 1 0 0.277966 -0.959794 1.511891 14 1 0 2.331472 -0.509906 0.494163 15 1 0 0.827243 1.583884 -1.180483 16 1 0 -1.160445 2.250436 0.346719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397247 0.000000 3 C 2.811064 2.000000 0.000000 4 C 3.039589 2.675364 1.399648 0.000000 5 C 2.761229 3.071994 2.427284 1.396196 0.000000 6 C 2.191724 2.959772 2.819897 2.422527 1.388454 7 H 1.079650 2.160787 3.462528 3.846524 3.424183 8 H 2.147069 1.086505 2.347014 2.770360 3.377297 9 H 3.600642 2.463295 1.084233 2.152706 3.402369 10 H 3.892865 3.388977 2.155585 1.088656 2.148839 11 H 3.504358 3.931435 3.400198 2.146744 1.090491 12 H 2.391991 2.954112 2.664308 2.759660 2.164219 13 H 2.874096 2.320365 1.088106 2.161756 2.761587 14 H 2.149031 1.086251 2.326950 3.401260 3.928988 15 H 1.080430 2.158581 3.487801 3.319788 2.799537 16 H 2.647737 3.735319 3.884785 3.397912 2.153944 6 7 8 9 10 6 C 0.000000 7 H 2.441681 0.000000 8 H 3.636340 3.078243 0.000000 9 H 3.900336 4.272507 2.507625 0.000000 10 H 3.396212 4.801777 3.146233 2.472508 0.000000 11 H 2.147747 4.199367 4.049908 4.279442 2.453728 12 H 1.082802 2.327868 3.838786 3.705569 3.833684 13 H 2.672319 3.188074 3.035111 1.810589 3.083042 14 H 3.660377 2.486160 1.816482 2.514547 4.129176 15 H 2.432975 1.818386 2.477973 4.275170 4.003291 16 H 1.079371 2.667489 4.393774 4.959471 4.279151 11 12 13 14 15 11 H 0.000000 12 H 3.092993 0.000000 13 H 3.836339 2.107626 0.000000 14 H 4.880811 3.344573 2.335606 0.000000 15 H 3.221304 3.017428 3.744447 3.074264 0.000000 16 H 2.484632 1.811031 3.705702 4.453618 2.593750 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 -1.158093 -1.124936 -0.260030 2 6 0 -1.594547 0.202275 -0.242211 3 6 0 -0.178449 1.392289 0.518403 4 6 0 0.931760 1.082183 -0.275502 5 6 0 1.448553 -0.214696 -0.295335 6 6 0 0.897434 -1.214195 0.495282 7 1 0 -1.467548 -1.821298 0.504798 8 1 0 -1.665690 0.747930 -1.179063 9 1 0 -0.640192 2.369760 0.435312 10 1 0 1.291216 1.808290 -1.002641 11 1 0 2.193584 -0.473026 -1.048571 12 1 0 0.484914 -1.004559 1.474230 13 1 0 -0.277966 0.959794 1.511891 14 1 0 -2.331472 0.509906 0.494163 15 1 0 -0.827243 -1.583884 -1.180483 16 1 0 1.160445 -2.250436 0.346719 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4425722 3.8274120 2.4513868 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.188478305613 -2.125820974278 -0.491385363091 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 C2 Shell 2 SP 6 bf 5 - 8 -3.013256996230 0.382244283326 -0.457712333129 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 C3 Shell 3 SP 6 bf 9 - 12 -0.337219743272 2.631045009423 0.979639819709 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 C4 Shell 4 SP 6 bf 13 - 16 1.760771254614 2.045029731946 -0.520623205819 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 C5 Shell 5 SP 6 bf 17 - 20 2.737368649340 -0.405716342848 -0.558102144213 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 C6 Shell 6 SP 6 bf 21 - 24 1.695904793967 -2.294495789802 0.935947461791 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -2.773263421585 -3.441754481169 0.953930095671 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 H8 Shell 8 S 6 bf 26 - 26 -3.147697848699 1.413382787735 -2.228106040176 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 27 - 27 -1.209787675634 4.478197446244 0.822620585602 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 2.440044563347 3.417173148726 -1.894716776360 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 H11 Shell 11 S 6 bf 29 - 29 4.145273231190 -0.893889204371 -1.981511897643 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 H12 Shell 12 S 6 bf 30 - 30 0.916354944197 -1.898341212254 2.785891080127 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -0.525279566370 1.813747893508 2.857060056018 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 H14 Shell 14 S 6 bf 32 - 32 -4.405843464028 0.963582533910 0.933832858248 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -1.563262358870 -2.993106963376 -2.230789451284 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 2.192923679618 -4.252707455561 0.655204078311 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9096733811 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112759278697 A.U. after 16 cycles NFock= 15 Conv=0.33D-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 nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.71D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.48D-03 Max=4.14D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=6.66D-04 Max=7.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.53D-04 Max=1.37D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.17D-05 Max=1.40D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.01D-06 Max=1.88D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.28D-07 Max=7.60D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.77D-07 Max=2.12D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=3.03D-08 Max=2.17D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.00D-09 Max=2.83D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05456 -0.95194 -0.92084 -0.80677 -0.75137 Alpha occ. eigenvalues -- -0.65561 -0.61752 -0.58725 -0.52760 -0.51226 Alpha occ. eigenvalues -- -0.49807 -0.46588 -0.45998 -0.44037 -0.42967 Alpha occ. eigenvalues -- -0.33703 -0.31322 Alpha virt. eigenvalues -- 0.01160 0.03501 0.10053 0.18770 0.19182 Alpha virt. eigenvalues -- 0.20526 0.20982 0.21631 0.21704 0.22616 Alpha virt. eigenvalues -- 0.22968 0.23400 0.23928 0.24036 0.24313 Alpha virt. eigenvalues -- 0.24378 0.24945 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05456 -0.95194 -0.92084 -0.80677 -0.75137 1 1 C 1S 0.26447 0.47021 -0.22643 -0.15968 -0.40971 2 1PX 0.01873 -0.09354 -0.03273 0.07657 -0.05964 3 1PY 0.07724 0.12894 0.04358 -0.04087 0.27311 4 1PZ 0.01144 -0.00501 -0.00553 0.05751 0.00260 5 2 C 1S 0.28489 0.51779 0.01760 -0.10082 0.41144 6 1PX 0.06389 -0.00315 0.01133 0.02822 -0.13828 7 1PY -0.03633 -0.12748 0.12957 0.11689 0.23762 8 1PZ 0.01285 -0.00567 0.01838 0.06721 -0.00997 9 3 C 1S 0.36217 0.01553 0.47094 0.36065 -0.06842 10 1PX 0.07202 -0.12393 0.06666 -0.08357 -0.16967 11 1PY -0.07361 -0.00700 0.04246 0.05720 -0.03846 12 1PZ -0.05825 0.01881 -0.05332 0.12384 0.02547 13 4 C 1S 0.42936 -0.25164 0.31901 -0.27819 -0.16781 14 1PX -0.05761 -0.07393 -0.13972 -0.20992 0.04759 15 1PY -0.10004 0.09009 0.14852 0.12299 -0.12177 16 1PZ 0.05616 0.00402 0.06285 0.17333 -0.03113 17 5 C 1S 0.42137 -0.35369 -0.23620 -0.24937 0.19492 18 1PX -0.10576 0.01213 -0.00055 -0.06022 0.06841 19 1PY 0.04029 -0.03496 0.22780 -0.25817 -0.09455 20 1PZ 0.05712 -0.02142 -0.05951 0.17345 -0.01254 21 6 C 1S 0.33144 -0.17260 -0.45114 0.38567 0.02180 22 1PX 0.00533 -0.09435 -0.03770 -0.01293 0.14028 23 1PY 0.10877 -0.07971 0.00009 -0.09648 0.07388 24 1PZ -0.05467 0.04567 0.05022 0.11159 -0.06181 25 7 H 1S 0.10690 0.19202 -0.12325 -0.04291 -0.29065 26 8 H 1S 0.12242 0.21110 0.03838 -0.04686 0.27137 27 9 H 1S 0.12889 0.03163 0.22812 0.21266 -0.00501 28 10 H 1S 0.14230 -0.09955 0.15179 -0.18423 -0.10348 29 11 H 1S 0.13882 -0.14662 -0.11451 -0.16887 0.13469 30 12 H 1S 0.15322 -0.04177 -0.17544 0.23915 -0.05058 31 13 H 1S 0.16538 0.02719 0.17311 0.23305 0.00023 32 14 H 1S 0.11620 0.22519 0.03360 -0.00684 0.28656 33 15 H 1S 0.11285 0.17857 -0.12418 -0.07788 -0.27237 34 16 H 1S 0.11374 -0.05665 -0.22169 0.22291 -0.01180 6 7 8 9 10 O O O O O Eigenvalues -- -0.65561 -0.61752 -0.58725 -0.52760 -0.51226 1 1 C 1S -0.13485 0.02581 -0.00472 -0.01855 0.01929 2 1PX 0.00007 0.02312 -0.17561 0.15378 -0.05279 3 1PY 0.09968 -0.10943 -0.10489 -0.13559 0.54455 4 1PZ 0.02314 -0.13204 0.42616 -0.23973 -0.03593 5 2 C 1S 0.14106 -0.00953 -0.00019 -0.01875 0.03226 6 1PX -0.06235 -0.03567 -0.21175 0.02936 0.29231 7 1PY 0.06458 0.08808 -0.03060 0.20210 -0.46198 8 1PZ -0.08078 -0.12716 0.42502 -0.21216 -0.00285 9 3 C 1S -0.23412 0.06565 -0.02037 -0.00324 0.04069 10 1PX 0.16958 -0.11590 -0.10389 -0.23637 0.04911 11 1PY -0.04479 0.33397 0.05158 -0.02394 -0.10472 12 1PZ -0.26462 -0.13662 0.16426 0.31199 0.17741 13 4 C 1S 0.28579 -0.00451 0.03591 -0.02993 -0.00232 14 1PX -0.00021 0.02101 0.21422 0.29289 0.05829 15 1PY 0.19532 0.32397 0.05209 -0.19212 0.09001 16 1PZ -0.11966 -0.22406 -0.12760 -0.14734 -0.02133 17 5 C 1S -0.28206 0.01175 0.01082 -0.01406 -0.04015 18 1PX -0.12714 0.24044 0.16743 0.08064 0.17779 19 1PY 0.12682 -0.22190 0.12000 0.33836 0.00378 20 1PZ 0.10841 -0.24384 -0.11440 -0.14378 -0.13909 21 6 C 1S 0.23948 0.05045 0.00125 -0.00480 0.00760 22 1PX -0.09419 0.13367 -0.04087 -0.19817 0.02949 23 1PY -0.18025 -0.30700 -0.12320 -0.12137 -0.19458 24 1PZ 0.24075 -0.16591 0.16500 0.32627 0.07884 25 7 H 1S -0.08727 -0.00468 0.28024 -0.08552 -0.25343 26 8 H 1S 0.13694 0.10474 -0.24230 0.18765 -0.17026 27 9 H 1S -0.17409 0.27044 0.04402 0.04495 -0.08138 28 10 H 1S 0.26986 0.24111 0.14646 0.03418 0.06902 29 11 H 1S -0.25598 0.25812 0.11700 0.04853 0.13907 30 12 H 1S 0.23763 -0.15011 0.11324 0.24949 0.03093 31 13 H 1S -0.25030 -0.13658 0.10155 0.23149 0.16503 32 14 H 1S 0.06336 -0.02558 0.28580 -0.07213 -0.22621 33 15 H 1S -0.10606 0.12788 -0.24637 0.20522 -0.14838 34 16 H 1S 0.19360 0.25420 0.05949 0.02084 0.13313 11 12 13 14 15 O O O O O Eigenvalues -- -0.49807 -0.46588 -0.45998 -0.44037 -0.42967 1 1 C 1S 0.03419 -0.00329 0.00064 0.00915 0.00106 2 1PX -0.03960 0.19415 -0.19771 -0.21068 0.12761 3 1PY 0.17085 0.08659 -0.08223 0.06873 0.05232 4 1PZ 0.03503 0.27291 0.20695 -0.03739 -0.35901 5 2 C 1S -0.01358 -0.00368 0.00268 -0.00535 -0.00133 6 1PX 0.07968 0.34155 0.00762 -0.13443 -0.15009 7 1PY -0.16456 0.08762 0.02243 -0.18536 -0.06033 8 1PZ -0.06193 0.07990 -0.32650 -0.07912 0.37065 9 3 C 1S -0.04003 0.03334 0.04848 0.00462 0.01751 10 1PX -0.21768 -0.28808 0.23426 -0.00627 0.09200 11 1PY 0.41278 -0.02364 0.02302 0.36284 0.08096 12 1PZ -0.06389 -0.32806 -0.16476 -0.02672 -0.25679 13 4 C 1S -0.06975 -0.05118 -0.04711 0.04116 -0.01735 14 1PX 0.15647 -0.22984 -0.15208 0.17472 -0.16456 15 1PY 0.11527 -0.30618 0.01770 -0.32704 -0.04800 16 1PZ -0.17309 -0.20371 0.28613 0.23019 0.14868 17 5 C 1S 0.05834 0.00838 0.05614 0.04743 0.02177 18 1PX -0.04228 -0.20944 0.35901 -0.07127 0.15263 19 1PY -0.07062 0.11200 0.01224 0.36048 0.05149 20 1PZ 0.18089 -0.30665 -0.10734 0.19245 -0.14218 21 6 C 1S 0.05347 -0.01217 -0.05579 0.00211 -0.01677 22 1PX -0.06366 -0.27545 0.00343 0.17597 -0.10643 23 1PY 0.45948 -0.14270 0.01206 -0.27511 0.00742 24 1PZ 0.18611 -0.06268 0.33975 -0.02850 0.24886 25 7 H 1S -0.03786 0.07025 0.21020 -0.00731 -0.26656 26 8 H 1S -0.02645 -0.02280 0.22926 -0.01919 -0.27976 27 9 H 1S 0.33049 0.12012 -0.02525 0.27598 0.05405 28 10 H 1S 0.14393 -0.14627 -0.21099 -0.23706 -0.17036 29 11 H 1S -0.06918 0.03712 0.28887 -0.19552 0.17776 30 12 H 1S 0.21867 0.00814 0.20867 -0.14160 0.18549 31 13 H 1S -0.15110 -0.18020 -0.11028 -0.15779 -0.19549 32 14 H 1S -0.11161 -0.11948 -0.18381 -0.01915 0.27544 33 15 H 1S -0.07679 -0.15269 -0.16810 -0.04707 0.26403 34 16 H 1S -0.33453 0.05471 -0.07881 0.25647 -0.06468 16 17 18 19 20 O O V V V Eigenvalues -- -0.33703 -0.31322 0.01160 0.03501 0.10053 1 1 C 1S 0.05710 0.03896 0.07791 -0.02844 -0.04870 2 1PX 0.13067 0.52349 0.49402 -0.24960 -0.31772 3 1PY -0.04300 0.10916 0.08106 -0.04679 -0.04781 4 1PZ 0.01904 0.21643 0.19915 -0.09807 -0.12972 5 2 C 1S 0.04723 0.07498 0.00136 0.10692 0.08542 6 1PX 0.41635 0.12734 -0.05152 0.43133 0.34140 7 1PY 0.20622 0.13437 -0.01763 0.24757 0.19707 8 1PZ 0.20001 0.05661 -0.01826 0.20530 0.16739 9 3 C 1S 0.02311 -0.07916 -0.07387 -0.07291 -0.07657 10 1PX -0.27263 0.22995 0.31637 0.18902 0.33433 11 1PY -0.20592 0.20937 0.23475 0.16298 0.24719 12 1PZ -0.22137 0.11064 0.21637 0.13597 0.19668 13 4 C 1S 0.00880 0.00345 -0.00695 0.01674 -0.05414 14 1PX 0.13227 0.33290 -0.29058 0.21460 -0.26743 15 1PY 0.03745 0.17744 -0.15954 0.07000 -0.11010 16 1PZ 0.06099 0.39542 -0.30627 0.19761 -0.31189 17 5 C 1S 0.00244 0.00250 0.00065 -0.01641 0.04799 18 1PX 0.36668 0.11822 -0.02328 -0.40810 0.26561 19 1PY 0.10408 0.04551 0.02472 -0.12446 0.10221 20 1PZ 0.40113 0.05566 -0.02346 -0.38105 0.28105 21 6 C 1S -0.06082 0.01046 -0.07974 -0.02464 0.03998 22 1PX 0.40710 -0.34278 0.45604 0.28189 -0.31187 23 1PY -0.01141 -0.02529 0.01590 0.02790 -0.02058 24 1PZ 0.15605 -0.22105 0.23874 0.15739 -0.14838 25 7 H 1S 0.04226 -0.03150 0.01803 0.05370 0.00696 26 8 H 1S -0.05228 0.06557 0.05988 -0.00334 0.00243 27 9 H 1S -0.03454 0.02703 0.01480 -0.00260 -0.02221 28 10 H 1S 0.03696 -0.03581 -0.02426 -0.02953 -0.00893 29 11 H 1S -0.05156 0.04024 -0.03822 -0.00913 -0.00433 30 12 H 1S -0.07077 -0.06346 -0.02837 0.06595 -0.01976 31 13 H 1S -0.07713 -0.07489 0.05127 -0.06495 0.01911 32 14 H 1S -0.04644 0.04925 0.07599 -0.01401 0.00612 33 15 H 1S 0.07320 -0.03191 0.02092 0.04498 0.01025 34 16 H 1S 0.04542 -0.02051 0.00554 -0.00446 0.02156 21 22 23 24 25 V V V V V Eigenvalues -- 0.18770 0.19182 0.20526 0.20982 0.21631 1 1 C 1S 0.02239 0.00514 0.25682 -0.01786 0.02609 2 1PX -0.01143 -0.01230 -0.13828 0.13740 -0.00568 3 1PY 0.04082 0.00940 0.60309 0.07597 0.01443 4 1PZ 0.00352 0.00264 0.03543 -0.37045 -0.03370 5 2 C 1S -0.01476 -0.00634 -0.22479 -0.03033 -0.00290 6 1PX -0.01293 -0.02161 -0.27450 0.18745 -0.01831 7 1PY 0.04354 0.00605 0.58037 0.05061 0.03857 8 1PZ 0.00475 -0.00366 -0.02269 -0.42780 -0.04508 9 3 C 1S -0.10079 0.15872 0.02535 -0.01210 0.13146 10 1PX -0.29776 0.19844 -0.00119 -0.01847 0.23572 11 1PY 0.18501 0.02643 0.01198 0.03278 -0.34607 12 1PZ 0.13647 -0.30533 -0.00873 -0.02542 0.11934 13 4 C 1S -0.05656 -0.13677 0.02124 0.00934 -0.25112 14 1PX -0.35975 0.24996 0.01597 0.00009 0.08689 15 1PY 0.45942 0.17213 -0.05198 0.01543 -0.08688 16 1PZ 0.14004 -0.26860 -0.00809 0.00361 -0.04777 17 5 C 1S 0.12107 -0.04895 -0.00488 0.02335 -0.22130 18 1PX -0.18647 0.19281 0.02027 -0.00507 -0.03226 19 1PY 0.47813 0.31541 -0.05999 -0.01333 0.18964 20 1PZ 0.01868 -0.29526 0.01144 0.00987 -0.03697 21 6 C 1S 0.01942 0.16670 -0.02467 -0.01965 0.13392 22 1PX 0.01629 0.16526 -0.00066 -0.00087 -0.04062 23 1PY 0.21061 0.25553 -0.02875 -0.03114 0.38255 24 1PZ 0.02412 -0.28679 0.00463 -0.00635 0.10226 25 7 H 1S 0.00754 -0.00172 0.11449 0.38281 0.02412 26 8 H 1S -0.00481 -0.00612 -0.15089 -0.38814 -0.05647 27 9 H 1S -0.23776 -0.10680 -0.03868 -0.03163 0.30923 28 10 H 1S -0.05955 -0.30612 0.01016 -0.01288 0.18841 29 11 H 1S 0.18614 -0.25164 -0.01864 -0.00957 0.20480 30 12 H 1S -0.09799 0.14141 0.01667 0.02276 -0.28538 31 13 H 1S 0.02319 0.19809 0.00138 0.04445 -0.31885 32 14 H 1S -0.02167 -0.00467 -0.15158 0.43880 0.02231 33 15 H 1S 0.00630 0.00465 0.12516 -0.34304 -0.04365 34 16 H 1S 0.22582 0.03281 -0.00389 -0.01433 0.28410 26 27 28 29 30 V V V V V Eigenvalues -- 0.21704 0.22616 0.22968 0.23400 0.23928 1 1 C 1S 0.00785 0.08244 -0.08823 -0.41610 0.07344 2 1PX -0.01698 -0.04716 -0.01347 0.12773 0.00757 3 1PY 0.00925 -0.00058 0.09306 0.03459 -0.00076 4 1PZ -0.01760 0.02782 0.01739 -0.07374 -0.05258 5 2 C 1S -0.01156 -0.11097 -0.11875 0.47744 0.00890 6 1PX 0.02218 0.05429 0.05163 -0.16315 -0.03279 7 1PY 0.01959 0.01507 -0.03215 -0.02139 0.04961 8 1PZ -0.00360 -0.00322 0.02892 0.03297 0.02941 9 3 C 1S -0.21292 -0.22378 -0.39205 -0.04262 -0.15558 10 1PX -0.19625 0.00008 0.09518 0.02360 0.09361 11 1PY -0.08084 0.07705 -0.17519 0.01500 -0.33904 12 1PZ 0.32018 -0.20520 -0.14197 -0.01348 0.12578 13 4 C 1S 0.37065 0.29774 -0.07309 0.07625 0.05329 14 1PX -0.20547 0.14485 -0.09532 0.03287 -0.01937 15 1PY -0.09654 -0.02086 0.05263 0.01275 0.40547 16 1PZ 0.14037 -0.12638 0.09822 -0.06097 -0.17241 17 5 C 1S -0.35406 -0.35231 0.09668 -0.08488 0.30656 18 1PX 0.25275 -0.12371 -0.02859 -0.04643 -0.06666 19 1PY 0.07698 -0.09622 0.00155 -0.01699 0.07373 20 1PZ -0.18865 0.16741 0.03819 0.07453 0.02067 21 6 C 1S 0.21914 0.12072 -0.38029 -0.02554 0.11968 22 1PX 0.19256 -0.04514 0.00959 -0.01028 -0.03283 23 1PY 0.10715 0.10246 0.10274 0.02125 -0.26779 24 1PZ -0.34588 0.12292 -0.15334 -0.01432 0.13875 25 7 H 1S 0.01142 -0.08658 0.08162 0.39351 -0.01052 26 8 H 1S 0.00030 0.06810 0.11023 -0.30551 -0.00595 27 9 H 1S 0.18704 0.07239 0.42066 0.04137 0.40088 28 10 H 1S -0.07767 -0.34005 0.10158 -0.10624 -0.35610 29 11 H 1S 0.00660 0.42475 -0.03584 0.12709 -0.13421 30 12 H 1S 0.20458 -0.25885 0.34307 0.00774 -0.14531 31 13 H 1S -0.18727 0.37377 0.28711 0.05523 -0.08939 32 14 H 1S 0.01166 0.09951 0.08567 -0.43420 -0.05505 33 15 H 1S -0.01497 -0.02544 0.10675 0.21949 -0.08652 34 16 H 1S -0.17682 0.03054 0.32763 0.02184 -0.26511 31 32 33 34 V V V V Eigenvalues -- 0.24036 0.24313 0.24378 0.24945 1 1 C 1S 0.02382 -0.08851 -0.39093 0.08695 2 1PX 0.00388 0.12927 -0.10351 0.01845 3 1PY -0.04747 0.18672 0.23607 -0.03812 4 1PZ 0.02480 -0.40161 0.25471 0.00370 5 2 C 1S 0.05057 -0.24108 -0.23500 -0.02411 6 1PX 0.00034 -0.06241 0.17785 -0.01700 7 1PY 0.00900 -0.14545 -0.15965 0.00101 8 1PZ -0.04041 0.40138 -0.14488 -0.01344 9 3 C 1S 0.00513 0.07231 0.11516 0.27377 10 1PX -0.12687 -0.03324 -0.03084 0.02063 11 1PY 0.02862 0.01642 -0.04123 -0.06717 12 1PZ 0.15009 0.01886 0.07522 0.16144 13 4 C 1S 0.33429 0.03793 0.03222 0.07946 14 1PX 0.01781 0.03231 0.04501 0.15697 15 1PY 0.02370 -0.01329 0.06657 0.11666 16 1PZ -0.05615 -0.02100 -0.06388 -0.24439 17 5 C 1S 0.12193 -0.01793 0.01965 -0.07516 18 1PX 0.22246 0.02661 0.00167 -0.20258 19 1PY -0.30707 -0.03446 0.00331 -0.03851 20 1PZ -0.15560 -0.00928 0.01241 0.26320 21 6 C 1S -0.18904 0.01741 0.06672 -0.34508 22 1PX -0.18874 -0.02953 -0.03640 0.06045 23 1PY 0.30787 0.03321 -0.03655 -0.05679 24 1PZ 0.21176 0.03225 0.03777 -0.19657 25 7 H 1S -0.05698 0.43250 0.19449 -0.08433 26 8 H 1S -0.06201 0.51359 0.11328 0.01333 27 9 H 1S -0.04937 -0.07329 -0.04988 -0.09542 28 10 H 1S -0.27080 -0.04023 -0.10455 -0.28069 29 11 H 1S -0.35575 -0.01381 -0.00747 0.28912 30 12 H 1S -0.14450 -0.05479 -0.07991 0.42300 31 13 H 1S -0.10947 -0.06209 -0.15203 -0.33945 32 14 H 1S -0.01101 -0.08249 0.35989 0.02307 33 15 H 1S -0.01514 -0.21689 0.55880 -0.07859 34 16 H 1S 0.44783 0.02509 -0.06980 0.13289 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12261 2 1PX 0.00416 1.01508 3 1PY -0.05790 0.00973 1.02651 4 1PZ -0.00777 -0.03843 -0.00519 1.11574 5 2 C 1S 0.29835 -0.07004 0.48823 0.04098 1.11699 6 1PX 0.21506 0.45772 0.32533 0.17883 -0.02938 7 1PY -0.44902 0.42480 -0.52982 0.07241 0.04869 8 1PZ 0.02023 0.19621 0.03763 0.17788 -0.00583 9 3 C 1S -0.00409 -0.02929 -0.01011 -0.01369 0.03676 10 1PX -0.00882 -0.00940 0.01731 -0.00061 -0.12776 11 1PY 0.00221 -0.00767 0.01937 0.00006 -0.11882 12 1PZ -0.01147 -0.02657 0.00739 -0.01095 -0.09205 13 4 C 1S -0.00679 -0.01363 -0.00477 -0.00563 -0.00207 14 1PX 0.03773 0.21865 0.04426 0.08626 0.01704 15 1PY 0.02113 0.11725 0.02038 0.04765 0.01142 16 1PZ 0.03391 0.21122 0.03950 0.08200 0.02245 17 5 C 1S -0.00190 -0.00213 0.00045 0.00470 -0.00699 18 1PX 0.01693 0.00340 -0.02161 0.00497 0.04599 19 1PY 0.00259 -0.00349 -0.00326 -0.00620 0.01036 20 1PZ 0.01874 -0.00774 -0.02084 0.00083 0.03599 21 6 C 1S 0.01230 0.13333 0.02516 0.04746 -0.00414 22 1PX -0.11823 -0.49901 -0.06953 -0.20386 -0.00849 23 1PY 0.00783 -0.00056 0.01132 -0.00437 -0.00658 24 1PZ -0.06363 -0.25154 -0.03079 -0.10311 -0.01312 25 7 H 1S 0.55774 -0.23367 -0.50269 0.59332 -0.01118 26 8 H 1S -0.00745 -0.01706 -0.01615 0.00000 0.54913 27 9 H 1S 0.01160 -0.01619 0.01422 -0.00391 -0.00631 28 10 H 1S 0.00348 0.00493 0.00141 0.00201 0.00711 29 11 H 1S 0.00522 0.03132 0.00749 0.01105 0.00403 30 12 H 1S 0.00526 0.01988 0.00692 0.01178 -0.00954 31 13 H 1S -0.00992 -0.05917 -0.01219 -0.02118 0.00413 32 14 H 1S -0.01009 -0.02214 -0.02016 -0.02105 0.54953 33 15 H 1S 0.55723 0.25692 -0.32159 -0.69998 -0.00886 34 16 H 1S -0.00472 -0.00712 -0.00298 -0.00190 0.00814 6 7 8 9 10 6 1PX 1.02734 7 1PY -0.01175 1.01093 8 1PZ -0.03562 -0.02367 1.11436 9 3 C 1S 0.16257 0.09284 0.07241 1.12268 10 1PX -0.32264 -0.21736 -0.17423 -0.03572 0.98598 11 1PY -0.28726 -0.16171 -0.14089 0.01846 -0.03840 12 1PZ -0.22229 -0.14398 -0.10288 0.03598 -0.00746 13 4 C 1S -0.00370 -0.00192 0.00554 0.28734 0.40548 14 1PX -0.01302 0.01598 0.00139 -0.42991 -0.13029 15 1PY -0.00936 0.01133 0.00864 0.07413 0.27478 16 1PZ -0.02662 0.01219 0.00312 0.23588 0.60235 17 5 C 1S -0.01254 -0.00467 -0.00592 -0.00254 -0.00623 18 1PX 0.16500 0.09122 0.07597 -0.00418 0.00493 19 1PY 0.04471 0.02168 0.01791 -0.00885 -0.02891 20 1PZ 0.13876 0.07705 0.06174 -0.01584 -0.02183 21 6 C 1S -0.02503 -0.00896 -0.01121 -0.03546 0.02325 22 1PX 0.02410 -0.01969 0.00462 0.06195 -0.19757 23 1PY -0.00409 -0.00020 -0.00164 -0.01318 -0.01238 24 1PZ -0.00694 -0.01864 -0.00772 0.02567 -0.09718 25 7 H 1S -0.01872 0.01157 -0.01715 0.01054 -0.02603 26 8 H 1S -0.02695 0.40129 -0.71084 0.00493 -0.00726 27 9 H 1S -0.00431 0.00017 -0.00142 0.54927 -0.34000 28 10 H 1S 0.02629 0.01213 0.01088 -0.01356 -0.01510 29 11 H 1S 0.00265 0.00133 0.00193 0.03958 0.06920 30 12 H 1S -0.03991 -0.02180 -0.01651 0.00441 0.00636 31 13 H 1S 0.01495 0.00234 0.00661 0.54819 -0.07486 32 14 H 1S -0.53491 0.21897 0.57511 -0.00127 -0.02057 33 15 H 1S -0.01772 0.00857 0.00395 0.01142 -0.02790 34 16 H 1S 0.00322 -0.01110 -0.00038 0.01346 -0.00690 11 12 13 14 15 11 1PY 1.07138 12 1PZ -0.05500 1.06763 13 4 C 1S -0.10696 -0.26708 1.10133 14 1PX 0.29800 0.50866 0.03743 0.99303 15 1PY 0.16837 0.00589 0.04971 0.02828 1.02093 16 1PZ 0.09015 0.04470 -0.03068 0.01017 -0.01904 17 5 C 1S 0.01099 -0.00814 0.29187 0.19438 -0.45202 18 1PX 0.01438 -0.01484 -0.16558 0.26662 0.34890 19 1PY 0.01054 -0.00387 0.46300 0.36649 -0.49946 20 1PZ -0.00708 -0.01528 0.03926 0.26689 0.07864 21 6 C 1S 0.03917 0.01650 -0.00267 -0.00940 0.00492 22 1PX -0.15823 -0.13261 0.00160 -0.00021 0.01848 23 1PY -0.00436 -0.00050 -0.01239 -0.02534 0.01477 24 1PZ -0.08327 -0.10800 -0.00949 -0.01734 -0.00954 25 7 H 1S -0.02464 -0.02019 0.00198 -0.00836 -0.00581 26 8 H 1S -0.00503 -0.00706 -0.00007 0.02773 0.01543 27 9 H 1S 0.74089 -0.08782 -0.01304 0.01750 0.00413 28 10 H 1S 0.00231 0.02081 0.56817 0.25986 0.53151 29 11 H 1S -0.00241 -0.02125 -0.01935 -0.01313 0.01607 30 12 H 1S -0.01432 0.00260 -0.01596 -0.04609 -0.00227 31 13 H 1S -0.35442 0.72747 0.00170 0.03148 0.00680 32 14 H 1S -0.00718 -0.00942 0.01137 0.02586 0.02179 33 15 H 1S -0.02569 -0.01786 0.00170 -0.00309 -0.00047 34 16 H 1S -0.01271 -0.00158 0.04797 0.02972 -0.05745 16 17 18 19 20 16 1PZ 1.05919 17 5 C 1S 0.02065 1.09920 18 1PX 0.26783 0.05784 1.02221 19 1PY 0.10364 -0.00882 -0.01505 0.97547 20 1PZ 0.36064 -0.03593 -0.01836 0.01751 1.04271 21 6 C 1S -0.01631 0.29531 -0.23858 -0.35812 0.25523 22 1PX -0.02374 0.20944 0.35360 -0.14008 0.50526 23 1PY -0.01010 0.36239 -0.17832 -0.27125 0.33956 24 1PZ -0.02118 -0.26689 0.38229 0.35047 0.05736 25 7 H 1S -0.00886 0.00662 0.02537 0.00299 0.02687 26 8 H 1S 0.02431 0.00157 -0.00301 -0.00206 -0.00250 27 9 H 1S -0.00060 0.04749 -0.02385 0.05886 0.00759 28 10 H 1S -0.54076 -0.01897 -0.00019 -0.01976 -0.01053 29 11 H 1S -0.00889 0.56613 0.54319 -0.19109 -0.55948 30 12 H 1S -0.04092 0.00100 0.02543 0.01710 0.00111 31 13 H 1S 0.00447 -0.01461 -0.03693 -0.02918 -0.04125 32 14 H 1S 0.04164 0.00245 -0.01200 -0.00237 -0.01055 33 15 H 1S -0.00160 0.00059 0.02222 0.00484 0.01704 34 16 H 1S 0.01180 -0.01369 0.01092 0.00834 -0.00559 21 22 23 24 25 21 6 C 1S 1.12516 22 1PX -0.01599 1.00841 23 1PY -0.04036 -0.03216 1.07122 24 1PZ 0.03455 -0.03231 0.03882 1.07841 25 7 H 1S -0.00068 -0.01727 -0.00645 -0.00913 0.86392 26 8 H 1S 0.00968 -0.04369 0.00088 -0.02208 0.07363 27 9 H 1S 0.01421 -0.01927 0.00507 -0.00350 -0.00201 28 10 H 1S 0.04175 0.04505 0.04834 -0.02165 0.00215 29 11 H 1S -0.01325 -0.00930 -0.01273 0.02051 -0.00006 30 12 H 1S 0.55393 -0.32316 0.18150 0.71924 0.00740 31 13 H 1S 0.00493 -0.00968 0.01477 0.00130 0.00612 32 14 H 1S 0.01077 -0.04827 0.00135 -0.02469 -0.02578 33 15 H 1S 0.00616 -0.01186 -0.00209 -0.00910 -0.01051 34 16 H 1S 0.55574 0.21274 -0.77543 -0.13408 0.00682 26 27 28 29 30 26 8 H 1S 0.85788 27 9 H 1S 0.00377 0.86844 28 10 H 1S 0.00650 -0.01961 0.86137 29 11 H 1S 0.00347 -0.01250 -0.01584 0.86357 30 12 H 1S 0.00288 0.00178 0.00714 0.07516 0.85139 31 13 H 1S 0.00718 -0.00592 0.07252 0.00736 0.04742 32 14 H 1S -0.00927 0.00523 -0.00027 0.00390 0.00574 33 15 H 1S -0.02617 -0.00283 0.00329 0.00597 0.00092 34 16 H 1S -0.00248 0.00137 -0.01282 -0.01922 -0.00578 31 32 33 34 31 13 H 1S 0.85389 32 14 H 1S -0.00001 0.86312 33 15 H 1S 0.00220 0.07272 0.85699 34 16 H 1S 0.00018 -0.00262 0.00672 0.86495 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12261 2 1PX 0.00000 1.01508 3 1PY 0.00000 0.00000 1.02651 4 1PZ 0.00000 0.00000 0.00000 1.11574 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11699 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 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 5 C 1S 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1PX 0.00000 0.00000 0.00000 0.00000 0.98598 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 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 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.07138 12 1PZ 0.00000 1.06763 13 4 C 1S 0.00000 0.00000 1.10133 14 1PX 0.00000 0.00000 0.00000 0.99303 15 1PY 0.00000 0.00000 0.00000 0.00000 1.02093 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.05919 17 5 C 1S 0.00000 1.09920 18 1PX 0.00000 0.00000 1.02221 19 1PY 0.00000 0.00000 0.00000 0.97547 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04271 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.12516 22 1PX 0.00000 1.00841 23 1PY 0.00000 0.00000 1.07122 24 1PZ 0.00000 0.00000 0.00000 1.07841 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86392 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85788 27 9 H 1S 0.00000 0.86844 28 10 H 1S 0.00000 0.00000 0.86137 29 11 H 1S 0.00000 0.00000 0.00000 0.86357 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.85139 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.85389 32 14 H 1S 0.00000 0.86312 33 15 H 1S 0.00000 0.00000 0.85699 34 16 H 1S 0.00000 0.00000 0.00000 0.86495 Gross orbital populations: 1 1 1 C 1S 1.12261 2 1PX 1.01508 3 1PY 1.02651 4 1PZ 1.11574 5 2 C 1S 1.11699 6 1PX 1.02734 7 1PY 1.01093 8 1PZ 1.11436 9 3 C 1S 1.12268 10 1PX 0.98598 11 1PY 1.07138 12 1PZ 1.06763 13 4 C 1S 1.10133 14 1PX 0.99303 15 1PY 1.02093 16 1PZ 1.05919 17 5 C 1S 1.09920 18 1PX 1.02221 19 1PY 0.97547 20 1PZ 1.04271 21 6 C 1S 1.12516 22 1PX 1.00841 23 1PY 1.07122 24 1PZ 1.07841 25 7 H 1S 0.86392 26 8 H 1S 0.85788 27 9 H 1S 0.86844 28 10 H 1S 0.86137 29 11 H 1S 0.86357 30 12 H 1S 0.85139 31 13 H 1S 0.85389 32 14 H 1S 0.86312 33 15 H 1S 0.85699 34 16 H 1S 0.86495 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.279939 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.269604 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.247670 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.174470 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.139593 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.283198 7 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.863920 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857879 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.868443 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861374 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.863573 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851389 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.853890 0.000000 0.000000 0.000000 14 H 0.000000 0.863125 0.000000 0.000000 15 H 0.000000 0.000000 0.856987 0.000000 16 H 0.000000 0.000000 0.000000 0.864947 Mulliken charges: 1 1 C -0.279939 2 C -0.269604 3 C -0.247670 4 C -0.174470 5 C -0.139593 6 C -0.283198 7 H 0.136080 8 H 0.142121 9 H 0.131557 10 H 0.138626 11 H 0.136427 12 H 0.148611 13 H 0.146110 14 H 0.136875 15 H 0.143013 16 H 0.135053 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000846 2 C 0.009392 3 C 0.029998 4 C -0.035844 5 C -0.003166 6 C 0.000466 APT charges: 1 1 C -0.279939 2 C -0.269604 3 C -0.247670 4 C -0.174470 5 C -0.139593 6 C -0.283198 7 H 0.136080 8 H 0.142121 9 H 0.131557 10 H 0.138626 11 H 0.136427 12 H 0.148611 13 H 0.146110 14 H 0.136875 15 H 0.143013 16 H 0.135053 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000846 2 C 0.009392 3 C 0.029998 4 C -0.035844 5 C -0.003166 6 C 0.000466 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6096 Y= -0.0989 Z= 0.1365 Tot= 0.6324 N-N= 1.439096733811D+02 E-N=-2.459179199865D+02 KE=-2.101604342735D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.054559 -1.072891 2 O -0.951941 -0.971077 3 O -0.920842 -0.938077 4 O -0.806773 -0.819505 5 O -0.751373 -0.777000 6 O -0.655609 -0.679903 7 O -0.617522 -0.612077 8 O -0.587247 -0.585970 9 O -0.527595 -0.498706 10 O -0.512261 -0.493091 11 O -0.498065 -0.501456 12 O -0.465877 -0.461565 13 O -0.459978 -0.474922 14 O -0.440374 -0.447533 15 O -0.429667 -0.456566 16 O -0.337030 -0.366320 17 O -0.313219 -0.351362 18 V 0.011596 -0.263816 19 V 0.035010 -0.251342 20 V 0.100532 -0.217306 21 V 0.187702 -0.164325 22 V 0.191815 -0.182598 23 V 0.205263 -0.152107 24 V 0.209820 -0.236407 25 V 0.216306 -0.217814 26 V 0.217038 -0.186760 27 V 0.226160 -0.242587 28 V 0.229677 -0.242645 29 V 0.234003 -0.247179 30 V 0.239277 -0.193611 31 V 0.240360 -0.200780 32 V 0.243129 -0.207110 33 V 0.243780 -0.224060 34 V 0.249451 -0.211324 Total kinetic energy from orbitals=-2.101604342735D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 58.046 -0.480 60.170 -3.911 -2.286 24.689 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015432537 0.000633790 0.005628397 2 6 -0.009406035 -0.007890728 0.005084261 3 6 0.009375071 0.007962663 -0.005060989 4 6 0.000027218 0.000043234 0.000017254 5 6 0.000016610 -0.000055712 -0.000008903 6 6 0.015413691 -0.000700322 -0.005647538 7 1 -0.000010389 -0.000002008 0.000010258 8 1 -0.000011138 0.000011741 0.000000071 9 1 0.000010814 -0.000011980 0.000002421 10 1 -0.000004115 0.000012369 -0.000001036 11 1 0.000000756 0.000002652 0.000009983 12 1 -0.000007188 0.000004280 0.000004628 13 1 0.000000278 -0.000012492 -0.000016715 14 1 -0.000003230 -0.000005925 -0.000004673 15 1 0.000011703 0.000002371 -0.000008137 16 1 0.000018489 0.000006066 -0.000009283 ------------------------------------------------------------------- Cartesian Forces: Max 0.015432537 RMS 0.004314983 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035131167 RMS 0.010194015 Search for a saddle point. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.61563 0.00413 0.00660 0.01066 0.01643 Eigenvalues --- 0.01740 0.02558 0.03074 0.03401 0.03607 Eigenvalues --- 0.03791 0.04045 0.04409 0.05630 0.06370 Eigenvalues --- 0.07284 0.08133 0.09136 0.09514 0.10549 Eigenvalues --- 0.11100 0.11201 0.11476 0.12369 0.14445 Eigenvalues --- 0.19820 0.23986 0.25818 0.25868 0.26407 Eigenvalues --- 0.26630 0.26801 0.27416 0.27602 0.27822 Eigenvalues --- 0.28499 0.29543 0.44577 0.54765 0.61908 Eigenvalues --- 0.77336 0.80369 Eigenvectors required to have negative eigenvalues: R4 R1 A10 R12 A16 1 -0.43516 0.30953 -0.27780 0.25881 -0.25362 D16 R10 A11 A19 D26 1 0.23931 -0.23923 0.23639 -0.17478 -0.16926 RFO step: Lambda0=6.927975996D-03 Lambda=-6.59343549D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04178835 RMS(Int)= 0.00156209 Iteration 2 RMS(Cart)= 0.00235064 RMS(Int)= 0.00100773 Iteration 3 RMS(Cart)= 0.00000223 RMS(Int)= 0.00100773 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00100773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64041 0.00535 0.00000 -0.03279 -0.03279 2.60763 R2 2.04024 0.00000 0.00000 0.00520 0.00520 2.04544 R3 2.04172 0.00000 0.00000 0.00498 0.00498 2.04670 R4 3.77945 -0.02598 0.00000 0.20411 0.20411 3.98356 R5 2.05320 -0.00001 0.00000 -0.00613 -0.00613 2.04707 R6 2.05272 0.00000 0.00000 -0.00676 -0.00676 2.04596 R7 2.64495 -0.00922 0.00000 -0.03989 -0.03989 2.60507 R8 2.04890 0.00002 0.00000 -0.00481 -0.00481 2.04409 R9 2.05622 -0.00002 0.00000 -0.00601 -0.00601 2.05022 R10 2.63843 -0.00633 0.00000 0.02846 0.02846 2.66689 R11 2.05726 -0.00001 0.00000 0.00266 0.00266 2.05992 R12 2.62380 0.00241 0.00000 -0.01873 -0.01873 2.60507 R13 2.06073 -0.00001 0.00000 -0.00102 -0.00102 2.05971 R14 2.04620 0.00000 0.00000 0.00445 0.00445 2.05065 R15 2.03972 0.00000 0.00000 0.00448 0.00448 2.04420 A1 2.11075 0.00000 0.00000 0.00160 0.00159 2.11234 A2 2.10599 -0.00001 0.00000 0.00195 0.00194 2.10793 A3 2.00127 0.00000 0.00000 -0.00657 -0.00658 1.99469 A4 1.92715 -0.02918 0.00000 -0.00351 -0.00302 1.92414 A5 2.07887 0.00349 0.00000 0.02470 0.02269 2.10156 A6 2.08239 0.00358 0.00000 0.02843 0.02647 2.10886 A7 1.64634 0.01083 0.00000 -0.06065 -0.06023 1.58611 A8 1.62485 0.01075 0.00000 -0.06084 -0.06037 1.56448 A9 1.98000 -0.00184 0.00000 0.01420 0.00989 1.98989 A10 1.78655 -0.03513 0.00000 -0.04651 -0.04578 1.74076 A11 1.77801 0.02512 0.00000 0.00288 0.00335 1.78137 A12 1.61679 0.00068 0.00000 -0.07814 -0.07745 1.53934 A13 2.08757 0.00607 0.00000 0.02045 0.01876 2.10633 A14 2.09714 0.00243 0.00000 0.03032 0.02568 2.12282 A15 1.97073 -0.00255 0.00000 0.01343 0.01132 1.98205 A16 2.10303 -0.02844 0.00000 0.00641 0.00635 2.10938 A17 2.08632 0.01570 0.00000 0.01026 0.01019 2.09650 A18 2.08040 0.01144 0.00000 -0.01973 -0.01976 2.06063 A19 2.11023 -0.01575 0.00000 0.00014 0.00011 2.11033 A20 2.07458 0.00796 0.00000 -0.01004 -0.01007 2.06451 A21 2.08745 0.00656 0.00000 0.00762 0.00758 2.09502 A22 2.12546 0.00000 0.00000 0.00162 0.00159 2.12705 A23 2.11298 0.00001 0.00000 -0.00050 -0.00053 2.11245 A24 1.98574 0.00000 0.00000 -0.00587 -0.00590 1.97984 D1 1.74327 0.00003 0.00000 0.00706 0.00703 1.75031 D2 -2.66500 -0.00461 0.00000 -0.05887 -0.05945 -2.72445 D3 -0.10623 0.00455 0.00000 0.07123 0.07185 -0.03438 D4 -1.79853 0.00003 0.00000 -0.00328 -0.00330 -1.80184 D5 0.07638 -0.00461 0.00000 -0.06920 -0.06979 0.00659 D6 2.63515 0.00455 0.00000 0.06090 0.06151 2.69666 D7 0.93970 -0.00262 0.00000 -0.01325 -0.01226 0.92744 D8 3.10843 0.00013 0.00000 -0.00835 -0.00838 3.10005 D9 -1.18374 0.00130 0.00000 -0.01367 -0.01462 -1.19835 D10 -1.21199 -0.00211 0.00000 -0.00967 -0.00804 -1.22003 D11 0.95674 0.00064 0.00000 -0.00477 -0.00416 0.95258 D12 2.94777 0.00181 0.00000 -0.01009 -0.01040 2.93736 D13 3.08485 -0.00241 0.00000 -0.01188 -0.01154 3.07331 D14 -1.02961 0.00034 0.00000 -0.00697 -0.00766 -1.03727 D15 0.96141 0.00151 0.00000 -0.01230 -0.01390 0.94752 D16 -1.06929 0.02389 0.00000 0.03882 0.03920 -1.03009 D17 1.89544 0.01667 0.00000 0.01686 0.01713 1.91257 D18 -3.01566 0.01448 0.00000 0.05828 0.05887 -2.95679 D19 -0.05092 0.00726 0.00000 0.03633 0.03680 -0.01412 D20 0.68429 0.00333 0.00000 -0.07452 -0.07532 0.60898 D21 -2.63415 -0.00389 0.00000 -0.09648 -0.09739 -2.73154 D22 -0.02967 0.00845 0.00000 0.01320 0.01325 -0.01642 D23 2.95293 0.00023 0.00000 -0.00250 -0.00236 2.95057 D24 -2.99501 0.01520 0.00000 0.03208 0.03194 -2.96307 D25 -0.01240 0.00698 0.00000 0.01638 0.01632 0.00392 D26 -0.59455 -0.00409 0.00000 0.01687 0.01683 -0.57771 D27 2.93191 -0.00410 0.00000 0.03302 0.03297 2.96488 D28 2.70719 0.00408 0.00000 0.03428 0.03432 2.74151 D29 -0.04953 0.00407 0.00000 0.05042 0.05046 0.00092 Item Value Threshold Converged? Maximum Force 0.035131 0.000450 NO RMS Force 0.010194 0.000300 NO Maximum Displacement 0.102844 0.001800 NO RMS Displacement 0.042982 0.001200 NO Predicted change in Energy=-1.235741D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.130701 1.147408 -0.259219 2 6 0 1.597346 -0.151169 -0.251726 3 6 0 0.136378 -1.446707 0.542545 4 6 0 -0.934309 -1.109230 -0.257528 5 6 0 -1.419822 0.215314 -0.296325 6 6 0 -0.848792 1.201908 0.478879 7 1 0 1.426669 1.851065 0.508153 8 1 0 1.632739 -0.726424 -1.168943 9 1 0 0.614331 -2.412328 0.446705 10 1 0 -1.300911 -1.811957 -1.005871 11 1 0 -2.142199 0.478235 -1.069011 12 1 0 -0.431536 0.991476 1.458259 13 1 0 0.295070 -0.978155 1.508124 14 1 0 2.295490 -0.485510 0.505237 15 1 0 0.788160 1.607899 -1.177720 16 1 0 -1.106023 2.242779 0.335403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379897 0.000000 3 C 2.891528 2.108011 0.000000 4 C 3.058869 2.706878 1.378542 0.000000 5 C 2.715758 3.039671 2.426474 1.411257 0.000000 6 C 2.113326 2.889324 2.826619 2.427131 1.378544 7 H 1.082400 2.148368 3.541374 3.863137 3.380145 8 H 2.142636 1.083263 2.384763 2.750809 3.311565 9 H 3.665609 2.562609 1.081688 2.142964 3.405052 10 H 3.902315 3.424448 2.144015 1.090064 2.151145 11 H 3.437357 3.879213 3.390343 2.153496 1.089954 12 H 2.326936 2.888953 2.665669 2.758563 2.158171 13 H 2.887871 2.340279 1.084927 2.155477 2.760663 14 H 2.146520 1.082674 2.363695 3.376749 3.864867 15 H 1.083065 2.146291 3.565774 3.346108 2.755238 16 H 2.560536 3.658403 3.898560 3.408374 2.146663 6 7 8 9 10 6 C 0.000000 7 H 2.366429 0.000000 8 H 3.548490 3.081974 0.000000 9 H 3.899291 4.340529 2.547498 0.000000 10 H 3.390026 4.811412 3.132296 2.477615 0.000000 11 H 2.143027 4.136294 3.963754 4.272143 2.440641 12 H 1.085159 2.257105 3.756941 3.701751 3.832360 13 H 2.668415 3.207015 3.003235 1.812565 3.092337 14 H 3.568554 2.492878 1.816634 2.557802 4.120316 15 H 2.364056 1.819063 2.482429 4.339493 4.011130 16 H 1.081742 2.568620 4.310457 4.964074 4.275264 11 12 13 14 15 11 H 0.000000 12 H 3.094653 0.000000 13 H 3.834446 2.099973 0.000000 14 H 4.806260 3.244443 2.291323 0.000000 15 H 3.142445 2.969179 3.760927 3.080056 0.000000 16 H 2.481865 1.811490 3.703073 4.363793 2.506101 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 -1.478312 -0.649232 -0.243102 2 6 0 -1.426111 0.729535 -0.262921 3 6 0 0.415772 1.400977 0.511898 4 6 0 1.280126 0.672340 -0.276998 5 6 0 1.235620 -0.738173 -0.287891 6 6 0 0.340104 -1.424618 0.504086 7 1 0 -2.013021 -1.176170 0.536649 8 1 0 -1.247259 1.258210 -1.191346 9 1 0 0.332759 2.473146 0.395229 10 1 0 1.880075 1.172407 -1.037414 11 1 0 1.804820 -1.267029 -1.052301 12 1 0 0.035052 -1.054341 1.477435 13 1 0 0.096907 1.044704 1.485789 14 1 0 -1.946209 1.315266 0.484473 15 1 0 -1.335757 -1.222313 -1.151004 16 1 0 0.189433 -2.488841 0.382048 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3951748 3.8826682 2.4587642 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1069370325 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.981840 0.009229 0.000660 0.189483 Ang= 21.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112928821131 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002318743 0.001999792 0.000329231 2 6 0.002008774 -0.002192117 -0.000046085 3 6 0.001086248 0.000078495 0.000707189 4 6 -0.001418821 0.001506823 -0.002559996 5 6 -0.001480431 -0.001369533 -0.000068622 6 6 0.001492109 0.000722607 0.000423940 7 1 0.000619554 0.000241182 -0.000090183 8 1 -0.000283806 -0.000512141 -0.000081178 9 1 0.000322689 -0.000282726 0.000379542 10 1 -0.000101583 -0.000211308 0.000183052 11 1 0.000002656 -0.000115456 -0.000033774 12 1 -0.000370437 -0.000104960 0.000370780 13 1 0.000588164 0.000272614 0.000149519 14 1 -0.000122388 -0.000296913 0.000457916 15 1 0.000459562 0.000180169 -0.000382824 16 1 -0.000483548 0.000083474 0.000261491 ------------------------------------------------------------------- Cartesian Forces: Max 0.002559996 RMS 0.000922199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002784212 RMS 0.000704602 Search for a saddle point. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.61663 0.00480 0.00799 0.01075 0.01612 Eigenvalues --- 0.01804 0.02573 0.03091 0.03403 0.03604 Eigenvalues --- 0.03834 0.04023 0.04424 0.05610 0.06365 Eigenvalues --- 0.07335 0.08100 0.09132 0.09466 0.10562 Eigenvalues --- 0.11108 0.11200 0.11491 0.12539 0.14454 Eigenvalues --- 0.19810 0.23976 0.25817 0.25868 0.26410 Eigenvalues --- 0.26630 0.26802 0.27414 0.27601 0.27821 Eigenvalues --- 0.28494 0.29540 0.44562 0.54779 0.61902 Eigenvalues --- 0.77352 0.81280 Eigenvectors required to have negative eigenvalues: R4 R1 A10 R12 A16 1 0.43665 -0.30808 0.27775 -0.25797 0.25408 D16 A11 R10 A19 D26 1 -0.24101 -0.23933 0.23889 0.17482 0.16913 RFO step: Lambda0=1.330399435D-08 Lambda=-1.58140631D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01225661 RMS(Int)= 0.00009276 Iteration 2 RMS(Cart)= 0.00011282 RMS(Int)= 0.00003376 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60763 0.00270 0.00000 0.00441 0.00441 2.61204 R2 2.04544 0.00026 0.00000 0.00074 0.00074 2.04618 R3 2.04670 0.00026 0.00000 0.00068 0.00068 2.04737 R4 3.98356 -0.00018 0.00000 0.01232 0.01232 3.99588 R5 2.04707 0.00033 0.00000 -0.00023 -0.00023 2.04684 R6 2.04596 0.00033 0.00000 -0.00005 -0.00005 2.04590 R7 2.60507 0.00278 0.00000 0.00301 0.00301 2.60807 R8 2.04409 0.00036 0.00000 0.00011 0.00011 2.04420 R9 2.05022 0.00034 0.00000 0.00145 0.00145 2.05167 R10 2.66689 -0.00047 0.00000 -0.00108 -0.00108 2.66581 R11 2.05992 0.00004 0.00000 -0.00070 -0.00070 2.05922 R12 2.60507 0.00136 0.00000 0.00333 0.00333 2.60840 R13 2.05971 -0.00001 0.00000 -0.00084 -0.00084 2.05887 R14 2.05065 0.00021 0.00000 0.00094 0.00094 2.05160 R15 2.04420 0.00016 0.00000 0.00037 0.00037 2.04456 A1 2.11234 -0.00018 0.00000 -0.00271 -0.00277 2.10957 A2 2.10793 -0.00018 0.00000 -0.00287 -0.00293 2.10500 A3 1.99469 0.00011 0.00000 -0.00144 -0.00150 1.99319 A4 1.92414 0.00094 0.00000 -0.00864 -0.00864 1.91550 A5 2.10156 0.00000 0.00000 0.00367 0.00354 2.10510 A6 2.10886 0.00011 0.00000 0.00096 0.00088 2.10973 A7 1.58611 -0.00068 0.00000 -0.01032 -0.01031 1.57580 A8 1.56448 -0.00059 0.00000 -0.00378 -0.00378 1.56070 A9 1.98989 -0.00001 0.00000 0.00550 0.00541 1.99530 A10 1.74076 0.00192 0.00000 0.00323 0.00322 1.74398 A11 1.78137 -0.00146 0.00000 -0.00007 -0.00009 1.78128 A12 1.53934 -0.00033 0.00000 -0.01439 -0.01439 1.52495 A13 2.10633 0.00004 0.00000 0.00633 0.00631 2.11264 A14 2.12282 -0.00004 0.00000 0.00151 0.00149 2.12431 A15 1.98205 -0.00012 0.00000 -0.00391 -0.00395 1.97810 A16 2.10938 0.00021 0.00000 -0.00214 -0.00221 2.10718 A17 2.09650 -0.00032 0.00000 -0.00205 -0.00212 2.09438 A18 2.06063 0.00024 0.00000 0.00780 0.00774 2.06837 A19 2.11033 -0.00030 0.00000 -0.00559 -0.00559 2.10474 A20 2.06451 0.00002 0.00000 0.00215 0.00214 2.06665 A21 2.09502 0.00033 0.00000 0.00244 0.00243 2.09745 A22 2.12705 -0.00025 0.00000 -0.00281 -0.00286 2.12420 A23 2.11245 -0.00012 0.00000 -0.00161 -0.00165 2.11080 A24 1.97984 0.00007 0.00000 -0.00140 -0.00145 1.97839 D1 1.75031 0.00042 0.00000 0.02480 0.02480 1.77511 D2 -2.72445 0.00020 0.00000 0.00761 0.00757 -2.71688 D3 -0.03438 0.00047 0.00000 0.03508 0.03509 0.00071 D4 -1.80184 -0.00028 0.00000 0.00431 0.00433 -1.79751 D5 0.00659 -0.00050 0.00000 -0.01289 -0.01290 -0.00632 D6 2.69666 -0.00023 0.00000 0.01459 0.01462 2.71127 D7 0.92744 -0.00022 0.00000 -0.00900 -0.00898 0.91846 D8 3.10005 0.00003 0.00000 -0.00096 -0.00095 3.09910 D9 -1.19835 -0.00025 0.00000 -0.00813 -0.00811 -1.20646 D10 -1.22003 -0.00016 0.00000 -0.00615 -0.00616 -1.22619 D11 0.95258 0.00009 0.00000 0.00189 0.00187 0.95444 D12 2.93736 -0.00019 0.00000 -0.00528 -0.00529 2.93207 D13 3.07331 -0.00014 0.00000 -0.01160 -0.01159 3.06172 D14 -1.03727 0.00011 0.00000 -0.00356 -0.00356 -1.04083 D15 0.94752 -0.00017 0.00000 -0.01073 -0.01072 0.93680 D16 -1.03009 -0.00152 0.00000 -0.01338 -0.01335 -1.04345 D17 1.91257 -0.00072 0.00000 0.00879 0.00878 1.92135 D18 -2.95679 -0.00108 0.00000 -0.01810 -0.01809 -2.97488 D19 -0.01412 -0.00028 0.00000 0.00407 0.00404 -0.01008 D20 0.60898 -0.00072 0.00000 -0.02821 -0.02819 0.58079 D21 -2.73154 0.00008 0.00000 -0.00604 -0.00606 -2.73760 D22 -0.01642 -0.00017 0.00000 0.01609 0.01613 -0.00029 D23 2.95057 0.00020 0.00000 0.00985 0.00989 2.96045 D24 -2.96307 -0.00089 0.00000 -0.00457 -0.00460 -2.96767 D25 0.00392 -0.00052 0.00000 -0.01081 -0.01085 -0.00693 D26 -0.57771 -0.00024 0.00000 -0.00961 -0.00961 -0.58732 D27 2.96488 0.00064 0.00000 0.00821 0.00821 2.97309 D28 2.74151 -0.00059 0.00000 -0.00321 -0.00320 2.73831 D29 0.00092 0.00030 0.00000 0.01462 0.01461 0.01553 Item Value Threshold Converged? Maximum Force 0.002784 0.000450 NO RMS Force 0.000705 0.000300 NO Maximum Displacement 0.039257 0.001800 NO RMS Displacement 0.012255 0.001200 NO Predicted change in Energy=-7.953880D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.130690 1.147246 -0.265369 2 6 0 1.608007 -0.149855 -0.249211 3 6 0 0.132570 -1.444427 0.537178 4 6 0 -0.935299 -1.105365 -0.268711 5 6 0 -1.426525 0.216749 -0.296124 6 6 0 -0.847793 1.197490 0.483912 7 1 0 1.432559 1.859790 0.491990 8 1 0 1.644456 -0.735568 -1.159599 9 1 0 0.611113 -2.410809 0.451873 10 1 0 -1.303109 -1.812384 -1.011858 11 1 0 -2.151434 0.484583 -1.064107 12 1 0 -0.430061 0.976651 1.461349 13 1 0 0.296737 -0.966534 1.498116 14 1 0 2.292977 -0.480304 0.521336 15 1 0 0.791569 1.598769 -1.189992 16 1 0 -1.113165 2.238571 0.356177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382231 0.000000 3 C 2.890864 2.114530 0.000000 4 C 3.056563 2.716944 1.380132 0.000000 5 C 2.721419 3.056956 2.425835 1.410687 0.000000 6 C 2.116209 2.895472 2.818453 2.424302 1.380305 7 H 1.082792 2.149147 3.551037 3.870085 3.390438 8 H 2.146763 1.083142 2.380616 2.754191 3.329177 9 H 3.666626 2.568507 1.081745 2.148212 3.408155 10 H 3.903848 3.438055 2.143847 1.089692 2.155200 11 H 3.442302 3.898713 3.391440 2.153967 1.089507 12 H 2.333796 2.889420 2.651842 2.753754 2.158496 13 H 2.876357 2.332283 1.085695 2.158440 2.754830 14 H 2.149124 1.082646 2.365827 3.381810 3.871539 15 H 1.083422 2.146934 3.560680 3.338139 2.762051 16 H 2.571419 3.670946 3.892183 3.406468 2.147430 6 7 8 9 10 6 C 0.000000 7 H 2.374597 0.000000 8 H 3.556564 3.083591 0.000000 9 H 3.892204 4.349068 2.543830 0.000000 10 H 3.391752 4.819782 3.141575 2.482914 0.000000 11 H 2.145712 4.142178 3.988316 4.279386 2.449172 12 H 1.085658 2.277925 3.755620 3.684829 3.828535 13 H 2.649823 3.207880 2.988837 1.810908 3.094340 14 H 3.561015 2.493436 1.819693 2.561316 4.130006 15 H 2.377076 1.818809 2.485452 4.336473 4.006916 16 H 1.081936 2.577330 4.329844 4.959740 4.279934 11 12 13 14 15 11 H 0.000000 12 H 3.095672 0.000000 13 H 3.829395 2.074983 0.000000 14 H 4.816370 3.228200 2.274971 0.000000 15 H 3.149369 2.984799 3.748542 3.083085 0.000000 16 H 2.484287 1.811209 3.683007 4.361348 2.535350 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 -1.453234 -0.701769 -0.250021 2 6 0 -1.461977 0.680412 -0.258016 3 6 0 0.366987 1.410990 0.511651 4 6 0 1.254613 0.715615 -0.284174 5 6 0 1.267926 -0.695007 -0.286949 6 6 0 0.392435 -1.407345 0.507614 7 1 0 -1.977325 -1.256223 0.518319 8 1 0 -1.299508 1.227720 -1.178480 9 1 0 0.244626 2.480773 0.407893 10 1 0 1.838887 1.242744 -1.037956 11 1 0 1.857205 -1.206341 -1.047418 12 1 0 0.076617 -1.040791 1.479494 13 1 0 0.052513 1.034052 1.480030 14 1 0 -1.992431 1.237126 0.504093 15 1 0 -1.289533 -1.257678 -1.165429 16 1 0 0.288452 -2.478765 0.398831 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4022606 3.8607907 2.4545207 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0330648309 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999834 -0.000523 -0.000078 -0.018187 Ang= -2.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112867586860 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000090781 -0.000256257 -0.000222867 2 6 -0.000591138 0.000407703 0.000301736 3 6 -0.000001710 0.000298218 -0.000053110 4 6 0.000091035 -0.000716777 0.000288843 5 6 0.000636502 0.000437989 0.000104310 6 6 -0.000235435 -0.000108953 -0.000097661 7 1 -0.000192182 -0.000046982 0.000036929 8 1 0.000060467 -0.000092897 0.000009627 9 1 -0.000053772 -0.000039463 -0.000109941 10 1 -0.000051773 0.000232065 -0.000182307 11 1 -0.000057935 -0.000015677 0.000039003 12 1 0.000098737 0.000032417 -0.000094179 13 1 -0.000012457 -0.000062661 0.000027104 14 1 0.000170023 -0.000028961 -0.000068715 15 1 -0.000088763 -0.000020334 0.000092849 16 1 0.000137619 -0.000019430 -0.000071623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000716777 RMS 0.000222526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001280172 RMS 0.000309713 Search for a saddle point. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.61369 0.00126 0.00801 0.01047 0.01624 Eigenvalues --- 0.01876 0.02603 0.03099 0.03424 0.03596 Eigenvalues --- 0.03835 0.04064 0.04450 0.05606 0.06367 Eigenvalues --- 0.07334 0.08107 0.09131 0.09473 0.10556 Eigenvalues --- 0.11107 0.11208 0.11519 0.12702 0.14516 Eigenvalues --- 0.19781 0.23969 0.25817 0.25868 0.26409 Eigenvalues --- 0.26630 0.26802 0.27414 0.27601 0.27820 Eigenvalues --- 0.28489 0.29533 0.44547 0.54792 0.61900 Eigenvalues --- 0.77370 0.81703 Eigenvectors required to have negative eigenvalues: R4 R1 A10 R12 A16 1 0.43038 -0.30937 0.27683 -0.25942 0.25362 A11 R10 D16 A19 D26 1 -0.23997 0.23948 -0.23719 0.17726 0.17246 RFO step: Lambda0=2.846067103D-06 Lambda=-2.27578824D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01274852 RMS(Int)= 0.00006367 Iteration 2 RMS(Cart)= 0.00009838 RMS(Int)= 0.00001261 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61204 -0.00024 0.00000 -0.00129 -0.00129 2.61075 R2 2.04618 -0.00006 0.00000 0.00062 0.00062 2.04680 R3 2.04737 -0.00006 0.00000 0.00067 0.00067 2.04804 R4 3.99588 -0.00046 0.00000 0.02488 0.02488 4.02076 R5 2.04684 0.00004 0.00000 -0.00052 -0.00052 2.04632 R6 2.04590 0.00007 0.00000 -0.00030 -0.00030 2.04560 R7 2.60807 -0.00051 0.00000 -0.00235 -0.00235 2.60572 R8 2.04420 0.00002 0.00000 -0.00024 -0.00024 2.04397 R9 2.05167 -0.00001 0.00000 -0.00115 -0.00115 2.05052 R10 2.66581 0.00011 0.00000 0.00113 0.00113 2.66694 R11 2.05922 -0.00001 0.00000 0.00019 0.00019 2.05941 R12 2.60840 -0.00022 0.00000 0.00005 0.00005 2.60845 R13 2.05887 0.00001 0.00000 0.00014 0.00014 2.05901 R14 2.05160 -0.00005 0.00000 0.00041 0.00041 2.05201 R15 2.04456 -0.00004 0.00000 0.00046 0.00046 2.04502 A1 2.10957 0.00008 0.00000 -0.00077 -0.00079 2.10878 A2 2.10500 0.00005 0.00000 -0.00137 -0.00139 2.10361 A3 1.99319 -0.00005 0.00000 -0.00206 -0.00208 1.99111 A4 1.91550 -0.00073 0.00000 0.00214 0.00214 1.91764 A5 2.10510 0.00002 0.00000 0.00366 0.00364 2.10875 A6 2.10973 0.00013 0.00000 0.00150 0.00149 2.11122 A7 1.57580 0.00025 0.00000 -0.01091 -0.01090 1.56490 A8 1.56070 0.00036 0.00000 -0.00289 -0.00288 1.55782 A9 1.99530 -0.00009 0.00000 -0.00077 -0.00082 1.99448 A10 1.74398 -0.00128 0.00000 -0.00611 -0.00610 1.73788 A11 1.78128 0.00082 0.00000 0.00197 0.00197 1.78325 A12 1.52495 0.00021 0.00000 -0.00806 -0.00804 1.51691 A13 2.11264 0.00019 0.00000 -0.00074 -0.00075 2.11188 A14 2.12431 -0.00002 0.00000 0.00390 0.00384 2.12815 A15 1.97810 -0.00004 0.00000 0.00181 0.00180 1.97990 A16 2.10718 -0.00091 0.00000 0.00040 0.00039 2.10757 A17 2.09438 0.00074 0.00000 0.00378 0.00377 2.09816 A18 2.06837 0.00012 0.00000 -0.00486 -0.00486 2.06351 A19 2.10474 -0.00001 0.00000 0.00196 0.00196 2.10669 A20 2.06665 0.00001 0.00000 -0.00134 -0.00134 2.06531 A21 2.09745 -0.00002 0.00000 -0.00067 -0.00067 2.09678 A22 2.12420 0.00007 0.00000 -0.00049 -0.00050 2.12370 A23 2.11080 0.00004 0.00000 -0.00094 -0.00095 2.10985 A24 1.97839 -0.00002 0.00000 -0.00089 -0.00089 1.97750 D1 1.77511 -0.00005 0.00000 0.02184 0.02184 1.79695 D2 -2.71688 -0.00022 0.00000 0.01134 0.01133 -2.70555 D3 0.00071 -0.00007 0.00000 0.02329 0.02329 0.02400 D4 -1.79751 0.00013 0.00000 0.00992 0.00993 -1.78758 D5 -0.00632 -0.00004 0.00000 -0.00058 -0.00058 -0.00690 D6 2.71127 0.00011 0.00000 0.01137 0.01138 2.72265 D7 0.91846 -0.00014 0.00000 -0.01749 -0.01747 0.90099 D8 3.09910 -0.00013 0.00000 -0.01991 -0.01991 3.07919 D9 -1.20646 -0.00009 0.00000 -0.01969 -0.01970 -1.22617 D10 -1.22619 -0.00009 0.00000 -0.01728 -0.01726 -1.24345 D11 0.95444 -0.00008 0.00000 -0.01971 -0.01970 0.93475 D12 2.93207 -0.00004 0.00000 -0.01948 -0.01949 2.91258 D13 3.06172 0.00000 0.00000 -0.01660 -0.01660 3.04512 D14 -1.04083 0.00001 0.00000 -0.01903 -0.01904 -1.05987 D15 0.93680 0.00005 0.00000 -0.01881 -0.01883 0.91796 D16 -1.04345 0.00068 0.00000 0.00740 0.00741 -1.03603 D17 1.92135 0.00034 0.00000 0.00239 0.00239 1.92374 D18 -2.97488 0.00050 0.00000 0.00960 0.00960 -2.96527 D19 -0.01008 0.00016 0.00000 0.00459 0.00458 -0.00550 D20 0.58079 0.00012 0.00000 -0.00525 -0.00526 0.57553 D21 -2.73760 -0.00021 0.00000 -0.01026 -0.01028 -2.74788 D22 -0.00029 0.00013 0.00000 0.00627 0.00628 0.00599 D23 2.96045 -0.00001 0.00000 0.00587 0.00588 2.96633 D24 -2.96767 0.00039 0.00000 0.01036 0.01036 -2.95732 D25 -0.00693 0.00026 0.00000 0.00996 0.00995 0.00302 D26 -0.58732 0.00004 0.00000 -0.00371 -0.00371 -0.59103 D27 2.97309 -0.00020 0.00000 0.00315 0.00315 2.97623 D28 2.73831 0.00018 0.00000 -0.00324 -0.00324 2.73507 D29 0.01553 -0.00007 0.00000 0.00362 0.00362 0.01915 Item Value Threshold Converged? Maximum Force 0.001280 0.000450 NO RMS Force 0.000310 0.000300 NO Maximum Displacement 0.032082 0.001800 NO RMS Displacement 0.012756 0.001200 NO Predicted change in Energy=-1.003996D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.121035 1.150841 -0.271088 2 6 0 1.607606 -0.141882 -0.242953 3 6 0 0.126753 -1.455241 0.537596 4 6 0 -0.936145 -1.107752 -0.269145 5 6 0 -1.420876 0.217457 -0.293196 6 6 0 -0.836467 1.195947 0.485480 7 1 0 1.425203 1.874695 0.475013 8 1 0 1.651252 -0.738064 -1.145871 9 1 0 0.605482 -2.420552 0.443285 10 1 0 -1.305551 -1.805485 -1.020381 11 1 0 -2.146485 0.488850 -1.059372 12 1 0 -0.420040 0.973496 1.463351 13 1 0 0.296850 -0.981149 1.498698 14 1 0 2.285153 -0.465096 0.536943 15 1 0 0.780733 1.590846 -1.201229 16 1 0 -1.101207 2.237692 0.359832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381549 0.000000 3 C 2.904175 2.127697 0.000000 4 C 3.055035 2.721077 1.378888 0.000000 5 C 2.707952 3.050140 2.425549 1.411285 0.000000 6 C 2.099106 2.879912 2.821224 2.426196 1.380330 7 H 1.083120 2.148331 3.574683 3.876174 3.381825 8 H 2.148101 1.082866 2.381702 2.756799 3.328370 9 H 3.678447 2.582152 1.081621 2.146535 3.406997 10 H 3.897387 3.443610 2.145101 1.089792 2.152765 11 H 3.425829 3.893271 3.390782 2.153722 1.089581 12 H 2.326938 2.875219 2.656081 2.756720 2.158408 13 H 2.890815 2.335765 1.085087 2.159068 2.756469 14 H 2.149265 1.082486 2.374675 3.382240 3.858713 15 H 1.083776 2.145777 3.567891 3.331498 2.749146 16 H 2.552971 3.655597 3.895798 3.408058 2.147087 6 7 8 9 10 6 C 0.000000 7 H 2.361347 0.000000 8 H 3.548303 3.082997 0.000000 9 H 3.893593 4.372882 2.539649 0.000000 10 H 3.390613 4.820471 3.146080 2.484486 0.000000 11 H 2.145390 4.126966 3.991942 4.277373 2.443903 12 H 1.085876 2.279011 3.745361 3.689417 3.830900 13 H 2.655328 3.236813 2.981148 1.811362 3.097254 14 H 3.536414 2.493586 1.818848 2.579511 4.137036 15 H 2.369867 1.818158 2.486904 4.338946 3.990032 16 H 1.082177 2.554952 4.324152 4.961753 4.277152 11 12 13 14 15 11 H 0.000000 12 H 3.095097 0.000000 13 H 3.830731 2.082263 0.000000 14 H 4.806001 3.200913 2.268179 0.000000 15 H 3.130993 2.987132 3.760174 3.084059 0.000000 16 H 2.482981 1.811059 3.689515 4.336342 2.529232 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 -1.498765 -0.588515 -0.254368 2 6 0 -1.404255 0.789797 -0.254218 3 6 0 0.491282 1.384706 0.507434 4 6 0 1.310742 0.611000 -0.287045 5 6 0 1.201079 -0.796010 -0.282476 6 6 0 0.265944 -1.427500 0.512541 7 1 0 -2.073331 -1.105497 0.504415 8 1 0 -1.199697 1.332007 -1.168966 9 1 0 0.456456 2.459551 0.391682 10 1 0 1.933781 1.077025 -1.050125 11 1 0 1.745495 -1.359591 -1.039559 12 1 0 -0.016766 -1.032615 1.483761 13 1 0 0.143232 1.043480 1.476887 14 1 0 -1.883375 1.380817 0.515792 15 1 0 -1.375495 -1.148670 -1.173935 16 1 0 0.073540 -2.487375 0.408842 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3990539 3.8708906 2.4576635 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0705604017 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999159 0.001588 0.000099 0.040962 Ang= 4.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112874829722 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000182215 0.000394632 -0.000351089 2 6 -0.000098502 -0.000750071 0.000414210 3 6 0.000524373 0.000254101 -0.000312091 4 6 -0.000407052 0.000399843 -0.000098511 5 6 -0.000150194 -0.000391055 -0.000178760 6 6 -0.000020362 0.000142692 0.000266944 7 1 -0.000066098 -0.000012347 0.000142361 8 1 -0.000019216 0.000056585 -0.000046343 9 1 -0.000000807 -0.000052114 0.000094402 10 1 0.000039063 -0.000126208 0.000093524 11 1 -0.000015519 0.000011975 0.000022872 12 1 -0.000061426 -0.000029792 0.000077511 13 1 -0.000148668 -0.000058001 0.000096120 14 1 0.000206845 0.000073722 -0.000125242 15 1 0.000109843 0.000044305 -0.000093940 16 1 -0.000074496 0.000041731 -0.000001966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000750071 RMS 0.000220625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001106937 RMS 0.000269292 Search for a saddle point. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.61716 0.00213 0.00991 0.01112 0.01674 Eigenvalues --- 0.01859 0.02596 0.03083 0.03419 0.03589 Eigenvalues --- 0.03814 0.04059 0.04451 0.05599 0.06371 Eigenvalues --- 0.07360 0.08103 0.09131 0.09463 0.10550 Eigenvalues --- 0.11102 0.11208 0.11535 0.12832 0.14555 Eigenvalues --- 0.19885 0.23963 0.25816 0.25868 0.26408 Eigenvalues --- 0.26630 0.26801 0.27414 0.27601 0.27820 Eigenvalues --- 0.28497 0.29522 0.44534 0.54846 0.61896 Eigenvalues --- 0.77401 0.82389 Eigenvectors required to have negative eigenvalues: R4 R1 A10 R12 A16 1 0.44058 -0.30866 0.27394 -0.25820 0.25356 R10 A11 D16 A19 D26 1 0.23915 -0.23904 -0.23481 0.17663 0.17079 RFO step: Lambda0=1.723584697D-06 Lambda=-2.99763738D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00802710 RMS(Int)= 0.00002947 Iteration 2 RMS(Cart)= 0.00003991 RMS(Int)= 0.00001395 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61075 0.00033 0.00000 0.00051 0.00051 2.61126 R2 2.04680 0.00007 0.00000 -0.00060 -0.00060 2.04620 R3 2.04804 0.00006 0.00000 -0.00074 -0.00074 2.04730 R4 4.02076 0.00012 0.00000 -0.02381 -0.02381 3.99695 R5 2.04632 0.00001 0.00000 0.00085 0.00085 2.04717 R6 2.04560 0.00002 0.00000 0.00064 0.00064 2.04625 R7 2.60572 0.00044 0.00000 0.00168 0.00168 2.60740 R8 2.04397 0.00004 0.00000 0.00062 0.00062 2.04458 R9 2.05052 0.00004 0.00000 0.00091 0.00091 2.05143 R10 2.66694 -0.00010 0.00000 -0.00037 -0.00037 2.66658 R11 2.05941 0.00000 0.00000 -0.00022 -0.00022 2.05919 R12 2.60845 0.00024 0.00000 -0.00105 -0.00105 2.60740 R13 2.05901 0.00000 0.00000 0.00016 0.00016 2.05917 R14 2.05201 0.00005 0.00000 -0.00053 -0.00053 2.05147 R15 2.04502 0.00006 0.00000 -0.00044 -0.00044 2.04458 A1 2.10878 -0.00003 0.00000 0.00137 0.00134 2.11012 A2 2.10361 -0.00003 0.00000 0.00194 0.00191 2.10551 A3 1.99111 0.00004 0.00000 0.00198 0.00195 1.99306 A4 1.91764 0.00069 0.00000 0.00003 0.00004 1.91768 A5 2.10875 -0.00014 0.00000 -0.00273 -0.00276 2.10599 A6 2.11122 -0.00003 0.00000 -0.00122 -0.00124 2.10999 A7 1.56490 -0.00020 0.00000 0.00778 0.00778 1.57268 A8 1.55782 -0.00017 0.00000 0.00515 0.00515 1.56297 A9 1.99448 0.00003 0.00000 -0.00101 -0.00106 1.99342 A10 1.73788 0.00111 0.00000 0.00586 0.00587 1.74375 A11 1.78325 -0.00074 0.00000 -0.00154 -0.00154 1.78171 A12 1.51691 0.00002 0.00000 0.00824 0.00824 1.52515 A13 2.11188 -0.00010 0.00000 -0.00079 -0.00080 2.11108 A14 2.12815 -0.00010 0.00000 -0.00255 -0.00261 2.12555 A15 1.97990 0.00003 0.00000 -0.00150 -0.00151 1.97838 A16 2.10757 0.00056 0.00000 -0.00071 -0.00071 2.10686 A17 2.09816 -0.00046 0.00000 -0.00114 -0.00114 2.09701 A18 2.06351 -0.00006 0.00000 0.00168 0.00168 2.06519 A19 2.10669 0.00019 0.00000 0.00015 0.00015 2.10685 A20 2.06531 -0.00008 0.00000 0.00010 0.00010 2.06541 A21 2.09678 -0.00007 0.00000 0.00013 0.00013 2.09691 A22 2.12370 -0.00004 0.00000 0.00142 0.00140 2.12510 A23 2.10985 -0.00004 0.00000 0.00125 0.00124 2.11108 A24 1.97750 0.00004 0.00000 0.00102 0.00100 1.97849 D1 1.79695 -0.00004 0.00000 -0.01604 -0.01604 1.78091 D2 -2.70555 0.00011 0.00000 -0.00752 -0.00753 -2.71308 D3 0.02400 -0.00029 0.00000 -0.02198 -0.02197 0.00202 D4 -1.78758 -0.00005 0.00000 -0.00161 -0.00160 -1.78919 D5 -0.00690 0.00010 0.00000 0.00691 0.00690 0.00001 D6 2.72265 -0.00030 0.00000 -0.00755 -0.00754 2.71511 D7 0.90099 -0.00009 0.00000 0.00874 0.00876 0.90974 D8 3.07919 -0.00004 0.00000 0.00957 0.00957 3.08876 D9 -1.22617 -0.00003 0.00000 0.00973 0.00971 -1.21645 D10 -1.24345 -0.00001 0.00000 0.00839 0.00841 -1.23504 D11 0.93475 0.00004 0.00000 0.00921 0.00922 0.94397 D12 2.91258 0.00004 0.00000 0.00937 0.00936 2.92194 D13 3.04512 -0.00004 0.00000 0.00959 0.00960 3.05472 D14 -1.05987 0.00000 0.00000 0.01042 0.01041 -1.04945 D15 0.91796 0.00001 0.00000 0.01058 0.01056 0.92852 D16 -1.03603 -0.00068 0.00000 -0.00465 -0.00465 -1.04068 D17 1.92374 -0.00044 0.00000 -0.00559 -0.00559 1.91816 D18 -2.96527 -0.00050 0.00000 -0.00656 -0.00656 -2.97183 D19 -0.00550 -0.00026 0.00000 -0.00750 -0.00750 -0.01299 D20 0.57553 0.00002 0.00000 0.00838 0.00837 0.58390 D21 -2.74788 0.00026 0.00000 0.00744 0.00744 -2.74045 D22 0.00599 -0.00022 0.00000 -0.00632 -0.00632 -0.00033 D23 2.96633 0.00000 0.00000 -0.00391 -0.00392 2.96241 D24 -2.95732 -0.00042 0.00000 -0.00511 -0.00511 -2.96243 D25 0.00302 -0.00020 0.00000 -0.00271 -0.00271 0.00031 D26 -0.59103 0.00003 0.00000 0.00682 0.00682 -0.58421 D27 2.97623 0.00016 0.00000 -0.00379 -0.00379 2.97245 D28 2.73507 -0.00019 0.00000 0.00438 0.00438 2.73945 D29 0.01915 -0.00006 0.00000 -0.00623 -0.00623 0.01292 Item Value Threshold Converged? Maximum Force 0.001107 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.018950 0.001800 NO RMS Displacement 0.008014 0.001200 NO Predicted change in Energy=-1.417276D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.128319 1.147091 -0.268967 2 6 0 1.607501 -0.148773 -0.245440 3 6 0 0.131949 -1.446965 0.536271 4 6 0 -0.935335 -1.105489 -0.268769 5 6 0 -1.424611 0.217820 -0.294061 6 6 0 -0.846276 1.198023 0.486011 7 1 0 1.428320 1.864666 0.484386 8 1 0 1.649012 -0.739043 -1.152873 9 1 0 0.609969 -2.413420 0.446444 10 1 0 -1.302684 -1.806971 -1.017347 11 1 0 -2.150748 0.486252 -1.060899 12 1 0 -0.426014 0.977406 1.462341 13 1 0 0.296404 -0.973384 1.499148 14 1 0 2.291730 -0.474564 0.527996 15 1 0 0.786729 1.592670 -1.195521 16 1 0 -1.110971 2.239281 0.358240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381821 0.000000 3 C 2.893144 2.115095 0.000000 4 C 3.054961 2.716959 1.379779 0.000000 5 C 2.716915 3.054580 2.425663 1.411091 0.000000 6 C 2.114619 2.893078 2.820534 2.425653 1.379776 7 H 1.082800 2.149114 3.556708 3.869875 3.384863 8 H 2.147070 1.083317 2.378201 2.755861 3.331712 9 H 3.668479 2.569514 1.081946 2.147132 3.407534 10 H 3.898247 3.437243 2.145112 1.089674 2.153552 11 H 3.437462 3.897777 3.391015 2.153680 1.089665 12 H 2.332846 2.884437 2.654525 2.755831 2.158498 13 H 2.883527 2.332927 1.085567 2.158741 2.756168 14 H 2.149055 1.082827 2.368604 3.383319 3.868639 15 H 1.083387 2.146845 3.559104 3.332332 2.755516 16 H 2.569181 3.668422 3.894221 3.407562 2.147131 6 7 8 9 10 6 C 0.000000 7 H 2.370275 0.000000 8 H 3.558740 3.083606 0.000000 9 H 3.894193 4.355819 2.537906 0.000000 10 H 3.390926 4.816068 3.141870 2.483688 0.000000 11 H 2.145039 4.134932 3.993492 4.278053 2.445400 12 H 1.085593 2.276440 3.753834 3.688226 3.830164 13 H 2.654652 3.219551 2.986249 1.811135 3.095916 14 H 3.556177 2.493868 1.818889 2.567904 4.133184 15 H 2.376973 1.818711 2.486410 4.333134 3.994365 16 H 1.081946 2.569873 4.332596 4.961556 4.277984 11 12 13 14 15 11 H 0.000000 12 H 3.095590 0.000000 13 H 3.830526 2.080583 0.000000 14 H 4.814911 3.219837 2.274485 0.000000 15 H 3.141824 2.985552 3.753172 3.083666 0.000000 16 H 2.483587 1.811224 3.688305 4.355703 2.536443 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 -1.457291 -0.689472 -0.253537 2 6 0 -1.455747 0.692348 -0.254487 3 6 0 0.381220 1.409883 0.509922 4 6 0 1.261014 0.704306 -0.285008 5 6 0 1.259384 -0.706785 -0.285305 6 6 0 0.378222 -1.410649 0.509622 7 1 0 -1.986218 -1.244435 0.511125 8 1 0 -1.291682 1.244031 -1.172259 9 1 0 0.268984 2.480506 0.401406 10 1 0 1.847499 1.220841 -1.044361 11 1 0 1.844838 -1.224557 -1.044598 12 1 0 0.063447 -1.040378 1.480358 13 1 0 0.064781 1.040205 1.480315 14 1 0 -1.981942 1.249429 0.510557 15 1 0 -1.294397 -1.242377 -1.170864 16 1 0 0.263877 -2.481048 0.401084 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3988839 3.8659273 2.4555792 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0444459113 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999335 -0.001388 -0.000107 -0.036441 Ang= -4.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860408664 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064552 -0.000052985 -0.000102081 2 6 -0.000033265 0.000067795 0.000087885 3 6 -0.000045909 -0.000031211 -0.000032734 4 6 0.000079490 -0.000002474 0.000000341 5 6 -0.000008458 0.000039463 0.000021972 6 6 -0.000023272 -0.000006250 0.000039125 7 1 -0.000062419 -0.000025162 0.000028658 8 1 -0.000030964 0.000002117 0.000022057 9 1 0.000004799 0.000017151 -0.000014728 10 1 0.000001171 -0.000026389 0.000023577 11 1 -0.000000966 0.000006918 0.000001346 12 1 0.000011681 0.000004983 -0.000018814 13 1 -0.000028901 0.000003876 -0.000016088 14 1 0.000032902 0.000012789 -0.000038471 15 1 0.000005967 -0.000002790 0.000015990 16 1 0.000033592 -0.000007829 -0.000018037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102081 RMS 0.000035451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107029 RMS 0.000034205 Search for a saddle point. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.61474 0.00059 0.01039 0.01078 0.01597 Eigenvalues --- 0.01843 0.02596 0.03075 0.03388 0.03565 Eigenvalues --- 0.03806 0.04069 0.04447 0.05599 0.06368 Eigenvalues --- 0.07347 0.08107 0.09132 0.09478 0.10553 Eigenvalues --- 0.11101 0.11209 0.11543 0.12850 0.14581 Eigenvalues --- 0.19861 0.23965 0.25816 0.25868 0.26406 Eigenvalues --- 0.26630 0.26799 0.27414 0.27602 0.27821 Eigenvalues --- 0.28495 0.29522 0.44531 0.54845 0.61887 Eigenvalues --- 0.77414 0.82492 Eigenvectors required to have negative eigenvalues: R4 R1 A10 R12 A16 1 0.44194 -0.30975 0.27296 -0.25871 0.25396 R10 A11 D16 A19 D26 1 0.23960 -0.23882 -0.23285 0.17710 0.17032 RFO step: Lambda0=8.862444001D-09 Lambda=-4.76710700D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00056081 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61126 -0.00008 0.00000 -0.00015 -0.00015 2.61112 R2 2.04620 -0.00001 0.00000 -0.00001 -0.00001 2.04618 R3 2.04730 -0.00002 0.00000 -0.00010 -0.00010 2.04720 R4 3.99695 -0.00002 0.00000 -0.00061 -0.00061 3.99634 R5 2.04717 -0.00002 0.00000 0.00003 0.00003 2.04720 R6 2.04625 -0.00001 0.00000 -0.00005 -0.00005 2.04619 R7 2.60740 -0.00010 0.00000 -0.00002 -0.00002 2.60738 R8 2.04458 -0.00001 0.00000 -0.00003 -0.00003 2.04455 R9 2.05143 -0.00002 0.00000 -0.00004 -0.00004 2.05138 R10 2.66658 0.00003 0.00000 0.00001 0.00001 2.66658 R11 2.05919 0.00000 0.00000 0.00000 0.00000 2.05918 R12 2.60740 0.00000 0.00000 -0.00001 -0.00001 2.60738 R13 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R14 2.05147 -0.00001 0.00000 -0.00007 -0.00007 2.05140 R15 2.04458 -0.00001 0.00000 -0.00005 -0.00005 2.04453 A1 2.11012 0.00001 0.00000 0.00005 0.00005 2.11017 A2 2.10551 0.00001 0.00000 0.00023 0.00023 2.10575 A3 1.99306 0.00000 0.00000 0.00020 0.00020 1.99326 A4 1.91768 -0.00006 0.00000 0.00027 0.00027 1.91794 A5 2.10599 -0.00002 0.00000 -0.00022 -0.00022 2.10577 A6 2.10999 0.00002 0.00000 0.00014 0.00014 2.11013 A7 1.57268 0.00001 0.00000 -0.00052 -0.00052 1.57216 A8 1.56297 0.00004 0.00000 0.00092 0.00092 1.56389 A9 1.99342 0.00000 0.00000 -0.00021 -0.00021 1.99322 A10 1.74375 -0.00008 0.00000 0.00021 0.00021 1.74395 A11 1.78171 0.00004 0.00000 -0.00029 -0.00029 1.78142 A12 1.52515 0.00002 0.00000 0.00025 0.00025 1.52540 A13 2.11108 0.00004 0.00000 -0.00009 -0.00009 2.11099 A14 2.12555 -0.00003 0.00000 -0.00021 -0.00021 2.12533 A15 1.97838 0.00001 0.00000 0.00024 0.00024 1.97862 A16 2.10686 -0.00011 0.00000 0.00009 0.00009 2.10695 A17 2.09701 0.00003 0.00000 -0.00033 -0.00033 2.09669 A18 2.06519 0.00008 0.00000 0.00037 0.00037 2.06556 A19 2.10685 -0.00006 0.00000 -0.00006 -0.00006 2.10679 A20 2.06541 0.00003 0.00000 0.00008 0.00008 2.06549 A21 2.09691 0.00002 0.00000 -0.00004 -0.00004 2.09687 A22 2.12510 0.00001 0.00000 0.00012 0.00012 2.12522 A23 2.11108 0.00001 0.00000 0.00006 0.00006 2.11114 A24 1.97849 0.00000 0.00000 0.00013 0.00013 1.97862 D1 1.78091 -0.00002 0.00000 -0.00056 -0.00056 1.78035 D2 -2.71308 -0.00006 0.00000 -0.00114 -0.00114 -2.71423 D3 0.00202 -0.00005 0.00000 -0.00198 -0.00198 0.00004 D4 -1.78919 0.00002 0.00000 0.00079 0.00079 -1.78839 D5 0.00001 -0.00001 0.00000 0.00021 0.00021 0.00022 D6 2.71511 -0.00001 0.00000 -0.00062 -0.00062 2.71449 D7 0.90974 -0.00005 0.00000 -0.00099 -0.00099 0.90875 D8 3.08876 -0.00003 0.00000 -0.00111 -0.00111 3.08764 D9 -1.21645 -0.00001 0.00000 -0.00083 -0.00083 -1.21729 D10 -1.23504 -0.00002 0.00000 -0.00059 -0.00059 -1.23564 D11 0.94397 0.00000 0.00000 -0.00071 -0.00071 0.94325 D12 2.92194 0.00001 0.00000 -0.00043 -0.00043 2.92151 D13 3.05472 -0.00002 0.00000 -0.00039 -0.00039 3.05433 D14 -1.04945 0.00000 0.00000 -0.00051 -0.00051 -1.04996 D15 0.92852 0.00002 0.00000 -0.00023 -0.00023 0.92829 D16 -1.04068 0.00003 0.00000 -0.00006 -0.00006 -1.04074 D17 1.91816 0.00004 0.00000 0.00086 0.00086 1.91901 D18 -2.97183 0.00003 0.00000 0.00019 0.00019 -2.97165 D19 -0.01299 0.00003 0.00000 0.00110 0.00110 -0.01189 D20 0.58390 0.00000 0.00000 0.00032 0.00032 0.58422 D21 -2.74045 0.00000 0.00000 0.00124 0.00124 -2.73921 D22 -0.00033 0.00002 0.00000 0.00045 0.00045 0.00012 D23 2.96241 0.00000 0.00000 0.00032 0.00032 2.96273 D24 -2.96243 0.00003 0.00000 -0.00038 -0.00038 -2.96281 D25 0.00031 0.00000 0.00000 -0.00051 -0.00051 -0.00020 D26 -0.58421 0.00000 0.00000 -0.00004 -0.00004 -0.58425 D27 2.97245 -0.00004 0.00000 -0.00095 -0.00095 2.97150 D28 2.73945 0.00003 0.00000 0.00008 0.00008 2.73953 D29 0.01292 -0.00002 0.00000 -0.00083 -0.00083 0.01209 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.001957 0.001800 NO RMS Displacement 0.000561 0.001200 YES Predicted change in Energy=-2.339237D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.128364 1.146987 -0.269320 2 6 0 1.607558 -0.148773 -0.244898 3 6 0 0.132005 -1.446966 0.535932 4 6 0 -0.935274 -1.105283 -0.269007 5 6 0 -1.424769 0.217957 -0.293890 6 6 0 -0.846257 1.198057 0.486168 7 1 0 1.427284 1.864757 0.484265 8 1 0 1.649244 -0.739407 -1.152104 9 1 0 0.610163 -2.413285 0.445563 10 1 0 -1.302827 -1.807077 -1.017191 11 1 0 -2.151137 0.486525 -1.060462 12 1 0 -0.425619 0.977419 1.462289 13 1 0 0.296020 -0.973832 1.499079 14 1 0 2.292177 -0.473997 0.528393 15 1 0 0.786788 1.592129 -1.196026 16 1 0 -1.110428 2.239393 0.358171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381744 0.000000 3 C 2.893053 2.114772 0.000000 4 C 3.054721 2.716889 1.379768 0.000000 5 C 2.717018 3.054816 2.425720 1.411095 0.000000 6 C 2.114829 2.893029 2.820570 2.425610 1.379768 7 H 1.082792 2.149065 3.556393 3.869139 3.384033 8 H 2.146883 1.083333 2.377419 2.755623 3.332061 9 H 3.668123 2.568959 1.081931 2.147058 3.407517 10 H 3.898268 3.437550 2.144904 1.089674 2.153787 11 H 3.437622 3.898274 3.391106 2.153735 1.089666 12 H 2.332829 2.883853 2.654567 2.755864 2.158529 13 H 2.884078 2.332876 1.085545 2.158586 2.756123 14 H 2.149045 1.082798 2.369192 3.383905 3.869191 15 H 1.083333 2.146869 3.558725 3.331801 2.755573 16 H 2.568907 3.668034 3.894159 3.407475 2.147136 6 7 8 9 10 6 C 0.000000 7 H 2.369279 0.000000 8 H 3.558824 3.083609 0.000000 9 H 3.894175 4.355552 2.536552 0.000000 10 H 3.391072 4.815625 3.142108 2.483277 0.000000 11 H 2.145006 4.134103 3.994271 4.278059 2.445835 12 H 1.085556 2.275336 3.753346 3.688286 3.830239 13 H 2.654786 3.219813 2.985790 1.811244 3.095516 14 H 3.556307 2.493945 1.818757 2.568437 4.134003 15 H 2.377374 1.818775 2.486327 4.332361 3.994130 16 H 1.081919 2.568313 4.332432 4.961399 4.278148 11 12 13 14 15 11 H 0.000000 12 H 3.095588 0.000000 13 H 3.830466 2.080745 0.000000 14 H 4.815610 3.219502 2.275239 0.000000 15 H 3.141997 2.985707 3.753479 3.083617 0.000000 16 H 2.483574 1.811247 3.688439 4.355362 2.536515 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 -1.456455 -0.691032 -0.254019 2 6 0 -1.456575 0.690712 -0.253991 3 6 0 0.379503 1.410338 0.509695 4 6 0 1.260095 0.705647 -0.285116 5 6 0 1.260348 -0.705448 -0.285086 6 6 0 0.379831 -1.410232 0.509727 7 1 0 -1.983833 -1.247212 0.510818 8 1 0 -1.293135 1.243046 -1.171501 9 1 0 0.265841 2.480747 0.400692 10 1 0 1.846323 1.223142 -1.044013 11 1 0 1.846626 -1.222693 -1.044104 12 1 0 0.064216 -1.040240 1.480255 13 1 0 0.064004 1.040505 1.480309 14 1 0 -1.984033 1.246733 0.510915 15 1 0 -1.292718 -1.243280 -1.171527 16 1 0 0.266227 -2.480652 0.400894 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3990636 3.8660830 2.4555707 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0460534688 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000014 0.000019 -0.000577 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860189771 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005358 -0.000008533 -0.000006567 2 6 0.000015504 0.000011485 -0.000001171 3 6 -0.000015166 -0.000006349 -0.000011119 4 6 -0.000004335 -0.000037399 0.000024896 5 6 0.000014795 0.000023547 0.000008673 6 6 -0.000016651 -0.000006417 -0.000004165 7 1 0.000000092 -0.000000617 0.000000848 8 1 -0.000008023 -0.000000590 0.000003153 9 1 0.000005990 0.000003738 0.000004219 10 1 -0.000000801 0.000013599 -0.000013529 11 1 0.000001395 -0.000000843 -0.000001802 12 1 0.000001003 -0.000000361 -0.000001497 13 1 -0.000000291 0.000008325 -0.000004185 14 1 0.000002399 0.000000966 -0.000000238 15 1 0.000000813 -0.000000235 0.000001860 16 1 -0.000002084 -0.000000316 0.000000625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037399 RMS 0.000009956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018435 RMS 0.000006893 Search for a saddle point. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.61281 0.00108 0.01017 0.01171 0.01615 Eigenvalues --- 0.01872 0.02705 0.03046 0.03325 0.03515 Eigenvalues --- 0.03805 0.04067 0.04392 0.05607 0.06317 Eigenvalues --- 0.07359 0.08125 0.09134 0.09485 0.10590 Eigenvalues --- 0.11111 0.11211 0.11555 0.12895 0.14593 Eigenvalues --- 0.19832 0.23966 0.25816 0.25868 0.26405 Eigenvalues --- 0.26630 0.26799 0.27415 0.27602 0.27821 Eigenvalues --- 0.28494 0.29523 0.44508 0.54842 0.61886 Eigenvalues --- 0.77419 0.82498 Eigenvectors required to have negative eigenvalues: R4 R1 A10 R12 A16 1 0.44029 -0.31097 0.27270 -0.25923 0.25438 R10 A11 D16 A19 D26 1 0.23995 -0.23961 -0.23164 0.17738 0.16957 RFO step: Lambda0=2.886570871D-09 Lambda=-2.48055951D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015130 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61112 -0.00001 0.00000 0.00002 0.00002 2.61114 R2 2.04618 0.00000 0.00000 0.00000 0.00000 2.04619 R3 2.04720 0.00000 0.00000 -0.00001 -0.00001 2.04719 R4 3.99634 0.00001 0.00000 -0.00011 -0.00011 3.99623 R5 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R6 2.04619 0.00000 0.00000 -0.00001 -0.00001 2.04619 R7 2.60738 0.00000 0.00000 -0.00001 -0.00001 2.60737 R8 2.04455 0.00000 0.00000 -0.00002 -0.00002 2.04454 R9 2.05138 0.00000 0.00000 0.00003 0.00003 2.05141 R10 2.66658 0.00002 0.00000 0.00003 0.00003 2.66661 R11 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05918 R12 2.60738 -0.00002 0.00000 -0.00001 -0.00001 2.60737 R13 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R14 2.05140 0.00000 0.00000 0.00000 0.00000 2.05140 R15 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A1 2.11017 0.00000 0.00000 -0.00003 -0.00003 2.11014 A2 2.10575 0.00000 0.00000 0.00000 0.00000 2.10575 A3 1.99326 0.00000 0.00000 0.00000 0.00000 1.99326 A4 1.91794 0.00001 0.00000 -0.00005 -0.00005 1.91790 A5 2.10577 0.00000 0.00000 -0.00005 -0.00005 2.10572 A6 2.11013 0.00000 0.00000 0.00002 0.00002 2.11014 A7 1.57216 -0.00001 0.00000 -0.00003 -0.00003 1.57213 A8 1.56389 0.00000 0.00000 0.00009 0.00009 1.56397 A9 1.99322 0.00000 0.00000 0.00003 0.00003 1.99325 A10 1.74395 0.00002 0.00000 0.00006 0.00006 1.74402 A11 1.78142 -0.00002 0.00000 -0.00004 -0.00004 1.78138 A12 1.52540 0.00000 0.00000 -0.00003 -0.00003 1.52538 A13 2.11099 0.00000 0.00000 0.00014 0.00014 2.11113 A14 2.12533 -0.00001 0.00000 -0.00013 -0.00013 2.12520 A15 1.97862 0.00000 0.00000 -0.00002 -0.00002 1.97860 A16 2.10695 0.00000 0.00000 -0.00012 -0.00012 2.10683 A17 2.09669 0.00001 0.00000 0.00019 0.00019 2.09688 A18 2.06556 -0.00001 0.00000 -0.00013 -0.00013 2.06544 A19 2.10679 0.00002 0.00000 0.00005 0.00005 2.10685 A20 2.06549 -0.00001 0.00000 -0.00004 -0.00004 2.06545 A21 2.09687 -0.00001 0.00000 -0.00001 -0.00001 2.09686 A22 2.12522 0.00000 0.00000 -0.00001 -0.00001 2.12521 A23 2.11114 0.00000 0.00000 -0.00001 -0.00001 2.11113 A24 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 D1 1.78035 0.00000 0.00000 -0.00007 -0.00007 1.78028 D2 -2.71423 0.00000 0.00000 -0.00017 -0.00017 -2.71439 D3 0.00004 0.00000 0.00000 -0.00016 -0.00016 -0.00011 D4 -1.78839 0.00000 0.00000 -0.00015 -0.00015 -1.78854 D5 0.00022 0.00000 0.00000 -0.00024 -0.00024 -0.00003 D6 2.71449 0.00000 0.00000 -0.00023 -0.00023 2.71425 D7 0.90875 0.00000 0.00000 0.00018 0.00018 0.90893 D8 3.08764 0.00000 0.00000 0.00034 0.00034 3.08798 D9 -1.21729 0.00000 0.00000 0.00031 0.00031 -1.21697 D10 -1.23564 0.00000 0.00000 0.00026 0.00026 -1.23538 D11 0.94325 0.00000 0.00000 0.00042 0.00042 0.94367 D12 2.92151 0.00000 0.00000 0.00039 0.00039 2.92190 D13 3.05433 0.00000 0.00000 0.00022 0.00022 3.05455 D14 -1.04996 0.00000 0.00000 0.00038 0.00038 -1.04958 D15 0.92829 0.00000 0.00000 0.00036 0.00036 0.92865 D16 -1.04074 -0.00001 0.00000 0.00006 0.00006 -1.04068 D17 1.91901 -0.00002 0.00000 -0.00032 -0.00032 1.91869 D18 -2.97165 0.00000 0.00000 0.00002 0.00002 -2.97163 D19 -0.01189 -0.00001 0.00000 -0.00037 -0.00037 -0.01226 D20 0.58422 0.00000 0.00000 0.00005 0.00005 0.58427 D21 -2.73921 -0.00001 0.00000 -0.00034 -0.00034 -2.73955 D22 0.00012 -0.00001 0.00000 -0.00017 -0.00017 -0.00006 D23 2.96273 0.00000 0.00000 -0.00017 -0.00017 2.96257 D24 -2.96281 -0.00001 0.00000 0.00017 0.00017 -2.96264 D25 -0.00020 0.00000 0.00000 0.00018 0.00018 -0.00002 D26 -0.58425 0.00000 0.00000 0.00002 0.00002 -0.58423 D27 2.97150 0.00000 0.00000 0.00007 0.00007 2.97156 D28 2.73953 0.00000 0.00000 0.00002 0.00002 2.73954 D29 0.01209 0.00000 0.00000 0.00006 0.00006 0.01215 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000484 0.001800 YES RMS Displacement 0.000151 0.001200 YES Predicted change in Energy=-1.095951D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3817 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0828 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0833 -DE/DX = 0.0 ! ! R4 R(2,3) 2.1148 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0833 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0828 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3798 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0819 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0855 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4111 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0897 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3798 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0897 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0856 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0819 -DE/DX = 0.0 ! ! A1 A(2,1,7) 120.9037 -DE/DX = 0.0 ! ! A2 A(2,1,15) 120.6504 -DE/DX = 0.0 ! ! A3 A(7,1,15) 114.2052 -DE/DX = 0.0 ! ! A4 A(1,2,3) 109.8901 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.6516 -DE/DX = 0.0 ! ! A6 A(1,2,14) 120.9013 -DE/DX = 0.0 ! ! A7 A(3,2,8) 90.0782 -DE/DX = 0.0 ! ! A8 A(3,2,14) 89.6041 -DE/DX = 0.0 ! ! A9 A(8,2,14) 114.2029 -DE/DX = 0.0 ! ! A10 A(2,3,4) 99.9212 -DE/DX = 0.0 ! ! A11 A(2,3,9) 102.0678 -DE/DX = 0.0 ! ! A12 A(2,3,13) 87.399 -DE/DX = 0.0 ! ! A13 A(4,3,9) 120.951 -DE/DX = 0.0 ! ! A14 A(4,3,13) 121.7725 -DE/DX = 0.0 ! ! A15 A(9,3,13) 113.3664 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.7194 -DE/DX = 0.0 ! ! A17 A(3,4,10) 120.1314 -DE/DX = 0.0 ! ! A18 A(5,4,10) 118.3481 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.7103 -DE/DX = 0.0 ! ! A20 A(4,5,11) 118.3439 -DE/DX = 0.0 ! ! A21 A(6,5,11) 120.1416 -DE/DX = 0.0 ! ! A22 A(5,6,12) 121.7661 -DE/DX = 0.0 ! ! A23 A(5,6,16) 120.9595 -DE/DX = 0.0 ! ! A24 A(12,6,16) 113.3668 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 102.0066 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) -155.5137 -DE/DX = 0.0 ! ! D3 D(7,1,2,14) 0.0025 -DE/DX = 0.0 ! ! D4 D(15,1,2,3) -102.4674 -DE/DX = 0.0 ! ! D5 D(15,1,2,8) 0.0124 -DE/DX = 0.0 ! ! D6 D(15,1,2,14) 155.5286 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 52.0676 -DE/DX = 0.0 ! ! D8 D(1,2,3,9) 176.9089 -DE/DX = 0.0 ! ! D9 D(1,2,3,13) -69.7453 -DE/DX = 0.0 ! ! D10 D(8,2,3,4) -70.7968 -DE/DX = 0.0 ! ! D11 D(8,2,3,9) 54.0445 -DE/DX = 0.0 ! ! D12 D(8,2,3,13) 167.3903 -DE/DX = 0.0 ! ! D13 D(14,2,3,4) 175.0002 -DE/DX = 0.0 ! ! D14 D(14,2,3,9) -60.1584 -DE/DX = 0.0 ! ! D15 D(14,2,3,13) 53.1873 -DE/DX = 0.0 ! ! D16 D(2,3,4,5) -59.6302 -DE/DX = 0.0 ! ! D17 D(2,3,4,10) 109.9514 -DE/DX = 0.0 ! ! D18 D(9,3,4,5) -170.2629 -DE/DX = 0.0 ! ! D19 D(9,3,4,10) -0.6813 -DE/DX = 0.0 ! ! D20 D(13,3,4,5) 33.4735 -DE/DX = 0.0 ! ! D21 D(13,3,4,10) -156.9449 -DE/DX = 0.0 ! ! D22 D(3,4,5,6) 0.0067 -DE/DX = 0.0 ! ! D23 D(3,4,5,11) 169.752 -DE/DX = 0.0 ! ! D24 D(10,4,5,6) -169.7568 -DE/DX = 0.0 ! ! D25 D(10,4,5,11) -0.0115 -DE/DX = 0.0 ! ! D26 D(4,5,6,12) -33.4751 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) 170.2541 -DE/DX = 0.0 ! ! D28 D(11,5,6,12) 156.9634 -DE/DX = 0.0 ! ! D29 D(11,5,6,16) 0.6926 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.128364 1.146987 -0.269320 2 6 0 1.607558 -0.148773 -0.244898 3 6 0 0.132005 -1.446966 0.535932 4 6 0 -0.935274 -1.105283 -0.269007 5 6 0 -1.424769 0.217957 -0.293890 6 6 0 -0.846257 1.198057 0.486168 7 1 0 1.427284 1.864757 0.484265 8 1 0 1.649244 -0.739407 -1.152104 9 1 0 0.610163 -2.413285 0.445563 10 1 0 -1.302827 -1.807077 -1.017191 11 1 0 -2.151137 0.486525 -1.060462 12 1 0 -0.425619 0.977419 1.462289 13 1 0 0.296020 -0.973832 1.499079 14 1 0 2.292177 -0.473997 0.528393 15 1 0 0.786788 1.592129 -1.196026 16 1 0 -1.110428 2.239393 0.358171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381744 0.000000 3 C 2.893053 2.114772 0.000000 4 C 3.054721 2.716889 1.379768 0.000000 5 C 2.717018 3.054816 2.425720 1.411095 0.000000 6 C 2.114829 2.893029 2.820570 2.425610 1.379768 7 H 1.082792 2.149065 3.556393 3.869139 3.384033 8 H 2.146883 1.083333 2.377419 2.755623 3.332061 9 H 3.668123 2.568959 1.081931 2.147058 3.407517 10 H 3.898268 3.437550 2.144904 1.089674 2.153787 11 H 3.437622 3.898274 3.391106 2.153735 1.089666 12 H 2.332829 2.883853 2.654567 2.755864 2.158529 13 H 2.884078 2.332876 1.085545 2.158586 2.756123 14 H 2.149045 1.082798 2.369192 3.383905 3.869191 15 H 1.083333 2.146869 3.558725 3.331801 2.755573 16 H 2.568907 3.668034 3.894159 3.407475 2.147136 6 7 8 9 10 6 C 0.000000 7 H 2.369279 0.000000 8 H 3.558824 3.083609 0.000000 9 H 3.894175 4.355552 2.536552 0.000000 10 H 3.391072 4.815625 3.142108 2.483277 0.000000 11 H 2.145006 4.134103 3.994271 4.278059 2.445835 12 H 1.085556 2.275336 3.753346 3.688286 3.830239 13 H 2.654786 3.219813 2.985790 1.811244 3.095516 14 H 3.556307 2.493945 1.818757 2.568437 4.134003 15 H 2.377374 1.818775 2.486327 4.332361 3.994130 16 H 1.081919 2.568313 4.332432 4.961399 4.278148 11 12 13 14 15 11 H 0.000000 12 H 3.095588 0.000000 13 H 3.830466 2.080745 0.000000 14 H 4.815610 3.219502 2.275239 0.000000 15 H 3.141997 2.985707 3.753479 3.083617 0.000000 16 H 2.483574 1.811247 3.688439 4.355362 2.536515 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 -1.456455 -0.691032 -0.254019 2 6 0 -1.456575 0.690712 -0.253991 3 6 0 0.379503 1.410338 0.509695 4 6 0 1.260095 0.705647 -0.285116 5 6 0 1.260348 -0.705448 -0.285086 6 6 0 0.379831 -1.410232 0.509727 7 1 0 -1.983833 -1.247212 0.510818 8 1 0 -1.293135 1.243046 -1.171501 9 1 0 0.265841 2.480747 0.400692 10 1 0 1.846323 1.223142 -1.044013 11 1 0 1.846626 -1.222693 -1.044104 12 1 0 0.064216 -1.040240 1.480255 13 1 0 0.064004 1.040505 1.480309 14 1 0 -1.984033 1.246733 0.510915 15 1 0 -1.292718 -1.243280 -1.171527 16 1 0 0.266227 -2.480652 0.400894 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3990636 3.8660830 2.4555707 ********************************************************************** 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 -- -1.05765 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65650 -0.61926 -0.58825 -0.53048 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32754 -0.32533 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22491 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24927 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05765 -0.95267 -0.92622 -0.80596 -0.75184 1 1 C 1S 0.27703 0.50618 -0.11936 -0.12799 0.40901 2 1PX 0.04592 -0.04485 -0.03282 0.05738 -0.03691 3 1PY 0.06286 0.14402 0.08514 -0.08315 -0.27844 4 1PZ 0.01256 -0.00509 -0.01092 0.06219 -0.00320 5 2 C 1S 0.27703 0.50620 0.11931 -0.12801 -0.40899 6 1PX 0.04593 -0.04483 0.03281 0.05737 0.03698 7 1PY -0.06285 -0.14402 0.08517 0.08314 -0.27844 8 1PZ 0.01256 -0.00510 0.01093 0.06219 0.00318 9 3 C 1S 0.34936 -0.08930 0.47059 0.36866 0.04131 10 1PX 0.04149 -0.11783 0.05604 -0.05848 0.16478 11 1PY -0.09845 0.03980 0.01113 0.08495 -0.02306 12 1PZ -0.05785 0.03547 -0.05757 0.12101 -0.05070 13 4 C 1S 0.42079 -0.30400 0.28784 -0.26962 0.18318 14 1PX -0.08915 -0.01587 -0.08312 -0.14991 0.01603 15 1PY -0.06851 0.06943 0.20468 0.20394 0.12114 16 1PZ 0.05901 -0.01162 0.06470 0.17736 0.00870 17 5 C 1S 0.42078 -0.30402 -0.28785 -0.26962 -0.18318 18 1PX -0.08919 -0.01583 0.08308 -0.14986 -0.01604 19 1PY 0.06851 -0.06943 0.20465 -0.20398 0.12113 20 1PZ 0.05900 -0.01162 -0.06470 0.17738 -0.00871 21 6 C 1S 0.34936 -0.08933 -0.47056 0.36871 -0.04133 22 1PX 0.04146 -0.11782 -0.05603 -0.05848 -0.16476 23 1PY 0.09846 -0.03983 0.01111 -0.08497 -0.02309 24 1PZ -0.05785 0.03548 0.05757 0.12102 0.05068 25 7 H 1S 0.11320 0.21068 -0.07933 -0.01902 0.28971 26 8 H 1S 0.11891 0.19664 0.08205 -0.05942 -0.27196 27 9 H 1S 0.12145 -0.01630 0.22681 0.21650 -0.00735 28 10 H 1S 0.13873 -0.12362 0.13521 -0.18303 0.11912 29 11 H 1S 0.13872 -0.12362 -0.13519 -0.18305 -0.11910 30 12 H 1S 0.16153 -0.00775 -0.17524 0.23630 0.03397 31 13 H 1S 0.16151 -0.00774 0.17525 0.23628 -0.03400 32 14 H 1S 0.11321 0.21069 0.07931 -0.01904 -0.28971 33 15 H 1S 0.11892 0.19663 -0.08207 -0.05940 0.27196 34 16 H 1S 0.12145 -0.01630 -0.22679 0.21654 0.00736 6 7 8 9 10 O O O O O Eigenvalues -- -0.65650 -0.61926 -0.58825 -0.53048 -0.51235 1 1 C 1S -0.14380 -0.01035 -0.00306 -0.02075 0.02207 2 1PX 0.03183 0.00561 -0.20018 0.10983 0.11565 3 1PY 0.09368 0.09568 -0.04468 -0.19086 0.56138 4 1PZ 0.04970 0.13627 0.42619 -0.22204 -0.02996 5 2 C 1S 0.14380 -0.01036 -0.00305 -0.02074 0.02208 6 1PX -0.03184 0.00564 -0.20017 0.10976 0.11574 7 1PY 0.09365 -0.09569 0.04463 0.19090 -0.56135 8 1PZ -0.04972 0.13628 0.42619 -0.22203 -0.02995 9 3 C 1S -0.23983 -0.06006 -0.00925 -0.00422 0.02878 10 1PX 0.14991 -0.01549 -0.08310 -0.24086 -0.00974 11 1PY -0.11918 -0.34620 0.09871 0.04814 0.04902 12 1PZ -0.25305 0.15539 0.15880 0.30682 0.14793 13 4 C 1S 0.28060 -0.00135 0.02506 -0.01985 -0.01978 14 1PX 0.07043 -0.13022 0.20767 0.18651 0.14030 15 1PY 0.16664 -0.29726 -0.03797 -0.28607 0.05525 16 1PZ -0.11738 0.23164 -0.13231 -0.16007 -0.07080 17 5 C 1S -0.28060 -0.00139 0.02504 -0.01990 -0.01977 18 1PX -0.07050 -0.13030 0.20765 0.18645 0.14034 19 1PY 0.16663 0.29725 0.03804 0.28614 -0.05521 20 1PZ 0.11741 0.23164 -0.13232 -0.16012 -0.07084 21 6 C 1S 0.23980 -0.06010 -0.00922 -0.00422 0.02878 22 1PX -0.14988 -0.01555 -0.08311 -0.24091 -0.00977 23 1PY -0.11916 0.34622 -0.09875 -0.04825 -0.04907 24 1PZ 0.25301 0.15535 0.15882 0.30679 0.14792 25 7 H 1S -0.07767 0.02118 0.28216 -0.07453 -0.25524 26 8 H 1S 0.12474 -0.11914 -0.24208 0.19877 -0.17006 27 9 H 1S -0.18741 -0.26311 0.05767 0.03521 0.03386 28 10 H 1S 0.25960 -0.24393 0.13831 0.04719 0.10221 29 11 H 1S -0.25962 -0.24394 0.13830 0.04720 0.10224 30 12 H 1S 0.24392 0.14806 0.10463 0.23682 0.10532 31 13 H 1S -0.24398 0.14805 0.10463 0.23686 0.10534 32 14 H 1S 0.07764 0.02118 0.28217 -0.07451 -0.25519 33 15 H 1S -0.12474 -0.11911 -0.24210 0.19877 -0.17003 34 16 H 1S 0.18740 -0.26313 0.05773 0.03532 0.03391 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 0.02235 0.01005 -0.00109 0.00357 0.00033 2 1PX -0.00030 -0.30310 -0.11940 -0.16865 -0.15838 3 1PY -0.00350 -0.03428 0.00179 0.10860 -0.00100 4 1PZ 0.04544 -0.18966 0.26959 -0.04913 0.37588 5 2 C 1S -0.02235 0.01004 0.00110 0.00357 -0.00034 6 1PX 0.00024 -0.30329 0.11883 -0.16847 0.15863 7 1PY -0.00355 0.03422 0.00189 -0.10863 -0.00092 8 1PZ -0.04551 -0.18930 -0.26996 -0.04952 -0.37579 9 3 C 1S -0.05073 -0.00708 0.05270 0.00574 -0.01050 10 1PX -0.08750 0.31279 0.11411 0.07432 -0.10604 11 1PY 0.48472 -0.04653 0.01127 0.32985 -0.05701 12 1PZ -0.11760 0.22661 -0.29451 -0.03721 0.23670 13 4 C 1S -0.06370 0.02311 -0.06556 0.04697 0.02025 14 1PX 0.14283 0.28485 -0.25095 0.04253 0.14705 15 1PY 0.00403 0.18501 -0.02524 -0.38700 -0.00522 16 1PZ -0.20131 0.27595 0.20696 0.19849 -0.13769 17 5 C 1S 0.06368 0.02300 0.06559 0.04695 -0.02030 18 1PX -0.14270 0.28438 0.25149 0.04234 -0.14725 19 1PY 0.00406 -0.18488 -0.02558 0.38700 -0.00553 20 1PZ 0.20131 0.27636 -0.20647 0.19854 0.13735 21 6 C 1S 0.05073 -0.00697 -0.05270 0.00572 0.01051 22 1PX 0.08742 0.31300 -0.11356 0.07442 0.10584 23 1PY 0.48468 0.04646 0.01145 -0.32994 -0.05673 24 1PZ 0.11770 0.22593 0.29496 -0.03737 -0.23674 25 7 H 1S 0.03495 0.02489 0.20541 -0.00867 0.28241 26 8 H 1S 0.02449 0.09158 0.19983 -0.03114 0.27945 27 9 H 1S 0.34738 -0.08516 0.05370 0.26963 -0.06267 28 10 H 1S 0.12692 0.05483 -0.27259 -0.22242 0.16197 29 11 H 1S -0.12690 0.05425 0.27272 -0.22250 -0.16178 30 12 H 1S 0.18674 0.09105 0.20058 -0.15855 -0.18441 31 13 H 1S -0.18665 0.09154 -0.20036 -0.15836 0.18454 32 14 H 1S -0.03499 0.02516 -0.20538 -0.00896 -0.28244 33 15 H 1S -0.02447 0.09182 -0.19966 -0.03144 -0.27948 34 16 H 1S -0.34734 -0.08496 -0.05389 0.26970 0.06244 16 17 18 19 20 O O V V V Eigenvalues -- -0.32754 -0.32533 0.01731 0.03067 0.09826 1 1 C 1S 0.02573 0.07505 0.04535 -0.07008 -0.05846 2 1PX -0.21691 0.47783 0.21419 -0.48716 -0.34847 3 1PY -0.02294 -0.09990 -0.04214 0.07022 0.05626 4 1PZ -0.10851 0.18604 0.09087 -0.19698 -0.14645 5 2 C 1S -0.02540 0.07518 0.04534 0.07013 0.05848 6 1PX 0.21896 0.47688 0.21397 0.48726 0.34848 7 1PY -0.02248 0.10009 0.04215 0.07034 0.05634 8 1PZ 0.10928 0.18549 0.09077 0.19697 0.14642 9 3 C 1S 0.05743 -0.04459 -0.08128 -0.01821 -0.04926 10 1PX -0.46795 0.03625 0.47982 -0.03014 0.34797 11 1PY -0.16001 0.03861 0.14472 0.00644 0.09824 12 1PZ -0.26444 -0.04193 0.28361 -0.02148 0.17990 13 4 C 1S 0.00053 0.00632 -0.00422 0.01672 -0.05364 14 1PX -0.20583 0.34219 -0.22897 0.34355 -0.30369 15 1PY -0.03526 0.02192 -0.04738 0.00929 -0.00291 16 1PZ -0.25352 0.29717 -0.20913 0.29246 -0.29858 17 5 C 1S -0.00047 0.00638 -0.00426 -0.01677 0.05367 18 1PX 0.20735 0.34131 -0.22885 -0.34363 0.30370 19 1PY -0.03528 -0.02167 0.04729 0.00923 -0.00284 20 1PZ 0.25480 0.29609 -0.20900 -0.29253 0.29855 21 6 C 1S -0.05761 -0.04435 -0.08128 0.01819 0.04924 22 1PX 0.46810 0.03426 0.47983 0.03035 -0.34795 23 1PY -0.16010 -0.03793 -0.14464 0.00638 0.09817 24 1PZ 0.26432 -0.04307 0.28366 0.02160 -0.17992 25 7 H 1S 0.05221 0.01000 0.04854 0.04307 -0.00079 26 8 H 1S -0.07560 0.02368 0.04274 -0.03128 -0.00197 27 9 H 1S -0.04129 0.00883 0.00709 -0.00184 -0.02128 28 10 H 1S 0.05372 -0.00676 -0.03357 -0.01095 0.00096 29 11 H 1S -0.05376 -0.00655 -0.03355 0.01096 -0.00100 30 12 H 1S -0.00685 -0.09704 0.01201 0.07275 -0.01734 31 13 H 1S 0.00643 -0.09706 0.01206 -0.07276 0.01735 32 14 H 1S -0.05217 0.01019 0.04855 -0.04304 0.00081 33 15 H 1S 0.07569 0.02333 0.04272 0.03127 0.00194 34 16 H 1S 0.04134 0.00865 0.00708 0.00185 0.02129 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 0.00309 0.20523 -0.02410 -0.01619 2 1PX 0.00023 0.01142 0.06740 0.17243 -0.00056 3 1PY 0.02358 -0.00185 0.62740 0.02387 0.01614 4 1PZ 0.00049 -0.00454 0.02765 -0.39916 0.04776 5 2 C 1S -0.01087 0.00309 -0.20502 -0.02576 -0.01621 6 1PX -0.00023 0.01143 -0.06893 0.17184 -0.00048 7 1PY 0.02358 0.00186 0.62757 -0.01873 -0.01626 8 1PZ -0.00049 -0.00453 -0.02436 -0.39947 0.04775 9 3 C 1S -0.03952 -0.14406 0.02929 -0.01858 -0.14538 10 1PX -0.13002 -0.22020 0.00110 -0.00921 -0.10945 11 1PY 0.22593 0.08938 0.00181 0.04006 0.40410 12 1PZ 0.02699 0.31187 0.00560 -0.01832 -0.07989 13 4 C 1S -0.14344 0.07215 0.00615 0.02417 0.24219 14 1PX -0.05723 -0.29675 -0.00661 -0.00120 -0.07232 15 1PY 0.56919 0.06221 -0.03707 0.01709 0.15064 16 1PZ 0.04740 0.29522 -0.00636 0.00457 0.06975 17 5 C 1S 0.14338 0.07215 -0.00630 0.02407 0.24174 18 1PX 0.05707 -0.29667 0.00662 -0.00115 -0.07215 19 1PY 0.56925 -0.06230 -0.03696 -0.01742 -0.15073 20 1PZ -0.04743 0.29518 0.00633 0.00461 0.06961 21 6 C 1S 0.03959 -0.14405 -0.02914 -0.01879 -0.14519 22 1PX 0.13004 -0.22020 -0.00104 -0.00920 -0.10921 23 1PY 0.22594 -0.08930 0.00205 -0.04001 -0.40390 24 1PZ -0.02703 0.31186 -0.00545 -0.01833 -0.08000 25 7 H 1S 0.00907 0.00538 0.16382 0.41305 -0.02808 26 8 H 1S -0.00329 -0.00747 -0.16520 -0.36642 0.06341 27 9 H 1S -0.24696 0.04552 -0.02651 -0.02840 -0.29833 28 10 H 1S -0.11073 0.31079 0.01457 -0.02075 -0.16621 29 11 H 1S 0.11076 0.31074 -0.01445 -0.02084 -0.16604 30 12 H 1S -0.07519 -0.20582 0.01942 0.03873 0.28603 31 13 H 1S 0.07517 -0.20579 -0.01970 0.03862 0.28604 32 14 H 1S -0.00907 0.00539 -0.16718 0.41176 -0.02799 33 15 H 1S 0.00328 -0.00747 0.16817 -0.36502 0.06336 34 16 H 1S 0.24690 0.04557 0.02666 -0.02816 -0.29827 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22491 0.22901 0.23496 0.23825 1 1 C 1S -0.00715 0.08898 0.09913 -0.47079 -0.02672 2 1PX 0.01920 -0.03849 -0.02246 0.13194 -0.00499 3 1PY -0.00767 0.02376 -0.06795 -0.03114 -0.04029 4 1PZ 0.00277 0.01453 -0.01959 -0.06231 0.02915 5 2 C 1S 0.00715 -0.08891 0.09928 0.47085 0.02679 6 1PX -0.01920 0.03846 -0.02253 -0.13196 0.00498 7 1PY -0.00767 0.02382 0.06789 -0.03112 -0.04024 8 1PZ -0.00274 -0.01452 -0.01957 0.06230 -0.02915 9 3 C 1S 0.21333 -0.16663 0.39974 0.00830 0.18661 10 1PX 0.23193 0.01935 -0.04587 0.01072 -0.05094 11 1PY -0.03866 0.11579 0.14259 0.01538 0.36952 12 1PZ -0.34139 -0.15118 0.14490 0.01122 -0.00763 13 4 C 1S -0.35219 0.34019 -0.00637 0.07380 0.15156 14 1PX 0.24858 0.13175 0.05825 0.04254 -0.07850 15 1PY -0.03105 -0.05533 -0.03320 0.00478 -0.28431 16 1PZ -0.17392 -0.15567 -0.08048 -0.07035 0.10149 17 5 C 1S 0.35242 -0.34029 -0.00623 -0.07373 -0.15113 18 1PX -0.24865 -0.13162 0.05834 -0.04255 0.07877 19 1PY -0.03125 -0.05531 0.03320 0.00470 -0.28466 20 1PZ 0.17393 0.15562 -0.08055 0.07037 -0.10177 21 6 C 1S -0.21341 0.16696 0.39962 -0.00842 -0.18670 22 1PX -0.23205 -0.01939 -0.04585 -0.01075 0.05075 23 1PY -0.03892 0.11593 -0.14266 0.01541 0.36994 24 1PZ 0.34139 0.15131 0.14476 -0.01120 0.00798 25 7 H 1S 0.00310 -0.07166 -0.07816 0.40766 -0.02331 26 8 H 1S -0.00439 0.03590 -0.10355 -0.25308 -0.01887 27 9 H 1S -0.14862 -0.00155 -0.38436 -0.00013 -0.43402 28 10 H 1S 0.04819 -0.39976 -0.05162 -0.11425 0.10999 29 11 H 1S -0.04837 0.39980 -0.05183 0.11418 -0.11066 30 12 H 1S -0.20132 -0.31435 -0.32114 -0.00297 0.02454 31 13 H 1S 0.20145 0.31398 -0.32141 0.00303 -0.02492 32 14 H 1S -0.00314 0.07159 -0.07826 -0.40772 0.02324 33 15 H 1S 0.00441 -0.03595 -0.10350 0.25301 0.01881 34 16 H 1S 0.14839 0.00145 -0.38439 0.00024 0.43448 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24462 0.24927 1 1 C 1S -0.04517 0.10637 -0.35960 0.06483 2 1PX 0.00376 0.16418 0.05170 0.01034 3 1PY 0.03318 0.00620 0.27293 -0.01623 4 1PZ 0.00751 -0.45105 0.04896 0.00116 5 2 C 1S -0.04499 -0.10875 -0.35881 -0.06474 6 1PX 0.00378 -0.16377 0.05284 -0.01034 7 1PY -0.03324 0.00433 -0.27296 -0.01616 8 1PZ 0.00742 0.45132 0.04599 -0.00119 9 3 C 1S 0.09254 -0.00079 0.10176 0.31163 10 1PX 0.12663 -0.00479 -0.04618 -0.02346 11 1PY 0.14350 0.02434 -0.01138 -0.08959 12 1PZ -0.22883 -0.01023 0.05700 0.17357 13 4 C 1S -0.29810 0.01270 0.01754 0.06270 14 1PX -0.06813 -0.01015 0.03859 0.19795 15 1PY -0.24377 -0.02366 0.01506 0.05210 16 1PZ 0.12824 0.01387 -0.02874 -0.26122 17 5 C 1S -0.29833 -0.01262 0.01761 -0.06278 18 1PX -0.06801 0.01041 0.03845 -0.19803 19 1PY 0.24317 -0.02373 -0.01487 0.05210 20 1PZ 0.12808 -0.01405 -0.02855 0.26132 21 6 C 1S 0.09228 0.00148 0.10165 -0.31170 22 1PX 0.12668 0.00450 -0.04622 0.02351 23 1PY -0.14287 0.02440 0.01117 -0.08968 24 1PZ -0.22868 0.01057 0.05686 -0.17364 25 7 H 1S 0.04085 0.27222 0.33056 -0.05603 26 8 H 1S 0.04555 0.42752 0.37281 0.05661 27 9 H 1S -0.19952 -0.02461 -0.06156 -0.10417 28 10 H 1S 0.39650 0.01074 -0.05141 -0.28367 29 11 H 1S 0.39625 -0.01104 -0.05123 0.28383 30 12 H 1S 0.17196 -0.01633 -0.12825 0.38444 31 13 H 1S 0.17208 0.01551 -0.12849 -0.38432 32 14 H 1S 0.04082 -0.26997 0.33227 0.05596 33 15 H 1S 0.04571 -0.42509 0.37566 -0.05672 34 16 H 1S -0.19880 0.02417 -0.06172 0.10417 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11901 2 1PX -0.01111 1.02285 3 1PY -0.05838 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1PX 0.00000 0.00000 0.00000 0.00000 0.98522 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 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 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.08812 12 1PZ 0.00000 1.07115 13 4 C 1S 0.00000 0.00000 1.10056 14 1PX 0.00000 0.00000 0.00000 1.00954 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99308 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.05070 17 5 C 1S 0.00000 1.10056 18 1PX 0.00000 0.00000 1.00957 19 1PY 0.00000 0.00000 0.00000 0.99307 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.05070 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.12398 22 1PX 0.00000 0.98518 23 1PY 0.00000 0.00000 1.08813 24 1PZ 0.00000 0.00000 0.00000 1.07114 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86255 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85615 27 9 H 1S 0.00000 0.86534 28 10 H 1S 0.00000 0.00000 0.86250 29 11 H 1S 0.00000 0.00000 0.00000 0.86249 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.85079 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.85079 32 14 H 1S 0.00000 0.86255 33 15 H 1S 0.00000 0.00000 0.85614 34 16 H 1S 0.00000 0.00000 0.00000 0.86534 Gross orbital populations: 1 1 1 C 1S 1.11901 2 1PX 1.02285 3 1PY 1.02276 4 1PZ 1.11573 5 2 C 1S 1.11901 6 1PX 1.02283 7 1PY 1.02275 8 1PZ 1.11571 9 3 C 1S 1.12397 10 1PX 0.98522 11 1PY 1.08812 12 1PZ 1.07115 13 4 C 1S 1.10056 14 1PX 1.00954 15 1PY 0.99308 16 1PZ 1.05070 17 5 C 1S 1.10056 18 1PX 1.00957 19 1PY 0.99307 20 1PZ 1.05070 21 6 C 1S 1.12398 22 1PX 0.98518 23 1PY 1.08813 24 1PZ 1.07114 25 7 H 1S 0.86255 26 8 H 1S 0.85615 27 9 H 1S 0.86534 28 10 H 1S 0.86250 29 11 H 1S 0.86249 30 12 H 1S 0.85079 31 13 H 1S 0.85079 32 14 H 1S 0.86255 33 15 H 1S 0.85614 34 16 H 1S 0.86534 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280352 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.280303 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.268463 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153883 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.153909 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.268431 7 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862548 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856146 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865343 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862501 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862493 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850794 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.850794 0.000000 0.000000 0.000000 14 H 0.000000 0.862555 0.000000 0.000000 15 H 0.000000 0.000000 0.856141 0.000000 16 H 0.000000 0.000000 0.000000 0.865343 Mulliken charges: 1 1 C -0.280352 2 C -0.280303 3 C -0.268463 4 C -0.153883 5 C -0.153909 6 C -0.268431 7 H 0.137452 8 H 0.143854 9 H 0.134657 10 H 0.137499 11 H 0.137507 12 H 0.149206 13 H 0.149206 14 H 0.137445 15 H 0.143859 16 H 0.134657 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000959 2 C 0.000996 3 C 0.015400 4 C -0.016385 5 C -0.016402 6 C 0.015432 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5314 Y= 0.0002 Z= 0.1479 Tot= 0.5516 N-N= 1.440460534688D+02 E-N=-2.461421347467D+02 KE=-2.102704242658D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057650 -1.075196 2 O -0.952671 -0.971437 3 O -0.926221 -0.941264 4 O -0.805958 -0.818318 5 O -0.751845 -0.777572 6 O -0.656497 -0.680205 7 O -0.619261 -0.613087 8 O -0.588253 -0.586488 9 O -0.530477 -0.499585 10 O -0.512345 -0.489808 11 O -0.501746 -0.505155 12 O -0.462288 -0.453822 13 O -0.461049 -0.480584 14 O -0.440217 -0.447706 15 O -0.429249 -0.457711 16 O -0.327543 -0.360854 17 O -0.325334 -0.354730 18 V 0.017313 -0.260076 19 V 0.030672 -0.254562 20 V 0.098258 -0.218329 21 V 0.184950 -0.168037 22 V 0.193657 -0.188128 23 V 0.209704 -0.151706 24 V 0.210098 -0.237063 25 V 0.216292 -0.211605 26 V 0.218230 -0.178894 27 V 0.224915 -0.243697 28 V 0.229015 -0.244550 29 V 0.234958 -0.245858 30 V 0.238252 -0.189019 31 V 0.239732 -0.207074 32 V 0.244457 -0.201743 33 V 0.244618 -0.228605 34 V 0.249274 -0.209641 Total kinetic energy from orbitals=-2.102704242658D+01 1|1| IMPERIAL COLLEGE-CHWS-102|FTS|RPM6|ZDO|C6H10|WQT14|14-Feb-2017|0| |# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ul trafine pop=full gfprint||Title Card Required||0,1|C,1.1283643099,1.14 69867023,-0.2693204375|C,1.607558277,-0.1487729591,-0.2448977765|C,0.1 320047452,-1.4469659694,0.5359323448|C,-0.9352739971,-1.1052829155,-0. 2690069018|C,-1.424768735,0.2179572973,-0.2938895125|C,-0.8462572018,1 .1980566888,0.4861676358|H,1.4272843095,1.8647574164,0.4842653417|H,1. 6492439198,-0.7394074385,-1.1521043191|H,0.6101632293,-2.4132851822,0. 4455628048|H,-1.3028266696,-1.8070768211,-1.0171907037|H,-2.1511367668 ,0.4865247534,-1.0604620433|H,-0.4256193518,0.9774194912,1.4622894886| H,0.2960198648,-0.9738324539,1.4990790124|H,2.292177291,-0.4739971447, 0.5283929442|H,0.786788436,1.592129012,-1.19602638|H,-1.1104276604,2.2 393925228,0.3581705021||Version=EM64W-G09RevD.01|State=1-A|HF=0.112860 2|RMSD=5.587e-009|RMSF=9.956e-006|Dipole=0.195893,0.0734272,0.0576634| PG=C01 [X(C6H10)]||@ Cherishing children is the mark of a civilized society. -- Joan Ganz Cooney Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 14 16:32:59 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_jmol.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.1283643099,1.1469867023,-0.2693204375 C,0,1.607558277,-0.1487729591,-0.2448977765 C,0,0.1320047452,-1.4469659694,0.5359323448 C,0,-0.9352739971,-1.1052829155,-0.2690069018 C,0,-1.424768735,0.2179572973,-0.2938895125 C,0,-0.8462572018,1.1980566888,0.4861676358 H,0,1.4272843095,1.8647574164,0.4842653417 H,0,1.6492439198,-0.7394074385,-1.1521043191 H,0,0.6101632293,-2.4132851822,0.4455628048 H,0,-1.3028266696,-1.8070768211,-1.0171907037 H,0,-2.1511367668,0.4865247534,-1.0604620433 H,0,-0.4256193518,0.9774194912,1.4622894886 H,0,0.2960198648,-0.9738324539,1.4990790124 H,0,2.292177291,-0.4739971447,0.5283929442 H,0,0.786788436,1.592129012,-1.19602638 H,0,-1.1104276604,2.2393925228,0.3581705021 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3817 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0828 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0833 calculate D2E/DX2 analytically ! ! R4 R(2,3) 2.1148 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0833 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0828 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3798 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0819 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0855 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.4111 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0897 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3798 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0897 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0856 calculate D2E/DX2 analytically ! ! R15 R(6,16) 1.0819 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 120.9037 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 120.6504 calculate D2E/DX2 analytically ! ! A3 A(7,1,15) 114.2052 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 109.8901 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.6516 calculate D2E/DX2 analytically ! ! A6 A(1,2,14) 120.9013 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 90.0782 calculate D2E/DX2 analytically ! ! A8 A(3,2,14) 89.6041 calculate D2E/DX2 analytically ! ! A9 A(8,2,14) 114.2029 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 99.9212 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 102.0678 calculate D2E/DX2 analytically ! ! A12 A(2,3,13) 87.399 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 120.951 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 121.7725 calculate D2E/DX2 analytically ! ! A15 A(9,3,13) 113.3664 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 120.7194 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 120.1314 calculate D2E/DX2 analytically ! ! A18 A(5,4,10) 118.3481 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 120.7103 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 118.3439 calculate D2E/DX2 analytically ! ! A21 A(6,5,11) 120.1416 calculate D2E/DX2 analytically ! ! A22 A(5,6,12) 121.7661 calculate D2E/DX2 analytically ! ! A23 A(5,6,16) 120.9595 calculate D2E/DX2 analytically ! ! A24 A(12,6,16) 113.3668 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 102.0066 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,8) -155.5137 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,14) 0.0025 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,3) -102.4674 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,8) 0.0124 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,14) 155.5286 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 52.0676 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,9) 176.9089 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,13) -69.7453 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,4) -70.7968 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,9) 54.0445 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,13) 167.3903 calculate D2E/DX2 analytically ! ! D13 D(14,2,3,4) 175.0002 calculate D2E/DX2 analytically ! ! D14 D(14,2,3,9) -60.1584 calculate D2E/DX2 analytically ! ! D15 D(14,2,3,13) 53.1873 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,5) -59.6302 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,10) 109.9514 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,5) -170.2629 calculate D2E/DX2 analytically ! ! D19 D(9,3,4,10) -0.6813 calculate D2E/DX2 analytically ! ! D20 D(13,3,4,5) 33.4735 calculate D2E/DX2 analytically ! ! D21 D(13,3,4,10) -156.9449 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,6) 0.0067 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,11) 169.752 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,6) -169.7568 calculate D2E/DX2 analytically ! ! D25 D(10,4,5,11) -0.0115 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,12) -33.4751 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,16) 170.2541 calculate D2E/DX2 analytically ! ! D28 D(11,5,6,12) 156.9634 calculate D2E/DX2 analytically ! ! D29 D(11,5,6,16) 0.6926 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 1.128364 1.146987 -0.269320 2 6 0 1.607558 -0.148773 -0.244898 3 6 0 0.132005 -1.446966 0.535932 4 6 0 -0.935274 -1.105283 -0.269007 5 6 0 -1.424769 0.217957 -0.293890 6 6 0 -0.846257 1.198057 0.486168 7 1 0 1.427284 1.864757 0.484265 8 1 0 1.649244 -0.739407 -1.152104 9 1 0 0.610163 -2.413285 0.445563 10 1 0 -1.302827 -1.807077 -1.017191 11 1 0 -2.151137 0.486525 -1.060462 12 1 0 -0.425619 0.977419 1.462289 13 1 0 0.296020 -0.973832 1.499079 14 1 0 2.292177 -0.473997 0.528393 15 1 0 0.786788 1.592129 -1.196026 16 1 0 -1.110428 2.239393 0.358171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381744 0.000000 3 C 2.893053 2.114772 0.000000 4 C 3.054721 2.716889 1.379768 0.000000 5 C 2.717018 3.054816 2.425720 1.411095 0.000000 6 C 2.114829 2.893029 2.820570 2.425610 1.379768 7 H 1.082792 2.149065 3.556393 3.869139 3.384033 8 H 2.146883 1.083333 2.377419 2.755623 3.332061 9 H 3.668123 2.568959 1.081931 2.147058 3.407517 10 H 3.898268 3.437550 2.144904 1.089674 2.153787 11 H 3.437622 3.898274 3.391106 2.153735 1.089666 12 H 2.332829 2.883853 2.654567 2.755864 2.158529 13 H 2.884078 2.332876 1.085545 2.158586 2.756123 14 H 2.149045 1.082798 2.369192 3.383905 3.869191 15 H 1.083333 2.146869 3.558725 3.331801 2.755573 16 H 2.568907 3.668034 3.894159 3.407475 2.147136 6 7 8 9 10 6 C 0.000000 7 H 2.369279 0.000000 8 H 3.558824 3.083609 0.000000 9 H 3.894175 4.355552 2.536552 0.000000 10 H 3.391072 4.815625 3.142108 2.483277 0.000000 11 H 2.145006 4.134103 3.994271 4.278059 2.445835 12 H 1.085556 2.275336 3.753346 3.688286 3.830239 13 H 2.654786 3.219813 2.985790 1.811244 3.095516 14 H 3.556307 2.493945 1.818757 2.568437 4.134003 15 H 2.377374 1.818775 2.486327 4.332361 3.994130 16 H 1.081919 2.568313 4.332432 4.961399 4.278148 11 12 13 14 15 11 H 0.000000 12 H 3.095588 0.000000 13 H 3.830466 2.080745 0.000000 14 H 4.815610 3.219502 2.275239 0.000000 15 H 3.141997 2.985707 3.753479 3.083617 0.000000 16 H 2.483574 1.811247 3.688439 4.355362 2.536515 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 -1.456455 -0.691032 -0.254019 2 6 0 -1.456575 0.690712 -0.253991 3 6 0 0.379503 1.410338 0.509695 4 6 0 1.260095 0.705647 -0.285116 5 6 0 1.260348 -0.705448 -0.285086 6 6 0 0.379831 -1.410232 0.509727 7 1 0 -1.983833 -1.247212 0.510818 8 1 0 -1.293135 1.243046 -1.171501 9 1 0 0.265841 2.480747 0.400692 10 1 0 1.846323 1.223142 -1.044013 11 1 0 1.846626 -1.222693 -1.044104 12 1 0 0.064216 -1.040240 1.480255 13 1 0 0.064004 1.040505 1.480309 14 1 0 -1.984033 1.246733 0.510915 15 1 0 -1.292718 -1.243280 -1.171527 16 1 0 0.266227 -2.480652 0.400894 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3990636 3.8660830 2.4555707 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.752300399060 -1.305861083231 -0.480025687977 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 C2 Shell 2 SP 6 bf 5 - 8 -2.752527479294 1.305256613119 -0.479972820737 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 C3 Shell 3 SP 6 bf 9 - 12 0.717156578270 2.665152826975 0.963184052064 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 C4 Shell 4 SP 6 bf 13 - 16 2.381235087105 1.333478713212 -0.538791826132 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 C5 Shell 5 SP 6 bf 17 - 20 2.381711850826 -1.333104210215 -0.538735224747 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 C6 Shell 6 SP 6 bf 21 - 24 0.717775748421 -2.664952880118 0.963245018397 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -3.748901890188 -2.356888298666 0.965306358015 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 H8 Shell 8 S 6 bf 26 - 26 -2.443670224205 2.349017394668 -2.213815319768 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 27 - 27 0.502365984921 4.687931672583 0.757198550453 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 3.489043991536 2.311403425397 -1.972899417878 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 H11 Shell 11 S 6 bf 29 - 29 3.489618060844 -2.310555534042 -1.973070170122 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 H12 Shell 12 S 6 bf 30 - 30 0.121350718218 -1.965769192505 2.797276733626 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 0.120950237362 1.966269454109 2.797378879100 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 H14 Shell 14 S 6 bf 32 - 32 -3.749279199582 2.355984097576 0.965489629586 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -2.442882844868 -2.349459219546 -2.213865332065 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 0.503096848359 -4.687753678024 0.757579023842 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 144.0460534688 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: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 1\mtd 3_TS\OptTS_TS_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860189771 A.U. after 2 cycles NFock= 1 Conv=0.93D-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=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.43D-04 Max=8.92D-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=3.47D-07 Max=1.94D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=3.97D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.70D-09 Max=2.65D-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 -- -1.05765 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65650 -0.61926 -0.58825 -0.53048 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32754 -0.32533 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22491 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24927 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05765 -0.95267 -0.92622 -0.80596 -0.75184 1 1 C 1S 0.27703 0.50618 -0.11936 -0.12799 0.40901 2 1PX 0.04592 -0.04485 -0.03282 0.05738 -0.03691 3 1PY 0.06286 0.14402 0.08514 -0.08315 -0.27844 4 1PZ 0.01256 -0.00509 -0.01092 0.06219 -0.00320 5 2 C 1S 0.27703 0.50620 0.11931 -0.12801 -0.40899 6 1PX 0.04593 -0.04483 0.03281 0.05737 0.03698 7 1PY -0.06285 -0.14402 0.08517 0.08314 -0.27844 8 1PZ 0.01256 -0.00510 0.01093 0.06219 0.00318 9 3 C 1S 0.34936 -0.08930 0.47059 0.36866 0.04131 10 1PX 0.04149 -0.11783 0.05604 -0.05848 0.16478 11 1PY -0.09845 0.03980 0.01113 0.08495 -0.02306 12 1PZ -0.05785 0.03547 -0.05757 0.12101 -0.05070 13 4 C 1S 0.42079 -0.30400 0.28784 -0.26962 0.18318 14 1PX -0.08915 -0.01587 -0.08312 -0.14991 0.01603 15 1PY -0.06851 0.06943 0.20468 0.20394 0.12114 16 1PZ 0.05901 -0.01162 0.06470 0.17736 0.00870 17 5 C 1S 0.42078 -0.30402 -0.28785 -0.26962 -0.18318 18 1PX -0.08919 -0.01583 0.08308 -0.14986 -0.01604 19 1PY 0.06851 -0.06943 0.20465 -0.20398 0.12113 20 1PZ 0.05900 -0.01162 -0.06470 0.17738 -0.00871 21 6 C 1S 0.34936 -0.08933 -0.47056 0.36871 -0.04133 22 1PX 0.04146 -0.11782 -0.05603 -0.05848 -0.16476 23 1PY 0.09846 -0.03983 0.01111 -0.08497 -0.02309 24 1PZ -0.05785 0.03548 0.05757 0.12102 0.05068 25 7 H 1S 0.11320 0.21068 -0.07933 -0.01902 0.28971 26 8 H 1S 0.11891 0.19664 0.08205 -0.05942 -0.27196 27 9 H 1S 0.12145 -0.01630 0.22681 0.21650 -0.00735 28 10 H 1S 0.13873 -0.12362 0.13521 -0.18303 0.11912 29 11 H 1S 0.13872 -0.12362 -0.13519 -0.18305 -0.11910 30 12 H 1S 0.16153 -0.00775 -0.17524 0.23630 0.03397 31 13 H 1S 0.16151 -0.00774 0.17525 0.23628 -0.03400 32 14 H 1S 0.11321 0.21069 0.07931 -0.01904 -0.28971 33 15 H 1S 0.11892 0.19663 -0.08207 -0.05940 0.27196 34 16 H 1S 0.12145 -0.01630 -0.22679 0.21654 0.00736 6 7 8 9 10 O O O O O Eigenvalues -- -0.65650 -0.61926 -0.58825 -0.53048 -0.51235 1 1 C 1S -0.14380 -0.01035 -0.00306 -0.02075 0.02207 2 1PX 0.03183 0.00561 -0.20018 0.10983 0.11565 3 1PY 0.09368 0.09568 -0.04468 -0.19086 0.56138 4 1PZ 0.04970 0.13627 0.42619 -0.22204 -0.02996 5 2 C 1S 0.14380 -0.01036 -0.00305 -0.02074 0.02208 6 1PX -0.03184 0.00564 -0.20017 0.10976 0.11574 7 1PY 0.09365 -0.09569 0.04463 0.19090 -0.56135 8 1PZ -0.04972 0.13628 0.42619 -0.22203 -0.02995 9 3 C 1S -0.23983 -0.06006 -0.00925 -0.00422 0.02878 10 1PX 0.14991 -0.01549 -0.08310 -0.24086 -0.00974 11 1PY -0.11918 -0.34620 0.09871 0.04814 0.04902 12 1PZ -0.25305 0.15539 0.15880 0.30682 0.14793 13 4 C 1S 0.28060 -0.00135 0.02506 -0.01985 -0.01978 14 1PX 0.07043 -0.13022 0.20767 0.18651 0.14030 15 1PY 0.16664 -0.29726 -0.03797 -0.28607 0.05525 16 1PZ -0.11738 0.23164 -0.13231 -0.16007 -0.07080 17 5 C 1S -0.28060 -0.00139 0.02504 -0.01990 -0.01977 18 1PX -0.07050 -0.13030 0.20765 0.18645 0.14034 19 1PY 0.16663 0.29725 0.03804 0.28614 -0.05521 20 1PZ 0.11741 0.23164 -0.13232 -0.16012 -0.07084 21 6 C 1S 0.23980 -0.06010 -0.00922 -0.00422 0.02878 22 1PX -0.14988 -0.01555 -0.08311 -0.24091 -0.00977 23 1PY -0.11916 0.34622 -0.09875 -0.04825 -0.04907 24 1PZ 0.25301 0.15535 0.15882 0.30679 0.14792 25 7 H 1S -0.07767 0.02118 0.28216 -0.07453 -0.25524 26 8 H 1S 0.12474 -0.11914 -0.24208 0.19877 -0.17006 27 9 H 1S -0.18741 -0.26311 0.05767 0.03521 0.03386 28 10 H 1S 0.25960 -0.24393 0.13831 0.04719 0.10221 29 11 H 1S -0.25962 -0.24394 0.13830 0.04720 0.10224 30 12 H 1S 0.24392 0.14806 0.10463 0.23682 0.10532 31 13 H 1S -0.24398 0.14805 0.10463 0.23686 0.10534 32 14 H 1S 0.07764 0.02118 0.28217 -0.07451 -0.25519 33 15 H 1S -0.12474 -0.11911 -0.24210 0.19877 -0.17003 34 16 H 1S 0.18740 -0.26313 0.05773 0.03532 0.03391 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 0.02235 0.01005 -0.00109 0.00357 0.00033 2 1PX -0.00030 -0.30310 -0.11940 -0.16865 -0.15838 3 1PY -0.00350 -0.03428 0.00179 0.10860 -0.00100 4 1PZ 0.04544 -0.18966 0.26959 -0.04913 0.37588 5 2 C 1S -0.02235 0.01004 0.00110 0.00357 -0.00034 6 1PX 0.00024 -0.30329 0.11883 -0.16847 0.15863 7 1PY -0.00355 0.03422 0.00189 -0.10863 -0.00092 8 1PZ -0.04551 -0.18930 -0.26996 -0.04952 -0.37579 9 3 C 1S -0.05073 -0.00708 0.05270 0.00574 -0.01050 10 1PX -0.08750 0.31279 0.11411 0.07432 -0.10604 11 1PY 0.48472 -0.04653 0.01127 0.32985 -0.05701 12 1PZ -0.11760 0.22661 -0.29451 -0.03721 0.23670 13 4 C 1S -0.06370 0.02311 -0.06556 0.04697 0.02025 14 1PX 0.14283 0.28485 -0.25095 0.04253 0.14705 15 1PY 0.00403 0.18501 -0.02524 -0.38700 -0.00522 16 1PZ -0.20131 0.27595 0.20696 0.19849 -0.13769 17 5 C 1S 0.06368 0.02300 0.06559 0.04695 -0.02030 18 1PX -0.14270 0.28438 0.25149 0.04234 -0.14725 19 1PY 0.00406 -0.18488 -0.02558 0.38700 -0.00553 20 1PZ 0.20131 0.27636 -0.20647 0.19854 0.13735 21 6 C 1S 0.05073 -0.00697 -0.05270 0.00572 0.01051 22 1PX 0.08742 0.31300 -0.11356 0.07442 0.10584 23 1PY 0.48468 0.04646 0.01145 -0.32994 -0.05673 24 1PZ 0.11770 0.22593 0.29496 -0.03737 -0.23674 25 7 H 1S 0.03495 0.02489 0.20541 -0.00867 0.28241 26 8 H 1S 0.02449 0.09158 0.19983 -0.03114 0.27945 27 9 H 1S 0.34738 -0.08516 0.05370 0.26963 -0.06267 28 10 H 1S 0.12692 0.05483 -0.27259 -0.22242 0.16197 29 11 H 1S -0.12690 0.05425 0.27272 -0.22250 -0.16178 30 12 H 1S 0.18674 0.09105 0.20058 -0.15855 -0.18441 31 13 H 1S -0.18665 0.09154 -0.20036 -0.15836 0.18454 32 14 H 1S -0.03499 0.02516 -0.20538 -0.00896 -0.28244 33 15 H 1S -0.02447 0.09182 -0.19966 -0.03144 -0.27948 34 16 H 1S -0.34734 -0.08496 -0.05389 0.26970 0.06244 16 17 18 19 20 O O V V V Eigenvalues -- -0.32754 -0.32533 0.01731 0.03067 0.09826 1 1 C 1S 0.02573 0.07505 0.04535 -0.07008 -0.05846 2 1PX -0.21691 0.47783 0.21419 -0.48716 -0.34847 3 1PY -0.02294 -0.09990 -0.04214 0.07022 0.05626 4 1PZ -0.10851 0.18604 0.09087 -0.19698 -0.14645 5 2 C 1S -0.02540 0.07518 0.04534 0.07013 0.05848 6 1PX 0.21896 0.47688 0.21397 0.48726 0.34848 7 1PY -0.02248 0.10009 0.04215 0.07034 0.05634 8 1PZ 0.10928 0.18549 0.09077 0.19697 0.14642 9 3 C 1S 0.05743 -0.04459 -0.08128 -0.01821 -0.04926 10 1PX -0.46795 0.03625 0.47982 -0.03014 0.34797 11 1PY -0.16001 0.03861 0.14472 0.00644 0.09824 12 1PZ -0.26444 -0.04193 0.28361 -0.02148 0.17990 13 4 C 1S 0.00053 0.00632 -0.00422 0.01672 -0.05364 14 1PX -0.20583 0.34219 -0.22897 0.34355 -0.30369 15 1PY -0.03526 0.02192 -0.04738 0.00929 -0.00291 16 1PZ -0.25352 0.29717 -0.20913 0.29246 -0.29858 17 5 C 1S -0.00047 0.00638 -0.00426 -0.01677 0.05367 18 1PX 0.20735 0.34131 -0.22885 -0.34363 0.30370 19 1PY -0.03528 -0.02167 0.04729 0.00923 -0.00284 20 1PZ 0.25480 0.29609 -0.20900 -0.29253 0.29855 21 6 C 1S -0.05761 -0.04435 -0.08128 0.01819 0.04924 22 1PX 0.46810 0.03426 0.47983 0.03035 -0.34795 23 1PY -0.16010 -0.03793 -0.14464 0.00638 0.09817 24 1PZ 0.26432 -0.04307 0.28366 0.02160 -0.17992 25 7 H 1S 0.05221 0.01000 0.04854 0.04307 -0.00079 26 8 H 1S -0.07560 0.02368 0.04274 -0.03128 -0.00197 27 9 H 1S -0.04129 0.00883 0.00709 -0.00184 -0.02128 28 10 H 1S 0.05372 -0.00676 -0.03357 -0.01095 0.00096 29 11 H 1S -0.05376 -0.00655 -0.03355 0.01096 -0.00100 30 12 H 1S -0.00685 -0.09704 0.01201 0.07275 -0.01734 31 13 H 1S 0.00643 -0.09706 0.01206 -0.07276 0.01735 32 14 H 1S -0.05217 0.01019 0.04855 -0.04304 0.00081 33 15 H 1S 0.07569 0.02333 0.04272 0.03127 0.00194 34 16 H 1S 0.04134 0.00865 0.00708 0.00185 0.02129 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 0.00309 0.20523 -0.02410 -0.01619 2 1PX 0.00023 0.01142 0.06740 0.17243 -0.00056 3 1PY 0.02358 -0.00185 0.62740 0.02387 0.01614 4 1PZ 0.00049 -0.00454 0.02765 -0.39916 0.04776 5 2 C 1S -0.01087 0.00309 -0.20502 -0.02576 -0.01621 6 1PX -0.00023 0.01143 -0.06893 0.17184 -0.00048 7 1PY 0.02358 0.00186 0.62757 -0.01873 -0.01626 8 1PZ -0.00049 -0.00453 -0.02436 -0.39947 0.04775 9 3 C 1S -0.03952 -0.14406 0.02929 -0.01858 -0.14538 10 1PX -0.13002 -0.22020 0.00110 -0.00921 -0.10945 11 1PY 0.22593 0.08938 0.00181 0.04006 0.40410 12 1PZ 0.02699 0.31187 0.00560 -0.01832 -0.07989 13 4 C 1S -0.14344 0.07215 0.00615 0.02417 0.24219 14 1PX -0.05723 -0.29675 -0.00661 -0.00120 -0.07232 15 1PY 0.56919 0.06221 -0.03707 0.01709 0.15064 16 1PZ 0.04740 0.29522 -0.00636 0.00457 0.06975 17 5 C 1S 0.14338 0.07215 -0.00630 0.02407 0.24174 18 1PX 0.05707 -0.29667 0.00662 -0.00115 -0.07215 19 1PY 0.56925 -0.06230 -0.03696 -0.01742 -0.15073 20 1PZ -0.04743 0.29518 0.00633 0.00461 0.06961 21 6 C 1S 0.03959 -0.14405 -0.02914 -0.01879 -0.14519 22 1PX 0.13004 -0.22020 -0.00104 -0.00920 -0.10921 23 1PY 0.22594 -0.08930 0.00205 -0.04001 -0.40390 24 1PZ -0.02703 0.31186 -0.00545 -0.01833 -0.08000 25 7 H 1S 0.00907 0.00538 0.16382 0.41305 -0.02808 26 8 H 1S -0.00329 -0.00747 -0.16520 -0.36642 0.06341 27 9 H 1S -0.24696 0.04552 -0.02651 -0.02840 -0.29833 28 10 H 1S -0.11073 0.31079 0.01457 -0.02075 -0.16621 29 11 H 1S 0.11076 0.31074 -0.01445 -0.02084 -0.16604 30 12 H 1S -0.07519 -0.20582 0.01942 0.03873 0.28603 31 13 H 1S 0.07517 -0.20579 -0.01970 0.03862 0.28604 32 14 H 1S -0.00907 0.00539 -0.16718 0.41176 -0.02799 33 15 H 1S 0.00328 -0.00747 0.16817 -0.36502 0.06336 34 16 H 1S 0.24690 0.04557 0.02666 -0.02816 -0.29827 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22491 0.22901 0.23496 0.23825 1 1 C 1S -0.00715 0.08898 0.09913 -0.47079 -0.02672 2 1PX 0.01920 -0.03849 -0.02246 0.13194 -0.00499 3 1PY -0.00767 0.02376 -0.06795 -0.03114 -0.04029 4 1PZ 0.00277 0.01453 -0.01959 -0.06231 0.02915 5 2 C 1S 0.00715 -0.08891 0.09928 0.47085 0.02679 6 1PX -0.01920 0.03846 -0.02253 -0.13196 0.00498 7 1PY -0.00767 0.02382 0.06789 -0.03112 -0.04024 8 1PZ -0.00274 -0.01452 -0.01957 0.06230 -0.02915 9 3 C 1S 0.21333 -0.16663 0.39974 0.00830 0.18661 10 1PX 0.23193 0.01935 -0.04587 0.01072 -0.05094 11 1PY -0.03866 0.11579 0.14259 0.01538 0.36952 12 1PZ -0.34139 -0.15118 0.14490 0.01122 -0.00763 13 4 C 1S -0.35219 0.34019 -0.00637 0.07380 0.15156 14 1PX 0.24858 0.13175 0.05825 0.04254 -0.07850 15 1PY -0.03105 -0.05533 -0.03320 0.00478 -0.28431 16 1PZ -0.17392 -0.15567 -0.08048 -0.07035 0.10149 17 5 C 1S 0.35242 -0.34029 -0.00623 -0.07373 -0.15113 18 1PX -0.24865 -0.13162 0.05834 -0.04255 0.07877 19 1PY -0.03125 -0.05531 0.03320 0.00470 -0.28466 20 1PZ 0.17393 0.15562 -0.08055 0.07037 -0.10177 21 6 C 1S -0.21341 0.16696 0.39962 -0.00842 -0.18670 22 1PX -0.23205 -0.01939 -0.04585 -0.01075 0.05075 23 1PY -0.03892 0.11593 -0.14266 0.01541 0.36994 24 1PZ 0.34139 0.15131 0.14476 -0.01120 0.00798 25 7 H 1S 0.00310 -0.07166 -0.07816 0.40766 -0.02331 26 8 H 1S -0.00439 0.03590 -0.10355 -0.25308 -0.01887 27 9 H 1S -0.14862 -0.00155 -0.38436 -0.00013 -0.43402 28 10 H 1S 0.04819 -0.39976 -0.05162 -0.11425 0.10999 29 11 H 1S -0.04837 0.39980 -0.05183 0.11418 -0.11066 30 12 H 1S -0.20132 -0.31435 -0.32114 -0.00297 0.02454 31 13 H 1S 0.20145 0.31398 -0.32141 0.00303 -0.02492 32 14 H 1S -0.00314 0.07159 -0.07826 -0.40772 0.02324 33 15 H 1S 0.00441 -0.03595 -0.10350 0.25301 0.01881 34 16 H 1S 0.14839 0.00145 -0.38439 0.00024 0.43448 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24462 0.24927 1 1 C 1S -0.04517 0.10637 -0.35960 0.06483 2 1PX 0.00376 0.16418 0.05170 0.01034 3 1PY 0.03318 0.00620 0.27293 -0.01623 4 1PZ 0.00751 -0.45105 0.04896 0.00116 5 2 C 1S -0.04499 -0.10875 -0.35881 -0.06474 6 1PX 0.00378 -0.16377 0.05284 -0.01034 7 1PY -0.03324 0.00433 -0.27296 -0.01616 8 1PZ 0.00742 0.45132 0.04599 -0.00119 9 3 C 1S 0.09254 -0.00079 0.10176 0.31163 10 1PX 0.12663 -0.00479 -0.04618 -0.02346 11 1PY 0.14350 0.02434 -0.01138 -0.08959 12 1PZ -0.22883 -0.01023 0.05700 0.17357 13 4 C 1S -0.29810 0.01270 0.01754 0.06270 14 1PX -0.06813 -0.01015 0.03859 0.19795 15 1PY -0.24377 -0.02366 0.01506 0.05210 16 1PZ 0.12824 0.01387 -0.02874 -0.26122 17 5 C 1S -0.29833 -0.01262 0.01761 -0.06278 18 1PX -0.06801 0.01041 0.03845 -0.19803 19 1PY 0.24317 -0.02373 -0.01487 0.05210 20 1PZ 0.12808 -0.01405 -0.02855 0.26132 21 6 C 1S 0.09228 0.00148 0.10165 -0.31170 22 1PX 0.12668 0.00450 -0.04622 0.02351 23 1PY -0.14287 0.02440 0.01117 -0.08968 24 1PZ -0.22868 0.01057 0.05686 -0.17364 25 7 H 1S 0.04085 0.27222 0.33056 -0.05603 26 8 H 1S 0.04555 0.42752 0.37281 0.05661 27 9 H 1S -0.19952 -0.02461 -0.06156 -0.10417 28 10 H 1S 0.39650 0.01074 -0.05141 -0.28367 29 11 H 1S 0.39625 -0.01104 -0.05123 0.28383 30 12 H 1S 0.17196 -0.01633 -0.12825 0.38444 31 13 H 1S 0.17208 0.01551 -0.12849 -0.38432 32 14 H 1S 0.04082 -0.26997 0.33227 0.05596 33 15 H 1S 0.04571 -0.42509 0.37566 -0.05672 34 16 H 1S -0.19880 0.02417 -0.06172 0.10417 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11901 2 1PX -0.01111 1.02285 3 1PY -0.05838 0.00964 1.02276 4 1PZ -0.00607 -0.03900 0.00814 1.11573 5 2 C 1S 0.30558 0.07394 0.49433 0.03029 1.11901 6 1PX 0.07401 0.66179 -0.05165 0.22472 -0.01111 7 1PY -0.49432 0.05191 -0.64641 0.02010 0.05837 8 1PZ 0.03025 0.22467 -0.02008 0.19349 -0.00607 9 3 C 1S -0.00427 -0.03245 0.00091 -0.01398 0.01373 10 1PX -0.00869 0.00867 0.02250 0.00303 -0.10898 11 1PY 0.00408 0.00738 0.01018 0.00281 -0.04826 12 1PZ -0.01254 -0.01816 0.01455 -0.00979 -0.06668 13 4 C 1S -0.00625 -0.01333 0.00012 -0.00549 -0.00181 14 1PX 0.03931 0.21616 -0.02929 0.08626 0.02101 15 1PY 0.00579 0.02322 -0.00578 0.01110 0.00429 16 1PZ 0.02947 0.17255 -0.02461 0.06739 0.02367 17 5 C 1S -0.00181 -0.00221 0.00068 0.00571 -0.00624 18 1PX 0.02102 -0.00768 -0.02388 0.00273 0.03933 19 1PY -0.00428 -0.00048 0.00598 -0.00784 -0.00578 20 1PZ 0.02367 -0.01320 -0.02096 0.00325 0.02948 21 6 C 1S 0.01371 0.13449 -0.01941 0.04802 -0.00427 22 1PX -0.10896 -0.39975 0.08573 -0.17377 -0.00869 23 1PY 0.04823 0.14900 -0.01731 0.05793 -0.00408 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0.30661 16 1PZ -0.01322 0.02096 0.00325 0.25177 0.62772 17 5 C 1S -0.01329 -0.00012 -0.00548 -0.00276 -0.00241 18 1PX 0.21615 0.02933 0.08624 -0.00708 0.00221 19 1PY -0.02316 -0.00578 -0.01107 -0.00749 -0.02565 20 1PZ 0.17253 0.02464 0.06737 -0.01580 -0.02079 21 6 C 1S -0.03245 -0.00092 -0.01397 -0.03374 0.04137 22 1PX 0.00866 -0.02249 0.00303 0.04138 -0.22933 23 1PY -0.00737 0.01017 -0.00281 -0.02945 0.07222 24 1PZ -0.01817 -0.01455 -0.00979 0.01851 -0.12797 25 7 H 1S -0.01902 0.01500 -0.01896 0.00897 -0.03440 26 8 H 1S 0.14421 0.39657 -0.69512 0.00666 -0.01388 27 9 H 1S -0.00256 0.00106 -0.00025 0.55285 -0.07280 28 10 H 1S 0.02531 0.00143 0.00860 -0.01270 -0.01416 29 11 H 1S 0.00329 0.00007 0.00160 0.03982 0.05911 30 12 H 1S -0.05383 -0.00734 -0.01923 0.00453 -0.00086 31 13 H 1S 0.02224 -0.00135 0.01235 0.55219 -0.24677 32 14 H 1S -0.38379 0.39854 0.59525 -0.00043 -0.02491 33 15 H 1S -0.01684 0.01202 0.00265 0.00881 -0.03339 34 16 H 1S -0.00543 -0.01366 -0.00214 0.01342 -0.01322 11 12 13 14 15 11 1PY 1.08812 12 1PZ -0.04793 1.07115 13 4 C 1S -0.25614 -0.27038 1.10056 14 1PX 0.34420 0.51659 0.05275 1.00954 15 1PY -0.06649 -0.18071 0.02898 0.02693 0.99308 16 1PZ -0.12770 0.07686 -0.03463 -0.00524 -0.02304 17 5 C 1S 0.01312 -0.00890 0.28491 0.01667 -0.48756 18 1PX 0.01875 -0.01477 0.01647 0.36974 -0.01345 19 1PY 0.01554 0.00070 0.48759 0.01376 -0.64803 20 1PZ 0.00113 -0.01488 0.03084 0.24240 -0.01648 21 6 C 1S 0.02945 0.01850 -0.00276 -0.00709 0.00748 22 1PX -0.07226 -0.12795 -0.00241 0.00221 0.02565 23 1PY 0.02696 0.04457 -0.01311 -0.01877 0.01552 24 1PZ -0.04460 -0.11507 -0.00890 -0.01476 -0.00069 25 7 H 1S -0.01418 -0.02079 0.00204 -0.00865 -0.00212 26 8 H 1S -0.00271 -0.01079 0.00071 0.02823 0.00429 27 9 H 1S 0.80673 -0.10573 -0.01343 0.01603 -0.00251 28 10 H 1S 0.00703 0.02011 0.56719 0.42552 0.38016 29 11 H 1S -0.02668 -0.02001 -0.01954 -0.00766 0.01995 30 12 H 1S -0.01641 0.00242 -0.01652 -0.03881 0.01708 31 13 H 1S -0.30642 0.70775 0.00167 0.02994 -0.00606 32 14 H 1S -0.00040 -0.01253 0.00801 0.03161 0.00795 33 15 H 1S -0.01341 -0.01841 0.00161 -0.00247 0.00098 34 16 H 1S -0.00995 -0.00218 0.04892 0.00310 -0.06704 16 17 18 19 20 16 1PZ 1.05070 17 5 C 1S 0.03089 1.10056 18 1PX 0.24240 0.05279 1.00957 19 1PY 0.01657 -0.02899 -0.02692 0.99307 20 1PZ 0.31147 -0.03461 -0.00523 0.02305 1.05070 21 6 C 1S -0.01580 0.29853 -0.36407 -0.23888 0.25176 22 1PX -0.02079 0.33398 0.19651 -0.30655 0.62768 23 1PY -0.00113 0.25613 -0.34411 -0.06659 0.12777 24 1PZ -0.01488 -0.27036 0.51662 0.18084 0.07688 25 7 H 1S -0.00719 0.00801 0.03161 -0.00794 0.03352 26 8 H 1S 0.02079 0.00161 -0.00247 -0.00098 -0.00104 27 9 H 1S -0.00266 0.04892 0.00308 0.06705 0.00971 28 10 H 1S -0.56406 -0.01954 -0.00765 -0.01996 -0.00999 29 11 H 1S -0.01001 0.56721 0.42557 -0.38002 -0.56410 30 12 H 1S -0.03439 0.00167 0.02993 0.00607 0.00068 31 13 H 1S 0.00068 -0.01652 -0.03881 -0.01708 -0.03439 32 14 H 1S 0.03353 0.00203 -0.00865 0.00212 -0.00719 33 15 H 1S -0.00103 0.00072 0.02822 -0.00428 0.02078 34 16 H 1S 0.00972 -0.01343 0.01604 0.00252 -0.00266 21 22 23 24 25 21 6 C 1S 1.12398 22 1PX -0.03118 0.98518 23 1PY -0.03049 -0.00294 1.08813 24 1PZ 0.03545 -0.02439 0.04793 1.07114 25 7 H 1S -0.00044 -0.02490 0.00039 -0.01253 0.86255 26 8 H 1S 0.00882 -0.03341 0.01341 -0.01841 0.07692 27 9 H 1S 0.01342 -0.01322 0.00995 -0.00218 -0.00197 28 10 H 1S 0.03982 0.05911 0.02669 -0.02001 0.00247 29 11 H 1S -0.01270 -0.01419 -0.00702 0.02011 0.00015 30 12 H 1S 0.55217 -0.24685 0.30651 0.70769 0.00609 31 13 H 1S 0.00452 -0.00086 0.01640 0.00241 0.00585 32 14 H 1S 0.00896 -0.03439 0.01417 -0.02079 -0.02606 33 15 H 1S 0.00667 -0.01389 0.00271 -0.01080 -0.01059 34 16 H 1S 0.55287 -0.07272 -0.80674 -0.10561 0.00681 26 27 28 29 30 26 8 H 1S 0.85615 27 9 H 1S 0.00619 0.86534 28 10 H 1S 0.00669 -0.01992 0.86250 29 11 H 1S 0.00308 -0.01274 -0.01510 0.86249 30 12 H 1S 0.00253 0.00060 0.00759 0.07758 0.85079 31 13 H 1S 0.00105 -0.00635 0.07758 0.00758 0.04881 32 14 H 1S -0.01059 0.00681 0.00015 0.00247 0.00585 33 15 H 1S -0.02616 -0.00233 0.00308 0.00669 0.00105 34 16 H 1S -0.00233 0.00219 -0.01275 -0.01991 -0.00635 31 32 33 34 31 13 H 1S 0.85079 32 14 H 1S 0.00610 0.86255 33 15 H 1S 0.00253 0.07692 0.85614 34 16 H 1S 0.00060 -0.00197 0.00619 0.86534 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11901 2 1PX 0.00000 1.02285 3 1PY 0.00000 0.00000 1.02276 4 1PZ 0.00000 0.00000 0.00000 1.11573 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11901 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 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 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.02283 7 1PY 0.00000 1.02275 8 1PZ 0.00000 0.00000 1.11571 9 3 C 1S 0.00000 0.00000 0.00000 1.12397 10 1PX 0.00000 0.00000 0.00000 0.00000 0.98522 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 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 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.08812 12 1PZ 0.00000 1.07115 13 4 C 1S 0.00000 0.00000 1.10056 14 1PX 0.00000 0.00000 0.00000 1.00954 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99308 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.05070 17 5 C 1S 0.00000 1.10056 18 1PX 0.00000 0.00000 1.00957 19 1PY 0.00000 0.00000 0.00000 0.99307 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.05070 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.12398 22 1PX 0.00000 0.98518 23 1PY 0.00000 0.00000 1.08813 24 1PZ 0.00000 0.00000 0.00000 1.07114 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86255 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85615 27 9 H 1S 0.00000 0.86534 28 10 H 1S 0.00000 0.00000 0.86250 29 11 H 1S 0.00000 0.00000 0.00000 0.86249 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.85079 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.85079 32 14 H 1S 0.00000 0.86255 33 15 H 1S 0.00000 0.00000 0.85614 34 16 H 1S 0.00000 0.00000 0.00000 0.86534 Gross orbital populations: 1 1 1 C 1S 1.11901 2 1PX 1.02285 3 1PY 1.02276 4 1PZ 1.11573 5 2 C 1S 1.11901 6 1PX 1.02283 7 1PY 1.02275 8 1PZ 1.11571 9 3 C 1S 1.12397 10 1PX 0.98522 11 1PY 1.08812 12 1PZ 1.07115 13 4 C 1S 1.10056 14 1PX 1.00954 15 1PY 0.99308 16 1PZ 1.05070 17 5 C 1S 1.10056 18 1PX 1.00957 19 1PY 0.99307 20 1PZ 1.05070 21 6 C 1S 1.12398 22 1PX 0.98518 23 1PY 1.08813 24 1PZ 1.07114 25 7 H 1S 0.86255 26 8 H 1S 0.85615 27 9 H 1S 0.86534 28 10 H 1S 0.86250 29 11 H 1S 0.86249 30 12 H 1S 0.85079 31 13 H 1S 0.85079 32 14 H 1S 0.86255 33 15 H 1S 0.85614 34 16 H 1S 0.86534 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280352 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.280303 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.268463 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153883 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.153909 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.268431 7 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862548 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856146 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865343 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862501 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862493 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850794 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.850794 0.000000 0.000000 0.000000 14 H 0.000000 0.862555 0.000000 0.000000 15 H 0.000000 0.000000 0.856141 0.000000 16 H 0.000000 0.000000 0.000000 0.865343 Mulliken charges: 1 1 C -0.280352 2 C -0.280303 3 C -0.268463 4 C -0.153883 5 C -0.153909 6 C -0.268431 7 H 0.137452 8 H 0.143854 9 H 0.134657 10 H 0.137499 11 H 0.137507 12 H 0.149206 13 H 0.149206 14 H 0.137445 15 H 0.143859 16 H 0.134657 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000959 2 C 0.000996 3 C 0.015400 4 C -0.016385 5 C -0.016402 6 C 0.015432 APT charges: 1 1 C -0.303817 2 C -0.303694 3 C -0.219798 4 C -0.194337 5 C -0.194395 6 C -0.219720 7 H 0.150705 8 H 0.135706 9 H 0.154930 10 H 0.154264 11 H 0.154285 12 H 0.122221 13 H 0.122244 14 H 0.150686 15 H 0.135714 16 H 0.154933 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017398 2 C -0.017302 3 C 0.057376 4 C -0.040073 5 C -0.040111 6 C 0.057434 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5314 Y= 0.0002 Z= 0.1479 Tot= 0.5516 N-N= 1.440460534688D+02 E-N=-2.461421347467D+02 KE=-2.102704242652D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057650 -1.075196 2 O -0.952671 -0.971437 3 O -0.926221 -0.941264 4 O -0.805958 -0.818318 5 O -0.751845 -0.777572 6 O -0.656497 -0.680205 7 O -0.619261 -0.613087 8 O -0.588253 -0.586488 9 O -0.530477 -0.499585 10 O -0.512345 -0.489808 11 O -0.501746 -0.505155 12 O -0.462288 -0.453822 13 O -0.461049 -0.480584 14 O -0.440217 -0.447706 15 O -0.429249 -0.457711 16 O -0.327543 -0.360854 17 O -0.325334 -0.354730 18 V 0.017313 -0.260076 19 V 0.030672 -0.254562 20 V 0.098258 -0.218329 21 V 0.184950 -0.168037 22 V 0.193657 -0.188128 23 V 0.209704 -0.151706 24 V 0.210098 -0.237063 25 V 0.216292 -0.211605 26 V 0.218230 -0.178894 27 V 0.224915 -0.243697 28 V 0.229015 -0.244550 29 V 0.234958 -0.245858 30 V 0.238252 -0.189019 31 V 0.239732 -0.207074 32 V 0.244457 -0.201743 33 V 0.244618 -0.228605 34 V 0.249274 -0.209641 Total kinetic energy from orbitals=-2.102704242652D+01 Exact polarizability: 62.757 0.000 67.159 -6.717 -0.001 33.559 Approx polarizability: 52.473 -0.001 60.152 -7.645 -0.001 24.972 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -948.5221 -2.6043 -1.1511 -0.1617 -0.0062 2.5426 Low frequencies --- 4.3527 145.0674 200.5285 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5141473 4.9022211 3.6314530 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 -- -948.5221 145.0674 200.5285 Red. masses -- 6.8315 2.0453 4.7268 Frc consts -- 3.6213 0.0254 0.1120 IR Inten -- 15.7365 0.5775 2.1971 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 6 0.31 0.14 0.12 0.07 0.04 -0.16 0.02 0.21 0.09 3 6 -0.33 -0.09 -0.09 -0.07 -0.05 0.05 -0.24 -0.15 -0.10 4 6 0.03 -0.11 -0.04 -0.01 0.02 0.05 -0.12 -0.08 -0.06 5 6 0.03 0.11 -0.04 0.01 0.02 -0.05 0.12 -0.08 0.06 6 6 -0.33 0.09 -0.09 0.07 -0.05 -0.05 0.24 -0.15 0.10 7 1 -0.19 0.05 -0.08 -0.02 0.28 0.37 0.09 0.09 -0.12 8 1 -0.19 -0.05 -0.08 0.20 -0.21 -0.30 -0.17 0.30 0.09 9 1 -0.10 -0.06 -0.07 -0.06 -0.04 0.14 -0.26 -0.14 -0.10 10 1 0.10 0.05 0.13 0.00 0.08 0.10 -0.22 -0.04 -0.12 11 1 0.10 -0.05 0.13 0.00 0.08 -0.10 0.22 -0.04 0.12 12 1 0.25 -0.07 0.17 0.10 -0.12 -0.02 0.03 -0.10 0.01 13 1 0.25 0.07 0.17 -0.10 -0.12 0.02 -0.03 -0.10 -0.01 14 1 -0.19 -0.05 -0.08 0.02 0.28 -0.37 -0.09 0.09 0.12 15 1 -0.19 0.05 -0.08 -0.20 -0.21 0.29 0.17 0.30 -0.09 16 1 -0.10 0.06 -0.07 0.06 -0.04 -0.14 0.26 -0.14 0.10 4 5 6 A A A Frequencies -- 272.2970 355.0482 406.8381 Red. masses -- 2.6566 2.7486 2.0295 Frc consts -- 0.1161 0.2041 0.1979 IR Inten -- 0.4117 0.6347 1.2566 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.07 0.11 0.00 0.00 0.11 0.03 0.02 2 6 -0.10 0.00 0.07 0.11 0.00 0.00 -0.11 0.03 -0.02 3 6 -0.03 0.07 -0.16 0.02 0.22 -0.01 -0.05 -0.01 -0.06 4 6 0.14 0.00 0.09 -0.13 0.00 0.04 0.11 -0.03 0.12 5 6 0.14 0.00 0.09 -0.13 0.00 0.04 -0.11 -0.03 -0.12 6 6 -0.03 -0.07 -0.16 0.02 -0.22 -0.01 0.05 -0.01 0.06 7 1 -0.03 0.01 0.13 0.09 0.01 -0.01 0.17 -0.03 0.01 8 1 -0.20 0.00 0.06 0.09 -0.01 -0.01 -0.18 0.06 -0.01 9 1 -0.03 0.06 -0.35 0.09 0.21 -0.26 0.06 0.00 -0.09 10 1 0.33 -0.04 0.21 -0.19 -0.11 -0.10 0.39 0.01 0.36 11 1 0.33 0.04 0.21 -0.19 0.11 -0.10 -0.39 0.01 -0.36 12 1 -0.12 -0.22 -0.14 0.02 -0.47 0.07 0.29 0.02 0.13 13 1 -0.13 0.22 -0.14 0.02 0.47 0.07 -0.29 0.02 -0.13 14 1 -0.03 -0.01 0.13 0.09 -0.01 -0.01 -0.17 -0.03 -0.01 15 1 -0.20 0.00 0.06 0.09 0.01 -0.01 0.18 0.06 0.01 16 1 -0.03 -0.06 -0.35 0.09 -0.21 -0.26 -0.06 0.00 0.09 7 8 9 A A A Frequencies -- 467.4359 592.4077 661.9527 Red. masses -- 3.6313 2.3566 1.0869 Frc consts -- 0.4675 0.4873 0.2806 IR Inten -- 3.5585 3.2310 5.9909 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 6 -0.27 0.07 -0.11 0.01 0.00 0.00 0.02 0.00 -0.05 3 6 0.09 -0.02 0.08 -0.03 0.09 0.07 -0.01 -0.01 0.01 4 6 -0.08 -0.04 -0.07 -0.12 -0.13 0.13 0.00 0.00 0.02 5 6 0.08 -0.04 0.07 0.12 -0.13 -0.13 0.00 0.00 0.02 6 6 -0.09 -0.02 -0.08 0.03 0.09 -0.07 -0.01 0.01 0.01 7 1 0.30 0.06 0.14 0.00 0.00 0.01 0.41 0.08 0.29 8 1 -0.29 0.05 -0.11 0.04 -0.01 0.00 -0.47 0.07 -0.08 9 1 0.09 -0.02 0.17 0.14 0.08 -0.30 -0.02 -0.01 0.02 10 1 -0.25 -0.07 -0.22 -0.22 -0.05 0.08 -0.03 0.00 -0.01 11 1 0.25 -0.07 0.22 0.22 -0.05 -0.08 -0.03 0.00 -0.01 12 1 -0.01 -0.13 0.00 0.10 0.48 -0.17 0.02 0.02 0.02 13 1 0.01 -0.13 0.00 -0.10 0.48 0.17 0.02 -0.02 0.02 14 1 -0.30 0.06 -0.14 0.00 0.00 -0.01 0.41 -0.08 0.29 15 1 0.29 0.05 0.11 -0.04 -0.01 0.00 -0.47 -0.08 -0.08 16 1 -0.09 -0.02 -0.17 -0.14 0.08 0.30 -0.02 0.01 0.02 10 11 12 A A A Frequencies -- 712.9031 796.7473 863.1475 Red. masses -- 1.1618 1.2234 1.0314 Frc consts -- 0.3479 0.4576 0.4527 IR Inten -- 23.7720 0.0021 9.0566 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 6 -0.03 0.00 -0.02 0.02 -0.01 0.01 0.01 0.00 -0.03 3 6 0.00 -0.04 0.02 -0.02 0.03 -0.03 0.00 0.00 0.00 4 6 0.05 -0.01 0.03 -0.07 -0.02 -0.03 0.01 0.00 0.00 5 6 0.05 0.01 0.03 0.07 -0.02 0.03 0.01 0.00 0.00 6 6 0.00 0.04 0.02 0.02 0.03 0.03 0.00 0.00 0.00 7 1 -0.04 -0.01 -0.04 -0.06 -0.02 -0.04 -0.22 0.42 0.16 8 1 0.01 -0.02 -0.02 0.03 0.02 0.03 0.04 0.42 0.26 9 1 -0.32 -0.10 -0.31 0.40 0.11 0.33 0.00 0.00 0.00 10 1 -0.28 -0.02 -0.24 0.05 -0.01 0.06 -0.03 0.00 -0.03 11 1 -0.28 0.02 -0.24 -0.05 -0.01 -0.06 -0.03 0.00 -0.03 12 1 0.29 -0.16 0.18 0.36 -0.14 0.20 -0.02 -0.01 -0.01 13 1 0.29 0.16 0.18 -0.36 -0.14 -0.20 -0.02 0.01 -0.01 14 1 -0.04 0.01 -0.04 0.06 -0.02 0.04 -0.22 -0.42 0.16 15 1 0.01 0.02 -0.02 -0.03 0.02 -0.03 0.04 -0.42 0.26 16 1 -0.32 0.10 -0.31 -0.40 0.11 -0.33 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 897.9699 924.2048 927.0328 Red. masses -- 1.2696 1.1337 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9098 26.7668 0.8788 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 6 0.05 -0.04 0.03 0.00 0.01 0.01 -0.01 0.00 0.05 3 6 -0.03 0.01 -0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 4 6 0.01 0.04 0.04 0.04 -0.02 0.04 0.01 0.00 -0.01 5 6 0.01 -0.04 0.04 0.04 0.02 0.04 -0.01 0.00 0.01 6 6 -0.03 -0.01 -0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 7 1 0.21 -0.03 0.10 -0.07 -0.02 -0.05 0.45 -0.02 0.25 8 1 0.24 -0.01 0.07 -0.10 -0.02 -0.03 0.46 0.02 0.13 9 1 -0.32 -0.02 0.06 0.45 0.03 0.03 0.01 0.00 -0.02 10 1 -0.20 -0.06 -0.19 -0.33 -0.02 -0.27 0.00 -0.02 -0.03 11 1 -0.20 0.06 -0.19 -0.34 0.02 -0.27 0.00 -0.02 0.03 12 1 -0.27 0.26 -0.21 -0.27 -0.11 -0.05 0.04 0.01 0.02 13 1 -0.27 -0.26 -0.21 -0.27 0.11 -0.05 -0.04 0.01 -0.02 14 1 0.21 0.03 0.10 -0.07 0.02 -0.05 -0.45 -0.02 -0.25 15 1 0.23 0.01 0.07 -0.09 0.02 -0.03 -0.46 0.02 -0.13 16 1 -0.32 0.02 0.06 0.45 -0.03 0.03 -0.01 0.00 0.02 16 17 18 A A A Frequencies -- 954.7023 973.5306 1035.6099 Red. masses -- 1.3242 1.4213 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4581 2.0734 0.7624 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 6 -0.02 0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 0.02 3 6 -0.01 0.10 -0.03 0.02 0.02 0.02 -0.03 0.03 -0.02 4 6 0.04 0.02 0.03 -0.10 -0.02 -0.08 0.01 -0.02 0.02 5 6 0.04 -0.02 0.03 0.10 -0.02 0.08 -0.01 -0.02 -0.02 6 6 -0.01 -0.10 -0.03 -0.02 0.02 -0.02 0.03 0.03 0.02 7 1 -0.21 0.02 -0.10 0.00 0.02 0.01 0.28 -0.05 0.16 8 1 -0.20 -0.02 -0.07 0.04 -0.01 0.00 -0.29 -0.10 -0.10 9 1 -0.04 0.11 0.42 -0.17 -0.01 -0.05 0.19 0.08 0.27 10 1 -0.10 -0.11 -0.17 0.48 0.03 0.42 0.03 -0.07 0.00 11 1 -0.10 0.11 -0.17 -0.48 0.03 -0.42 -0.03 -0.07 0.00 12 1 0.31 0.23 -0.01 -0.20 0.00 -0.07 -0.39 0.02 -0.12 13 1 0.31 -0.23 -0.01 0.20 0.00 0.07 0.39 0.02 0.12 14 1 -0.21 -0.02 -0.10 0.00 0.02 -0.01 -0.28 -0.05 -0.16 15 1 -0.21 0.02 -0.07 -0.04 -0.01 0.00 0.29 -0.10 0.10 16 1 -0.04 -0.11 0.42 0.17 -0.01 0.05 -0.19 0.08 -0.27 19 20 21 A A A Frequencies -- 1047.8389 1092.2821 1092.6561 Red. masses -- 1.4827 1.2133 1.3315 Frc consts -- 0.9591 0.8529 0.9366 IR Inten -- 10.1526 111.4799 2.0055 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 -0.09 0.01 -0.02 2 6 -0.03 0.00 -0.01 0.04 0.01 0.02 0.09 0.01 0.02 3 6 -0.01 0.10 -0.04 0.06 0.02 0.05 0.06 0.03 0.04 4 6 -0.01 -0.06 0.07 0.00 0.02 -0.02 -0.01 -0.02 0.00 5 6 0.01 -0.06 -0.07 0.00 -0.02 -0.02 0.01 -0.02 0.00 6 6 0.01 0.10 0.04 0.06 -0.02 0.05 -0.06 0.03 -0.04 7 1 -0.13 0.02 -0.08 -0.31 0.07 -0.16 0.26 -0.09 0.13 8 1 0.20 0.04 0.05 -0.36 -0.08 -0.11 -0.35 -0.01 -0.07 9 1 -0.39 0.05 0.28 -0.25 -0.04 -0.15 -0.32 -0.03 -0.10 10 1 -0.04 -0.20 -0.06 0.00 0.06 0.00 0.00 -0.08 -0.04 11 1 0.04 -0.20 0.06 0.00 -0.06 0.00 0.00 -0.08 0.04 12 1 -0.15 -0.31 0.10 -0.33 0.05 -0.11 0.32 -0.14 0.15 13 1 0.15 -0.31 -0.10 -0.33 -0.05 -0.11 -0.33 -0.14 -0.15 14 1 0.13 0.02 0.08 -0.30 -0.07 -0.16 -0.27 -0.09 -0.13 15 1 -0.20 0.04 -0.05 -0.37 0.08 -0.11 0.34 -0.01 0.07 16 1 0.39 0.05 -0.28 -0.26 0.04 -0.15 0.32 -0.03 0.09 22 23 24 A A A Frequencies -- 1132.4208 1176.4365 1247.8576 Red. masses -- 1.4927 1.2991 1.1550 Frc consts -- 1.1278 1.0594 1.0596 IR Inten -- 0.3241 3.2333 0.8777 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 6 0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 3 6 -0.01 0.00 0.00 -0.03 0.04 0.02 0.05 0.00 -0.05 4 6 0.00 0.00 0.00 0.06 0.07 -0.04 -0.01 -0.03 0.02 5 6 0.00 0.00 0.00 0.06 -0.07 -0.04 0.01 -0.03 -0.02 6 6 0.01 0.00 0.00 -0.03 -0.04 0.02 -0.05 0.00 0.05 7 1 0.14 -0.46 -0.12 0.05 -0.01 0.03 0.04 0.00 0.03 8 1 0.03 0.44 0.17 0.04 0.00 0.01 -0.01 0.01 0.01 9 1 0.03 0.00 0.02 -0.04 0.06 0.14 0.03 -0.01 -0.08 10 1 0.01 0.01 0.01 -0.20 0.60 0.13 -0.26 0.55 0.21 11 1 -0.01 0.01 -0.01 -0.20 -0.60 0.13 0.26 0.55 -0.21 12 1 -0.07 0.04 -0.04 -0.04 -0.17 0.05 -0.12 -0.20 0.10 13 1 0.07 0.04 0.04 -0.04 0.17 0.05 0.12 -0.20 -0.10 14 1 -0.14 -0.46 0.12 0.05 0.01 0.03 -0.04 0.00 -0.03 15 1 -0.03 0.44 -0.17 0.04 0.00 0.01 0.01 0.01 -0.01 16 1 -0.03 0.00 -0.02 -0.04 -0.06 0.14 -0.03 -0.01 0.08 25 26 27 A A A Frequencies -- 1298.0828 1306.1422 1324.1684 Red. masses -- 1.1635 1.0427 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1896 0.3232 23.8732 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 6 0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 3 6 0.02 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 4 6 -0.04 -0.04 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 5 6 -0.04 0.04 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 6 6 0.02 -0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 7 1 -0.03 0.00 -0.02 -0.08 0.43 0.23 0.07 -0.39 -0.28 8 1 -0.02 0.01 0.00 0.11 -0.44 -0.22 0.15 -0.41 -0.26 9 1 0.16 -0.01 -0.30 0.04 0.00 0.02 0.01 0.00 -0.02 10 1 -0.18 0.30 0.16 0.00 0.01 0.01 0.00 0.01 0.00 11 1 -0.18 -0.30 0.16 0.00 -0.01 0.01 0.00 0.01 0.00 12 1 0.19 0.42 -0.12 0.04 -0.02 0.01 0.01 -0.02 0.01 13 1 0.19 -0.42 -0.12 0.04 0.02 0.01 -0.01 -0.02 -0.01 14 1 -0.03 0.00 -0.02 -0.08 -0.43 0.23 -0.07 -0.39 0.28 15 1 -0.02 -0.01 0.00 0.11 0.44 -0.22 -0.15 -0.41 0.26 16 1 0.16 0.01 -0.30 0.04 0.00 0.02 -0.01 0.00 0.02 28 29 30 A A A Frequencies -- 1328.2331 1388.7248 1444.0330 Red. masses -- 1.1035 2.1697 3.9016 Frc consts -- 1.1471 2.4654 4.7935 IR Inten -- 9.6800 15.5364 1.3777 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 6 0.00 0.00 0.00 -0.02 0.04 -0.01 0.07 -0.26 0.03 3 6 0.03 -0.02 -0.03 -0.10 0.07 0.12 -0.03 -0.08 -0.06 4 6 0.02 -0.03 -0.03 0.07 0.12 -0.07 -0.05 0.21 0.04 5 6 -0.02 -0.03 0.03 0.07 -0.12 -0.06 -0.05 -0.21 0.04 6 6 -0.03 -0.02 0.03 -0.10 -0.07 0.12 -0.03 0.08 -0.06 7 1 0.00 0.00 -0.01 0.05 0.02 0.08 -0.14 -0.04 -0.31 8 1 0.00 -0.02 -0.01 0.08 -0.03 -0.02 -0.30 0.05 0.12 9 1 -0.26 0.00 0.42 0.25 0.06 -0.41 0.24 -0.02 -0.05 10 1 -0.06 0.17 0.05 0.15 -0.18 -0.18 0.09 -0.03 0.01 11 1 0.06 0.17 -0.05 0.15 0.18 -0.18 0.09 0.03 0.01 12 1 0.15 0.44 -0.09 0.01 0.32 -0.01 0.25 -0.08 0.09 13 1 -0.15 0.44 0.09 0.01 -0.32 -0.01 0.25 0.08 0.09 14 1 0.00 0.00 0.01 0.05 -0.02 0.08 -0.14 0.04 -0.31 15 1 0.00 -0.02 0.01 0.08 0.03 -0.02 -0.30 -0.05 0.12 16 1 0.26 0.00 -0.42 0.25 -0.06 -0.41 0.24 0.02 -0.05 31 32 33 A A A Frequencies -- 1605.9362 1609.7180 2704.6693 Red. masses -- 8.9516 7.0486 1.0872 Frc consts -- 13.6022 10.7610 4.6858 IR Inten -- 1.6017 0.1672 0.7394 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.39 -0.01 -0.01 0.01 -0.01 -0.02 0.00 0.05 2 6 -0.01 -0.39 -0.01 0.01 0.01 0.01 0.02 0.00 -0.05 3 6 -0.12 0.15 0.13 0.20 -0.19 -0.20 0.00 -0.01 0.01 4 6 0.14 -0.35 -0.12 -0.25 0.21 0.23 0.00 0.00 0.00 5 6 0.14 0.35 -0.12 0.25 0.21 -0.23 0.00 0.00 0.00 6 6 -0.12 -0.15 0.13 -0.20 -0.18 0.20 0.00 -0.01 -0.01 7 1 0.11 0.00 -0.18 0.05 -0.03 0.02 0.24 0.27 -0.33 8 1 -0.08 0.00 0.19 0.00 -0.02 -0.02 -0.06 -0.26 0.39 9 1 -0.05 0.09 0.05 -0.02 -0.16 0.09 -0.01 0.08 0.00 10 1 -0.01 -0.03 -0.07 0.08 -0.37 0.00 -0.02 -0.02 0.03 11 1 -0.01 0.02 -0.07 -0.08 -0.37 0.00 0.02 -0.02 -0.03 12 1 -0.11 0.14 0.02 -0.09 0.16 0.09 -0.05 0.05 0.14 13 1 -0.11 -0.13 0.01 0.09 0.16 -0.09 0.05 0.05 -0.14 14 1 0.11 0.00 -0.18 -0.06 -0.03 -0.02 -0.24 0.27 0.33 15 1 -0.08 0.00 0.19 0.00 -0.02 0.01 0.06 -0.26 -0.39 16 1 -0.05 -0.10 0.04 0.02 -0.16 -0.09 0.01 0.08 0.00 34 35 36 A A A Frequencies -- 2708.7193 2711.7487 2735.7950 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8808 IR Inten -- 26.4299 10.0237 86.9558 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 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 0.06 3 6 -0.01 -0.04 0.04 -0.01 -0.04 0.04 0.00 0.00 0.00 4 6 0.01 0.00 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 5 6 0.01 0.00 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 6 6 -0.01 0.04 0.04 0.01 -0.04 -0.04 0.00 0.00 0.00 7 1 -0.03 -0.03 0.04 -0.06 -0.07 0.09 0.24 0.29 -0.34 8 1 0.00 -0.02 0.02 0.01 0.07 -0.10 0.06 0.27 -0.39 9 1 -0.05 0.35 -0.01 -0.05 0.37 -0.01 -0.01 0.06 0.00 10 1 -0.09 -0.08 0.11 -0.11 -0.10 0.14 -0.02 -0.02 0.02 11 1 -0.09 0.08 0.11 0.11 -0.10 -0.14 -0.02 0.02 0.02 12 1 0.18 -0.16 -0.53 -0.16 0.16 0.49 0.01 -0.01 -0.03 13 1 0.18 0.16 -0.53 0.17 0.16 -0.49 0.01 0.01 -0.03 14 1 -0.03 0.03 0.04 0.06 -0.07 -0.09 0.24 -0.29 -0.34 15 1 0.00 0.02 0.02 -0.01 0.07 0.10 0.06 -0.27 -0.39 16 1 -0.05 -0.36 -0.01 0.05 0.37 0.01 -0.01 -0.06 0.00 37 38 39 A A A Frequencies -- 2752.0802 2758.4340 2762.5892 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7204 4.7288 IR Inten -- 65.9002 90.7894 28.1748 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 6 0.00 0.00 0.00 0.01 -0.03 0.01 -0.01 0.02 0.00 3 6 0.00 -0.02 0.01 0.00 0.02 0.00 0.01 -0.03 -0.02 4 6 -0.03 -0.03 0.03 0.01 0.01 -0.02 0.00 0.00 0.00 5 6 0.03 -0.03 -0.03 0.01 -0.01 -0.02 0.00 0.00 0.00 6 6 0.00 -0.02 -0.01 0.00 -0.02 0.00 -0.01 -0.03 0.02 7 1 0.01 0.01 -0.02 -0.19 -0.20 0.28 -0.11 -0.12 0.16 8 1 0.01 0.02 -0.04 0.07 0.21 -0.36 -0.04 -0.13 0.21 9 1 -0.02 0.16 -0.01 0.04 -0.28 0.03 -0.06 0.50 -0.05 10 1 0.37 0.32 -0.47 -0.16 -0.14 0.20 -0.02 -0.01 0.02 11 1 -0.37 0.32 0.47 -0.16 0.14 0.20 0.02 -0.01 -0.02 12 1 -0.04 0.03 0.11 0.02 -0.04 -0.07 0.10 -0.13 -0.32 13 1 0.04 0.03 -0.11 0.02 0.04 -0.07 -0.10 -0.13 0.32 14 1 -0.01 0.01 0.02 -0.19 0.20 0.28 0.11 -0.12 -0.16 15 1 -0.01 0.02 0.04 0.07 -0.21 -0.36 0.04 -0.13 -0.21 16 1 0.02 0.16 0.01 0.04 0.28 0.03 0.06 0.50 0.05 40 41 42 A A A Frequencies -- 2763.7499 2771.6713 2774.1345 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8181 4.7522 4.7722 IR Inten -- 118.0398 24.8103 140.8936 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 6 0.00 -0.01 0.01 0.01 -0.02 0.00 -0.01 0.04 0.00 3 6 -0.01 0.00 0.02 0.01 -0.03 -0.02 -0.01 0.01 0.01 4 6 -0.03 -0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 -0.03 0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 6 6 -0.01 0.00 0.02 0.01 0.03 -0.02 0.01 0.01 -0.01 7 1 -0.07 -0.07 0.11 -0.12 -0.13 0.18 -0.21 -0.22 0.31 8 1 0.03 0.10 -0.16 0.04 0.12 -0.20 -0.07 -0.22 0.37 9 1 0.01 -0.10 0.01 -0.06 0.51 -0.05 0.03 -0.26 0.03 10 1 0.34 0.29 -0.42 0.04 0.03 -0.04 0.04 0.03 -0.05 11 1 0.34 -0.29 -0.42 0.04 -0.03 -0.04 -0.04 0.03 0.05 12 1 0.07 -0.07 -0.20 -0.09 0.12 0.29 -0.06 0.07 0.19 13 1 0.07 0.07 -0.20 -0.09 -0.12 0.29 0.06 0.07 -0.19 14 1 -0.07 0.07 0.11 -0.12 0.13 0.18 0.21 -0.22 -0.31 15 1 0.03 -0.10 -0.17 0.04 -0.12 -0.20 0.07 -0.22 -0.37 16 1 0.01 0.10 0.01 -0.06 -0.51 -0.05 -0.03 -0.26 -0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.25577 466.81387 734.95794 X 0.99964 -0.00001 -0.02685 Y 0.00001 1.00000 0.00000 Z 0.02685 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21112 0.18554 0.11785 Rotational constants (GHZ): 4.39906 3.86608 2.45557 1 imaginary frequencies ignored. Zero-point vibrational energy 339294.1 (Joules/Mol) 81.09324 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.72 288.52 391.77 510.83 585.35 (Kelvin) 672.54 852.34 952.40 1025.71 1146.34 1241.88 1291.98 1329.72 1333.79 1373.60 1400.69 1490.01 1507.60 1571.55 1572.09 1629.30 1692.63 1795.39 1867.65 1879.24 1905.18 1911.03 1998.06 2077.64 2310.58 2316.02 3891.41 3897.24 3901.60 3936.19 3959.62 3968.77 3974.74 3976.41 3987.81 3991.36 Zero-point correction= 0.129230 (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= 0.242090 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.509 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.343 18.816 11.934 Vibration 1 0.616 1.908 2.736 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.582 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129147D-45 -45.888914 -105.663130 Total V=0 0.357084D+14 13.552771 31.206408 Vib (Bot) 0.329012D-58 -58.482789 -134.661597 Vib (Bot) 1 0.139972D+01 0.146040 0.336269 Vib (Bot) 2 0.994148D+00 -0.002549 -0.005869 Vib (Bot) 3 0.708911D+00 -0.149408 -0.344025 Vib (Bot) 4 0.517936D+00 -0.285724 -0.657904 Vib (Bot) 5 0.435898D+00 -0.360615 -0.830348 Vib (Bot) 6 0.361628D+00 -0.441737 -1.017138 Vib (Bot) 7 0.254022D+00 -0.595129 -1.370335 Vib (V=0) 0.909697D+01 0.958897 2.207941 Vib (V=0) 1 0.198634D+01 0.298053 0.686293 Vib (V=0) 2 0.161280D+01 0.207581 0.477974 Vib (V=0) 3 0.136750D+01 0.135927 0.312984 Vib (V=0) 4 0.121990D+01 0.086325 0.198770 Vib (V=0) 5 0.116333D+01 0.065703 0.151287 Vib (V=0) 6 0.111707D+01 0.048080 0.110709 Vib (V=0) 7 0.106083D+01 0.025645 0.059049 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134300D+06 5.128077 11.807833 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005361 -0.000008535 -0.000006569 2 6 0.000015506 0.000011489 -0.000001172 3 6 -0.000015169 -0.000006350 -0.000011120 4 6 -0.000004332 -0.000037401 0.000024897 5 6 0.000014794 0.000023550 0.000008675 6 6 -0.000016654 -0.000006418 -0.000004166 7 1 0.000000092 -0.000000617 0.000000848 8 1 -0.000008023 -0.000000591 0.000003153 9 1 0.000005990 0.000003738 0.000004219 10 1 -0.000000801 0.000013600 -0.000013530 11 1 0.000001395 -0.000000843 -0.000001802 12 1 0.000001004 -0.000000361 -0.000001497 13 1 -0.000000291 0.000008325 -0.000004185 14 1 0.000002399 0.000000966 -0.000000238 15 1 0.000000813 -0.000000235 0.000001860 16 1 -0.000002084 -0.000000316 0.000000625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037401 RMS 0.000009957 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018439 RMS 0.000006894 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 --- -0.43047 0.00306 0.01096 0.01112 0.01796 Eigenvalues --- 0.02013 0.02663 0.02920 0.03337 0.03571 Eigenvalues --- 0.04012 0.04124 0.04225 0.04964 0.05823 Eigenvalues --- 0.07335 0.07603 0.08611 0.09278 0.10522 Eigenvalues --- 0.11051 0.11278 0.11528 0.12836 0.14568 Eigenvalues --- 0.22763 0.24309 0.25896 0.25983 0.26373 Eigenvalues --- 0.26601 0.26969 0.27405 0.27521 0.27832 Eigenvalues --- 0.28858 0.29564 0.42531 0.57639 0.64847 Eigenvalues --- 0.76642 0.94426 Eigenvectors required to have negative eigenvalues: R4 R1 R12 R10 A10 1 0.47250 -0.30736 -0.26637 0.25723 0.24042 A16 A11 D16 D26 R7 1 0.21660 -0.20824 -0.20648 0.19675 -0.16716 Angle between quadratic step and forces= 69.82 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011052 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61112 -0.00001 0.00000 0.00002 0.00002 2.61114 R2 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R3 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R4 3.99634 0.00001 0.00000 -0.00008 -0.00008 3.99626 R5 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R6 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R7 2.60738 0.00000 0.00000 0.00000 0.00000 2.60738 R8 2.04455 0.00000 0.00000 -0.00002 -0.00002 2.04454 R9 2.05138 0.00000 0.00000 0.00002 0.00002 2.05141 R10 2.66658 0.00002 0.00000 0.00002 0.00002 2.66661 R11 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05918 R12 2.60738 -0.00002 0.00000 0.00000 0.00000 2.60738 R13 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R14 2.05140 0.00000 0.00000 0.00000 0.00000 2.05141 R15 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 A1 2.11017 0.00000 0.00000 -0.00004 -0.00004 2.11013 A2 2.10575 0.00000 0.00000 -0.00001 -0.00001 2.10574 A3 1.99326 0.00000 0.00000 -0.00001 -0.00001 1.99325 A4 1.91794 0.00001 0.00000 -0.00005 -0.00005 1.91790 A5 2.10577 0.00000 0.00000 -0.00003 -0.00003 2.10574 A6 2.11013 0.00000 0.00000 0.00000 0.00000 2.11013 A7 1.57216 -0.00001 0.00000 -0.00008 -0.00008 1.57209 A8 1.56389 0.00000 0.00000 0.00012 0.00012 1.56401 A9 1.99322 0.00000 0.00000 0.00003 0.00003 1.99325 A10 1.74395 0.00002 0.00000 0.00005 0.00005 1.74401 A11 1.78142 -0.00002 0.00000 -0.00008 -0.00008 1.78134 A12 1.52540 0.00000 0.00000 -0.00003 -0.00003 1.52537 A13 2.11099 0.00000 0.00000 0.00013 0.00013 2.11113 A14 2.12533 -0.00001 0.00000 -0.00012 -0.00012 2.12521 A15 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A16 2.10695 0.00000 0.00000 -0.00011 -0.00011 2.10684 A17 2.09669 0.00001 0.00000 0.00017 0.00017 2.09686 A18 2.06556 -0.00001 0.00000 -0.00011 -0.00011 2.06545 A19 2.10679 0.00002 0.00000 0.00005 0.00005 2.10684 A20 2.06549 -0.00001 0.00000 -0.00004 -0.00004 2.06545 A21 2.09687 -0.00001 0.00000 -0.00001 -0.00001 2.09686 A22 2.12522 0.00000 0.00000 -0.00001 -0.00001 2.12521 A23 2.11114 0.00000 0.00000 -0.00001 -0.00001 2.11113 A24 1.97862 0.00000 0.00000 -0.00001 -0.00001 1.97862 D1 1.78035 0.00000 0.00000 0.00008 0.00008 1.78043 D2 -2.71423 0.00000 0.00000 -0.00006 -0.00006 -2.71429 D3 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D4 -1.78839 0.00000 0.00000 -0.00008 -0.00008 -1.78847 D5 0.00022 0.00000 0.00000 -0.00022 -0.00022 0.00000 D6 2.71449 0.00000 0.00000 -0.00020 -0.00020 2.71429 D7 0.90875 0.00000 0.00000 0.00007 0.00007 0.90882 D8 3.08764 0.00000 0.00000 0.00021 0.00021 3.08785 D9 -1.21729 0.00000 0.00000 0.00020 0.00020 -1.21709 D10 -1.23564 0.00000 0.00000 0.00015 0.00015 -1.23549 D11 0.94325 0.00000 0.00000 0.00028 0.00028 0.94354 D12 2.92151 0.00000 0.00000 0.00027 0.00027 2.92179 D13 3.05433 0.00000 0.00000 0.00012 0.00012 3.05445 D14 -1.04996 0.00000 0.00000 0.00025 0.00025 -1.04971 D15 0.92829 0.00000 0.00000 0.00024 0.00024 0.92854 D16 -1.04074 -0.00001 0.00000 0.00005 0.00005 -1.04069 D17 1.91901 -0.00002 0.00000 -0.00030 -0.00030 1.91871 D18 -2.97165 0.00000 0.00000 0.00005 0.00005 -2.97159 D19 -0.01189 -0.00001 0.00000 -0.00030 -0.00030 -0.01219 D20 0.58422 0.00000 0.00000 0.00003 0.00003 0.58425 D21 -2.73921 -0.00001 0.00000 -0.00032 -0.00032 -2.73953 D22 0.00012 -0.00001 0.00000 -0.00012 -0.00012 0.00000 D23 2.96273 0.00000 0.00000 -0.00012 -0.00012 2.96261 D24 -2.96281 -0.00001 0.00000 0.00020 0.00020 -2.96261 D25 -0.00020 0.00000 0.00000 0.00020 0.00020 0.00000 D26 -0.58425 0.00000 0.00000 0.00000 0.00000 -0.58425 D27 2.97150 0.00000 0.00000 0.00010 0.00010 2.97159 D28 2.73953 0.00000 0.00000 0.00000 0.00000 2.73953 D29 0.01209 0.00000 0.00000 0.00010 0.00010 0.01219 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000348 0.001800 YES RMS Displacement 0.000111 0.001200 YES Predicted change in Energy=-1.009081D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3817 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0828 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0833 -DE/DX = 0.0 ! ! R4 R(2,3) 2.1148 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0833 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0828 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3798 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0819 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0855 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4111 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0897 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3798 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0897 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0856 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0819 -DE/DX = 0.0 ! ! A1 A(2,1,7) 120.9037 -DE/DX = 0.0 ! ! A2 A(2,1,15) 120.6504 -DE/DX = 0.0 ! ! A3 A(7,1,15) 114.2052 -DE/DX = 0.0 ! ! A4 A(1,2,3) 109.8901 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.6516 -DE/DX = 0.0 ! ! A6 A(1,2,14) 120.9013 -DE/DX = 0.0 ! ! A7 A(3,2,8) 90.0782 -DE/DX = 0.0 ! ! A8 A(3,2,14) 89.6041 -DE/DX = 0.0 ! ! A9 A(8,2,14) 114.2029 -DE/DX = 0.0 ! ! A10 A(2,3,4) 99.9212 -DE/DX = 0.0 ! ! A11 A(2,3,9) 102.0678 -DE/DX = 0.0 ! ! A12 A(2,3,13) 87.399 -DE/DX = 0.0 ! ! A13 A(4,3,9) 120.951 -DE/DX = 0.0 ! ! A14 A(4,3,13) 121.7725 -DE/DX = 0.0 ! ! A15 A(9,3,13) 113.3664 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.7194 -DE/DX = 0.0 ! ! A17 A(3,4,10) 120.1314 -DE/DX = 0.0 ! ! A18 A(5,4,10) 118.3481 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.7103 -DE/DX = 0.0 ! ! A20 A(4,5,11) 118.3439 -DE/DX = 0.0 ! ! A21 A(6,5,11) 120.1416 -DE/DX = 0.0 ! ! A22 A(5,6,12) 121.7661 -DE/DX = 0.0 ! ! A23 A(5,6,16) 120.9595 -DE/DX = 0.0 ! ! A24 A(12,6,16) 113.3668 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 102.0066 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) -155.5137 -DE/DX = 0.0 ! ! D3 D(7,1,2,14) 0.0025 -DE/DX = 0.0 ! ! D4 D(15,1,2,3) -102.4674 -DE/DX = 0.0 ! ! D5 D(15,1,2,8) 0.0124 -DE/DX = 0.0 ! ! D6 D(15,1,2,14) 155.5286 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 52.0676 -DE/DX = 0.0 ! ! D8 D(1,2,3,9) 176.9089 -DE/DX = 0.0 ! ! D9 D(1,2,3,13) -69.7453 -DE/DX = 0.0 ! ! D10 D(8,2,3,4) -70.7968 -DE/DX = 0.0 ! ! D11 D(8,2,3,9) 54.0445 -DE/DX = 0.0 ! ! D12 D(8,2,3,13) 167.3903 -DE/DX = 0.0 ! ! D13 D(14,2,3,4) 175.0002 -DE/DX = 0.0 ! ! D14 D(14,2,3,9) -60.1584 -DE/DX = 0.0 ! ! D15 D(14,2,3,13) 53.1873 -DE/DX = 0.0 ! ! D16 D(2,3,4,5) -59.6302 -DE/DX = 0.0 ! ! D17 D(2,3,4,10) 109.9514 -DE/DX = 0.0 ! ! D18 D(9,3,4,5) -170.2629 -DE/DX = 0.0 ! ! D19 D(9,3,4,10) -0.6813 -DE/DX = 0.0 ! ! D20 D(13,3,4,5) 33.4735 -DE/DX = 0.0 ! ! D21 D(13,3,4,10) -156.9449 -DE/DX = 0.0 ! ! D22 D(3,4,5,6) 0.0067 -DE/DX = 0.0 ! ! D23 D(3,4,5,11) 169.752 -DE/DX = 0.0 ! ! D24 D(10,4,5,6) -169.7568 -DE/DX = 0.0 ! ! D25 D(10,4,5,11) -0.0115 -DE/DX = 0.0 ! ! D26 D(4,5,6,12) -33.4751 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) 170.2541 -DE/DX = 0.0 ! ! D28 D(11,5,6,12) 156.9634 -DE/DX = 0.0 ! ! D29 D(11,5,6,16) 0.6926 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-102|Freq|RPM6|ZDO|C6H10|WQT14|14-Feb-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,1.1283643099,1.1469867023,-0.2693204375|C,1.6075 58277,-0.1487729591,-0.2448977765|C,0.1320047452,-1.4469659694,0.53593 23448|C,-0.9352739971,-1.1052829155,-0.2690069018|C,-1.424768735,0.217 9572973,-0.2938895125|C,-0.8462572018,1.1980566888,0.4861676358|H,1.42 72843095,1.8647574164,0.4842653417|H,1.6492439198,-0.7394074385,-1.152 1043191|H,0.6101632293,-2.4132851822,0.4455628048|H,-1.3028266696,-1.8 070768211,-1.0171907037|H,-2.1511367668,0.4865247534,-1.0604620433|H,- 0.4256193518,0.9774194912,1.4622894886|H,0.2960198648,-0.9738324539,1. 4990790124|H,2.292177291,-0.4739971447,0.5283929442|H,0.786788436,1.59 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 14 16:33:04 2017.