Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9040. 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 08-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method1\At2\moguess 2.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; -------- moguess2 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.38244 1.40982 0.50967 H 0.27103 2.48046 0.40079 H 0.06573 1.04055 1.48007 C 1.26163 0.70326 -0.28498 H 1.84903 1.21935 -1.04393 C 1.25873 -0.70792 -0.28511 H 1.84368 -1.2263 -1.04439 C 0.37681 -1.41101 0.50969 H 0.06235 -1.04056 1.48041 H 0.26124 -2.48122 0.40071 C -1.45517 0.69349 -0.25422 H -1.98139 1.25069 0.51065 H -1.29053 1.24532 -1.17179 C -1.45769 -0.6883 -0.25382 H -1.29539 -1.2412 -1.1712 H -1.98612 -1.2431 0.51133 Add virtual bond connecting atoms C11 and C1 Dist= 4.00D+00. Add virtual bond connecting atoms C14 and C8 Dist= 4.00D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0819 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0855 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3797 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1151 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4112 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0897 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.3798 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0855 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0819 calculate D2E/DX2 analytically ! ! R11 R(8,14) 2.1144 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0828 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0833 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3818 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3632 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.9583 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 102.084 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 121.7744 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 87.3731 calculate D2E/DX2 analytically ! ! A6 A(4,1,11) 99.9143 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.1388 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.7199 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.3372 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.3383 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 120.7183 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 120.1382 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 121.7601 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 120.9501 calculate D2E/DX2 analytically ! ! A15 A(6,8,14) 99.9266 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 113.3708 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 87.4172 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 102.0669 calculate D2E/DX2 analytically ! ! A19 A(1,11,12) 89.5886 calculate D2E/DX2 analytically ! ! A20 A(1,11,13) 90.0767 calculate D2E/DX2 analytically ! ! A21 A(1,11,14) 109.8866 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.2078 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.8981 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.6584 calculate D2E/DX2 analytically ! ! A25 A(8,14,11) 109.8967 calculate D2E/DX2 analytically ! ! A26 A(8,14,15) 90.078 calculate D2E/DX2 analytically ! ! A27 A(8,14,16) 89.6062 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.653 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.8944 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.2051 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -0.6946 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -170.2564 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -156.975 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 33.4632 calculate D2E/DX2 analytically ! ! D5 D(11,1,4,5) 109.9563 calculate D2E/DX2 analytically ! ! D6 D(11,1,4,6) -59.6056 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,12) -60.1499 calculate D2E/DX2 analytically ! ! D8 D(2,1,11,13) 54.058 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,14) 176.9283 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,12) 53.1877 calculate D2E/DX2 analytically ! ! D11 D(3,1,11,13) 167.3956 calculate D2E/DX2 analytically ! ! D12 D(3,1,11,14) -69.7341 calculate D2E/DX2 analytically ! ! D13 D(4,1,11,12) 174.9976 calculate D2E/DX2 analytically ! ! D14 D(4,1,11,13) -70.7945 calculate D2E/DX2 analytically ! ! D15 D(4,1,11,14) 52.0758 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 169.7226 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) -0.0156 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) -0.0234 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) -169.7616 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) -33.4889 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) 170.2724 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,14) 59.6374 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) 156.957 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) 0.7182 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,14) -109.9168 calculate D2E/DX2 analytically ! ! D26 D(6,8,14,11) -52.0538 calculate D2E/DX2 analytically ! ! D27 D(6,8,14,15) 70.8135 calculate D2E/DX2 analytically ! ! D28 D(6,8,14,16) -174.9813 calculate D2E/DX2 analytically ! ! D29 D(9,8,14,11) 69.75 calculate D2E/DX2 analytically ! ! D30 D(9,8,14,15) -167.3826 calculate D2E/DX2 analytically ! ! D31 D(9,8,14,16) -53.1775 calculate D2E/DX2 analytically ! ! D32 D(10,8,14,11) -176.8959 calculate D2E/DX2 analytically ! ! D33 D(10,8,14,15) -54.0285 calculate D2E/DX2 analytically ! ! D34 D(10,8,14,16) 60.1766 calculate D2E/DX2 analytically ! ! D35 D(1,11,14,8) -0.016 calculate D2E/DX2 analytically ! ! D36 D(1,11,14,15) -102.5008 calculate D2E/DX2 analytically ! ! D37 D(1,11,14,16) 101.9917 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,8) -101.9964 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 155.5188 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.0113 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,8) 102.4629 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) -0.0219 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -155.5294 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.382435 1.409820 0.509671 2 1 0 0.271032 2.480463 0.400789 3 1 0 0.065725 1.040551 1.480073 4 6 0 1.261626 0.703257 -0.284981 5 1 0 1.849028 1.219349 -1.043932 6 6 0 1.258725 -0.707921 -0.285114 7 1 0 1.843681 -1.226295 -1.044389 8 6 0 0.376806 -1.411005 0.509688 9 1 0 0.062354 -1.040562 1.480409 10 1 0 0.261241 -2.481215 0.400714 11 6 0 -1.455173 0.693486 -0.254221 12 1 0 -1.981386 1.250686 0.510647 13 1 0 -1.290525 1.245319 -1.171788 14 6 0 -1.457691 -0.688304 -0.253818 15 1 0 -1.295393 -1.241195 -1.171203 16 1 0 -1.986124 -1.243098 0.511331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081916 0.000000 3 H 1.085516 1.811174 0.000000 4 C 1.379739 2.147095 2.158556 0.000000 5 H 2.144961 2.483485 3.095600 1.089678 0.000000 6 C 2.425777 3.407608 2.756137 1.411181 2.153748 7 H 3.391083 4.278063 3.830486 2.153755 2.445650 8 C 2.820831 3.894428 2.654910 2.425801 3.391155 9 H 2.655025 3.688732 2.081116 2.756041 3.830365 10 H 3.894446 4.961688 3.688642 3.407611 4.278112 11 C 2.115058 2.569457 2.332672 2.716991 3.437720 12 H 2.369172 2.568620 2.274776 3.383760 4.133977 13 H 2.377638 2.537132 2.985584 2.755673 3.142263 14 C 2.893286 3.668525 2.883767 3.054848 3.898437 15 H 3.559259 4.333080 3.753435 3.332361 3.994729 16 H 3.556409 4.355672 3.219254 3.869146 4.815691 6 7 8 9 10 6 C 0.000000 7 H 1.089671 0.000000 8 C 1.379789 2.144993 0.000000 9 H 2.158477 3.095517 1.085545 0.000000 10 H 2.147069 2.483398 1.081933 1.811292 0.000000 11 C 3.054528 3.897738 2.892851 2.884225 3.667934 12 H 3.868811 4.815050 3.556075 3.219803 4.355289 13 H 3.331668 3.993539 3.558569 3.753623 4.332181 14 C 2.716667 3.437076 2.114383 2.332845 2.568593 15 H 2.755550 3.141670 2.377074 2.985762 2.536076 16 H 3.383753 4.133758 2.368889 2.275169 2.568233 11 12 13 14 15 11 C 0.000000 12 H 1.082772 0.000000 13 H 1.083309 1.818765 0.000000 14 C 1.381792 2.149034 2.146977 0.000000 15 H 2.146946 3.083614 2.486519 1.083339 0.000000 16 H 2.149032 2.493789 3.083661 1.082816 1.818800 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.382433 -1.409820 0.509671 2 1 0 -0.271029 -2.480463 0.400789 3 1 0 -0.065724 -1.040551 1.480073 4 6 0 -1.261625 -0.703259 -0.284981 5 1 0 -1.849026 -1.219351 -1.043932 6 6 0 -1.258726 0.707919 -0.285114 7 1 0 -1.843683 1.226293 -1.044389 8 6 0 -0.376808 1.411005 0.509688 9 1 0 -0.062355 1.040562 1.480409 10 1 0 -0.261244 2.481215 0.400714 11 6 0 1.455174 -0.693484 -0.254221 12 1 0 1.981388 -1.250683 0.510647 13 1 0 1.290527 -1.245317 -1.171788 14 6 0 1.457690 0.688306 -0.253818 15 1 0 1.295391 1.241197 -1.171203 16 1 0 1.986122 1.243101 0.511331 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3986113 3.8664417 2.4555486 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.722693792019 -2.664174626854 0.963138566793 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -0.512169912519 -4.687396400012 0.757381405992 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -0.124199566309 -1.966356543140 2.796932585597 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -2.384125794978 -1.328966294112 -0.538536084157 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -3.494153394165 -2.304240325313 -1.972745622437 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 -2.378647283445 1.337773658006 -0.538787417733 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 -3.484055239750 2.317357066797 -1.973609227279 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 -0.712063687685 2.666412106234 0.963170692137 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -0.117834584931 1.966377087006 2.797567533578 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -0.493680205158 4.688816204409 0.757239676532 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 2.749880248299 -1.310494880196 -0.480408108309 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 3.744280120987 -2.363448945012 0.964982939499 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 2.438742021466 -2.353308539441 -2.214358446883 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 2.754635069360 1.300709799357 -0.479646548678 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 2.447934893265 2.345521958504 -2.213252957095 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 3.753227309925 2.349119861589 0.966275512174 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 144.0457492167 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) = 0.112860225132 A.U. after 16 cycles NFock= 15 Conv=0.21D-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=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.17D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.76D-04 Max=5.64D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.63D-07 Max=5.06D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.17D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.30D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.67D-09 Max=2.65D-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 -- -1.05763 -0.95265 -0.92624 -0.80595 -0.75185 Alpha occ. eigenvalues -- -0.65650 -0.61926 -0.58825 -0.53047 -0.51233 Alpha occ. eigenvalues -- -0.50177 -0.46228 -0.46106 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32756 -0.32531 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18494 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21822 0.22491 Alpha virt. eigenvalues -- 0.22902 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 -- -1.05763 -0.95265 -0.92624 -0.80595 -0.75185 1 1 C 1S 0.34932 -0.08968 -0.47054 0.36872 0.04123 2 1PX -0.04127 0.11777 0.05598 0.05830 -0.16474 3 1PY 0.09853 -0.04005 0.01099 -0.08510 0.02337 4 1PZ -0.05783 0.03553 0.05753 0.12100 -0.05076 5 2 H 1S 0.12143 -0.01648 -0.22678 0.21655 -0.00735 6 3 H 1S 0.16152 -0.00785 -0.17527 0.23629 -0.03411 7 4 C 1S 0.42072 -0.30425 -0.28768 -0.26957 0.18326 8 1PX 0.08931 0.01564 -0.08272 0.14948 -0.01634 9 1PY 0.06831 -0.06931 0.20484 -0.20430 -0.12108 10 1PZ 0.05897 -0.01165 -0.06469 0.17738 0.00863 11 5 H 1S 0.13871 -0.12374 -0.13511 -0.18303 0.11918 12 6 C 1S 0.42075 -0.30386 0.28799 -0.26968 -0.18314 13 1PX 0.08905 0.01605 0.08350 0.15026 0.01572 14 1PY -0.06864 0.06953 0.20445 0.20364 -0.12120 15 1PZ 0.05900 -0.01158 0.06470 0.17736 -0.00877 16 7 H 1S 0.13873 -0.12356 0.13525 -0.18308 -0.11904 17 8 C 1S 0.34941 -0.08902 0.47063 0.36862 -0.04143 18 1PX -0.04164 0.11791 -0.05608 0.05863 0.16485 19 1PY -0.09836 0.03959 0.01121 0.08487 0.02277 20 1PZ -0.05785 0.03543 -0.05757 0.12103 0.05064 21 9 H 1S 0.16154 -0.00766 0.17526 0.23626 0.03387 22 10 H 1S 0.12149 -0.01616 0.22681 0.21650 0.00731 23 11 C 1S 0.27705 0.50608 -0.11972 -0.12814 -0.40897 24 1PX -0.04580 0.04513 0.03291 -0.05751 -0.03638 25 1PY 0.06296 0.14397 0.08498 -0.08298 0.27851 26 1PZ 0.01259 -0.00504 -0.01092 0.06217 0.00323 27 12 H 1S 0.11323 0.21064 -0.07950 -0.01910 -0.28970 28 13 H 1S 0.11891 0.19656 -0.08220 -0.05950 -0.27195 29 14 C 1S 0.27711 0.50623 0.11898 -0.12788 0.40903 30 1PX -0.04605 0.04458 -0.03273 -0.05722 0.03750 31 1PY -0.06275 -0.14403 0.08535 0.08334 0.27834 32 1PZ 0.01255 -0.00511 0.01095 0.06222 -0.00313 33 15 H 1S 0.11895 0.19667 0.08194 -0.05933 0.27198 34 16 H 1S 0.11325 0.21074 0.07917 -0.01895 0.28969 6 7 8 9 10 O O O O O Eigenvalues -- -0.65650 -0.61926 -0.58825 -0.53047 -0.51233 1 1 C 1S 0.23978 0.06004 -0.00925 -0.00422 0.02867 2 1PX 0.14974 -0.01628 0.08299 0.24085 0.00992 3 1PY -0.11953 -0.34613 -0.09900 -0.04864 -0.05000 4 1PZ 0.25298 -0.15541 0.15874 0.30674 0.14781 5 2 H 1S 0.18743 0.26306 0.05777 0.03524 0.03455 6 3 H 1S 0.24393 -0.14809 0.10459 0.23683 0.10504 7 4 C 1S -0.28058 0.00138 0.02502 -0.01985 -0.01989 8 1PX 0.07080 -0.13086 -0.20761 -0.18584 -0.14076 9 1PY 0.16646 -0.29700 0.03840 0.28651 -0.05482 10 1PZ 0.11729 -0.23162 -0.13240 -0.16005 -0.07122 11 5 H 1S -0.25954 0.24392 0.13836 0.04719 0.10246 12 6 C 1S 0.28063 0.00130 0.02507 -0.01990 -0.01969 13 1PX -0.07009 -0.12959 -0.20775 -0.18696 -0.13998 14 1PY 0.16677 0.29745 -0.03755 -0.28580 0.05534 15 1PZ -0.11752 -0.23167 -0.13238 -0.16000 -0.07050 16 7 H 1S 0.25966 0.24386 0.13836 0.04712 0.10195 17 8 C 1S -0.23979 0.06010 -0.00922 -0.00422 0.02889 18 1PX -0.15003 -0.01481 0.08327 0.24092 0.00972 19 1PY -0.11884 0.34627 0.09862 0.04774 0.04822 20 1PZ -0.25311 -0.15540 0.15882 0.30677 0.14828 21 9 H 1S -0.24399 -0.14806 0.10461 0.23678 0.10576 22 10 H 1S -0.18733 0.26317 0.05773 0.03524 0.03332 23 11 C 1S -0.14382 0.01047 -0.00308 -0.02076 0.02204 24 1PX -0.03164 0.00546 0.20005 -0.11010 -0.11467 25 1PY 0.09375 -0.09570 -0.04513 -0.19081 0.56154 26 1PZ 0.04971 -0.13639 0.42616 -0.22212 -0.03003 27 12 H 1S -0.07766 -0.02116 0.28215 -0.07447 -0.25529 28 13 H 1S -0.12475 0.11923 -0.24207 0.19886 -0.16992 29 14 C 1S 0.14381 0.01028 -0.00308 -0.02074 0.02211 30 1PX 0.03202 0.00577 0.20020 -0.10934 -0.11676 31 1PY 0.09358 0.09565 0.04417 0.19136 -0.56109 32 1PZ -0.04974 -0.13636 0.42619 -0.22196 -0.03016 33 15 H 1S 0.12477 0.11914 -0.24206 0.19881 -0.17003 34 16 H 1S 0.07761 -0.02131 0.28216 -0.07442 -0.25516 11 12 13 14 15 O O O O O Eigenvalues -- -0.50177 -0.46228 -0.46106 -0.44022 -0.42925 1 1 C 1S 0.05074 0.00688 -0.05274 0.00575 -0.01051 2 1PX -0.08630 0.31293 0.11344 -0.07486 0.10604 3 1PY 0.48483 -0.04708 0.01112 -0.32970 0.05661 4 1PZ 0.11793 -0.22585 0.29496 -0.03753 0.23671 5 2 H 1S -0.34732 0.08491 -0.05386 0.26968 -0.06252 6 3 H 1S 0.18690 -0.09091 0.20053 -0.15858 0.18444 7 4 C 1S 0.06366 -0.02299 0.06563 0.04696 0.02030 8 1PX 0.14257 0.28453 -0.25179 -0.04133 -0.14723 9 1PY 0.00370 0.18407 -0.02511 0.38723 0.00566 10 1PZ 0.20106 -0.27665 -0.20621 0.19839 -0.13742 11 5 H 1S -0.12670 -0.05392 0.27272 -0.22257 0.16188 12 6 C 1S -0.06375 -0.02323 -0.06554 0.04699 -0.02027 13 1PX -0.14289 0.28474 0.25063 -0.04316 0.14710 14 1PY 0.00438 -0.18541 -0.02568 -0.38700 0.00512 15 1PZ -0.20150 -0.27580 0.20732 0.19839 0.13766 16 7 H 1S 0.12705 -0.05488 -0.27263 -0.22243 -0.16191 17 8 C 1S -0.05064 0.00719 0.05270 0.00570 0.01051 18 1PX 0.08850 0.31294 -0.11428 -0.07358 -0.10585 19 1PY 0.48459 0.04555 0.01148 0.33009 0.05709 20 1PZ -0.11746 -0.22669 -0.29436 -0.03738 -0.23680 21 9 H 1S -0.18652 -0.09151 -0.20032 -0.15846 -0.18455 22 10 H 1S 0.34743 0.08490 0.05367 0.26972 0.06258 23 11 C 1S 0.02236 -0.01005 -0.00109 0.00361 -0.00035 24 1PX -0.00004 -0.30301 0.11958 0.16857 -0.15846 25 1PY -0.00250 0.03469 0.00152 0.10827 0.00135 26 1PZ 0.04556 0.18981 0.26953 -0.04916 -0.37581 27 12 H 1S 0.03453 -0.02470 0.20546 -0.00880 -0.28240 28 13 H 1S -0.02488 -0.09190 -0.19964 -0.03132 0.27942 29 14 C 1S -0.02232 -0.01005 0.00110 0.00355 0.00036 30 1PX -0.00056 -0.30366 -0.11861 0.16823 0.15844 31 1PY -0.00453 -0.03369 0.00219 -0.10888 0.00055 32 1PZ -0.04547 0.18910 -0.27009 -0.04922 0.37587 33 15 H 1S 0.02415 -0.09146 0.19988 -0.03132 -0.27944 34 16 H 1S -0.03544 -0.02536 -0.20538 -0.00878 0.28243 16 17 18 19 20 O O V V V Eigenvalues -- -0.32756 -0.32531 0.01732 0.03067 0.09826 1 1 C 1S 0.05832 0.04336 0.08132 -0.01800 -0.04918 2 1PX 0.46894 0.02669 0.48004 0.03159 -0.34801 3 1PY 0.15978 0.03527 0.14372 -0.00610 -0.09741 4 1PZ -0.26374 0.04743 -0.28376 -0.02234 0.17991 5 2 H 1S -0.04148 -0.00802 -0.00710 -0.00182 -0.02126 6 3 H 1S 0.00845 0.09691 -0.01181 -0.07277 0.01732 7 4 C 1S 0.00035 -0.00635 0.00422 0.01678 -0.05368 8 1PX 0.21302 0.33781 -0.22816 -0.34420 0.30360 9 1PY 0.03519 0.02044 -0.04683 -0.00866 0.00223 10 1PZ -0.25970 -0.29190 0.20840 0.29311 -0.29855 11 5 H 1S 0.05385 0.00571 0.03355 -0.01085 0.00100 12 6 C 1S -0.00059 -0.00638 0.00430 -0.01678 0.05370 13 1PX -0.20011 0.34566 -0.22969 0.34306 -0.30374 14 1PY 0.03535 -0.02323 0.04787 -0.00989 0.00356 15 1PZ 0.24852 -0.30123 0.20970 -0.29188 0.29850 16 7 H 1S -0.05361 0.00759 0.03353 0.01110 -0.00103 17 8 C 1S -0.05674 0.04557 0.08129 0.01841 0.04935 18 1PX -0.46692 0.04378 0.47958 -0.02895 0.34797 19 1PY 0.16018 -0.04129 -0.14559 -0.00674 -0.09894 20 1PZ 0.26497 0.03755 -0.28351 0.02074 -0.17992 21 9 H 1S -0.00478 0.09714 -0.01224 0.07273 -0.01734 22 10 H 1S 0.04113 -0.00946 -0.00713 0.00187 0.02126 23 11 C 1S -0.02697 -0.07459 -0.04552 0.06992 0.05843 24 1PX -0.20910 0.48154 0.21562 -0.48678 -0.34850 25 1PY 0.02493 0.09870 0.04197 -0.06929 -0.05565 26 1PZ 0.10542 -0.18773 -0.09140 0.19668 0.14637 27 12 H 1S -0.05239 -0.00915 -0.04843 -0.04315 0.00078 28 13 H 1S -0.07603 -0.02208 -0.04262 -0.03137 -0.00197 29 14 C 1S 0.02419 -0.07561 -0.04517 -0.07026 -0.05854 30 1PX 0.22679 0.47301 0.21259 0.48762 0.34853 31 1PY 0.02045 -0.10122 -0.04234 -0.07126 -0.05693 32 1PZ -0.11226 -0.18363 -0.09022 -0.19713 -0.14645 33 15 H 1S 0.07523 -0.02491 -0.04285 0.03118 0.00194 34 16 H 1S 0.05203 -0.01103 -0.04869 0.04293 -0.00085 21 22 23 24 25 V V V V V Eigenvalues -- 0.18494 0.19366 0.20970 0.21010 0.21629 1 1 C 1S 0.03943 -0.14403 -0.02921 -0.01876 0.14491 2 1PX -0.12937 0.22006 0.00109 0.00916 -0.10819 3 1PY 0.22607 -0.08987 0.00183 -0.04018 0.40417 4 1PZ -0.02676 0.31170 -0.00556 -0.01833 0.08024 5 2 H 1S 0.24693 0.04541 0.02647 -0.02836 0.29855 6 3 H 1S -0.07530 -0.20569 0.01962 0.03876 -0.28611 7 4 C 1S 0.14359 0.07196 -0.00619 0.02421 -0.24157 8 1PX -0.05576 0.29659 -0.00670 0.00120 -0.07159 9 1PY 0.56932 -0.06315 -0.03706 -0.01732 0.15087 10 1PZ -0.04722 0.29513 0.00634 0.00463 -0.06937 11 5 H 1S 0.11084 0.31073 -0.01456 -0.02084 0.16619 12 6 C 1S -0.14347 0.07234 0.00630 0.02422 -0.24240 13 1PX 0.05839 0.29680 0.00656 0.00122 -0.07285 14 1PY 0.56918 0.06143 -0.03702 0.01730 -0.15051 15 1PZ 0.04739 0.29530 -0.00634 0.00462 -0.06984 16 7 H 1S -0.11059 0.31079 0.01446 -0.02087 0.16616 17 8 C 1S -0.03953 -0.14407 0.02922 -0.01875 0.14535 18 1PX 0.13051 0.22035 -0.00106 0.00933 -0.11046 19 1PY 0.22571 0.08884 0.00205 0.04019 -0.40389 20 1PZ 0.02711 0.31199 0.00552 -0.01840 0.07948 21 9 H 1S 0.07508 -0.20594 -0.01952 0.03883 -0.28562 22 10 H 1S -0.24697 0.04570 -0.02671 -0.02841 0.29828 23 11 C 1S 0.01091 0.00309 0.20529 -0.02497 0.01626 24 1PX -0.00018 -0.01142 -0.06703 -0.17200 -0.00063 25 1PY 0.02359 -0.00182 0.62757 0.02159 -0.01605 26 1PZ 0.00049 -0.00454 0.02597 -0.39919 -0.04790 27 12 H 1S 0.00905 0.00540 0.16549 0.41226 0.02820 28 13 H 1S 0.00327 -0.00747 0.16640 -0.36562 -0.06350 29 14 C 1S -0.01088 0.00308 -0.20516 -0.02496 0.01612 30 1PX 0.00027 -0.01143 0.06932 -0.17218 -0.00052 31 1PY 0.02361 0.00189 0.62743 -0.02101 0.01635 32 1PZ -0.00048 -0.00453 -0.02581 -0.39946 -0.04793 33 15 H 1S -0.00330 -0.00746 -0.16670 -0.36569 -0.06356 34 16 H 1S -0.00908 0.00537 -0.16545 0.41260 0.02818 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22491 0.22902 0.23496 0.23825 1 1 C 1S -0.21362 0.16648 0.39960 -0.00854 -0.18696 2 1PX 0.23220 0.01964 0.04558 0.01072 -0.05016 3 1PY -0.03995 0.11596 -0.14226 0.01539 0.36993 4 1PZ 0.34127 0.15109 0.14490 -0.01128 0.00762 5 2 H 1S 0.14801 0.00183 -0.38393 0.00033 0.43454 6 3 H 1S -0.20099 -0.31390 -0.32147 -0.00284 0.02503 7 4 C 1S 0.35260 -0.34024 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1S 0.00308 -0.07168 -0.07818 0.40749 -0.02311 28 13 H 1S 0.00449 -0.03588 -0.10350 0.25299 0.01903 29 14 C 1S 0.00713 -0.08905 0.09940 0.47098 0.02675 30 1PX 0.01921 -0.03847 0.02266 0.13186 -0.00503 31 1PY -0.00770 0.02381 0.06777 -0.03115 -0.04035 32 1PZ -0.00267 -0.01447 -0.01967 0.06206 -0.02911 33 15 H 1S -0.00432 0.03607 -0.10369 -0.25347 -0.01875 34 16 H 1S -0.00319 0.07170 -0.07823 -0.40773 0.02327 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24462 0.24927 1 1 C 1S 0.09248 0.00212 0.10147 -0.31185 2 1PX -0.12702 -0.00413 0.04628 -0.02381 3 1PY -0.14316 0.02446 0.01092 -0.08961 4 1PZ -0.22882 0.01091 0.05674 -0.17372 5 2 H 1S -0.19941 0.02374 -0.06177 0.10428 6 3 H 1S 0.17214 -0.01713 -0.12801 0.38461 7 4 C 1S -0.29806 -0.01253 0.01761 -0.06281 8 1PX 0.06856 -0.01066 -0.03825 0.19818 9 1PY 0.24349 -0.02378 -0.01460 0.05168 10 1PZ 0.12814 -0.01416 -0.02824 0.26132 11 5 H 1S 0.39630 -0.01128 -0.05089 0.28385 12 6 C 1S -0.29831 0.01285 0.01755 0.06275 13 1PX 0.06758 0.00978 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0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86250 17 8 C 1S 0.00000 1.12397 18 1PX 0.00000 0.00000 0.98512 19 1PY 0.00000 0.00000 0.00000 1.08811 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07115 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85081 22 10 H 1S 0.00000 0.86534 23 11 C 1S 0.00000 0.00000 1.11902 24 1PX 0.00000 0.00000 0.00000 1.02282 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02278 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11572 27 12 H 1S 0.00000 0.86256 28 13 H 1S 0.00000 0.00000 0.85614 29 14 C 1S 0.00000 0.00000 0.00000 1.11901 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02287 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02271 32 1PZ 0.00000 1.11572 33 15 H 1S 0.00000 0.00000 0.85614 34 16 H 1S 0.00000 0.00000 0.00000 0.86255 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98526 3 1PY 1.08812 4 1PZ 1.07117 5 2 H 1S 0.86533 6 3 H 1S 0.85079 7 4 C 1S 1.10057 8 1PX 1.00964 9 1PY 0.99295 10 1PZ 1.05066 11 5 H 1S 0.86251 12 6 C 1S 1.10058 13 1PX 1.00947 14 1PY 0.99318 15 1PZ 1.05074 16 7 H 1S 0.86250 17 8 C 1S 1.12397 18 1PX 0.98512 19 1PY 1.08811 20 1PZ 1.07115 21 9 H 1S 0.85081 22 10 H 1S 0.86534 23 11 C 1S 1.11902 24 1PX 1.02282 25 1PY 1.02278 26 1PZ 1.11572 27 12 H 1S 0.86256 28 13 H 1S 0.85614 29 14 C 1S 1.11901 30 1PX 1.02287 31 1PY 1.02271 32 1PZ 1.11572 33 15 H 1S 0.85614 34 16 H 1S 0.86255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268513 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865334 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.850792 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153821 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862509 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153977 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862497 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268362 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850805 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865345 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280338 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862556 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856142 0.000000 0.000000 0.000000 14 C 0.000000 4.280316 0.000000 0.000000 15 H 0.000000 0.000000 0.856142 0.000000 16 H 0.000000 0.000000 0.000000 0.862551 Mulliken charges: 1 1 C -0.268513 2 H 0.134666 3 H 0.149208 4 C -0.153821 5 H 0.137491 6 C -0.153977 7 H 0.137503 8 C -0.268362 9 H 0.149195 10 H 0.134655 11 C -0.280338 12 H 0.137444 13 H 0.143858 14 C -0.280316 15 H 0.143858 16 H 0.137449 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015361 4 C -0.016329 6 C -0.016474 8 C 0.015488 11 C 0.000963 14 C 0.000991 APT charges: 1 1 C -0.268513 2 H 0.134666 3 H 0.149208 4 C -0.153821 5 H 0.137491 6 C -0.153977 7 H 0.137503 8 C -0.268362 9 H 0.149195 10 H 0.134655 11 C -0.280338 12 H 0.137444 13 H 0.143858 14 C -0.280316 15 H 0.143858 16 H 0.137449 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015361 4 C -0.016329 6 C -0.016474 8 C 0.015488 11 C 0.000963 14 C 0.000991 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5314 Y= -0.0005 Z= 0.1480 Tot= 0.5516 N-N= 1.440457492167D+02 E-N=-2.461416277549D+02 KE=-2.102700317847D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057634 -1.075185 2 O -0.952648 -0.971418 3 O -0.926240 -0.941282 4 O -0.805953 -0.818311 5 O -0.751847 -0.777574 6 O -0.656499 -0.680204 7 O -0.619256 -0.613083 8 O -0.588251 -0.586484 9 O -0.530471 -0.499577 10 O -0.512332 -0.489799 11 O -0.501767 -0.505175 12 O -0.462277 -0.453809 13 O -0.461057 -0.480593 14 O -0.440216 -0.447712 15 O -0.429252 -0.457711 16 O -0.327559 -0.360865 17 O -0.325315 -0.354719 18 V 0.017320 -0.260070 19 V 0.030666 -0.254564 20 V 0.098257 -0.218330 21 V 0.184939 -0.168057 22 V 0.193661 -0.188127 23 V 0.209695 -0.151704 24 V 0.210102 -0.237060 25 V 0.216294 -0.211596 26 V 0.218223 -0.178877 27 V 0.224913 -0.243693 28 V 0.229017 -0.244551 29 V 0.234956 -0.245875 30 V 0.238245 -0.189040 31 V 0.239729 -0.207077 32 V 0.244457 -0.201741 33 V 0.244619 -0.228603 34 V 0.249275 -0.209636 Total kinetic energy from orbitals=-2.102700317847D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.475 0.012 60.156 7.643 -0.016 24.971 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 0.000015437 -0.000018248 -0.000007963 2 1 -0.000007980 -0.000000513 -0.000006686 3 1 0.000006759 -0.000009292 0.000015910 4 6 -0.000002105 -0.000059045 -0.000003644 5 1 -0.000003196 -0.000002805 -0.000000689 6 6 -0.000007920 0.000054162 0.000005992 7 1 0.000004109 0.000003673 0.000004583 8 6 0.000047247 0.000022571 -0.000013589 9 1 -0.000010996 0.000001618 0.000003723 10 1 -0.000010926 0.000001706 0.000004086 11 6 -0.000001101 -0.000046808 0.000007820 12 1 -0.000013743 0.000008499 -0.000000039 13 1 0.000004752 -0.000005869 -0.000001193 14 6 -0.000011185 0.000040893 -0.000000516 15 1 -0.000002150 0.000008796 0.000000739 16 1 -0.000007002 0.000000663 -0.000008534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059045 RMS 0.000017977 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000079290 RMS 0.000012055 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.10196 0.00172 0.00750 0.00994 0.01027 Eigenvalues --- 0.01718 0.01915 0.02329 0.02699 0.02798 Eigenvalues --- 0.03030 0.03066 0.03218 0.04148 0.04156 Eigenvalues --- 0.04302 0.04757 0.04799 0.05105 0.06052 Eigenvalues --- 0.06090 0.06241 0.07165 0.08994 0.10733 Eigenvalues --- 0.11016 0.12588 0.13262 0.25791 0.25891 Eigenvalues --- 0.25937 0.26064 0.26620 0.27253 0.27335 Eigenvalues --- 0.27570 0.27905 0.28108 0.40478 0.56162 Eigenvalues --- 0.56696 0.64372 Eigenvectors required to have negative eigenvalues: R11 R4 R14 R6 D39 1 -0.59273 -0.59253 0.16023 -0.15739 -0.15623 D43 D20 D4 R8 R3 1 0.15618 -0.13978 0.13974 0.13643 0.13634 RFO step: Lambda0=8.571303042D-10 Lambda=-9.17789369D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029177 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 R2 2.05133 0.00002 0.00000 0.00008 0.00008 2.05141 R3 2.60733 -0.00001 0.00000 0.00005 0.00005 2.60738 R4 3.99688 0.00000 0.00000 -0.00062 -0.00062 3.99626 R5 2.05919 0.00000 0.00000 -0.00002 -0.00002 2.05918 R6 2.66675 -0.00008 0.00000 -0.00014 -0.00014 2.66661 R7 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R8 2.60742 -0.00002 0.00000 -0.00004 -0.00004 2.60738 R9 2.05138 0.00001 0.00000 0.00003 0.00003 2.05141 R10 2.04456 0.00000 0.00000 -0.00002 -0.00002 2.04454 R11 3.99561 0.00002 0.00000 0.00066 0.00066 3.99626 R12 2.04614 0.00001 0.00000 0.00005 0.00005 2.04619 R13 2.04716 0.00000 0.00000 0.00004 0.00004 2.04720 R14 2.61121 -0.00005 0.00000 -0.00007 -0.00007 2.61114 R15 2.04721 -0.00001 0.00000 -0.00002 -0.00002 2.04720 R16 2.04623 0.00000 0.00000 -0.00004 -0.00004 2.04619 A1 1.97856 0.00000 0.00000 0.00006 0.00006 1.97862 A2 2.11112 0.00000 0.00000 0.00001 0.00001 2.11113 A3 1.78170 -0.00002 0.00000 -0.00036 -0.00036 1.78134 A4 2.12536 0.00000 0.00000 -0.00016 -0.00016 2.12521 A5 1.52495 0.00001 0.00000 0.00042 0.00042 1.52537 A6 1.74383 0.00001 0.00000 0.00018 0.00018 1.74401 A7 2.09682 0.00001 0.00000 0.00004 0.00004 2.09686 A8 2.10696 -0.00001 0.00000 -0.00012 -0.00012 2.10684 A9 2.06537 0.00000 0.00000 0.00008 0.00008 2.06545 A10 2.06539 0.00000 0.00000 0.00006 0.00006 2.06545 A11 2.10693 -0.00001 0.00000 -0.00009 -0.00009 2.10684 A12 2.09681 0.00001 0.00000 0.00005 0.00005 2.09686 A13 2.12511 0.00001 0.00000 0.00009 0.00009 2.12521 A14 2.11098 0.00000 0.00000 0.00015 0.00015 2.11113 A15 1.74405 0.00002 0.00000 -0.00004 -0.00004 1.74401 A16 1.97869 0.00000 0.00000 -0.00008 -0.00008 1.97862 A17 1.52572 -0.00001 0.00000 -0.00035 -0.00035 1.52537 A18 1.78140 -0.00001 0.00000 -0.00006 -0.00006 1.78134 A19 1.56362 0.00001 0.00000 0.00039 0.00039 1.56401 A20 1.57213 0.00000 0.00000 -0.00005 -0.00005 1.57209 A21 1.91788 -0.00001 0.00000 0.00001 0.00001 1.91790 A22 1.99330 0.00000 0.00000 -0.00006 -0.00006 1.99325 A23 2.11007 0.00000 0.00000 0.00006 0.00006 2.11013 A24 2.10589 0.00000 0.00000 -0.00015 -0.00015 2.10574 A25 1.91806 -0.00001 0.00000 -0.00016 -0.00016 1.91790 A26 1.57216 0.00001 0.00000 -0.00007 -0.00007 1.57209 A27 1.56392 0.00001 0.00000 0.00008 0.00008 1.56401 A28 2.10579 0.00000 0.00000 -0.00005 -0.00005 2.10574 A29 2.11000 0.00000 0.00000 0.00012 0.00012 2.11013 A30 1.99326 0.00000 0.00000 -0.00001 -0.00001 1.99325 D1 -0.01212 0.00000 0.00000 -0.00007 -0.00007 -0.01219 D2 -2.97154 0.00000 0.00000 -0.00006 -0.00006 -2.97159 D3 -2.73973 0.00001 0.00000 0.00020 0.00020 -2.73953 D4 0.58404 0.00001 0.00000 0.00021 0.00021 0.58425 D5 1.91910 -0.00001 0.00000 -0.00038 -0.00038 1.91871 D6 -1.04031 -0.00001 0.00000 -0.00038 -0.00038 -1.04069 D7 -1.04981 0.00000 0.00000 0.00011 0.00011 -1.04971 D8 0.94349 0.00000 0.00000 0.00005 0.00005 0.94354 D9 3.08798 0.00000 0.00000 -0.00013 -0.00013 3.08785 D10 0.92830 0.00001 0.00000 0.00024 0.00024 0.92854 D11 2.92160 0.00001 0.00000 0.00018 0.00018 2.92179 D12 -1.21709 0.00000 0.00000 0.00000 0.00000 -1.21709 D13 3.05428 0.00000 0.00000 0.00016 0.00016 3.05445 D14 -1.23560 0.00000 0.00000 0.00011 0.00011 -1.23549 D15 0.90889 0.00000 0.00000 -0.00007 -0.00007 0.90882 D16 2.96222 0.00001 0.00000 0.00040 0.00040 2.96261 D17 -0.00027 0.00001 0.00000 0.00027 0.00027 0.00000 D18 -0.00041 0.00000 0.00000 0.00041 0.00041 0.00000 D19 -2.96290 0.00000 0.00000 0.00029 0.00029 -2.96261 D20 -0.58449 0.00000 0.00000 0.00024 0.00024 -0.58425 D21 2.97181 0.00000 0.00000 -0.00022 -0.00022 2.97159 D22 1.04087 0.00000 0.00000 -0.00018 -0.00018 1.04069 D23 2.73942 0.00000 0.00000 0.00011 0.00011 2.73953 D24 0.01254 0.00000 0.00000 -0.00035 -0.00035 0.01219 D25 -1.91841 0.00000 0.00000 -0.00031 -0.00031 -1.91871 D26 -0.90851 -0.00001 0.00000 -0.00031 -0.00031 -0.90882 D27 1.23593 -0.00001 0.00000 -0.00044 -0.00044 1.23549 D28 -3.05400 -0.00001 0.00000 -0.00045 -0.00045 -3.05445 D29 1.21737 0.00000 0.00000 -0.00028 -0.00028 1.21709 D30 -2.92138 0.00000 0.00000 -0.00041 -0.00041 -2.92179 D31 -0.92812 0.00000 0.00000 -0.00042 -0.00042 -0.92854 D32 -3.08742 -0.00001 0.00000 -0.00044 -0.00044 -3.08785 D33 -0.94298 -0.00001 0.00000 -0.00056 -0.00056 -0.94354 D34 1.05028 -0.00001 0.00000 -0.00057 -0.00057 1.04971 D35 -0.00028 0.00000 0.00000 0.00028 0.00028 0.00000 D36 -1.78898 0.00000 0.00000 0.00051 0.00051 -1.78847 D37 1.78009 0.00001 0.00000 0.00034 0.00034 1.78043 D38 -1.78017 0.00000 0.00000 -0.00025 -0.00025 -1.78043 D39 2.71432 0.00000 0.00000 -0.00003 -0.00003 2.71429 D40 0.00020 0.00000 0.00000 -0.00020 -0.00020 0.00000 D41 1.78831 0.00000 0.00000 0.00015 0.00015 1.78847 D42 -0.00038 0.00000 0.00000 0.00038 0.00038 0.00000 D43 -2.71450 0.00000 0.00000 0.00021 0.00021 -2.71429 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000828 0.001800 YES RMS Displacement 0.000292 0.001200 YES Predicted change in Energy=-4.546090D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0819 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0855 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3797 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1151 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4112 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3798 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0855 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R11 R(8,14) 2.1144 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3818 -DE/DX = -0.0001 ! ! R15 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3632 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.9583 -DE/DX = 0.0 ! ! A3 A(2,1,11) 102.084 -DE/DX = 0.0 ! ! A4 A(3,1,4) 121.7744 -DE/DX = 0.0 ! ! A5 A(3,1,11) 87.3731 -DE/DX = 0.0 ! ! A6 A(4,1,11) 99.9143 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.1388 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.7199 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.3372 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.3383 -DE/DX = 0.0 ! ! A11 A(4,6,8) 120.7183 -DE/DX = 0.0 ! ! A12 A(7,6,8) 120.1382 -DE/DX = 0.0 ! ! A13 A(6,8,9) 121.7601 -DE/DX = 0.0 ! ! A14 A(6,8,10) 120.9501 -DE/DX = 0.0 ! ! A15 A(6,8,14) 99.9266 -DE/DX = 0.0 ! ! A16 A(9,8,10) 113.3708 -DE/DX = 0.0 ! ! A17 A(9,8,14) 87.4172 -DE/DX = 0.0 ! ! A18 A(10,8,14) 102.0669 -DE/DX = 0.0 ! ! A19 A(1,11,12) 89.5886 -DE/DX = 0.0 ! ! A20 A(1,11,13) 90.0767 -DE/DX = 0.0 ! ! A21 A(1,11,14) 109.8866 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.2078 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.8981 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.6584 -DE/DX = 0.0 ! ! A25 A(8,14,11) 109.8967 -DE/DX = 0.0 ! ! A26 A(8,14,15) 90.078 -DE/DX = 0.0 ! ! A27 A(8,14,16) 89.6062 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.653 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.8944 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.2051 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.6946 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -170.2564 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -156.975 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 33.4632 -DE/DX = 0.0 ! ! D5 D(11,1,4,5) 109.9563 -DE/DX = 0.0 ! ! D6 D(11,1,4,6) -59.6056 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) -60.1499 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) 54.058 -DE/DX = 0.0 ! ! D9 D(2,1,11,14) 176.9283 -DE/DX = 0.0 ! ! D10 D(3,1,11,12) 53.1877 -DE/DX = 0.0 ! ! D11 D(3,1,11,13) 167.3956 -DE/DX = 0.0 ! ! D12 D(3,1,11,14) -69.7341 -DE/DX = 0.0 ! ! D13 D(4,1,11,12) 174.9976 -DE/DX = 0.0 ! ! D14 D(4,1,11,13) -70.7945 -DE/DX = 0.0 ! ! D15 D(4,1,11,14) 52.0758 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 169.7226 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -0.0156 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) -0.0234 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) -169.7616 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) -33.4889 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) 170.2724 -DE/DX = 0.0 ! ! D22 D(4,6,8,14) 59.6374 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) 156.957 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) 0.7182 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) -109.9168 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) -52.0538 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) 70.8135 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) -174.9813 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) 69.75 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) -167.3826 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) -53.1775 -DE/DX = 0.0 ! ! D32 D(10,8,14,11) -176.8959 -DE/DX = 0.0 ! ! D33 D(10,8,14,15) -54.0285 -DE/DX = 0.0 ! ! D34 D(10,8,14,16) 60.1766 -DE/DX = 0.0 ! ! D35 D(1,11,14,8) -0.016 -DE/DX = 0.0 ! ! D36 D(1,11,14,15) -102.5008 -DE/DX = 0.0 ! ! D37 D(1,11,14,16) 101.9917 -DE/DX = 0.0 ! ! D38 D(12,11,14,8) -101.9964 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 155.5188 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0113 -DE/DX = 0.0 ! ! D41 D(13,11,14,8) 102.4629 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -0.0219 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -155.5294 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.382435 1.409820 0.509671 2 1 0 0.271032 2.480463 0.400789 3 1 0 0.065725 1.040551 1.480073 4 6 0 1.261626 0.703257 -0.284981 5 1 0 1.849028 1.219349 -1.043932 6 6 0 1.258725 -0.707921 -0.285114 7 1 0 1.843681 -1.226295 -1.044389 8 6 0 0.376806 -1.411005 0.509688 9 1 0 0.062354 -1.040562 1.480409 10 1 0 0.261241 -2.481215 0.400714 11 6 0 -1.455173 0.693486 -0.254221 12 1 0 -1.981386 1.250686 0.510647 13 1 0 -1.290525 1.245319 -1.171788 14 6 0 -1.457691 -0.688304 -0.253818 15 1 0 -1.295393 -1.241195 -1.171203 16 1 0 -1.986124 -1.243098 0.511331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081916 0.000000 3 H 1.085516 1.811174 0.000000 4 C 1.379739 2.147095 2.158556 0.000000 5 H 2.144961 2.483485 3.095600 1.089678 0.000000 6 C 2.425777 3.407608 2.756137 1.411181 2.153748 7 H 3.391083 4.278063 3.830486 2.153755 2.445650 8 C 2.820831 3.894428 2.654910 2.425801 3.391155 9 H 2.655025 3.688732 2.081116 2.756041 3.830365 10 H 3.894446 4.961688 3.688642 3.407611 4.278112 11 C 2.115058 2.569457 2.332672 2.716991 3.437720 12 H 2.369172 2.568620 2.274776 3.383760 4.133977 13 H 2.377638 2.537132 2.985584 2.755673 3.142263 14 C 2.893286 3.668525 2.883767 3.054848 3.898437 15 H 3.559259 4.333080 3.753435 3.332361 3.994729 16 H 3.556409 4.355672 3.219254 3.869146 4.815691 6 7 8 9 10 6 C 0.000000 7 H 1.089671 0.000000 8 C 1.379789 2.144993 0.000000 9 H 2.158477 3.095517 1.085545 0.000000 10 H 2.147069 2.483398 1.081933 1.811292 0.000000 11 C 3.054528 3.897738 2.892851 2.884225 3.667934 12 H 3.868811 4.815050 3.556075 3.219803 4.355289 13 H 3.331668 3.993539 3.558569 3.753623 4.332181 14 C 2.716667 3.437076 2.114383 2.332845 2.568593 15 H 2.755550 3.141670 2.377074 2.985762 2.536076 16 H 3.383753 4.133758 2.368889 2.275169 2.568233 11 12 13 14 15 11 C 0.000000 12 H 1.082772 0.000000 13 H 1.083309 1.818765 0.000000 14 C 1.381792 2.149034 2.146977 0.000000 15 H 2.146946 3.083614 2.486519 1.083339 0.000000 16 H 2.149032 2.493789 3.083661 1.082816 1.818800 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.382433 -1.409820 0.509671 2 1 0 -0.271029 -2.480463 0.400789 3 1 0 -0.065724 -1.040551 1.480073 4 6 0 -1.261625 -0.703259 -0.284981 5 1 0 -1.849026 -1.219351 -1.043932 6 6 0 -1.258726 0.707919 -0.285114 7 1 0 -1.843683 1.226293 -1.044389 8 6 0 -0.376808 1.411005 0.509688 9 1 0 -0.062355 1.040562 1.480409 10 1 0 -0.261244 2.481215 0.400714 11 6 0 1.455174 -0.693484 -0.254221 12 1 0 1.981388 -1.250683 0.510647 13 1 0 1.290527 -1.245317 -1.171788 14 6 0 1.457690 0.688306 -0.253818 15 1 0 1.295391 1.241197 -1.171203 16 1 0 1.986122 1.243101 0.511331 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3986113 3.8664417 2.4555486 1|1| IMPERIAL COLLEGE-CHWS-282|FTS|RPM6|ZDO|C6H10|FHT14|08-Feb-2018|0| |# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ul trafine pop=full gfprint||moguess2||0,1|C,0.382435,1.40982,0.509671|H, 0.271032,2.480463,0.400789|H,0.065725,1.040551,1.480073|C,1.261626,0.7 03257,-0.284981|H,1.849028,1.219349,-1.043932|C,1.258725,-0.707921,-0. 285114|H,1.843681,-1.226295,-1.044389|C,0.376806,-1.411005,0.509688|H, 0.062354,-1.040562,1.480409|H,0.261241,-2.481215,0.400714|C,-1.455173, 0.693486,-0.254221|H,-1.981386,1.250686,0.510647|H,-1.290525,1.245319, -1.171788|C,-1.457691,-0.688304,-0.253818|H,-1.295393,-1.241195,-1.171 203|H,-1.986124,-1.243098,0.511331||Version=EM64W-G09RevD.01|State=1-A |HF=0.1128602|RMSD=2.134e-009|RMSF=1.798e-005|Dipole=-0.2090642,0.0002 046,0.0582098|Polar=0.,0.,0.,0.,0.,0.|PG=C01 [X(C6H10)]||@ BE CAREFUL NOT TO BECOME TOO GOOD OF A SONGBIRD OR THEY'LL THROW YOU INTO A CAGE. -- SNOOPY TO WOODSTOCK Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 14:55:42 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method1\At2\moguess2.chk" -------- moguess2 -------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.382435,1.40982,0.509671 H,0,0.271032,2.480463,0.400789 H,0,0.065725,1.040551,1.480073 C,0,1.261626,0.703257,-0.284981 H,0,1.849028,1.219349,-1.043932 C,0,1.258725,-0.707921,-0.285114 H,0,1.843681,-1.226295,-1.044389 C,0,0.376806,-1.411005,0.509688 H,0,0.062354,-1.040562,1.480409 H,0,0.261241,-2.481215,0.400714 C,0,-1.455173,0.693486,-0.254221 H,0,-1.981386,1.250686,0.510647 H,0,-1.290525,1.245319,-1.171788 C,0,-1.457691,-0.688304,-0.253818 H,0,-1.295393,-1.241195,-1.171203 H,0,-1.986124,-1.243098,0.511331 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0819 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0855 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3797 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1151 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4112 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0897 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.3798 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0855 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0819 calculate D2E/DX2 analytically ! ! R11 R(8,14) 2.1144 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0828 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0833 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3818 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3632 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.9583 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 102.084 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 121.7744 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 87.3731 calculate D2E/DX2 analytically ! ! A6 A(4,1,11) 99.9143 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.1388 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.7199 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.3372 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.3383 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 120.7183 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 120.1382 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 121.7601 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 120.9501 calculate D2E/DX2 analytically ! ! A15 A(6,8,14) 99.9266 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 113.3708 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 87.4172 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 102.0669 calculate D2E/DX2 analytically ! ! A19 A(1,11,12) 89.5886 calculate D2E/DX2 analytically ! ! A20 A(1,11,13) 90.0767 calculate D2E/DX2 analytically ! ! A21 A(1,11,14) 109.8866 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.2078 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.8981 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.6584 calculate D2E/DX2 analytically ! ! A25 A(8,14,11) 109.8967 calculate D2E/DX2 analytically ! ! A26 A(8,14,15) 90.078 calculate D2E/DX2 analytically ! ! A27 A(8,14,16) 89.6062 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.653 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.8944 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.2051 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -0.6946 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -170.2564 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -156.975 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 33.4632 calculate D2E/DX2 analytically ! ! D5 D(11,1,4,5) 109.9563 calculate D2E/DX2 analytically ! ! D6 D(11,1,4,6) -59.6056 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,12) -60.1499 calculate D2E/DX2 analytically ! ! D8 D(2,1,11,13) 54.058 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,14) 176.9283 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,12) 53.1877 calculate D2E/DX2 analytically ! ! D11 D(3,1,11,13) 167.3956 calculate D2E/DX2 analytically ! ! D12 D(3,1,11,14) -69.7341 calculate D2E/DX2 analytically ! ! D13 D(4,1,11,12) 174.9976 calculate D2E/DX2 analytically ! ! D14 D(4,1,11,13) -70.7945 calculate D2E/DX2 analytically ! ! D15 D(4,1,11,14) 52.0758 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 169.7226 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) -0.0156 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) -0.0234 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) -169.7616 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) -33.4889 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) 170.2724 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,14) 59.6374 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) 156.957 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) 0.7182 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,14) -109.9168 calculate D2E/DX2 analytically ! ! D26 D(6,8,14,11) -52.0538 calculate D2E/DX2 analytically ! ! D27 D(6,8,14,15) 70.8135 calculate D2E/DX2 analytically ! ! D28 D(6,8,14,16) -174.9813 calculate D2E/DX2 analytically ! ! D29 D(9,8,14,11) 69.75 calculate D2E/DX2 analytically ! ! D30 D(9,8,14,15) -167.3826 calculate D2E/DX2 analytically ! ! D31 D(9,8,14,16) -53.1775 calculate D2E/DX2 analytically ! ! D32 D(10,8,14,11) -176.8959 calculate D2E/DX2 analytically ! ! D33 D(10,8,14,15) -54.0285 calculate D2E/DX2 analytically ! ! D34 D(10,8,14,16) 60.1766 calculate D2E/DX2 analytically ! ! D35 D(1,11,14,8) -0.016 calculate D2E/DX2 analytically ! ! D36 D(1,11,14,15) -102.5008 calculate D2E/DX2 analytically ! ! D37 D(1,11,14,16) 101.9917 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,8) -101.9964 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 155.5188 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.0113 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,8) 102.4629 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) -0.0219 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -155.5294 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.382435 1.409820 0.509671 2 1 0 0.271032 2.480463 0.400789 3 1 0 0.065725 1.040551 1.480073 4 6 0 1.261626 0.703257 -0.284981 5 1 0 1.849028 1.219349 -1.043932 6 6 0 1.258725 -0.707921 -0.285114 7 1 0 1.843681 -1.226295 -1.044389 8 6 0 0.376806 -1.411005 0.509688 9 1 0 0.062354 -1.040562 1.480409 10 1 0 0.261241 -2.481215 0.400714 11 6 0 -1.455173 0.693486 -0.254221 12 1 0 -1.981386 1.250686 0.510647 13 1 0 -1.290525 1.245319 -1.171788 14 6 0 -1.457691 -0.688304 -0.253818 15 1 0 -1.295393 -1.241195 -1.171203 16 1 0 -1.986124 -1.243098 0.511331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081916 0.000000 3 H 1.085516 1.811174 0.000000 4 C 1.379739 2.147095 2.158556 0.000000 5 H 2.144961 2.483485 3.095600 1.089678 0.000000 6 C 2.425777 3.407608 2.756137 1.411181 2.153748 7 H 3.391083 4.278063 3.830486 2.153755 2.445650 8 C 2.820831 3.894428 2.654910 2.425801 3.391155 9 H 2.655025 3.688732 2.081116 2.756041 3.830365 10 H 3.894446 4.961688 3.688642 3.407611 4.278112 11 C 2.115058 2.569457 2.332672 2.716991 3.437720 12 H 2.369172 2.568620 2.274776 3.383760 4.133977 13 H 2.377638 2.537132 2.985584 2.755673 3.142263 14 C 2.893286 3.668525 2.883767 3.054848 3.898437 15 H 3.559259 4.333080 3.753435 3.332361 3.994729 16 H 3.556409 4.355672 3.219254 3.869146 4.815691 6 7 8 9 10 6 C 0.000000 7 H 1.089671 0.000000 8 C 1.379789 2.144993 0.000000 9 H 2.158477 3.095517 1.085545 0.000000 10 H 2.147069 2.483398 1.081933 1.811292 0.000000 11 C 3.054528 3.897738 2.892851 2.884225 3.667934 12 H 3.868811 4.815050 3.556075 3.219803 4.355289 13 H 3.331668 3.993539 3.558569 3.753623 4.332181 14 C 2.716667 3.437076 2.114383 2.332845 2.568593 15 H 2.755550 3.141670 2.377074 2.985762 2.536076 16 H 3.383753 4.133758 2.368889 2.275169 2.568233 11 12 13 14 15 11 C 0.000000 12 H 1.082772 0.000000 13 H 1.083309 1.818765 0.000000 14 C 1.381792 2.149034 2.146977 0.000000 15 H 2.146946 3.083614 2.486519 1.083339 0.000000 16 H 2.149032 2.493789 3.083661 1.082816 1.818800 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.382433 -1.409820 0.509671 2 1 0 -0.271029 -2.480463 0.400789 3 1 0 -0.065724 -1.040551 1.480073 4 6 0 -1.261625 -0.703259 -0.284981 5 1 0 -1.849026 -1.219351 -1.043932 6 6 0 -1.258726 0.707919 -0.285114 7 1 0 -1.843683 1.226293 -1.044389 8 6 0 -0.376808 1.411005 0.509688 9 1 0 -0.062355 1.040562 1.480409 10 1 0 -0.261244 2.481215 0.400714 11 6 0 1.455174 -0.693484 -0.254221 12 1 0 1.981388 -1.250683 0.510647 13 1 0 1.290527 -1.245317 -1.171788 14 6 0 1.457690 0.688306 -0.253818 15 1 0 1.295391 1.241197 -1.171203 16 1 0 1.986122 1.243101 0.511331 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3986113 3.8664417 2.4555486 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.722693792019 -2.664174626854 0.963138566793 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -0.512169912519 -4.687396400012 0.757381405992 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -0.124199566309 -1.966356543140 2.796932585597 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -2.384125794978 -1.328966294112 -0.538536084157 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -3.494153394165 -2.304240325313 -1.972745622437 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 -2.378647283445 1.337773658006 -0.538787417733 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 -3.484055239750 2.317357066797 -1.973609227279 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 -0.712063687685 2.666412106234 0.963170692137 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -0.117834584931 1.966377087006 2.797567533578 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -0.493680205158 4.688816204409 0.757239676532 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 2.749880248299 -1.310494880196 -0.480408108309 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 3.744280120987 -2.363448945012 0.964982939499 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 2.438742021466 -2.353308539441 -2.214358446883 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 2.754635069360 1.300709799357 -0.479646548678 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 2.447934893265 2.345521958504 -2.213252957095 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 3.753227309925 2.349119861589 0.966275512174 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 144.0457492167 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method1\At2\moguess2.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) = 0.112860225131 A.U. after 2 cycles NFock= 1 Conv=0.18D-09 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.26D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.46D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.54D-07 Max=1.96D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=4.57D-08 Max=6.04D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.32D-08 Max=1.60D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.46D-09 Max=1.44D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05763 -0.95265 -0.92624 -0.80595 -0.75185 Alpha occ. eigenvalues -- -0.65650 -0.61926 -0.58825 -0.53047 -0.51233 Alpha occ. eigenvalues -- -0.50177 -0.46228 -0.46106 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32756 -0.32531 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18494 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21822 0.22491 Alpha virt. eigenvalues -- 0.22902 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 -- -1.05763 -0.95265 -0.92624 -0.80595 -0.75185 1 1 C 1S 0.34932 -0.08968 -0.47054 0.36872 0.04123 2 1PX -0.04127 0.11777 0.05598 0.05830 -0.16474 3 1PY 0.09853 -0.04005 0.01099 -0.08510 0.02337 4 1PZ -0.05783 0.03553 0.05753 0.12100 -0.05076 5 2 H 1S 0.12143 -0.01648 -0.22678 0.21655 -0.00735 6 3 H 1S 0.16152 -0.00785 -0.17527 0.23629 -0.03411 7 4 C 1S 0.42072 -0.30425 -0.28768 -0.26957 0.18326 8 1PX 0.08931 0.01564 -0.08272 0.14948 -0.01634 9 1PY 0.06831 -0.06931 0.20484 -0.20430 -0.12108 10 1PZ 0.05897 -0.01165 -0.06469 0.17738 0.00863 11 5 H 1S 0.13871 -0.12374 -0.13511 -0.18303 0.11918 12 6 C 1S 0.42075 -0.30386 0.28799 -0.26968 -0.18314 13 1PX 0.08905 0.01605 0.08350 0.15026 0.01572 14 1PY -0.06864 0.06953 0.20445 0.20364 -0.12120 15 1PZ 0.05900 -0.01158 0.06470 0.17736 -0.00877 16 7 H 1S 0.13873 -0.12356 0.13525 -0.18308 -0.11904 17 8 C 1S 0.34941 -0.08902 0.47063 0.36862 -0.04143 18 1PX -0.04164 0.11791 -0.05608 0.05863 0.16485 19 1PY -0.09836 0.03959 0.01121 0.08487 0.02277 20 1PZ -0.05785 0.03543 -0.05757 0.12103 0.05064 21 9 H 1S 0.16154 -0.00766 0.17526 0.23626 0.03387 22 10 H 1S 0.12149 -0.01616 0.22681 0.21650 0.00731 23 11 C 1S 0.27705 0.50608 -0.11972 -0.12814 -0.40897 24 1PX -0.04580 0.04513 0.03291 -0.05751 -0.03638 25 1PY 0.06296 0.14397 0.08498 -0.08298 0.27851 26 1PZ 0.01259 -0.00504 -0.01092 0.06217 0.00323 27 12 H 1S 0.11323 0.21064 -0.07950 -0.01910 -0.28970 28 13 H 1S 0.11891 0.19656 -0.08220 -0.05950 -0.27195 29 14 C 1S 0.27711 0.50623 0.11898 -0.12788 0.40903 30 1PX -0.04605 0.04458 -0.03273 -0.05722 0.03750 31 1PY -0.06275 -0.14403 0.08535 0.08334 0.27834 32 1PZ 0.01255 -0.00511 0.01095 0.06222 -0.00313 33 15 H 1S 0.11895 0.19667 0.08194 -0.05933 0.27198 34 16 H 1S 0.11325 0.21074 0.07917 -0.01895 0.28969 6 7 8 9 10 O O O O O Eigenvalues -- -0.65650 -0.61926 -0.58825 -0.53047 -0.51233 1 1 C 1S 0.23978 0.06004 -0.00925 -0.00422 0.02867 2 1PX 0.14974 -0.01628 0.08299 0.24085 0.00992 3 1PY -0.11953 -0.34613 -0.09900 -0.04864 -0.05000 4 1PZ 0.25298 -0.15541 0.15874 0.30674 0.14781 5 2 H 1S 0.18743 0.26306 0.05777 0.03524 0.03455 6 3 H 1S 0.24393 -0.14809 0.10459 0.23683 0.10504 7 4 C 1S -0.28058 0.00138 0.02502 -0.01985 -0.01989 8 1PX 0.07080 -0.13086 -0.20761 -0.18584 -0.14076 9 1PY 0.16646 -0.29700 0.03840 0.28651 -0.05482 10 1PZ 0.11729 -0.23162 -0.13240 -0.16005 -0.07122 11 5 H 1S -0.25954 0.24392 0.13836 0.04719 0.10246 12 6 C 1S 0.28063 0.00130 0.02507 -0.01990 -0.01969 13 1PX -0.07009 -0.12959 -0.20775 -0.18696 -0.13998 14 1PY 0.16677 0.29745 -0.03755 -0.28580 0.05534 15 1PZ -0.11752 -0.23167 -0.13238 -0.16000 -0.07050 16 7 H 1S 0.25966 0.24386 0.13836 0.04712 0.10195 17 8 C 1S -0.23979 0.06010 -0.00922 -0.00422 0.02889 18 1PX -0.15003 -0.01481 0.08327 0.24092 0.00972 19 1PY -0.11884 0.34627 0.09862 0.04774 0.04822 20 1PZ -0.25311 -0.15540 0.15882 0.30677 0.14828 21 9 H 1S -0.24399 -0.14806 0.10461 0.23678 0.10576 22 10 H 1S -0.18733 0.26317 0.05773 0.03524 0.03332 23 11 C 1S -0.14382 0.01047 -0.00308 -0.02076 0.02204 24 1PX -0.03164 0.00546 0.20005 -0.11010 -0.11467 25 1PY 0.09375 -0.09570 -0.04513 -0.19081 0.56154 26 1PZ 0.04971 -0.13639 0.42616 -0.22212 -0.03003 27 12 H 1S -0.07766 -0.02116 0.28215 -0.07447 -0.25529 28 13 H 1S -0.12475 0.11923 -0.24207 0.19886 -0.16992 29 14 C 1S 0.14381 0.01028 -0.00308 -0.02074 0.02211 30 1PX 0.03202 0.00577 0.20020 -0.10934 -0.11676 31 1PY 0.09358 0.09565 0.04417 0.19136 -0.56109 32 1PZ -0.04974 -0.13636 0.42619 -0.22196 -0.03016 33 15 H 1S 0.12477 0.11914 -0.24206 0.19881 -0.17003 34 16 H 1S 0.07761 -0.02131 0.28216 -0.07442 -0.25516 11 12 13 14 15 O O O O O Eigenvalues -- -0.50177 -0.46228 -0.46106 -0.44022 -0.42925 1 1 C 1S 0.05074 0.00688 -0.05274 0.00575 -0.01051 2 1PX -0.08630 0.31293 0.11344 -0.07486 0.10604 3 1PY 0.48483 -0.04708 0.01112 -0.32970 0.05661 4 1PZ 0.11793 -0.22585 0.29496 -0.03753 0.23671 5 2 H 1S -0.34732 0.08491 -0.05386 0.26968 -0.06252 6 3 H 1S 0.18690 -0.09091 0.20053 -0.15858 0.18444 7 4 C 1S 0.06366 -0.02299 0.06563 0.04696 0.02030 8 1PX 0.14257 0.28453 -0.25179 -0.04133 -0.14723 9 1PY 0.00370 0.18407 -0.02511 0.38723 0.00566 10 1PZ 0.20106 -0.27665 -0.20621 0.19839 -0.13742 11 5 H 1S -0.12670 -0.05392 0.27272 -0.22257 0.16188 12 6 C 1S -0.06375 -0.02323 -0.06554 0.04699 -0.02027 13 1PX -0.14289 0.28474 0.25063 -0.04316 0.14710 14 1PY 0.00438 -0.18541 -0.02568 -0.38700 0.00512 15 1PZ -0.20150 -0.27580 0.20732 0.19839 0.13766 16 7 H 1S 0.12705 -0.05488 -0.27263 -0.22243 -0.16191 17 8 C 1S -0.05064 0.00719 0.05270 0.00570 0.01051 18 1PX 0.08850 0.31294 -0.11428 -0.07358 -0.10585 19 1PY 0.48459 0.04555 0.01148 0.33009 0.05709 20 1PZ -0.11746 -0.22669 -0.29436 -0.03738 -0.23680 21 9 H 1S -0.18652 -0.09151 -0.20032 -0.15846 -0.18455 22 10 H 1S 0.34743 0.08490 0.05367 0.26972 0.06258 23 11 C 1S 0.02236 -0.01005 -0.00109 0.00361 -0.00035 24 1PX -0.00004 -0.30301 0.11958 0.16857 -0.15846 25 1PY -0.00250 0.03469 0.00152 0.10827 0.00135 26 1PZ 0.04556 0.18981 0.26953 -0.04916 -0.37581 27 12 H 1S 0.03453 -0.02470 0.20546 -0.00880 -0.28240 28 13 H 1S -0.02488 -0.09190 -0.19964 -0.03132 0.27942 29 14 C 1S -0.02232 -0.01005 0.00110 0.00355 0.00036 30 1PX -0.00056 -0.30366 -0.11861 0.16823 0.15844 31 1PY -0.00453 -0.03369 0.00219 -0.10888 0.00055 32 1PZ -0.04547 0.18910 -0.27009 -0.04922 0.37587 33 15 H 1S 0.02415 -0.09146 0.19988 -0.03132 -0.27944 34 16 H 1S -0.03544 -0.02536 -0.20538 -0.00878 0.28243 16 17 18 19 20 O O V V V Eigenvalues -- -0.32756 -0.32531 0.01732 0.03067 0.09826 1 1 C 1S 0.05832 0.04336 0.08132 -0.01800 -0.04918 2 1PX 0.46894 0.02669 0.48004 0.03159 -0.34801 3 1PY 0.15978 0.03527 0.14372 -0.00610 -0.09741 4 1PZ -0.26374 0.04743 -0.28376 -0.02234 0.17991 5 2 H 1S -0.04148 -0.00802 -0.00710 -0.00182 -0.02126 6 3 H 1S 0.00845 0.09691 -0.01181 -0.07277 0.01732 7 4 C 1S 0.00035 -0.00635 0.00422 0.01678 -0.05368 8 1PX 0.21302 0.33781 -0.22816 -0.34420 0.30360 9 1PY 0.03519 0.02044 -0.04683 -0.00866 0.00223 10 1PZ -0.25970 -0.29190 0.20840 0.29311 -0.29855 11 5 H 1S 0.05385 0.00571 0.03355 -0.01085 0.00100 12 6 C 1S -0.00059 -0.00638 0.00430 -0.01678 0.05370 13 1PX -0.20011 0.34566 -0.22969 0.34306 -0.30374 14 1PY 0.03535 -0.02323 0.04787 -0.00989 0.00356 15 1PZ 0.24852 -0.30123 0.20970 -0.29188 0.29850 16 7 H 1S -0.05361 0.00759 0.03353 0.01110 -0.00103 17 8 C 1S -0.05674 0.04557 0.08129 0.01841 0.04935 18 1PX -0.46692 0.04378 0.47958 -0.02895 0.34797 19 1PY 0.16018 -0.04129 -0.14559 -0.00674 -0.09894 20 1PZ 0.26497 0.03755 -0.28351 0.02074 -0.17992 21 9 H 1S -0.00478 0.09714 -0.01224 0.07273 -0.01734 22 10 H 1S 0.04113 -0.00946 -0.00713 0.00187 0.02126 23 11 C 1S -0.02697 -0.07459 -0.04552 0.06992 0.05843 24 1PX -0.20910 0.48154 0.21562 -0.48678 -0.34850 25 1PY 0.02493 0.09870 0.04197 -0.06929 -0.05565 26 1PZ 0.10542 -0.18773 -0.09140 0.19668 0.14637 27 12 H 1S -0.05239 -0.00915 -0.04843 -0.04315 0.00078 28 13 H 1S -0.07603 -0.02208 -0.04262 -0.03137 -0.00197 29 14 C 1S 0.02419 -0.07561 -0.04517 -0.07026 -0.05854 30 1PX 0.22679 0.47301 0.21259 0.48762 0.34853 31 1PY 0.02045 -0.10122 -0.04234 -0.07126 -0.05693 32 1PZ -0.11226 -0.18363 -0.09022 -0.19713 -0.14645 33 15 H 1S 0.07523 -0.02491 -0.04285 0.03118 0.00194 34 16 H 1S 0.05203 -0.01103 -0.04869 0.04293 -0.00085 21 22 23 24 25 V V V V V Eigenvalues -- 0.18494 0.19366 0.20970 0.21010 0.21629 1 1 C 1S 0.03943 -0.14403 -0.02921 -0.01876 0.14491 2 1PX -0.12937 0.22006 0.00109 0.00916 -0.10819 3 1PY 0.22607 -0.08987 0.00183 -0.04018 0.40417 4 1PZ -0.02676 0.31170 -0.00556 -0.01833 0.08024 5 2 H 1S 0.24693 0.04541 0.02647 -0.02836 0.29855 6 3 H 1S -0.07530 -0.20569 0.01962 0.03876 -0.28611 7 4 C 1S 0.14359 0.07196 -0.00619 0.02421 -0.24157 8 1PX -0.05576 0.29659 -0.00670 0.00120 -0.07159 9 1PY 0.56932 -0.06315 -0.03706 -0.01732 0.15087 10 1PZ -0.04722 0.29513 0.00634 0.00463 -0.06937 11 5 H 1S 0.11084 0.31073 -0.01456 -0.02084 0.16619 12 6 C 1S -0.14347 0.07234 0.00630 0.02422 -0.24240 13 1PX 0.05839 0.29680 0.00656 0.00122 -0.07285 14 1PY 0.56918 0.06143 -0.03702 0.01730 -0.15051 15 1PZ 0.04739 0.29530 -0.00634 0.00462 -0.06984 16 7 H 1S -0.11059 0.31079 0.01446 -0.02087 0.16616 17 8 C 1S -0.03953 -0.14407 0.02922 -0.01875 0.14535 18 1PX 0.13051 0.22035 -0.00106 0.00933 -0.11046 19 1PY 0.22571 0.08884 0.00205 0.04019 -0.40389 20 1PZ 0.02711 0.31199 0.00552 -0.01840 0.07948 21 9 H 1S 0.07508 -0.20594 -0.01952 0.03883 -0.28562 22 10 H 1S -0.24697 0.04570 -0.02671 -0.02841 0.29828 23 11 C 1S 0.01091 0.00309 0.20529 -0.02497 0.01626 24 1PX -0.00018 -0.01142 -0.06703 -0.17200 -0.00063 25 1PY 0.02359 -0.00182 0.62757 0.02159 -0.01605 26 1PZ 0.00049 -0.00454 0.02597 -0.39919 -0.04790 27 12 H 1S 0.00905 0.00540 0.16549 0.41226 0.02820 28 13 H 1S 0.00327 -0.00747 0.16640 -0.36562 -0.06350 29 14 C 1S -0.01088 0.00308 -0.20516 -0.02496 0.01612 30 1PX 0.00027 -0.01143 0.06932 -0.17218 -0.00052 31 1PY 0.02361 0.00189 0.62743 -0.02101 0.01635 32 1PZ -0.00048 -0.00453 -0.02581 -0.39946 -0.04793 33 15 H 1S -0.00330 -0.00746 -0.16670 -0.36569 -0.06356 34 16 H 1S -0.00908 0.00537 -0.16545 0.41260 0.02818 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22491 0.22902 0.23496 0.23825 1 1 C 1S -0.21362 0.16648 0.39960 -0.00854 -0.18696 2 1PX 0.23220 0.01964 0.04558 0.01072 -0.05016 3 1PY -0.03995 0.11596 -0.14226 0.01539 0.36993 4 1PZ 0.34127 0.15109 0.14490 -0.01128 0.00762 5 2 H 1S 0.14801 0.00183 -0.38393 0.00033 0.43454 6 3 H 1S -0.20099 -0.31390 -0.32147 -0.00284 0.02503 7 4 C 1S 0.35260 -0.34024 -0.00683 -0.07378 -0.15139 8 1PX 0.24880 0.13161 -0.05812 0.04264 -0.07914 9 1PY -0.03190 -0.05559 0.03313 0.00470 -0.28414 10 1PZ 0.17411 0.15574 -0.08032 0.07045 -0.10148 11 5 H 1S -0.04834 0.39986 -0.05126 0.11433 -0.11011 12 6 C 1S -0.35208 0.34013 -0.00605 0.07378 0.15098 13 1PX -0.24851 -0.13165 -0.05848 -0.04251 0.07807 14 1PY -0.03058 -0.05514 -0.03347 0.00489 -0.28472 15 1PZ -0.17373 -0.15555 -0.08071 -0.07039 0.10177 16 7 H 1S 0.04830 -0.39958 -0.05194 -0.11427 0.11067 17 8 C 1S 0.21310 -0.16707 0.39986 0.00808 0.18651 18 1PX -0.23189 -0.01916 0.04595 -0.01078 0.05134 19 1PY -0.03804 0.11594 0.14278 0.01530 0.36952 20 1PZ -0.34146 -0.15151 0.14474 0.01112 -0.00811 21 9 H 1S 0.20166 0.31454 -0.32121 0.00324 -0.02443 22 10 H 1S -0.14864 -0.00139 -0.38466 0.00010 -0.43407 23 11 C 1S -0.00716 0.08895 0.09907 -0.47062 -0.02698 24 1PX -0.01921 0.03853 0.02232 -0.13189 0.00487 25 1PY -0.00760 0.02373 -0.06811 -0.03089 -0.04022 26 1PZ 0.00283 0.01460 -0.01955 -0.06226 0.02915 27 12 H 1S 0.00308 -0.07168 -0.07818 0.40749 -0.02311 28 13 H 1S 0.00449 -0.03588 -0.10350 0.25299 0.01903 29 14 C 1S 0.00713 -0.08905 0.09940 0.47098 0.02675 30 1PX 0.01921 -0.03847 0.02266 0.13186 -0.00503 31 1PY -0.00770 0.02381 0.06777 -0.03115 -0.04035 32 1PZ -0.00267 -0.01447 -0.01967 0.06206 -0.02911 33 15 H 1S -0.00432 0.03607 -0.10369 -0.25347 -0.01875 34 16 H 1S -0.00319 0.07170 -0.07823 -0.40773 0.02327 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24462 0.24927 1 1 C 1S 0.09248 0.00212 0.10147 -0.31185 2 1PX -0.12702 -0.00413 0.04628 -0.02381 3 1PY -0.14316 0.02446 0.01092 -0.08961 4 1PZ -0.22882 0.01091 0.05674 -0.17372 5 2 H 1S -0.19941 0.02374 -0.06177 0.10428 6 3 H 1S 0.17214 -0.01713 -0.12801 0.38461 7 4 C 1S -0.29806 -0.01253 0.01761 -0.06281 8 1PX 0.06856 -0.01066 -0.03825 0.19818 9 1PY 0.24349 -0.02378 -0.01460 0.05168 10 1PZ 0.12814 -0.01416 -0.02824 0.26132 11 5 H 1S 0.39630 -0.01128 -0.05089 0.28385 12 6 C 1S -0.29831 0.01285 0.01755 0.06275 13 1PX 0.06758 0.00978 -0.03883 -0.19779 14 1PY -0.24336 -0.02356 0.01534 0.05240 15 1PZ 0.12831 0.01358 -0.02912 -0.26128 16 7 H 1S 0.39642 0.01028 -0.05180 -0.28370 17 8 C 1S 0.09221 0.00000 0.10203 0.31146 18 1PX -0.12631 0.00515 0.04612 0.02314 19 1PY 0.14320 0.02425 -0.01173 -0.08966 20 1PZ -0.22873 -0.00980 0.05721 0.17351 21 9 H 1S 0.17202 0.01453 -0.12890 -0.38410 22 10 H 1S -0.19886 -0.02507 -0.06146 -0.10403 23 11 C 1S -0.04518 0.10379 -0.36044 0.06503 24 1PX -0.00372 -0.16452 -0.05017 -0.01029 25 1PY 0.03328 0.00824 0.27303 -0.01641 26 1PZ 0.00748 -0.45083 0.05198 0.00124 27 12 H 1S 0.04092 0.27458 0.32890 -0.05634 28 13 H 1S 0.04574 -0.42262 0.37860 -0.05685 29 14 C 1S -0.04509 -0.11092 -0.35791 -0.06450 30 1PX -0.00384 0.16337 -0.05434 0.01031 31 1PY -0.03322 0.00197 -0.27279 -0.01603 32 1PZ 0.00747 0.45159 0.04296 -0.00132 33 15 H 1S 0.04565 0.42985 0.36986 0.05630 34 16 H 1S 0.04083 -0.26781 0.33382 0.05582 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.03113 0.98526 3 1PY -0.03056 0.00315 1.08812 4 1PZ 0.03543 0.02447 0.04789 1.07117 5 2 H 1S 0.55287 0.07109 -0.80687 -0.10568 0.86533 6 3 H 1S 0.55218 0.24768 0.30597 0.70763 -0.00633 7 4 C 1S 0.29856 -0.33351 0.25684 -0.27030 -0.01343 8 1PX 0.36360 0.19768 0.34360 -0.51629 -0.01602 9 1PY -0.23960 0.30604 -0.06788 0.18178 0.00254 10 1PZ 0.25175 -0.62746 0.12902 0.07711 -0.00266 11 5 H 1S -0.01270 0.01419 -0.00705 0.02010 -0.01992 12 6 C 1S -0.00276 0.00239 -0.01313 -0.00890 0.04892 13 1PX 0.00711 0.00220 0.01880 0.01477 -0.00324 14 1PY 0.00747 -0.02563 0.01555 -0.00072 -0.06705 15 1PZ -0.01580 0.02080 -0.00119 -0.01490 0.00974 16 7 H 1S 0.03981 -0.05907 0.02680 -0.01997 -0.01274 17 8 C 1S -0.03373 -0.04146 -0.02937 0.01854 0.01342 18 1PX -0.04131 -0.22928 -0.07172 0.12795 0.01320 19 1PY 0.02952 0.07273 0.02695 -0.04486 -0.00997 20 1PZ 0.01850 0.12794 0.04430 -0.11504 -0.00218 21 9 H 1S 0.00453 0.00090 0.01640 0.00241 0.00059 22 10 H 1S 0.01342 0.01325 0.00993 -0.00219 0.00220 23 11 C 1S 0.01369 0.10897 0.04799 -0.06668 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16 7 H 1S 0.00759 -0.01954 0.00763 -0.01996 -0.01002 17 8 C 1S 0.00452 -0.00276 0.00707 -0.00750 -0.01581 18 1PX 0.00082 0.00245 0.00222 0.02569 0.02078 19 1PY -0.01639 0.01311 -0.01871 0.01553 0.00110 20 1PZ 0.00242 -0.00890 0.01476 0.00066 -0.01486 21 9 H 1S 0.04878 -0.01652 0.03878 -0.01716 -0.03439 22 10 H 1S 0.00060 0.04892 -0.00293 0.06706 0.00970 23 11 C 1S 0.00531 -0.00181 -0.02101 -0.00424 0.02367 24 1PX -0.02226 0.00221 -0.00766 0.00052 0.01317 25 1PY 0.00139 0.00067 0.02390 0.00594 -0.02098 26 1PZ 0.01238 0.00571 -0.00274 -0.00784 0.00326 27 12 H 1S 0.00612 0.00800 -0.03163 -0.00787 0.03352 28 13 H 1S 0.00104 0.00072 -0.02821 -0.00422 0.02076 29 14 C 1S -0.00850 -0.00625 -0.03933 -0.00571 0.02948 30 1PX 0.05380 0.01331 0.21606 0.02271 -0.17245 31 1PY -0.00744 -0.00015 -0.02970 -0.00576 0.02493 32 1PZ -0.01922 -0.00548 -0.08620 -0.01089 0.06734 33 15 H 1S 0.00253 0.00161 0.00246 -0.00099 -0.00103 34 16 H 1S 0.00585 0.00203 0.00865 0.00210 -0.00719 11 12 13 14 15 11 5 H 1S 0.86251 12 6 C 1S -0.01955 1.10058 13 1PX 0.00769 -0.05273 1.00947 14 1PY 0.01994 0.02909 -0.02697 0.99318 15 1PZ -0.01000 -0.03460 0.00516 -0.02304 1.05074 16 7 H 1S -0.01510 0.56720 -0.42464 0.38084 -0.56426 17 8 C 1S 0.03982 0.29851 0.36459 0.23811 0.25170 18 1PX -0.05913 -0.33451 0.19526 -0.30721 -0.62784 19 1PY -0.02657 -0.25550 -0.34471 -0.06527 -0.12653 20 1PZ -0.02003 -0.27036 -0.51686 -0.17974 0.07670 21 9 H 1S 0.00759 0.00168 -0.02995 -0.00601 0.00070 22 10 H 1S -0.01274 -0.01342 -0.01606 -0.00247 -0.00264 23 11 C 1S 0.00420 -0.00625 -0.03931 0.00587 0.02946 24 1PX -0.02529 0.01330 0.21634 -0.02369 -0.17265 25 1PY -0.00137 0.00010 0.02894 -0.00581 -0.02432 26 1PZ 0.00859 -0.00548 -0.08628 0.01128 0.06740 27 12 H 1S 0.00015 0.00204 0.00864 -0.00214 -0.00718 28 13 H 1S 0.00669 0.00161 0.00248 0.00098 -0.00103 29 14 C 1S 0.00346 -0.00181 -0.02102 0.00434 0.02368 30 1PX -0.00329 0.00221 -0.00775 -0.00045 0.01327 31 1PY 0.00007 -0.00068 -0.02387 0.00604 0.02094 32 1PZ 0.00160 0.00571 -0.00272 0.00785 0.00326 33 15 H 1S 0.00308 0.00072 -0.02826 0.00435 0.02080 34 16 H 1S 0.00247 0.00802 -0.03163 0.00803 0.03354 16 17 18 19 20 16 7 H 1S 0.86250 17 8 C 1S -0.01270 1.12397 18 1PX 0.01421 0.03125 0.98512 19 1PY 0.00699 0.03043 -0.00271 1.08811 20 1PZ 0.02011 0.03544 0.02430 -0.04798 1.07115 21 9 H 1S 0.07758 0.55217 0.24597 -0.30686 0.70785 22 10 H 1S -0.01991 0.55286 0.07428 0.80659 -0.10571 23 11 C 1S 0.00346 -0.00426 0.00869 0.00406 -0.01253 24 1PX -0.00330 0.03246 0.00858 -0.00736 0.01819 25 1PY -0.00006 0.00086 -0.02250 0.01024 0.01452 26 1PZ 0.00161 -0.01397 -0.00300 0.00281 -0.00979 27 12 H 1S 0.00247 0.00897 0.03437 -0.01424 -0.02079 28 13 H 1S 0.00308 0.00881 0.03335 -0.01346 -0.01839 29 14 C 1S 0.00421 0.01376 0.10898 -0.04850 -0.06671 30 1PX -0.02531 -0.13458 -0.39942 0.14984 0.22181 31 1PY 0.00147 0.01970 0.08652 -0.01777 -0.05031 32 1PZ 0.00860 0.04805 0.17365 -0.05828 -0.09417 33 15 H 1S 0.00669 0.00666 0.01389 -0.00274 -0.01080 34 16 H 1S 0.00015 -0.00042 0.02493 -0.00045 -0.01252 21 22 23 24 25 21 9 H 1S 0.85081 22 10 H 1S -0.00636 0.86534 23 11 C 1S -0.00851 0.00904 1.11902 24 1PX 0.05387 0.00548 0.01101 1.02282 25 1PY 0.00725 0.01367 -0.05839 -0.00966 1.02278 26 1PZ -0.01924 -0.00215 -0.00610 0.03902 0.00806 27 12 H 1S 0.00584 -0.00197 0.55474 0.38293 -0.39942 28 13 H 1S 0.00252 -0.00233 0.55448 -0.14503 -0.39613 29 14 C 1S 0.00530 -0.00499 0.30557 -0.07313 0.49444 30 1PX -0.02222 0.00256 -0.07485 0.66179 0.04940 31 1PY -0.00131 0.00105 -0.49420 -0.05412 -0.64642 32 1PZ 0.01232 -0.00024 0.03007 -0.22466 -0.01992 33 15 H 1S 0.00106 0.00619 -0.00745 0.01683 -0.01206 34 16 H 1S 0.00609 0.00680 -0.00971 0.01901 -0.01502 26 27 28 29 30 26 1PZ 1.11572 27 12 H 1S 0.59521 0.86256 28 13 H 1S -0.69517 -0.01059 0.85614 29 14 C 1S 0.03039 -0.00971 -0.00745 1.11901 30 1PX -0.22461 0.01903 0.01685 0.01123 1.02287 31 1PY 0.02029 0.01497 0.01201 0.05835 0.00966 32 1PZ 0.19342 -0.01894 0.00266 -0.00606 0.03898 33 15 H 1S 0.00264 0.07691 -0.02616 0.55445 -0.14335 34 16 H 1S -0.01896 -0.02606 0.07692 0.55471 0.38450 31 32 33 34 31 1PY 1.02271 32 1PZ -0.00826 1.11572 33 15 H 1S 0.39701 -0.69503 0.85614 34 16 H 1S 0.39764 0.59540 -0.01060 0.86255 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.00000 0.98526 3 1PY 0.00000 0.00000 1.08812 4 1PZ 0.00000 0.00000 0.00000 1.07117 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86533 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85079 7 4 C 1S 0.00000 1.10057 8 1PX 0.00000 0.00000 1.00964 9 1PY 0.00000 0.00000 0.00000 0.99295 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.05066 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86251 12 6 C 1S 0.00000 1.10058 13 1PX 0.00000 0.00000 1.00947 14 1PY 0.00000 0.00000 0.00000 0.99318 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05074 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86250 17 8 C 1S 0.00000 1.12397 18 1PX 0.00000 0.00000 0.98512 19 1PY 0.00000 0.00000 0.00000 1.08811 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07115 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85081 22 10 H 1S 0.00000 0.86534 23 11 C 1S 0.00000 0.00000 1.11902 24 1PX 0.00000 0.00000 0.00000 1.02282 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02278 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11572 27 12 H 1S 0.00000 0.86256 28 13 H 1S 0.00000 0.00000 0.85614 29 14 C 1S 0.00000 0.00000 0.00000 1.11901 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02287 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02271 32 1PZ 0.00000 1.11572 33 15 H 1S 0.00000 0.00000 0.85614 34 16 H 1S 0.00000 0.00000 0.00000 0.86255 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98526 3 1PY 1.08812 4 1PZ 1.07117 5 2 H 1S 0.86533 6 3 H 1S 0.85079 7 4 C 1S 1.10057 8 1PX 1.00964 9 1PY 0.99295 10 1PZ 1.05066 11 5 H 1S 0.86251 12 6 C 1S 1.10058 13 1PX 1.00947 14 1PY 0.99318 15 1PZ 1.05074 16 7 H 1S 0.86250 17 8 C 1S 1.12397 18 1PX 0.98512 19 1PY 1.08811 20 1PZ 1.07115 21 9 H 1S 0.85081 22 10 H 1S 0.86534 23 11 C 1S 1.11902 24 1PX 1.02282 25 1PY 1.02278 26 1PZ 1.11572 27 12 H 1S 0.86256 28 13 H 1S 0.85614 29 14 C 1S 1.11901 30 1PX 1.02287 31 1PY 1.02271 32 1PZ 1.11572 33 15 H 1S 0.85614 34 16 H 1S 0.86255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268513 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865334 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.850792 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153821 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862509 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153977 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862497 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268362 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850805 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865345 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280338 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862556 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856142 0.000000 0.000000 0.000000 14 C 0.000000 4.280316 0.000000 0.000000 15 H 0.000000 0.000000 0.856142 0.000000 16 H 0.000000 0.000000 0.000000 0.862551 Mulliken charges: 1 1 C -0.268513 2 H 0.134666 3 H 0.149208 4 C -0.153821 5 H 0.137491 6 C -0.153977 7 H 0.137503 8 C -0.268362 9 H 0.149195 10 H 0.134655 11 C -0.280338 12 H 0.137444 13 H 0.143858 14 C -0.280316 15 H 0.143858 16 H 0.137449 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015361 4 C -0.016329 6 C -0.016474 8 C 0.015488 11 C 0.000963 14 C 0.000991 APT charges: 1 1 C -0.219863 2 H 0.154929 3 H 0.122244 4 C -0.194151 5 H 0.154242 6 C -0.194625 7 H 0.154280 8 C -0.219520 9 H 0.122219 10 H 0.154935 11 C -0.303767 12 H 0.150685 13 H 0.135720 14 C -0.303832 15 H 0.135733 16 H 0.150697 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057309 4 C -0.039909 6 C -0.040346 8 C 0.057634 11 C -0.017362 14 C -0.017403 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5314 Y= -0.0005 Z= 0.1480 Tot= 0.5516 N-N= 1.440457492167D+02 E-N=-2.461416277535D+02 KE=-2.102700317865D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057634 -1.075185 2 O -0.952648 -0.971418 3 O -0.926240 -0.941282 4 O -0.805953 -0.818311 5 O -0.751847 -0.777574 6 O -0.656499 -0.680204 7 O -0.619256 -0.613083 8 O -0.588251 -0.586484 9 O -0.530471 -0.499577 10 O -0.512332 -0.489799 11 O -0.501767 -0.505175 12 O -0.462277 -0.453809 13 O -0.461057 -0.480593 14 O -0.440216 -0.447712 15 O -0.429252 -0.457711 16 O -0.327559 -0.360865 17 O -0.325315 -0.354719 18 V 0.017320 -0.260070 19 V 0.030666 -0.254564 20 V 0.098257 -0.218330 21 V 0.184939 -0.168057 22 V 0.193661 -0.188127 23 V 0.209695 -0.151704 24 V 0.210102 -0.237060 25 V 0.216294 -0.211596 26 V 0.218223 -0.178877 27 V 0.224913 -0.243693 28 V 0.229017 -0.244551 29 V 0.234956 -0.245875 30 V 0.238245 -0.189040 31 V 0.239729 -0.207077 32 V 0.244457 -0.201741 33 V 0.244619 -0.228603 34 V 0.249275 -0.209636 Total kinetic energy from orbitals=-2.102700317865D+01 Exact polarizability: 62.758 0.010 67.162 6.715 -0.016 33.559 Approx polarizability: 52.475 0.012 60.156 7.643 -0.016 24.971 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 --- -948.7022 -1.9073 -0.1183 -0.0064 1.5425 2.7074 Low frequencies --- 6.4988 145.1491 200.5173 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5152719 4.9021052 3.6312141 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 -- -948.7022 145.1490 200.5172 Red. masses -- 6.8304 2.0455 4.7251 Frc consts -- 3.6220 0.0254 0.1119 IR Inten -- 15.7673 0.5787 2.1946 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.09 -0.09 0.07 0.05 0.05 0.24 0.14 -0.10 2 1 0.10 0.06 -0.07 0.06 0.04 0.14 0.26 0.14 -0.10 3 1 -0.25 -0.07 0.17 0.10 0.12 0.02 0.03 0.10 -0.01 4 6 -0.03 0.11 -0.04 0.01 -0.02 0.05 0.12 0.08 -0.06 5 1 -0.10 -0.05 0.13 0.00 -0.08 0.10 0.22 0.04 -0.12 6 6 -0.03 -0.11 -0.04 -0.01 -0.02 -0.05 -0.12 0.08 0.06 7 1 -0.10 0.05 0.13 0.00 -0.08 -0.10 -0.22 0.04 0.12 8 6 0.33 -0.09 -0.09 -0.07 0.05 -0.05 -0.24 0.15 0.11 9 1 -0.25 0.07 0.17 -0.10 0.12 -0.02 -0.03 0.10 0.01 10 1 0.10 -0.06 -0.07 -0.06 0.04 -0.14 -0.26 0.14 0.10 11 6 -0.31 -0.14 0.12 -0.07 -0.04 -0.16 -0.02 -0.21 0.09 12 1 0.19 0.05 -0.08 -0.02 -0.28 -0.37 0.09 -0.09 0.12 13 1 0.19 0.05 -0.08 -0.20 0.21 -0.29 0.17 -0.30 0.09 14 6 -0.31 0.14 0.12 0.07 -0.04 0.16 0.01 -0.21 -0.09 15 1 0.19 -0.05 -0.08 0.20 0.21 0.30 -0.17 -0.30 -0.09 16 1 0.19 -0.05 -0.08 0.02 -0.28 0.37 -0.09 -0.09 -0.12 4 5 6 A A A Frequencies -- 272.2947 354.9814 406.8904 Red. masses -- 2.6559 2.7491 2.0292 Frc consts -- 0.1160 0.2041 0.1979 IR Inten -- 0.4127 0.6337 1.2575 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.16 0.02 0.22 0.01 0.05 0.01 -0.06 2 1 -0.03 0.06 0.35 0.09 0.21 0.26 -0.06 0.00 -0.09 3 1 -0.12 0.22 0.14 0.02 0.47 -0.07 0.28 -0.02 -0.13 4 6 0.14 0.00 -0.09 -0.13 0.00 -0.04 -0.11 0.03 0.12 5 1 0.33 -0.04 -0.21 -0.19 -0.10 0.10 -0.39 -0.01 0.36 6 6 0.14 0.00 -0.09 -0.13 0.00 -0.04 0.11 0.03 -0.12 7 1 0.33 0.04 -0.21 -0.19 0.11 0.10 0.39 -0.01 -0.36 8 6 -0.03 -0.07 0.16 0.02 -0.22 0.01 -0.05 0.01 0.06 9 1 -0.13 -0.22 0.14 0.02 -0.47 -0.07 -0.29 -0.02 0.13 10 1 -0.03 -0.06 0.35 0.09 -0.21 0.26 0.06 0.00 0.09 11 6 -0.10 0.00 -0.07 0.11 0.00 0.00 0.11 -0.03 -0.02 12 1 -0.03 -0.01 -0.13 0.09 -0.01 0.01 0.17 0.03 -0.01 13 1 -0.20 0.00 -0.06 0.09 -0.01 0.01 0.18 -0.06 -0.01 14 6 -0.10 0.00 -0.07 0.11 0.00 0.00 -0.11 -0.03 0.02 15 1 -0.20 0.00 -0.06 0.09 0.01 0.01 -0.18 -0.06 0.01 16 1 -0.03 0.01 -0.13 0.09 0.01 0.01 -0.17 0.03 0.01 7 8 9 A A A Frequencies -- 467.5223 592.3825 661.9870 Red. masses -- 3.6317 2.3562 1.0869 Frc consts -- 0.4677 0.4872 0.2806 IR Inten -- 3.5617 3.2360 5.9948 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 0.08 0.03 -0.09 0.07 0.01 0.01 0.01 2 1 -0.09 0.02 0.17 -0.14 -0.08 -0.30 0.02 0.01 0.02 3 1 -0.01 0.13 0.00 0.10 -0.48 0.17 -0.02 0.02 0.02 4 6 0.08 0.04 -0.07 0.12 0.13 0.13 0.00 0.00 0.02 5 1 0.25 0.07 -0.22 0.22 0.04 0.08 0.03 0.00 -0.01 6 6 -0.08 0.04 0.07 -0.12 0.13 -0.13 0.00 0.00 0.02 7 1 -0.25 0.07 0.22 -0.22 0.05 -0.08 0.03 0.00 -0.01 8 6 0.09 0.02 -0.08 -0.03 -0.09 -0.07 0.01 -0.01 0.01 9 1 0.01 0.13 0.00 -0.10 -0.48 -0.17 -0.02 -0.02 0.02 10 1 0.09 0.02 -0.17 0.14 -0.08 0.30 0.02 -0.01 0.02 11 6 0.27 -0.07 -0.11 -0.01 0.00 0.00 -0.02 0.00 -0.05 12 1 0.30 -0.06 -0.14 0.00 0.00 -0.01 -0.41 0.08 0.29 13 1 0.29 -0.05 -0.11 -0.04 0.01 0.00 0.47 -0.08 -0.08 14 6 -0.27 -0.07 0.11 0.01 0.00 0.00 -0.02 0.00 -0.05 15 1 -0.29 -0.05 0.11 0.04 0.01 0.00 0.47 0.07 -0.08 16 1 -0.30 -0.06 0.14 0.00 0.00 0.01 -0.41 -0.08 0.29 10 11 12 A A A Frequencies -- 712.9048 796.7648 863.1630 Red. masses -- 1.1619 1.2235 1.0314 Frc consts -- 0.3479 0.4576 0.4527 IR Inten -- 23.7700 0.0024 9.0501 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.02 -0.02 0.03 0.03 0.00 0.00 0.00 2 1 -0.32 -0.10 0.31 0.40 0.11 -0.33 0.00 0.00 0.00 3 1 0.29 0.16 -0.18 -0.36 -0.14 0.20 0.02 -0.01 -0.01 4 6 0.05 -0.01 -0.03 -0.07 -0.02 0.03 -0.01 0.00 0.00 5 1 -0.28 -0.02 0.24 0.05 -0.01 -0.06 0.03 0.00 -0.03 6 6 0.05 0.01 -0.03 0.07 -0.02 -0.03 -0.01 0.00 0.00 7 1 -0.28 0.03 0.24 -0.05 -0.01 0.06 0.03 0.00 -0.03 8 6 0.01 0.04 -0.02 0.02 0.03 -0.03 0.00 0.00 0.00 9 1 0.29 -0.16 -0.18 0.36 -0.14 -0.20 0.02 0.01 -0.01 10 1 -0.32 0.10 0.31 -0.40 0.11 0.33 0.00 0.00 0.00 11 6 -0.03 0.00 0.02 0.02 -0.01 -0.01 -0.01 0.00 -0.03 12 1 -0.04 0.01 0.04 0.06 -0.02 -0.04 0.22 0.42 0.16 13 1 0.01 -0.02 0.02 0.03 0.02 -0.03 -0.05 -0.42 0.26 14 6 -0.03 0.00 0.02 -0.02 -0.01 0.01 -0.01 0.00 -0.03 15 1 0.01 0.02 0.02 -0.03 0.02 0.03 -0.04 0.42 0.26 16 1 -0.04 -0.01 0.04 -0.06 -0.02 0.04 0.21 -0.42 0.16 13 14 15 A A A Frequencies -- 897.9549 924.1924 927.0385 Red. masses -- 1.2697 1.1337 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.8784 26.8045 0.8802 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 2 1 0.32 0.02 0.06 0.45 0.03 -0.02 -0.01 0.00 -0.02 3 1 0.27 0.26 -0.21 -0.27 0.11 0.05 0.04 -0.01 -0.02 4 6 -0.01 -0.04 0.04 0.04 -0.02 -0.04 -0.01 0.00 -0.01 5 1 0.20 0.06 -0.19 -0.34 -0.02 0.27 0.00 0.02 -0.03 6 6 -0.01 0.04 0.04 0.04 0.02 -0.04 0.01 0.00 0.01 7 1 0.20 -0.06 -0.19 -0.34 0.02 0.27 0.00 0.02 0.03 8 6 0.03 0.01 -0.05 -0.01 0.04 0.01 0.00 0.00 0.00 9 1 0.27 -0.26 -0.21 -0.27 -0.11 0.05 -0.05 -0.01 0.02 10 1 0.32 -0.02 0.06 0.45 -0.03 -0.03 0.01 0.00 0.02 11 6 -0.05 0.04 0.03 0.00 0.01 -0.01 0.01 0.00 0.05 12 1 -0.21 -0.03 0.10 -0.07 0.02 0.05 0.45 0.02 -0.25 13 1 -0.24 0.01 0.07 -0.09 -0.02 0.03 -0.46 -0.02 0.13 14 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 -0.01 0.00 -0.05 15 1 -0.23 -0.01 0.07 -0.10 0.02 0.03 0.46 -0.02 -0.13 16 1 -0.21 0.03 0.10 -0.07 -0.02 0.05 -0.45 0.03 0.25 16 17 18 A A A Frequencies -- 954.6799 973.5429 1035.5966 Red. masses -- 1.3243 1.4213 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4646 2.0761 0.7632 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.10 -0.03 0.02 0.02 -0.02 -0.03 0.03 0.02 2 1 0.04 -0.11 0.42 -0.17 -0.01 0.05 0.19 0.07 -0.27 3 1 -0.31 0.23 -0.01 0.20 0.00 -0.07 0.39 0.02 -0.12 4 6 -0.04 -0.02 0.03 -0.10 -0.02 0.08 0.01 -0.02 -0.02 5 1 0.10 0.11 -0.17 0.48 0.03 -0.42 0.03 -0.07 0.00 6 6 -0.04 0.02 0.03 0.10 -0.02 -0.08 -0.01 -0.02 0.02 7 1 0.10 -0.11 -0.17 -0.48 0.04 0.42 -0.03 -0.07 0.00 8 6 0.01 0.10 -0.03 -0.02 0.02 0.02 0.03 0.03 -0.02 9 1 -0.31 -0.23 -0.01 -0.20 0.00 0.07 -0.39 0.02 0.12 10 1 0.04 0.11 0.42 0.17 -0.01 -0.05 -0.19 0.08 0.27 11 6 0.02 -0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 -0.02 12 1 0.21 0.02 -0.10 0.00 0.02 0.01 -0.28 -0.05 0.16 13 1 0.21 0.02 -0.07 0.04 -0.01 0.00 -0.29 -0.10 0.10 14 6 0.02 0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 0.02 15 1 0.20 -0.02 -0.07 -0.04 -0.01 0.00 0.29 -0.10 -0.10 16 1 0.21 -0.02 -0.10 0.00 0.02 -0.01 0.28 -0.05 -0.16 19 20 21 A A A Frequencies -- 1047.8204 1092.2559 1092.6723 Red. masses -- 1.4828 1.2189 1.3250 Frc consts -- 0.9592 0.8568 0.9320 IR Inten -- 10.1518 105.8925 7.5756 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.10 -0.04 0.07 0.02 -0.05 0.05 0.03 -0.02 2 1 0.39 -0.05 0.28 -0.32 -0.04 0.17 -0.25 -0.02 0.06 3 1 -0.15 0.31 -0.10 -0.39 -0.08 0.14 -0.24 -0.12 0.12 4 6 0.01 0.06 0.07 0.00 0.01 0.03 -0.01 -0.02 0.00 5 1 0.04 0.20 -0.06 0.00 0.04 0.00 0.00 -0.09 0.04 6 6 -0.01 0.06 -0.07 0.01 -0.02 0.02 0.01 -0.01 -0.01 7 1 -0.04 0.20 0.06 0.00 -0.07 -0.01 0.00 -0.06 -0.03 8 6 -0.01 -0.10 0.04 0.04 -0.01 -0.04 -0.07 0.04 0.05 9 1 0.15 0.31 0.10 -0.25 0.02 0.08 0.39 -0.14 -0.17 10 1 -0.39 -0.05 -0.28 -0.18 0.03 0.13 0.37 -0.04 -0.13 11 6 0.03 0.00 -0.01 0.06 0.01 -0.02 0.07 0.01 -0.01 12 1 -0.13 -0.01 0.08 -0.35 -0.09 0.18 -0.18 -0.07 0.09 13 1 -0.20 -0.04 0.05 -0.43 -0.08 0.12 -0.25 0.01 0.04 14 6 -0.03 0.00 0.01 0.03 -0.01 -0.02 -0.09 0.01 0.02 15 1 0.20 -0.04 -0.05 -0.28 0.08 0.09 0.42 -0.03 -0.09 16 1 0.13 -0.02 -0.08 -0.24 0.05 0.13 0.33 -0.11 -0.17 22 23 24 A A A Frequencies -- 1132.4233 1176.4033 1247.8659 Red. masses -- 1.4926 1.2996 1.1549 Frc consts -- 1.1278 1.0597 1.0596 IR Inten -- 0.3249 3.2331 0.8761 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.03 0.04 -0.02 0.05 0.00 0.05 2 1 0.03 0.00 -0.02 -0.04 0.06 -0.14 0.03 -0.01 0.08 3 1 0.07 0.04 -0.04 -0.04 0.17 -0.05 0.12 -0.20 0.10 4 6 0.00 0.00 0.00 0.06 0.07 0.04 -0.01 -0.03 -0.02 5 1 0.01 0.01 -0.01 -0.20 0.60 -0.13 -0.26 0.55 -0.21 6 6 0.00 0.00 0.00 0.06 -0.07 0.04 0.01 -0.03 0.02 7 1 -0.01 0.01 0.01 -0.20 -0.60 -0.13 0.26 0.55 0.21 8 6 0.01 0.00 0.00 -0.04 -0.04 -0.02 -0.05 0.00 -0.05 9 1 -0.07 0.04 0.04 -0.04 -0.17 -0.05 -0.12 -0.20 -0.10 10 1 -0.03 0.00 0.02 -0.04 -0.06 -0.14 -0.03 -0.01 -0.08 11 6 0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 12 1 -0.14 -0.46 -0.12 0.05 0.01 -0.03 -0.04 0.00 0.03 13 1 0.03 0.44 -0.17 0.04 0.00 -0.01 -0.01 0.01 -0.01 14 6 -0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 15 1 -0.03 0.44 0.17 0.04 0.00 -0.01 0.01 0.01 0.01 16 1 0.14 -0.46 0.12 0.05 -0.01 -0.03 0.04 0.00 -0.03 25 26 27 A A A Frequencies -- 1298.0589 1306.1205 1324.1581 Red. masses -- 1.1636 1.0428 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1822 0.3225 23.8641 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 2 1 -0.16 0.02 -0.30 -0.04 0.00 0.02 0.01 0.00 0.02 3 1 -0.19 0.42 -0.12 -0.04 -0.02 0.01 -0.01 -0.02 0.01 4 6 0.04 0.04 0.05 0.01 0.00 0.01 0.00 0.00 0.00 5 1 0.18 -0.30 0.16 0.00 -0.01 0.01 0.00 0.01 0.00 6 6 0.04 -0.04 0.05 0.01 0.00 0.01 0.00 0.00 0.00 7 1 0.19 0.30 0.16 0.00 0.01 0.01 0.00 0.01 0.00 8 6 -0.02 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 9 1 -0.19 -0.42 -0.12 -0.04 0.02 0.01 0.01 -0.02 -0.01 10 1 -0.16 -0.01 -0.30 -0.04 0.00 0.02 -0.01 0.00 -0.02 11 6 -0.01 0.00 0.00 0.00 0.04 0.00 -0.01 0.07 0.00 12 1 0.03 0.00 -0.02 0.08 0.43 0.23 -0.07 -0.39 -0.29 13 1 0.02 -0.01 0.00 -0.11 0.44 -0.22 0.15 -0.41 0.26 14 6 -0.01 0.00 0.00 0.00 -0.04 0.00 0.01 0.07 0.00 15 1 0.02 0.01 0.00 -0.11 -0.44 -0.22 -0.15 -0.41 -0.26 16 1 0.03 0.00 -0.02 0.08 -0.43 0.23 0.07 -0.39 0.28 28 29 30 A A A Frequencies -- 1328.2115 1388.6443 1443.8490 Red. masses -- 1.1036 2.1680 3.8988 Frc consts -- 1.1470 2.4632 4.7888 IR Inten -- 9.6886 15.5519 1.3744 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.03 -0.10 0.07 -0.12 0.03 0.08 -0.06 2 1 -0.26 0.00 -0.42 0.25 0.06 0.41 -0.24 0.02 -0.05 3 1 -0.15 0.44 -0.09 0.01 -0.32 0.01 -0.25 -0.08 0.09 4 6 0.02 -0.03 0.03 0.07 0.12 0.06 0.05 -0.21 0.04 5 1 -0.05 0.17 -0.05 0.15 -0.18 0.18 -0.09 0.03 0.01 6 6 -0.02 -0.03 -0.03 0.07 -0.12 0.06 0.05 0.21 0.04 7 1 0.06 0.17 0.05 0.15 0.18 0.18 -0.09 -0.03 0.01 8 6 -0.03 -0.02 -0.03 -0.10 -0.07 -0.12 0.03 -0.08 -0.06 9 1 0.15 0.44 0.09 0.01 0.32 0.01 -0.25 0.08 0.09 10 1 0.26 -0.01 0.42 0.25 -0.06 0.41 -0.24 -0.02 -0.05 11 6 0.00 0.00 0.00 -0.02 0.04 0.01 -0.07 0.26 0.03 12 1 0.00 0.00 -0.01 0.05 -0.02 -0.08 0.14 -0.04 -0.31 13 1 0.00 -0.02 0.01 0.08 -0.03 0.02 0.30 -0.06 0.12 14 6 0.00 0.00 0.00 -0.02 -0.04 0.01 -0.07 -0.25 0.03 15 1 0.00 -0.02 -0.01 0.08 0.03 0.02 0.30 0.05 0.12 16 1 0.00 0.00 0.01 0.05 0.02 -0.08 0.14 0.04 -0.31 31 32 33 A A A Frequencies -- 1605.7938 1609.7429 2704.6845 Red. masses -- 8.9505 7.0489 1.0872 Frc consts -- 13.5980 10.7618 4.6859 IR Inten -- 1.6020 0.1668 0.7350 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.14 0.13 0.20 -0.19 0.20 0.00 0.01 0.01 2 1 0.05 -0.09 0.05 -0.02 -0.16 -0.09 0.01 -0.08 0.00 3 1 0.11 0.13 0.01 0.09 0.16 0.09 -0.05 -0.05 -0.13 4 6 -0.14 0.35 -0.12 -0.25 0.21 -0.24 0.00 0.00 0.00 5 1 0.01 0.03 -0.07 0.08 -0.37 0.00 0.02 0.02 0.03 6 6 -0.15 -0.35 -0.13 0.25 0.20 0.23 0.00 0.00 0.00 7 1 0.01 -0.02 -0.07 -0.08 -0.37 0.00 -0.02 0.02 -0.03 8 6 0.12 0.15 0.13 -0.20 -0.18 -0.20 0.00 0.01 -0.01 9 1 0.12 -0.14 0.02 -0.09 0.16 -0.09 0.05 -0.05 0.14 10 1 0.05 0.10 0.04 0.02 -0.16 0.09 -0.01 -0.08 0.00 11 6 0.01 0.39 0.00 0.01 0.01 -0.01 -0.02 0.00 -0.05 12 1 -0.11 0.00 -0.18 -0.06 -0.03 0.02 0.24 -0.27 0.33 13 1 0.08 0.00 0.19 0.00 -0.02 0.02 0.06 0.26 0.39 14 6 0.01 -0.39 -0.01 -0.01 0.01 0.01 0.02 0.00 0.05 15 1 0.08 0.00 0.19 0.00 -0.02 -0.01 -0.06 0.26 -0.39 16 1 -0.11 0.01 -0.18 0.05 -0.03 -0.02 -0.24 -0.27 -0.33 34 35 36 A A A Frequencies -- 2708.7747 2711.7900 2735.8047 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7093 4.7170 4.8808 IR Inten -- 26.3681 10.0434 86.9461 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.04 -0.01 -0.04 -0.04 0.00 0.00 0.00 2 1 -0.05 0.35 0.01 -0.05 0.37 0.01 0.01 -0.06 0.00 3 1 0.18 0.16 0.52 0.17 0.16 0.49 -0.01 -0.01 -0.03 4 6 0.01 0.00 0.01 0.01 0.01 0.01 0.00 0.00 0.00 5 1 -0.09 -0.08 -0.11 -0.11 -0.10 -0.14 0.02 0.02 0.02 6 6 0.01 0.00 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 7 1 -0.09 0.08 -0.11 0.11 -0.10 0.14 0.02 -0.02 0.02 8 6 -0.01 0.04 -0.04 0.01 -0.04 0.04 0.00 0.00 0.00 9 1 0.18 -0.16 0.53 -0.16 0.16 -0.48 -0.01 0.01 -0.03 10 1 -0.05 -0.36 0.01 0.05 0.37 -0.01 0.01 0.06 0.00 11 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 0.06 12 1 -0.03 0.04 -0.04 0.06 -0.07 0.08 -0.24 0.29 -0.34 13 1 0.00 -0.02 -0.02 0.01 0.07 0.10 -0.06 -0.27 -0.39 14 6 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.06 15 1 0.00 0.01 -0.02 -0.01 0.07 -0.10 -0.06 0.27 -0.39 16 1 -0.03 -0.03 -0.04 -0.06 -0.07 -0.09 -0.24 -0.29 -0.34 37 38 39 A A A Frequencies -- 2752.0565 2758.4303 2762.6119 Red. masses -- 1.0730 1.0530 1.0516 Frc consts -- 4.7881 4.7206 4.7289 IR Inten -- 65.9648 91.0098 28.0255 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.00 0.02 0.00 0.01 -0.03 0.02 2 1 -0.02 0.16 0.01 0.03 -0.28 -0.03 -0.06 0.50 0.05 3 1 0.04 0.03 0.11 0.02 0.03 0.07 -0.10 -0.13 -0.32 4 6 -0.03 -0.03 -0.03 0.01 0.01 0.02 0.00 0.00 0.00 5 1 0.37 0.32 0.47 -0.16 -0.14 -0.20 -0.01 -0.01 -0.01 6 6 0.03 -0.03 0.03 0.01 -0.01 0.02 0.00 0.00 0.00 7 1 -0.37 0.32 -0.47 -0.16 0.14 -0.20 0.02 -0.02 0.03 8 6 0.00 -0.02 0.01 0.00 -0.02 0.00 -0.01 -0.03 -0.02 9 1 -0.04 0.03 -0.11 0.02 -0.04 0.07 0.11 -0.13 0.32 10 1 0.02 0.16 -0.01 0.04 0.28 -0.03 0.06 0.50 -0.05 11 6 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.01 0.02 0.00 12 1 -0.01 0.01 -0.02 -0.19 0.19 -0.28 0.11 -0.12 0.16 13 1 0.01 0.02 0.04 0.07 0.21 0.35 -0.04 -0.13 -0.21 14 6 0.00 0.00 0.00 0.01 0.03 -0.01 0.01 0.02 0.00 15 1 -0.01 0.02 -0.04 0.07 -0.21 0.36 0.04 -0.13 0.21 16 1 0.01 0.01 0.02 -0.19 -0.20 -0.28 -0.11 -0.12 -0.16 40 41 42 A A A Frequencies -- 2763.7392 2771.6918 2774.1415 Red. masses -- 1.0705 1.0499 1.0525 Frc consts -- 4.8178 4.7522 4.7722 IR Inten -- 117.6533 25.0149 140.9922 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 0.01 -0.03 0.02 -0.01 0.01 -0.01 2 1 0.01 -0.11 -0.02 -0.06 0.51 0.05 0.03 -0.27 -0.03 3 1 0.07 0.07 0.21 -0.09 -0.12 -0.29 0.06 0.07 0.19 4 6 -0.03 -0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.34 0.29 0.42 0.04 0.03 0.04 0.04 0.03 0.05 6 6 -0.03 0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.33 -0.29 0.42 0.03 -0.03 0.04 -0.04 0.03 -0.05 8 6 -0.01 0.00 -0.02 0.01 0.03 0.02 0.01 0.01 0.01 9 1 0.07 -0.07 0.19 -0.09 0.12 -0.29 -0.06 0.07 -0.18 10 1 0.01 0.09 -0.01 -0.06 -0.51 0.05 -0.03 -0.25 0.03 11 6 0.00 -0.01 -0.01 0.01 -0.02 0.00 -0.01 0.04 0.00 12 1 -0.07 0.08 -0.11 -0.12 0.12 -0.17 0.21 -0.22 0.31 13 1 0.03 0.10 0.17 0.03 0.11 0.19 -0.07 -0.22 -0.37 14 6 0.00 0.01 0.00 0.01 0.02 0.00 0.01 0.04 0.00 15 1 0.03 -0.10 0.16 0.04 -0.12 0.20 0.07 -0.22 0.37 16 1 -0.07 -0.07 -0.11 -0.13 -0.13 -0.18 -0.21 -0.22 -0.30 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.29795 466.77057 734.96456 X 0.99964 0.00081 0.02686 Y -0.00081 1.00000 -0.00006 Z -0.02686 0.00004 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21110 0.18556 0.11785 Rotational constants (GHZ): 4.39861 3.86644 2.45555 1 imaginary frequencies ignored. Zero-point vibrational energy 339292.7 (Joules/Mol) 81.09290 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.84 288.50 391.77 510.74 585.42 (Kelvin) 672.66 852.31 952.45 1025.71 1146.37 1241.90 1291.96 1329.71 1333.80 1373.57 1400.71 1489.99 1507.58 1571.51 1572.11 1629.30 1692.58 1795.40 1867.61 1879.21 1905.17 1911.00 1997.95 2077.37 2310.38 2316.06 3891.43 3897.32 3901.66 3936.21 3959.59 3968.76 3974.78 3976.40 3987.84 3991.37 Zero-point correction= 0.129230 (Hartree/Particle) Thermal correction to Energy= 0.135648 Thermal correction to Enthalpy= 0.136592 Thermal correction to Gibbs Free Energy= 0.099765 Sum of electronic and zero-point Energies= 0.242090 Sum of electronic and thermal Energies= 0.248508 Sum of electronic and thermal Enthalpies= 0.249452 Sum of electronic and thermal Free Energies= 0.212626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.120 24.777 77.508 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.343 18.815 11.933 Vibration 1 0.617 1.908 2.735 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 0.129175D-45 -45.888820 -105.662914 Total V=0 0.356957D+14 13.552616 31.206051 Vib (Bot) 0.329080D-58 -58.482699 -134.661390 Vib (Bot) 1 0.139890D+01 0.145786 0.335684 Vib (Bot) 2 0.994208D+00 -0.002523 -0.005809 Vib (Bot) 3 0.708918D+00 -0.149404 -0.344015 Vib (Bot) 4 0.518056D+00 -0.285623 -0.657672 Vib (Bot) 5 0.435825D+00 -0.360688 -0.830515 Vib (Bot) 6 0.361535D+00 -0.441849 -1.017395 Vib (Bot) 7 0.254039D+00 -0.595099 -1.370266 Vib (V=0) 0.909363D+01 0.958737 2.207574 Vib (V=0) 1 0.198557D+01 0.297885 0.685905 Vib (V=0) 2 0.161286D+01 0.207596 0.478007 Vib (V=0) 3 0.136751D+01 0.135929 0.312988 Vib (V=0) 4 0.121999D+01 0.086355 0.198841 Vib (V=0) 5 0.116328D+01 0.065685 0.151245 Vib (V=0) 6 0.111702D+01 0.048059 0.110660 Vib (V=0) 7 0.106084D+01 0.025648 0.059056 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134302D+06 5.128081 11.807843 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015437 -0.000018248 -0.000007963 2 1 -0.000007980 -0.000000513 -0.000006686 3 1 0.000006759 -0.000009292 0.000015910 4 6 -0.000002105 -0.000059045 -0.000003644 5 1 -0.000003196 -0.000002805 -0.000000689 6 6 -0.000007920 0.000054162 0.000005991 7 1 0.000004110 0.000003673 0.000004583 8 6 0.000047247 0.000022571 -0.000013589 9 1 -0.000010996 0.000001618 0.000003723 10 1 -0.000010926 0.000001706 0.000004086 11 6 -0.000001101 -0.000046808 0.000007819 12 1 -0.000013743 0.000008499 -0.000000039 13 1 0.000004752 -0.000005869 -0.000001193 14 6 -0.000011186 0.000040893 -0.000000516 15 1 -0.000002150 0.000008796 0.000000739 16 1 -0.000007002 0.000000663 -0.000008534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059045 RMS 0.000017977 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000079290 RMS 0.000012055 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.10196 0.00172 0.00750 0.00994 0.01027 Eigenvalues --- 0.01718 0.01915 0.02329 0.02699 0.02798 Eigenvalues --- 0.03030 0.03066 0.03218 0.04148 0.04156 Eigenvalues --- 0.04302 0.04757 0.04799 0.05105 0.06052 Eigenvalues --- 0.06090 0.06241 0.07165 0.08994 0.10733 Eigenvalues --- 0.11016 0.12588 0.13262 0.25791 0.25891 Eigenvalues --- 0.25937 0.26064 0.26620 0.27253 0.27335 Eigenvalues --- 0.27570 0.27905 0.28108 0.40478 0.56162 Eigenvalues --- 0.56696 0.64372 Eigenvectors required to have negative eigenvalues: R11 R4 R14 R6 D39 1 -0.59273 -0.59253 0.16023 -0.15739 -0.15623 D43 D20 D4 R8 R3 1 0.15618 -0.13978 0.13974 0.13643 0.13634 Angle between quadratic step and forces= 70.17 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029177 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 R2 2.05133 0.00002 0.00000 0.00008 0.00008 2.05141 R3 2.60733 -0.00001 0.00000 0.00005 0.00005 2.60738 R4 3.99688 0.00000 0.00000 -0.00062 -0.00062 3.99626 R5 2.05919 0.00000 0.00000 -0.00002 -0.00002 2.05918 R6 2.66675 -0.00008 0.00000 -0.00014 -0.00014 2.66661 R7 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R8 2.60742 -0.00002 0.00000 -0.00004 -0.00004 2.60738 R9 2.05138 0.00001 0.00000 0.00003 0.00003 2.05141 R10 2.04456 0.00000 0.00000 -0.00002 -0.00002 2.04454 R11 3.99561 0.00002 0.00000 0.00066 0.00066 3.99626 R12 2.04614 0.00001 0.00000 0.00005 0.00005 2.04619 R13 2.04716 0.00000 0.00000 0.00004 0.00004 2.04720 R14 2.61121 -0.00005 0.00000 -0.00007 -0.00007 2.61114 R15 2.04721 -0.00001 0.00000 -0.00002 -0.00002 2.04720 R16 2.04623 0.00000 0.00000 -0.00004 -0.00004 2.04619 A1 1.97856 0.00000 0.00000 0.00006 0.00006 1.97862 A2 2.11112 0.00000 0.00000 0.00001 0.00001 2.11113 A3 1.78170 -0.00002 0.00000 -0.00036 -0.00036 1.78134 A4 2.12536 0.00000 0.00000 -0.00016 -0.00016 2.12521 A5 1.52495 0.00001 0.00000 0.00042 0.00042 1.52537 A6 1.74383 0.00001 0.00000 0.00018 0.00018 1.74401 A7 2.09682 0.00001 0.00000 0.00004 0.00004 2.09686 A8 2.10696 -0.00001 0.00000 -0.00012 -0.00012 2.10684 A9 2.06537 0.00000 0.00000 0.00008 0.00008 2.06545 A10 2.06539 0.00000 0.00000 0.00006 0.00006 2.06545 A11 2.10693 -0.00001 0.00000 -0.00009 -0.00009 2.10684 A12 2.09681 0.00001 0.00000 0.00005 0.00005 2.09686 A13 2.12511 0.00001 0.00000 0.00009 0.00009 2.12521 A14 2.11098 0.00000 0.00000 0.00015 0.00015 2.11113 A15 1.74405 0.00002 0.00000 -0.00004 -0.00004 1.74401 A16 1.97869 0.00000 0.00000 -0.00008 -0.00008 1.97862 A17 1.52572 -0.00001 0.00000 -0.00035 -0.00035 1.52537 A18 1.78140 -0.00001 0.00000 -0.00006 -0.00006 1.78134 A19 1.56362 0.00001 0.00000 0.00039 0.00039 1.56401 A20 1.57213 0.00000 0.00000 -0.00005 -0.00005 1.57209 A21 1.91788 -0.00001 0.00000 0.00001 0.00001 1.91790 A22 1.99330 0.00000 0.00000 -0.00006 -0.00006 1.99325 A23 2.11007 0.00000 0.00000 0.00006 0.00006 2.11013 A24 2.10589 0.00000 0.00000 -0.00015 -0.00015 2.10574 A25 1.91806 -0.00001 0.00000 -0.00016 -0.00016 1.91790 A26 1.57216 0.00001 0.00000 -0.00007 -0.00007 1.57209 A27 1.56392 0.00001 0.00000 0.00008 0.00008 1.56401 A28 2.10579 0.00000 0.00000 -0.00005 -0.00005 2.10574 A29 2.11000 0.00000 0.00000 0.00012 0.00012 2.11013 A30 1.99326 0.00000 0.00000 -0.00001 -0.00001 1.99325 D1 -0.01212 0.00000 0.00000 -0.00007 -0.00007 -0.01219 D2 -2.97154 0.00000 0.00000 -0.00006 -0.00006 -2.97159 D3 -2.73973 0.00001 0.00000 0.00020 0.00020 -2.73953 D4 0.58404 0.00001 0.00000 0.00021 0.00021 0.58425 D5 1.91910 -0.00001 0.00000 -0.00038 -0.00038 1.91871 D6 -1.04031 -0.00001 0.00000 -0.00038 -0.00038 -1.04069 D7 -1.04981 0.00000 0.00000 0.00011 0.00011 -1.04971 D8 0.94349 0.00000 0.00000 0.00005 0.00005 0.94354 D9 3.08798 0.00000 0.00000 -0.00013 -0.00013 3.08785 D10 0.92830 0.00001 0.00000 0.00024 0.00024 0.92854 D11 2.92160 0.00001 0.00000 0.00018 0.00018 2.92179 D12 -1.21709 0.00000 0.00000 0.00000 0.00000 -1.21709 D13 3.05428 0.00000 0.00000 0.00016 0.00016 3.05445 D14 -1.23560 0.00000 0.00000 0.00011 0.00011 -1.23549 D15 0.90889 0.00000 0.00000 -0.00007 -0.00007 0.90882 D16 2.96222 0.00001 0.00000 0.00040 0.00040 2.96261 D17 -0.00027 0.00001 0.00000 0.00027 0.00027 0.00000 D18 -0.00041 0.00000 0.00000 0.00041 0.00041 0.00000 D19 -2.96290 0.00000 0.00000 0.00029 0.00029 -2.96261 D20 -0.58449 0.00000 0.00000 0.00024 0.00024 -0.58425 D21 2.97181 0.00000 0.00000 -0.00022 -0.00022 2.97159 D22 1.04087 0.00000 0.00000 -0.00018 -0.00018 1.04069 D23 2.73942 0.00000 0.00000 0.00011 0.00011 2.73953 D24 0.01254 0.00000 0.00000 -0.00035 -0.00035 0.01219 D25 -1.91841 0.00000 0.00000 -0.00031 -0.00031 -1.91871 D26 -0.90851 -0.00001 0.00000 -0.00031 -0.00031 -0.90882 D27 1.23593 -0.00001 0.00000 -0.00044 -0.00044 1.23549 D28 -3.05400 -0.00001 0.00000 -0.00045 -0.00045 -3.05445 D29 1.21737 0.00000 0.00000 -0.00028 -0.00028 1.21709 D30 -2.92138 0.00000 0.00000 -0.00041 -0.00041 -2.92179 D31 -0.92812 0.00000 0.00000 -0.00042 -0.00042 -0.92854 D32 -3.08742 -0.00001 0.00000 -0.00044 -0.00044 -3.08785 D33 -0.94298 -0.00001 0.00000 -0.00056 -0.00056 -0.94354 D34 1.05028 -0.00001 0.00000 -0.00057 -0.00057 1.04971 D35 -0.00028 0.00000 0.00000 0.00028 0.00028 0.00000 D36 -1.78898 0.00000 0.00000 0.00051 0.00051 -1.78847 D37 1.78009 0.00001 0.00000 0.00034 0.00034 1.78043 D38 -1.78017 0.00000 0.00000 -0.00025 -0.00025 -1.78043 D39 2.71432 0.00000 0.00000 -0.00003 -0.00003 2.71429 D40 0.00020 0.00000 0.00000 -0.00020 -0.00020 0.00000 D41 1.78831 0.00000 0.00000 0.00015 0.00015 1.78847 D42 -0.00038 0.00000 0.00000 0.00038 0.00038 0.00000 D43 -2.71450 0.00000 0.00000 0.00021 0.00021 -2.71429 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000828 0.001800 YES RMS Displacement 0.000292 0.001200 YES Predicted change in Energy=-4.546110D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0819 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0855 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3797 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1151 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4112 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3798 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0855 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R11 R(8,14) 2.1144 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3818 -DE/DX = -0.0001 ! ! R15 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3632 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.9583 -DE/DX = 0.0 ! ! A3 A(2,1,11) 102.084 -DE/DX = 0.0 ! ! A4 A(3,1,4) 121.7744 -DE/DX = 0.0 ! ! A5 A(3,1,11) 87.3731 -DE/DX = 0.0 ! ! A6 A(4,1,11) 99.9143 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.1388 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.7199 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.3372 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.3383 -DE/DX = 0.0 ! ! A11 A(4,6,8) 120.7183 -DE/DX = 0.0 ! ! A12 A(7,6,8) 120.1382 -DE/DX = 0.0 ! ! A13 A(6,8,9) 121.7601 -DE/DX = 0.0 ! ! A14 A(6,8,10) 120.9501 -DE/DX = 0.0 ! ! A15 A(6,8,14) 99.9266 -DE/DX = 0.0 ! ! A16 A(9,8,10) 113.3708 -DE/DX = 0.0 ! ! A17 A(9,8,14) 87.4172 -DE/DX = 0.0 ! ! A18 A(10,8,14) 102.0669 -DE/DX = 0.0 ! ! A19 A(1,11,12) 89.5886 -DE/DX = 0.0 ! ! A20 A(1,11,13) 90.0767 -DE/DX = 0.0 ! ! A21 A(1,11,14) 109.8866 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.2078 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.8981 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.6584 -DE/DX = 0.0 ! ! A25 A(8,14,11) 109.8967 -DE/DX = 0.0 ! ! A26 A(8,14,15) 90.078 -DE/DX = 0.0 ! ! A27 A(8,14,16) 89.6062 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.653 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.8944 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.2051 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.6946 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -170.2564 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -156.975 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 33.4632 -DE/DX = 0.0 ! ! D5 D(11,1,4,5) 109.9563 -DE/DX = 0.0 ! ! D6 D(11,1,4,6) -59.6056 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) -60.1499 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) 54.058 -DE/DX = 0.0 ! ! D9 D(2,1,11,14) 176.9283 -DE/DX = 0.0 ! ! D10 D(3,1,11,12) 53.1877 -DE/DX = 0.0 ! ! D11 D(3,1,11,13) 167.3956 -DE/DX = 0.0 ! ! D12 D(3,1,11,14) -69.7341 -DE/DX = 0.0 ! ! D13 D(4,1,11,12) 174.9976 -DE/DX = 0.0 ! ! D14 D(4,1,11,13) -70.7945 -DE/DX = 0.0 ! ! D15 D(4,1,11,14) 52.0758 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 169.7226 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -0.0156 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) -0.0234 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) -169.7616 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) -33.4889 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) 170.2724 -DE/DX = 0.0 ! ! D22 D(4,6,8,14) 59.6374 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) 156.957 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) 0.7182 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) -109.9168 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) -52.0538 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) 70.8135 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) -174.9813 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) 69.75 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) -167.3826 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) -53.1775 -DE/DX = 0.0 ! ! D32 D(10,8,14,11) -176.8959 -DE/DX = 0.0 ! ! D33 D(10,8,14,15) -54.0285 -DE/DX = 0.0 ! ! D34 D(10,8,14,16) 60.1766 -DE/DX = 0.0 ! ! D35 D(1,11,14,8) -0.016 -DE/DX = 0.0 ! ! D36 D(1,11,14,15) -102.5008 -DE/DX = 0.0 ! ! D37 D(1,11,14,16) 101.9917 -DE/DX = 0.0 ! ! D38 D(12,11,14,8) -101.9964 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 155.5188 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0113 -DE/DX = 0.0 ! ! D41 D(13,11,14,8) 102.4629 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -0.0219 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -155.5294 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-282|Freq|RPM6|ZDO|C6H10|FHT14|08-Feb-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||mogue ss2||0,1|C,0.382435,1.40982,0.509671|H,0.271032,2.480463,0.400789|H,0. 065725,1.040551,1.480073|C,1.261626,0.703257,-0.284981|H,1.849028,1.21 9349,-1.043932|C,1.258725,-0.707921,-0.285114|H,1.843681,-1.226295,-1. 044389|C,0.376806,-1.411005,0.509688|H,0.062354,-1.040562,1.480409|H,0 .261241,-2.481215,0.400714|C,-1.455173,0.693486,-0.254221|H,-1.981386, 1.250686,0.510647|H,-1.290525,1.245319,-1.171788|C,-1.457691,-0.688304 ,-0.253818|H,-1.295393,-1.241195,-1.171203|H,-1.986124,-1.243098,0.511 331||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=1.776e-010|R MSF=1.798e-005|ZeroPoint=0.1292298|Thermal=0.1356479|Dipole=-0.2090642 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 14:55:46 2018.