Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 19344. 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 16-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jag115\Desktop\transition_state_lab\one\butadiene_ethe ne_opt_ts_pm6_mo.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.222 0.49898 0. H -1.51263 0.00996 0.92423 H -1.57751 1.51857 -0.07441 C -0.26483 0.0118 -0.82313 H 0.16385 0.6283 -1.61355 C 0.0876 -1.39157 -0.83369 H 0.75765 -1.71917 -1.62959 C -0.51448 -2.28495 -0.0192 H -1.02712 -2.00979 0.895 H -0.3618 -3.35067 -0.11791 C -2.65671 -1.94984 -0.78179 H -2.29133 -2.45774 -1.6645 H -2.93897 -2.61305 0.0242 C -2.94413 -0.63038 -0.77382 H -3.50708 -0.16616 0.02673 H -2.85284 -0.01743 -1.66276 Add virtual bond connecting atoms C11 and C8 Dist= 4.34D+00. Add virtual bond connecting atoms C11 and H9 Dist= 4.42D+00. Add virtual bond connecting atoms H13 and H9 Dist= 4.13D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and H2 Dist= 4.37D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0853 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0824 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3532 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.2 calculate D2E/DX2 analytically ! ! R5 R(2,14) 2.3114 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0902 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.447 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0908 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.3506 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0836 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0811 calculate D2E/DX2 analytically ! ! R12 R(8,11) 2.2985 calculate D2E/DX2 analytically ! ! R13 R(9,11) 2.339 calculate D2E/DX2 analytically ! ! R14 R(9,13) 2.1857 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.082 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0813 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3504 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0832 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0836 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2693 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.0406 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.9834 calculate D2E/DX2 analytically ! ! A4 A(3,1,14) 101.6702 calculate D2E/DX2 analytically ! ! A5 A(4,1,14) 98.9126 calculate D2E/DX2 analytically ! ! A6 A(1,4,5) 121.035 calculate D2E/DX2 analytically ! ! A7 A(1,4,6) 121.7294 calculate D2E/DX2 analytically ! ! A8 A(5,4,6) 116.5749 calculate D2E/DX2 analytically ! ! A9 A(4,6,7) 116.5029 calculate D2E/DX2 analytically ! ! A10 A(4,6,8) 121.9086 calculate D2E/DX2 analytically ! ! A11 A(7,6,8) 121.0125 calculate D2E/DX2 analytically ! ! A12 A(6,8,9) 123.4838 calculate D2E/DX2 analytically ! ! A13 A(6,8,10) 122.2796 calculate D2E/DX2 analytically ! ! A14 A(6,8,11) 96.8322 calculate D2E/DX2 analytically ! ! A15 A(9,8,10) 113.2126 calculate D2E/DX2 analytically ! ! A16 A(10,8,11) 104.1849 calculate D2E/DX2 analytically ! ! A17 A(8,9,13) 90.4358 calculate D2E/DX2 analytically ! ! A18 A(8,11,12) 83.5401 calculate D2E/DX2 analytically ! ! A19 A(8,11,13) 84.6381 calculate D2E/DX2 analytically ! ! A20 A(8,11,14) 109.8078 calculate D2E/DX2 analytically ! ! A21 A(9,11,12) 109.728 calculate D2E/DX2 analytically ! ! A22 A(9,11,14) 99.7355 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.1019 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 122.3678 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 122.6391 calculate D2E/DX2 analytically ! ! A26 A(1,14,11) 109.6969 calculate D2E/DX2 analytically ! ! A27 A(1,14,15) 85.806 calculate D2E/DX2 analytically ! ! A28 A(1,14,16) 86.1138 calculate D2E/DX2 analytically ! ! A29 A(2,14,11) 98.2333 calculate D2E/DX2 analytically ! ! A30 A(2,14,15) 70.1349 calculate D2E/DX2 analytically ! ! A31 A(2,14,16) 113.1893 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 122.2569 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 121.999 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.0573 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -165.8272 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 23.8099 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -1.7216 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -172.0845 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) 108.1141 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) -62.2488 calculate D2E/DX2 analytically ! ! D7 D(3,1,14,11) 178.5658 calculate D2E/DX2 analytically ! ! D8 D(3,1,14,15) -58.6037 calculate D2E/DX2 analytically ! ! D9 D(3,1,14,16) 55.8947 calculate D2E/DX2 analytically ! ! D10 D(4,1,14,11) 53.1254 calculate D2E/DX2 analytically ! ! D11 D(4,1,14,15) 175.9559 calculate D2E/DX2 analytically ! ! D12 D(4,1,14,16) -69.5457 calculate D2E/DX2 analytically ! ! D13 D(1,4,6,7) 171.0249 calculate D2E/DX2 analytically ! ! D14 D(1,4,6,8) -0.3509 calculate D2E/DX2 analytically ! ! D15 D(5,4,6,7) 0.2544 calculate D2E/DX2 analytically ! ! D16 D(5,4,6,8) -171.1215 calculate D2E/DX2 analytically ! ! D17 D(4,6,8,9) -21.385 calculate D2E/DX2 analytically ! ! D18 D(4,6,8,10) 170.9825 calculate D2E/DX2 analytically ! ! D19 D(4,6,8,11) 59.4147 calculate D2E/DX2 analytically ! ! D20 D(7,6,8,9) 167.6232 calculate D2E/DX2 analytically ! ! D21 D(7,6,8,10) -0.0094 calculate D2E/DX2 analytically ! ! D22 D(7,6,8,11) -111.5772 calculate D2E/DX2 analytically ! ! D23 D(6,8,9,13) 113.1621 calculate D2E/DX2 analytically ! ! D24 D(10,8,9,13) -78.2012 calculate D2E/DX2 analytically ! ! D25 D(6,8,11,12) 71.1565 calculate D2E/DX2 analytically ! ! D26 D(6,8,11,13) -173.7939 calculate D2E/DX2 analytically ! ! D27 D(6,8,11,14) -50.9756 calculate D2E/DX2 analytically ! ! D28 D(10,8,11,12) -54.6514 calculate D2E/DX2 analytically ! ! D29 D(10,8,11,13) 60.3982 calculate D2E/DX2 analytically ! ! D30 D(10,8,11,14) -176.7834 calculate D2E/DX2 analytically ! ! D31 D(8,9,11,13) 123.7592 calculate D2E/DX2 analytically ! ! D32 D(8,11,14,1) -1.0278 calculate D2E/DX2 analytically ! ! D33 D(8,11,14,2) -27.0751 calculate D2E/DX2 analytically ! ! D34 D(8,11,14,15) -98.7331 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,16) 96.9509 calculate D2E/DX2 analytically ! ! D36 D(9,11,14,1) 24.9441 calculate D2E/DX2 analytically ! ! D37 D(9,11,14,2) -1.1032 calculate D2E/DX2 analytically ! ! D38 D(9,11,14,15) -72.7612 calculate D2E/DX2 analytically ! ! D39 D(9,11,14,16) 122.9228 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,1) -96.0022 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,2) -122.0495 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) 166.2925 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) 1.9765 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,1) 95.4454 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,2) 69.3981 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) -2.2599 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) -166.5759 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.221996 0.498982 0.000000 2 1 0 -1.512626 0.009965 0.924228 3 1 0 -1.577510 1.518574 -0.074411 4 6 0 -0.264830 0.011800 -0.823127 5 1 0 0.163845 0.628297 -1.613551 6 6 0 0.087603 -1.391566 -0.833693 7 1 0 0.757652 -1.719170 -1.629588 8 6 0 -0.514480 -2.284954 -0.019199 9 1 0 -1.027122 -2.009790 0.894996 10 1 0 -0.361804 -3.350672 -0.117906 11 6 0 -2.656713 -1.949838 -0.781790 12 1 0 -2.291331 -2.457741 -1.664502 13 1 0 -2.938966 -2.613051 0.024198 14 6 0 -2.944132 -0.630377 -0.773821 15 1 0 -3.507077 -0.166161 0.026727 16 1 0 -2.852844 -0.017429 -1.662755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085265 0.000000 3 H 1.082356 1.810357 0.000000 4 C 1.353163 2.147149 2.134027 0.000000 5 H 2.130921 3.103742 2.488747 1.090230 0.000000 6 C 2.446276 2.759585 3.437735 1.446982 2.166527 7 H 3.390393 3.829627 4.284220 2.166127 2.421459 8 C 2.872498 2.674510 3.949672 2.446161 3.389560 9 H 2.670755 2.077493 3.700274 2.760410 3.830237 10 H 3.946349 3.701934 5.018903 3.436998 4.283159 11 C 2.943863 2.839060 3.700668 3.093677 3.910774 12 H 3.557563 3.660256 4.341545 3.303521 3.943871 13 H 3.554338 3.118447 4.351277 3.841719 4.776609 14 C 2.200001 2.311410 2.640989 2.755627 3.456722 15 H 2.380068 2.194166 2.563550 3.356499 4.098456 16 H 2.385603 2.913660 2.551199 2.720964 3.085417 6 7 8 9 10 6 C 0.000000 7 H 1.090752 0.000000 8 C 1.350573 2.128799 0.000000 9 H 2.147831 3.105383 1.083637 0.000000 10 H 2.133639 2.490013 1.081114 1.807369 0.000000 11 C 2.801006 3.525600 2.298480 2.338968 2.769420 12 H 2.736110 3.137356 2.427772 2.889622 2.629137 13 H 3.374629 4.147170 2.446970 2.185717 2.684407 14 C 3.126405 3.952343 3.034846 2.891826 3.807709 15 H 3.894055 4.831473 3.667019 3.209834 4.478255 16 H 3.349899 3.991579 3.648410 3.720867 4.438733 11 12 13 14 15 11 C 0.000000 12 H 1.081966 0.000000 13 H 1.081265 1.815285 0.000000 14 C 1.350426 2.135116 2.137255 0.000000 15 H 2.135023 3.096713 2.511977 1.083181 0.000000 16 H 2.132785 2.504081 3.096850 1.083625 1.817826 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 0.087462 1.469697 0.527877 2 1 0 -0.203168 0.980680 1.452105 3 1 0 -0.268051 2.489289 0.453466 4 6 0 1.044628 0.982515 -0.295250 5 1 0 1.473303 1.599012 -1.085674 6 6 0 1.397061 -0.420851 -0.305816 7 1 0 2.067110 -0.748455 -1.101711 8 6 0 0.794978 -1.314239 0.508678 9 1 0 0.282336 -1.039075 1.422873 10 1 0 0.947653 -2.379957 0.409971 11 6 0 -1.347255 -0.979123 -0.253913 12 1 0 -0.981873 -1.487026 -1.136625 13 1 0 -1.629508 -1.642335 0.552075 14 6 0 -1.634674 0.340339 -0.245944 15 1 0 -2.197619 0.804555 0.554604 16 1 0 -1.543386 0.953287 -1.134878 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3203562 3.6909279 2.3671609 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.165280053125 2.777325032983 0.997543044011 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 -0.383931286736 1.853216967645 2.744080848356 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 -0.506543555686 4.704074850280 0.856926632737 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 1.974061423852 1.856684018369 -0.557941558572 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 2.784140068691 3.021694305111 -2.051626447432 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 2.640062602916 -0.795293554376 -0.577908404893 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 3.906271551861 -1.414375714849 -2.081931985426 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 1.502290196408 -2.483551916851 0.961262191986 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 0.533537343784 -1.963567070063 2.688840374039 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 1.790805513819 -4.497467144751 0.774732994587 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 -2.545943326160 -1.850273429631 -0.479825949417 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 -1.855471655167 -2.810071176437 -2.147909883629 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 -3.079324513511 -3.103564232419 1.043270636975 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 -3.089085890547 0.643146640844 -0.464766721864 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 -4.152897546424 1.520388016563 1.048049754365 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 -2.916576278200 1.801450450888 -2.144608532075 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2710759681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.104939694643 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 1.0050 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.62D-02 Max=1.11D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.38D-03 Max=2.78D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.00D-04 Max=4.37D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.63D-05 Max=6.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.14D-05 Max=1.05D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.27D-06 Max=1.56D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.07D-07 Max=2.67D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 39 RMS=5.34D-08 Max=3.48D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=8.87D-09 Max=7.26D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05731 -0.96016 -0.93448 -0.80538 -0.75246 Alpha occ. eigenvalues -- -0.66212 -0.62062 -0.58847 -0.53865 -0.51668 Alpha occ. eigenvalues -- -0.50868 -0.46043 -0.45291 -0.43907 -0.42935 Alpha occ. eigenvalues -- -0.34303 -0.33274 Alpha virt. eigenvalues -- 0.01566 0.04106 0.09024 0.17433 0.19490 Alpha virt. eigenvalues -- 0.20975 0.21613 0.21717 0.21995 0.22088 Alpha virt. eigenvalues -- 0.22906 0.23568 0.23770 0.23837 0.24655 Alpha virt. eigenvalues -- 0.24689 0.24893 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05731 -0.96016 -0.93448 -0.80538 -0.75246 1 1 C 1S 0.36051 -0.05812 0.47581 0.35642 -0.03841 2 1PX 0.06267 -0.10868 0.06855 -0.09416 -0.15121 3 1PY -0.08678 0.01626 0.01598 0.06591 -0.00721 4 1PZ -0.06476 0.03460 -0.07127 0.12551 0.05405 5 2 H 1S 0.16650 0.00807 0.16862 0.23337 0.03869 6 3 H 1S 0.12516 -0.00142 0.22082 0.21384 0.01159 7 4 C 1S 0.42404 -0.25543 0.32579 -0.28763 -0.15844 8 1PX -0.07213 -0.03641 -0.12662 -0.19069 0.01420 9 1PY -0.07414 0.06809 0.17790 0.15818 -0.10879 10 1PZ 0.06562 -0.00999 0.07449 0.18606 -0.01781 11 5 H 1S 0.14173 -0.10206 0.14675 -0.19962 -0.09745 12 6 C 1S 0.41784 -0.31790 -0.28022 -0.27520 0.17460 13 1PX -0.09561 0.00822 0.02875 -0.09154 0.05124 14 1PY 0.03570 -0.03045 0.22663 -0.24043 -0.09120 15 1PZ 0.06490 -0.02586 -0.07004 0.18456 -0.00657 16 7 H 1S 0.13917 -0.12960 -0.12696 -0.19288 0.11690 17 8 C 1S 0.34422 -0.16271 -0.46021 0.36475 0.01412 18 1PX 0.01600 -0.09049 -0.04813 -0.04734 0.13577 19 1PY 0.10832 -0.06762 -0.01159 -0.10163 0.05697 20 1PZ -0.06171 0.05090 0.06554 0.11840 -0.07081 21 9 H 1S 0.16009 -0.03002 -0.17070 0.23366 -0.06477 22 10 H 1S 0.11699 -0.05065 -0.21589 0.21663 -0.01673 23 11 C 1S 0.26808 0.50319 -0.15560 -0.12616 -0.40998 24 1PX 0.02546 -0.06644 -0.03039 0.05388 -0.04855 25 1PY 0.07538 0.15099 0.04549 -0.05377 0.28935 26 1PZ 0.01156 -0.00107 -0.00625 0.05183 -0.00360 27 12 H 1S 0.11557 0.18527 -0.09373 -0.05648 -0.27791 28 13 H 1S 0.11047 0.19777 -0.09166 -0.01724 -0.29578 29 14 C 1S 0.27645 0.52405 0.03544 -0.09598 0.41166 30 1PX 0.05602 0.00178 0.01367 0.02406 -0.08793 31 1PY -0.05182 -0.14983 0.09594 0.09251 0.27831 32 1PZ 0.01188 -0.00182 0.01058 0.05605 0.00093 33 15 H 1S 0.11498 0.21321 0.04403 0.00358 0.29433 34 16 H 1S 0.12003 0.20089 0.04823 -0.03866 0.27823 6 7 8 9 10 O O O O O Eigenvalues -- -0.66212 -0.62062 -0.58847 -0.53865 -0.51668 1 1 C 1S -0.24199 0.06644 -0.01263 -0.00326 0.04838 2 1PX 0.18064 -0.05811 -0.09883 -0.26469 0.02242 3 1PY -0.07142 0.35593 0.07343 -0.00354 -0.07335 4 1PZ -0.25994 -0.14344 0.14379 0.28755 0.18427 5 2 H 1S -0.24826 -0.14872 0.09573 0.22767 0.15332 6 3 H 1S -0.18832 0.26935 0.05685 0.05184 -0.04569 7 4 C 1S 0.28034 -0.01040 0.02901 -0.01929 0.00213 8 1PX 0.02870 0.04772 0.19309 0.22087 0.09032 9 1PY 0.17441 0.32771 0.01189 -0.23295 0.01223 10 1PZ -0.12509 -0.22603 -0.14591 -0.19834 0.00623 11 5 H 1S 0.25930 0.23523 0.14299 0.06549 0.03197 12 6 C 1S -0.27946 -0.00051 0.01621 -0.01239 -0.02767 13 1PX -0.10522 0.19966 0.16595 0.08119 0.16816 14 1PY 0.12824 -0.26680 0.08753 0.30987 0.04594 15 1PZ 0.11655 -0.23601 -0.13829 -0.19095 -0.11710 16 7 H 1S -0.25096 0.24497 0.12885 0.06738 0.11515 17 8 C 1S 0.24438 0.05606 -0.00258 -0.00303 0.01887 18 1PX -0.12661 0.11625 -0.05527 -0.24029 0.01211 19 1PY -0.16687 -0.32907 -0.11984 -0.10631 -0.19880 20 1PZ 0.24513 -0.15758 0.14519 0.29124 0.13015 21 9 H 1S 0.23928 -0.15524 0.10175 0.23739 0.05398 22 10 H 1S 0.19971 0.25766 0.06522 0.03737 0.14170 23 11 C 1S -0.13874 0.02768 -0.00487 -0.02443 0.00586 24 1PX -0.00320 0.00894 -0.17131 0.16847 -0.04354 25 1PY 0.10213 -0.07128 -0.08227 -0.17770 0.54336 26 1PZ 0.02496 -0.12965 0.44099 -0.20836 -0.05385 27 12 H 1S -0.11119 0.11292 -0.24772 0.20115 -0.16467 28 13 H 1S -0.08216 -0.02143 0.28111 -0.05683 -0.25880 29 14 C 1S 0.14406 0.00551 -0.00376 -0.02445 0.01180 30 1PX -0.04256 -0.01516 -0.19230 0.07503 0.19447 31 1PY 0.08730 0.05699 -0.00136 0.23324 -0.50942 32 1PZ -0.05287 -0.12834 0.44337 -0.20092 -0.03597 33 15 H 1S 0.06987 -0.03552 0.28430 -0.05485 -0.24496 34 16 H 1S 0.12665 0.09938 -0.24882 0.19651 -0.17842 11 12 13 14 15 O O O O O Eigenvalues -- -0.50868 -0.46043 -0.45291 -0.43907 -0.42935 1 1 C 1S -0.03916 -0.04088 0.00211 -0.00685 0.00002 2 1PX -0.18312 -0.09141 0.31506 0.02680 0.09300 3 1PY 0.45114 -0.09949 0.06111 -0.33122 0.08570 4 1PZ -0.02254 0.32352 0.23230 0.06690 -0.18828 5 2 H 1S -0.12741 0.23864 0.05965 0.18395 -0.15617 6 3 H 1S 0.33767 -0.09162 -0.04840 -0.27547 0.05115 7 4 C 1S -0.05522 0.07856 0.01836 -0.05019 -0.02158 8 1PX 0.18403 0.24095 0.28919 -0.09669 -0.10627 9 1PY 0.06334 0.08348 0.18606 0.41079 0.00279 10 1PZ -0.22933 -0.20137 0.29934 -0.16798 0.12110 11 5 H 1S 0.17150 0.27969 0.01463 0.23736 -0.12589 12 6 C 1S 0.04884 -0.07489 0.02283 -0.05180 0.01944 13 1PX -0.11490 -0.21946 0.36591 0.10319 0.10136 14 1PY -0.02153 -0.04458 -0.02488 -0.40760 0.01674 15 1PZ 0.21343 0.23271 0.26209 -0.15595 -0.12834 16 7 H 1S -0.13357 -0.28052 0.04913 0.22294 0.14440 17 8 C 1S 0.05799 0.04015 0.00011 -0.00595 -0.00042 18 1PX -0.03837 0.15957 0.27400 -0.11096 -0.12830 19 1PY 0.45601 -0.03145 0.08678 0.29998 0.05562 20 1PZ 0.11670 -0.30257 0.25352 0.06097 0.19136 21 9 H 1S 0.18000 -0.23655 0.07514 0.17108 0.16573 22 10 H 1S -0.31415 0.08757 -0.05573 -0.26755 -0.07408 23 11 C 1S 0.01408 0.00745 0.02202 -0.00992 -0.00491 24 1PX -0.01175 0.07116 -0.27649 0.14354 0.16429 25 1PY 0.15998 0.00017 -0.12163 -0.02082 0.04366 26 1PZ 0.01935 -0.24906 -0.16159 0.04248 -0.40093 27 12 H 1S -0.07147 0.18740 0.06755 0.01247 0.29436 28 13 H 1S -0.05265 -0.16986 0.03078 0.00534 -0.30572 29 14 C 1S -0.00889 -0.00493 0.02269 -0.00366 0.00471 30 1PX 0.04772 -0.10362 -0.30611 0.13400 -0.16686 31 1PY -0.15287 -0.01986 -0.00196 0.08353 -0.03617 32 1PZ -0.03977 0.21904 -0.19764 0.01559 0.40147 33 15 H 1S -0.08997 0.17336 0.01722 -0.01630 0.30599 34 16 H 1S -0.03447 -0.16718 0.10020 0.03428 -0.29687 16 17 18 19 20 O O V V V Eigenvalues -- -0.34303 -0.33274 0.01566 0.04106 0.09024 1 1 C 1S -0.02352 -0.06436 -0.04895 -0.01901 0.03523 2 1PX -0.14306 0.39811 0.43232 -0.02116 -0.32911 3 1PY -0.04598 0.23818 0.21445 0.00098 -0.15973 4 1PZ -0.14707 0.23987 0.30235 -0.02172 -0.20370 5 2 H 1S -0.06738 -0.05801 0.02162 -0.05223 -0.01230 6 3 H 1S 0.00018 0.03307 0.00725 -0.00261 0.01703 7 4 C 1S 0.00493 0.00329 -0.00679 0.01362 0.04860 8 1PX 0.09842 0.36804 -0.30863 0.24501 0.33648 9 1PY 0.00641 0.12095 -0.12124 0.05428 0.08303 10 1PZ 0.05566 0.34888 -0.26635 0.19096 0.30089 11 5 H 1S 0.00637 -0.03929 -0.02117 -0.01026 -0.00342 12 6 C 1S 0.00344 0.00196 -0.00426 -0.01418 -0.04646 13 1PX 0.38102 -0.09997 -0.27149 -0.31933 -0.32943 14 1PY 0.07680 0.00044 -0.02146 -0.07242 -0.08345 15 1PZ 0.33967 -0.11189 -0.22136 -0.25599 -0.29258 16 7 H 1S -0.03507 0.02354 -0.02197 0.00305 0.00581 17 8 C 1S -0.05671 0.00427 -0.04396 0.00868 -0.02573 18 1PX 0.37076 -0.34452 0.47131 0.15592 0.33523 19 1PY -0.03864 -0.01008 0.00571 0.01425 0.00912 20 1PZ 0.16585 -0.24516 0.29733 0.11329 0.19033 21 9 H 1S -0.07820 -0.02805 0.00506 0.04828 0.01240 22 10 H 1S 0.03703 -0.01172 0.00447 -0.00424 -0.01591 23 11 C 1S 0.06391 -0.00609 0.02666 -0.02980 0.03086 24 1PX 0.39968 0.39183 0.20340 -0.52261 0.31813 25 1PY 0.00527 0.07550 0.01667 -0.07962 0.04263 26 1PZ 0.12702 0.17696 0.08246 -0.20537 0.12937 27 12 H 1S 0.05775 -0.03337 0.02313 0.02342 0.00145 28 13 H 1S 0.02587 -0.01059 0.02712 0.03079 0.00231 29 14 C 1S 0.03001 0.06858 0.01765 0.04859 -0.04127 30 1PX 0.48746 0.16498 0.02639 0.52958 -0.32291 31 1PY 0.15834 0.10471 0.02432 0.16705 -0.10457 32 1PZ 0.21265 0.04580 0.01675 0.21793 -0.13873 33 15 H 1S 0.00098 0.03354 0.04177 -0.02893 -0.00618 34 16 H 1S -0.01171 0.06672 0.03366 -0.02097 -0.00433 21 22 23 24 25 V V V V V Eigenvalues -- 0.17433 0.19490 0.20975 0.21613 0.21717 1 1 C 1S -0.00933 -0.09773 -0.03251 0.05358 0.14635 2 1PX -0.12230 -0.19797 -0.02970 -0.03604 0.23386 3 1PY 0.15954 -0.02861 0.04874 0.01669 -0.40458 4 1PZ -0.00256 0.30929 -0.00349 0.06046 -0.01521 5 2 H 1S 0.08597 -0.26233 0.03535 -0.08754 -0.22339 6 3 H 1S -0.24129 0.07538 -0.03083 -0.05746 0.32639 7 4 C 1S -0.22034 0.01677 0.03905 -0.02430 -0.27838 8 1PX -0.15754 -0.26471 -0.02199 -0.04652 0.14979 9 1PY 0.56297 -0.04460 0.02137 -0.00811 -0.10592 10 1PZ 0.02693 0.30011 0.01797 0.03940 -0.12397 11 5 H 1S -0.07601 0.35914 -0.01740 0.07272 0.12078 12 6 C 1S 0.22431 0.00301 0.03243 0.06352 -0.20927 13 1PX -0.13214 -0.24460 -0.00519 0.03447 0.06198 14 1PY 0.56764 -0.09035 -0.02433 -0.01001 0.17181 15 1PZ -0.01431 0.29701 0.01192 -0.02549 -0.11081 16 7 H 1S 0.07769 0.36241 -0.01729 -0.09202 0.08631 17 8 C 1S 0.00908 -0.09240 -0.02975 -0.05748 0.11377 18 1PX 0.02987 -0.18208 0.00363 0.02418 0.00213 19 1PY 0.18996 -0.07244 -0.05185 -0.04423 0.42579 20 1PZ 0.01089 0.29272 -0.01390 -0.05161 0.00676 21 9 H 1S -0.08843 -0.25168 0.04192 0.10838 -0.20746 22 10 H 1S 0.23607 0.06891 -0.02960 -0.01109 0.31957 23 11 C 1S 0.00511 0.00974 -0.02288 0.09748 0.02434 24 1PX -0.00235 0.00438 0.14862 -0.07513 0.00831 25 1PY 0.00379 -0.00698 0.05355 0.57849 0.03115 26 1PZ 0.00180 -0.00044 -0.38893 0.00975 -0.05045 27 12 H 1S -0.00039 -0.01365 -0.36139 0.22235 -0.05374 28 13 H 1S 0.00105 -0.00184 0.40129 0.23303 0.05387 29 14 C 1S -0.00364 0.00818 -0.02488 -0.07934 0.01177 30 1PX -0.00083 0.00301 0.16998 -0.18500 -0.00851 31 1PY 0.00504 0.00633 0.01555 0.56733 0.06107 32 1PZ 0.00008 -0.00249 -0.40871 -0.00385 -0.05643 33 15 H 1S -0.00467 0.00004 0.42143 -0.25405 0.01879 34 16 H 1S 0.00081 -0.01196 -0.37295 -0.23636 -0.09301 26 27 28 29 30 V V V V V Eigenvalues -- 0.21995 0.22088 0.22906 0.23568 0.23770 1 1 C 1S 0.19103 -0.13035 0.44336 0.17759 0.03939 2 1PX 0.25394 0.00172 -0.08002 -0.10023 0.00066 3 1PY -0.01107 0.14367 0.10775 0.34841 0.03679 4 1PZ -0.34284 -0.12698 0.13186 -0.05119 0.00221 5 2 H 1S 0.21021 0.28753 -0.34495 0.02483 -0.00957 6 3 H 1S -0.09029 -0.04035 -0.39959 -0.42993 -0.03874 7 4 C 1S -0.33235 0.31864 -0.00797 0.05704 0.03145 8 1PX 0.23559 0.13264 0.09769 -0.01254 0.02983 9 1PY -0.04337 -0.00633 -0.04482 -0.28349 -0.01174 10 1PZ -0.18075 -0.17809 -0.11223 0.12341 -0.04291 11 5 H 1S 0.07012 -0.40730 -0.06966 0.17833 -0.04943 12 6 C 1S 0.34978 -0.34413 -0.04566 -0.11253 -0.05616 13 1PX -0.20422 -0.11742 0.06880 0.11828 -0.04081 14 1PY -0.16681 -0.05514 0.04263 -0.20979 -0.01159 15 1PZ 0.20747 0.18013 -0.09902 -0.09721 0.06304 16 7 H 1S -0.05646 0.43177 -0.05025 -0.10282 0.09107 17 8 C 1S -0.20637 0.12250 0.39656 -0.22335 -0.07594 18 1PX -0.22021 -0.06446 -0.04078 -0.03927 0.00960 19 1PY -0.18863 0.15127 -0.07283 0.37554 0.03227 20 1PZ 0.34270 0.11044 0.12641 0.00061 -0.03540 21 9 H 1S -0.18964 -0.27685 -0.33555 0.04874 0.06514 22 10 H 1S 0.05266 0.06847 -0.31596 0.47097 0.05954 23 11 C 1S 0.00405 0.06916 0.06650 0.02082 -0.49197 24 1PX 0.01069 -0.03616 0.01838 -0.00376 0.11518 25 1PY 0.02929 0.14042 -0.07944 -0.02108 -0.15191 26 1PZ -0.00500 0.01521 -0.01161 0.01487 -0.09328 27 12 H 1S 0.00524 0.03221 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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 0.86367 17 8 C 1S 0.00000 1.12296 18 1PX 0.00000 0.00000 1.01772 19 1PY 0.00000 0.00000 0.00000 1.08495 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.06975 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 0.84613 22 10 H 1S 0.00000 0.86022 23 11 C 1S 0.00000 0.00000 1.11787 24 1PX 0.00000 0.00000 0.00000 1.02697 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02944 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 1.11922 27 12 H 1S 0.00000 0.85398 28 13 H 1S 0.00000 0.00000 0.86156 29 14 C 1S 0.00000 0.00000 0.00000 1.11755 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02292 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 1.02645 32 1PZ 0.00000 1.11653 33 15 H 1S 0.00000 0.00000 0.86142 34 16 H 1S 0.00000 0.00000 0.00000 0.85470 Gross orbital populations: 1 1 1 C 1S 1.12337 2 1PX 0.99597 3 1PY 1.09614 4 1PZ 1.06567 5 2 H 1S 0.84661 6 3 H 1S 0.86132 7 4 C 1S 1.10304 8 1PX 0.99558 9 1PY 1.00007 10 1PZ 1.04548 11 5 H 1S 0.86267 12 6 C 1S 1.10252 13 1PX 1.01147 14 1PY 0.97698 15 1PZ 1.03911 16 7 H 1S 0.86367 17 8 C 1S 1.12296 18 1PX 1.01772 19 1PY 1.08495 20 1PZ 1.06975 21 9 H 1S 0.84613 22 10 H 1S 0.86022 23 11 C 1S 1.11787 24 1PX 1.02697 25 1PY 1.02944 26 1PZ 1.11922 27 12 H 1S 0.85398 28 13 H 1S 0.86156 29 14 C 1S 1.11755 30 1PX 1.02292 31 1PY 1.02645 32 1PZ 1.11653 33 15 H 1S 0.86142 34 16 H 1S 0.85470 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.281147 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846606 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.861322 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.144175 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862673 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.130085 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 0.863665 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.295375 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846132 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.860220 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.293490 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853983 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 0.861562 0.000000 0.000000 0.000000 14 C 0.000000 4.283448 0.000000 0.000000 15 H 0.000000 0.000000 0.861419 0.000000 16 H 0.000000 0.000000 0.000000 0.854697 Mulliken charges: 1 1 C -0.281147 2 H 0.153394 3 H 0.138678 4 C -0.144175 5 H 0.137327 6 C -0.130085 7 H 0.136335 8 C -0.295375 9 H 0.153868 10 H 0.139780 11 C -0.293490 12 H 0.146017 13 H 0.138438 14 C -0.283448 15 H 0.138581 16 H 0.145303 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010925 4 C -0.006849 6 C 0.006250 8 C -0.001727 11 C -0.009034 14 C 0.000436 APT charges: 1 1 C -0.281147 2 H 0.153394 3 H 0.138678 4 C -0.144175 5 H 0.137327 6 C -0.130085 7 H 0.136335 8 C -0.295375 9 H 0.153868 10 H 0.139780 11 C -0.293490 12 H 0.146017 13 H 0.138438 14 C -0.283448 15 H 0.138581 16 H 0.145303 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.010925 4 C -0.006849 6 C 0.006250 8 C -0.001727 11 C -0.009034 14 C 0.000436 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2508 Y= 0.0070 Z= 0.1167 Tot= 0.2768 N-N= 1.432710759681D+02 E-N=-2.445103001342D+02 KE=-2.101687551660D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057310 -1.071214 2 O -0.960157 -0.976069 3 O -0.934484 -0.943278 4 O -0.805380 -0.816162 5 O -0.752465 -0.778828 6 O -0.662115 -0.682190 7 O -0.620623 -0.611309 8 O -0.588473 -0.585779 9 O -0.538645 -0.503086 10 O -0.516684 -0.493120 11 O -0.508684 -0.503016 12 O -0.460434 -0.478633 13 O -0.452906 -0.444959 14 O -0.439068 -0.446812 15 O -0.429346 -0.460401 16 O -0.343032 -0.359728 17 O -0.332743 -0.353854 18 V 0.015657 -0.263816 19 V 0.041062 -0.250858 20 V 0.090239 -0.220357 21 V 0.174335 -0.177447 22 V 0.194904 -0.203871 23 V 0.209747 -0.237574 24 V 0.216128 -0.166247 25 V 0.217173 -0.194248 26 V 0.219948 -0.164445 27 V 0.220877 -0.237313 28 V 0.229057 -0.244157 29 V 0.235680 -0.196962 30 V 0.237704 -0.232128 31 V 0.238365 -0.202165 32 V 0.246545 -0.209745 33 V 0.246887 -0.216726 34 V 0.248927 -0.209561 Total kinetic energy from orbitals=-2.101687551660D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.544 -3.980 55.006 -13.065 -3.255 26.437 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 0.019616886 0.012882767 0.008832755 2 1 -0.000003768 -0.000003565 -0.000004688 3 1 0.000001394 0.000001262 0.000000402 4 6 0.000027197 -0.000023140 -0.000018353 5 1 -0.000000307 -0.000001564 0.000000401 6 6 0.000001640 0.000008978 0.000030646 7 1 0.000000493 0.000012748 -0.000003673 8 6 0.018236968 -0.002849898 0.006485988 9 1 0.000002237 0.000005354 -0.000003546 10 1 -0.000000826 0.000002571 -0.000002474 11 6 -0.018217385 0.002863149 -0.006500855 12 1 -0.000031089 -0.000025183 0.000004044 13 1 -0.000003004 -0.000002483 -0.000001374 14 6 -0.019618249 -0.012899665 -0.008822024 15 1 0.000002030 0.000006997 -0.000009956 16 1 -0.000014216 0.000021671 0.000012709 ------------------------------------------------------------------- Cartesian Forces: Max 0.019618249 RMS 0.006492022 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020094657 RMS 0.002815564 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00418 0.00155 0.00514 0.00769 0.01035 Eigenvalues --- 0.01102 0.01273 0.01463 0.01624 0.01853 Eigenvalues --- 0.02040 0.02113 0.02504 0.02558 0.03058 Eigenvalues --- 0.03304 0.03944 0.04221 0.04480 0.05430 Eigenvalues --- 0.05808 0.06030 0.06496 0.08010 0.08932 Eigenvalues --- 0.10758 0.11000 0.12063 0.21911 0.22782 Eigenvalues --- 0.25165 0.26078 0.26414 0.27113 0.27291 Eigenvalues --- 0.27391 0.27679 0.27924 0.40275 0.61895 Eigenvalues --- 0.63305 0.71466 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D17 D42 1 0.49658 0.46504 -0.25836 0.22572 0.20372 D47 D1 D20 D23 A17 1 -0.20057 -0.18917 0.16300 -0.15431 0.15239 RFO step: Lambda0=1.956238445D-02 Lambda=-6.06205972D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.487 Iteration 1 RMS(Cart)= 0.03078219 RMS(Int)= 0.00157395 Iteration 2 RMS(Cart)= 0.00121387 RMS(Int)= 0.00090679 Iteration 3 RMS(Cart)= 0.00000189 RMS(Int)= 0.00090678 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05085 -0.00088 0.00000 -0.00012 -0.00008 2.05077 R2 2.04536 0.00000 0.00000 0.00168 0.00168 2.04704 R3 2.55711 0.00039 0.00000 0.01655 0.01659 2.57370 R4 4.15740 0.02009 0.00000 -0.12427 -0.12432 4.03308 R5 4.36793 0.00427 0.00000 -0.02463 -0.02473 4.34320 R6 2.06024 0.00000 0.00000 -0.00107 -0.00107 2.05917 R7 2.73440 0.00115 0.00000 -0.02276 -0.02249 2.71191 R8 2.06122 0.00000 0.00000 -0.00104 -0.00104 2.06018 R9 2.55221 0.00085 0.00000 0.01627 0.01651 2.56873 R10 2.04778 0.00031 0.00000 0.00072 0.00132 2.04910 R11 2.04301 0.00000 0.00000 0.00086 0.00086 2.04387 R12 4.34350 0.01474 0.00000 -0.17671 -0.17739 4.16611 R13 4.42001 0.00367 0.00000 -0.02882 -0.02839 4.39162 R14 4.13041 0.00179 0.00000 0.04330 0.04313 4.17354 R15 2.04462 0.00000 0.00000 0.00105 0.00105 2.04567 R16 2.04330 -0.00131 0.00000 -0.00006 0.00007 2.04337 R17 2.55194 -0.00118 0.00000 0.01968 0.01940 2.57133 R18 2.04692 -0.00001 0.00000 0.00082 0.00082 2.04773 R19 2.04775 0.00000 0.00000 0.00124 0.00124 2.04899 A1 1.97692 -0.00035 0.00000 -0.00342 -0.00485 1.97207 A2 2.14746 0.00121 0.00000 -0.00505 -0.00673 2.14073 A3 2.12901 -0.00006 0.00000 -0.01117 -0.01140 2.11761 A4 1.77448 0.00000 0.00000 -0.00673 -0.00679 1.76769 A5 1.72635 0.00328 0.00000 0.03710 0.03731 1.76366 A6 2.11246 0.00005 0.00000 -0.00564 -0.00536 2.10710 A7 2.12458 -0.00013 0.00000 -0.01233 -0.01331 2.11127 A8 2.03462 0.00015 0.00000 0.01321 0.01343 2.04805 A9 2.03336 -0.00010 0.00000 0.01306 0.01321 2.04657 A10 2.12771 0.00039 0.00000 -0.01279 -0.01358 2.11413 A11 2.11207 -0.00019 0.00000 -0.00496 -0.00487 2.10719 A12 2.15520 0.00021 0.00000 -0.01012 -0.01356 2.14164 A13 2.13418 -0.00020 0.00000 -0.00952 -0.00938 2.12480 A14 1.69004 0.00357 0.00000 0.04790 0.04858 1.73862 A15 1.97593 0.00020 0.00000 0.00435 0.00424 1.98017 A16 1.81837 -0.00030 0.00000 -0.03992 -0.04049 1.77788 A17 1.57840 0.00491 0.00000 -0.06858 -0.06791 1.51050 A18 1.45805 0.00075 0.00000 0.06769 0.06857 1.52662 A19 1.47721 -0.00107 0.00000 0.03790 0.03803 1.51524 A20 1.91651 -0.00032 0.00000 -0.00055 -0.00094 1.91557 A21 1.91512 -0.00014 0.00000 0.07661 0.07642 1.99154 A22 1.74071 0.00056 0.00000 -0.00672 -0.00588 1.73483 A23 1.99145 -0.00025 0.00000 0.00094 -0.00278 1.98868 A24 2.13572 -0.00082 0.00000 -0.01416 -0.01622 2.11950 A25 2.14046 0.00119 0.00000 -0.00623 -0.00662 2.13384 A26 1.91457 -0.00171 0.00000 0.00650 0.00614 1.92071 A27 1.49760 0.00038 0.00000 0.04522 0.04581 1.54341 A28 1.50297 0.00113 0.00000 0.06812 0.06906 1.57203 A29 1.71449 -0.00014 0.00000 0.00533 0.00594 1.72043 A30 1.22408 0.00050 0.00000 0.03891 0.03874 1.26283 A31 1.97553 -0.00025 0.00000 0.07226 0.07247 2.04800 A32 2.13378 0.00078 0.00000 -0.00998 -0.01160 2.12218 A33 2.12928 -0.00068 0.00000 -0.01632 -0.01901 2.11028 A34 1.99068 -0.00002 0.00000 -0.00431 -0.00814 1.98254 D1 -2.89423 -0.00337 0.00000 0.08665 0.08672 -2.80751 D2 0.41556 -0.00389 0.00000 0.11987 0.11951 0.53507 D3 -0.03005 0.00025 0.00000 -0.00354 -0.00333 -0.03338 D4 -3.00344 -0.00026 0.00000 0.02968 0.02946 -2.97398 D5 1.88695 0.00259 0.00000 0.01045 0.01041 1.89736 D6 -1.08645 0.00207 0.00000 0.04367 0.04321 -1.04324 D7 3.11656 -0.00052 0.00000 -0.00992 -0.01034 3.10623 D8 -1.02283 0.00021 0.00000 -0.00256 -0.00351 -1.02634 D9 0.97555 0.00003 0.00000 -0.01939 -0.01922 0.95633 D10 0.92721 -0.00165 0.00000 -0.00917 -0.00951 0.91770 D11 3.07101 -0.00092 0.00000 -0.00181 -0.00269 3.06832 D12 -1.21380 -0.00110 0.00000 -0.01864 -0.01840 -1.23220 D13 2.98495 0.00060 0.00000 -0.04286 -0.04268 2.94227 D14 -0.00613 -0.00016 0.00000 -0.00772 -0.00748 -0.01360 D15 0.00444 0.00011 0.00000 -0.00945 -0.00934 -0.00490 D16 -2.98663 -0.00064 0.00000 0.02569 0.02586 -2.96077 D17 -0.37324 0.00262 0.00000 -0.12743 -0.12691 -0.50015 D18 2.98421 0.00130 0.00000 -0.03670 -0.03658 2.94763 D19 1.03698 -0.00086 0.00000 -0.01833 -0.01775 1.01923 D20 2.92558 0.00182 0.00000 -0.09220 -0.09199 2.83359 D21 -0.00016 0.00050 0.00000 -0.00148 -0.00166 -0.00182 D22 -1.94739 -0.00165 0.00000 0.01689 0.01717 -1.93022 D23 1.97505 0.00052 0.00000 0.10397 0.10347 2.07852 D24 -1.36487 0.00168 0.00000 0.01923 0.01860 -1.34626 D25 1.24192 0.00098 0.00000 0.02147 0.02040 1.26232 D26 -3.03328 0.00078 0.00000 0.00543 0.00490 -3.02838 D27 -0.88969 0.00162 0.00000 0.01265 0.01213 -0.87756 D28 -0.95385 -0.00013 0.00000 0.02588 0.02561 -0.92824 D29 1.05415 -0.00033 0.00000 0.00985 0.01010 1.06425 D30 -3.08545 0.00051 0.00000 0.01706 0.01734 -3.06812 D31 2.16001 0.00020 0.00000 0.00029 0.00289 2.16289 D32 -0.01794 0.00028 0.00000 -0.00340 -0.00331 -0.02125 D33 -0.47255 0.00109 0.00000 -0.01064 -0.01053 -0.48308 D34 -1.72322 0.00063 0.00000 -0.06056 -0.06021 -1.78343 D35 1.69211 0.00024 0.00000 0.07965 0.07927 1.77138 D36 0.43536 -0.00029 0.00000 0.00505 0.00473 0.44009 D37 -0.01925 0.00052 0.00000 -0.00219 -0.00249 -0.02175 D38 -1.26992 0.00006 0.00000 -0.05211 -0.05217 -1.32209 D39 2.14541 -0.00032 0.00000 0.08810 0.08731 2.23271 D40 -1.67555 -0.00010 0.00000 -0.08209 -0.08178 -1.75733 D41 -2.13017 0.00071 0.00000 -0.08933 -0.08900 -2.21916 D42 2.90235 0.00025 0.00000 -0.13925 -0.13867 2.76368 D43 0.03450 -0.00014 0.00000 0.00096 0.00080 0.03530 D44 1.66584 -0.00077 0.00000 0.04145 0.04127 1.70710 D45 1.21123 0.00003 0.00000 0.03420 0.03405 1.24527 D46 -0.03944 -0.00043 0.00000 -0.01571 -0.01563 -0.05508 D47 -2.90730 -0.00081 0.00000 0.12449 0.12384 -2.78345 Item Value Threshold Converged? Maximum Force 0.020095 0.000450 NO RMS Force 0.002816 0.000300 NO Maximum Displacement 0.139968 0.001800 NO RMS Displacement 0.031026 0.001200 NO Predicted change in Energy= 6.770816D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.239291 0.484042 -0.014952 2 1 0 -1.492994 0.027169 0.936156 3 1 0 -1.603830 1.499948 -0.106962 4 6 0 -0.238614 0.015871 -0.811412 5 1 0 0.199218 0.646937 -1.584346 6 6 0 0.100441 -1.378477 -0.828471 7 1 0 0.771474 -1.719589 -1.617074 8 6 0 -0.555100 -2.270806 -0.039964 9 1 0 -0.999761 -1.996944 0.910330 10 1 0 -0.435872 -3.338156 -0.167803 11 6 0 -2.614675 -1.955263 -0.760307 12 1 0 -2.323979 -2.466569 -1.669108 13 1 0 -2.929768 -2.617566 0.034229 14 6 0 -2.904893 -0.625890 -0.755691 15 1 0 -3.510890 -0.179848 0.024073 16 1 0 -2.883797 -0.047995 -1.672893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085221 0.000000 3 H 1.083245 1.808164 0.000000 4 C 1.361942 2.151183 2.136012 0.000000 5 H 2.135144 3.098488 2.482191 1.089664 0.000000 6 C 2.434270 2.762025 3.422053 1.435081 2.164118 7 H 3.386142 3.833792 4.276438 2.163606 2.434953 8 C 2.838649 2.667048 3.914449 2.433966 3.386346 9 H 2.658724 2.083501 3.691617 2.755933 3.827672 10 H 3.908713 3.696166 4.977456 3.420912 4.276786 11 C 2.897835 2.840104 3.658846 3.087661 3.920266 12 H 3.552307 3.700901 4.323445 3.353640 4.008445 13 H 3.532719 3.142039 4.328044 3.859068 4.802845 14 C 2.134216 2.298324 2.575423 2.742993 3.455758 15 H 2.366946 2.224107 2.544752 3.382917 4.127407 16 H 2.395044 2.957553 2.546877 2.782665 3.161607 6 7 8 9 10 6 C 0.000000 7 H 1.090201 0.000000 8 C 1.359312 2.133287 0.000000 9 H 2.148575 3.098705 1.084336 0.000000 10 H 2.136458 2.485523 1.081569 1.810854 0.000000 11 C 2.776541 3.500799 2.204611 2.323943 2.647760 12 H 2.787189 3.184731 2.412750 2.937278 2.564864 13 H 3.385522 4.151187 2.400998 2.208540 2.603764 14 C 3.098987 3.931136 2.956272 2.878358 3.714575 15 H 3.899391 4.837644 3.621173 3.223826 4.412194 16 H 3.374746 4.019745 3.609734 3.744467 4.368385 11 12 13 14 15 11 C 0.000000 12 H 1.082524 0.000000 13 H 1.081303 1.814150 0.000000 14 C 1.360692 2.135391 2.142747 0.000000 15 H 2.137885 3.082972 2.506047 1.083613 0.000000 16 H 2.131411 2.482522 3.085299 1.084281 1.813925 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 0.185763 1.443186 0.508860 2 1 0 -0.118184 1.013134 1.457741 3 1 0 -0.086459 2.487080 0.410871 4 6 0 1.150162 0.886223 -0.275113 5 1 0 1.650871 1.474000 -1.043993 6 6 0 1.364789 -0.532677 -0.285830 7 1 0 2.012000 -0.933923 -1.065995 8 6 0 0.623963 -1.361410 0.496542 9 1 0 0.194431 -1.046714 1.441133 10 1 0 0.649814 -2.435466 0.371935 11 6 0 -1.391288 -0.867047 -0.248223 12 1 0 -1.136574 -1.404535 -1.152704 13 1 0 -1.772754 -1.496727 0.543737 14 6 0 -1.562876 0.482782 -0.249269 15 1 0 -2.135931 0.982774 0.522633 16 1 0 -1.480298 1.054033 -1.167157 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3934187 3.7731888 2.4055243 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7195117481 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jag115\Desktop\transition_state_lab\one\butadiene_ethene_opt_ts_pm6_mo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999013 0.000947 0.005924 0.044005 Ang= 5.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111216688333 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011292982 0.011095395 0.007821614 2 1 -0.000118689 -0.000661320 0.000190687 3 1 0.000038940 0.000084210 0.000006132 4 6 0.000909882 -0.003908459 -0.002329558 5 1 0.000243698 -0.000130358 -0.000002049 6 6 -0.000654117 0.003786913 -0.002301909 7 1 0.000151384 0.000248051 0.000001823 8 6 0.012263653 -0.004135003 0.006343869 9 1 -0.000445750 -0.000057601 0.000097743 10 1 0.000331347 -0.000120278 0.000395575 11 6 -0.012726291 -0.001372688 -0.005449897 12 1 0.001600176 -0.000137228 0.000277246 13 1 0.000418645 0.000110787 0.000694761 14 6 -0.016675757 -0.006465454 -0.007246079 15 1 0.001356186 0.000553302 0.000984400 16 1 0.002013711 0.001109731 0.000515642 ------------------------------------------------------------------- Cartesian Forces: Max 0.016675757 RMS 0.004873891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012178525 RMS 0.001867678 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01621 0.00155 0.00519 0.00774 0.01048 Eigenvalues --- 0.01103 0.01277 0.01471 0.01623 0.01855 Eigenvalues --- 0.02037 0.02111 0.02533 0.02584 0.03053 Eigenvalues --- 0.03314 0.03942 0.04225 0.04583 0.05424 Eigenvalues --- 0.05810 0.06074 0.06478 0.07990 0.08943 Eigenvalues --- 0.10750 0.10990 0.12057 0.21888 0.22767 Eigenvalues --- 0.25154 0.26078 0.26412 0.27110 0.27290 Eigenvalues --- 0.27387 0.27677 0.27923 0.40145 0.61883 Eigenvalues --- 0.63292 0.71224 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D17 D1 1 0.51859 0.48368 -0.25081 0.21696 -0.19751 D42 D47 D20 A17 D23 1 0.19064 -0.18922 0.16844 0.15839 -0.13568 RFO step: Lambda0=9.343749291D-03 Lambda=-1.40346824D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.656 Iteration 1 RMS(Cart)= 0.02542988 RMS(Int)= 0.00119344 Iteration 2 RMS(Cart)= 0.00089205 RMS(Int)= 0.00070309 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00070309 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05077 -0.00030 0.00000 0.00136 0.00201 2.05278 R2 2.04704 0.00007 0.00000 0.00109 0.00109 2.04813 R3 2.57370 0.00290 0.00000 0.02573 0.02572 2.59942 R4 4.03308 0.01218 0.00000 -0.14309 -0.14303 3.89005 R5 4.34320 0.00322 0.00000 0.00468 0.00424 4.34745 R6 2.05917 0.00002 0.00000 -0.00061 -0.00061 2.05856 R7 2.71191 -0.00124 0.00000 -0.03587 -0.03579 2.67612 R8 2.06018 0.00001 0.00000 -0.00065 -0.00065 2.05953 R9 2.56873 0.00316 0.00000 0.02502 0.02511 2.59384 R10 2.04910 0.00016 0.00000 0.00089 0.00198 2.05108 R11 2.04387 0.00011 0.00000 0.00128 0.00128 2.04515 R12 4.16611 0.00921 0.00000 -0.18568 -0.18577 3.98034 R13 4.39162 0.00274 0.00000 -0.00256 -0.00292 4.38869 R14 4.17354 0.00121 0.00000 0.07799 0.07798 4.25152 R15 2.04567 0.00026 0.00000 0.00062 0.00062 2.04629 R16 2.04337 -0.00024 0.00000 0.00116 0.00110 2.04446 R17 2.57133 0.00308 0.00000 0.02983 0.02974 2.60108 R18 2.04773 0.00018 0.00000 0.00144 0.00144 2.04917 R19 2.04899 0.00019 0.00000 0.00093 0.00093 2.04992 A1 1.97207 -0.00004 0.00000 -0.00132 -0.00299 1.96908 A2 2.14073 0.00064 0.00000 -0.01219 -0.01365 2.12709 A3 2.11761 0.00030 0.00000 -0.01306 -0.01348 2.10413 A4 1.76769 0.00022 0.00000 0.00370 0.00372 1.77140 A5 1.76366 0.00085 0.00000 0.00748 0.00746 1.77112 A6 2.10710 -0.00005 0.00000 -0.00806 -0.00794 2.09916 A7 2.11127 0.00061 0.00000 -0.01006 -0.01035 2.10092 A8 2.04805 -0.00039 0.00000 0.01579 0.01589 2.06393 A9 2.04657 -0.00042 0.00000 0.01560 0.01565 2.06223 A10 2.11413 0.00068 0.00000 -0.01072 -0.01094 2.10319 A11 2.10719 -0.00010 0.00000 -0.00767 -0.00763 2.09956 A12 2.14164 0.00031 0.00000 -0.01100 -0.01375 2.12788 A13 2.12480 0.00012 0.00000 -0.01354 -0.01399 2.11081 A14 1.73862 0.00118 0.00000 0.01745 0.01746 1.75608 A15 1.98017 -0.00006 0.00000 0.00065 -0.00031 1.97986 A16 1.77788 0.00017 0.00000 -0.01574 -0.01590 1.76198 A17 1.51050 0.00295 0.00000 -0.08166 -0.08095 1.42954 A18 1.52662 -0.00004 0.00000 0.05500 0.05598 1.58260 A19 1.51524 -0.00076 0.00000 0.04362 0.04351 1.55876 A20 1.91557 -0.00037 0.00000 0.00122 0.00118 1.91674 A21 1.99154 -0.00057 0.00000 0.06058 0.06002 2.05156 A22 1.73483 0.00023 0.00000 -0.00473 -0.00376 1.73107 A23 1.98868 -0.00019 0.00000 -0.00099 -0.00409 1.98459 A24 2.11950 -0.00021 0.00000 -0.01255 -0.01426 2.10524 A25 2.13384 0.00075 0.00000 -0.01607 -0.01680 2.11704 A26 1.92071 -0.00108 0.00000 0.00598 0.00587 1.92658 A27 1.54341 -0.00022 0.00000 0.03614 0.03625 1.57966 A28 1.57203 -0.00009 0.00000 0.04339 0.04416 1.61619 A29 1.72043 -0.00019 0.00000 0.00336 0.00401 1.72444 A30 1.26283 -0.00010 0.00000 0.03149 0.03177 1.29460 A31 2.04800 -0.00083 0.00000 0.04572 0.04539 2.09339 A32 2.12218 0.00071 0.00000 -0.01582 -0.01667 2.10551 A33 2.11028 -0.00002 0.00000 -0.01274 -0.01409 2.09619 A34 1.98254 -0.00014 0.00000 -0.00402 -0.00592 1.97662 D1 -2.80751 -0.00252 0.00000 0.09056 0.09052 -2.71699 D2 0.53507 -0.00350 0.00000 0.10253 0.10231 0.63738 D3 -0.03338 0.00048 0.00000 0.00096 0.00117 -0.03221 D4 -2.97398 -0.00050 0.00000 0.01293 0.01296 -2.96102 D5 1.89736 0.00151 0.00000 0.00528 0.00522 1.90257 D6 -1.04324 0.00053 0.00000 0.01725 0.01700 -1.02624 D7 3.10623 -0.00037 0.00000 -0.00953 -0.00990 3.09633 D8 -1.02634 0.00008 0.00000 -0.01034 -0.01099 -1.03733 D9 0.95633 -0.00005 0.00000 -0.01602 -0.01614 0.94018 D10 0.91770 -0.00111 0.00000 0.00041 0.00049 0.91819 D11 3.06832 -0.00066 0.00000 -0.00040 -0.00060 3.06772 D12 -1.23220 -0.00079 0.00000 -0.00608 -0.00575 -1.23795 D13 2.94227 0.00105 0.00000 -0.02005 -0.02002 2.92225 D14 -0.01360 0.00006 0.00000 -0.00257 -0.00249 -0.01609 D15 -0.00490 0.00007 0.00000 -0.00592 -0.00589 -0.01078 D16 -2.96077 -0.00092 0.00000 0.01155 0.01165 -2.94912 D17 -0.50015 0.00263 0.00000 -0.11045 -0.11023 -0.61038 D18 2.94763 0.00114 0.00000 -0.01299 -0.01305 2.93458 D19 1.01923 0.00002 0.00000 -0.00044 0.00002 1.01925 D20 2.83359 0.00163 0.00000 -0.09480 -0.09477 2.73882 D21 -0.00182 0.00014 0.00000 0.00265 0.00242 0.00060 D22 -1.93022 -0.00098 0.00000 0.01521 0.01548 -1.91474 D23 2.07852 -0.00080 0.00000 0.07242 0.07243 2.15095 D24 -1.34626 0.00060 0.00000 -0.01981 -0.02009 -1.36635 D25 1.26232 0.00062 0.00000 0.00350 0.00260 1.26491 D26 -3.02838 0.00048 0.00000 -0.00514 -0.00540 -3.03378 D27 -0.87756 0.00093 0.00000 -0.00509 -0.00558 -0.88314 D28 -0.92824 -0.00003 0.00000 0.01718 0.01696 -0.91128 D29 1.06425 -0.00016 0.00000 0.00854 0.00896 1.07322 D30 -3.06812 0.00028 0.00000 0.00859 0.00878 -3.05933 D31 2.16289 0.00023 0.00000 0.00858 0.01017 2.17306 D32 -0.02125 0.00016 0.00000 0.00046 0.00064 -0.02061 D33 -0.48308 0.00061 0.00000 -0.00272 -0.00176 -0.48484 D34 -1.78343 0.00085 0.00000 -0.04192 -0.04116 -1.82459 D35 1.77138 -0.00071 0.00000 0.05333 0.05364 1.82502 D36 0.44009 -0.00014 0.00000 0.00496 0.00393 0.44402 D37 -0.02175 0.00030 0.00000 0.00177 0.00153 -0.02021 D38 -1.32209 0.00055 0.00000 -0.03743 -0.03787 -1.35996 D39 2.23271 -0.00101 0.00000 0.05783 0.05693 2.28965 D40 -1.75733 0.00056 0.00000 -0.06390 -0.06402 -1.82135 D41 -2.21916 0.00100 0.00000 -0.06708 -0.06642 -2.28558 D42 2.76368 0.00125 0.00000 -0.10628 -0.10582 2.65786 D43 0.03530 -0.00031 0.00000 -0.01103 -0.01102 0.02428 D44 1.70710 -0.00071 0.00000 0.04927 0.04868 1.75578 D45 1.24527 -0.00027 0.00000 0.04608 0.04628 1.29155 D46 -0.05508 -0.00002 0.00000 0.00688 0.00687 -0.04820 D47 -2.78345 -0.00158 0.00000 0.10214 0.10168 -2.68178 Item Value Threshold Converged? Maximum Force 0.012179 0.000450 NO RMS Force 0.001868 0.000300 NO Maximum Displacement 0.103387 0.001800 NO RMS Displacement 0.025466 0.001200 NO Predicted change in Energy= 4.221604D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.265613 0.468356 -0.020443 2 1 0 -1.465504 0.047378 0.960800 3 1 0 -1.629831 1.483850 -0.124316 4 6 0 -0.238883 0.009205 -0.812373 5 1 0 0.198336 0.654383 -1.573457 6 6 0 0.089368 -1.368231 -0.831937 7 1 0 0.757977 -1.726522 -1.614481 8 6 0 -0.599275 -2.259783 -0.047761 9 1 0 -0.967340 -1.992257 0.937643 10 1 0 -0.490582 -3.326910 -0.191588 11 6 0 -2.562047 -1.959092 -0.750354 12 1 0 -2.322540 -2.468127 -1.675602 13 1 0 -2.927054 -2.617614 0.026556 14 6 0 -2.858533 -0.614978 -0.746060 15 1 0 -3.504551 -0.194032 0.016393 16 1 0 -2.876258 -0.058763 -1.677212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086285 0.000000 3 H 1.083824 1.807742 0.000000 4 C 1.375553 2.156431 2.140733 0.000000 5 H 2.142336 3.091808 2.475928 1.089341 0.000000 6 C 2.422301 2.763237 3.404517 1.416143 2.157010 7 H 3.384281 3.837012 4.269509 2.156353 2.446138 8 C 2.808468 2.662807 3.883645 2.421327 3.384715 9 H 2.657351 2.099718 3.694587 2.756639 3.830030 10 H 3.877371 3.696525 4.944273 3.402704 4.270230 11 C 2.847107 2.855937 3.621436 3.045510 3.889405 12 H 3.532644 3.743379 4.301681 3.350219 4.014389 13 H 3.505112 3.179800 4.304365 3.851006 4.799383 14 C 2.058526 2.300569 2.510250 2.693802 3.411791 15 H 2.335158 2.260066 2.519854 3.375314 4.118108 16 H 2.370003 2.993426 2.518873 2.776385 3.157922 6 7 8 9 10 6 C 0.000000 7 H 1.089856 0.000000 8 C 1.372599 2.140353 0.000000 9 H 2.153475 3.092033 1.085386 0.000000 10 H 2.140751 2.478864 1.082248 1.812115 0.000000 11 C 2.717678 3.438512 2.106307 2.322397 2.544428 12 H 2.781877 3.169116 2.379688 2.981957 2.509158 13 H 3.375910 4.131162 2.356294 2.249807 2.546976 14 C 3.043827 3.881859 2.880496 2.882424 3.642693 15 H 3.874876 4.814294 3.565400 3.243418 4.352264 16 H 3.350243 3.999128 3.561496 3.770920 4.310373 11 12 13 14 15 11 C 0.000000 12 H 1.082850 0.000000 13 H 1.081883 1.812491 0.000000 14 C 1.376432 2.141378 2.147599 0.000000 15 H 2.142814 3.071076 2.491457 1.084376 0.000000 16 H 2.137532 2.472174 3.074594 1.084773 1.811449 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 0.217371 1.421646 0.502123 2 1 0 -0.057413 1.036437 1.479939 3 1 0 -0.004983 2.476273 0.388125 4 6 0 1.189256 0.824739 -0.266828 5 1 0 1.724734 1.401422 -1.020064 6 6 0 1.329923 -0.584370 -0.276125 7 1 0 1.960356 -1.033228 -1.043502 8 6 0 0.511796 -1.371339 0.495481 9 1 0 0.162754 -1.051692 1.472240 10 1 0 0.479166 -2.444137 0.356562 11 6 0 -1.377930 -0.813667 -0.249143 12 1 0 -1.189921 -1.355070 -1.167892 13 1 0 -1.843983 -1.413182 0.521472 14 6 0 -1.491286 0.558079 -0.254361 15 1 0 -2.090511 1.065888 0.493255 16 1 0 -1.414975 1.106764 -1.187021 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4423489 3.9134225 2.4743654 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3822437310 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jag115\Desktop\transition_state_lab\one\butadiene_ethene_opt_ts_pm6_mo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999727 0.000881 0.005123 0.022769 Ang= 2.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.113032264114 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012108031 0.002429306 0.004756792 2 1 0.001145115 0.000013177 0.001047398 3 1 0.000403963 0.000522751 0.000345290 4 6 0.009215303 -0.012527255 -0.007669723 5 1 0.000760705 0.000084801 0.000449861 6 6 0.002941576 0.015717432 -0.007636594 7 1 0.000842484 0.000294951 0.000539902 8 6 -0.010974446 -0.007367019 0.004277753 9 1 0.000889552 -0.000077636 0.000952378 10 1 0.001030634 -0.000452804 0.000872676 11 6 0.008309067 -0.013662271 0.001395169 12 1 0.000241378 -0.000281948 -0.000751823 13 1 -0.001346097 -0.000221303 0.000483439 14 6 -0.001541259 0.015003028 0.000796516 15 1 -0.000466251 -0.000032714 0.000568633 16 1 0.000656306 0.000557501 -0.000427668 ------------------------------------------------------------------- Cartesian Forces: Max 0.015717432 RMS 0.005555428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014037110 RMS 0.002449151 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.06372 0.00158 0.00569 0.00772 0.01095 Eigenvalues --- 0.01119 0.01302 0.01477 0.01624 0.01855 Eigenvalues --- 0.02030 0.02100 0.02534 0.02682 0.03042 Eigenvalues --- 0.03326 0.03940 0.04219 0.04764 0.05408 Eigenvalues --- 0.05798 0.06183 0.06427 0.07946 0.08958 Eigenvalues --- 0.10734 0.10980 0.12042 0.21800 0.22701 Eigenvalues --- 0.25115 0.26076 0.26405 0.27099 0.27284 Eigenvalues --- 0.27374 0.27675 0.27919 0.39623 0.61863 Eigenvalues --- 0.63256 0.70144 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D1 D17 1 -0.54733 -0.51294 0.22757 0.20135 -0.19626 A17 D20 D47 D42 R7 1 -0.17125 -0.17087 0.15639 -0.15413 -0.12638 RFO step: Lambda0=1.358289140D-03 Lambda=-1.45831144D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01602834 RMS(Int)= 0.00025912 Iteration 2 RMS(Cart)= 0.00023456 RMS(Int)= 0.00012251 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00012251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05278 0.00063 0.00000 -0.00027 -0.00031 2.05247 R2 2.04813 0.00032 0.00000 -0.00250 -0.00250 2.04563 R3 2.59942 0.01194 0.00000 0.00679 0.00680 2.60622 R4 3.89005 -0.00354 0.00000 0.08975 0.08981 3.97986 R5 4.34745 0.00042 0.00000 0.05655 0.05648 4.40393 R6 2.05856 0.00004 0.00000 0.00095 0.00095 2.05951 R7 2.67612 -0.00771 0.00000 -0.00919 -0.00911 2.66701 R8 2.05953 0.00003 0.00000 0.00057 0.00057 2.06010 R9 2.59384 0.01236 0.00000 0.00813 0.00820 2.60203 R10 2.05108 0.00038 0.00000 -0.00048 -0.00047 2.05061 R11 2.04515 0.00043 0.00000 -0.00088 -0.00088 2.04427 R12 3.98034 -0.00365 0.00000 0.05583 0.05575 4.03610 R13 4.38869 -0.00053 0.00000 0.03863 0.03867 4.42736 R14 4.25152 0.00035 0.00000 0.05464 0.05465 4.30617 R15 2.04629 0.00083 0.00000 -0.00004 -0.00004 2.04625 R16 2.04446 0.00123 0.00000 0.00108 0.00107 2.04554 R17 2.60108 0.01404 0.00000 0.00678 0.00670 2.60778 R18 2.04917 0.00066 0.00000 -0.00124 -0.00124 2.04793 R19 2.04992 0.00064 0.00000 -0.00144 -0.00144 2.04849 A1 1.96908 0.00004 0.00000 0.00912 0.00896 1.97804 A2 2.12709 -0.00077 0.00000 -0.00254 -0.00286 2.12423 A3 2.10413 0.00028 0.00000 0.00458 0.00467 2.10879 A4 1.77140 0.00046 0.00000 0.01263 0.01255 1.78395 A5 1.77112 -0.00110 0.00000 -0.02493 -0.02487 1.74625 A6 2.09916 -0.00016 0.00000 -0.00344 -0.00354 2.09562 A7 2.10092 0.00097 0.00000 0.00946 0.00922 2.11014 A8 2.06393 -0.00064 0.00000 -0.00031 -0.00040 2.06354 A9 2.06223 -0.00053 0.00000 0.00048 0.00041 2.06263 A10 2.10319 0.00075 0.00000 0.00782 0.00766 2.11086 A11 2.09956 -0.00007 0.00000 -0.00340 -0.00350 2.09606 A12 2.12788 -0.00027 0.00000 0.00042 0.00031 2.12819 A13 2.11081 0.00032 0.00000 0.00088 0.00102 2.11183 A14 1.75608 -0.00097 0.00000 -0.01859 -0.01860 1.73748 A15 1.97986 -0.00037 0.00000 0.00003 0.00000 1.97986 A16 1.76198 0.00053 0.00000 0.02203 0.02198 1.78396 A17 1.42954 -0.00111 0.00000 0.00422 0.00423 1.43377 A18 1.58260 0.00003 0.00000 -0.01720 -0.01717 1.56543 A19 1.55876 0.00053 0.00000 0.00359 0.00365 1.56240 A20 1.91674 -0.00036 0.00000 0.00042 0.00036 1.91710 A21 2.05156 0.00021 0.00000 -0.01952 -0.01959 2.03197 A22 1.73107 -0.00038 0.00000 -0.00333 -0.00327 1.72780 A23 1.98459 0.00018 0.00000 0.00686 0.00682 1.99140 A24 2.10524 0.00004 0.00000 0.00374 0.00364 2.10887 A25 2.11704 -0.00027 0.00000 -0.00488 -0.00482 2.11221 A26 1.92658 -0.00048 0.00000 -0.00561 -0.00565 1.92094 A27 1.57966 0.00036 0.00000 -0.00995 -0.00982 1.56984 A28 1.61619 -0.00015 0.00000 -0.03581 -0.03569 1.58050 A29 1.72444 -0.00063 0.00000 -0.00375 -0.00368 1.72076 A30 1.29460 0.00037 0.00000 -0.00429 -0.00439 1.29021 A31 2.09339 0.00004 0.00000 -0.04093 -0.04089 2.05250 A32 2.10551 -0.00007 0.00000 0.00302 0.00276 2.10827 A33 2.09619 0.00012 0.00000 0.00982 0.00921 2.10540 A34 1.97662 0.00010 0.00000 0.01200 0.01139 1.98801 D1 -2.71699 0.00113 0.00000 -0.01727 -0.01720 -2.73419 D2 0.63738 0.00027 0.00000 -0.04852 -0.04852 0.58886 D3 -0.03221 -0.00003 0.00000 0.01415 0.01413 -0.01807 D4 -2.96102 -0.00088 0.00000 -0.01710 -0.01719 -2.97821 D5 1.90257 -0.00011 0.00000 0.01419 0.01410 1.91667 D6 -1.02624 -0.00097 0.00000 -0.01706 -0.01722 -1.04346 D7 3.09633 -0.00012 0.00000 -0.00262 -0.00265 3.09367 D8 -1.03733 -0.00015 0.00000 -0.00521 -0.00536 -1.04270 D9 0.94018 -0.00004 0.00000 0.00523 0.00514 0.94532 D10 0.91819 -0.00017 0.00000 -0.00284 -0.00283 0.91536 D11 3.06772 -0.00021 0.00000 -0.00543 -0.00554 3.06218 D12 -1.23795 -0.00009 0.00000 0.00501 0.00496 -1.23299 D13 2.92225 0.00098 0.00000 0.03602 0.03618 2.95842 D14 -0.01609 0.00017 0.00000 0.00943 0.00949 -0.00660 D15 -0.01078 0.00009 0.00000 0.00580 0.00582 -0.00496 D16 -2.94912 -0.00072 0.00000 -0.02080 -0.02086 -2.96999 D17 -0.61038 -0.00016 0.00000 0.03346 0.03352 -0.57686 D18 2.93458 0.00090 0.00000 0.02948 0.02955 2.96413 D19 1.01925 0.00079 0.00000 0.01495 0.01507 1.03432 D20 2.73882 -0.00095 0.00000 0.00580 0.00584 2.74466 D21 0.00060 0.00011 0.00000 0.00183 0.00187 0.00246 D22 -1.91474 0.00001 0.00000 -0.01271 -0.01261 -1.92735 D23 2.15095 -0.00010 0.00000 -0.02749 -0.02751 2.12345 D24 -1.36635 -0.00094 0.00000 -0.02361 -0.02360 -1.38995 D25 1.26491 0.00011 0.00000 -0.01536 -0.01538 1.24953 D26 -3.03378 0.00029 0.00000 -0.00834 -0.00840 -3.04218 D27 -0.88314 0.00014 0.00000 -0.01202 -0.01201 -0.89515 D28 -0.91128 -0.00008 0.00000 -0.01750 -0.01743 -0.92871 D29 1.07322 0.00011 0.00000 -0.01048 -0.01045 1.06277 D30 -3.05933 -0.00004 0.00000 -0.01416 -0.01406 -3.07339 D31 2.17306 0.00037 0.00000 -0.00706 -0.00698 2.16608 D32 -0.02061 0.00001 0.00000 0.00888 0.00890 -0.01171 D33 -0.48484 -0.00001 0.00000 0.01682 0.01671 -0.46814 D34 -1.82459 -0.00008 0.00000 0.02390 0.02389 -1.80070 D35 1.82502 -0.00046 0.00000 -0.03553 -0.03566 1.78935 D36 0.44402 0.00017 0.00000 0.00161 0.00169 0.44571 D37 -0.02021 0.00015 0.00000 0.00956 0.00950 -0.01072 D38 -1.35996 0.00009 0.00000 0.01663 0.01668 -1.34328 D39 2.28965 -0.00029 0.00000 -0.04280 -0.04287 2.24677 D40 -1.82135 0.00021 0.00000 0.02850 0.02858 -1.79277 D41 -2.28558 0.00019 0.00000 0.03645 0.03639 -2.24919 D42 2.65786 0.00012 0.00000 0.04352 0.04357 2.70143 D43 0.02428 -0.00026 0.00000 -0.01591 -0.01598 0.00830 D44 1.75578 0.00030 0.00000 0.01133 0.01139 1.76717 D45 1.29155 0.00028 0.00000 0.01927 0.01919 1.31074 D46 -0.04820 0.00021 0.00000 0.02634 0.02638 -0.02182 D47 -2.68178 -0.00017 0.00000 -0.03308 -0.03318 -2.71495 Item Value Threshold Converged? Maximum Force 0.014037 0.000450 NO RMS Force 0.002449 0.000300 NO Maximum Displacement 0.060546 0.001800 NO RMS Displacement 0.016017 0.001200 NO Predicted change in Energy=-5.453855D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252796 0.484516 -0.010892 2 1 0 -1.456584 0.048284 0.962676 3 1 0 -1.604938 1.503688 -0.106268 4 6 0 -0.246920 0.005380 -0.823730 5 1 0 0.192916 0.648982 -1.585361 6 6 0 0.080034 -1.367456 -0.839696 7 1 0 0.755278 -1.726863 -1.616431 8 6 0 -0.590831 -2.264394 -0.038823 9 1 0 -0.968816 -1.988650 0.940266 10 1 0 -0.458542 -3.330694 -0.164324 11 6 0 -2.578428 -1.967471 -0.761996 12 1 0 -2.312072 -2.470228 -1.683306 13 1 0 -2.948698 -2.628450 0.011120 14 6 0 -2.883832 -0.621738 -0.753444 15 1 0 -3.518576 -0.201742 0.018017 16 1 0 -2.869524 -0.046298 -1.672002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086122 0.000000 3 H 1.082503 1.811864 0.000000 4 C 1.379153 2.157864 2.145668 0.000000 5 H 2.143848 3.094217 2.480023 1.089844 0.000000 6 C 2.427581 2.759358 3.408888 1.411323 2.152854 7 H 3.391211 3.833441 4.276408 2.152542 2.441691 8 C 2.827628 2.664771 3.902743 2.426155 3.390250 9 H 2.664938 2.094641 3.700852 2.758436 3.832168 10 H 3.900027 3.699150 4.968787 3.407197 4.275695 11 C 2.886815 2.880329 3.664234 3.054813 3.899244 12 H 3.556620 3.751797 4.333485 3.336519 4.001753 13 H 3.545014 3.208858 4.346727 3.864407 4.812489 14 C 2.106053 2.330458 2.563560 2.711369 3.431208 15 H 2.367603 2.281820 2.566310 3.384549 4.131552 16 H 2.377995 2.991132 2.540306 2.756862 3.141569 6 7 8 9 10 6 C 0.000000 7 H 1.090158 0.000000 8 C 1.376936 2.142381 0.000000 9 H 2.157366 3.094791 1.085137 0.000000 10 H 2.144876 2.480776 1.081780 1.811513 0.000000 11 C 2.726440 3.449862 2.135810 2.342860 2.590271 12 H 2.765855 3.156850 2.389427 2.986534 2.546229 13 H 3.389279 4.145024 2.386329 2.278725 2.593223 14 C 3.057455 3.899893 2.909785 2.899032 3.683414 15 H 3.878730 4.823198 3.581822 3.247284 4.380342 16 H 3.337377 3.995820 3.574866 3.769531 4.344328 11 12 13 14 15 11 C 0.000000 12 H 1.082830 0.000000 13 H 1.082452 1.816977 0.000000 14 C 1.379979 2.146734 2.148409 0.000000 15 H 2.147114 3.081587 2.492734 1.083719 0.000000 16 H 2.145636 2.487230 3.083290 1.084013 1.817029 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 0.277706 1.429756 0.511221 2 1 0 -0.008714 1.038718 1.483185 3 1 0 0.095916 2.491660 0.405752 4 6 0 1.205648 0.789317 -0.283025 5 1 0 1.755149 1.348447 -1.040113 6 6 0 1.307308 -0.618332 -0.287783 7 1 0 1.927715 -1.087110 -1.051843 8 6 0 0.488395 -1.390007 0.505850 9 1 0 0.144722 -1.050288 1.477448 10 1 0 0.449047 -2.464527 0.387084 11 6 0 -1.413977 -0.781804 -0.250952 12 1 0 -1.217934 -1.327193 -1.165633 13 1 0 -1.897808 -1.369210 0.518830 14 6 0 -1.498625 0.595575 -0.253139 15 1 0 -2.069221 1.117590 0.506050 16 1 0 -1.377602 1.154894 -1.173791 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3917557 3.8583315 2.4489612 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9772570129 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jag115\Desktop\transition_state_lab\one\butadiene_ethene_opt_ts_pm6_mo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000729 -0.003009 0.013504 Ang= 1.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112876696667 A.U. after 15 cycles NFock= 14 Conv=0.21D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001492796 0.000594264 0.000832871 2 1 -0.000251677 -0.000084293 -0.000311157 3 1 -0.000219658 -0.000230888 -0.000025802 4 6 -0.000167042 0.001388564 0.000011384 5 1 -0.000111764 -0.000026770 -0.000143271 6 6 0.000632216 -0.000738244 -0.000486442 7 1 -0.000062969 0.000001526 -0.000102172 8 6 0.000466849 -0.000475959 0.000775629 9 1 -0.000407987 0.000013665 -0.000238877 10 1 -0.000175136 -0.000006373 0.000097748 11 6 -0.001215149 -0.000174582 -0.000392178 12 1 0.000610837 0.000099075 0.000096678 13 1 0.000472208 0.000065158 0.000229997 14 6 -0.002281148 -0.000593230 -0.000756122 15 1 0.000674458 0.000129849 0.000213234 16 1 0.000543166 0.000038237 0.000198481 ------------------------------------------------------------------- Cartesian Forces: Max 0.002281148 RMS 0.000601285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001107880 RMS 0.000220658 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07116 0.00165 0.00613 0.00833 0.01046 Eigenvalues --- 0.01101 0.01310 0.01477 0.01636 0.01850 Eigenvalues --- 0.02074 0.02251 0.02541 0.02666 0.03109 Eigenvalues --- 0.03351 0.03984 0.04220 0.04770 0.05414 Eigenvalues --- 0.05807 0.06172 0.06440 0.07972 0.09051 Eigenvalues --- 0.10749 0.10996 0.12056 0.21817 0.22712 Eigenvalues --- 0.25114 0.26077 0.26408 0.27102 0.27284 Eigenvalues --- 0.27372 0.27676 0.27917 0.39754 0.61876 Eigenvalues --- 0.63260 0.70041 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D1 D17 1 0.55474 0.50047 -0.23083 -0.19979 0.19393 A17 D42 D20 D47 R7 1 0.16379 0.16337 0.16322 -0.16000 0.12873 RFO step: Lambda0=3.029545847D-05 Lambda=-4.00340498D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00713297 RMS(Int)= 0.00004465 Iteration 2 RMS(Cart)= 0.00003668 RMS(Int)= 0.00001697 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05247 -0.00012 0.00000 -0.00056 -0.00057 2.05191 R2 2.04563 -0.00014 0.00000 -0.00065 -0.00065 2.04498 R3 2.60622 -0.00004 0.00000 0.00201 0.00201 2.60824 R4 3.97986 0.00103 0.00000 0.00146 0.00147 3.98133 R5 4.40393 0.00000 0.00000 -0.00078 -0.00079 4.40313 R6 2.05951 0.00004 0.00000 -0.00057 -0.00057 2.05894 R7 2.66701 0.00111 0.00000 0.00021 0.00022 2.66723 R8 2.06010 0.00003 0.00000 -0.00083 -0.00083 2.05927 R9 2.60203 0.00072 0.00000 0.00388 0.00389 2.60593 R10 2.05061 -0.00003 0.00000 0.00073 0.00076 2.05137 R11 2.04427 -0.00003 0.00000 -0.00018 -0.00018 2.04409 R12 4.03610 0.00050 0.00000 -0.03100 -0.03103 4.00507 R13 4.42736 0.00006 0.00000 -0.01195 -0.01197 4.41540 R14 4.30617 -0.00021 0.00000 -0.00421 -0.00418 4.30199 R15 2.04625 0.00002 0.00000 0.00045 0.00045 2.04670 R16 2.04554 -0.00007 0.00000 0.00018 0.00019 2.04572 R17 2.60778 0.00015 0.00000 0.00289 0.00288 2.61066 R18 2.04793 -0.00019 0.00000 -0.00113 -0.00113 2.04680 R19 2.04849 -0.00014 0.00000 -0.00065 -0.00065 2.04784 A1 1.97804 0.00001 0.00000 -0.00001 -0.00002 1.97803 A2 2.12423 0.00022 0.00000 -0.00009 -0.00009 2.12413 A3 2.10879 -0.00005 0.00000 0.00122 0.00122 2.11002 A4 1.78395 -0.00021 0.00000 -0.00398 -0.00398 1.77997 A5 1.74625 0.00021 0.00000 0.00184 0.00186 1.74811 A6 2.09562 0.00010 0.00000 0.00144 0.00144 2.09706 A7 2.11014 -0.00020 0.00000 -0.00408 -0.00407 2.10606 A8 2.06354 0.00009 0.00000 0.00224 0.00223 2.06577 A9 2.06263 0.00008 0.00000 0.00271 0.00270 2.06533 A10 2.11086 -0.00019 0.00000 -0.00444 -0.00442 2.10643 A11 2.09606 0.00010 0.00000 0.00125 0.00123 2.09729 A12 2.12819 0.00000 0.00000 -0.00339 -0.00340 2.12479 A13 2.11183 0.00003 0.00000 0.00058 0.00058 2.11241 A14 1.73748 0.00014 0.00000 0.00535 0.00534 1.74282 A15 1.97986 0.00002 0.00000 -0.00004 -0.00005 1.97980 A16 1.78396 -0.00010 0.00000 -0.00636 -0.00636 1.77760 A17 1.43377 0.00017 0.00000 -0.01374 -0.01375 1.42002 A18 1.56543 -0.00015 0.00000 0.00642 0.00646 1.57188 A19 1.56240 -0.00015 0.00000 -0.00144 -0.00145 1.56095 A20 1.91710 0.00004 0.00000 -0.00018 -0.00021 1.91689 A21 2.03197 -0.00016 0.00000 0.00999 0.00997 2.04194 A22 1.72780 0.00000 0.00000 -0.00743 -0.00743 1.72037 A23 1.99140 0.00004 0.00000 0.00101 0.00099 1.99240 A24 2.10887 0.00008 0.00000 -0.00232 -0.00233 2.10654 A25 2.11221 -0.00002 0.00000 -0.00043 -0.00041 2.11180 A26 1.92094 -0.00006 0.00000 -0.00194 -0.00198 1.91895 A27 1.56984 -0.00015 0.00000 -0.00183 -0.00182 1.56802 A28 1.58050 -0.00015 0.00000 -0.00501 -0.00499 1.57551 A29 1.72076 -0.00005 0.00000 0.00108 0.00106 1.72181 A30 1.29021 -0.00013 0.00000 -0.00436 -0.00435 1.28585 A31 2.05250 -0.00019 0.00000 -0.00542 -0.00540 2.04709 A32 2.10827 0.00000 0.00000 0.00095 0.00095 2.10922 A33 2.10540 0.00010 0.00000 -0.00069 -0.00071 2.10469 A34 1.98801 0.00005 0.00000 0.00370 0.00368 1.99169 D1 -2.73419 -0.00037 0.00000 -0.00004 -0.00002 -2.73421 D2 0.58886 -0.00030 0.00000 0.00234 0.00235 0.59122 D3 -0.01807 0.00013 0.00000 0.00312 0.00312 -0.01495 D4 -2.97821 0.00021 0.00000 0.00549 0.00549 -2.97271 D5 1.91667 0.00000 0.00000 0.00000 0.00002 1.91669 D6 -1.04346 0.00008 0.00000 0.00238 0.00239 -1.04107 D7 3.09367 0.00014 0.00000 -0.00633 -0.00634 3.08734 D8 -1.04270 0.00007 0.00000 -0.00655 -0.00655 -1.04925 D9 0.94532 0.00011 0.00000 -0.00288 -0.00289 0.94243 D10 0.91536 0.00019 0.00000 -0.00691 -0.00693 0.90844 D11 3.06218 0.00011 0.00000 -0.00713 -0.00714 3.05504 D12 -1.23299 0.00016 0.00000 -0.00346 -0.00348 -1.23647 D13 2.95842 -0.00002 0.00000 0.00104 0.00106 2.95948 D14 -0.00660 -0.00002 0.00000 0.00398 0.00402 -0.00258 D15 -0.00496 0.00005 0.00000 0.00344 0.00346 -0.00151 D16 -2.96999 0.00005 0.00000 0.00639 0.00641 -2.96357 D17 -0.57686 0.00019 0.00000 -0.00816 -0.00815 -0.58501 D18 2.96413 0.00003 0.00000 0.00044 0.00043 2.96456 D19 1.03432 0.00004 0.00000 0.00429 0.00429 1.03860 D20 2.74466 0.00019 0.00000 -0.00530 -0.00527 2.73939 D21 0.00246 0.00003 0.00000 0.00331 0.00331 0.00577 D22 -1.92735 0.00004 0.00000 0.00716 0.00716 -1.92019 D23 2.12345 0.00004 0.00000 0.01700 0.01697 2.14042 D24 -1.38995 0.00020 0.00000 0.00920 0.00919 -1.38076 D25 1.24953 -0.00004 0.00000 -0.01351 -0.01352 1.23601 D26 -3.04218 0.00001 0.00000 -0.01257 -0.01259 -3.05477 D27 -0.89515 -0.00007 0.00000 -0.01368 -0.01370 -0.90885 D28 -0.92871 -0.00009 0.00000 -0.01392 -0.01391 -0.94262 D29 1.06277 -0.00005 0.00000 -0.01297 -0.01298 1.04979 D30 -3.07339 -0.00012 0.00000 -0.01409 -0.01409 -3.08748 D31 2.16608 -0.00008 0.00000 -0.01497 -0.01492 2.15116 D32 -0.01171 0.00005 0.00000 0.01192 0.01193 0.00022 D33 -0.46814 0.00010 0.00000 0.01066 0.01068 -0.45746 D34 -1.80070 0.00028 0.00000 0.01511 0.01513 -1.78557 D35 1.78935 -0.00013 0.00000 0.00386 0.00387 1.79323 D36 0.44571 0.00001 0.00000 0.01037 0.01033 0.45604 D37 -0.01072 0.00006 0.00000 0.00911 0.00908 -0.00164 D38 -1.34328 0.00024 0.00000 0.01355 0.01353 -1.32975 D39 2.24677 -0.00017 0.00000 0.00230 0.00227 2.24904 D40 -1.79277 0.00018 0.00000 0.00507 0.00507 -1.78770 D41 -2.24919 0.00023 0.00000 0.00381 0.00382 -2.24538 D42 2.70143 0.00040 0.00000 0.00825 0.00827 2.70969 D43 0.00830 -0.00001 0.00000 -0.00299 -0.00299 0.00531 D44 1.76717 -0.00013 0.00000 0.00977 0.00974 1.77691 D45 1.31074 -0.00008 0.00000 0.00850 0.00849 1.31923 D46 -0.02182 0.00010 0.00000 0.01295 0.01294 -0.00888 D47 -2.71495 -0.00031 0.00000 0.00170 0.00168 -2.71327 Item Value Threshold Converged? Maximum Force 0.001108 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.030407 0.001800 NO RMS Displacement 0.007134 0.001200 NO Predicted change in Energy=-4.962219D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.250948 0.484195 -0.012027 2 1 0 -1.452420 0.048109 0.961754 3 1 0 -1.607999 1.501199 -0.108381 4 6 0 -0.244434 0.006286 -0.826604 5 1 0 0.193909 0.649028 -1.589391 6 6 0 0.079288 -1.367458 -0.840486 7 1 0 0.754046 -1.732027 -1.614614 8 6 0 -0.601360 -2.259094 -0.038404 9 1 0 -0.974620 -1.976398 0.940960 10 1 0 -0.474633 -3.326563 -0.158799 11 6 0 -2.571226 -1.970034 -0.764961 12 1 0 -2.303731 -2.464871 -1.690498 13 1 0 -2.940992 -2.637149 0.003247 14 6 0 -2.883713 -0.624426 -0.749437 15 1 0 -3.512951 -0.209302 0.028307 16 1 0 -2.870545 -0.044631 -1.664861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085823 0.000000 3 H 1.082158 1.811316 0.000000 4 C 1.380219 2.158520 2.147072 0.000000 5 H 2.145428 3.095133 2.483235 1.089544 0.000000 6 C 2.425797 2.756452 3.407654 1.411439 2.154116 7 H 3.391154 3.830803 4.278054 2.153986 2.446184 8 C 2.819272 2.654771 3.893330 2.424996 3.390456 9 H 2.653123 2.080230 3.687271 2.754722 3.828969 10 H 3.891797 3.687834 4.959268 3.406881 4.277718 11 C 2.886742 2.882043 3.661742 3.053457 3.896812 12 H 3.552831 3.751565 4.326297 3.330711 3.993094 13 H 3.549546 3.216395 4.349167 3.866242 4.812802 14 C 2.106831 2.330038 2.560602 2.714691 3.434963 15 H 2.366268 2.276702 2.563852 3.385344 4.134549 16 H 2.373734 2.986434 2.531056 2.757123 3.142887 6 7 8 9 10 6 C 0.000000 7 H 1.089717 0.000000 8 C 1.378997 2.144612 0.000000 9 H 2.157563 3.094989 1.085538 0.000000 10 H 2.147002 2.484269 1.081686 1.811740 0.000000 11 C 2.719195 3.440347 2.119390 2.336527 2.569690 12 H 2.757828 3.145285 2.381140 2.988263 2.536575 13 H 3.383207 4.134008 2.370346 2.276515 2.566024 14 C 3.056102 3.899821 2.896005 2.886158 3.667978 15 H 3.873023 4.819248 3.561385 3.224700 4.357029 16 H 3.336312 3.998436 3.563483 3.757201 4.333554 11 12 13 14 15 11 C 0.000000 12 H 1.083067 0.000000 13 H 1.082550 1.817843 0.000000 14 C 1.381502 2.146907 2.149620 0.000000 15 H 2.148558 3.082871 2.494436 1.083122 0.000000 16 H 2.146296 2.485859 3.083617 1.083669 1.818412 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 0.333644 1.417852 0.509223 2 1 0 0.032731 1.039189 1.481374 3 1 0 0.188122 2.484706 0.401004 4 6 0 1.238474 0.741933 -0.284137 5 1 0 1.809056 1.277781 -1.042035 6 6 0 1.282128 -0.668831 -0.284894 7 1 0 1.883802 -1.167259 -1.044526 8 6 0 0.423867 -1.399976 0.509113 9 1 0 0.097783 -1.040022 1.479935 10 1 0 0.337359 -2.472314 0.396632 11 6 0 -1.436199 -0.730781 -0.255181 12 1 0 -1.256937 -1.277081 -1.173035 13 1 0 -1.944540 -1.304123 0.509530 14 6 0 -1.474482 0.650188 -0.252428 15 1 0 -2.021542 1.189123 0.511397 16 1 0 -1.330424 1.207689 -1.170457 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4023281 3.8671270 2.4563574 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0596684717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jag115\Desktop\transition_state_lab\one\butadiene_ethene_opt_ts_pm6_mo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999812 0.000771 0.000941 0.019376 Ang= 2.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112864264461 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000293274 0.000077618 0.000155212 2 1 0.000014368 0.000002098 -0.000028546 3 1 0.000021961 -0.000012746 0.000016294 4 6 0.000258979 -0.000674057 -0.000169845 5 1 0.000009207 -0.000004016 0.000005606 6 6 0.000225658 0.001101770 -0.000553265 7 1 0.000015152 0.000023589 0.000006041 8 6 -0.000972886 -0.000452686 0.000212232 9 1 -0.000045237 -0.000086552 -0.000001770 10 1 0.000202887 -0.000070236 0.000121133 11 6 0.000693351 -0.000714830 0.000263600 12 1 0.000079217 0.000007898 -0.000085093 13 1 -0.000148092 0.000026032 0.000058735 14 6 -0.000156207 0.000803808 -0.000040054 15 1 0.000081099 -0.000002974 0.000033799 16 1 0.000013817 -0.000024716 0.000005920 ------------------------------------------------------------------- Cartesian Forces: Max 0.001101770 RMS 0.000331930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000851124 RMS 0.000140135 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07323 0.00300 0.00630 0.00800 0.00930 Eigenvalues --- 0.01109 0.01313 0.01490 0.01646 0.01874 Eigenvalues --- 0.02062 0.02273 0.02538 0.02648 0.03118 Eigenvalues --- 0.03353 0.04003 0.04215 0.04734 0.05413 Eigenvalues --- 0.05806 0.06160 0.06431 0.07970 0.09053 Eigenvalues --- 0.10743 0.10995 0.12056 0.21807 0.22705 Eigenvalues --- 0.25109 0.26077 0.26407 0.27101 0.27283 Eigenvalues --- 0.27371 0.27676 0.27912 0.39596 0.61853 Eigenvalues --- 0.63258 0.69846 Eigenvectors required to have negative eigenvalues: R12 R4 D2 D17 D1 1 -0.53241 -0.53184 0.22170 -0.19599 0.19254 A17 D20 D47 D42 R13 1 -0.17784 -0.16648 0.15713 -0.14307 -0.13534 RFO step: Lambda0=4.565741988D-06 Lambda=-1.24841659D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00236421 RMS(Int)= 0.00000627 Iteration 2 RMS(Cart)= 0.00000548 RMS(Int)= 0.00000280 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05191 0.00000 0.00000 -0.00046 -0.00046 2.05145 R2 2.04498 -0.00002 0.00000 -0.00040 -0.00040 2.04458 R3 2.60824 0.00029 0.00000 -0.00048 -0.00048 2.60775 R4 3.98133 -0.00017 0.00000 0.01244 0.01244 3.99378 R5 4.40313 -0.00001 0.00000 0.00483 0.00483 4.40796 R6 2.05894 0.00000 0.00000 0.00021 0.00021 2.05915 R7 2.66723 -0.00054 0.00000 -0.00075 -0.00075 2.66648 R8 2.05927 0.00000 0.00000 -0.00004 -0.00004 2.05923 R9 2.60593 0.00085 0.00000 0.00126 0.00126 2.60719 R10 2.05137 0.00000 0.00000 -0.00013 -0.00013 2.05124 R11 2.04409 0.00008 0.00000 0.00037 0.00037 2.04446 R12 4.00507 -0.00036 0.00000 -0.00561 -0.00561 3.99946 R13 4.41540 -0.00009 0.00000 -0.00739 -0.00739 4.40800 R14 4.30199 -0.00003 0.00000 -0.00153 -0.00152 4.30046 R15 2.04670 0.00009 0.00000 0.00037 0.00037 2.04707 R16 2.04572 0.00012 0.00000 0.00029 0.00029 2.04602 R17 2.61066 0.00071 0.00000 0.00047 0.00047 2.61113 R18 2.04680 -0.00002 0.00000 -0.00057 -0.00057 2.04623 R19 2.04784 -0.00002 0.00000 -0.00055 -0.00055 2.04729 A1 1.97803 0.00000 0.00000 0.00068 0.00068 1.97870 A2 2.12413 0.00001 0.00000 0.00067 0.00067 2.12480 A3 2.11002 0.00000 0.00000 0.00090 0.00090 2.11092 A4 1.77997 0.00003 0.00000 0.00137 0.00137 1.78135 A5 1.74811 -0.00009 0.00000 -0.00368 -0.00368 1.74443 A6 2.09706 -0.00005 0.00000 -0.00033 -0.00033 2.09673 A7 2.10606 0.00012 0.00000 0.00088 0.00088 2.10694 A8 2.06577 -0.00006 0.00000 -0.00021 -0.00021 2.06555 A9 2.06533 -0.00002 0.00000 0.00009 0.00009 2.06543 A10 2.10643 0.00002 0.00000 0.00062 0.00062 2.10705 A11 2.09729 0.00001 0.00000 -0.00050 -0.00051 2.09679 A12 2.12479 -0.00001 0.00000 0.00095 0.00095 2.12574 A13 2.11241 0.00003 0.00000 -0.00108 -0.00108 2.11133 A14 1.74282 -0.00011 0.00000 0.00023 0.00023 1.74305 A15 1.97980 -0.00006 0.00000 -0.00145 -0.00145 1.97835 A16 1.77760 0.00009 0.00000 0.00520 0.00520 1.78280 A17 1.42002 -0.00007 0.00000 0.00098 0.00098 1.42100 A18 1.57188 0.00001 0.00000 -0.00065 -0.00065 1.57123 A19 1.56095 0.00005 0.00000 0.00293 0.00293 1.56388 A20 1.91689 -0.00003 0.00000 0.00070 0.00070 1.91759 A21 2.04194 0.00002 0.00000 0.00033 0.00033 2.04227 A22 1.72037 0.00000 0.00000 -0.00005 -0.00005 1.72032 A23 1.99240 0.00004 0.00000 0.00105 0.00105 1.99345 A24 2.10654 -0.00004 0.00000 -0.00070 -0.00070 2.10584 A25 2.11180 0.00000 0.00000 -0.00144 -0.00144 2.11036 A26 1.91895 -0.00001 0.00000 -0.00064 -0.00064 1.91832 A27 1.56802 0.00000 0.00000 -0.00355 -0.00354 1.56448 A28 1.57551 -0.00001 0.00000 -0.00357 -0.00356 1.57195 A29 1.72181 -0.00002 0.00000 0.00024 0.00024 1.72206 A30 1.28585 0.00001 0.00000 -0.00363 -0.00364 1.28222 A31 2.04709 -0.00001 0.00000 -0.00431 -0.00431 2.04278 A32 2.10922 -0.00001 0.00000 0.00071 0.00070 2.10993 A33 2.10469 0.00001 0.00000 0.00079 0.00078 2.10547 A34 1.99169 0.00002 0.00000 0.00175 0.00174 1.99343 D1 -2.73421 0.00002 0.00000 -0.00448 -0.00449 -2.73869 D2 0.59122 -0.00002 0.00000 -0.00662 -0.00662 0.58460 D3 -0.01495 0.00001 0.00000 0.00208 0.00208 -0.01287 D4 -2.97271 -0.00002 0.00000 -0.00005 -0.00005 -2.97276 D5 1.91669 -0.00001 0.00000 0.00155 0.00155 1.91824 D6 -1.04107 -0.00005 0.00000 -0.00058 -0.00058 -1.04165 D7 3.08734 0.00001 0.00000 -0.00120 -0.00120 3.08614 D8 -1.04925 -0.00001 0.00000 -0.00210 -0.00210 -1.05135 D9 0.94243 0.00001 0.00000 -0.00035 -0.00035 0.94208 D10 0.90844 0.00004 0.00000 -0.00126 -0.00126 0.90718 D11 3.05504 0.00002 0.00000 -0.00216 -0.00216 3.05287 D12 -1.23647 0.00004 0.00000 -0.00042 -0.00042 -1.23688 D13 2.95948 0.00006 0.00000 0.00469 0.00469 2.96418 D14 -0.00258 0.00001 0.00000 0.00344 0.00344 0.00086 D15 -0.00151 0.00003 0.00000 0.00261 0.00261 0.00111 D16 -2.96357 -0.00003 0.00000 0.00136 0.00136 -2.96221 D17 -0.58501 0.00000 0.00000 0.00242 0.00242 -0.58259 D18 2.96456 0.00013 0.00000 0.00739 0.00739 2.97195 D19 1.03860 0.00008 0.00000 0.00124 0.00124 1.03984 D20 2.73939 -0.00005 0.00000 0.00108 0.00108 2.74047 D21 0.00577 0.00008 0.00000 0.00606 0.00605 0.01183 D22 -1.92019 0.00003 0.00000 -0.00010 -0.00010 -1.92029 D23 2.14042 -0.00004 0.00000 -0.00012 -0.00012 2.14029 D24 -1.38076 -0.00014 0.00000 -0.00472 -0.00472 -1.38548 D25 1.23601 0.00002 0.00000 -0.00239 -0.00239 1.23362 D26 -3.05477 0.00005 0.00000 -0.00135 -0.00135 -3.05612 D27 -0.90885 0.00007 0.00000 -0.00151 -0.00151 -0.91036 D28 -0.94262 -0.00001 0.00000 -0.00317 -0.00318 -0.94579 D29 1.04979 0.00003 0.00000 -0.00213 -0.00213 1.04766 D30 -3.08748 0.00004 0.00000 -0.00229 -0.00229 -3.08977 D31 2.15116 0.00008 0.00000 0.00042 0.00042 2.15158 D32 0.00022 0.00000 0.00000 0.00182 0.00182 0.00204 D33 -0.45746 0.00001 0.00000 0.00231 0.00231 -0.45515 D34 -1.78557 0.00001 0.00000 0.00640 0.00640 -1.77917 D35 1.79323 -0.00002 0.00000 -0.00274 -0.00274 1.79048 D36 0.45604 0.00003 0.00000 0.00244 0.00244 0.45847 D37 -0.00164 0.00003 0.00000 0.00293 0.00293 0.00129 D38 -1.32975 0.00004 0.00000 0.00702 0.00702 -1.32274 D39 2.24904 0.00001 0.00000 -0.00212 -0.00212 2.24692 D40 -1.78770 0.00003 0.00000 0.00251 0.00251 -1.78519 D41 -2.24538 0.00004 0.00000 0.00300 0.00300 -2.24237 D42 2.70969 0.00004 0.00000 0.00709 0.00709 2.71679 D43 0.00531 0.00001 0.00000 -0.00205 -0.00205 0.00326 D44 1.77691 0.00005 0.00000 0.00530 0.00530 1.78221 D45 1.31923 0.00005 0.00000 0.00580 0.00580 1.32503 D46 -0.00888 0.00006 0.00000 0.00988 0.00988 0.00100 D47 -2.71327 0.00003 0.00000 0.00075 0.00075 -2.71252 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.008752 0.001800 NO RMS Displacement 0.002365 0.001200 NO Predicted change in Energy=-3.965195D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.248198 0.487210 -0.010840 2 1 0 -1.451674 0.049691 0.961612 3 1 0 -1.604664 1.504213 -0.106990 4 6 0 -0.245084 0.006643 -0.827611 5 1 0 0.192967 0.648480 -1.591483 6 6 0 0.077475 -1.366969 -0.841074 7 1 0 0.752938 -1.732154 -1.614265 8 6 0 -0.603798 -2.258921 -0.038724 9 1 0 -0.979251 -1.976563 0.939821 10 1 0 -0.471481 -3.326297 -0.155642 11 6 0 -2.570602 -1.971713 -0.765662 12 1 0 -2.300838 -2.464781 -1.691709 13 1 0 -2.943339 -2.639451 0.000787 14 6 0 -2.885471 -0.626414 -0.749555 15 1 0 -3.511068 -0.211207 0.030657 16 1 0 -2.870244 -0.044904 -1.663516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085582 0.000000 3 H 1.081947 1.811341 0.000000 4 C 1.379963 2.158479 2.147200 0.000000 5 H 2.145087 3.095430 2.483440 1.089653 0.000000 6 C 2.425835 2.755885 3.407662 1.411041 2.153714 7 H 3.391327 3.830200 4.278345 2.153669 2.445711 8 C 2.820862 2.655043 3.894557 2.425654 3.390999 9 H 2.654480 2.080712 3.688192 2.756070 3.830462 10 H 3.894495 3.688675 4.961884 3.407534 4.278081 11 C 2.892198 2.884709 3.667280 3.053811 3.896755 12 H 3.556350 3.752834 4.330001 3.328773 3.990176 13 H 3.556634 3.221759 4.355872 3.868932 4.814792 14 C 2.113415 2.332592 2.567670 2.716339 3.436710 15 H 2.368564 2.275050 2.568266 3.383894 4.134039 16 H 2.376030 2.985396 2.534606 2.755514 3.141534 6 7 8 9 10 6 C 0.000000 7 H 1.089695 0.000000 8 C 1.379666 2.144889 0.000000 9 H 2.158671 3.095735 1.085468 0.000000 10 H 2.147123 2.483562 1.081882 1.810980 0.000000 11 C 2.717299 3.438522 2.116423 2.332615 2.571639 12 H 2.754114 3.141383 2.377958 2.984946 2.539342 13 H 3.384266 4.134495 2.370615 2.275708 2.570273 14 C 3.055462 3.899796 2.894200 2.882806 3.670074 15 H 3.869541 4.816721 3.556708 3.217633 4.356326 16 H 3.333664 3.997085 3.560702 3.752936 4.335353 11 12 13 14 15 11 C 0.000000 12 H 1.083261 0.000000 13 H 1.082705 1.818752 0.000000 14 C 1.381749 2.146869 2.149112 0.000000 15 H 2.148949 3.083796 2.493908 1.082820 0.000000 16 H 2.146747 2.486127 3.083330 1.083380 1.818938 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 0.366442 1.413282 0.509593 2 1 0 0.055535 1.040636 1.480655 3 1 0 0.243499 2.482703 0.400808 4 6 0 1.253297 0.716417 -0.285494 5 1 0 1.834340 1.239013 -1.044853 6 6 0 1.266764 -0.694559 -0.284826 7 1 0 1.858585 -1.206577 -1.043127 8 6 0 0.392930 -1.407456 0.509952 9 1 0 0.072123 -1.040009 1.479646 10 1 0 0.289762 -2.478966 0.401831 11 6 0 -1.450360 -0.703119 -0.255186 12 1 0 -1.279773 -1.252443 -1.173117 13 1 0 -1.973417 -1.265282 0.508119 14 6 0 -1.462582 0.678574 -0.252901 15 1 0 -1.994903 1.228529 0.513053 16 1 0 -1.304701 1.233556 -1.169841 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3986098 3.8662349 2.4555337 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0455362409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jag115\Desktop\transition_state_lab\one\butadiene_ethene_opt_ts_pm6_mo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 0.000355 -0.000061 0.010290 Ang= 1.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860663348 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000199648 -0.000042500 -0.000067397 2 1 -0.000022173 -0.000003268 -0.000006739 3 1 -0.000013880 -0.000012671 -0.000003784 4 6 -0.000100971 0.000157701 0.000121290 5 1 -0.000003911 -0.000004083 -0.000007220 6 6 0.000031029 -0.000086082 0.000022840 7 1 -0.000017598 -0.000002496 -0.000015347 8 6 0.000006918 0.000024737 0.000012712 9 1 0.000018434 0.000022738 0.000030758 10 1 -0.000034738 -0.000000916 -0.000036582 11 6 -0.000018942 0.000041045 -0.000017405 12 1 -0.000029694 -0.000022377 -0.000018923 13 1 0.000040498 -0.000010696 0.000029875 14 6 -0.000022188 -0.000070645 -0.000039099 15 1 -0.000030249 -0.000000471 -0.000016680 16 1 -0.000002185 0.000009985 0.000011703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199648 RMS 0.000051393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157220 RMS 0.000022936 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07198 0.00333 0.00580 0.00754 0.00869 Eigenvalues --- 0.01101 0.01305 0.01540 0.01635 0.01865 Eigenvalues --- 0.02056 0.02303 0.02553 0.02622 0.03113 Eigenvalues --- 0.03344 0.03996 0.04219 0.04774 0.05413 Eigenvalues --- 0.05803 0.06156 0.06426 0.07970 0.09100 Eigenvalues --- 0.10751 0.10995 0.12060 0.21809 0.22708 Eigenvalues --- 0.25106 0.26077 0.26408 0.27101 0.27283 Eigenvalues --- 0.27371 0.27675 0.27912 0.39747 0.61820 Eigenvalues --- 0.63261 0.69938 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D17 D1 1 -0.54264 -0.52199 0.22619 -0.19497 0.19455 A17 D20 D47 D42 R13 1 -0.17379 -0.16368 0.15553 -0.14765 -0.13285 RFO step: Lambda0=6.453358568D-08 Lambda=-8.51917996D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00093296 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05145 0.00000 0.00000 -0.00003 -0.00003 2.05143 R2 2.04458 -0.00001 0.00000 -0.00004 -0.00004 2.04454 R3 2.60775 -0.00016 0.00000 -0.00022 -0.00022 2.60754 R4 3.99378 0.00008 0.00000 0.00200 0.00200 3.99577 R5 4.40796 0.00000 0.00000 -0.00011 -0.00011 4.40785 R6 2.05915 0.00000 0.00000 0.00000 0.00000 2.05915 R7 2.66648 0.00007 0.00000 0.00007 0.00007 2.66655 R8 2.05923 0.00000 0.00000 -0.00005 -0.00005 2.05918 R9 2.60719 -0.00002 0.00000 0.00021 0.00021 2.60740 R10 2.05124 0.00001 0.00000 0.00020 0.00020 2.05144 R11 2.04446 0.00000 0.00000 0.00002 0.00002 2.04448 R12 3.99946 -0.00001 0.00000 -0.00288 -0.00288 3.99658 R13 4.40800 0.00002 0.00000 0.00158 0.00158 4.40959 R14 4.30046 -0.00001 0.00000 0.00113 0.00113 4.30160 R15 2.04707 0.00002 0.00000 0.00011 0.00011 2.04717 R16 2.04602 0.00001 0.00000 0.00010 0.00010 2.04612 R17 2.61113 -0.00004 0.00000 0.00008 0.00008 2.61121 R18 2.04623 0.00001 0.00000 -0.00002 -0.00002 2.04622 R19 2.04729 0.00000 0.00000 -0.00008 -0.00008 2.04722 A1 1.97870 -0.00001 0.00000 -0.00006 -0.00006 1.97864 A2 2.12480 0.00003 0.00000 0.00021 0.00021 2.12500 A3 2.11092 -0.00001 0.00000 0.00019 0.00019 2.11111 A4 1.78135 -0.00002 0.00000 0.00030 0.00030 1.78165 A5 1.74443 0.00003 0.00000 -0.00019 -0.00019 1.74424 A6 2.09673 0.00001 0.00000 0.00017 0.00017 2.09690 A7 2.10694 -0.00001 0.00000 -0.00024 -0.00024 2.10670 A8 2.06555 0.00000 0.00000 0.00001 0.00001 2.06557 A9 2.06543 0.00001 0.00000 0.00006 0.00006 2.06548 A10 2.10705 -0.00001 0.00000 -0.00024 -0.00024 2.10681 A11 2.09679 0.00001 0.00000 0.00008 0.00008 2.09686 A12 2.12574 -0.00001 0.00000 -0.00056 -0.00056 2.12518 A13 2.11133 0.00000 0.00000 -0.00004 -0.00004 2.11129 A14 1.74305 0.00002 0.00000 0.00035 0.00035 1.74341 A15 1.97835 0.00001 0.00000 0.00033 0.00033 1.97868 A16 1.78280 -0.00003 0.00000 -0.00182 -0.00182 1.78099 A17 1.42100 -0.00002 0.00000 -0.00210 -0.00210 1.41890 A18 1.57123 0.00001 0.00000 0.00092 0.00092 1.57215 A19 1.56388 -0.00002 0.00000 -0.00027 -0.00027 1.56361 A20 1.91759 0.00000 0.00000 0.00007 0.00007 1.91767 A21 2.04227 0.00001 0.00000 0.00084 0.00084 2.04310 A22 1.72032 0.00000 0.00000 -0.00004 -0.00004 1.72028 A23 1.99345 0.00000 0.00000 -0.00009 -0.00009 1.99335 A24 2.10584 0.00000 0.00000 -0.00012 -0.00012 2.10572 A25 2.11036 0.00000 0.00000 -0.00007 -0.00007 2.11028 A26 1.91832 -0.00002 0.00000 -0.00028 -0.00028 1.91803 A27 1.56448 0.00002 0.00000 -0.00039 -0.00039 1.56409 A28 1.57195 0.00000 0.00000 -0.00032 -0.00032 1.57163 A29 1.72206 -0.00001 0.00000 -0.00041 -0.00041 1.72165 A30 1.28222 0.00001 0.00000 -0.00023 -0.00023 1.28198 A31 2.04278 0.00000 0.00000 -0.00030 -0.00030 2.04248 A32 2.10993 -0.00001 0.00000 0.00013 0.00013 2.11005 A33 2.10547 0.00002 0.00000 0.00027 0.00027 2.10574 A34 1.99343 -0.00001 0.00000 0.00000 0.00000 1.99342 D1 -2.73869 -0.00002 0.00000 -0.00051 -0.00051 -2.73920 D2 0.58460 0.00000 0.00000 -0.00012 -0.00012 0.58448 D3 -0.01287 0.00000 0.00000 0.00045 0.00045 -0.01242 D4 -2.97276 0.00002 0.00000 0.00084 0.00084 -2.97193 D5 1.91824 0.00000 0.00000 0.00077 0.00077 1.91901 D6 -1.04165 0.00002 0.00000 0.00115 0.00115 -1.04049 D7 3.08614 0.00001 0.00000 0.00065 0.00065 3.08679 D8 -1.05135 0.00001 0.00000 0.00056 0.00056 -1.05079 D9 0.94208 0.00000 0.00000 0.00055 0.00055 0.94263 D10 0.90718 0.00002 0.00000 0.00040 0.00040 0.90758 D11 3.05287 0.00001 0.00000 0.00031 0.00031 3.05319 D12 -1.23688 0.00000 0.00000 0.00031 0.00031 -1.23657 D13 2.96418 -0.00002 0.00000 -0.00194 -0.00194 2.96223 D14 0.00086 -0.00002 0.00000 -0.00126 -0.00126 -0.00040 D15 0.00111 -0.00001 0.00000 -0.00158 -0.00158 -0.00047 D16 -2.96221 0.00000 0.00000 -0.00089 -0.00089 -2.96311 D17 -0.58259 -0.00001 0.00000 -0.00115 -0.00115 -0.58374 D18 2.97195 -0.00001 0.00000 -0.00045 -0.00045 2.97150 D19 1.03984 0.00001 0.00000 0.00156 0.00156 1.04140 D20 2.74047 0.00000 0.00000 -0.00045 -0.00045 2.74002 D21 0.01183 -0.00001 0.00000 0.00025 0.00025 0.01208 D22 -1.92029 0.00002 0.00000 0.00226 0.00226 -1.91803 D23 2.14029 0.00003 0.00000 0.00183 0.00183 2.14212 D24 -1.38548 0.00003 0.00000 0.00112 0.00112 -1.38436 D25 1.23362 0.00001 0.00000 0.00011 0.00011 1.23372 D26 -3.05612 0.00001 0.00000 0.00001 0.00001 -3.05611 D27 -0.91036 0.00001 0.00000 -0.00017 -0.00017 -0.91054 D28 -0.94579 0.00001 0.00000 0.00067 0.00067 -0.94512 D29 1.04766 0.00001 0.00000 0.00057 0.00057 1.04823 D30 -3.08977 0.00001 0.00000 0.00039 0.00039 -3.08938 D31 2.15158 -0.00001 0.00000 -0.00024 -0.00024 2.15134 D32 0.00204 0.00000 0.00000 -0.00035 -0.00035 0.00169 D33 -0.45515 0.00001 0.00000 -0.00023 -0.00023 -0.45538 D34 -1.77917 0.00000 0.00000 0.00027 0.00027 -1.77890 D35 1.79048 0.00001 0.00000 -0.00081 -0.00081 1.78967 D36 0.45847 0.00000 0.00000 -0.00049 -0.00049 0.45798 D37 0.00129 0.00000 0.00000 -0.00038 -0.00038 0.00091 D38 -1.32274 0.00000 0.00000 0.00013 0.00013 -1.32261 D39 2.24692 0.00000 0.00000 -0.00095 -0.00095 2.24597 D40 -1.78519 -0.00001 0.00000 -0.00150 -0.00150 -1.78669 D41 -2.24237 -0.00001 0.00000 -0.00138 -0.00138 -2.24376 D42 2.71679 -0.00001 0.00000 -0.00088 -0.00088 2.71591 D43 0.00326 -0.00001 0.00000 -0.00196 -0.00196 0.00130 D44 1.78221 -0.00001 0.00000 -0.00068 -0.00068 1.78153 D45 1.32503 -0.00001 0.00000 -0.00057 -0.00057 1.32446 D46 0.00100 -0.00002 0.00000 -0.00006 -0.00006 0.00094 D47 -2.71252 -0.00001 0.00000 -0.00114 -0.00114 -2.71367 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.003973 0.001800 NO RMS Displacement 0.000933 0.001200 YES Predicted change in Energy=-3.937053D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.247790 0.487525 -0.010543 2 1 0 -1.452240 0.049383 0.961408 3 1 0 -1.604321 1.504511 -0.106387 4 6 0 -0.244594 0.007143 -0.827130 5 1 0 0.194059 0.649134 -1.590528 6 6 0 0.077002 -1.366727 -0.841344 7 1 0 0.751156 -1.732250 -1.615482 8 6 0 -0.604602 -2.258336 -0.038700 9 1 0 -0.978087 -1.975590 0.940605 10 1 0 -0.473584 -3.325811 -0.156255 11 6 0 -2.569980 -1.972294 -0.765521 12 1 0 -2.300912 -2.465832 -1.691587 13 1 0 -2.942372 -2.639744 0.001424 14 6 0 -2.885395 -0.627073 -0.750079 15 1 0 -3.511053 -0.211589 0.029924 16 1 0 -2.869616 -0.045588 -1.663999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085567 0.000000 3 H 1.081925 1.811274 0.000000 4 C 1.379849 2.158486 2.147193 0.000000 5 H 2.145087 3.095542 2.483649 1.089654 0.000000 6 C 2.425604 2.755697 3.407494 1.411079 2.153758 7 H 3.391020 3.830083 4.278114 2.153719 2.445807 8 C 2.820325 2.654104 3.893974 2.425618 3.391078 9 H 2.654120 2.079848 3.687745 2.755744 3.830109 10 H 3.893861 3.687665 4.961155 3.407505 4.278209 11 C 2.892902 2.884233 3.668123 3.054404 3.897747 12 H 3.557708 3.752989 4.331480 3.330365 3.992256 13 H 3.556903 3.220787 4.356243 3.869175 4.815416 14 C 2.114471 2.332533 2.568879 2.716983 3.437746 15 H 2.369126 2.274748 2.568893 3.384101 4.134558 16 H 2.376645 2.985085 2.535731 2.755698 3.142315 6 7 8 9 10 6 C 0.000000 7 H 1.089670 0.000000 8 C 1.379778 2.145014 0.000000 9 H 2.158534 3.095654 1.085576 0.000000 10 H 2.147208 2.483700 1.081891 1.811276 0.000000 11 C 2.716427 3.436568 2.114899 2.333452 2.568675 12 H 2.754164 3.139913 2.377510 2.986408 2.536915 13 H 3.383408 4.132805 2.369019 2.276308 2.567190 14 C 3.054703 3.898056 2.892938 2.883528 3.667785 15 H 3.868797 4.815205 3.555466 3.218222 4.354223 16 H 3.332376 3.994643 3.559233 3.753232 4.332912 11 12 13 14 15 11 C 0.000000 12 H 1.083316 0.000000 13 H 1.082760 1.818791 0.000000 14 C 1.381790 2.146879 2.149151 0.000000 15 H 2.149054 3.083772 2.494022 1.082811 0.000000 16 H 2.146914 2.486316 3.083598 1.083340 1.818894 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 0.378845 1.410448 0.509477 2 1 0 0.063823 1.040301 1.480152 3 1 0 0.264860 2.480842 0.400737 4 6 0 1.259815 0.706074 -0.285338 5 1 0 1.845786 1.223565 -1.044408 6 6 0 1.260375 -0.705005 -0.285077 7 1 0 1.846432 -1.222242 -1.044277 8 6 0 0.380385 -1.409877 0.510260 9 1 0 0.064789 -1.039547 1.480688 10 1 0 0.266879 -2.480313 0.401765 11 6 0 -1.455849 -0.691645 -0.254715 12 1 0 -1.290792 -1.242924 -1.172550 13 1 0 -1.983163 -1.248966 0.509290 14 6 0 -1.456934 0.690145 -0.253457 15 1 0 -1.984499 1.245055 0.512200 16 1 0 -1.293936 1.243389 -1.170505 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991397 3.8665224 2.4559829 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0493950600 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jag115\Desktop\transition_state_lab\one\butadiene_ethene_opt_ts_pm6_mo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000133 -0.000016 0.004197 Ang= 0.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860304951 A.U. after 13 cycles NFock= 12 Conv=0.23D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070835 -0.000011777 -0.000012415 2 1 -0.000005244 0.000006493 0.000004987 3 1 -0.000008915 -0.000010038 -0.000007827 4 6 -0.000044967 0.000029550 0.000034843 5 1 -0.000006430 -0.000001796 -0.000004140 6 6 0.000023073 -0.000016984 0.000013064 7 1 0.000006769 0.000000549 0.000005873 8 6 -0.000034309 0.000013597 -0.000035078 9 1 0.000000572 -0.000008089 -0.000010907 10 1 0.000020681 -0.000007309 0.000004456 11 6 0.000033828 0.000042378 0.000026662 12 1 -0.000029633 -0.000009100 -0.000009886 13 1 -0.000012832 -0.000002180 0.000006154 14 6 0.000023541 -0.000012362 0.000004820 15 1 -0.000021790 -0.000006496 -0.000021860 16 1 -0.000015179 -0.000006435 0.000001254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070835 RMS 0.000020958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049331 RMS 0.000008844 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07224 0.00331 0.00533 0.00694 0.00924 Eigenvalues --- 0.01148 0.01298 0.01534 0.01635 0.01858 Eigenvalues --- 0.02049 0.02371 0.02566 0.02715 0.03109 Eigenvalues --- 0.03276 0.03995 0.04218 0.04742 0.05416 Eigenvalues --- 0.05798 0.06172 0.06420 0.07964 0.09062 Eigenvalues --- 0.10749 0.10994 0.12066 0.21807 0.22707 Eigenvalues --- 0.25107 0.26077 0.26409 0.27102 0.27282 Eigenvalues --- 0.27368 0.27674 0.27911 0.39739 0.61772 Eigenvalues --- 0.63249 0.69930 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D1 D17 1 0.54679 0.51565 -0.22756 -0.19666 0.19436 A17 D20 D47 D42 R13 1 0.17053 0.16447 -0.15818 0.14793 0.13420 RFO step: Lambda0=1.468669728D-09 Lambda=-2.10208906D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044925 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05143 0.00000 0.00000 -0.00001 -0.00001 2.05141 R2 2.04454 -0.00001 0.00000 -0.00001 -0.00001 2.04453 R3 2.60754 -0.00005 0.00000 -0.00014 -0.00014 2.60740 R4 3.99577 0.00002 0.00000 0.00089 0.00089 3.99666 R5 4.40785 0.00000 0.00000 0.00084 0.00084 4.40869 R6 2.05915 0.00000 0.00000 0.00002 0.00002 2.05917 R7 2.66655 0.00001 0.00000 0.00007 0.00007 2.66662 R8 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05917 R9 2.60740 -0.00001 0.00000 -0.00002 -0.00002 2.60739 R10 2.05144 0.00000 0.00000 -0.00003 -0.00003 2.05141 R11 2.04448 0.00001 0.00000 0.00005 0.00005 2.04453 R12 3.99658 0.00001 0.00000 -0.00068 -0.00068 3.99590 R13 4.40959 -0.00001 0.00000 -0.00124 -0.00124 4.40835 R14 4.30160 0.00000 0.00000 -0.00085 -0.00085 4.30075 R15 2.04717 0.00001 0.00000 0.00004 0.00004 2.04721 R16 2.04612 0.00001 0.00000 0.00008 0.00008 2.04620 R17 2.61121 -0.00002 0.00000 -0.00006 -0.00006 2.61115 R18 2.04622 -0.00001 0.00000 -0.00003 -0.00003 2.04618 R19 2.04722 0.00000 0.00000 -0.00002 -0.00002 2.04719 A1 1.97864 -0.00001 0.00000 -0.00002 -0.00002 1.97862 A2 2.12500 0.00001 0.00000 0.00018 0.00018 2.12519 A3 2.11111 0.00000 0.00000 0.00006 0.00006 2.11117 A4 1.78165 -0.00001 0.00000 -0.00039 -0.00039 1.78126 A5 1.74424 0.00001 0.00000 -0.00020 -0.00020 1.74404 A6 2.09690 0.00000 0.00000 -0.00003 -0.00003 2.09687 A7 2.10670 0.00001 0.00000 0.00012 0.00012 2.10682 A8 2.06557 -0.00001 0.00000 -0.00010 -0.00010 2.06547 A9 2.06548 0.00001 0.00000 0.00000 0.00000 2.06548 A10 2.10681 -0.00001 0.00000 -0.00007 -0.00007 2.10674 A11 2.09686 0.00000 0.00000 0.00003 0.00003 2.09689 A12 2.12518 0.00000 0.00000 -0.00010 -0.00010 2.12508 A13 2.11129 0.00000 0.00000 -0.00013 -0.00013 2.11115 A14 1.74341 0.00001 0.00000 0.00069 0.00069 1.74410 A15 1.97868 0.00000 0.00000 -0.00004 -0.00004 1.97864 A16 1.78099 0.00001 0.00000 0.00029 0.00029 1.78128 A17 1.41890 0.00001 0.00000 0.00060 0.00060 1.41950 A18 1.57215 0.00001 0.00000 0.00019 0.00019 1.57233 A19 1.56361 0.00000 0.00000 0.00053 0.00053 1.56414 A20 1.91767 0.00000 0.00000 0.00016 0.00015 1.91782 A21 2.04310 0.00001 0.00000 0.00021 0.00021 2.04331 A22 1.72028 0.00000 0.00000 0.00046 0.00046 1.72074 A23 1.99335 0.00000 0.00000 -0.00018 -0.00018 1.99317 A24 2.10572 0.00000 0.00000 -0.00007 -0.00007 2.10565 A25 2.11028 0.00000 0.00000 -0.00011 -0.00011 2.11017 A26 1.91803 0.00000 0.00000 -0.00013 -0.00013 1.91790 A27 1.56409 0.00001 0.00000 -0.00012 -0.00012 1.56397 A28 1.57163 0.00001 0.00000 0.00006 0.00006 1.57169 A29 1.72165 0.00000 0.00000 -0.00027 -0.00027 1.72138 A30 1.28198 0.00001 0.00000 0.00015 0.00015 1.28213 A31 2.04248 0.00001 0.00000 0.00001 0.00001 2.04249 A32 2.11005 0.00000 0.00000 0.00011 0.00011 2.11016 A33 2.10574 0.00000 0.00000 0.00004 0.00004 2.10578 A34 1.99342 0.00000 0.00000 -0.00007 -0.00007 1.99335 D1 -2.73920 0.00000 0.00000 -0.00026 -0.00026 -2.73946 D2 0.58448 0.00000 0.00000 -0.00023 -0.00023 0.58425 D3 -0.01242 0.00001 0.00000 0.00038 0.00038 -0.01205 D4 -2.97193 0.00001 0.00000 0.00041 0.00041 -2.97151 D5 1.91901 0.00000 0.00000 -0.00021 -0.00021 1.91880 D6 -1.04049 0.00000 0.00000 -0.00018 -0.00018 -1.04067 D7 3.08679 0.00000 0.00000 0.00052 0.00052 3.08730 D8 -1.05079 0.00000 0.00000 0.00055 0.00055 -1.05024 D9 0.94263 0.00000 0.00000 0.00048 0.00048 0.94311 D10 0.90758 0.00000 0.00000 0.00066 0.00066 0.90824 D11 3.05319 0.00000 0.00000 0.00070 0.00070 3.05389 D12 -1.23657 0.00000 0.00000 0.00063 0.00063 -1.23595 D13 2.96223 0.00000 0.00000 0.00048 0.00048 2.96271 D14 -0.00040 0.00001 0.00000 0.00069 0.00069 0.00029 D15 -0.00047 0.00001 0.00000 0.00051 0.00051 0.00004 D16 -2.96311 0.00001 0.00000 0.00072 0.00072 -2.96239 D17 -0.58374 -0.00001 0.00000 -0.00065 -0.00065 -0.58439 D18 2.97150 0.00001 0.00000 0.00016 0.00016 2.97167 D19 1.04140 -0.00001 0.00000 -0.00063 -0.00063 1.04077 D20 2.74002 -0.00001 0.00000 -0.00044 -0.00043 2.73959 D21 0.01208 0.00001 0.00000 0.00038 0.00038 0.01245 D22 -1.91803 -0.00001 0.00000 -0.00042 -0.00042 -1.91845 D23 2.14212 0.00001 0.00000 0.00042 0.00042 2.14255 D24 -1.38436 -0.00001 0.00000 -0.00035 -0.00035 -1.38471 D25 1.23372 0.00001 0.00000 0.00108 0.00108 1.23480 D26 -3.05611 0.00001 0.00000 0.00090 0.00090 -3.05521 D27 -0.91054 0.00001 0.00000 0.00103 0.00103 -0.90950 D28 -0.94512 0.00000 0.00000 0.00085 0.00085 -0.94427 D29 1.04823 0.00000 0.00000 0.00067 0.00067 1.04890 D30 -3.08938 0.00000 0.00000 0.00081 0.00081 -3.08857 D31 2.15134 0.00000 0.00000 0.00092 0.00092 2.15226 D32 0.00169 0.00000 0.00000 -0.00096 -0.00096 0.00072 D33 -0.45538 0.00000 0.00000 -0.00076 -0.00076 -0.45614 D34 -1.77890 -0.00001 0.00000 -0.00078 -0.00078 -1.77968 D35 1.78967 0.00000 0.00000 -0.00096 -0.00096 1.78872 D36 0.45798 0.00000 0.00000 -0.00064 -0.00064 0.45734 D37 0.00091 0.00000 0.00000 -0.00044 -0.00044 0.00047 D38 -1.32261 -0.00001 0.00000 -0.00046 -0.00046 -1.32307 D39 2.24597 0.00001 0.00000 -0.00063 -0.00063 2.24533 D40 -1.78669 -0.00001 0.00000 -0.00127 -0.00127 -1.78796 D41 -2.24376 -0.00001 0.00000 -0.00107 -0.00107 -2.24483 D42 2.71591 -0.00002 0.00000 -0.00109 -0.00109 2.71482 D43 0.00130 0.00000 0.00000 -0.00127 -0.00127 0.00003 D44 1.78153 0.00001 0.00000 -0.00024 -0.00024 1.78129 D45 1.32446 0.00000 0.00000 -0.00004 -0.00004 1.32443 D46 0.00094 0.00000 0.00000 -0.00006 -0.00006 0.00089 D47 -2.71367 0.00001 0.00000 -0.00023 -0.00023 -2.71390 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001625 0.001800 YES RMS Displacement 0.000449 0.001200 YES Predicted change in Energy=-1.043710D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1145 -DE/DX = 0.0 ! ! R5 R(2,14) 2.3325 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R7 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R9 R(6,8) 1.3798 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0856 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R12 R(8,11) 2.1149 -DE/DX = 0.0 ! ! R13 R(9,11) 2.3335 -DE/DX = 0.0 ! ! R14 R(9,13) 2.2763 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0828 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0828 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3679 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7538 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.9575 -DE/DX = 0.0 ! ! A4 A(3,1,14) 102.0808 -DE/DX = 0.0 ! ! A5 A(4,1,14) 99.9375 -DE/DX = 0.0 ! ! A6 A(1,4,5) 120.1434 -DE/DX = 0.0 ! ! A7 A(1,4,6) 120.705 -DE/DX = 0.0 ! ! A8 A(5,4,6) 118.3482 -DE/DX = 0.0 ! ! A9 A(4,6,7) 118.3435 -DE/DX = 0.0 ! ! A10 A(4,6,8) 120.7112 -DE/DX = 0.0 ! ! A11 A(7,6,8) 120.1413 -DE/DX = 0.0 ! ! A12 A(6,8,9) 121.764 -DE/DX = 0.0 ! ! A13 A(6,8,10) 120.9677 -DE/DX = 0.0 ! ! A14 A(6,8,11) 99.8898 -DE/DX = 0.0 ! ! A15 A(9,8,10) 113.3702 -DE/DX = 0.0 ! ! A16 A(10,8,11) 102.0431 -DE/DX = 0.0 ! ! A17 A(8,9,13) 81.2972 -DE/DX = 0.0 ! ! A18 A(8,11,12) 90.0773 -DE/DX = 0.0 ! ! A19 A(8,11,13) 89.5882 -DE/DX = 0.0 ! ! A20 A(8,11,14) 109.8743 -DE/DX = 0.0 ! ! A21 A(9,11,12) 117.0612 -DE/DX = 0.0 ! ! A22 A(9,11,14) 98.5648 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.2107 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.6487 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.9104 -DE/DX = 0.0 ! ! A26 A(1,14,11) 109.8952 -DE/DX = 0.0 ! ! A27 A(1,14,15) 89.6157 -DE/DX = 0.0 ! ! A28 A(1,14,16) 90.0479 -DE/DX = 0.0 ! ! A29 A(2,14,11) 98.6433 -DE/DX = 0.0 ! ! A30 A(2,14,15) 73.4522 -DE/DX = 0.0 ! ! A31 A(2,14,16) 117.0254 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.8971 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.6501 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.2147 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -156.9447 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 33.4882 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.7117 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -170.2788 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 109.9513 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -59.6158 -DE/DX = 0.0 ! ! D7 D(3,1,14,11) 176.8598 -DE/DX = 0.0 ! ! D8 D(3,1,14,15) -60.206 -DE/DX = 0.0 ! ! D9 D(3,1,14,16) 54.009 -DE/DX = 0.0 ! ! D10 D(4,1,14,11) 52.0005 -DE/DX = 0.0 ! ! D11 D(4,1,14,15) 174.9347 -DE/DX = 0.0 ! ! D12 D(4,1,14,16) -70.8504 -DE/DX = 0.0 ! ! D13 D(1,4,6,7) 169.7234 -DE/DX = 0.0 ! ! D14 D(1,4,6,8) -0.0229 -DE/DX = 0.0 ! ! D15 D(5,4,6,7) -0.0271 -DE/DX = 0.0 ! ! D16 D(5,4,6,8) -169.7735 -DE/DX = 0.0 ! ! D17 D(4,6,8,9) -33.4457 -DE/DX = 0.0 ! ! D18 D(4,6,8,10) 170.2545 -DE/DX = 0.0 ! ! D19 D(4,6,8,11) 59.6678 -DE/DX = 0.0 ! ! D20 D(7,6,8,9) 156.9917 -DE/DX = 0.0 ! ! D21 D(7,6,8,10) 0.6919 -DE/DX = 0.0 ! ! D22 D(7,6,8,11) -109.8949 -DE/DX = 0.0 ! ! D23 D(6,8,9,13) 122.7345 -DE/DX = 0.0 ! ! D24 D(10,8,9,13) -79.3182 -DE/DX = 0.0 ! ! D25 D(6,8,11,12) 70.6871 -DE/DX = 0.0 ! ! D26 D(6,8,11,13) -175.1021 -DE/DX = 0.0 ! ! D27 D(6,8,11,14) -52.1699 -DE/DX = 0.0 ! ! D28 D(10,8,11,12) -54.1515 -DE/DX = 0.0 ! ! D29 D(10,8,11,13) 60.0593 -DE/DX = 0.0 ! ! D30 D(10,8,11,14) -177.0085 -DE/DX = 0.0 ! ! D31 D(8,9,11,13) 123.2626 -DE/DX = 0.0 ! ! D32 D(8,11,14,1) 0.0966 -DE/DX = 0.0 ! ! D33 D(8,11,14,2) -26.0915 -DE/DX = 0.0 ! ! D34 D(8,11,14,15) -101.9235 -DE/DX = 0.0 ! ! D35 D(8,11,14,16) 102.5408 -DE/DX = 0.0 ! ! D36 D(9,11,14,1) 26.2403 -DE/DX = 0.0 ! ! D37 D(9,11,14,2) 0.0523 -DE/DX = 0.0 ! ! D38 D(9,11,14,15) -75.7798 -DE/DX = 0.0 ! ! D39 D(9,11,14,16) 128.6845 -DE/DX = 0.0 ! ! D40 D(12,11,14,1) -102.3697 -DE/DX = 0.0 ! ! D41 D(12,11,14,2) -128.5578 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) 155.6101 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) 0.0745 -DE/DX = 0.0 ! ! D44 D(13,11,14,1) 102.0741 -DE/DX = 0.0 ! ! D45 D(13,11,14,2) 75.886 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) 0.054 -DE/DX = 0.0 ! ! D47 D(13,11,14,16) -155.4817 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.247790 0.487525 -0.010543 2 1 0 -1.452240 0.049383 0.961408 3 1 0 -1.604321 1.504511 -0.106387 4 6 0 -0.244594 0.007143 -0.827130 5 1 0 0.194059 0.649134 -1.590528 6 6 0 0.077002 -1.366727 -0.841344 7 1 0 0.751156 -1.732250 -1.615482 8 6 0 -0.604602 -2.258336 -0.038700 9 1 0 -0.978087 -1.975590 0.940605 10 1 0 -0.473584 -3.325811 -0.156255 11 6 0 -2.569980 -1.972294 -0.765521 12 1 0 -2.300912 -2.465832 -1.691587 13 1 0 -2.942372 -2.639744 0.001424 14 6 0 -2.885395 -0.627073 -0.750079 15 1 0 -3.511053 -0.211589 0.029924 16 1 0 -2.869616 -0.045588 -1.663999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085567 0.000000 3 H 1.081925 1.811274 0.000000 4 C 1.379849 2.158486 2.147193 0.000000 5 H 2.145087 3.095542 2.483649 1.089654 0.000000 6 C 2.425604 2.755697 3.407494 1.411079 2.153758 7 H 3.391020 3.830083 4.278114 2.153719 2.445807 8 C 2.820325 2.654104 3.893974 2.425618 3.391078 9 H 2.654120 2.079848 3.687745 2.755744 3.830109 10 H 3.893861 3.687665 4.961155 3.407505 4.278209 11 C 2.892902 2.884233 3.668123 3.054404 3.897747 12 H 3.557708 3.752989 4.331480 3.330365 3.992256 13 H 3.556903 3.220787 4.356243 3.869175 4.815416 14 C 2.114471 2.332533 2.568879 2.716983 3.437746 15 H 2.369126 2.274748 2.568893 3.384101 4.134558 16 H 2.376645 2.985085 2.535731 2.755698 3.142315 6 7 8 9 10 6 C 0.000000 7 H 1.089670 0.000000 8 C 1.379778 2.145014 0.000000 9 H 2.158534 3.095654 1.085576 0.000000 10 H 2.147208 2.483700 1.081891 1.811276 0.000000 11 C 2.716427 3.436568 2.114899 2.333452 2.568675 12 H 2.754164 3.139913 2.377510 2.986408 2.536915 13 H 3.383408 4.132805 2.369019 2.276308 2.567190 14 C 3.054703 3.898056 2.892938 2.883528 3.667785 15 H 3.868797 4.815205 3.555466 3.218222 4.354223 16 H 3.332376 3.994643 3.559233 3.753232 4.332912 11 12 13 14 15 11 C 0.000000 12 H 1.083316 0.000000 13 H 1.082760 1.818791 0.000000 14 C 1.381790 2.146879 2.149151 0.000000 15 H 2.149054 3.083772 2.494022 1.082811 0.000000 16 H 2.146914 2.486316 3.083598 1.083340 1.818894 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 0.378845 1.410448 0.509477 2 1 0 0.063823 1.040301 1.480152 3 1 0 0.264860 2.480842 0.400737 4 6 0 1.259815 0.706074 -0.285338 5 1 0 1.845786 1.223565 -1.044408 6 6 0 1.260375 -0.705005 -0.285077 7 1 0 1.846432 -1.222242 -1.044277 8 6 0 0.380385 -1.409877 0.510260 9 1 0 0.064789 -1.039547 1.480688 10 1 0 0.266879 -2.480313 0.401765 11 6 0 -1.455849 -0.691645 -0.254715 12 1 0 -1.290792 -1.242924 -1.172550 13 1 0 -1.983163 -1.248966 0.509290 14 6 0 -1.456934 0.690145 -0.253457 15 1 0 -1.984499 1.245055 0.512200 16 1 0 -1.293936 1.243389 -1.170505 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991397 3.8665224 2.4559829 ********************************************************************** 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 -- -1.05768 -0.95265 -0.92620 -0.80597 -0.75183 Alpha occ. eigenvalues -- -0.65650 -0.61927 -0.58827 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50174 -0.46228 -0.46105 -0.44024 -0.42926 Alpha occ. eigenvalues -- -0.32754 -0.32533 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09825 0.18495 0.19364 Alpha virt. eigenvalues -- 0.20969 0.21011 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22900 0.23495 0.23825 0.23972 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24927 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05768 -0.95265 -0.92620 -0.80597 -0.75183 1 1 C 1S 0.34933 -0.08915 0.47064 0.36860 -0.04162 2 1PX 0.04149 -0.11787 0.05604 -0.05854 -0.16481 3 1PY -0.09845 0.03976 0.01115 0.08491 0.02288 4 1PZ -0.05780 0.03545 -0.05755 0.12107 0.05066 5 2 H 1S 0.16155 -0.00770 0.17527 0.23630 0.03383 6 3 H 1S 0.12143 -0.01622 0.22683 0.21648 0.00714 7 4 C 1S 0.42072 -0.30398 0.28792 -0.26971 -0.18304 8 1PX -0.08915 -0.01591 -0.08319 -0.14993 -0.01584 9 1PY -0.06858 0.06950 0.20459 0.20382 -0.12135 10 1PZ 0.05902 -0.01161 0.06468 0.17735 -0.00880 11 5 H 1S 0.13869 -0.12361 0.13523 -0.18310 -0.11901 12 6 C 1S 0.42079 -0.30411 -0.28772 -0.26953 0.18338 13 1PX -0.08921 -0.01582 0.08300 -0.14975 0.01622 14 1PY 0.06848 -0.06942 0.20470 -0.20401 -0.12096 15 1PZ 0.05902 -0.01164 -0.06475 0.17749 0.00865 16 7 H 1S 0.13873 -0.12366 -0.13515 -0.18301 0.11922 17 8 C 1S 0.34938 -0.08945 -0.47051 0.36876 0.04117 18 1PX 0.04140 -0.11780 -0.05596 -0.05836 0.16473 19 1PY 0.09847 -0.03988 0.01115 -0.08491 0.02324 20 1PZ -0.05792 0.03549 0.05762 0.12106 -0.05068 21 9 H 1S 0.16154 -0.00783 -0.17517 0.23632 -0.03397 22 10 H 1S 0.12146 -0.01633 -0.22679 0.21655 -0.00752 23 11 C 1S 0.27704 0.50613 -0.11952 -0.12830 -0.40896 24 1PX 0.04590 -0.04495 -0.03286 0.05740 0.03666 25 1PY 0.06287 0.14401 0.08513 -0.08298 0.27850 26 1PZ 0.01263 -0.00497 -0.01091 0.06217 0.00343 27 12 H 1S 0.11896 0.19657 -0.08214 -0.05962 -0.27192 28 13 H 1S 0.11320 0.21066 -0.07944 -0.01921 -0.28973 29 14 C 1S 0.27704 0.50622 0.11927 -0.12778 0.40905 30 1PX 0.04600 -0.04470 0.03281 0.05732 -0.03718 31 1PY -0.06283 -0.14401 0.08526 0.08332 0.27836 32 1PZ 0.01250 -0.00521 0.01095 0.06225 -0.00294 33 15 H 1S 0.11321 0.21071 0.07928 -0.01887 0.28969 34 16 H 1S 0.11892 0.19666 0.08209 -0.05924 0.27197 6 7 8 9 10 O O O O O Eigenvalues -- -0.65650 -0.61927 -0.58827 -0.53047 -0.51234 1 1 C 1S -0.23987 -0.06004 -0.00910 -0.00426 0.02880 2 1PX 0.14984 -0.01532 -0.08308 -0.24094 -0.00957 3 1PY -0.11924 -0.34617 0.09866 0.04807 0.04942 4 1PZ -0.25288 0.15552 0.15906 0.30683 0.14768 5 2 H 1S -0.24380 0.14818 0.10482 0.23684 0.10506 6 3 H 1S -0.18754 -0.26308 0.05773 0.03524 0.03420 7 4 C 1S 0.28068 -0.00148 0.02500 -0.01992 -0.01988 8 1PX 0.07047 -0.13007 0.20765 0.18665 0.14026 9 1PY 0.16650 -0.29730 -0.03799 -0.28600 0.05549 10 1PZ -0.11741 0.23173 -0.13220 -0.16017 -0.07079 11 5 H 1S 0.25963 -0.24399 0.13820 0.04727 0.10220 12 6 C 1S -0.28055 -0.00130 0.02516 -0.01993 -0.01963 13 1PX -0.07040 -0.13023 0.20765 0.18637 0.14025 14 1PY 0.16680 0.29718 0.03801 0.28610 -0.05548 15 1PZ 0.11743 0.23156 -0.13247 -0.16031 -0.07069 16 7 H 1S -0.25963 -0.24382 0.13842 0.04727 0.10228 17 8 C 1S 0.23978 -0.06022 -0.00935 -0.00421 0.02878 18 1PX -0.14984 -0.01558 -0.08307 -0.24080 -0.00946 19 1PY -0.11908 0.34633 -0.09875 -0.04819 -0.04858 20 1PZ 0.25322 0.15517 0.15861 0.30703 0.14795 21 9 H 1S 0.24400 0.14799 0.10440 0.23696 0.10539 22 10 H 1S 0.18737 -0.26322 0.05772 0.03530 0.03354 23 11 C 1S -0.14373 -0.01021 -0.00295 -0.02067 0.02215 24 1PX 0.03155 0.00542 -0.20038 0.11007 0.11505 25 1PY 0.09381 0.09555 -0.04523 -0.19031 0.56156 26 1PZ 0.05003 0.13621 0.42600 -0.22220 -0.02946 27 12 H 1S -0.12490 -0.11895 -0.24204 0.19875 -0.16997 28 13 H 1S -0.07753 0.02116 0.28218 -0.07459 -0.25522 29 14 C 1S 0.14380 -0.01046 -0.00311 -0.02079 0.02201 30 1PX -0.03205 0.00567 -0.20019 0.10974 0.11592 31 1PY 0.09346 -0.09596 0.04403 0.19083 -0.56138 32 1PZ -0.04941 0.13629 0.42627 -0.22183 -0.03036 33 15 H 1S 0.07770 0.02117 0.28215 -0.07470 -0.25513 34 16 H 1S 0.12453 -0.11931 -0.24215 0.19859 -0.17022 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46228 -0.46105 -0.44024 -0.42926 1 1 C 1S -0.05078 -0.00700 -0.05271 0.00564 -0.01050 2 1PX -0.08752 0.31302 -0.11353 0.07369 -0.10654 3 1PY 0.48463 -0.04663 -0.01192 0.32970 -0.05792 4 1PZ -0.11753 0.22618 0.29494 -0.03616 0.23685 5 2 H 1S -0.18669 0.09137 0.20070 -0.15761 0.18502 6 3 H 1S 0.34729 -0.08521 -0.05424 0.26938 -0.06331 7 4 C 1S -0.06361 0.02308 0.06551 0.04710 0.02014 8 1PX 0.14296 0.28428 0.25139 0.04333 0.14692 9 1PY 0.00413 0.18499 0.02627 -0.38702 -0.00445 10 1PZ -0.20112 0.27635 -0.20663 0.19787 -0.13840 11 5 H 1S 0.12695 0.05426 0.27294 -0.22166 0.16255 12 6 C 1S 0.06368 0.02309 -0.06563 0.04683 -0.02042 13 1PX -0.14260 0.28499 -0.25075 0.04157 -0.14745 14 1PY 0.00401 -0.18474 0.02456 0.38713 -0.00632 15 1PZ 0.20165 0.27588 0.20673 0.19904 0.13692 16 7 H 1S -0.12703 0.05470 -0.27215 -0.22329 -0.16136 17 8 C 1S 0.05076 -0.00708 0.05260 0.00583 0.01052 18 1PX 0.08752 0.31287 0.11398 0.07483 0.10545 19 1PY 0.48477 0.04622 -0.01106 -0.33011 -0.05596 20 1PZ 0.11749 0.22611 -0.29445 -0.03837 -0.23687 21 9 H 1S 0.18669 0.09112 -0.20017 -0.15937 -0.18414 22 10 H 1S -0.34736 -0.08475 0.05337 0.26995 0.06182 23 11 C 1S 0.02237 0.01011 0.00111 0.00360 0.00030 24 1PX -0.00069 -0.30338 0.11959 -0.16871 -0.15800 25 1PY -0.00399 -0.03450 -0.00170 0.10852 -0.00149 26 1PZ 0.04543 -0.18927 -0.26995 -0.04864 0.37583 27 12 H 1S -0.02432 0.09140 0.20004 -0.03181 -0.27945 28 13 H 1S 0.03522 0.02547 -0.20553 -0.00838 0.28219 29 14 C 1S -0.02236 0.01007 -0.00105 0.00360 -0.00035 30 1PX -0.00016 -0.30310 -0.11892 -0.16813 0.15909 31 1PY -0.00308 0.03432 -0.00195 -0.10870 -0.00043 32 1PZ -0.04544 -0.18994 0.26986 -0.05005 -0.37553 33 15 H 1S -0.03468 0.02470 0.20553 -0.00932 -0.28246 34 16 H 1S 0.02458 0.09214 -0.19968 -0.03077 0.27932 16 17 18 19 20 O O V V V Eigenvalues -- -0.32754 -0.32533 0.01731 0.03067 0.09825 1 1 C 1S 0.05709 -0.04514 -0.08135 -0.01839 -0.04934 2 1PX -0.46748 0.04075 0.47977 -0.02926 0.34807 3 1PY -0.15978 0.04014 0.14487 0.00673 0.09837 4 1PZ -0.26484 -0.03946 0.28357 -0.02094 0.17987 5 2 H 1S 0.00540 -0.09719 0.01218 -0.07278 0.01734 6 3 H 1S -0.04121 0.00920 0.00714 -0.00184 -0.02123 7 4 C 1S 0.00056 0.00634 -0.00426 0.01678 -0.05365 8 1PX -0.20245 0.34424 -0.22948 0.34318 -0.30369 9 1PY -0.03515 0.02246 -0.04747 0.00938 -0.00309 10 1PZ -0.25053 0.29972 -0.20952 0.29212 -0.29857 11 5 H 1S 0.05361 -0.00734 -0.03352 -0.01101 0.00095 12 6 C 1S -0.00040 0.00636 -0.00425 -0.01675 0.05367 13 1PX 0.21076 0.33949 -0.22833 -0.34427 0.30377 14 1PY -0.03538 -0.02121 0.04719 0.00917 -0.00274 15 1PZ 0.25756 0.29338 -0.20841 -0.29280 0.29836 16 7 H 1S -0.05382 -0.00593 -0.03356 0.01093 -0.00107 17 8 C 1S -0.05798 -0.04377 -0.08124 0.01802 0.04917 18 1PX 0.46855 0.02957 0.47996 0.03121 -0.34791 19 1PY -0.16026 -0.03630 -0.14445 0.00611 0.09800 20 1PZ 0.26382 -0.04551 0.28360 0.02208 -0.17987 21 9 H 1S -0.00781 -0.09682 0.01186 0.07269 -0.01731 22 10 H 1S 0.04141 0.00818 0.00704 0.00190 0.02132 23 11 C 1S 0.02650 0.07475 0.04545 -0.06994 -0.05839 24 1PX -0.21223 0.47984 0.21516 -0.48670 -0.34836 25 1PY -0.02399 -0.09941 -0.04218 0.06993 0.05608 26 1PZ -0.10679 0.18737 0.09148 -0.19705 -0.14670 27 12 H 1S 0.07581 0.02250 0.04258 0.03120 0.00187 28 13 H 1S 0.05238 0.00956 0.04856 0.04320 -0.00075 29 14 C 1S -0.02469 0.07539 0.04523 0.07016 0.05847 30 1PX 0.22367 0.47470 0.21310 0.48755 0.34863 31 1PY -0.02148 0.10039 0.04209 0.07053 0.05646 32 1PZ 0.11120 0.18428 0.09034 0.19708 0.14640 33 15 H 1S -0.05198 0.01056 0.04857 -0.04284 0.00093 34 16 H 1S -0.07551 0.02452 0.04292 -0.03126 -0.00196 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19364 0.20969 0.21011 0.21629 1 1 C 1S -0.03970 -0.14400 0.02973 -0.01806 -0.14589 2 1PX -0.13031 -0.22017 0.00134 -0.00915 -0.10990 3 1PY 0.22596 0.08906 0.00124 0.04010 0.40392 4 1PZ 0.02733 0.31198 0.00576 -0.01839 -0.07947 5 2 H 1S 0.07503 -0.20593 -0.02024 0.03842 0.28590 6 3 H 1S -0.24686 0.04571 -0.02624 -0.02886 -0.29779 7 4 C 1S -0.14328 0.07236 0.00576 0.02420 0.24247 8 1PX -0.05767 -0.29671 -0.00643 -0.00122 -0.07280 9 1PY 0.56926 0.06185 -0.03733 0.01644 0.15071 10 1PZ 0.04753 0.29506 -0.00658 0.00442 0.07004 11 5 H 1S -0.11057 0.31066 0.01472 -0.02052 -0.16606 12 6 C 1S 0.14339 0.07211 -0.00658 0.02409 0.24146 13 1PX 0.05677 -0.29652 0.00669 -0.00113 -0.07175 14 1PY 0.56919 -0.06279 -0.03671 -0.01810 -0.15069 15 1PZ -0.04735 0.29541 0.00620 0.00473 0.06943 16 7 H 1S 0.11098 0.31061 -0.01428 -0.02114 -0.16615 17 8 C 1S 0.03953 -0.14404 -0.02873 -0.01937 -0.14530 18 1PX 0.12982 -0.22025 -0.00091 -0.00926 -0.10876 19 1PY 0.22591 -0.08943 0.00260 -0.03998 -0.40388 20 1PZ -0.02698 0.31204 -0.00511 -0.01827 -0.08045 21 9 H 1S -0.07533 -0.20585 0.01872 0.03899 0.28669 22 10 H 1S 0.24690 0.04535 0.02696 -0.02767 -0.29817 23 11 C 1S 0.01089 0.00308 0.20575 -0.02082 -0.01615 24 1PX 0.00021 0.01149 0.06406 0.17384 -0.00068 25 1PY 0.02360 -0.00167 0.62692 0.03434 0.01602 26 1PZ 0.00047 -0.00455 0.03460 -0.39844 0.04783 27 12 H 1S 0.00324 -0.00740 0.17384 -0.36228 0.06335 28 13 H 1S 0.00910 0.00550 0.15706 0.41557 -0.02819 29 14 C 1S -0.01088 0.00307 -0.20460 -0.02903 -0.01632 30 1PX -0.00021 0.01140 -0.07203 0.17054 -0.00037 31 1PY 0.02359 0.00203 0.62782 -0.00828 -0.01643 32 1PZ -0.00049 -0.00454 -0.01743 -0.39993 0.04776 33 15 H 1S -0.00905 0.00531 -0.17370 0.40908 -0.02787 34 16 H 1S -0.00332 -0.00753 -0.15936 -0.36901 0.06357 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22492 0.22900 0.23495 0.23825 1 1 C 1S 0.21309 -0.16667 0.39967 0.00802 0.18654 2 1PX 0.23181 0.01933 -0.04582 0.01065 -0.05108 3 1PY -0.03795 0.11591 0.14287 0.01543 0.36960 4 1PZ -0.34154 -0.15139 0.14477 0.01125 -0.00758 5 2 H 1S 0.20190 0.31423 -0.32104 0.00321 -0.02484 6 3 H 1S -0.14902 -0.00163 -0.38464 0.00001 -0.43407 7 4 C 1S -0.35200 0.34007 -0.00623 0.07419 0.15161 8 1PX 0.24845 0.13174 0.05833 0.04254 -0.07848 9 1PY -0.03076 -0.05533 -0.03304 0.00494 -0.28437 10 1PZ -0.17374 -0.15568 -0.08055 -0.07043 0.10159 11 5 H 1S 0.04814 -0.39969 -0.05188 -0.11464 0.11003 12 6 C 1S 0.35270 -0.34021 -0.00592 -0.07357 -0.15133 13 1PX -0.24865 -0.13163 0.05822 -0.04244 0.07875 14 1PY -0.03135 -0.05524 0.03305 0.00442 -0.28459 15 1PZ 0.17414 0.15579 -0.08053 0.07030 -0.10168 16 7 H 1S -0.04851 0.39986 -0.05204 0.11386 -0.11043 17 8 C 1S -0.21374 0.16694 0.39953 -0.00863 -0.18664 18 1PX -0.23198 -0.01944 -0.04602 -0.01082 0.05074 19 1PY -0.03929 0.11566 -0.14285 0.01554 0.36992 20 1PZ 0.34126 0.15115 0.14487 -0.01116 0.00781 21 9 H 1S -0.20082 -0.31418 -0.32106 -0.00289 0.02453 22 10 H 1S 0.14821 0.00116 -0.38459 0.00048 0.43442 23 11 C 1S -0.00737 0.08897 0.09878 -0.47068 -0.02664 24 1PX 0.01918 -0.03852 -0.02239 0.13185 -0.00497 25 1PY -0.00771 0.02373 -0.06809 -0.03091 -0.04026 26 1PZ 0.00297 0.01456 -0.01954 -0.06218 0.02912 27 12 H 1S 0.00472 -0.03591 -0.10321 0.25305 0.01880 28 13 H 1S 0.00305 -0.07171 -0.07812 0.40753 -0.02336 29 14 C 1S 0.00712 -0.08906 0.09945 0.47092 0.02663 30 1PX -0.01925 0.03847 -0.02252 -0.13184 0.00501 31 1PY -0.00792 0.02374 0.06760 -0.03108 -0.04022 32 1PZ -0.00250 -0.01446 -0.01959 0.06221 -0.02911 33 15 H 1S -0.00322 0.07172 -0.07817 -0.40778 0.02329 34 16 H 1S -0.00405 0.03609 -0.10363 -0.25331 -0.01869 31 32 33 34 V V V V Eigenvalues -- 0.23972 0.24446 0.24461 0.24927 1 1 C 1S 0.09258 0.00095 0.10146 -0.31171 2 1PX 0.12646 -0.00556 -0.04602 0.02341 3 1PY 0.14348 0.02420 -0.01171 0.08967 4 1PZ -0.22852 -0.00933 0.05695 -0.17374 5 2 H 1S 0.17173 0.01342 -0.12830 0.38453 6 3 H 1S -0.19943 -0.02572 -0.06107 0.10419 7 4 C 1S -0.29811 0.01292 0.01718 -0.06283 8 1PX -0.06809 -0.00953 0.03853 -0.19798 9 1PY -0.24358 -0.02346 0.01535 -0.05223 10 1PZ 0.12830 0.01343 -0.02868 0.26136 11 5 H 1S 0.39652 0.00998 -0.05119 0.28390 12 6 C 1S -0.29828 -0.01239 0.01769 0.06266 13 1PX -0.06814 0.01106 0.03845 0.19786 14 1PY 0.24334 -0.02389 -0.01437 -0.05203 15 1PZ 0.12823 -0.01454 -0.02848 -0.26127 16 7 H 1S 0.39643 -0.01181 -0.05110 -0.28363 17 8 C 1S 0.09215 0.00336 0.10183 0.31158 18 1PX 0.12664 0.00373 -0.04617 -0.02347 19 1PY -0.14312 0.02447 0.01077 0.08968 20 1PZ -0.22884 0.01147 0.05654 0.17345 21 9 H 1S 0.17225 -0.01852 -0.12797 -0.38425 22 10 H 1S -0.19892 0.02290 -0.06228 -0.10416 23 11 C 1S -0.04533 0.10039 -0.36150 -0.06458 24 1PX 0.00376 0.16531 0.04873 -0.01044 25 1PY 0.03307 0.01118 0.27289 0.01603 26 1PZ 0.00754 -0.45011 0.05656 -0.00112 27 12 H 1S 0.04577 -0.41889 0.38272 0.05652 28 13 H 1S 0.04096 0.27768 0.32630 0.05572 29 14 C 1S -0.04444 -0.11446 -0.35688 0.06497 30 1PX 0.00372 -0.16289 0.05564 0.01034 31 1PY -0.03306 -0.00063 -0.27294 0.01635 32 1PZ 0.00730 0.45201 0.03839 0.00113 33 15 H 1S 0.04039 -0.26462 0.33649 -0.05613 34 16 H 1S 0.04505 0.43343 0.36571 -0.05689 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12399 2 1PX -0.03121 0.98516 3 1PY 0.03048 0.00286 1.08811 4 1PZ 0.03542 -0.02434 -0.04794 1.07117 5 2 H 1S 0.55215 -0.24642 -0.30660 0.70781 0.85080 6 3 H 1S 0.55288 -0.07309 0.80670 -0.10558 -0.00635 7 4 C 1S 0.29849 0.33410 -0.25595 -0.27037 0.00167 8 1PX -0.36423 0.19607 0.34422 0.51659 0.02995 9 1PY 0.23867 0.30679 -0.06626 -0.18057 -0.00605 10 1PZ 0.25167 0.62768 -0.12746 0.07674 0.00071 11 5 H 1S -0.01270 -0.01419 0.00702 0.02012 0.07757 12 6 C 1S -0.00277 -0.00241 0.01311 -0.00890 -0.01652 13 1PX -0.00709 0.00219 0.01876 -0.01479 -0.03885 14 1PY -0.00749 -0.02566 0.01552 0.00069 -0.01710 15 1PZ -0.01579 -0.02080 0.00112 -0.01488 -0.03439 16 7 H 1S 0.03981 0.05915 -0.02665 -0.02001 0.00759 17 8 C 1S -0.03377 0.04133 0.02947 0.01845 0.00453 18 1PX 0.04147 -0.22938 -0.07239 -0.12798 -0.00089 19 1PY -0.02947 0.07210 0.02695 0.04447 0.01642 20 1PZ 0.01852 -0.12790 -0.04463 -0.11509 0.00240 21 9 H 1S 0.00452 -0.00084 -0.01641 0.00243 0.04888 22 10 H 1S 0.01343 -0.01320 -0.00996 -0.00216 0.00060 23 11 C 1S -0.00426 -0.00869 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14 15 11 5 H 1S 0.86249 12 6 C 1S -0.01954 1.10056 13 1PX -0.00764 0.05278 1.00959 14 1PY -0.01995 -0.02897 -0.02691 0.99308 15 1PZ -0.00999 -0.03463 -0.00523 0.02308 1.05065 16 7 H 1S -0.01510 0.56720 0.42546 -0.38003 -0.56418 17 8 C 1S 0.03983 0.29854 -0.36383 -0.23894 0.25202 18 1PX 0.05907 0.33381 0.19704 -0.30630 0.62758 19 1PY 0.02670 0.25615 -0.34382 -0.06669 0.12813 20 1PZ -0.02006 -0.27054 0.51661 0.18111 0.07638 21 9 H 1S 0.00759 0.00167 0.02991 0.00608 0.00065 22 10 H 1S -0.01274 -0.01343 0.01603 0.00254 -0.00269 23 11 C 1S 0.00346 -0.00182 0.02100 -0.00426 0.02366 24 1PX 0.00329 -0.00219 -0.00777 -0.00049 -0.01324 25 1PY -0.00006 0.00068 -0.02388 0.00597 -0.02095 26 1PZ 0.00161 0.00573 0.00277 -0.00785 0.00328 27 12 H 1S 0.00307 0.00072 0.02812 -0.00426 0.02064 28 13 H 1S 0.00247 0.00800 0.03170 -0.00792 0.03355 29 14 C 1S 0.00421 -0.00624 0.03933 -0.00577 0.02946 30 1PX 0.02530 -0.01333 0.21622 -0.02306 0.17240 31 1PY 0.00143 -0.00013 0.02939 -0.00576 0.02466 32 1PZ 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0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.86534 7 4 C 1S 0.00000 1.10057 8 1PX 0.00000 0.00000 1.00954 9 1PY 0.00000 0.00000 0.00000 0.99311 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.05075 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 0.86249 12 6 C 1S 0.00000 1.10056 13 1PX 0.00000 0.00000 1.00959 14 1PY 0.00000 0.00000 0.00000 0.99308 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05065 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86249 17 8 C 1S 0.00000 1.12399 18 1PX 0.00000 0.00000 0.98521 19 1PY 0.00000 0.00000 0.00000 1.08816 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07110 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 0.85080 22 10 H 1S 0.00000 0.86533 23 11 C 1S 0.00000 0.00000 1.11902 24 1PX 0.00000 0.00000 0.00000 1.02286 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02275 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 1.11569 27 12 H 1S 0.00000 0.85615 28 13 H 1S 0.00000 0.00000 0.86253 29 14 C 1S 0.00000 0.00000 0.00000 1.11901 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02286 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 1.02274 32 1PZ 0.00000 1.11572 33 15 H 1S 0.00000 0.00000 0.86256 34 16 H 1S 0.00000 0.00000 0.00000 0.85612 Gross orbital populations: 1 1 1 C 1S 1.12399 2 1PX 0.98516 3 1PY 1.08811 4 1PZ 1.07117 5 2 H 1S 0.85080 6 3 H 1S 0.86534 7 4 C 1S 1.10057 8 1PX 1.00954 9 1PY 0.99311 10 1PZ 1.05075 11 5 H 1S 0.86249 12 6 C 1S 1.10056 13 1PX 1.00959 14 1PY 0.99308 15 1PZ 1.05065 16 7 H 1S 0.86249 17 8 C 1S 1.12399 18 1PX 0.98521 19 1PY 1.08816 20 1PZ 1.07110 21 9 H 1S 0.85080 22 10 H 1S 0.86533 23 11 C 1S 1.11902 24 1PX 1.02286 25 1PY 1.02275 26 1PZ 1.11569 27 12 H 1S 0.85615 28 13 H 1S 0.86253 29 14 C 1S 1.11901 30 1PX 1.02286 31 1PY 1.02274 32 1PZ 1.11572 33 15 H 1S 0.86256 34 16 H 1S 0.85612 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268431 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850800 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865343 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153970 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862490 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153873 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862495 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268453 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850800 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865333 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280326 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856150 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 0.862529 0.000000 0.000000 0.000000 14 C 0.000000 4.280329 0.000000 0.000000 15 H 0.000000 0.000000 0.862558 0.000000 16 H 0.000000 0.000000 0.000000 0.856120 Mulliken charges: 1 1 C -0.268431 2 H 0.149200 3 H 0.134657 4 C -0.153970 5 H 0.137510 6 C -0.153873 7 H 0.137505 8 C -0.268453 9 H 0.149200 10 H 0.134667 11 C -0.280326 12 H 0.143850 13 H 0.137471 14 C -0.280329 15 H 0.137442 16 H 0.143880 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015425 4 C -0.016459 6 C -0.016368 8 C 0.015415 11 C 0.000994 14 C 0.000993 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5311 Y= -0.0004 Z= 0.1482 Tot= 0.5514 N-N= 1.440493950600D+02 E-N=-2.461487227776D+02 KE=-2.102708611151D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057681 -1.075226 2 O -0.952646 -0.971414 3 O -0.926201 -0.941247 4 O -0.805972 -0.818335 5 O -0.751834 -0.777562 6 O -0.656498 -0.680207 7 O -0.619272 -0.613098 8 O -0.588266 -0.586501 9 O -0.530473 -0.499590 10 O -0.512341 -0.489800 11 O -0.501739 -0.505138 12 O -0.462284 -0.453818 13 O -0.461052 -0.480599 14 O -0.440240 -0.447723 15 O -0.429258 -0.457706 16 O -0.327544 -0.360853 17 O -0.325329 -0.354726 18 V 0.017310 -0.260074 19 V 0.030672 -0.254554 20 V 0.098254 -0.218328 21 V 0.184949 -0.168026 22 V 0.193644 -0.188120 23 V 0.209691 -0.151740 24 V 0.210108 -0.237024 25 V 0.216287 -0.211622 26 V 0.218215 -0.178927 27 V 0.224918 -0.243696 28 V 0.229002 -0.244544 29 V 0.234950 -0.245883 30 V 0.238251 -0.189009 31 V 0.239722 -0.207091 32 V 0.244461 -0.201747 33 V 0.244614 -0.228606 34 V 0.249274 -0.209641 Total kinetic energy from orbitals=-2.102708611151D+01 1|1| IMPERIAL COLLEGE-CHWS-272|FTS|RPM6|ZDO|C6H10|JAG115|16-Nov-2017|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=u ltrafine pop=full gfprint||Title Card Required||0,1|C,-1.2477902947,0. 4875245572,-0.0105432189|H,-1.4522402845,0.0493828336,0.9614077703|H,- 1.6043207613,1.5045109365,-0.1063870533|C,-0.2445941926,0.0071430441,- 0.827129762|H,0.1940594003,0.6491342307,-1.5905277828|C,0.0770019647,- 1.3667267852,-0.8413444424|H,0.7511561062,-1.7322503364,-1.6154819259| C,-0.6046022854,-2.2583355583,-0.0387002186|H,-0.9780872364,-1.9755896 802,0.9406048217|H,-0.4735837713,-3.3258109652,-0.1562548613|C,-2.5699 79938,-1.9722937216,-0.7655210113|H,-2.3009124176,-2.4658315594,-1.691 5865748|H,-2.942372112,-2.6397441136,0.001423598|C,-2.8853949461,-0.62 70726734,-0.7500785152|H,-3.511053347,-0.2115891369,0.0299243937|H,-2. 8696159242,-0.045587512,-1.6639992172||Version=EM64W-G09RevD.01|State= 1-A|HF=0.1128603|RMSD=2.341e-009|RMSF=2.096e-005|Dipole=-0.2023051,-0. 048084,0.0617699|PG=C01 [X(C6H10)]||@ Happiness is a conscious choice, not an automatic response. -- Mildred Barthel Job cpu time: 0 days 0 hours 1 minutes 17.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 19:18:57 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jag115\Desktop\transition_state_lab\one\butadiene_ethene_opt_ts_pm6_mo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2477902947,0.4875245572,-0.0105432189 H,0,-1.4522402845,0.0493828336,0.9614077703 H,0,-1.6043207613,1.5045109365,-0.1063870533 C,0,-0.2445941926,0.0071430441,-0.827129762 H,0,0.1940594003,0.6491342307,-1.5905277828 C,0,0.0770019647,-1.3667267852,-0.8413444424 H,0,0.7511561062,-1.7322503364,-1.6154819259 C,0,-0.6046022854,-2.2583355583,-0.0387002186 H,0,-0.9780872364,-1.9755896802,0.9406048217 H,0,-0.4735837713,-3.3258109652,-0.1562548613 C,0,-2.569979938,-1.9722937216,-0.7655210113 H,0,-2.3009124176,-2.4658315594,-1.6915865748 H,0,-2.942372112,-2.6397441136,0.001423598 C,0,-2.8853949461,-0.6270726734,-0.7500785152 H,0,-3.511053347,-0.2115891369,0.0299243937 H,0,-2.8696159242,-0.045587512,-1.6639992172 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0819 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3798 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1145 calculate D2E/DX2 analytically ! ! R5 R(2,14) 2.3325 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.4111 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0897 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.3798 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0856 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0819 calculate D2E/DX2 analytically ! ! R12 R(8,11) 2.1149 calculate D2E/DX2 analytically ! ! R13 R(9,11) 2.3335 calculate D2E/DX2 analytically ! ! R14 R(9,13) 2.2763 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0828 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3818 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0828 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0833 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3679 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.7538 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.9575 calculate D2E/DX2 analytically ! ! A4 A(3,1,14) 102.0808 calculate D2E/DX2 analytically ! ! A5 A(4,1,14) 99.9375 calculate D2E/DX2 analytically ! ! A6 A(1,4,5) 120.1434 calculate D2E/DX2 analytically ! ! A7 A(1,4,6) 120.705 calculate D2E/DX2 analytically ! ! A8 A(5,4,6) 118.3482 calculate D2E/DX2 analytically ! ! A9 A(4,6,7) 118.3435 calculate D2E/DX2 analytically ! ! A10 A(4,6,8) 120.7112 calculate D2E/DX2 analytically ! ! A11 A(7,6,8) 120.1413 calculate D2E/DX2 analytically ! ! A12 A(6,8,9) 121.764 calculate D2E/DX2 analytically ! ! A13 A(6,8,10) 120.9677 calculate D2E/DX2 analytically ! ! A14 A(6,8,11) 99.8898 calculate D2E/DX2 analytically ! ! A15 A(9,8,10) 113.3702 calculate D2E/DX2 analytically ! ! A16 A(10,8,11) 102.0431 calculate D2E/DX2 analytically ! ! A17 A(8,9,13) 81.2972 calculate D2E/DX2 analytically ! ! A18 A(8,11,12) 90.0773 calculate D2E/DX2 analytically ! ! A19 A(8,11,13) 89.5882 calculate D2E/DX2 analytically ! ! A20 A(8,11,14) 109.8743 calculate D2E/DX2 analytically ! ! A21 A(9,11,12) 117.0612 calculate D2E/DX2 analytically ! ! A22 A(9,11,14) 98.5648 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.2107 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 120.6487 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 120.9104 calculate D2E/DX2 analytically ! ! A26 A(1,14,11) 109.8952 calculate D2E/DX2 analytically ! ! A27 A(1,14,15) 89.6157 calculate D2E/DX2 analytically ! ! A28 A(1,14,16) 90.0479 calculate D2E/DX2 analytically ! ! A29 A(2,14,11) 98.6433 calculate D2E/DX2 analytically ! ! A30 A(2,14,15) 73.4522 calculate D2E/DX2 analytically ! ! A31 A(2,14,16) 117.0254 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 120.8971 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 120.6501 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.2147 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -156.9447 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 33.4882 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.7117 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -170.2788 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) 109.9513 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) -59.6158 calculate D2E/DX2 analytically ! ! D7 D(3,1,14,11) 176.8598 calculate D2E/DX2 analytically ! ! D8 D(3,1,14,15) -60.206 calculate D2E/DX2 analytically ! ! D9 D(3,1,14,16) 54.009 calculate D2E/DX2 analytically ! ! D10 D(4,1,14,11) 52.0005 calculate D2E/DX2 analytically ! ! D11 D(4,1,14,15) 174.9347 calculate D2E/DX2 analytically ! ! D12 D(4,1,14,16) -70.8504 calculate D2E/DX2 analytically ! ! D13 D(1,4,6,7) 169.7234 calculate D2E/DX2 analytically ! ! D14 D(1,4,6,8) -0.0229 calculate D2E/DX2 analytically ! ! D15 D(5,4,6,7) -0.0271 calculate D2E/DX2 analytically ! ! D16 D(5,4,6,8) -169.7735 calculate D2E/DX2 analytically ! ! D17 D(4,6,8,9) -33.4457 calculate D2E/DX2 analytically ! ! D18 D(4,6,8,10) 170.2545 calculate D2E/DX2 analytically ! ! D19 D(4,6,8,11) 59.6678 calculate D2E/DX2 analytically ! ! D20 D(7,6,8,9) 156.9917 calculate D2E/DX2 analytically ! ! D21 D(7,6,8,10) 0.6919 calculate D2E/DX2 analytically ! ! D22 D(7,6,8,11) -109.8949 calculate D2E/DX2 analytically ! ! D23 D(6,8,9,13) 122.7345 calculate D2E/DX2 analytically ! ! D24 D(10,8,9,13) -79.3182 calculate D2E/DX2 analytically ! ! D25 D(6,8,11,12) 70.6871 calculate D2E/DX2 analytically ! ! D26 D(6,8,11,13) -175.1021 calculate D2E/DX2 analytically ! ! D27 D(6,8,11,14) -52.1699 calculate D2E/DX2 analytically ! ! D28 D(10,8,11,12) -54.1515 calculate D2E/DX2 analytically ! ! D29 D(10,8,11,13) 60.0593 calculate D2E/DX2 analytically ! ! D30 D(10,8,11,14) -177.0085 calculate D2E/DX2 analytically ! ! D31 D(8,9,11,13) 123.2626 calculate D2E/DX2 analytically ! ! D32 D(8,11,14,1) 0.0966 calculate D2E/DX2 analytically ! ! D33 D(8,11,14,2) -26.0915 calculate D2E/DX2 analytically ! ! D34 D(8,11,14,15) -101.9235 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,16) 102.5408 calculate D2E/DX2 analytically ! ! D36 D(9,11,14,1) 26.2403 calculate D2E/DX2 analytically ! ! D37 D(9,11,14,2) 0.0523 calculate D2E/DX2 analytically ! ! D38 D(9,11,14,15) -75.7798 calculate D2E/DX2 analytically ! ! D39 D(9,11,14,16) 128.6845 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,1) -102.3697 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,2) -128.5578 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) 155.6101 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) 0.0745 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,1) 102.0741 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,2) 75.886 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) 0.054 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) -155.4817 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.247790 0.487525 -0.010543 2 1 0 -1.452240 0.049383 0.961408 3 1 0 -1.604321 1.504511 -0.106387 4 6 0 -0.244594 0.007143 -0.827130 5 1 0 0.194059 0.649134 -1.590528 6 6 0 0.077002 -1.366727 -0.841344 7 1 0 0.751156 -1.732250 -1.615482 8 6 0 -0.604602 -2.258336 -0.038700 9 1 0 -0.978087 -1.975590 0.940605 10 1 0 -0.473584 -3.325811 -0.156255 11 6 0 -2.569980 -1.972294 -0.765521 12 1 0 -2.300912 -2.465832 -1.691587 13 1 0 -2.942372 -2.639744 0.001424 14 6 0 -2.885395 -0.627073 -0.750079 15 1 0 -3.511053 -0.211589 0.029924 16 1 0 -2.869616 -0.045588 -1.663999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085567 0.000000 3 H 1.081925 1.811274 0.000000 4 C 1.379849 2.158486 2.147193 0.000000 5 H 2.145087 3.095542 2.483649 1.089654 0.000000 6 C 2.425604 2.755697 3.407494 1.411079 2.153758 7 H 3.391020 3.830083 4.278114 2.153719 2.445807 8 C 2.820325 2.654104 3.893974 2.425618 3.391078 9 H 2.654120 2.079848 3.687745 2.755744 3.830109 10 H 3.893861 3.687665 4.961155 3.407505 4.278209 11 C 2.892902 2.884233 3.668123 3.054404 3.897747 12 H 3.557708 3.752989 4.331480 3.330365 3.992256 13 H 3.556903 3.220787 4.356243 3.869175 4.815416 14 C 2.114471 2.332533 2.568879 2.716983 3.437746 15 H 2.369126 2.274748 2.568893 3.384101 4.134558 16 H 2.376645 2.985085 2.535731 2.755698 3.142315 6 7 8 9 10 6 C 0.000000 7 H 1.089670 0.000000 8 C 1.379778 2.145014 0.000000 9 H 2.158534 3.095654 1.085576 0.000000 10 H 2.147208 2.483700 1.081891 1.811276 0.000000 11 C 2.716427 3.436568 2.114899 2.333452 2.568675 12 H 2.754164 3.139913 2.377510 2.986408 2.536915 13 H 3.383408 4.132805 2.369019 2.276308 2.567190 14 C 3.054703 3.898056 2.892938 2.883528 3.667785 15 H 3.868797 4.815205 3.555466 3.218222 4.354223 16 H 3.332376 3.994643 3.559233 3.753232 4.332912 11 12 13 14 15 11 C 0.000000 12 H 1.083316 0.000000 13 H 1.082760 1.818791 0.000000 14 C 1.381790 2.146879 2.149151 0.000000 15 H 2.149054 3.083772 2.494022 1.082811 0.000000 16 H 2.146914 2.486316 3.083598 1.083340 1.818894 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 0.378845 1.410448 0.509477 2 1 0 0.063823 1.040301 1.480152 3 1 0 0.264860 2.480842 0.400737 4 6 0 1.259815 0.706074 -0.285338 5 1 0 1.845786 1.223565 -1.044408 6 6 0 1.260375 -0.705005 -0.285077 7 1 0 1.846432 -1.222242 -1.044277 8 6 0 0.380385 -1.409877 0.510260 9 1 0 0.064789 -1.039547 1.480688 10 1 0 0.266879 -2.480313 0.401765 11 6 0 -1.455849 -0.691645 -0.254715 12 1 0 -1.290792 -1.242924 -1.172550 13 1 0 -1.983163 -1.248966 0.509290 14 6 0 -1.456934 0.690145 -0.253457 15 1 0 -1.984499 1.245055 0.512200 16 1 0 -1.293936 1.243389 -1.170505 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991397 3.8665224 2.4559829 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.715913090833 2.665359729225 0.962772876008 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 0.120607813756 1.965883647420 2.797082043886 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 0.500512187828 4.688111967123 0.757282749631 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 2.380705346221 1.334286039687 -0.539210551513 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 3.488029406044 2.312203524501 -1.973644619113 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 2.381764073647 -1.332266907344 -0.538717052501 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 3.489250744362 -2.309701720725 -1.973396760794 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 0.718822660407 -2.664280557586 0.964252346318 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 0.122433037052 -1.964458849970 2.798094823733 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 0.504328135611 -4.687112008495 0.759225410328 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 -2.751155589714 -1.307018817913 -0.481341734209 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 -2.439243207716 -2.348785852523 -2.215799070341 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 -3.747634866845 -2.360203034768 0.962417708832 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 -2.753206170173 1.304184762064 -0.478963556207 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 -3.750159867300 2.352812196615 0.967917335878 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 -2.445183850116 2.349664642018 -2.211933589419 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 144.0493950600 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jag115\Desktop\transition_state_lab\one\butadiene_ethene_opt_ts_pm6_mo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860304951 A.U. after 2 cycles NFock= 1 Conv=0.17D-09 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.42D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.50D-07 Max=1.95D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=4.14D-08 Max=3.81D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=9.12D-09 Max=1.22D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.19D-09 Max=1.89D-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 -- -1.05768 -0.95265 -0.92620 -0.80597 -0.75183 Alpha occ. eigenvalues -- -0.65650 -0.61927 -0.58827 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50174 -0.46228 -0.46105 -0.44024 -0.42926 Alpha occ. eigenvalues -- -0.32754 -0.32533 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09825 0.18495 0.19364 Alpha virt. eigenvalues -- 0.20969 0.21011 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22900 0.23495 0.23825 0.23972 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24927 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05768 -0.95265 -0.92620 -0.80597 -0.75183 1 1 C 1S 0.34933 -0.08915 0.47064 0.36860 -0.04162 2 1PX 0.04149 -0.11787 0.05604 -0.05854 -0.16481 3 1PY -0.09845 0.03976 0.01115 0.08491 0.02288 4 1PZ -0.05780 0.03545 -0.05755 0.12107 0.05066 5 2 H 1S 0.16155 -0.00770 0.17527 0.23630 0.03383 6 3 H 1S 0.12143 -0.01622 0.22683 0.21648 0.00714 7 4 C 1S 0.42072 -0.30398 0.28792 -0.26971 -0.18304 8 1PX -0.08915 -0.01591 -0.08319 -0.14993 -0.01584 9 1PY -0.06858 0.06950 0.20459 0.20382 -0.12135 10 1PZ 0.05902 -0.01161 0.06468 0.17735 -0.00880 11 5 H 1S 0.13869 -0.12361 0.13523 -0.18310 -0.11901 12 6 C 1S 0.42079 -0.30411 -0.28772 -0.26953 0.18338 13 1PX -0.08921 -0.01582 0.08300 -0.14975 0.01622 14 1PY 0.06848 -0.06942 0.20470 -0.20401 -0.12096 15 1PZ 0.05902 -0.01164 -0.06475 0.17749 0.00865 16 7 H 1S 0.13873 -0.12366 -0.13515 -0.18301 0.11922 17 8 C 1S 0.34938 -0.08945 -0.47051 0.36876 0.04117 18 1PX 0.04140 -0.11780 -0.05596 -0.05836 0.16473 19 1PY 0.09847 -0.03988 0.01115 -0.08491 0.02324 20 1PZ -0.05792 0.03549 0.05762 0.12106 -0.05068 21 9 H 1S 0.16154 -0.00783 -0.17517 0.23632 -0.03397 22 10 H 1S 0.12146 -0.01633 -0.22679 0.21655 -0.00752 23 11 C 1S 0.27704 0.50613 -0.11952 -0.12830 -0.40896 24 1PX 0.04590 -0.04495 -0.03286 0.05740 0.03666 25 1PY 0.06287 0.14401 0.08513 -0.08298 0.27850 26 1PZ 0.01263 -0.00497 -0.01091 0.06217 0.00343 27 12 H 1S 0.11896 0.19657 -0.08214 -0.05962 -0.27192 28 13 H 1S 0.11320 0.21066 -0.07944 -0.01921 -0.28973 29 14 C 1S 0.27704 0.50622 0.11927 -0.12778 0.40905 30 1PX 0.04600 -0.04470 0.03281 0.05732 -0.03718 31 1PY -0.06283 -0.14401 0.08526 0.08332 0.27836 32 1PZ 0.01250 -0.00521 0.01095 0.06225 -0.00294 33 15 H 1S 0.11321 0.21071 0.07928 -0.01887 0.28969 34 16 H 1S 0.11892 0.19666 0.08209 -0.05924 0.27197 6 7 8 9 10 O O O O O Eigenvalues -- -0.65650 -0.61927 -0.58827 -0.53047 -0.51234 1 1 C 1S -0.23987 -0.06004 -0.00910 -0.00426 0.02880 2 1PX 0.14984 -0.01532 -0.08308 -0.24094 -0.00957 3 1PY -0.11924 -0.34617 0.09866 0.04807 0.04942 4 1PZ -0.25288 0.15552 0.15906 0.30683 0.14768 5 2 H 1S -0.24380 0.14818 0.10482 0.23684 0.10506 6 3 H 1S -0.18754 -0.26308 0.05773 0.03524 0.03420 7 4 C 1S 0.28068 -0.00148 0.02500 -0.01992 -0.01988 8 1PX 0.07047 -0.13007 0.20765 0.18665 0.14026 9 1PY 0.16650 -0.29730 -0.03799 -0.28600 0.05549 10 1PZ -0.11741 0.23173 -0.13220 -0.16017 -0.07079 11 5 H 1S 0.25963 -0.24399 0.13820 0.04727 0.10220 12 6 C 1S -0.28055 -0.00130 0.02516 -0.01993 -0.01963 13 1PX -0.07040 -0.13023 0.20765 0.18637 0.14025 14 1PY 0.16680 0.29718 0.03801 0.28610 -0.05548 15 1PZ 0.11743 0.23156 -0.13247 -0.16031 -0.07069 16 7 H 1S -0.25963 -0.24382 0.13842 0.04727 0.10228 17 8 C 1S 0.23978 -0.06022 -0.00935 -0.00421 0.02878 18 1PX -0.14984 -0.01558 -0.08307 -0.24080 -0.00946 19 1PY -0.11908 0.34633 -0.09875 -0.04819 -0.04858 20 1PZ 0.25322 0.15517 0.15861 0.30703 0.14795 21 9 H 1S 0.24400 0.14799 0.10440 0.23696 0.10539 22 10 H 1S 0.18737 -0.26322 0.05772 0.03530 0.03354 23 11 C 1S -0.14373 -0.01021 -0.00295 -0.02067 0.02215 24 1PX 0.03155 0.00542 -0.20038 0.11007 0.11505 25 1PY 0.09381 0.09555 -0.04523 -0.19031 0.56156 26 1PZ 0.05003 0.13621 0.42600 -0.22220 -0.02946 27 12 H 1S -0.12490 -0.11895 -0.24204 0.19875 -0.16997 28 13 H 1S -0.07753 0.02116 0.28218 -0.07459 -0.25522 29 14 C 1S 0.14380 -0.01046 -0.00311 -0.02079 0.02201 30 1PX -0.03205 0.00567 -0.20019 0.10974 0.11592 31 1PY 0.09346 -0.09596 0.04403 0.19083 -0.56138 32 1PZ -0.04941 0.13629 0.42627 -0.22183 -0.03036 33 15 H 1S 0.07770 0.02117 0.28215 -0.07470 -0.25513 34 16 H 1S 0.12453 -0.11931 -0.24215 0.19859 -0.17022 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46228 -0.46105 -0.44024 -0.42926 1 1 C 1S -0.05078 -0.00700 -0.05271 0.00564 -0.01050 2 1PX -0.08752 0.31302 -0.11353 0.07369 -0.10654 3 1PY 0.48463 -0.04663 -0.01192 0.32970 -0.05792 4 1PZ -0.11753 0.22618 0.29494 -0.03616 0.23685 5 2 H 1S -0.18669 0.09137 0.20070 -0.15761 0.18502 6 3 H 1S 0.34729 -0.08521 -0.05424 0.26938 -0.06331 7 4 C 1S -0.06361 0.02308 0.06551 0.04710 0.02014 8 1PX 0.14296 0.28428 0.25139 0.04333 0.14692 9 1PY 0.00413 0.18499 0.02627 -0.38702 -0.00445 10 1PZ -0.20112 0.27635 -0.20663 0.19787 -0.13840 11 5 H 1S 0.12695 0.05426 0.27294 -0.22166 0.16255 12 6 C 1S 0.06368 0.02309 -0.06563 0.04683 -0.02042 13 1PX -0.14260 0.28499 -0.25075 0.04157 -0.14745 14 1PY 0.00401 -0.18474 0.02456 0.38713 -0.00632 15 1PZ 0.20165 0.27588 0.20673 0.19904 0.13692 16 7 H 1S -0.12703 0.05470 -0.27215 -0.22329 -0.16136 17 8 C 1S 0.05076 -0.00708 0.05260 0.00583 0.01052 18 1PX 0.08752 0.31287 0.11398 0.07483 0.10545 19 1PY 0.48477 0.04622 -0.01106 -0.33011 -0.05596 20 1PZ 0.11749 0.22611 -0.29445 -0.03837 -0.23687 21 9 H 1S 0.18669 0.09112 -0.20017 -0.15937 -0.18414 22 10 H 1S -0.34736 -0.08475 0.05337 0.26995 0.06182 23 11 C 1S 0.02237 0.01011 0.00111 0.00360 0.00030 24 1PX -0.00069 -0.30338 0.11959 -0.16871 -0.15800 25 1PY -0.00399 -0.03450 -0.00170 0.10852 -0.00149 26 1PZ 0.04543 -0.18927 -0.26995 -0.04864 0.37583 27 12 H 1S -0.02432 0.09140 0.20004 -0.03181 -0.27945 28 13 H 1S 0.03522 0.02547 -0.20553 -0.00838 0.28219 29 14 C 1S -0.02236 0.01007 -0.00105 0.00360 -0.00035 30 1PX -0.00016 -0.30310 -0.11892 -0.16813 0.15909 31 1PY -0.00308 0.03432 -0.00195 -0.10870 -0.00043 32 1PZ -0.04544 -0.18994 0.26986 -0.05005 -0.37553 33 15 H 1S -0.03468 0.02470 0.20553 -0.00932 -0.28246 34 16 H 1S 0.02458 0.09214 -0.19968 -0.03077 0.27932 16 17 18 19 20 O O V V V Eigenvalues -- -0.32754 -0.32533 0.01731 0.03067 0.09825 1 1 C 1S 0.05709 -0.04514 -0.08135 -0.01839 -0.04934 2 1PX -0.46748 0.04075 0.47977 -0.02926 0.34807 3 1PY -0.15978 0.04014 0.14487 0.00673 0.09837 4 1PZ -0.26484 -0.03946 0.28357 -0.02094 0.17987 5 2 H 1S 0.00540 -0.09719 0.01218 -0.07278 0.01734 6 3 H 1S -0.04121 0.00920 0.00714 -0.00184 -0.02123 7 4 C 1S 0.00056 0.00634 -0.00426 0.01678 -0.05365 8 1PX -0.20245 0.34424 -0.22948 0.34318 -0.30369 9 1PY -0.03515 0.02246 -0.04747 0.00938 -0.00309 10 1PZ -0.25053 0.29972 -0.20952 0.29212 -0.29857 11 5 H 1S 0.05361 -0.00734 -0.03352 -0.01101 0.00095 12 6 C 1S -0.00040 0.00636 -0.00425 -0.01675 0.05367 13 1PX 0.21076 0.33949 -0.22833 -0.34427 0.30377 14 1PY -0.03538 -0.02121 0.04719 0.00917 -0.00274 15 1PZ 0.25756 0.29338 -0.20841 -0.29280 0.29836 16 7 H 1S -0.05382 -0.00593 -0.03356 0.01093 -0.00107 17 8 C 1S -0.05798 -0.04377 -0.08124 0.01802 0.04917 18 1PX 0.46855 0.02957 0.47996 0.03121 -0.34791 19 1PY -0.16026 -0.03630 -0.14445 0.00611 0.09800 20 1PZ 0.26382 -0.04551 0.28360 0.02208 -0.17987 21 9 H 1S -0.00781 -0.09682 0.01186 0.07269 -0.01731 22 10 H 1S 0.04141 0.00818 0.00704 0.00190 0.02132 23 11 C 1S 0.02650 0.07475 0.04545 -0.06994 -0.05839 24 1PX -0.21223 0.47984 0.21516 -0.48670 -0.34836 25 1PY -0.02399 -0.09941 -0.04218 0.06993 0.05608 26 1PZ -0.10679 0.18737 0.09148 -0.19705 -0.14670 27 12 H 1S 0.07581 0.02250 0.04258 0.03120 0.00187 28 13 H 1S 0.05238 0.00956 0.04856 0.04320 -0.00075 29 14 C 1S -0.02469 0.07539 0.04523 0.07016 0.05847 30 1PX 0.22367 0.47470 0.21310 0.48755 0.34863 31 1PY -0.02148 0.10039 0.04209 0.07053 0.05646 32 1PZ 0.11120 0.18428 0.09034 0.19708 0.14640 33 15 H 1S -0.05198 0.01056 0.04857 -0.04284 0.00093 34 16 H 1S -0.07551 0.02452 0.04292 -0.03126 -0.00196 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19364 0.20969 0.21011 0.21629 1 1 C 1S -0.03970 -0.14400 0.02973 -0.01806 -0.14589 2 1PX -0.13031 -0.22017 0.00134 -0.00915 -0.10990 3 1PY 0.22596 0.08906 0.00124 0.04010 0.40392 4 1PZ 0.02733 0.31198 0.00576 -0.01839 -0.07947 5 2 H 1S 0.07503 -0.20593 -0.02024 0.03842 0.28590 6 3 H 1S -0.24686 0.04571 -0.02624 -0.02886 -0.29779 7 4 C 1S -0.14328 0.07236 0.00576 0.02420 0.24247 8 1PX -0.05767 -0.29671 -0.00643 -0.00122 -0.07280 9 1PY 0.56926 0.06185 -0.03733 0.01644 0.15071 10 1PZ 0.04753 0.29506 -0.00658 0.00442 0.07004 11 5 H 1S -0.11057 0.31066 0.01472 -0.02052 -0.16606 12 6 C 1S 0.14339 0.07211 -0.00658 0.02409 0.24146 13 1PX 0.05677 -0.29652 0.00669 -0.00113 -0.07175 14 1PY 0.56919 -0.06279 -0.03671 -0.01810 -0.15069 15 1PZ -0.04735 0.29541 0.00620 0.00473 0.06943 16 7 H 1S 0.11098 0.31061 -0.01428 -0.02114 -0.16615 17 8 C 1S 0.03953 -0.14404 -0.02873 -0.01937 -0.14530 18 1PX 0.12982 -0.22025 -0.00091 -0.00926 -0.10876 19 1PY 0.22591 -0.08943 0.00260 -0.03998 -0.40388 20 1PZ -0.02698 0.31204 -0.00511 -0.01827 -0.08045 21 9 H 1S -0.07533 -0.20585 0.01872 0.03899 0.28669 22 10 H 1S 0.24690 0.04535 0.02696 -0.02767 -0.29817 23 11 C 1S 0.01089 0.00308 0.20575 -0.02082 -0.01615 24 1PX 0.00021 0.01149 0.06406 0.17384 -0.00068 25 1PY 0.02360 -0.00167 0.62692 0.03434 0.01602 26 1PZ 0.00047 -0.00455 0.03460 -0.39844 0.04783 27 12 H 1S 0.00324 -0.00740 0.17384 -0.36228 0.06335 28 13 H 1S 0.00910 0.00550 0.15706 0.41557 -0.02819 29 14 C 1S -0.01088 0.00307 -0.20460 -0.02903 -0.01632 30 1PX -0.00021 0.01140 -0.07203 0.17054 -0.00037 31 1PY 0.02359 0.00203 0.62782 -0.00828 -0.01643 32 1PZ -0.00049 -0.00454 -0.01743 -0.39993 0.04776 33 15 H 1S -0.00905 0.00531 -0.17370 0.40908 -0.02787 34 16 H 1S -0.00332 -0.00753 -0.15936 -0.36901 0.06357 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22492 0.22900 0.23495 0.23825 1 1 C 1S 0.21309 -0.16667 0.39967 0.00802 0.18654 2 1PX 0.23180 0.01933 -0.04582 0.01065 -0.05108 3 1PY -0.03795 0.11591 0.14287 0.01543 0.36960 4 1PZ -0.34154 -0.15139 0.14477 0.01125 -0.00758 5 2 H 1S 0.20190 0.31423 -0.32104 0.00321 -0.02484 6 3 H 1S -0.14902 -0.00163 -0.38464 0.00001 -0.43407 7 4 C 1S -0.35200 0.34007 -0.00623 0.07419 0.15161 8 1PX 0.24845 0.13174 0.05833 0.04254 -0.07848 9 1PY -0.03076 -0.05533 -0.03304 0.00494 -0.28437 10 1PZ -0.17374 -0.15568 -0.08055 -0.07043 0.10159 11 5 H 1S 0.04814 -0.39969 -0.05188 -0.11464 0.11003 12 6 C 1S 0.35270 -0.34021 -0.00592 -0.07357 -0.15133 13 1PX -0.24865 -0.13163 0.05822 -0.04244 0.07875 14 1PY -0.03135 -0.05524 0.03305 0.00442 -0.28459 15 1PZ 0.17414 0.15579 -0.08053 0.07030 -0.10168 16 7 H 1S -0.04851 0.39986 -0.05204 0.11386 -0.11043 17 8 C 1S -0.21374 0.16694 0.39953 -0.00863 -0.18664 18 1PX -0.23198 -0.01944 -0.04602 -0.01082 0.05074 19 1PY -0.03929 0.11566 -0.14285 0.01554 0.36992 20 1PZ 0.34126 0.15115 0.14487 -0.01116 0.00781 21 9 H 1S -0.20082 -0.31418 -0.32106 -0.00289 0.02453 22 10 H 1S 0.14821 0.00116 -0.38459 0.00048 0.43442 23 11 C 1S -0.00737 0.08897 0.09878 -0.47068 -0.02664 24 1PX 0.01918 -0.03852 -0.02239 0.13185 -0.00497 25 1PY -0.00771 0.02373 -0.06809 -0.03091 -0.04026 26 1PZ 0.00297 0.01456 -0.01954 -0.06218 0.02912 27 12 H 1S 0.00472 -0.03591 -0.10321 0.25305 0.01880 28 13 H 1S 0.00305 -0.07171 -0.07812 0.40753 -0.02336 29 14 C 1S 0.00712 -0.08906 0.09945 0.47092 0.02663 30 1PX -0.01925 0.03847 -0.02252 -0.13184 0.00501 31 1PY -0.00792 0.02374 0.06760 -0.03108 -0.04022 32 1PZ -0.00250 -0.01446 -0.01959 0.06221 -0.02911 33 15 H 1S -0.00322 0.07172 -0.07817 -0.40778 0.02329 34 16 H 1S -0.00405 0.03609 -0.10363 -0.25331 -0.01869 31 32 33 34 V V V V Eigenvalues -- 0.23972 0.24446 0.24461 0.24927 1 1 C 1S 0.09258 0.00095 0.10146 -0.31171 2 1PX 0.12646 -0.00556 -0.04602 0.02341 3 1PY 0.14348 0.02420 -0.01171 0.08967 4 1PZ -0.22852 -0.00933 0.05695 -0.17374 5 2 H 1S 0.17173 0.01342 -0.12830 0.38453 6 3 H 1S -0.19943 -0.02572 -0.06107 0.10419 7 4 C 1S -0.29811 0.01292 0.01718 -0.06283 8 1PX -0.06809 -0.00953 0.03853 -0.19798 9 1PY -0.24358 -0.02346 0.01535 -0.05223 10 1PZ 0.12830 0.01343 -0.02868 0.26136 11 5 H 1S 0.39652 0.00998 -0.05119 0.28390 12 6 C 1S -0.29828 -0.01239 0.01769 0.06266 13 1PX -0.06814 0.01106 0.03845 0.19786 14 1PY 0.24334 -0.02389 -0.01437 -0.05203 15 1PZ 0.12823 -0.01454 -0.02848 -0.26127 16 7 H 1S 0.39643 -0.01181 -0.05110 -0.28363 17 8 C 1S 0.09215 0.00336 0.10183 0.31158 18 1PX 0.12664 0.00373 -0.04617 -0.02347 19 1PY -0.14312 0.02447 0.01077 0.08968 20 1PZ -0.22884 0.01147 0.05654 0.17345 21 9 H 1S 0.17225 -0.01852 -0.12797 -0.38425 22 10 H 1S -0.19892 0.02290 -0.06228 -0.10416 23 11 C 1S -0.04533 0.10039 -0.36150 -0.06458 24 1PX 0.00376 0.16531 0.04873 -0.01044 25 1PY 0.03307 0.01118 0.27289 0.01603 26 1PZ 0.00754 -0.45011 0.05656 -0.00112 27 12 H 1S 0.04577 -0.41889 0.38272 0.05652 28 13 H 1S 0.04096 0.27768 0.32630 0.05572 29 14 C 1S -0.04444 -0.11446 -0.35688 0.06497 30 1PX 0.00372 -0.16289 0.05564 0.01034 31 1PY -0.03306 -0.00063 -0.27294 0.01635 32 1PZ 0.00730 0.45201 0.03839 0.00113 33 15 H 1S 0.04039 -0.26462 0.33649 -0.05613 34 16 H 1S 0.04505 0.43343 0.36571 -0.05689 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12399 2 1PX -0.03121 0.98516 3 1PY 0.03048 0.00286 1.08811 4 1PZ 0.03542 -0.02434 -0.04794 1.07117 5 2 H 1S 0.55215 -0.24642 -0.30660 0.70781 0.85080 6 3 H 1S 0.55288 -0.07309 0.80670 -0.10558 -0.00635 7 4 C 1S 0.29849 0.33410 -0.25595 -0.27037 0.00167 8 1PX -0.36423 0.19607 0.34422 0.51659 0.02995 9 1PY 0.23867 0.30679 -0.06626 -0.18057 -0.00605 10 1PZ 0.25167 0.62768 -0.12746 0.07674 0.00071 11 5 H 1S -0.01270 -0.01419 0.00702 0.02012 0.07757 12 6 C 1S -0.00277 -0.00241 0.01311 -0.00890 -0.01652 13 1PX -0.00709 0.00219 0.01876 -0.01479 -0.03885 14 1PY -0.00749 -0.02566 0.01552 0.00069 -0.01710 15 1PZ -0.01579 -0.02080 0.00112 -0.01488 -0.03439 16 7 H 1S 0.03981 0.05915 -0.02665 -0.02001 0.00759 17 8 C 1S -0.03377 0.04133 0.02947 0.01845 0.00453 18 1PX 0.04147 -0.22938 -0.07239 -0.12798 -0.00089 19 1PY -0.02947 0.07210 0.02695 0.04447 0.01642 20 1PZ 0.01852 -0.12790 -0.04463 -0.11509 0.00240 21 9 H 1S 0.00452 -0.00084 -0.01641 0.00243 0.04888 22 10 H 1S 0.01343 -0.01320 -0.00996 -0.00216 0.00060 23 11 C 1S -0.00426 -0.00869 0.00408 -0.01253 -0.00851 24 1PX -0.03246 0.00864 0.00738 -0.01821 -0.05388 25 1PY 0.00090 0.02250 0.01019 0.01455 0.00732 26 1PZ -0.01398 0.00298 0.00281 -0.00984 -0.01930 27 12 H 1S 0.00879 -0.03329 -0.01338 -0.01836 0.00252 28 13 H 1S 0.00900 -0.03447 -0.01422 -0.02083 0.00584 29 14 C 1S 0.01375 -0.10903 -0.04833 -0.06670 0.00531 30 1PX 0.13466 -0.39987 -0.14934 -0.22193 0.02225 31 1PY 0.01951 -0.08598 -0.01744 -0.04999 -0.00133 32 1PZ 0.04804 -0.17369 -0.05799 -0.09417 0.01235 33 15 H 1S -0.00044 -0.02489 -0.00041 -0.01251 0.00612 34 16 H 1S 0.00669 -0.01397 -0.00272 -0.01086 0.00102 6 7 8 9 10 6 3 H 1S 0.86534 7 4 C 1S -0.01343 1.10057 8 1PX 0.01606 0.05276 1.00954 9 1PY -0.00251 0.02902 0.02694 0.99311 10 1PZ -0.00265 -0.03462 -0.00519 -0.02302 1.05075 11 5 H 1S -0.01990 0.56722 0.42532 0.38020 -0.56416 12 6 C 1S 0.04891 0.28491 0.01677 -0.48757 0.03094 13 1PX 0.00305 0.01640 0.36996 -0.01314 0.24255 14 1PY 0.06704 0.48758 0.01405 -0.64803 0.01677 15 1PZ 0.00969 0.03078 0.24238 -0.01623 0.31141 16 7 H 1S -0.01274 -0.01954 -0.00767 0.01994 -0.01000 17 8 C 1S 0.01343 -0.00277 -0.00709 0.00748 -0.01581 18 1PX -0.01324 -0.00241 0.00218 0.02563 -0.02081 19 1PY 0.00996 -0.01311 -0.01875 0.01553 -0.00113 20 1PZ -0.00219 -0.00890 -0.01475 -0.00072 -0.01486 21 9 H 1S 0.00060 -0.01653 -0.03879 0.01707 -0.03437 22 10 H 1S 0.00219 0.04892 0.00310 -0.06704 0.00971 23 11 C 1S 0.00904 -0.00625 0.03931 0.00580 0.02946 24 1PX -0.00544 -0.01329 0.21621 0.02332 0.17259 25 1PY 0.01367 0.00011 -0.02921 -0.00579 -0.02455 26 1PZ -0.00213 -0.00549 0.08640 0.01116 0.06750 27 12 H 1S -0.00232 0.00161 -0.00246 0.00098 -0.00102 28 13 H 1S -0.00198 0.00204 -0.00864 -0.00212 -0.00718 29 14 C 1S -0.00499 -0.00181 0.02104 0.00431 0.02369 30 1PX -0.00260 -0.00223 -0.00764 0.00048 -0.01319 31 1PY 0.00105 -0.00069 0.02390 0.00599 0.02096 32 1PZ -0.00024 0.00571 0.00270 0.00784 0.00323 33 15 H 1S 0.00680 0.00802 0.03155 0.00797 0.03349 34 16 H 1S 0.00620 0.00072 0.02832 0.00432 0.02086 11 12 13 14 15 11 5 H 1S 0.86249 12 6 C 1S -0.01954 1.10056 13 1PX -0.00764 0.05278 1.00959 14 1PY -0.01995 -0.02897 -0.02691 0.99308 15 1PZ -0.00999 -0.03463 -0.00523 0.02308 1.05065 16 7 H 1S -0.01510 0.56720 0.42546 -0.38003 -0.56418 17 8 C 1S 0.03983 0.29854 -0.36383 -0.23894 0.25202 18 1PX 0.05907 0.33381 0.19704 -0.30630 0.62758 19 1PY 0.02670 0.25615 -0.34382 -0.06669 0.12813 20 1PZ -0.02006 -0.27054 0.51661 0.18111 0.07638 21 9 H 1S 0.00759 0.00167 0.02991 0.00608 0.00065 22 10 H 1S -0.01274 -0.01343 0.01603 0.00254 -0.00269 23 11 C 1S 0.00346 -0.00182 0.02100 -0.00426 0.02366 24 1PX 0.00329 -0.00219 -0.00777 -0.00049 -0.01324 25 1PY -0.00006 0.00068 -0.02388 0.00597 -0.02095 26 1PZ 0.00161 0.00573 0.00277 -0.00785 0.00328 27 12 H 1S 0.00307 0.00072 0.02812 -0.00426 0.02064 28 13 H 1S 0.00247 0.00800 0.03170 -0.00792 0.03355 29 14 C 1S 0.00421 -0.00624 0.03933 -0.00577 0.02946 30 1PX 0.02530 -0.01333 0.21622 -0.02306 0.17240 31 1PY 0.00143 -0.00013 0.02939 -0.00576 0.02466 32 1PZ 0.00859 -0.00548 0.08625 -0.01103 0.06731 33 15 H 1S 0.00014 0.00203 -0.00866 0.00211 -0.00719 34 16 H 1S 0.00669 0.00161 -0.00246 -0.00099 -0.00103 16 17 18 19 20 16 7 H 1S 0.86249 17 8 C 1S -0.01270 1.12399 18 1PX -0.01419 -0.03114 0.98521 19 1PY -0.00702 -0.03049 -0.00298 1.08816 20 1PZ 0.02011 0.03549 -0.02441 0.04792 1.07110 21 9 H 1S 0.07759 0.55216 -0.24681 0.30673 0.70762 22 10 H 1S -0.01991 0.55290 -0.07258 -0.80677 -0.10533 23 11 C 1S 0.00420 0.01369 -0.10893 0.04816 -0.06664 24 1PX 0.02529 0.13442 -0.39983 0.14878 -0.22203 25 1PY -0.00140 -0.01933 0.08554 -0.01720 0.04978 26 1PZ 0.00863 0.04812 -0.17416 0.05800 -0.09445 27 12 H 1S 0.00672 0.00666 -0.01384 0.00271 -0.01077 28 13 H 1S 0.00016 -0.00040 -0.02498 0.00040 -0.01255 29 14 C 1S 0.00346 -0.00427 -0.00871 -0.00408 -0.01256 30 1PX 0.00330 -0.03242 0.00865 -0.00735 -0.01810 31 1PY 0.00007 -0.00093 -0.02251 0.01017 -0.01455 32 1PZ 0.00160 -0.01398 0.00307 -0.00281 -0.00974 33 15 H 1S 0.00247 0.00893 -0.03433 0.01412 -0.02076 34 16 H 1S 0.00309 0.00884 -0.03351 0.01343 -0.01846 21 22 23 24 25 21 9 H 1S 0.85080 22 10 H 1S -0.00635 0.86533 23 11 C 1S 0.00530 -0.00497 1.11902 24 1PX 0.02219 -0.00252 -0.01110 1.02286 25 1PY 0.00138 -0.00107 -0.05838 0.00969 1.02275 26 1PZ 0.01231 -0.00025 -0.00615 -0.03907 0.00806 27 12 H 1S 0.00110 0.00619 0.55444 0.14521 -0.39576 28 13 H 1S 0.00606 0.00682 0.55477 -0.38373 -0.39950 29 14 C 1S -0.00850 0.00902 0.30555 0.07351 0.49435 30 1PX -0.05374 -0.00545 0.07428 0.66158 -0.05088 31 1PY -0.00734 -0.01366 -0.49431 0.05259 -0.64642 32 1PZ -0.01918 -0.00216 0.02977 0.22460 -0.02066 33 15 H 1S 0.00586 -0.00196 -0.00970 -0.01895 -0.01501 34 16 H 1S 0.00253 -0.00233 -0.00746 -0.01685 -0.01204 26 27 28 29 30 26 1PZ 1.11569 27 12 H 1S -0.69539 0.85615 28 13 H 1S 0.59458 -0.01059 0.86253 29 14 C 1S 0.03075 -0.00743 -0.00973 1.11901 30 1PX 0.22493 -0.01678 -0.01905 -0.01120 1.02286 31 1PY 0.01950 0.01202 0.01502 0.05837 -0.00966 32 1PZ 0.19356 0.00270 -0.01894 -0.00603 -0.03898 33 15 H 1S -0.01897 0.07694 -0.02605 0.55472 -0.38399 34 16 H 1S 0.00261 -0.02616 0.07689 0.55447 0.14382 31 32 33 34 31 1PY 1.02274 32 1PZ -0.00827 1.11572 33 15 H 1S 0.39771 0.59570 0.86256 34 16 H 1S 0.39728 -0.69476 -0.01061 0.85612 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12399 2 1PX 0.00000 0.98516 3 1PY 0.00000 0.00000 1.08811 4 1PZ 0.00000 0.00000 0.00000 1.07117 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85080 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.86534 7 4 C 1S 0.00000 1.10057 8 1PX 0.00000 0.00000 1.00954 9 1PY 0.00000 0.00000 0.00000 0.99311 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.05075 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 0.86249 12 6 C 1S 0.00000 1.10056 13 1PX 0.00000 0.00000 1.00959 14 1PY 0.00000 0.00000 0.00000 0.99308 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05065 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86249 17 8 C 1S 0.00000 1.12399 18 1PX 0.00000 0.00000 0.98521 19 1PY 0.00000 0.00000 0.00000 1.08816 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07110 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 0.85080 22 10 H 1S 0.00000 0.86533 23 11 C 1S 0.00000 0.00000 1.11902 24 1PX 0.00000 0.00000 0.00000 1.02286 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02275 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 1.11569 27 12 H 1S 0.00000 0.85615 28 13 H 1S 0.00000 0.00000 0.86253 29 14 C 1S 0.00000 0.00000 0.00000 1.11901 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02286 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 1.02274 32 1PZ 0.00000 1.11572 33 15 H 1S 0.00000 0.00000 0.86256 34 16 H 1S 0.00000 0.00000 0.00000 0.85612 Gross orbital populations: 1 1 1 C 1S 1.12399 2 1PX 0.98516 3 1PY 1.08811 4 1PZ 1.07117 5 2 H 1S 0.85080 6 3 H 1S 0.86534 7 4 C 1S 1.10057 8 1PX 1.00954 9 1PY 0.99311 10 1PZ 1.05075 11 5 H 1S 0.86249 12 6 C 1S 1.10056 13 1PX 1.00959 14 1PY 0.99308 15 1PZ 1.05065 16 7 H 1S 0.86249 17 8 C 1S 1.12399 18 1PX 0.98521 19 1PY 1.08816 20 1PZ 1.07110 21 9 H 1S 0.85080 22 10 H 1S 0.86533 23 11 C 1S 1.11902 24 1PX 1.02286 25 1PY 1.02275 26 1PZ 1.11569 27 12 H 1S 0.85615 28 13 H 1S 0.86253 29 14 C 1S 1.11901 30 1PX 1.02286 31 1PY 1.02274 32 1PZ 1.11572 33 15 H 1S 0.86256 34 16 H 1S 0.85612 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268431 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850800 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865343 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153970 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862490 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153873 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862495 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268453 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850800 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865333 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280326 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856150 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 0.862529 0.000000 0.000000 0.000000 14 C 0.000000 4.280329 0.000000 0.000000 15 H 0.000000 0.000000 0.862558 0.000000 16 H 0.000000 0.000000 0.000000 0.856120 Mulliken charges: 1 1 C -0.268431 2 H 0.149200 3 H 0.134657 4 C -0.153970 5 H 0.137510 6 C -0.153873 7 H 0.137505 8 C -0.268453 9 H 0.149200 10 H 0.134667 11 C -0.280326 12 H 0.143850 13 H 0.137471 14 C -0.280329 15 H 0.137442 16 H 0.143880 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015425 4 C -0.016459 6 C -0.016368 8 C 0.015415 11 C 0.000994 14 C 0.000993 APT charges: 1 1 C -0.219617 2 H 0.122179 3 H 0.154945 4 C -0.194445 5 H 0.154300 6 C -0.194355 7 H 0.154251 8 C -0.219733 9 H 0.122228 10 H 0.154916 11 C -0.303705 12 H 0.135649 13 H 0.150755 14 C -0.303881 15 H 0.150675 16 H 0.135764 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057507 4 C -0.040145 6 C -0.040104 8 C 0.057411 11 C -0.017301 14 C -0.017443 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5311 Y= -0.0004 Z= 0.1482 Tot= 0.5514 N-N= 1.440493950600D+02 E-N=-2.461487227788D+02 KE=-2.102708611126D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057681 -1.075226 2 O -0.952646 -0.971414 3 O -0.926201 -0.941247 4 O -0.805972 -0.818335 5 O -0.751834 -0.777562 6 O -0.656498 -0.680207 7 O -0.619272 -0.613098 8 O -0.588266 -0.586501 9 O -0.530473 -0.499590 10 O -0.512341 -0.489800 11 O -0.501739 -0.505138 12 O -0.462284 -0.453818 13 O -0.461052 -0.480599 14 O -0.440240 -0.447723 15 O -0.429258 -0.457706 16 O -0.327544 -0.360853 17 O -0.325329 -0.354726 18 V 0.017310 -0.260074 19 V 0.030672 -0.254554 20 V 0.098254 -0.218328 21 V 0.184949 -0.168026 22 V 0.193644 -0.188120 23 V 0.209691 -0.151740 24 V 0.210108 -0.237024 25 V 0.216287 -0.211622 26 V 0.218215 -0.178927 27 V 0.224918 -0.243696 28 V 0.229002 -0.244544 29 V 0.234950 -0.245883 30 V 0.238251 -0.189009 31 V 0.239722 -0.207091 32 V 0.244461 -0.201747 33 V 0.244614 -0.228606 34 V 0.249274 -0.209641 Total kinetic energy from orbitals=-2.102708611126D+01 Exact polarizability: 62.758 -0.002 67.154 -6.712 -0.006 33.565 Approx polarizability: 52.475 -0.004 60.149 -7.641 -0.003 24.978 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 --- -948.8149 -2.4811 -0.9380 -0.1248 -0.0063 3.1071 Low frequencies --- 5.3484 145.1505 200.5492 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5146890 4.9010967 3.6304658 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 -- -948.8149 145.1505 200.5492 Red. masses -- 6.8327 2.0454 4.7272 Frc consts -- 3.6242 0.0254 0.1120 IR Inten -- 15.7619 0.5783 2.1963 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 0.15 0.10 2 1 -0.25 -0.07 -0.17 -0.10 -0.12 0.02 0.03 0.11 0.01 3 1 0.10 0.06 0.07 -0.06 -0.04 0.14 0.26 0.14 0.10 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 -0.11 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 -0.20 -0.21 0.29 -0.17 -0.30 0.09 13 1 0.19 -0.05 0.08 -0.02 0.28 0.37 -0.09 -0.09 0.12 14 6 -0.31 -0.14 -0.12 0.07 0.04 -0.16 -0.02 -0.21 -0.09 15 1 0.19 0.05 0.08 0.02 0.28 -0.37 0.09 -0.09 -0.12 16 1 0.19 0.05 0.08 0.20 -0.21 -0.30 0.17 -0.30 -0.09 4 5 6 A A A Frequencies -- 272.4371 355.1703 406.9371 Red. masses -- 2.6568 2.7480 2.0292 Frc consts -- 0.1162 0.2042 0.1980 IR Inten -- 0.4121 0.6343 1.2556 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 0.13 -0.22 0.14 0.02 0.47 0.07 -0.28 0.02 -0.13 3 1 0.03 -0.06 0.35 0.09 0.21 -0.26 0.06 0.00 -0.09 4 6 -0.14 0.00 -0.09 -0.13 0.00 0.04 0.11 -0.03 0.12 5 1 -0.33 0.04 -0.21 -0.19 -0.11 -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 0.12 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 0.20 0.00 -0.06 0.09 0.01 -0.01 0.18 0.06 0.01 13 1 0.03 -0.01 -0.13 0.09 0.01 -0.01 0.17 -0.03 0.01 14 6 0.10 0.00 -0.07 0.11 0.00 0.00 -0.11 0.03 -0.02 15 1 0.03 0.01 -0.13 0.09 -0.01 -0.01 -0.17 -0.03 -0.01 16 1 0.20 0.00 -0.06 0.09 -0.01 -0.01 -0.18 0.06 -0.01 7 8 9 A A A Frequencies -- 467.5498 592.4693 662.1395 Red. masses -- 3.6337 2.3568 1.0869 Frc consts -- 0.4680 0.4874 0.2808 IR Inten -- 3.5576 3.2344 6.0010 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 -0.08 -0.03 0.09 0.07 -0.01 -0.01 0.01 2 1 -0.01 0.13 0.00 -0.10 0.48 0.17 0.02 -0.02 0.02 3 1 -0.09 0.02 -0.17 0.14 0.08 -0.30 -0.02 -0.01 0.02 4 6 0.08 0.04 0.07 -0.12 -0.13 0.13 0.00 0.00 0.02 5 1 0.25 0.07 0.22 -0.22 -0.05 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 -0.29 -0.05 -0.11 -0.04 -0.01 0.00 -0.47 -0.08 -0.08 13 1 -0.29 -0.06 -0.14 0.00 0.00 0.01 0.41 0.08 0.29 14 6 0.27 -0.07 0.11 0.01 0.00 0.00 0.02 0.00 -0.05 15 1 0.30 -0.06 0.14 0.00 0.00 -0.01 0.41 -0.08 0.29 16 1 0.29 -0.05 0.11 0.04 -0.01 0.00 -0.47 0.07 -0.08 10 11 12 A A A Frequencies -- 712.9882 796.8116 863.1870 Red. masses -- 1.1619 1.2233 1.0313 Frc consts -- 0.3480 0.4576 0.4528 IR Inten -- 23.7619 0.0023 9.0533 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.02 -0.02 0.03 -0.03 0.00 0.00 0.00 2 1 0.29 0.16 0.18 -0.36 -0.14 -0.20 -0.02 0.01 -0.01 3 1 -0.32 -0.10 -0.31 0.40 0.11 0.33 0.00 0.00 -0.01 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 0.02 -0.24 -0.05 -0.01 -0.06 -0.03 0.00 -0.03 8 6 0.00 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 0.01 0.02 -0.02 -0.03 0.02 -0.03 0.05 -0.42 0.26 13 1 -0.04 -0.01 -0.04 -0.06 -0.02 -0.04 -0.22 0.42 0.16 14 6 -0.03 0.00 -0.02 0.02 -0.01 0.01 0.01 0.00 -0.03 15 1 -0.04 0.01 -0.04 0.06 -0.02 0.04 -0.22 -0.42 0.16 16 1 0.01 -0.02 -0.02 0.03 0.02 0.03 0.04 0.42 0.26 13 14 15 A A A Frequencies -- 897.9930 924.1859 927.0978 Red. masses -- 1.2697 1.1336 1.0663 Frc consts -- 0.6033 0.5705 0.5400 IR Inten -- 8.9169 26.7691 0.8840 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 2 1 0.27 0.26 0.21 -0.27 0.11 -0.05 0.05 -0.01 0.02 3 1 0.32 0.02 -0.06 0.45 0.03 0.03 -0.02 0.00 0.02 4 6 -0.01 -0.04 -0.04 0.04 -0.02 0.04 -0.01 0.00 0.01 5 1 0.20 0.06 0.19 -0.33 -0.02 -0.27 0.01 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 -0.04 -0.01 -0.02 10 1 0.32 -0.02 -0.06 0.45 -0.03 0.02 0.00 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 -0.23 -0.01 -0.07 -0.09 0.02 -0.03 0.46 -0.02 0.13 13 1 -0.21 0.03 -0.10 -0.08 -0.02 -0.05 -0.44 0.02 -0.25 14 6 -0.05 0.04 -0.03 0.00 0.01 0.01 0.01 0.00 -0.05 15 1 -0.21 -0.03 -0.10 -0.07 0.02 -0.04 0.45 0.02 0.25 16 1 -0.24 0.01 -0.07 -0.10 -0.02 -0.03 -0.46 -0.02 -0.13 16 17 18 A A A Frequencies -- 954.6938 973.5258 1035.6186 Red. masses -- 1.3242 1.4214 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4518 2.0768 0.7617 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 -0.03 0.02 0.02 0.02 0.03 -0.03 0.02 2 1 0.31 -0.23 -0.01 0.20 0.00 0.07 -0.39 -0.02 -0.12 3 1 -0.04 0.11 0.42 -0.17 -0.01 -0.05 -0.19 -0.08 -0.27 4 6 0.04 0.02 0.03 -0.10 -0.02 -0.08 -0.01 0.02 -0.02 5 1 -0.10 -0.11 -0.17 0.48 0.03 0.42 -0.03 0.07 0.00 6 6 0.04 -0.02 0.03 0.10 -0.02 0.08 0.01 0.02 0.02 7 1 -0.10 0.11 -0.17 -0.48 0.03 -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 -0.07 -0.04 -0.01 0.00 -0.29 0.10 -0.10 13 1 -0.20 0.02 -0.10 0.00 0.02 0.01 -0.28 0.05 -0.16 14 6 -0.02 0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 -0.02 15 1 -0.21 -0.02 -0.11 0.00 0.02 -0.01 0.28 0.05 0.16 16 1 -0.20 -0.02 -0.07 0.04 -0.01 0.00 0.29 0.10 0.10 19 20 21 A A A Frequencies -- 1047.8589 1092.3096 1092.6899 Red. masses -- 1.4824 1.2152 1.3292 Frc consts -- 0.9590 0.8543 0.9350 IR Inten -- 10.1514 109.5361 3.9291 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.10 0.04 0.05 0.01 0.04 -0.07 -0.04 -0.04 2 1 -0.15 0.31 0.10 -0.29 -0.03 -0.09 0.37 0.14 0.16 3 1 0.39 -0.05 -0.28 -0.21 -0.03 -0.14 0.35 0.04 0.11 4 6 0.01 0.06 -0.07 0.00 0.02 -0.02 0.01 0.01 0.01 5 1 0.04 0.21 0.06 0.00 0.07 0.01 0.00 0.07 0.04 6 6 -0.01 0.06 0.07 0.00 -0.01 -0.03 -0.01 0.02 0.00 7 1 -0.04 0.20 -0.06 0.00 -0.05 0.00 0.00 0.08 -0.04 8 6 -0.01 -0.10 -0.04 0.07 -0.02 0.05 0.05 -0.03 0.03 9 1 0.15 0.31 -0.10 -0.37 0.07 -0.13 -0.27 0.13 -0.13 10 1 -0.39 -0.05 0.28 -0.29 0.04 -0.16 -0.28 0.02 -0.07 11 6 -0.03 0.00 -0.01 0.06 -0.01 0.02 0.08 -0.01 0.02 12 1 0.20 -0.04 0.05 -0.41 0.08 -0.12 -0.29 0.00 -0.05 13 1 0.13 -0.02 0.08 -0.34 0.09 -0.17 -0.22 0.08 -0.11 14 6 0.03 0.00 0.01 0.03 0.01 0.02 -0.09 -0.01 -0.02 15 1 -0.13 -0.01 -0.08 -0.27 -0.06 -0.14 0.30 0.10 0.15 16 1 -0.20 -0.04 -0.05 -0.32 -0.08 -0.10 0.39 0.02 0.08 22 23 24 A A A Frequencies -- 1132.4264 1176.4474 1247.8291 Red. masses -- 1.4926 1.2989 1.1551 Frc consts -- 1.1277 1.0592 1.0597 IR Inten -- 0.3248 3.2349 0.8785 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.03 0.04 0.02 0.05 0.00 -0.05 2 1 0.07 0.04 0.04 -0.04 0.17 0.05 0.12 -0.20 -0.10 3 1 0.03 0.00 0.02 -0.04 0.06 0.14 0.03 -0.01 -0.08 4 6 0.00 0.00 0.00 0.06 0.07 -0.04 -0.01 -0.03 0.02 5 1 0.01 0.01 0.01 -0.20 0.60 0.13 -0.26 0.55 0.21 6 6 0.00 0.00 0.00 0.06 -0.07 -0.04 0.01 -0.03 -0.02 7 1 -0.01 0.01 -0.01 -0.20 -0.60 0.13 0.26 0.55 -0.22 8 6 0.01 0.00 0.00 -0.03 -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 -0.03 0.44 -0.17 0.04 0.00 0.01 0.01 0.01 -0.01 13 1 0.14 -0.46 -0.12 0.05 -0.01 0.03 0.04 0.00 0.03 14 6 0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 15 1 -0.14 -0.46 0.12 0.05 0.01 0.03 -0.04 0.00 -0.03 16 1 0.03 0.44 0.17 0.04 0.00 0.01 -0.01 0.01 0.01 25 26 27 A A A Frequencies -- 1298.0845 1306.1220 1324.1649 Red. masses -- 1.1636 1.0428 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1917 0.3247 23.8916 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 2 1 -0.19 0.42 0.12 0.04 0.02 0.01 -0.01 -0.02 -0.01 3 1 -0.16 0.01 0.30 0.04 0.00 0.02 0.01 0.00 -0.02 4 6 0.04 0.04 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 5 1 0.18 -0.29 -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 0.18 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 0.02 0.01 0.00 0.11 0.44 -0.22 -0.15 -0.41 0.26 13 1 0.03 0.00 0.02 -0.08 0.43 0.23 0.07 -0.39 -0.29 14 6 -0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 15 1 0.03 0.00 0.02 -0.08 -0.43 0.23 -0.07 -0.39 0.28 16 1 0.02 -0.01 0.00 0.11 -0.44 -0.22 0.15 -0.41 -0.26 28 29 30 A A A Frequencies -- 1328.2475 1388.6936 1443.8902 Red. masses -- 1.1035 2.1702 3.9000 Frc consts -- 1.1470 2.4659 4.7905 IR Inten -- 9.6595 15.5292 1.3802 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.03 -0.10 0.07 0.12 -0.03 -0.08 -0.06 2 1 -0.15 0.44 0.09 0.01 -0.32 -0.01 0.25 0.08 0.09 3 1 -0.26 -0.01 0.42 0.25 0.06 -0.41 0.24 -0.02 -0.05 4 6 0.02 -0.03 -0.03 0.07 0.12 -0.07 -0.05 0.22 0.04 5 1 -0.06 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 -0.07 -0.05 -0.21 0.04 7 1 0.05 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 0.00 -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 -0.02 0.01 0.08 0.03 -0.02 -0.30 -0.06 0.12 13 1 0.00 0.00 -0.01 0.05 0.02 0.08 -0.14 -0.04 -0.31 14 6 0.00 0.00 0.00 -0.02 0.04 -0.01 0.07 -0.25 0.03 15 1 0.00 0.00 0.01 0.05 -0.02 0.08 -0.14 0.04 -0.31 16 1 0.00 -0.02 -0.01 0.08 -0.03 -0.02 -0.30 0.05 0.12 31 32 33 A A A Frequencies -- 1605.7766 1609.5595 2704.7015 Red. masses -- 8.9499 7.0474 1.0872 Frc consts -- 13.5969 10.7570 4.6860 IR Inten -- 1.6002 0.1682 0.7468 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.15 0.13 0.20 -0.18 -0.20 0.00 -0.01 0.01 2 1 -0.12 -0.14 0.02 0.09 0.16 -0.09 0.05 0.05 -0.14 3 1 -0.05 0.10 0.04 -0.02 -0.16 0.09 -0.01 0.09 0.00 4 6 0.15 -0.35 -0.13 -0.24 0.20 0.23 0.00 0.00 0.00 5 1 -0.01 -0.02 -0.07 0.08 -0.37 -0.01 -0.02 -0.02 0.03 6 6 0.14 0.34 -0.12 0.25 0.22 -0.24 0.00 0.00 0.00 7 1 -0.01 0.04 -0.07 -0.08 -0.37 0.00 0.02 -0.02 -0.03 8 6 -0.11 -0.14 0.12 -0.20 -0.19 0.21 0.00 -0.01 -0.01 9 1 -0.11 0.13 0.01 -0.09 0.16 0.09 -0.05 0.05 0.14 10 1 -0.05 -0.09 0.05 0.02 -0.16 -0.09 0.01 0.08 0.00 11 6 -0.01 0.39 0.00 -0.01 0.02 -0.01 -0.02 0.00 0.05 12 1 -0.08 0.00 0.19 0.00 -0.02 0.02 0.06 -0.26 -0.39 13 1 0.11 0.00 -0.18 0.06 -0.03 0.01 0.24 0.27 -0.33 14 6 -0.01 -0.39 -0.01 0.01 0.00 0.01 0.02 0.00 -0.05 15 1 0.11 0.01 -0.18 -0.05 -0.03 -0.02 -0.24 0.27 0.33 16 1 -0.08 0.00 0.19 0.00 -0.02 -0.01 -0.06 -0.26 0.39 34 35 36 A A A Frequencies -- 2708.6777 2711.7387 2735.8273 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7089 4.7168 4.8810 IR Inten -- 26.4912 9.9880 86.9657 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 -0.18 -0.16 0.53 -0.16 -0.16 0.48 -0.01 -0.01 0.03 3 1 0.05 -0.36 0.01 0.05 -0.37 0.01 0.01 -0.06 0.00 4 6 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 5 1 0.09 0.08 -0.11 0.11 0.10 -0.14 0.02 0.02 -0.02 6 6 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 7 1 0.09 -0.08 -0.11 -0.11 0.10 0.14 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 0.17 -0.16 -0.49 -0.01 0.01 0.03 10 1 0.05 0.35 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 0.00 -0.02 -0.02 0.02 -0.07 -0.10 -0.06 0.27 0.39 13 1 0.03 0.04 -0.04 0.06 0.07 -0.09 -0.24 -0.29 0.34 14 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.06 15 1 0.03 -0.03 -0.04 -0.06 0.07 0.09 -0.24 0.29 0.34 16 1 0.00 0.01 -0.02 -0.01 -0.07 0.10 -0.06 -0.27 0.39 37 38 39 A A A Frequencies -- 2752.0905 2758.4299 2762.5838 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7201 4.7288 IR Inten -- 65.8425 90.6316 28.2764 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 -0.02 0.00 0.01 -0.03 -0.02 2 1 -0.04 -0.03 0.11 -0.02 -0.04 0.07 -0.11 -0.13 0.32 3 1 0.02 -0.16 0.01 -0.04 0.29 -0.03 -0.06 0.50 -0.05 4 6 0.03 0.03 -0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 5 1 -0.37 -0.32 0.47 0.16 0.14 -0.20 -0.02 -0.02 0.03 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 0.01 -0.01 -0.01 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 0.03 0.07 0.10 -0.13 -0.32 10 1 -0.02 -0.16 -0.01 -0.03 -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 -0.02 -0.04 -0.07 0.21 0.35 0.04 -0.13 -0.22 13 1 -0.01 -0.01 0.02 0.19 0.19 -0.28 -0.11 -0.12 0.16 14 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.02 0.00 15 1 0.01 -0.01 -0.02 0.19 -0.20 -0.28 0.11 -0.11 -0.16 16 1 -0.01 -0.02 0.04 -0.07 -0.21 0.36 -0.04 -0.13 0.21 40 41 42 A A A Frequencies -- 2763.7525 2771.6605 2774.1302 Red. masses -- 1.0706 1.0500 1.0525 Frc consts -- 4.8182 4.7523 4.7721 IR Inten -- 118.2759 24.6588 140.9120 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 0.01 -0.03 -0.02 -0.01 0.01 0.01 2 1 -0.07 -0.07 0.20 -0.09 -0.12 0.29 0.06 0.07 -0.18 3 1 -0.01 0.09 -0.01 -0.06 0.51 -0.05 0.03 -0.25 0.03 4 6 0.03 0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 -0.34 -0.29 0.42 0.04 0.03 -0.04 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 -0.34 0.29 0.42 0.04 -0.03 -0.05 -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 0.21 -0.09 0.11 0.29 -0.06 0.07 0.19 10 1 -0.01 -0.11 -0.02 -0.06 -0.51 -0.05 -0.03 -0.27 -0.03 11 6 0.00 -0.01 -0.01 0.01 0.02 0.00 0.01 0.04 0.00 12 1 -0.03 0.10 0.17 0.03 -0.11 -0.19 0.07 -0.22 -0.38 13 1 0.07 0.08 -0.11 -0.12 -0.12 0.17 -0.21 -0.22 0.31 14 6 0.00 0.01 0.00 0.01 -0.02 0.00 -0.01 0.04 0.00 15 1 0.07 -0.07 -0.10 -0.13 0.13 0.18 0.21 -0.22 -0.30 16 1 -0.03 -0.10 0.16 0.04 0.12 -0.21 -0.07 -0.22 0.37 ------------------- - 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 -- 410.24867 466.76083 734.83458 X 0.99964 -0.00016 -0.02686 Y 0.00016 1.00000 0.00000 Z 0.02686 -0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18556 0.11787 Rotational constants (GHZ): 4.39914 3.86652 2.45598 1 imaginary frequencies ignored. Zero-point vibrational energy 339298.0 (Joules/Mol) 81.09417 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.84 288.55 391.98 511.01 585.49 (Kelvin) 672.70 852.43 952.67 1025.83 1146.43 1241.93 1292.01 1329.70 1333.89 1373.59 1400.68 1490.02 1507.63 1571.59 1572.14 1629.31 1692.64 1795.35 1867.65 1879.22 1905.18 1911.05 1998.02 2077.43 2310.35 2315.79 3891.46 3897.18 3901.58 3936.24 3959.64 3968.76 3974.74 3976.42 3987.80 3991.35 Zero-point correction= 0.129232 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099768 Sum of electronic and zero-point Energies= 0.242092 Sum of electronic and thermal Energies= 0.248510 Sum of electronic and thermal Enthalpies= 0.249454 Sum of electronic and thermal Free Energies= 0.212629 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.775 77.505 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.814 11.931 Vibration 1 0.617 1.908 2.735 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.143 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.744 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.128788D-45 -45.890123 -105.665913 Total V=0 0.356653D+14 13.552245 31.205198 Vib (Bot) 0.328146D-58 -58.483932 -134.664231 Vib (Bot) 1 0.139888D+01 0.145781 0.335674 Vib (Bot) 2 0.994037D+00 -0.002597 -0.005980 Vib (Bot) 3 0.708496D+00 -0.149663 -0.344611 Vib (Bot) 4 0.517716D+00 -0.285908 -0.658328 Vib (Bot) 5 0.435760D+00 -0.360753 -0.830664 Vib (Bot) 6 0.361506D+00 -0.441885 -1.017477 Vib (Bot) 7 0.253980D+00 -0.595201 -1.370502 Vib (V=0) 0.908732D+01 0.958436 2.206880 Vib (V=0) 1 0.198555D+01 0.297882 0.685898 Vib (V=0) 2 0.161270D+01 0.207555 0.477912 Vib (V=0) 3 0.136716D+01 0.135819 0.312736 Vib (V=0) 4 0.121974D+01 0.086268 0.198640 Vib (V=0) 5 0.116324D+01 0.065669 0.151209 Vib (V=0) 6 0.111700D+01 0.048052 0.110645 Vib (V=0) 7 0.106081D+01 0.025637 0.059031 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134280D+06 5.128012 11.807684 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070835 -0.000011777 -0.000012415 2 1 -0.000005244 0.000006493 0.000004987 3 1 -0.000008915 -0.000010038 -0.000007827 4 6 -0.000044968 0.000029550 0.000034843 5 1 -0.000006430 -0.000001796 -0.000004140 6 6 0.000023073 -0.000016984 0.000013064 7 1 0.000006769 0.000000549 0.000005873 8 6 -0.000034309 0.000013597 -0.000035078 9 1 0.000000572 -0.000008089 -0.000010907 10 1 0.000020681 -0.000007309 0.000004456 11 6 0.000033828 0.000042378 0.000026662 12 1 -0.000029633 -0.000009100 -0.000009886 13 1 -0.000012831 -0.000002180 0.000006154 14 6 0.000023541 -0.000012362 0.000004820 15 1 -0.000021790 -0.000006496 -0.000021860 16 1 -0.000015179 -0.000006435 0.000001254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070835 RMS 0.000020958 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049331 RMS 0.000008844 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 --- -0.09131 0.00164 0.00616 0.00753 0.01017 Eigenvalues --- 0.01230 0.01522 0.01628 0.01868 0.02017 Eigenvalues --- 0.02120 0.02503 0.02570 0.02869 0.03191 Eigenvalues --- 0.03913 0.04281 0.04494 0.04599 0.05591 Eigenvalues --- 0.06032 0.06101 0.06878 0.08289 0.09893 Eigenvalues --- 0.10820 0.10937 0.12414 0.21575 0.22376 Eigenvalues --- 0.24867 0.26004 0.26487 0.26987 0.27083 Eigenvalues --- 0.27194 0.27698 0.27824 0.39932 0.54351 Eigenvalues --- 0.55791 0.63927 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D1 D17 1 0.56926 0.51718 -0.21234 -0.19274 0.17146 A17 R7 R17 D20 R3 1 0.16736 0.15593 -0.15372 0.15355 -0.13797 Angle between quadratic step and forces= 69.13 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00073656 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05143 0.00000 0.00000 -0.00002 -0.00002 2.05141 R2 2.04454 -0.00001 0.00000 -0.00001 -0.00001 2.04454 R3 2.60754 -0.00005 0.00000 -0.00016 -0.00016 2.60738 R4 3.99577 0.00002 0.00000 0.00049 0.00049 3.99626 R5 4.40785 0.00000 0.00000 0.00054 0.00054 4.40839 R6 2.05915 0.00000 0.00000 0.00003 0.00003 2.05918 R7 2.66655 0.00001 0.00000 0.00005 0.00005 2.66661 R8 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R9 2.60740 -0.00001 0.00000 -0.00002 -0.00002 2.60738 R10 2.05144 0.00000 0.00000 -0.00003 -0.00003 2.05141 R11 2.04448 0.00001 0.00000 0.00006 0.00006 2.04454 R12 3.99658 0.00001 0.00000 -0.00032 -0.00032 3.99626 R13 4.40959 -0.00001 0.00000 -0.00120 -0.00120 4.40839 R14 4.30160 0.00000 0.00000 -0.00173 -0.00173 4.29987 R15 2.04717 0.00001 0.00000 0.00003 0.00003 2.04720 R16 2.04612 0.00001 0.00000 0.00007 0.00007 2.04619 R17 2.61121 -0.00002 0.00000 -0.00006 -0.00006 2.61114 R18 2.04622 -0.00001 0.00000 -0.00003 -0.00003 2.04619 R19 2.04722 0.00000 0.00000 -0.00002 -0.00002 2.04720 A1 1.97864 -0.00001 0.00000 -0.00003 -0.00003 1.97862 A2 2.12500 0.00001 0.00000 0.00020 0.00020 2.12521 A3 2.11111 0.00000 0.00000 0.00002 0.00002 2.11113 A4 1.78165 -0.00001 0.00000 -0.00030 -0.00030 1.78134 A5 1.74424 0.00001 0.00000 -0.00023 -0.00023 1.74401 A6 2.09690 0.00000 0.00000 -0.00004 -0.00004 2.09686 A7 2.10670 0.00001 0.00000 0.00014 0.00014 2.10684 A8 2.06557 -0.00001 0.00000 -0.00011 -0.00011 2.06545 A9 2.06548 0.00001 0.00000 -0.00003 -0.00003 2.06545 A10 2.10681 -0.00001 0.00000 0.00003 0.00003 2.10684 A11 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A12 2.12518 0.00000 0.00000 0.00002 0.00002 2.12521 A13 2.11129 0.00000 0.00000 -0.00016 -0.00016 2.11113 A14 1.74341 0.00001 0.00000 0.00060 0.00060 1.74401 A15 1.97868 0.00000 0.00000 -0.00007 -0.00007 1.97862 A16 1.78099 0.00001 0.00000 0.00036 0.00036 1.78134 A17 1.41890 0.00001 0.00000 0.00104 0.00104 1.41994 A18 1.57215 0.00001 0.00000 -0.00006 -0.00006 1.57209 A19 1.56361 0.00000 0.00000 0.00040 0.00040 1.56401 A20 1.91767 0.00000 0.00000 0.00023 0.00023 1.91790 A21 2.04310 0.00001 0.00000 -0.00014 -0.00014 2.04297 A22 1.72028 0.00000 0.00000 0.00085 0.00085 1.72113 A23 1.99335 0.00000 0.00000 -0.00011 -0.00011 1.99325 A24 2.10572 0.00000 0.00000 0.00002 0.00002 2.10574 A25 2.11028 0.00000 0.00000 -0.00016 -0.00016 2.11013 A26 1.91803 0.00000 0.00000 -0.00013 -0.00013 1.91790 A27 1.56409 0.00001 0.00000 -0.00008 -0.00008 1.56401 A28 1.57163 0.00001 0.00000 0.00045 0.00045 1.57208 A29 1.72165 0.00000 0.00000 -0.00052 -0.00052 1.72113 A30 1.28198 0.00001 0.00000 0.00037 0.00037 1.28235 A31 2.04248 0.00001 0.00000 0.00048 0.00048 2.04296 A32 2.11005 0.00000 0.00000 0.00008 0.00008 2.11013 A33 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A34 1.99342 0.00000 0.00000 -0.00018 -0.00018 1.99325 D1 -2.73920 0.00000 0.00000 -0.00033 -0.00033 -2.73953 D2 0.58448 0.00000 0.00000 -0.00023 -0.00023 0.58425 D3 -0.01242 0.00001 0.00000 0.00023 0.00023 -0.01219 D4 -2.97193 0.00001 0.00000 0.00033 0.00033 -2.97159 D5 1.91901 0.00000 0.00000 -0.00030 -0.00030 1.91872 D6 -1.04049 0.00000 0.00000 -0.00020 -0.00020 -1.04069 D7 3.08679 0.00000 0.00000 0.00106 0.00106 3.08785 D8 -1.05079 0.00000 0.00000 0.00108 0.00108 -1.04971 D9 0.94263 0.00000 0.00000 0.00090 0.00090 0.94354 D10 0.90758 0.00000 0.00000 0.00124 0.00124 0.90882 D11 3.05319 0.00000 0.00000 0.00126 0.00126 3.05444 D12 -1.23657 0.00000 0.00000 0.00108 0.00108 -1.23549 D13 2.96223 0.00000 0.00000 0.00038 0.00038 2.96261 D14 -0.00040 0.00001 0.00000 0.00040 0.00040 0.00000 D15 -0.00047 0.00001 0.00000 0.00047 0.00047 0.00000 D16 -2.96311 0.00001 0.00000 0.00049 0.00049 -2.96261 D17 -0.58374 -0.00001 0.00000 -0.00051 -0.00051 -0.58425 D18 2.97150 0.00001 0.00000 0.00009 0.00009 2.97160 D19 1.04140 -0.00001 0.00000 -0.00071 -0.00071 1.04069 D20 2.74002 -0.00001 0.00000 -0.00049 -0.00049 2.73953 D21 0.01208 0.00001 0.00000 0.00011 0.00011 0.01219 D22 -1.91803 -0.00001 0.00000 -0.00069 -0.00069 -1.91871 D23 2.14212 0.00001 0.00000 0.00002 0.00002 2.14214 D24 -1.38436 -0.00001 0.00000 -0.00057 -0.00057 -1.38493 D25 1.23372 0.00001 0.00000 0.00177 0.00177 1.23549 D26 -3.05611 0.00001 0.00000 0.00166 0.00166 -3.05445 D27 -0.91054 0.00001 0.00000 0.00171 0.00171 -0.90883 D28 -0.94512 0.00000 0.00000 0.00158 0.00158 -0.94354 D29 1.04823 0.00000 0.00000 0.00147 0.00147 1.04971 D30 -3.08938 0.00000 0.00000 0.00153 0.00153 -3.08786 D31 2.15134 0.00000 0.00000 0.00170 0.00170 2.15304 D32 0.00169 0.00000 0.00000 -0.00168 -0.00168 0.00000 D33 -0.45538 0.00000 0.00000 -0.00139 -0.00139 -0.45678 D34 -1.77890 -0.00001 0.00000 -0.00152 -0.00152 -1.78042 D35 1.78967 0.00000 0.00000 -0.00120 -0.00120 1.78847 D36 0.45798 0.00000 0.00000 -0.00120 -0.00120 0.45678 D37 0.00091 0.00000 0.00000 -0.00091 -0.00091 0.00000 D38 -1.32261 -0.00001 0.00000 -0.00104 -0.00104 -1.32365 D39 2.24597 0.00001 0.00000 -0.00072 -0.00072 2.24525 D40 -1.78669 -0.00001 0.00000 -0.00178 -0.00178 -1.78847 D41 -2.24376 -0.00001 0.00000 -0.00149 -0.00149 -2.24524 D42 2.71591 -0.00002 0.00000 -0.00162 -0.00162 2.71429 D43 0.00130 0.00000 0.00000 -0.00130 -0.00130 0.00000 D44 1.78153 0.00001 0.00000 -0.00110 -0.00110 1.78043 D45 1.32446 0.00000 0.00000 -0.00081 -0.00081 1.32365 D46 0.00094 0.00000 0.00000 -0.00094 -0.00094 0.00000 D47 -2.71367 0.00001 0.00000 -0.00062 -0.00062 -2.71429 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 19:19:03 2017.