Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4248. 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 22-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Reaction of Butadiene with Ethylene\cyclohexene_optimisedTS.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 -0.79872 -0.65495 0. C -0.79371 2.18121 0.00064 C -1.78082 1.44353 -0.75038 C -1.78336 0.08663 -0.75055 H -0.71752 -1.71886 -0.1782 H -0.70981 3.24507 -0.1753 H -2.46235 2.00748 -1.38503 H -2.4673 -0.47439 -1.38529 C 0.93707 0.03552 -0.71433 H 1.59033 -0.46235 -0.00751 H 0.90082 -0.4561 -1.68027 C 0.93957 1.48587 -0.71508 H 0.9049 1.97689 -1.68126 H 1.59513 1.98219 -0.00933 H -0.64529 -0.3853 1.03976 H -0.64013 1.90842 1.03972 Add virtual bond connecting atoms C9 and C1 Dist= 3.78D+00. Add virtual bond connecting atoms C12 and C2 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4432 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0818 calculate D2E/DX2 analytically ! ! R3 R(1,9) 2.0 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0851 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4431 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0816 calculate D2E/DX2 analytically ! ! R7 R(2,12) 2.0 calculate D2E/DX2 analytically ! ! R8 R(2,16) 1.0852 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.3569 calculate D2E/DX2 analytically ! ! R10 R(3,7) 1.0887 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0888 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0836 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0845 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.4504 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0843 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0836 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 118.0931 calculate D2E/DX2 analytically ! ! A2 A(4,1,9) 103.2377 calculate D2E/DX2 analytically ! ! A3 A(4,1,15) 117.8479 calculate D2E/DX2 analytically ! ! A4 A(5,1,9) 102.448 calculate D2E/DX2 analytically ! ! A5 A(5,1,15) 113.0568 calculate D2E/DX2 analytically ! ! A6 A(9,1,15) 97.6854 calculate D2E/DX2 analytically ! ! A7 A(3,2,6) 118.1126 calculate D2E/DX2 analytically ! ! A8 A(3,2,12) 103.2284 calculate D2E/DX2 analytically ! ! A9 A(3,2,16) 117.8133 calculate D2E/DX2 analytically ! ! A10 A(6,2,12) 102.5059 calculate D2E/DX2 analytically ! ! A11 A(6,2,16) 113.0815 calculate D2E/DX2 analytically ! ! A12 A(12,2,16) 97.6203 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 120.8315 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 117.8245 calculate D2E/DX2 analytically ! ! A15 A(4,3,7) 121.1149 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 120.8313 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 117.8401 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 121.0992 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 97.5634 calculate D2E/DX2 analytically ! ! A20 A(1,9,11) 97.6207 calculate D2E/DX2 analytically ! ! A21 A(1,9,12) 110.2987 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 113.1323 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 117.307 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 116.9317 calculate D2E/DX2 analytically ! ! A25 A(2,12,9) 110.2425 calculate D2E/DX2 analytically ! ! A26 A(2,12,13) 97.685 calculate D2E/DX2 analytically ! ! A27 A(2,12,14) 97.5841 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 116.9515 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 117.3052 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 113.0952 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) -168.3892 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,8) 6.1667 calculate D2E/DX2 analytically ! ! D3 D(9,1,4,3) -56.267 calculate D2E/DX2 analytically ! ! D4 D(9,1,4,8) 118.2888 calculate D2E/DX2 analytically ! ! D5 D(15,1,4,3) 49.9729 calculate D2E/DX2 analytically ! ! D6 D(15,1,4,8) -135.4713 calculate D2E/DX2 analytically ! ! D7 D(4,1,9,10) 172.4015 calculate D2E/DX2 analytically ! ! D8 D(4,1,9,11) -72.9152 calculate D2E/DX2 analytically ! ! D9 D(4,1,9,12) 49.5447 calculate D2E/DX2 analytically ! ! D10 D(5,1,9,10) -64.4142 calculate D2E/DX2 analytically ! ! D11 D(5,1,9,11) 50.269 calculate D2E/DX2 analytically ! ! D12 D(5,1,9,12) 172.729 calculate D2E/DX2 analytically ! ! D13 D(15,1,9,10) 51.3391 calculate D2E/DX2 analytically ! ! D14 D(15,1,9,11) 166.0223 calculate D2E/DX2 analytically ! ! D15 D(15,1,9,12) -71.5177 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,4) 168.5304 calculate D2E/DX2 analytically ! ! D17 D(6,2,3,7) -6.0308 calculate D2E/DX2 analytically ! ! D18 D(12,2,3,4) 56.3342 calculate D2E/DX2 analytically ! ! D19 D(12,2,3,7) -118.2269 calculate D2E/DX2 analytically ! ! D20 D(16,2,3,4) -49.8081 calculate D2E/DX2 analytically ! ! D21 D(16,2,3,7) 135.6308 calculate D2E/DX2 analytically ! ! D22 D(3,2,12,9) -49.6577 calculate D2E/DX2 analytically ! ! D23 D(3,2,12,13) 72.8363 calculate D2E/DX2 analytically ! ! D24 D(3,2,12,14) -172.501 calculate D2E/DX2 analytically ! ! D25 D(6,2,12,9) -172.8844 calculate D2E/DX2 analytically ! ! D26 D(6,2,12,13) -50.3904 calculate D2E/DX2 analytically ! ! D27 D(6,2,12,14) 64.2723 calculate D2E/DX2 analytically ! ! D28 D(16,2,12,9) 71.3418 calculate D2E/DX2 analytically ! ! D29 D(16,2,12,13) -166.1642 calculate D2E/DX2 analytically ! ! D30 D(16,2,12,14) -51.5015 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,1) -0.0188 calculate D2E/DX2 analytically ! ! D32 D(2,3,4,8) -174.3962 calculate D2E/DX2 analytically ! ! D33 D(7,3,4,1) 174.3623 calculate D2E/DX2 analytically ! ! D34 D(7,3,4,8) -0.0151 calculate D2E/DX2 analytically ! ! D35 D(1,9,12,2) 0.0613 calculate D2E/DX2 analytically ! ! D36 D(1,9,12,13) -110.267 calculate D2E/DX2 analytically ! ! D37 D(1,9,12,14) 110.4685 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,2) -110.3593 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,13) 139.3123 calculate D2E/DX2 analytically ! ! D40 D(10,9,12,14) 0.0479 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,2) 110.335 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,13) 0.0067 calculate D2E/DX2 analytically ! ! D43 D(11,9,12,14) -139.2578 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.798722 -0.654952 0.000000 2 6 0 -0.793709 2.181213 0.000642 3 6 0 -1.780822 1.443527 -0.750378 4 6 0 -1.783358 0.086628 -0.750545 5 1 0 -0.717523 -1.718863 -0.178198 6 1 0 -0.709813 3.245069 -0.175298 7 1 0 -2.462353 2.007481 -1.385026 8 1 0 -2.467302 -0.474387 -1.385285 9 6 0 0.937072 0.035521 -0.714327 10 1 0 1.590334 -0.462354 -0.007508 11 1 0 0.900824 -0.456099 -1.680266 12 6 0 0.939566 1.485871 -0.715081 13 1 0 0.904905 1.976895 -1.681263 14 1 0 1.595127 1.982190 -0.009326 15 1 0 -0.645293 -0.385300 1.039759 16 1 0 -0.640133 1.908417 1.039716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.836170 0.000000 3 C 2.435406 1.443123 0.000000 4 C 1.443179 2.435359 1.356901 0.000000 5 H 1.081783 3.904918 3.385071 2.173335 0.000000 6 H 3.904971 1.081565 2.173323 3.385138 4.963939 7 H 3.431401 2.175921 1.088718 2.133841 4.287949 8 H 2.176184 3.431314 2.133719 1.088766 2.463231 9 C 1.999999 2.847943 3.061165 2.721151 2.470421 10 H 2.396819 3.559800 3.943213 3.497897 2.633278 11 H 2.398185 3.557008 3.415332 2.892018 2.543586 12 C 2.848879 2.000001 2.720946 3.061610 3.647534 13 H 3.557472 2.399133 2.892085 3.415568 4.306983 14 H 3.561617 2.397133 3.498049 3.944201 4.367455 15 H 1.085058 2.772865 2.799754 2.173269 1.807492 16 H 2.770744 1.085209 2.172954 2.798377 3.827070 6 7 8 9 10 6 H 0.000000 7 H 2.463019 0.000000 8 H 4.288029 2.481873 0.000000 9 C 3.647462 3.986797 3.507129 0.000000 10 H 4.366213 4.941853 4.285187 1.083616 0.000000 11 H 4.307868 4.179396 3.381068 1.084455 1.809304 12 C 2.471152 3.506274 3.987297 1.450352 2.172496 13 H 2.546274 3.380402 4.179494 2.169086 3.036644 14 H 2.633469 4.284429 4.942809 2.172460 2.444549 15 H 3.828852 3.860918 3.034550 2.399539 2.469966 16 H 1.807693 3.034744 3.859654 3.011973 3.419388 11 12 13 14 15 11 H 0.000000 12 C 2.168947 0.000000 13 H 2.432998 1.084349 0.000000 14 H 3.036338 1.083597 1.808814 0.000000 15 H 3.129541 3.015381 3.922632 3.424189 0.000000 16 H 3.919667 2.398605 3.129786 2.470287 2.293723 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 -0.313264 -1.417776 0.478279 2 6 0 -0.308251 1.418389 0.478921 3 6 0 -1.295364 0.680703 -0.272099 4 6 0 -1.297900 -0.676196 -0.272266 5 1 0 -0.232065 -2.481687 0.300081 6 1 0 -0.224355 2.482245 0.302981 7 1 0 -1.976895 1.244657 -0.906747 8 1 0 -1.981844 -1.237211 -0.907006 9 6 0 1.422530 -0.727303 -0.236048 10 1 0 2.075792 -1.225178 0.470771 11 1 0 1.386282 -1.218923 -1.201987 12 6 0 1.425024 0.723047 -0.236802 13 1 0 1.390363 1.214071 -1.202984 14 1 0 2.080585 1.219366 0.468953 15 1 0 -0.159835 -1.148124 1.518038 16 1 0 -0.154675 1.145593 1.517995 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4125876 3.8766670 2.4293811 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.591983096550 -2.679208113073 0.903816119705 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.582510287500 2.680367005289 0.905029323883 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.447883418778 1.286342358165 -0.514192796437 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -2.452675578596 -1.277825142169 -0.514508380701 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 17 - 17 -0.438539078718 -4.689708521727 0.567070702277 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -0.423969969416 4.690763501595 0.572550908063 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 H7 Shell 7 S 6 bf 19 - 19 -3.735790437012 2.352060876461 -1.713503707221 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -3.745142352066 -2.337989942189 -1.713993146289 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 C9 Shell 9 SP 6 bf 21 - 24 2.688192092083 -1.374403003424 -0.446066279620 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 H10 Shell 10 S 6 bf 25 - 25 3.922678433225 -2.315250312453 0.889628055900 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 26 - 26 2.619693366483 -2.303430169833 -2.271426450694 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 27 - 30 2.692904870616 1.366361293748 -0.447491133125 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 31 - 31 2.627405005941 2.294262173680 -2.273310507648 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 3.931735556109 2.304268367992 0.886192533790 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -0.302044342603 -2.169639660895 2.868675873908 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 -0.292293669591 2.164857296155 2.868594615685 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 143.4848991926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.967901654452E-01 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 1.0046 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=1.56D-02 Max=1.10D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.43D-03 Max=2.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.83D-04 Max=3.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.20D-05 Max=7.48D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.46D-05 Max=1.21D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.72D-06 Max=2.42D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.96D-07 Max=3.28D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 44 RMS=8.04D-08 Max=7.48D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.29D-08 Max=8.49D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.80D-09 Max=6.72D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.04298 -0.94385 -0.91134 -0.80653 -0.74931 Alpha occ. eigenvalues -- -0.65083 -0.61179 -0.58274 -0.51699 -0.50305 Alpha occ. eigenvalues -- -0.49508 -0.47372 -0.46044 -0.43377 -0.42850 Alpha occ. eigenvalues -- -0.33801 -0.33183 Alpha virt. eigenvalues -- 0.03475 0.03832 0.10273 0.18107 0.18787 Alpha virt. eigenvalues -- 0.19293 0.21145 0.21607 0.21810 0.22931 Alpha virt. eigenvalues -- 0.23315 0.23554 0.23875 0.24066 0.24219 Alpha virt. eigenvalues -- 0.24258 0.24851 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.04298 -0.94385 -0.91134 -0.80653 -0.74931 1 1 C 1S 0.33692 -0.03433 0.47132 0.39144 -0.05080 2 1PX -0.04917 0.12449 -0.05242 0.02760 0.17604 3 1PY 0.09262 -0.03046 -0.02299 -0.08644 -0.01662 4 1PZ -0.04989 0.02086 -0.03794 0.10526 0.02632 5 2 C 1S 0.33706 -0.03428 -0.47112 0.39165 0.05030 6 1PX -0.04951 0.12462 0.05238 0.02772 -0.17598 7 1PY -0.09247 0.03001 -0.02314 0.08624 -0.01612 8 1PZ -0.04993 0.02087 0.03794 0.10529 -0.02645 9 3 C 1S 0.44715 -0.30416 -0.26414 -0.23958 0.18888 10 1PX 0.07767 0.03438 -0.07592 0.16048 -0.01404 11 1PY -0.09327 0.09011 -0.20022 0.20703 0.13378 12 1PZ 0.04731 0.00153 -0.05366 0.15667 0.00818 13 4 C 1S 0.44706 -0.30418 0.26416 -0.23985 -0.18872 14 1PX 0.07800 0.03403 0.07525 0.15972 0.01432 15 1PY 0.09303 -0.09022 -0.20052 -0.20748 0.13400 16 1PZ 0.04729 0.00151 0.05358 0.15656 -0.00836 17 5 H 1S 0.12092 0.00349 0.23651 0.22396 -0.00404 18 6 H 1S 0.12096 0.00346 -0.23643 0.22416 0.00383 19 7 H 1S 0.14972 -0.12753 -0.13433 -0.15474 0.13027 20 8 H 1S 0.14968 -0.12754 0.13430 -0.15493 -0.13011 21 9 C 1S 0.26045 0.50101 0.14133 -0.14259 0.41501 22 1PX -0.04404 0.05709 -0.03889 -0.08312 0.05978 23 1PY 0.05327 0.12559 -0.09319 -0.08623 -0.25574 24 1PZ 0.00948 -0.01083 0.01305 0.06268 -0.01345 25 10 H 1S 0.10470 0.22243 0.08406 -0.04558 0.28432 26 11 H 1S 0.11199 0.21011 0.08656 -0.07340 0.26928 27 12 C 1S 0.26045 0.50110 -0.14124 -0.14303 -0.41477 28 1PX -0.04421 0.05668 0.03856 -0.08288 -0.06062 29 1PY -0.05313 -0.12575 -0.09323 0.08628 -0.25570 30 1PZ 0.00957 -0.01071 -0.01307 0.06269 0.01370 31 13 H 1S 0.11196 0.21017 -0.08644 -0.07373 -0.26925 32 14 H 1S 0.10469 0.22250 -0.08402 -0.04590 -0.28427 33 15 H 1S 0.15104 0.00317 0.18957 0.23767 0.00524 34 16 H 1S 0.15118 0.00325 -0.18936 0.23762 -0.00559 6 7 8 9 10 O O O O O Eigenvalues -- -0.65083 -0.61179 -0.58274 -0.51699 -0.50305 1 1 C 1S 0.23020 0.04612 -0.01141 -0.00439 0.01441 2 1PX 0.13355 -0.00063 0.07259 0.18689 -0.00257 3 1PY -0.12199 -0.33593 -0.06791 -0.06328 0.01168 4 1PZ 0.24275 -0.13586 0.19637 0.34498 0.14011 5 2 C 1S -0.23010 0.04657 -0.01155 -0.00416 0.01428 6 1PX -0.13410 0.00052 0.07298 0.18707 -0.00213 7 1PY -0.12077 0.33661 0.06765 0.06254 -0.01130 8 1PZ -0.24307 -0.13510 0.19590 0.34464 0.13925 9 3 C 1S 0.29164 0.00841 0.01379 -0.02970 -0.02885 10 1PX -0.08380 -0.19401 -0.21856 -0.23561 -0.15360 11 1PY 0.18987 0.28258 -0.04766 -0.28214 0.14225 12 1PZ -0.10279 -0.23663 -0.07196 -0.07245 -0.06825 13 4 C 1S -0.29159 0.00893 0.01375 -0.02959 -0.02876 14 1PX 0.08429 -0.19518 -0.21840 -0.23487 -0.15414 15 1PY 0.18900 -0.28207 0.04853 0.28298 -0.14168 16 1PZ 0.10247 -0.23690 -0.07180 -0.07251 -0.06799 17 5 H 1S 0.17146 0.25727 0.02180 0.01717 -0.02460 18 6 H 1S -0.17122 0.25776 0.02206 0.01765 -0.02402 19 7 H 1S 0.27486 0.27120 0.11018 0.01449 0.14165 20 8 H 1S -0.27442 0.27167 0.11013 0.01485 0.14159 21 9 C 1S -0.13814 0.00206 -0.00113 -0.01626 0.04742 22 1PX -0.05219 0.03389 0.21202 -0.06025 -0.15670 23 1PY 0.07830 -0.11557 -0.03085 -0.15456 0.54158 24 1PZ 0.05920 -0.11173 0.42256 -0.24888 -0.01422 25 10 H 1S -0.08058 0.00336 0.28415 -0.09303 -0.23663 26 11 H 1S -0.12324 0.10582 -0.24867 0.20041 -0.14520 27 12 C 1S 0.13811 0.00184 -0.00109 -0.01632 0.04747 28 1PX 0.05248 0.03421 0.21217 -0.05983 -0.15879 29 1PY 0.07858 0.11523 0.03056 0.15448 -0.54102 30 1PZ -0.05985 -0.11161 0.42227 -0.24906 -0.01376 31 13 H 1S 0.12372 0.10552 -0.24847 0.20042 -0.14515 32 14 H 1S 0.08053 0.00335 0.28401 -0.09311 -0.23680 33 15 H 1S 0.24253 -0.12086 0.12923 0.24868 0.11323 34 16 H 1S -0.24256 -0.12076 0.12877 0.24840 0.11255 11 12 13 14 15 O O O O O Eigenvalues -- -0.49508 -0.47372 -0.46044 -0.43377 -0.42850 1 1 C 1S 0.03130 0.02374 -0.07429 0.00962 -0.03714 2 1PX -0.07852 0.32243 0.10608 0.17036 0.09222 3 1PY 0.45472 -0.13376 -0.14045 0.32439 -0.01541 4 1PZ 0.23129 -0.17011 0.23976 0.00619 0.27983 5 2 C 1S -0.03142 0.02316 0.07439 0.00910 0.03727 6 1PX 0.07788 0.32366 -0.10530 0.17130 -0.09006 7 1PY 0.45434 0.13560 -0.13981 -0.32408 -0.01854 8 1PZ -0.23053 -0.16991 -0.24095 0.00890 -0.28019 9 3 C 1S -0.07851 -0.01977 -0.03024 -0.03538 -0.00853 10 1PX -0.07821 0.15858 0.27873 0.06935 0.21282 11 1PY -0.01460 -0.29529 -0.02223 0.27395 0.00516 12 1PZ -0.12737 -0.26645 0.18870 -0.25429 0.13614 13 4 C 1S 0.07880 -0.01960 0.03014 -0.03537 0.00816 14 1PX 0.07814 0.16135 -0.27783 0.07125 -0.21144 15 1PY -0.01575 0.29484 -0.02073 -0.27423 0.00314 16 1PZ 0.12920 -0.26485 -0.19004 -0.25200 -0.13936 17 5 H 1S -0.35448 0.15661 0.04082 -0.24558 -0.04061 18 6 H 1S 0.35383 0.15816 -0.04069 -0.24558 0.03770 19 7 H 1S 0.04405 -0.08898 -0.25625 0.18719 -0.18559 20 8 H 1S -0.04436 -0.09045 0.25617 0.18445 0.18751 21 9 C 1S 0.03389 0.01591 -0.00448 0.00827 0.00260 22 1PX 0.03082 -0.27404 0.15996 -0.23126 -0.11876 23 1PY -0.00514 0.06025 -0.00099 -0.22262 -0.00289 24 1PZ 0.08797 0.16603 0.29128 0.08352 -0.35692 25 10 H 1S 0.07741 -0.05126 0.23148 0.02455 -0.24852 26 11 H 1S -0.04691 -0.10839 -0.21194 0.03755 0.26691 27 12 C 1S -0.03386 0.01595 0.00463 0.00822 -0.00247 28 1PX -0.02937 -0.27386 -0.16167 -0.23186 0.11598 29 1PY -0.00431 -0.05908 -0.00039 0.22348 -0.00039 30 1PZ -0.08891 0.16645 -0.29043 0.07976 0.35817 31 13 H 1S 0.04769 -0.10856 0.21165 0.04024 -0.26668 32 14 H 1S -0.07690 -0.05098 -0.23158 0.02182 0.24884 33 15 H 1S 0.24179 -0.10339 0.12215 0.11337 0.19176 34 16 H 1S -0.24206 -0.10387 -0.12259 0.11584 -0.19065 16 17 18 19 20 O O V V V Eigenvalues -- -0.33801 -0.33183 0.03475 0.03832 0.10273 1 1 C 1S 0.06920 -0.01437 -0.03822 0.12546 0.08725 2 1PX 0.45967 0.09648 -0.08097 0.46463 0.35882 3 1PY 0.18205 0.01198 -0.04623 0.17414 0.13107 4 1PZ -0.19088 -0.12365 0.03841 -0.22023 -0.15200 5 2 C 1S -0.06923 -0.01397 0.03967 0.12489 -0.08734 6 1PX -0.45814 0.09960 0.08631 0.46286 -0.35862 7 1PY 0.18258 -0.01335 -0.04840 -0.17433 0.13182 8 1PZ 0.19061 -0.12513 -0.04113 -0.22039 0.15276 9 3 C 1S -0.00864 0.00083 -0.00880 -0.00227 -0.04196 10 1PX -0.04235 -0.36899 0.37072 -0.09123 0.22528 11 1PY 0.02403 0.02619 -0.01329 0.03079 0.00561 12 1PZ 0.19142 0.40773 -0.42370 0.12204 -0.30198 13 4 C 1S 0.00854 0.00079 0.00879 -0.00227 0.04191 14 1PX 0.03980 -0.36935 -0.37176 -0.08703 -0.22505 15 1PY 0.02337 -0.02507 -0.01237 -0.03020 0.00634 16 1PZ -0.18882 0.40919 0.42521 0.11716 0.30193 17 5 H 1S -0.06203 0.00690 0.00765 -0.00187 0.02775 18 6 H 1S 0.06190 0.00629 -0.00747 -0.00194 -0.02750 19 7 H 1S -0.08384 0.00955 0.01644 0.05033 -0.01856 20 8 H 1S 0.08423 0.00897 -0.01582 0.05064 0.01873 21 9 C 1S 0.02155 0.07703 0.09371 -0.09746 -0.09861 22 1PX -0.35442 -0.34468 -0.34734 0.35037 0.36596 23 1PY -0.01396 -0.11143 -0.09065 0.09094 0.10230 24 1PZ 0.15179 0.13223 0.14031 -0.14468 -0.15225 25 10 H 1S -0.09019 -0.01019 -0.03999 -0.05109 0.00986 26 11 H 1S -0.09570 0.00342 -0.02597 -0.05017 0.01232 27 12 C 1S -0.02099 0.07727 -0.09495 -0.09623 0.09872 28 1PX 0.35153 -0.34671 0.35115 0.34555 -0.36565 29 1PY -0.01471 0.11289 -0.09312 -0.09125 0.10373 30 1PZ -0.15075 0.13347 -0.14215 -0.14303 0.15244 31 13 H 1S 0.09551 0.00266 0.02536 -0.05032 -0.01233 32 14 H 1S 0.09012 -0.01074 0.03947 -0.05161 -0.00994 33 15 H 1S -0.01522 -0.12174 -0.08729 -0.00296 -0.02850 34 16 H 1S 0.01438 -0.12180 0.08717 -0.00381 0.02830 21 22 23 24 25 V V V V V Eigenvalues -- 0.18107 0.18787 0.19293 0.21145 0.21607 1 1 C 1S -0.21542 0.11390 -0.08585 -0.01536 0.18779 2 1PX 0.25112 -0.21370 0.11178 0.01166 -0.12527 3 1PY -0.19685 0.22715 -0.12911 -0.03775 -0.10110 4 1PZ 0.27685 -0.12241 0.09354 -0.02091 -0.29088 5 2 C 1S -0.21513 -0.11431 0.08580 -0.01558 -0.18679 6 1PX 0.25161 0.21468 -0.11198 0.01195 0.12542 7 1PY 0.19510 0.22633 -0.12844 0.03761 -0.10104 8 1PZ 0.27706 0.12330 -0.09395 -0.02034 0.29048 9 3 C 1S 0.15224 0.07487 -0.03781 0.00890 0.35624 10 1PX 0.33521 0.15574 -0.08875 0.00679 0.20704 11 1PY 0.12264 0.40279 -0.25280 0.00686 -0.22134 12 1PZ 0.25944 0.10016 -0.06058 0.01236 0.10228 13 4 C 1S 0.15240 -0.07489 0.03797 0.00863 -0.35591 14 1PX 0.33502 -0.15357 0.08774 0.00648 -0.20824 15 1PY -0.12470 0.40338 -0.25326 -0.00683 -0.22072 16 1PZ 0.25935 -0.09952 0.06051 0.01225 -0.10252 17 5 H 1S 0.00941 0.15634 -0.04768 -0.02947 -0.29506 18 6 H 1S 0.00980 -0.15591 0.04748 -0.02912 0.29343 19 7 H 1S 0.21769 -0.13633 0.08426 0.00161 0.01042 20 8 H 1S 0.21728 0.13709 -0.08447 0.00163 -0.01105 21 9 C 1S 0.00470 0.14801 0.25723 -0.01971 0.01213 22 1PX -0.02157 -0.02809 -0.06266 -0.17718 0.01889 23 1PY -0.00194 0.32045 0.53724 0.01692 0.02356 24 1PZ 0.01496 0.01065 0.03493 -0.40348 -0.02484 25 10 H 1S -0.01161 0.05031 0.05384 0.40545 0.01271 26 11 H 1S 0.01278 0.03803 0.07482 -0.36801 -0.02100 27 12 C 1S 0.00495 -0.14812 -0.25737 -0.01992 -0.01184 28 1PX -0.02152 0.02920 0.06461 -0.17763 -0.01839 29 1PY 0.00148 0.32027 0.53688 -0.01622 0.02383 30 1PZ 0.01498 -0.01069 -0.03530 -0.40352 0.02523 31 13 H 1S 0.01285 -0.03766 -0.07454 -0.36819 0.02116 32 14 H 1S -0.01156 -0.05044 -0.05392 0.40559 -0.01347 33 15 H 1S -0.09398 -0.01031 -0.00700 0.04138 0.19026 34 16 H 1S -0.09440 0.01003 0.00730 0.04106 -0.19061 26 27 28 29 30 V V V V V Eigenvalues -- 0.21810 0.22931 0.23315 0.23554 0.23875 1 1 C 1S -0.06042 -0.16679 0.36744 0.00879 0.07858 2 1PX 0.08661 -0.00669 0.01462 0.02245 -0.09539 3 1PY -0.34133 -0.05058 -0.13270 -0.00280 -0.18016 4 1PZ -0.17298 -0.19410 0.19420 0.01045 -0.22289 5 2 C 1S -0.06018 0.16749 0.36754 -0.00538 0.07763 6 1PX 0.08721 0.00655 0.01494 -0.02228 -0.09563 7 1PY 0.34134 -0.05159 0.13170 -0.00129 0.17655 8 1PZ -0.17234 0.19444 0.19367 -0.00902 -0.22184 9 3 C 1S 0.22501 -0.32975 -0.00347 0.06617 -0.26954 10 1PX -0.03729 0.18457 -0.03369 -0.05221 0.10746 11 1PY 0.15598 0.08280 -0.02558 -0.00618 -0.23114 12 1PZ -0.02050 0.12959 -0.05199 -0.06010 0.12321 13 4 C 1S 0.22658 0.32942 -0.00201 -0.06644 -0.26696 14 1PX -0.03789 -0.18455 -0.03288 0.05198 0.11004 15 1PY -0.15399 0.08377 0.02723 -0.00596 0.23490 16 1PZ -0.02029 -0.12975 -0.05160 0.05979 0.12502 17 5 H 1S -0.31658 0.04095 -0.32728 -0.02115 -0.24035 18 6 H 1S -0.31675 -0.04089 -0.32735 0.01784 -0.23611 19 7 H 1S -0.27769 0.37847 -0.02356 -0.10192 0.39845 20 8 H 1S -0.27782 -0.37835 -0.02334 0.10209 0.40028 21 9 C 1S 0.01817 -0.06286 0.14224 -0.39154 -0.01530 22 1PX 0.00958 -0.05936 0.05340 -0.21560 0.00191 23 1PY -0.00513 0.01851 -0.08996 0.08374 0.01192 24 1PZ 0.03377 -0.03149 -0.04213 -0.07765 0.02454 25 10 H 1S -0.04893 0.09704 -0.11934 0.45819 0.00112 26 11 H 1S 0.01610 0.01911 -0.15167 0.23387 0.03214 27 12 C 1S 0.01820 0.06284 0.13859 0.39134 -0.01695 28 1PX 0.00968 0.05953 0.05239 0.21602 0.00220 29 1PY 0.00506 0.01833 0.08929 0.08287 -0.01188 30 1PZ 0.03405 0.03144 -0.04186 0.07727 0.02687 31 13 H 1S 0.01635 -0.01912 -0.14876 -0.23379 0.03508 32 14 H 1S -0.04913 -0.09703 -0.11620 -0.45781 0.00070 33 15 H 1S 0.28976 0.31853 -0.35905 -0.02676 0.17807 34 16 H 1S 0.28977 -0.31948 -0.35847 0.02372 0.17730 31 32 33 34 V V V V Eigenvalues -- 0.24066 0.24219 0.24258 0.24851 1 1 C 1S -0.01979 0.14823 0.08294 -0.33063 2 1PX -0.02034 0.05145 0.03601 -0.00838 3 1PY 0.13040 -0.04928 -0.32401 0.02736 4 1PZ 0.00200 0.06041 -0.07605 -0.19036 5 2 C 1S 0.02374 0.14543 -0.08839 0.33071 6 1PX 0.02071 0.05024 -0.03765 0.00858 7 1PY 0.13350 0.03769 -0.32769 0.02702 8 1PZ -0.00261 0.06262 0.07564 0.19020 9 3 C 1S 0.06354 0.01325 -0.16929 0.14311 10 1PX 0.07688 -0.03498 -0.12290 -0.18844 11 1PY -0.12859 0.01485 0.32487 -0.03318 12 1PZ 0.07147 -0.02165 -0.12654 -0.20538 13 4 C 1S -0.06563 0.01933 0.17092 -0.14317 14 1PX -0.07692 -0.03035 0.12412 0.18831 15 1PY -0.12626 -0.00338 0.32270 -0.03392 16 1PZ -0.07076 -0.01703 0.12617 0.20536 17 5 H 1S 0.11664 -0.13684 -0.33385 0.19498 18 6 H 1S -0.12221 -0.12545 0.34080 -0.19524 19 7 H 1S 0.08953 -0.04219 -0.15243 -0.26324 20 8 H 1S -0.08662 -0.03667 0.15034 0.26328 21 9 C 1S -0.14961 -0.34758 -0.01390 0.03231 22 1PX 0.11287 -0.09501 0.05576 -0.00788 23 1PY 0.01169 0.24552 0.02967 -0.01921 24 1PZ 0.41251 0.05900 0.17256 0.03264 25 10 H 1S -0.19052 0.32347 -0.10512 -0.04988 26 11 H 1S 0.43431 0.35708 0.16025 -0.01296 27 12 C 1S 0.14508 -0.35039 0.02406 -0.03226 28 1PX -0.11405 -0.09678 -0.05288 0.00784 29 1PY 0.00847 -0.24480 0.03688 -0.01925 30 1PZ -0.41138 0.05968 -0.17432 -0.03256 31 13 H 1S -0.42939 0.35910 -0.17068 0.01295 32 14 H 1S 0.19452 0.32542 0.09564 0.04979 33 15 H 1S -0.01824 -0.14508 0.07623 0.37668 34 16 H 1S 0.01708 -0.14747 -0.07348 -0.37647 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12329 2 1PX 0.02260 0.97993 3 1PY -0.03264 -0.00074 1.07480 4 1PZ 0.03193 0.01013 0.04860 1.08142 5 2 C 1S -0.03774 -0.03850 -0.03238 0.02213 1.12329 6 1PX -0.03841 -0.17139 -0.05607 0.07202 0.02268 7 1PY 0.03245 0.05650 0.02634 -0.03779 0.03260 8 1PZ 0.02221 0.07238 0.03781 -0.06669 0.03198 9 3 C 1S -0.00203 0.00196 -0.01038 -0.00783 0.26760 10 1PX 0.00311 -0.00193 0.01754 0.02399 0.35598 11 1PY 0.00769 -0.02302 0.01445 -0.00555 0.22693 12 1PZ -0.01472 0.02989 -0.00208 -0.02880 0.22284 13 4 C 1S 0.26762 -0.33505 0.25165 -0.24660 -0.00203 14 1PX 0.35518 -0.10574 0.31151 -0.36804 0.00309 15 1PY -0.22832 0.30151 -0.09643 0.18666 -0.00770 16 1PZ 0.22270 -0.45130 0.15451 -0.01084 -0.01475 17 5 H 1S 0.54993 0.04877 -0.80389 -0.15756 0.01367 18 6 H 1S 0.01367 0.01052 0.01009 -0.00242 0.55014 19 7 H 1S 0.04376 -0.06566 0.03406 -0.02720 -0.01580 20 8 H 1S -0.01584 0.01184 -0.01200 0.02216 0.04375 21 9 C 1S 0.06292 0.22113 0.10053 -0.10758 -0.00346 22 1PX -0.24074 -0.60651 -0.25960 0.29402 0.01706 23 1PY -0.05915 -0.17424 -0.04775 0.08296 -0.00375 24 1PZ 0.09439 0.26080 0.10321 -0.10604 -0.00746 25 10 H 1S -0.00456 0.00156 -0.00495 0.00131 0.01576 26 11 H 1S 0.00152 -0.00330 -0.00107 0.00017 0.01575 27 12 C 1S -0.00342 0.00496 -0.00563 -0.00939 0.06294 28 1PX 0.01708 0.00410 -0.00016 0.01259 -0.24039 29 1PY 0.00367 0.03106 0.01710 -0.01619 0.06004 30 1PZ -0.00743 -0.00143 0.00040 -0.00612 0.09444 31 13 H 1S 0.01570 0.04426 0.01964 -0.01951 0.00151 32 14 H 1S 0.01580 0.04463 0.02066 -0.02177 -0.00457 33 15 H 1S 0.54584 0.11488 0.22589 0.77589 0.00503 34 16 H 1S 0.00507 0.00232 0.01506 0.00165 0.54570 6 7 8 9 10 6 1PX 0.97989 7 1PY 0.00107 1.07486 8 1PZ 0.01005 -0.04865 1.08135 9 3 C 1S -0.33586 -0.25029 -0.24685 1.10240 10 1PX -0.10787 -0.31104 -0.36917 -0.04812 1.01493 11 1PY -0.30125 -0.09408 -0.18540 0.03708 -0.03152 12 1PZ -0.45198 -0.15312 -0.01094 -0.02778 0.00744 13 4 C 1S 0.00198 0.01038 -0.00784 0.31160 -0.00557 14 1PX -0.00187 -0.01747 0.02397 -0.00369 0.44215 15 1PY 0.02305 0.01444 0.00549 0.50323 -0.00067 16 1PZ 0.02988 0.00199 -0.02880 0.02276 -0.37940 17 5 H 1S 0.01047 -0.01011 -0.00240 0.04372 -0.00683 18 6 H 1S 0.05098 0.80394 -0.15592 -0.01325 -0.01089 19 7 H 1S 0.01187 0.01191 0.02216 0.56817 -0.49918 20 8 H 1S -0.06580 -0.03381 -0.02719 -0.01857 0.00266 21 9 C 1S 0.00499 0.00560 -0.00943 -0.01031 -0.04719 22 1PX 0.00394 0.00027 0.01269 0.01770 0.15328 23 1PY -0.03102 0.01713 0.01618 0.00033 0.03291 24 1PZ -0.00144 -0.00041 -0.00612 -0.00724 -0.05988 25 10 H 1S 0.04448 -0.02070 -0.02181 0.00316 0.01417 26 11 H 1S 0.04430 -0.01977 -0.01960 0.00193 0.00526 27 12 C 1S 0.22081 -0.10093 -0.10793 -0.00230 -0.01039 28 1PX -0.60479 0.26047 0.29454 0.00517 -0.00066 29 1PY 0.17632 -0.04905 -0.08430 -0.00138 -0.01523 30 1PZ 0.26070 -0.10386 -0.10651 0.00359 -0.00461 31 13 H 1S -0.00338 0.00108 0.00028 -0.00084 -0.01594 32 14 H 1S 0.00156 0.00494 0.00128 0.01205 -0.00875 33 15 H 1S 0.00229 -0.01499 0.00155 -0.00972 0.05478 34 16 H 1S 0.11479 -0.22795 0.77540 0.00023 -0.03136 11 12 13 14 15 11 1PY 0.99983 12 1PZ -0.01912 1.04057 13 4 C 1S -0.50319 0.02259 1.10242 14 1PX -0.00318 -0.37927 -0.04826 1.01512 15 1PY -0.61879 0.00110 -0.03692 0.03146 0.99959 16 1PZ -0.00004 0.55693 -0.02777 0.00749 0.01909 17 5 H 1S -0.05479 0.01487 -0.01324 -0.01079 0.00449 18 6 H 1S -0.00446 -0.00789 0.04372 -0.00647 0.05482 19 7 H 1S 0.41271 -0.47087 -0.01858 0.00262 -0.01795 20 8 H 1S 0.01792 -0.00781 0.56816 -0.50078 -0.41065 21 9 C 1S 0.00804 0.04535 -0.00229 -0.01042 -0.00324 22 1PX -0.02499 -0.16352 0.00518 -0.00053 -0.00275 23 1PY -0.00937 -0.03921 0.00135 0.01528 0.00548 24 1PZ 0.01159 0.06211 0.00360 -0.00463 -0.00606 25 10 H 1S -0.00277 -0.01624 0.01206 -0.00878 -0.01062 26 11 H 1S -0.00001 -0.00537 -0.00082 -0.01598 -0.00223 27 12 C 1S 0.00325 0.00850 -0.01029 -0.04727 -0.00784 28 1PX 0.00278 0.03147 0.01762 0.15331 0.02434 29 1PY 0.00553 0.00892 -0.00036 -0.03358 -0.00934 30 1PZ 0.00607 -0.00311 -0.00722 -0.06000 -0.01136 31 13 H 1S 0.00227 0.01540 0.00193 0.00526 -0.00001 32 14 H 1S 0.01066 0.02912 0.00316 0.01418 0.00272 33 15 H 1S 0.00522 -0.06518 0.00019 -0.03140 0.00612 34 16 H 1S -0.00600 0.01223 -0.00977 0.05469 -0.00548 16 17 18 19 20 16 1PZ 1.04063 17 5 H 1S -0.00796 0.87082 18 6 H 1S 0.01472 -0.00019 0.87081 19 7 H 1S -0.00783 -0.01280 -0.01758 0.86257 20 8 H 1S -0.47096 -0.01761 -0.01280 -0.01697 0.86256 21 9 C 1S 0.00853 -0.00845 0.01352 0.00483 0.01481 22 1PX 0.03140 0.01588 -0.00005 -0.00587 -0.04734 23 1PY -0.00906 -0.00059 0.01947 -0.00121 -0.01015 24 1PZ -0.00312 -0.00566 0.00030 0.00275 0.01794 25 10 H 1S 0.02910 0.00600 -0.00356 0.00431 -0.00233 26 11 H 1S 0.01548 0.00361 -0.00375 0.00396 0.00412 27 12 C 1S 0.04541 0.01354 -0.00844 0.01477 0.00482 28 1PX -0.16351 -0.00018 0.01590 -0.04718 -0.00584 29 1PY 0.03992 -0.01944 0.00047 0.01030 0.00124 30 1PZ 0.06222 0.00034 -0.00569 0.01791 0.00275 31 13 H 1S -0.00537 -0.00373 0.00358 0.00412 0.00396 32 14 H 1S -0.01625 -0.00357 0.00597 -0.00233 0.00433 33 15 H 1S 0.01225 -0.00267 0.00101 0.00542 0.05827 34 16 H 1S -0.06510 0.00098 -0.00273 0.05833 0.00545 21 22 23 24 25 21 9 C 1S 1.12177 22 1PX 0.01688 1.01569 23 1PY -0.04596 -0.02285 1.00722 24 1PZ -0.00721 0.03977 0.01217 1.11242 25 10 H 1S 0.54759 0.49126 -0.35682 0.55176 0.87024 26 11 H 1S 0.54621 -0.03883 -0.35265 -0.74074 -0.00593 27 12 C 1S 0.27055 -0.05917 0.47647 0.02465 -0.01230 28 1PX -0.06071 0.32378 0.01900 -0.09443 0.01746 29 1PY -0.47623 -0.02250 -0.68527 0.00724 0.01349 30 1PZ 0.02509 -0.09451 -0.00616 0.12427 -0.01608 31 13 H 1S -0.00976 0.01649 -0.01122 0.00120 0.06073 32 14 H 1S -0.01230 0.01749 -0.01355 -0.01608 -0.02538 33 15 H 1S 0.00233 -0.00336 0.00238 -0.00007 -0.00002 34 16 H 1S -0.01092 0.03641 0.00768 -0.01285 0.00517 26 27 28 29 30 26 11 H 1S 0.86446 27 12 C 1S -0.00976 1.12175 28 1PX 0.01652 0.01696 1.01586 29 1PY 0.01114 0.04588 0.02278 1.00705 30 1PZ 0.00116 -0.00726 0.03984 -0.01219 1.11243 31 13 H 1S -0.02611 0.54625 -0.03798 0.35213 -0.74102 32 14 H 1S 0.06069 0.54752 0.49284 0.35564 0.55118 33 15 H 1S 0.01399 -0.01093 0.03644 -0.00787 -0.01292 34 16 H 1S 0.00215 0.00238 -0.00347 -0.00238 0.00005 31 32 33 34 31 13 H 1S 0.86449 32 14 H 1S -0.00584 0.87025 33 15 H 1S 0.00212 0.00514 0.85764 34 16 H 1S 0.01401 -0.00002 0.03747 0.85761 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12329 2 1PX 0.00000 0.97993 3 1PY 0.00000 0.00000 1.07480 4 1PZ 0.00000 0.00000 0.00000 1.08142 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12329 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.97989 7 1PY 0.00000 1.07486 8 1PZ 0.00000 0.00000 1.08135 9 3 C 1S 0.00000 0.00000 0.00000 1.10240 10 1PX 0.00000 0.00000 0.00000 0.00000 1.01493 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.99983 12 1PZ 0.00000 1.04057 13 4 C 1S 0.00000 0.00000 1.10242 14 1PX 0.00000 0.00000 0.00000 1.01512 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99959 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.04063 17 5 H 1S 0.00000 0.87082 18 6 H 1S 0.00000 0.00000 0.87081 19 7 H 1S 0.00000 0.00000 0.00000 0.86257 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86256 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 C 1S 1.12177 22 1PX 0.00000 1.01569 23 1PY 0.00000 0.00000 1.00722 24 1PZ 0.00000 0.00000 0.00000 1.11242 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.87024 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 11 H 1S 0.86446 27 12 C 1S 0.00000 1.12175 28 1PX 0.00000 0.00000 1.01586 29 1PY 0.00000 0.00000 0.00000 1.00705 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.11243 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.86449 32 14 H 1S 0.00000 0.87025 33 15 H 1S 0.00000 0.00000 0.85764 34 16 H 1S 0.00000 0.00000 0.00000 0.85761 Gross orbital populations: 1 1 1 C 1S 1.12329 2 1PX 0.97993 3 1PY 1.07480 4 1PZ 1.08142 5 2 C 1S 1.12329 6 1PX 0.97989 7 1PY 1.07486 8 1PZ 1.08135 9 3 C 1S 1.10240 10 1PX 1.01493 11 1PY 0.99983 12 1PZ 1.04057 13 4 C 1S 1.10242 14 1PX 1.01512 15 1PY 0.99959 16 1PZ 1.04063 17 5 H 1S 0.87082 18 6 H 1S 0.87081 19 7 H 1S 0.86257 20 8 H 1S 0.86256 21 9 C 1S 1.12177 22 1PX 1.01569 23 1PY 1.00722 24 1PZ 1.11242 25 10 H 1S 0.87024 26 11 H 1S 0.86446 27 12 C 1S 1.12175 28 1PX 1.01586 29 1PY 1.00705 30 1PZ 1.11243 31 13 H 1S 0.86449 32 14 H 1S 0.87025 33 15 H 1S 0.85764 34 16 H 1S 0.85761 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.259454 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259393 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.157740 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.157755 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.870822 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870814 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862568 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862562 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.257103 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.870236 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.864463 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.257090 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.864488 0.000000 0.000000 0.000000 14 H 0.000000 0.870255 0.000000 0.000000 15 H 0.000000 0.000000 0.857644 0.000000 16 H 0.000000 0.000000 0.000000 0.857614 Mulliken charges: 1 1 C -0.259454 2 C -0.259393 3 C -0.157740 4 C -0.157755 5 H 0.129178 6 H 0.129186 7 H 0.137432 8 H 0.137438 9 C -0.257103 10 H 0.129764 11 H 0.135537 12 C -0.257090 13 H 0.135512 14 H 0.129745 15 H 0.142356 16 H 0.142386 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012080 2 C 0.012180 3 C -0.020308 4 C -0.020317 9 C 0.008198 12 C 0.008167 APT charges: 1 1 C -0.259454 2 C -0.259393 3 C -0.157740 4 C -0.157755 5 H 0.129178 6 H 0.129186 7 H 0.137432 8 H 0.137438 9 C -0.257103 10 H 0.129764 11 H 0.135537 12 C -0.257090 13 H 0.135512 14 H 0.129745 15 H 0.142356 16 H 0.142386 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012080 2 C 0.012180 3 C -0.020308 4 C -0.020317 9 C 0.008198 12 C 0.008167 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5754 Y= -0.0019 Z= 0.1002 Tot= 0.5840 N-N= 1.434848991926D+02 E-N=-2.452381574524D+02 KE=-2.097656991579D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.042980 -1.062908 2 O -0.943847 -0.966001 3 O -0.911340 -0.934596 4 O -0.806530 -0.819708 5 O -0.749308 -0.776141 6 O -0.650830 -0.678230 7 O -0.611787 -0.607595 8 O -0.582738 -0.584572 9 O -0.516989 -0.496648 10 O -0.503046 -0.487079 11 O -0.495081 -0.512294 12 O -0.473720 -0.462372 13 O -0.460443 -0.476631 14 O -0.433773 -0.440343 15 O -0.428498 -0.454068 16 O -0.338009 -0.369557 17 O -0.331827 -0.359544 18 V 0.034751 -0.256968 19 V 0.038318 -0.255241 20 V 0.102733 -0.218055 21 V 0.181073 -0.178873 22 V 0.187869 -0.161533 23 V 0.192930 -0.159193 24 V 0.211453 -0.234782 25 V 0.216073 -0.203424 26 V 0.218100 -0.227975 27 V 0.229308 -0.235441 28 V 0.233151 -0.241529 29 V 0.235543 -0.240545 30 V 0.238746 -0.211156 31 V 0.240658 -0.203121 32 V 0.242191 -0.231890 33 V 0.242584 -0.177358 34 V 0.248508 -0.217331 Total kinetic energy from orbitals=-2.097656991579D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.866 0.013 51.084 -2.261 0.003 23.367 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 0.054005731 0.021496896 -0.022304415 2 6 0.053985997 -0.021787175 -0.022236970 3 6 -0.000032978 0.000051804 -0.000025235 4 6 -0.000016710 -0.000035465 -0.000027154 5 1 -0.000013471 0.000012704 0.000019716 6 1 0.000031137 0.000054413 -0.000011461 7 1 -0.000027008 0.000001290 0.000004097 8 1 0.000016269 -0.000016307 0.000016743 9 6 -0.054019587 -0.021658530 0.022194226 10 1 0.000007986 -0.000010938 0.000004226 11 1 0.000022050 -0.000028689 0.000015772 12 6 -0.053936042 0.021787957 0.022296190 13 1 -0.000041045 0.000032147 -0.000026529 14 1 -0.000003106 0.000017448 0.000045412 15 1 0.000024158 0.000020784 0.000024006 16 1 -0.000003381 0.000061662 0.000011375 ------------------------------------------------------------------- Cartesian Forces: Max 0.054019587 RMS 0.017981833 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.061364328 RMS 0.009264317 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04792 0.00044 0.00194 0.00716 0.00966 Eigenvalues --- 0.01585 0.01756 0.02264 0.02948 0.03103 Eigenvalues --- 0.03197 0.03396 0.03667 0.04142 0.04602 Eigenvalues --- 0.04724 0.05107 0.05245 0.05536 0.06756 Eigenvalues --- 0.07026 0.07714 0.08116 0.10740 0.10765 Eigenvalues --- 0.11354 0.13362 0.14077 0.25717 0.25811 Eigenvalues --- 0.25859 0.25893 0.26385 0.26914 0.26974 Eigenvalues --- 0.27577 0.27894 0.28102 0.42232 0.43852 Eigenvalues --- 0.44118 0.67313 Eigenvectors required to have negative eigenvalues: R7 R3 D43 D39 D21 1 0.57348 0.57314 -0.17826 0.17806 0.15903 D6 D5 D20 R14 R5 1 -0.15902 -0.15554 0.15549 -0.13669 -0.10267 RFO step: Lambda0=5.136132551D-02 Lambda=-2.43698209D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.551 Iteration 1 RMS(Cart)= 0.03827372 RMS(Int)= 0.00259088 Iteration 2 RMS(Cart)= 0.00197879 RMS(Int)= 0.00162606 Iteration 3 RMS(Cart)= 0.00000215 RMS(Int)= 0.00162606 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00162606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72721 -0.00135 0.00000 -0.04689 -0.04663 2.68058 R2 2.04427 -0.00002 0.00000 -0.00233 -0.00233 2.04194 R3 3.77945 -0.06132 0.00000 0.11937 0.11919 3.89864 R4 2.05046 0.00003 0.00000 -0.00486 -0.00486 2.04560 R5 2.72711 -0.00131 0.00000 -0.04686 -0.04659 2.68052 R6 2.04386 0.00006 0.00000 -0.00216 -0.00216 2.04170 R7 3.77945 -0.06136 0.00000 0.11945 0.11927 3.89873 R8 2.05075 -0.00001 0.00000 -0.00498 -0.00498 2.04577 R9 2.56417 -0.00260 0.00000 0.02372 0.02423 2.58840 R10 2.05738 0.00002 0.00000 0.00295 0.00295 2.06033 R11 2.05747 -0.00001 0.00000 0.00291 0.00291 2.06038 R12 2.04774 0.00001 0.00000 -0.00291 -0.00291 2.04483 R13 2.04932 0.00000 0.00000 -0.00420 -0.00420 2.04512 R14 2.74077 0.00282 0.00000 -0.05578 -0.05629 2.68448 R15 2.04912 0.00004 0.00000 -0.00411 -0.00411 2.04502 R16 2.04770 0.00004 0.00000 -0.00288 -0.00288 2.04482 A1 2.06111 -0.00065 0.00000 0.02312 0.02096 2.08208 A2 1.80184 -0.00097 0.00000 -0.03383 -0.03326 1.76857 A3 2.05683 0.00097 0.00000 0.04865 0.04428 2.10112 A4 1.78806 0.00142 0.00000 -0.02642 -0.02603 1.76202 A5 1.97321 -0.00008 0.00000 0.01718 0.01297 1.98619 A6 1.70493 -0.00074 0.00000 -0.08044 -0.07904 1.62589 A7 2.06145 -0.00064 0.00000 0.02311 0.02093 2.08238 A8 1.80168 -0.00099 0.00000 -0.03392 -0.03335 1.76832 A9 2.05623 0.00098 0.00000 0.04880 0.04445 2.10068 A10 1.78907 0.00140 0.00000 -0.02666 -0.02628 1.76279 A11 1.97364 -0.00010 0.00000 0.01705 0.01283 1.98648 A12 1.70380 -0.00071 0.00000 -0.08015 -0.07874 1.62505 A13 2.10891 -0.00243 0.00000 0.00547 0.00475 2.11366 A14 2.05643 0.00124 0.00000 0.01229 0.01246 2.06888 A15 2.11385 0.00109 0.00000 -0.02011 -0.01987 2.09398 A16 2.10890 -0.00241 0.00000 0.00554 0.00480 2.11371 A17 2.05670 0.00119 0.00000 0.01211 0.01228 2.06898 A18 2.11358 0.00112 0.00000 -0.01998 -0.01974 2.09384 A19 1.70280 -0.00126 0.00000 -0.07380 -0.07276 1.63004 A20 1.70380 -0.00134 0.00000 -0.06956 -0.06830 1.63550 A21 1.92508 0.00340 0.00000 -0.00373 -0.00395 1.92113 A22 1.97453 0.00036 0.00000 0.01870 0.01240 1.98693 A23 2.04739 -0.00131 0.00000 0.03367 0.03142 2.07882 A24 2.04084 0.00029 0.00000 0.04437 0.04168 2.08252 A25 1.92409 0.00348 0.00000 -0.00346 -0.00368 1.92041 A26 1.70492 -0.00138 0.00000 -0.06967 -0.06842 1.63650 A27 1.70316 -0.00131 0.00000 -0.07409 -0.07305 1.63012 A28 2.04119 0.00026 0.00000 0.04422 0.04153 2.08272 A29 2.04736 -0.00130 0.00000 0.03374 0.03149 2.07885 A30 1.97388 0.00039 0.00000 0.01894 0.01262 1.98650 D1 -2.93895 0.00136 0.00000 0.01340 0.01421 -2.92474 D2 0.10763 0.00022 0.00000 -0.01539 -0.01459 0.09304 D3 -0.98204 0.00214 0.00000 -0.03086 -0.03061 -1.01266 D4 2.06453 0.00100 0.00000 -0.05965 -0.05941 2.00512 D5 0.87219 0.00104 0.00000 -0.12885 -0.13041 0.74178 D6 -2.36442 -0.00011 0.00000 -0.15764 -0.15921 -2.52363 D7 3.00897 0.00071 0.00000 0.01663 0.01597 3.02494 D8 -1.27261 0.00054 0.00000 0.00608 0.00722 -1.26539 D9 0.86472 0.00151 0.00000 0.01863 0.01841 0.88313 D10 -1.12424 0.00019 0.00000 0.01691 0.01567 -1.10857 D11 0.87736 0.00002 0.00000 0.00635 0.00692 0.88428 D12 3.01469 0.00099 0.00000 0.01891 0.01811 3.03280 D13 0.89604 0.00024 0.00000 0.00332 0.00222 0.89825 D14 2.89764 0.00007 0.00000 -0.00723 -0.00654 2.89110 D15 -1.24822 0.00103 0.00000 0.00532 0.00466 -1.24356 D16 2.94141 -0.00139 0.00000 -0.01409 -0.01490 2.92651 D17 -0.10526 -0.00025 0.00000 0.01480 0.01400 -0.09126 D18 0.98322 -0.00214 0.00000 0.03057 0.03032 1.01354 D19 -2.06345 -0.00100 0.00000 0.05946 0.05922 -2.00423 D20 -0.86931 -0.00107 0.00000 0.12816 0.12973 -0.73959 D21 2.36720 0.00007 0.00000 0.15705 0.15862 2.52583 D22 -0.86669 -0.00151 0.00000 -0.01867 -0.01844 -0.88513 D23 1.27123 -0.00055 0.00000 -0.00622 -0.00737 1.26386 D24 -3.01071 -0.00072 0.00000 -0.01677 -0.01610 -3.02681 D25 -3.01740 -0.00098 0.00000 -0.01872 -0.01792 -3.03533 D26 -0.87948 -0.00003 0.00000 -0.00628 -0.00685 -0.88633 D27 1.12176 -0.00019 0.00000 -0.01682 -0.01558 1.10618 D28 1.24515 -0.00101 0.00000 -0.00498 -0.00432 1.24083 D29 -2.90011 -0.00005 0.00000 0.00746 0.00675 -2.89336 D30 -0.89887 -0.00021 0.00000 -0.00308 -0.00198 -0.90085 D31 -0.00033 -0.00001 0.00000 0.00011 0.00011 -0.00022 D32 -3.04379 0.00117 0.00000 0.02804 0.02754 -3.01625 D33 3.04320 -0.00119 0.00000 -0.02791 -0.02741 3.01579 D34 -0.00026 -0.00001 0.00000 0.00002 0.00002 -0.00024 D35 0.00107 0.00001 0.00000 0.00004 0.00004 0.00111 D36 -1.92452 -0.00077 0.00000 0.06471 0.06580 -1.85872 D37 1.92804 -0.00002 0.00000 -0.07658 -0.07730 1.85074 D38 -1.92613 0.00003 0.00000 0.07652 0.07724 -1.84890 D39 2.43146 -0.00075 0.00000 0.14119 0.14300 2.57446 D40 0.00084 -0.00001 0.00000 -0.00010 -0.00010 0.00074 D41 1.92571 0.00079 0.00000 -0.06456 -0.06566 1.86005 D42 0.00012 0.00002 0.00000 0.00011 0.00010 0.00022 D43 -2.43051 0.00076 0.00000 -0.14119 -0.14300 -2.57350 Item Value Threshold Converged? Maximum Force 0.061364 0.000450 NO RMS Force 0.009264 0.000300 NO Maximum Displacement 0.103761 0.001800 NO RMS Displacement 0.037897 0.001200 NO Predicted change in Energy= 1.373089D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.830222 -0.654499 0.023032 2 6 0 -0.825246 2.180824 0.023887 3 6 0 -1.766813 1.449943 -0.745084 4 6 0 -1.769295 0.080221 -0.745395 5 1 0 -0.721464 -1.715770 -0.148614 6 1 0 -0.713518 3.241970 -0.145815 7 1 0 -2.416321 1.996027 -1.429655 8 1 0 -2.421012 -0.463071 -1.430131 9 6 0 0.954208 0.050288 -0.735488 10 1 0 1.548715 -0.476715 -0.000833 11 1 0 0.846130 -0.479926 -1.672727 12 6 0 0.956531 1.470853 -0.736156 13 1 0 0.849997 2.000698 -1.673717 14 1 0 1.553286 1.996631 -0.002451 15 1 0 -0.590514 -0.348568 1.033339 16 1 0 -0.585663 1.871950 1.033423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.835327 0.000000 3 C 2.428143 1.418468 0.000000 4 C 1.418503 2.428077 1.369724 0.000000 5 H 1.080549 3.901791 3.386778 2.163257 0.000000 6 H 3.901872 1.080423 2.163312 3.386860 4.957748 7 H 3.413400 2.162974 1.090279 2.134753 4.276803 8 H 2.163086 3.413330 2.134687 1.090305 2.469819 9 C 2.063073 2.877896 3.059914 2.723685 2.504249 10 H 2.385690 3.563539 3.906231 3.445829 2.590523 11 H 2.390864 3.570936 3.378222 2.830928 2.511490 12 C 2.878537 2.063117 2.723439 3.060077 3.649033 13 H 3.571017 2.391807 2.830792 3.377973 4.313648 14 H 3.565144 2.385798 3.445784 3.906934 4.356349 15 H 1.082485 2.733480 2.789464 2.176530 1.812016 16 H 2.731967 1.082573 2.176302 2.788453 3.779866 6 7 8 9 10 6 H 0.000000 7 H 2.469850 0.000000 8 H 4.276954 2.459103 0.000000 9 C 3.649090 3.953256 3.483989 0.000000 10 H 4.355151 4.886461 4.219220 1.082076 0.000000 11 H 4.314681 4.102806 3.276180 1.082232 1.813523 12 C 2.504880 3.483229 3.953412 1.420567 2.164348 13 H 2.513926 3.275427 4.102315 2.166848 3.069906 14 H 2.590332 4.218375 4.887070 2.164367 2.473351 15 H 3.781204 3.859669 3.071242 2.382016 2.379545 16 H 1.812155 3.071393 3.858747 2.969629 3.337886 11 12 13 14 15 11 H 0.000000 12 C 2.166771 0.000000 13 H 2.480627 1.082177 0.000000 14 H 3.069728 1.082072 1.813218 0.000000 15 H 3.066593 2.972331 3.862936 3.341960 0.000000 16 H 3.860647 2.381312 3.066969 2.379849 2.220523 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 -0.348047 -1.417468 0.496923 2 6 0 -0.344838 1.417858 0.497523 3 6 0 -1.279348 0.686315 -0.279386 4 6 0 -1.280977 -0.683408 -0.279575 5 1 0 -0.237168 -2.478688 0.326323 6 1 0 -0.232323 2.479057 0.328670 7 1 0 -1.923324 1.231927 -0.969538 8 1 0 -1.926485 -1.227173 -0.969796 9 6 0 1.442360 -0.711646 -0.246401 10 1 0 2.030897 -1.238207 0.493360 11 1 0 1.342620 -1.242021 -1.184474 12 6 0 1.443807 0.708919 -0.247198 13 1 0 1.344956 1.238604 -1.185691 14 1 0 2.033946 1.235141 0.491522 15 1 0 -0.117167 -1.111287 1.509208 16 1 0 -0.113695 1.109233 1.509100 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3966701 3.8579587 2.4361273 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 143.6451634562 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Reaction of Butadiene with Ethylene\cyclohexene_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000035 0.002956 -0.000307 Ang= 0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109516998372 A.U. after 15 cycles NFock= 14 Conv=0.60D-08 -V/T= 1.0052 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 0.033637578 0.014453818 -0.016727504 2 6 0.033618576 -0.014637360 -0.016703547 3 6 -0.000396379 0.006165343 0.002020315 4 6 -0.000407153 -0.006153504 0.002008274 5 1 -0.000987100 -0.000637569 0.000874709 6 1 -0.000951854 0.000668960 0.000849851 7 1 0.000657562 0.000122490 -0.000340506 8 1 0.000686681 -0.000131618 -0.000342827 9 6 -0.033858159 -0.012282494 0.014583262 10 1 0.001004235 0.000225115 -0.000115190 11 1 0.000675968 0.000679840 -0.000823245 12 6 -0.033792149 0.012375062 0.014649295 13 1 0.000627960 -0.000680705 -0.000840514 14 1 0.000994277 -0.000229571 -0.000091711 15 1 -0.000741109 0.000388461 0.000497112 16 1 -0.000768935 -0.000326268 0.000502228 ------------------------------------------------------------------- Cartesian Forces: Max 0.033858159 RMS 0.011510977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036672384 RMS 0.005582790 Search for a saddle point. Step number 2 out of a maximum of 99 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 --- -0.07093 0.00044 0.00194 0.00802 0.00966 Eigenvalues --- 0.01642 0.01755 0.02263 0.02943 0.03110 Eigenvalues --- 0.03204 0.03394 0.03732 0.04139 0.04598 Eigenvalues --- 0.04716 0.05090 0.05219 0.05519 0.06750 Eigenvalues --- 0.07019 0.07683 0.08477 0.10728 0.10755 Eigenvalues --- 0.11297 0.13354 0.14034 0.25716 0.25811 Eigenvalues --- 0.25858 0.25893 0.26382 0.26892 0.26973 Eigenvalues --- 0.27560 0.27894 0.28101 0.41854 0.43839 Eigenvalues --- 0.44104 0.67229 Eigenvectors required to have negative eigenvalues: R7 R3 D43 D39 D6 1 0.57070 0.57039 -0.18114 0.18095 -0.16247 D21 D5 D20 R14 R5 1 0.16238 -0.15822 0.15808 -0.15051 -0.11692 RFO step: Lambda0=2.030930118D-02 Lambda=-9.63558702D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.875 Iteration 1 RMS(Cart)= 0.04477902 RMS(Int)= 0.00260514 Iteration 2 RMS(Cart)= 0.00219112 RMS(Int)= 0.00137387 Iteration 3 RMS(Cart)= 0.00000232 RMS(Int)= 0.00137386 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00137386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68058 -0.00271 0.00000 -0.06248 -0.06227 2.61831 R2 2.04194 0.00039 0.00000 0.00057 0.00057 2.04252 R3 3.89864 -0.03665 0.00000 0.12254 0.12239 4.02104 R4 2.04560 0.00041 0.00000 0.00036 0.00036 2.04596 R5 2.68052 -0.00269 0.00000 -0.06245 -0.06223 2.61828 R6 2.04170 0.00043 0.00000 0.00075 0.00075 2.04246 R7 3.89873 -0.03667 0.00000 0.12275 0.12261 4.02134 R8 2.04577 0.00039 0.00000 0.00023 0.00023 2.04599 R9 2.58840 0.00317 0.00000 0.04561 0.04603 2.63443 R10 2.06033 -0.00012 0.00000 0.00109 0.00109 2.06142 R11 2.06038 -0.00013 0.00000 0.00105 0.00105 2.06143 R12 2.04483 0.00036 0.00000 -0.00039 -0.00039 2.04444 R13 2.04512 0.00031 0.00000 -0.00133 -0.00133 2.04380 R14 2.68448 0.00029 0.00000 -0.06867 -0.06909 2.61539 R15 2.04502 0.00033 0.00000 -0.00124 -0.00124 2.04378 R16 2.04482 0.00037 0.00000 -0.00039 -0.00039 2.04443 A1 2.08208 -0.00074 0.00000 0.02334 0.02206 2.10413 A2 1.76857 -0.00021 0.00000 -0.03124 -0.03073 1.73784 A3 2.10112 0.00020 0.00000 0.03546 0.03108 2.13220 A4 1.76202 0.00162 0.00000 -0.00526 -0.00483 1.75720 A5 1.98619 0.00000 0.00000 0.00130 -0.00145 1.98474 A6 1.62589 -0.00025 0.00000 -0.08526 -0.08413 1.54177 A7 2.08238 -0.00074 0.00000 0.02320 0.02190 2.10428 A8 1.76832 -0.00023 0.00000 -0.03131 -0.03079 1.73754 A9 2.10068 0.00021 0.00000 0.03577 0.03143 2.13210 A10 1.76279 0.00161 0.00000 -0.00576 -0.00533 1.75745 A11 1.98648 -0.00001 0.00000 0.00107 -0.00170 1.98478 A12 1.62505 -0.00022 0.00000 -0.08464 -0.08349 1.54156 A13 2.11366 -0.00186 0.00000 -0.00142 -0.00248 2.11117 A14 2.06888 0.00064 0.00000 0.01863 0.01858 2.08746 A15 2.09398 0.00109 0.00000 -0.02245 -0.02234 2.07165 A16 2.11371 -0.00185 0.00000 -0.00140 -0.00246 2.11124 A17 2.06898 0.00062 0.00000 0.01850 0.01845 2.08743 A18 2.09384 0.00111 0.00000 -0.02232 -0.02221 2.07163 A19 1.63004 -0.00039 0.00000 -0.06816 -0.06708 1.56296 A20 1.63550 -0.00036 0.00000 -0.06230 -0.06106 1.57444 A21 1.92113 0.00226 0.00000 -0.00577 -0.00606 1.91507 A22 1.98693 0.00047 0.00000 0.00778 0.00263 1.98956 A23 2.07882 -0.00118 0.00000 0.02929 0.02714 2.10596 A24 2.08252 -0.00013 0.00000 0.03408 0.03145 2.11397 A25 1.92041 0.00230 0.00000 -0.00538 -0.00566 1.91475 A26 1.63650 -0.00038 0.00000 -0.06266 -0.06144 1.57506 A27 1.63012 -0.00043 0.00000 -0.06848 -0.06740 1.56272 A28 2.08272 -0.00015 0.00000 0.03388 0.03126 2.11398 A29 2.07885 -0.00117 0.00000 0.02939 0.02724 2.10609 A30 1.98650 0.00049 0.00000 0.00808 0.00289 1.98939 D1 -2.92474 0.00016 0.00000 -0.01705 -0.01648 -2.94121 D2 0.09304 -0.00096 0.00000 -0.06697 -0.06667 0.02637 D3 -1.01266 0.00168 0.00000 -0.03467 -0.03435 -1.04701 D4 2.00512 0.00056 0.00000 -0.08459 -0.08454 1.92058 D5 0.74178 0.00131 0.00000 -0.14574 -0.14666 0.59512 D6 -2.52363 0.00019 0.00000 -0.19567 -0.19685 -2.72048 D7 3.02494 0.00030 0.00000 0.02329 0.02310 3.04804 D8 -1.26539 0.00071 0.00000 0.01860 0.01980 -1.24560 D9 0.88313 0.00110 0.00000 0.02481 0.02490 0.90803 D10 -1.10857 0.00002 0.00000 0.03531 0.03436 -1.07421 D11 0.88428 0.00042 0.00000 0.03062 0.03106 0.91533 D12 3.03280 0.00082 0.00000 0.03683 0.03616 3.06895 D13 0.89825 0.00020 0.00000 0.01546 0.01422 0.91247 D14 2.89110 0.00061 0.00000 0.01077 0.01092 2.90202 D15 -1.24356 0.00100 0.00000 0.01698 0.01602 -1.22754 D16 2.92651 -0.00018 0.00000 0.01572 0.01514 2.94165 D17 -0.09126 0.00094 0.00000 0.06577 0.06547 -0.02579 D18 1.01354 -0.00169 0.00000 0.03406 0.03374 1.04728 D19 -2.00423 -0.00056 0.00000 0.08411 0.08407 -1.92016 D20 -0.73959 -0.00134 0.00000 0.14430 0.14521 -0.59438 D21 2.52583 -0.00022 0.00000 0.19435 0.19554 2.72136 D22 -0.88513 -0.00110 0.00000 -0.02460 -0.02468 -0.90981 D23 1.26386 -0.00072 0.00000 -0.01865 -0.01985 1.24401 D24 -3.02681 -0.00030 0.00000 -0.02321 -0.02299 -3.04980 D25 -3.03533 -0.00081 0.00000 -0.03623 -0.03556 -3.07088 D26 -0.88633 -0.00042 0.00000 -0.03028 -0.03073 -0.91706 D27 1.10618 -0.00001 0.00000 -0.03484 -0.03388 1.07231 D28 1.24083 -0.00098 0.00000 -0.01617 -0.01523 1.22560 D29 -2.89336 -0.00060 0.00000 -0.01022 -0.01040 -2.90377 D30 -0.90085 -0.00019 0.00000 -0.01478 -0.01355 -0.91440 D31 -0.00022 -0.00001 0.00000 0.00027 0.00027 0.00005 D32 -3.01625 0.00117 0.00000 0.04800 0.04717 -2.96908 D33 3.01579 -0.00118 0.00000 -0.04759 -0.04675 2.96904 D34 -0.00024 0.00000 0.00000 0.00015 0.00015 -0.00009 D35 0.00111 0.00001 0.00000 -0.00009 -0.00009 0.00102 D36 -1.85872 -0.00103 0.00000 0.06474 0.06553 -1.79319 D37 1.85074 0.00041 0.00000 -0.07456 -0.07507 1.77567 D38 -1.84890 -0.00041 0.00000 0.07431 0.07480 -1.77409 D39 2.57446 -0.00144 0.00000 0.13913 0.14042 2.71488 D40 0.00074 0.00000 0.00000 -0.00017 -0.00017 0.00057 D41 1.86005 0.00105 0.00000 -0.06461 -0.06540 1.79465 D42 0.00022 0.00001 0.00000 0.00022 0.00021 0.00044 D43 -2.57350 0.00145 0.00000 -0.13909 -0.14038 -2.71388 Item Value Threshold Converged? Maximum Force 0.036672 0.000450 NO RMS Force 0.005583 0.000300 NO Maximum Displacement 0.122917 0.001800 NO RMS Displacement 0.044605 0.001200 NO Predicted change in Energy= 6.328464D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.863779 -0.646671 0.047424 2 6 0 -0.858935 2.173094 0.048513 3 6 0 -1.752833 1.462116 -0.735813 4 6 0 -1.755194 0.068038 -0.736359 5 1 0 -0.741901 -1.711682 -0.090927 6 1 0 -0.733588 3.237836 -0.088561 7 1 0 -2.351758 1.987223 -1.481145 8 1 0 -2.355968 -0.454441 -1.482060 9 6 0 0.970103 0.068392 -0.760823 10 1 0 1.509622 -0.483929 -0.002992 11 1 0 0.792197 -0.490629 -1.669423 12 6 0 0.972246 1.452397 -0.761277 13 1 0 0.795677 2.011370 -1.670157 14 1 0 1.513857 2.003666 -0.004178 15 1 0 -0.537540 -0.293399 1.017453 16 1 0 -0.533409 1.817474 1.017942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.819770 0.000000 3 C 2.418855 1.385536 0.000000 4 C 1.385550 2.418794 1.394079 0.000000 5 H 1.080853 3.889040 3.392765 2.147266 0.000000 6 H 3.889066 1.080822 2.147319 3.392777 4.949526 7 H 3.389396 2.145441 1.090857 2.143330 4.266878 8 H 2.145438 3.389351 2.143326 1.090863 2.474089 9 C 2.127840 2.903477 3.058998 2.725407 2.558981 10 H 2.379508 3.559844 3.868815 3.391389 2.566022 11 H 2.390433 3.573928 3.340960 2.769823 2.517157 12 C 2.903631 2.128001 2.725215 3.058758 3.660474 13 H 3.573382 2.391176 2.769401 3.339979 4.326572 14 H 3.560913 2.379418 3.391140 3.869036 4.347388 15 H 1.082676 2.669406 2.762736 2.165451 1.811573 16 H 2.668907 1.082694 2.165394 2.762401 3.705133 6 7 8 9 10 6 H 0.000000 7 H 2.474226 0.000000 8 H 4.266950 2.441668 0.000000 9 C 3.660583 3.903272 3.443296 0.000000 10 H 4.346360 4.816823 4.138997 1.081872 0.000000 11 H 4.327654 4.007449 3.153943 1.081531 1.814314 12 C 2.559337 3.442855 3.902892 1.384007 2.147820 13 H 2.518792 3.153197 4.006054 2.152318 3.084748 14 H 2.565406 4.138198 4.816842 2.147898 2.487599 15 H 3.705580 3.838700 3.095186 2.359269 2.295318 16 H 1.811587 3.095261 3.838402 2.912704 3.242336 11 12 13 14 15 11 H 0.000000 12 C 2.152324 0.000000 13 H 2.502001 1.081522 0.000000 14 H 3.084694 1.081868 1.814202 0.000000 15 H 3.004398 2.913957 3.783210 3.244761 0.000000 16 H 3.782394 2.359215 3.004986 2.295799 2.110878 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 -0.386643 -1.410037 0.513877 2 6 0 -0.387129 1.409732 0.514313 3 6 0 -1.261449 0.696890 -0.290131 4 6 0 -1.261176 -0.697189 -0.290354 5 1 0 -0.259620 -2.474848 0.378648 6 1 0 -0.260670 2.474677 0.379863 7 1 0 -1.844095 1.220698 -1.049156 8 1 0 -1.843692 -1.220970 -1.049505 9 6 0 1.463959 -0.691700 -0.252259 10 1 0 1.986979 -1.242831 0.517905 11 1 0 1.308006 -1.251263 -1.164552 12 6 0 1.463509 0.692306 -0.253038 13 1 0 1.306798 1.250738 -1.165883 14 1 0 1.986563 1.244767 0.516143 15 1 0 -0.083421 -1.055930 1.491043 16 1 0 -0.083271 1.054948 1.491054 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4013130 3.8372780 2.4493439 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 143.9371390807 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Reaction of Butadiene with Ethylene\cyclohexene_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000054 0.005219 -0.000628 Ang= 0.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.113316576768 A.U. after 15 cycles NFock= 14 Conv=0.40D-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 -0.000573041 0.001642254 -0.005033384 2 6 -0.000563184 -0.001657618 -0.005033731 3 6 0.002233190 0.016300236 0.003139983 4 6 0.002169555 -0.016312984 0.003126323 5 1 -0.000660755 -0.000727276 0.000872324 6 1 -0.000650718 0.000732442 0.000861399 7 1 0.000275815 0.000134105 -0.000252554 8 1 0.000286297 -0.000132916 -0.000259824 9 6 -0.001130818 0.002982300 0.001335918 10 1 0.000000302 -0.000268851 0.000490542 11 1 -0.000600448 0.000296893 -0.000594565 12 6 -0.001130891 -0.002973205 0.001347058 13 1 -0.000613100 -0.000293765 -0.000595060 14 1 -0.000007370 0.000262431 0.000502372 15 1 0.000489127 0.000724961 0.000043998 16 1 0.000476038 -0.000709008 0.000049202 ------------------------------------------------------------------- Cartesian Forces: Max 0.016312984 RMS 0.003677912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014059186 RMS 0.001741967 Search for a saddle point. Step number 3 out of a maximum of 99 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 --- -0.10403 0.00044 0.00192 0.00966 0.01049 Eigenvalues --- 0.01753 0.01908 0.02259 0.02930 0.03113 Eigenvalues --- 0.03211 0.03389 0.03817 0.04131 0.04587 Eigenvalues --- 0.04679 0.05044 0.05160 0.05482 0.06730 Eigenvalues --- 0.06996 0.07608 0.09077 0.10692 0.10703 Eigenvalues --- 0.11146 0.13334 0.13898 0.25715 0.25810 Eigenvalues --- 0.25857 0.25892 0.26375 0.26869 0.26969 Eigenvalues --- 0.27537 0.27892 0.28100 0.41501 0.43805 Eigenvalues --- 0.44064 0.66822 Eigenvectors required to have negative eigenvalues: R7 R3 D43 D39 D6 1 -0.56616 -0.56598 0.18184 -0.18165 0.16929 D21 D5 D20 R14 R1 1 -0.16900 0.16109 -0.16078 0.15963 0.13087 RFO step: Lambda0=1.297860319D-05 Lambda=-8.69224410D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00989180 RMS(Int)= 0.00012351 Iteration 2 RMS(Cart)= 0.00010530 RMS(Int)= 0.00005725 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61831 -0.00445 0.00000 -0.01344 -0.01344 2.60487 R2 2.04252 0.00053 0.00000 0.00226 0.00226 2.04478 R3 4.02104 -0.00171 0.00000 -0.02379 -0.02379 3.99724 R4 2.04596 0.00042 0.00000 0.00606 0.00606 2.05202 R5 2.61828 -0.00445 0.00000 -0.01341 -0.01341 2.60487 R6 2.04246 0.00054 0.00000 0.00234 0.00234 2.04479 R7 4.02134 -0.00173 0.00000 -0.02430 -0.02430 3.99704 R8 2.04599 0.00042 0.00000 0.00605 0.00605 2.05204 R9 2.63443 0.01406 0.00000 0.02723 0.02723 2.66166 R10 2.06142 0.00009 0.00000 -0.00153 -0.00153 2.05989 R11 2.06143 0.00008 0.00000 -0.00154 -0.00154 2.05989 R12 2.04444 0.00048 0.00000 0.00232 0.00232 2.04676 R13 2.04380 0.00044 0.00000 0.00374 0.00374 2.04754 R14 2.61539 -0.00226 0.00000 -0.00632 -0.00632 2.60908 R15 2.04378 0.00045 0.00000 0.00378 0.00378 2.04756 R16 2.04443 0.00048 0.00000 0.00233 0.00233 2.04677 A1 2.10413 -0.00008 0.00000 0.00866 0.00844 2.11257 A2 1.73784 -0.00036 0.00000 0.00421 0.00413 1.74197 A3 2.13220 0.00000 0.00000 -0.00726 -0.00727 2.12494 A4 1.75720 0.00138 0.00000 0.02264 0.02249 1.77968 A5 1.98474 0.00003 0.00000 -0.00633 -0.00621 1.97852 A6 1.54177 -0.00085 0.00000 -0.01547 -0.01547 1.52629 A7 2.10428 -0.00007 0.00000 0.00853 0.00830 2.11259 A8 1.73754 -0.00036 0.00000 0.00459 0.00451 1.74205 A9 2.13210 0.00000 0.00000 -0.00718 -0.00718 2.12492 A10 1.75745 0.00137 0.00000 0.02237 0.02222 1.77967 A11 1.98478 0.00002 0.00000 -0.00646 -0.00634 1.97843 A12 1.54156 -0.00084 0.00000 -0.01511 -0.01510 1.52646 A13 2.11117 -0.00047 0.00000 -0.00217 -0.00213 2.10904 A14 2.08746 0.00007 0.00000 0.00779 0.00776 2.09522 A15 2.07165 0.00032 0.00000 -0.00673 -0.00675 2.06490 A16 2.11124 -0.00047 0.00000 -0.00220 -0.00217 2.10907 A17 2.08743 0.00007 0.00000 0.00781 0.00778 2.09521 A18 2.07163 0.00033 0.00000 -0.00674 -0.00676 2.06487 A19 1.56296 -0.00070 0.00000 0.00009 0.00006 1.56302 A20 1.57444 -0.00064 0.00000 -0.00205 -0.00206 1.57237 A21 1.91507 0.00142 0.00000 0.00326 0.00331 1.91837 A22 1.98956 0.00030 0.00000 0.00289 0.00289 1.99245 A23 2.10596 -0.00014 0.00000 0.00392 0.00390 2.10986 A24 2.11397 -0.00021 0.00000 -0.00717 -0.00716 2.10681 A25 1.91475 0.00143 0.00000 0.00365 0.00370 1.91845 A26 1.57506 -0.00065 0.00000 -0.00235 -0.00237 1.57269 A27 1.56272 -0.00071 0.00000 0.00009 0.00006 1.56277 A28 2.11398 -0.00022 0.00000 -0.00727 -0.00727 2.10671 A29 2.10609 -0.00014 0.00000 0.00387 0.00386 2.10995 A30 1.98939 0.00030 0.00000 0.00300 0.00301 1.99239 D1 -2.94121 -0.00011 0.00000 -0.02718 -0.02721 -2.96843 D2 0.02637 -0.00059 0.00000 -0.03541 -0.03546 -0.00908 D3 -1.04701 0.00129 0.00000 0.00657 0.00659 -1.04042 D4 1.92058 0.00081 0.00000 -0.00166 -0.00166 1.91892 D5 0.59512 0.00005 0.00000 -0.01085 -0.01084 0.58428 D6 -2.72048 -0.00043 0.00000 -0.01908 -0.01908 -2.73956 D7 3.04804 -0.00007 0.00000 0.00425 0.00420 3.05224 D8 -1.24560 0.00023 0.00000 0.00715 0.00710 -1.23850 D9 0.90803 0.00006 0.00000 -0.00076 -0.00080 0.90722 D10 -1.07421 0.00018 0.00000 0.02240 0.02249 -1.05172 D11 0.91533 0.00048 0.00000 0.02530 0.02540 0.94073 D12 3.06895 0.00031 0.00000 0.01739 0.01749 3.08645 D13 0.91247 0.00011 0.00000 0.01412 0.01408 0.92655 D14 2.90202 0.00041 0.00000 0.01702 0.01698 2.91900 D15 -1.22754 0.00024 0.00000 0.00912 0.00908 -1.21846 D16 2.94165 0.00011 0.00000 0.02673 0.02676 2.96841 D17 -0.02579 0.00058 0.00000 0.03478 0.03483 0.00903 D18 1.04728 -0.00129 0.00000 -0.00690 -0.00692 1.04036 D19 -1.92016 -0.00082 0.00000 0.00115 0.00114 -1.91902 D20 -0.59438 -0.00005 0.00000 0.00981 0.00979 -0.58458 D21 2.72136 0.00042 0.00000 0.01786 0.01786 2.73922 D22 -0.90981 -0.00006 0.00000 0.00269 0.00273 -0.90708 D23 1.24401 -0.00023 0.00000 -0.00537 -0.00533 1.23869 D24 -3.04980 0.00008 0.00000 -0.00235 -0.00230 -3.05211 D25 -3.07088 -0.00031 0.00000 -0.01536 -0.01546 -3.08634 D26 -0.91706 -0.00048 0.00000 -0.02342 -0.02352 -0.94058 D27 1.07231 -0.00017 0.00000 -0.02040 -0.02050 1.05181 D28 1.22560 -0.00024 0.00000 -0.00701 -0.00698 1.21862 D29 -2.90377 -0.00041 0.00000 -0.01507 -0.01504 -2.91880 D30 -0.91440 -0.00010 0.00000 -0.01205 -0.01201 -0.92641 D31 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D32 -2.96908 0.00050 0.00000 0.00674 0.00670 -2.96238 D33 2.96904 -0.00050 0.00000 -0.00656 -0.00651 2.96253 D34 -0.00009 0.00000 0.00000 0.00018 0.00018 0.00009 D35 0.00102 0.00000 0.00000 -0.00110 -0.00110 -0.00009 D36 -1.79319 -0.00007 0.00000 0.00301 0.00300 -1.79019 D37 1.77567 0.00001 0.00000 0.00339 0.00340 1.77907 D38 -1.77409 -0.00001 0.00000 -0.00535 -0.00536 -1.77946 D39 2.71488 -0.00007 0.00000 -0.00124 -0.00126 2.71363 D40 0.00057 0.00000 0.00000 -0.00086 -0.00086 -0.00030 D41 1.79465 0.00007 0.00000 -0.00504 -0.00504 1.78961 D42 0.00044 0.00000 0.00000 -0.00093 -0.00093 -0.00049 D43 -2.71388 0.00008 0.00000 -0.00055 -0.00054 -2.71442 Item Value Threshold Converged? Maximum Force 0.014059 0.000450 NO RMS Force 0.001742 0.000300 NO Maximum Displacement 0.033632 0.001800 NO RMS Displacement 0.009903 0.001200 NO Predicted change in Energy=-4.339600D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.859231 -0.647646 0.040386 2 6 0 -0.854448 2.174128 0.040979 3 6 0 -1.748013 1.469171 -0.736627 4 6 0 -1.750370 0.060683 -0.736937 5 1 0 -0.747869 -1.717946 -0.073130 6 1 0 -0.739462 3.244107 -0.072043 7 1 0 -2.346844 1.987282 -1.485734 8 1 0 -2.350873 -0.455067 -1.486338 9 6 0 0.963892 0.070042 -0.756750 10 1 0 1.503867 -0.487071 -0.001002 11 1 0 0.783723 -0.482759 -1.671052 12 6 0 0.966197 1.450705 -0.756350 13 1 0 0.788312 2.004544 -1.670485 14 1 0 1.507776 2.005660 -0.000157 15 1 0 -0.525614 -0.280060 1.006161 16 1 0 -0.522244 1.805082 1.006698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.821778 0.000000 3 C 2.423757 1.378439 0.000000 4 C 1.378437 2.423733 1.408490 0.000000 5 H 1.082049 3.895205 3.405618 2.146898 0.000000 6 H 3.895218 1.082058 2.146915 3.405614 4.962060 7 H 3.388935 2.143131 1.090045 2.151340 4.275615 8 H 2.143120 3.388901 2.151325 1.090047 2.482265 9 C 2.115249 2.893080 3.051622 2.714351 2.567950 10 H 2.368909 3.556036 3.865585 3.381079 2.567211 11 H 2.378130 3.560014 3.330596 2.754910 2.534722 12 C 2.893104 2.115141 2.714344 3.051602 3.666765 13 H 3.560279 2.378346 2.755297 3.330919 4.332243 14 H 3.555896 2.368581 3.380884 3.865398 4.354136 15 H 1.085883 2.657583 2.755246 2.157435 1.811569 16 H 2.657666 1.085895 2.157435 2.755264 3.691701 6 7 8 9 10 6 H 0.000000 7 H 2.482299 0.000000 8 H 4.275601 2.442353 0.000000 9 C 3.666732 3.894637 3.434487 0.000000 10 H 4.354223 4.811946 4.131133 1.083099 0.000000 11 H 4.332026 3.991978 3.140155 1.083512 1.818706 12 C 2.567846 3.434553 3.894586 1.380665 2.148166 13 H 2.534882 3.140642 3.992253 2.146634 3.083397 14 H 2.566904 4.131026 4.811765 2.148222 2.492734 15 H 3.691613 3.829786 3.094309 2.334321 2.275087 16 H 1.811535 3.094281 3.829801 2.885951 3.220954 11 12 13 14 15 11 H 0.000000 12 C 2.146686 0.000000 13 H 2.487307 1.083524 0.000000 14 H 3.083565 1.083103 1.818689 0.000000 15 H 2.987126 2.885739 3.756361 3.220538 0.000000 16 H 3.756342 2.334390 2.987416 2.274856 2.085144 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 -0.381035 -1.410860 0.509218 2 6 0 -0.380726 1.410918 0.509152 3 6 0 -1.258281 0.704361 -0.285058 4 6 0 -1.258405 -0.704128 -0.285038 5 1 0 -0.265850 -2.481009 0.398117 6 1 0 -0.265311 2.481051 0.398045 7 1 0 -1.843629 1.221346 -1.045513 8 1 0 -1.843784 -1.221007 -1.045544 9 6 0 1.455727 -0.690469 -0.253423 10 1 0 1.982166 -1.246547 0.512568 11 1 0 1.293788 -1.243771 -1.170828 12 6 0 1.455841 0.690196 -0.253346 13 1 0 1.294433 1.243536 -1.170835 14 1 0 1.982117 1.246187 0.512825 15 1 0 -0.066358 -1.042518 1.481043 16 1 0 -0.066296 1.042627 1.481089 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4002835 3.8715684 2.4578249 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 144.0815506847 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Reaction of Butadiene with Ethylene\cyclohexene_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000015 -0.001544 0.000146 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112873980790 A.U. after 14 cycles NFock= 13 Conv=0.92D-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 0.000918791 -0.000624408 0.000970038 2 6 0.000916177 0.000632033 0.000979486 3 6 -0.001085000 0.002194292 -0.000823928 4 6 -0.001095736 -0.002194650 -0.000824618 5 1 -0.000113080 0.000031030 0.000053842 6 1 -0.000114728 -0.000033384 0.000049520 7 1 -0.000037786 0.000034480 -0.000080667 8 1 -0.000042281 -0.000035425 -0.000077119 9 6 0.000397861 -0.000926339 -0.000014567 10 1 -0.000069461 0.000013499 -0.000055372 11 1 -0.000050752 0.000067256 0.000060594 12 6 0.000405588 0.000932433 -0.000026186 13 1 -0.000072534 -0.000061989 0.000071419 14 1 -0.000052113 -0.000023499 -0.000061680 15 1 0.000044548 -0.000073813 -0.000106186 16 1 0.000050506 0.000068485 -0.000114576 ------------------------------------------------------------------- Cartesian Forces: Max 0.002194650 RMS 0.000644259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002628937 RMS 0.000389053 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.10392 0.00044 0.00193 0.00965 0.00983 Eigenvalues --- 0.01752 0.01915 0.02258 0.02931 0.03092 Eigenvalues --- 0.03186 0.03390 0.03841 0.04131 0.04587 Eigenvalues --- 0.04661 0.05052 0.05163 0.05501 0.06730 Eigenvalues --- 0.06964 0.07612 0.09094 0.10687 0.10695 Eigenvalues --- 0.11140 0.13333 0.13923 0.25715 0.25810 Eigenvalues --- 0.25857 0.25892 0.26365 0.26959 0.26969 Eigenvalues --- 0.27586 0.27892 0.28100 0.41924 0.43806 Eigenvalues --- 0.44083 0.66032 Eigenvectors required to have negative eigenvalues: R7 R3 D43 D39 D6 1 -0.56493 -0.56475 0.18174 -0.18137 0.17026 D21 D5 R14 D20 R5 1 -0.16987 0.16179 0.16140 -0.16138 0.13298 RFO step: Lambda0=4.474928225D-08 Lambda=-3.39867465D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00302325 RMS(Int)= 0.00000699 Iteration 2 RMS(Cart)= 0.00000802 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60487 0.00145 0.00000 0.00384 0.00384 2.60871 R2 2.04478 -0.00005 0.00000 -0.00040 -0.00040 2.04437 R3 3.99724 0.00034 0.00000 -0.00192 -0.00192 3.99532 R4 2.05202 -0.00011 0.00000 -0.00041 -0.00041 2.05161 R5 2.60487 0.00145 0.00000 0.00361 0.00361 2.60848 R6 2.04479 -0.00005 0.00000 -0.00051 -0.00051 2.04428 R7 3.99704 0.00034 0.00000 0.00117 0.00117 3.99821 R8 2.05204 -0.00011 0.00000 -0.00054 -0.00054 2.05150 R9 2.66166 0.00263 0.00000 0.00495 0.00495 2.66661 R10 2.05989 0.00009 0.00000 -0.00083 -0.00083 2.05906 R11 2.05989 0.00009 0.00000 -0.00087 -0.00087 2.05902 R12 2.04676 -0.00008 0.00000 -0.00074 -0.00074 2.04602 R13 2.04754 -0.00008 0.00000 -0.00024 -0.00024 2.04730 R14 2.60908 0.00111 0.00000 0.00307 0.00307 2.61215 R15 2.04756 -0.00008 0.00000 -0.00038 -0.00038 2.04718 R16 2.04677 -0.00008 0.00000 -0.00088 -0.00088 2.04589 A1 2.11257 -0.00016 0.00000 -0.00075 -0.00076 2.11181 A2 1.74197 0.00012 0.00000 0.00138 0.00138 1.74335 A3 2.12494 0.00014 0.00000 -0.00049 -0.00049 2.12445 A4 1.77968 0.00014 0.00000 0.00366 0.00366 1.78334 A5 1.97852 0.00000 0.00000 -0.00042 -0.00043 1.97810 A6 1.52629 -0.00019 0.00000 -0.00083 -0.00083 1.52547 A7 2.11259 -0.00016 0.00000 -0.00064 -0.00064 2.11194 A8 1.74205 0.00012 0.00000 0.00130 0.00131 1.74336 A9 2.12492 0.00014 0.00000 -0.00035 -0.00035 2.12457 A10 1.77967 0.00013 0.00000 0.00332 0.00332 1.78299 A11 1.97843 0.00000 0.00000 -0.00018 -0.00018 1.97825 A12 1.52646 -0.00019 0.00000 -0.00171 -0.00171 1.52475 A13 2.10904 -0.00027 0.00000 -0.00275 -0.00275 2.10628 A14 2.09522 0.00014 0.00000 0.00179 0.00178 2.09701 A15 2.06490 0.00011 0.00000 0.00096 0.00096 2.06586 A16 2.10907 -0.00028 0.00000 -0.00286 -0.00286 2.10621 A17 2.09521 0.00014 0.00000 0.00181 0.00181 2.09702 A18 2.06487 0.00011 0.00000 0.00102 0.00102 2.06589 A19 1.56302 -0.00009 0.00000 0.00166 0.00167 1.56468 A20 1.57237 -0.00012 0.00000 0.00018 0.00018 1.57255 A21 1.91837 0.00021 0.00000 -0.00088 -0.00088 1.91749 A22 1.99245 0.00001 0.00000 0.00112 0.00112 1.99357 A23 2.10986 -0.00005 0.00000 0.00080 0.00080 2.11067 A24 2.10681 0.00003 0.00000 -0.00218 -0.00218 2.10463 A25 1.91845 0.00020 0.00000 -0.00088 -0.00088 1.91757 A26 1.57269 -0.00012 0.00000 -0.00098 -0.00098 1.57171 A27 1.56277 -0.00008 0.00000 0.00154 0.00154 1.56431 A28 2.10671 0.00004 0.00000 -0.00191 -0.00191 2.10480 A29 2.10995 -0.00006 0.00000 0.00089 0.00089 2.11084 A30 1.99239 0.00001 0.00000 0.00129 0.00129 1.99368 D1 -2.96843 0.00002 0.00000 -0.00726 -0.00726 -2.97568 D2 -0.00908 -0.00007 0.00000 -0.00732 -0.00732 -0.01640 D3 -1.04042 0.00021 0.00000 -0.00207 -0.00207 -1.04249 D4 1.91892 0.00012 0.00000 -0.00213 -0.00213 1.91679 D5 0.58428 0.00009 0.00000 -0.00229 -0.00229 0.58199 D6 -2.73956 -0.00001 0.00000 -0.00235 -0.00235 -2.74191 D7 3.05224 0.00010 0.00000 0.00610 0.00610 3.05834 D8 -1.23850 0.00011 0.00000 0.00722 0.00722 -1.23128 D9 0.90722 0.00015 0.00000 0.00472 0.00472 0.91194 D10 -1.05172 0.00002 0.00000 0.00712 0.00712 -1.04460 D11 0.94073 0.00003 0.00000 0.00824 0.00824 0.94897 D12 3.08645 0.00007 0.00000 0.00573 0.00574 3.09218 D13 0.92655 -0.00001 0.00000 0.00667 0.00667 0.93322 D14 2.91900 0.00000 0.00000 0.00779 0.00779 2.92679 D15 -1.21846 0.00004 0.00000 0.00528 0.00528 -1.21318 D16 2.96841 -0.00002 0.00000 0.00593 0.00593 2.97434 D17 0.00903 0.00007 0.00000 0.00584 0.00584 0.01487 D18 1.04036 -0.00021 0.00000 0.00116 0.00116 1.04152 D19 -1.91902 -0.00011 0.00000 0.00107 0.00107 -1.91795 D20 -0.58458 -0.00008 0.00000 0.00245 0.00245 -0.58213 D21 2.73922 0.00001 0.00000 0.00236 0.00236 2.74158 D22 -0.90708 -0.00015 0.00000 -0.00118 -0.00118 -0.90825 D23 1.23869 -0.00011 0.00000 -0.00389 -0.00389 1.23480 D24 -3.05211 -0.00009 0.00000 -0.00260 -0.00260 -3.05470 D25 -3.08634 -0.00007 0.00000 -0.00217 -0.00217 -3.08852 D26 -0.94058 -0.00003 0.00000 -0.00488 -0.00488 -0.94546 D27 1.05181 -0.00002 0.00000 -0.00359 -0.00359 1.04822 D28 1.21862 -0.00004 0.00000 -0.00176 -0.00176 1.21686 D29 -2.91880 0.00000 0.00000 -0.00447 -0.00447 -2.92327 D30 -0.92641 0.00002 0.00000 -0.00318 -0.00318 -0.92959 D31 0.00005 0.00000 0.00000 -0.00043 -0.00043 -0.00038 D32 -2.96238 0.00009 0.00000 -0.00046 -0.00046 -2.96285 D33 2.96253 -0.00009 0.00000 -0.00025 -0.00025 2.96228 D34 0.00009 0.00000 0.00000 -0.00028 -0.00028 -0.00019 D35 -0.00009 0.00000 0.00000 -0.00204 -0.00204 -0.00213 D36 -1.79019 0.00000 0.00000 0.00077 0.00077 -1.78943 D37 1.77907 0.00000 0.00000 -0.00026 -0.00026 1.77881 D38 -1.77946 0.00000 0.00000 -0.00395 -0.00394 -1.78340 D39 2.71363 0.00000 0.00000 -0.00114 -0.00114 2.71249 D40 -0.00030 0.00001 0.00000 -0.00217 -0.00217 -0.00246 D41 1.78961 0.00001 0.00000 -0.00351 -0.00351 1.78610 D42 -0.00049 0.00001 0.00000 -0.00070 -0.00071 -0.00120 D43 -2.71442 0.00002 0.00000 -0.00174 -0.00174 -2.71615 Item Value Threshold Converged? Maximum Force 0.002629 0.000450 NO RMS Force 0.000389 0.000300 NO Maximum Displacement 0.013747 0.001800 NO RMS Displacement 0.003024 0.001200 NO Predicted change in Energy=-1.698604D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.857847 -0.646251 0.041247 2 6 0 -0.854301 2.173506 0.041344 3 6 0 -1.749588 1.470385 -0.739326 4 6 0 -1.751570 0.059279 -0.739256 5 1 0 -0.749216 -1.717277 -0.065856 6 1 0 -0.741702 3.243988 -0.066623 7 1 0 -2.347385 1.988848 -1.488376 8 1 0 -2.350944 -0.457599 -1.488115 9 6 0 0.964592 0.068913 -0.757027 10 1 0 1.505987 -0.489791 -0.004038 11 1 0 0.781549 -0.480825 -1.672453 12 6 0 0.967783 1.451199 -0.755349 13 1 0 0.788410 2.004120 -1.669510 14 1 0 1.509800 2.005694 0.000203 15 1 0 -0.524443 -0.274424 1.005226 16 1 0 -0.522326 1.801092 1.005525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.819759 0.000000 3 C 2.425828 1.380350 0.000000 4 C 1.380470 2.425775 1.411108 0.000000 5 H 1.081836 3.893678 3.408151 2.148100 0.000000 6 H 3.893466 1.081789 2.148030 3.408026 4.961270 7 H 3.391492 2.145564 1.089606 2.153930 4.279378 8 H 2.145665 3.391446 2.153935 1.089588 2.484984 9 C 2.114233 2.893973 3.054703 2.716237 2.570083 10 H 2.369439 3.558956 3.870621 3.384331 2.568361 11 H 2.377342 3.557890 3.329355 2.753046 2.540317 12 C 2.892539 2.115759 2.717486 3.054927 3.669158 13 H 3.558275 2.377859 2.755277 3.331558 4.334143 14 H 3.555313 2.370406 3.384829 3.869349 4.355230 15 H 1.085665 2.651459 2.754778 2.158800 1.810956 16 H 2.651772 1.085607 2.158713 2.754853 3.684869 6 7 8 9 10 6 H 0.000000 7 H 2.484950 0.000000 8 H 4.279258 2.446450 0.000000 9 C 3.670040 3.897463 3.435765 0.000000 10 H 4.358569 4.816159 4.132727 1.082705 0.000000 11 H 4.332807 3.990414 3.137998 1.083384 1.818928 12 C 2.571142 3.437548 3.898000 1.382291 2.149784 13 H 2.539244 3.141060 3.993559 2.146787 3.083554 14 H 2.570427 4.134493 4.815418 2.149831 2.495492 15 H 3.684466 3.829304 3.096193 2.332518 2.277639 16 H 1.810959 3.096068 3.829331 2.884087 3.222020 11 12 13 14 15 11 H 0.000000 12 C 2.146737 0.000000 13 H 2.484957 1.083323 0.000000 14 H 3.083976 1.082638 1.818886 0.000000 15 H 2.986332 2.881690 3.750942 3.216699 0.000000 16 H 3.752173 2.333136 2.985810 2.276416 2.075518 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 -0.374528 -1.410662 0.510993 2 6 0 -0.384883 1.409077 0.510101 3 6 0 -1.262585 0.701324 -0.286196 4 6 0 -1.257613 -0.709775 -0.285635 5 1 0 -0.258720 -2.481170 0.406250 6 1 0 -0.275648 2.480071 0.403765 7 1 0 -1.849436 1.216617 -1.046012 8 1 0 -1.840940 -1.229818 -1.044902 9 6 0 1.458352 -0.686742 -0.254824 10 1 0 1.988938 -1.242552 0.507937 11 1 0 1.294426 -1.237637 -1.173172 12 6 0 1.454699 0.695544 -0.253605 13 1 0 1.288984 1.247312 -1.171035 14 1 0 1.980374 1.252923 0.511314 15 1 0 -0.060257 -1.036921 1.480642 16 1 0 -0.068377 1.038581 1.480204 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3982879 3.8650664 2.4560680 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 144.0404608623 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Reaction of Butadiene with Ethylene\cyclohexene_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000079 -0.000339 -0.001682 Ang= 0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112862637262 A.U. after 11 cycles NFock= 10 Conv=0.53D-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 -0.000343326 0.000403016 -0.000283773 2 6 -0.000280901 -0.000386960 -0.000283354 3 6 0.000430855 0.000179513 0.000295445 4 6 0.000444799 -0.000204778 0.000338934 5 1 0.000048304 0.000039569 -0.000131122 6 1 0.000033590 -0.000022858 -0.000114256 7 1 -0.000014214 0.000006691 0.000041511 8 1 -0.000020426 -0.000010792 0.000049794 9 6 -0.000128895 0.000431121 -0.000006407 10 1 -0.000021775 0.000027195 0.000027933 11 1 0.000055869 -0.000034518 0.000025154 12 6 -0.000171150 -0.000431227 -0.000006214 13 1 0.000001983 0.000043432 0.000034913 14 1 0.000022861 -0.000029152 0.000015166 15 1 -0.000040278 -0.000032392 -0.000001782 16 1 -0.000017294 0.000022141 -0.000001941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444799 RMS 0.000193825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000664916 RMS 0.000114999 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.10381 -0.00030 0.00192 0.00855 0.00967 Eigenvalues --- 0.01752 0.01930 0.02261 0.02931 0.03088 Eigenvalues --- 0.03248 0.03391 0.03842 0.04131 0.04586 Eigenvalues --- 0.04701 0.05054 0.05164 0.05511 0.06731 Eigenvalues --- 0.06973 0.07613 0.09101 0.10672 0.10694 Eigenvalues --- 0.11143 0.13333 0.13897 0.25715 0.25810 Eigenvalues --- 0.25858 0.25892 0.26366 0.26969 0.27039 Eigenvalues --- 0.27612 0.27892 0.28100 0.42760 0.43808 Eigenvalues --- 0.44168 0.66776 Eigenvectors required to have negative eigenvalues: R7 R3 D43 D39 D6 1 -0.56569 -0.56406 0.18243 -0.18068 0.17162 D21 D5 D20 R14 R5 1 -0.17116 0.16305 -0.16261 0.15983 0.13152 RFO step: Lambda0=2.525987399D-08 Lambda=-3.04843319D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07702756 RMS(Int)= 0.00328235 Iteration 2 RMS(Cart)= 0.00385281 RMS(Int)= 0.00098891 Iteration 3 RMS(Cart)= 0.00000499 RMS(Int)= 0.00098890 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00098890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60871 -0.00066 0.00000 0.00102 0.00141 2.61012 R2 2.04437 -0.00002 0.00000 -0.00287 -0.00287 2.04150 R3 3.99532 -0.00013 0.00000 0.10848 0.10825 4.10357 R4 2.05161 -0.00003 0.00000 -0.00405 -0.00405 2.04756 R5 2.60848 -0.00062 0.00000 0.01589 0.01614 2.62462 R6 2.04428 -0.00001 0.00000 0.00281 0.00281 2.04709 R7 3.99821 -0.00017 0.00000 -0.08865 -0.08883 3.90937 R8 2.05150 -0.00001 0.00000 0.00231 0.00231 2.05381 R9 2.66661 -0.00012 0.00000 -0.00701 -0.00640 2.66021 R10 2.05906 -0.00002 0.00000 0.00039 0.00039 2.05945 R11 2.05902 -0.00002 0.00000 0.00258 0.00258 2.06161 R12 2.04602 -0.00001 0.00000 -0.00310 -0.00310 2.04292 R13 2.04730 -0.00001 0.00000 -0.00528 -0.00528 2.04202 R14 2.61215 -0.00050 0.00000 0.00576 0.00514 2.61730 R15 2.04718 -0.00001 0.00000 0.00249 0.00249 2.04967 R16 2.04589 0.00001 0.00000 0.00458 0.00458 2.05047 A1 2.11181 -0.00001 0.00000 0.00197 0.00193 2.11374 A2 1.74335 0.00003 0.00000 0.00198 -0.00019 1.74316 A3 2.12445 0.00000 0.00000 0.00745 0.00741 2.13185 A4 1.78334 -0.00007 0.00000 -0.01313 -0.01159 1.77175 A5 1.97810 0.00002 0.00000 0.00591 0.00537 1.98347 A6 1.52547 0.00002 0.00000 -0.02877 -0.02854 1.49693 A7 2.11194 -0.00001 0.00000 -0.00869 -0.00856 2.10339 A8 1.74336 0.00002 0.00000 -0.00125 -0.00260 1.74075 A9 2.12457 0.00000 0.00000 -0.00046 -0.00063 2.12393 A10 1.78299 -0.00006 0.00000 0.00752 0.00883 1.79182 A11 1.97825 0.00002 0.00000 -0.00311 -0.00345 1.97480 A12 1.52475 0.00001 0.00000 0.02705 0.02675 1.55150 A13 2.10628 0.00000 0.00000 0.00629 0.00615 2.11243 A14 2.09701 -0.00001 0.00000 -0.00672 -0.00660 2.09041 A15 2.06586 0.00001 0.00000 -0.00098 -0.00109 2.06477 A16 2.10621 0.00000 0.00000 0.01104 0.01113 2.11734 A17 2.09702 -0.00001 0.00000 -0.00689 -0.00696 2.09006 A18 2.06589 0.00001 0.00000 -0.00321 -0.00336 2.06254 A19 1.56468 0.00001 0.00000 -0.02108 -0.01902 1.54566 A20 1.57255 0.00002 0.00000 -0.02813 -0.02618 1.54637 A21 1.91749 -0.00003 0.00000 0.00735 0.00276 1.92025 A22 1.99357 -0.00001 0.00000 0.00502 0.00427 1.99783 A23 2.11067 -0.00001 0.00000 -0.00132 -0.00143 2.10924 A24 2.10463 0.00002 0.00000 0.01282 0.01313 2.11776 A25 1.91757 -0.00002 0.00000 0.00037 -0.00432 1.91325 A26 1.57171 0.00000 0.00000 0.03350 0.03550 1.60721 A27 1.56431 0.00001 0.00000 0.00457 0.00645 1.57075 A28 2.10480 0.00002 0.00000 0.00038 0.00044 2.10524 A29 2.11084 -0.00001 0.00000 -0.01331 -0.01312 2.09772 A30 1.99368 -0.00001 0.00000 -0.00224 -0.00284 1.99084 D1 -2.97568 0.00006 0.00000 0.05697 0.05809 -2.91760 D2 -0.01640 0.00007 0.00000 0.06270 0.06300 0.04660 D3 -1.04249 -0.00001 0.00000 0.04294 0.04441 -0.99808 D4 1.91679 -0.00001 0.00000 0.04867 0.04932 1.96611 D5 0.58199 0.00003 0.00000 0.01138 0.01165 0.59364 D6 -2.74191 0.00003 0.00000 0.01712 0.01656 -2.72535 D7 3.05834 -0.00001 0.00000 -0.15778 -0.15757 2.90077 D8 -1.23128 -0.00002 0.00000 -0.15257 -0.15235 -1.38363 D9 0.91194 0.00000 0.00000 -0.14901 -0.14860 0.76334 D10 -1.04460 -0.00004 0.00000 -0.15964 -0.15970 -1.20430 D11 0.94897 -0.00005 0.00000 -0.15444 -0.15448 0.79449 D12 3.09218 -0.00003 0.00000 -0.15087 -0.15073 2.94145 D13 0.93322 -0.00001 0.00000 -0.16036 -0.16029 0.77293 D14 2.92679 -0.00002 0.00000 -0.15516 -0.15507 2.77172 D15 -1.21318 0.00000 0.00000 -0.15159 -0.15132 -1.36450 D16 2.97434 -0.00005 0.00000 0.02824 0.02732 3.00167 D17 0.01487 -0.00005 0.00000 0.03738 0.03711 0.05198 D18 1.04152 0.00001 0.00000 0.02342 0.02178 1.06330 D19 -1.91795 0.00001 0.00000 0.03256 0.03157 -1.88638 D20 -0.58213 -0.00001 0.00000 -0.00800 -0.00840 -0.59053 D21 2.74158 -0.00002 0.00000 0.00115 0.00138 2.74297 D22 -0.90825 0.00000 0.00000 -0.12449 -0.12445 -1.03271 D23 1.23480 0.00002 0.00000 -0.10958 -0.10941 1.12539 D24 -3.05470 0.00002 0.00000 -0.11205 -0.11196 3.11652 D25 -3.08852 0.00003 0.00000 -0.11730 -0.11735 3.07731 D26 -0.94546 0.00005 0.00000 -0.10239 -0.10231 -1.04778 D27 1.04822 0.00004 0.00000 -0.10486 -0.10486 0.94336 D28 1.21686 0.00000 0.00000 -0.12025 -0.12037 1.09649 D29 -2.92327 0.00002 0.00000 -0.10534 -0.10534 -3.02861 D30 -0.92959 0.00002 0.00000 -0.10781 -0.10788 -1.03747 D31 -0.00038 0.00000 0.00000 0.02934 0.02906 0.02868 D32 -2.96285 0.00000 0.00000 0.02412 0.02463 -2.93822 D33 2.96228 0.00000 0.00000 0.01975 0.01883 2.98111 D34 -0.00019 0.00000 0.00000 0.01453 0.01440 0.01421 D35 -0.00213 0.00001 0.00000 0.15852 0.15867 0.15654 D36 -1.78943 0.00001 0.00000 0.11571 0.11637 -1.67306 D37 1.77881 0.00000 0.00000 0.15795 0.15741 1.93621 D38 -1.78340 0.00002 0.00000 0.18084 0.18154 -1.60186 D39 2.71249 0.00002 0.00000 0.13803 0.13923 2.85172 D40 -0.00246 0.00001 0.00000 0.18026 0.18028 0.17781 D41 1.78610 0.00001 0.00000 0.13440 0.13390 1.92000 D42 -0.00120 0.00002 0.00000 0.09159 0.09160 0.09040 D43 -2.71615 0.00001 0.00000 0.13382 0.13264 -2.58351 Item Value Threshold Converged? Maximum Force 0.000665 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.264085 0.001800 NO RMS Displacement 0.076868 0.001200 NO Predicted change in Energy=-1.007171D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.898743 -0.683452 0.014817 2 6 0 -0.811482 2.156682 0.060468 3 6 0 -1.740309 1.476884 -0.716811 4 6 0 -1.768792 0.069817 -0.748963 5 1 0 -0.778189 -1.743002 -0.158105 6 1 0 -0.710368 3.232351 -0.018263 7 1 0 -2.338476 2.022613 -1.446243 8 1 0 -2.378582 -0.415745 -1.512225 9 6 0 0.997034 0.091911 -0.706521 10 1 0 1.480600 -0.382971 0.135710 11 1 0 0.893565 -0.539283 -1.577475 12 6 0 0.937886 1.472080 -0.806000 13 1 0 0.702529 1.948248 -1.751681 14 1 0 1.515908 2.093174 -0.129617 15 1 0 -0.565652 -0.362388 0.994609 16 1 0 -0.468129 1.763937 1.013916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.841841 0.000000 3 C 2.431165 1.388888 0.000000 4 C 1.381217 2.434467 1.407722 0.000000 5 H 1.080316 3.905947 3.406683 2.148655 0.000000 6 H 3.920470 1.083275 2.151839 3.414060 4.977779 7 H 3.395632 2.149387 1.089814 2.150384 4.274769 8 H 2.143234 3.398022 2.149911 1.090955 2.481231 9 C 2.171516 2.849962 3.067785 2.766240 2.611337 10 H 2.401286 3.421862 3.815771 3.397972 2.652949 11 H 2.401780 3.585843 3.426800 2.854046 2.501661 12 C 2.948434 2.068752 2.679684 3.048885 3.701545 13 H 3.551117 2.370561 2.694550 3.262112 4.284546 14 H 3.682533 2.336003 3.365645 3.907278 4.469892 15 H 1.083524 2.697919 2.773391 2.162034 1.811082 16 H 2.678308 1.086831 2.167085 2.769387 3.710578 6 7 8 9 10 6 H 0.000000 7 H 2.480590 0.000000 8 H 4.280591 2.439580 0.000000 9 C 3.640231 3.924338 3.507372 0.000000 10 H 4.230201 4.782756 4.196433 1.081065 0.000000 11 H 4.385084 4.126332 3.275128 1.080589 1.817704 12 C 2.536892 3.383422 3.880928 1.385014 2.150017 13 H 2.578747 3.057211 3.890893 2.150600 3.098745 14 H 2.503284 4.073667 4.834598 2.146416 2.490570 15 H 3.737512 3.845633 3.094153 2.354192 2.219297 16 H 1.811163 3.101208 3.844767 2.811099 3.029523 11 12 13 14 15 11 H 0.000000 12 C 2.154697 0.000000 13 H 2.500929 1.084638 0.000000 14 H 3.068131 1.085063 1.820352 0.000000 15 H 2.962469 2.977935 3.806499 3.409774 0.000000 16 H 3.724827 2.318222 3.008810 2.313540 2.128648 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 -0.713976 -1.330403 0.473919 2 6 0 -0.038337 1.429197 0.538539 3 6 0 -1.073697 0.959501 -0.259225 4 6 0 -1.393823 -0.410716 -0.300511 5 1 0 -0.813405 -2.391429 0.296658 6 1 0 0.285901 2.460414 0.468214 7 1 0 -1.531501 1.619507 -0.995772 8 1 0 -2.077021 -0.756896 -1.077418 9 6 0 1.314747 -0.965106 -0.208961 10 1 0 1.673129 -1.532217 0.638770 11 1 0 1.098382 -1.558901 -1.085469 12 6 0 1.546027 0.397356 -0.301000 13 1 0 1.432566 0.914281 -1.247760 14 1 0 2.227984 0.882911 0.389312 15 1 0 -0.339635 -1.088003 1.461408 16 1 0 0.197955 0.971360 1.495489 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3840108 3.8473379 2.4413582 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 143.8696698941 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Reaction of Butadiene with Ethylene\cyclohexene_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994167 -0.005413 -0.000066 0.107714 Ang= -12.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.113654773217 A.U. after 15 cycles NFock= 14 Conv=0.86D-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 0.000715799 0.003567265 -0.002738440 2 6 -0.003333573 -0.003989738 -0.003028548 3 6 0.003422646 0.004145661 0.003595298 4 6 0.002508618 -0.003223477 0.001247858 5 1 -0.000720271 -0.000362728 0.000476579 6 1 0.000246629 -0.000566625 -0.000426833 7 1 -0.000086737 0.000098836 0.000437399 8 1 0.000297987 0.000122020 -0.000051822 9 6 -0.002712473 0.001931075 0.000689250 10 1 0.001871094 0.000021841 -0.000714381 11 1 -0.001990010 0.000055122 0.000073069 12 6 0.000221730 -0.002061383 0.001151849 13 1 0.001726267 -0.000628248 -0.000498065 14 1 -0.001324880 0.000290395 0.000321354 15 1 0.000195790 0.000493764 -0.000321648 16 1 -0.001038615 0.000106221 -0.000212919 ------------------------------------------------------------------- Cartesian Forces: Max 0.004145661 RMS 0.001773757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006336939 RMS 0.000984878 Search for a saddle point. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.10376 0.00083 0.00292 0.00876 0.00967 Eigenvalues --- 0.01768 0.01930 0.02295 0.02937 0.03087 Eigenvalues --- 0.03247 0.03391 0.03842 0.04135 0.04603 Eigenvalues --- 0.04701 0.05050 0.05164 0.05510 0.06730 Eigenvalues --- 0.06973 0.07614 0.09098 0.10671 0.10690 Eigenvalues --- 0.11099 0.13327 0.13833 0.25715 0.25810 Eigenvalues --- 0.25857 0.25892 0.26364 0.26968 0.27043 Eigenvalues --- 0.27613 0.27892 0.28100 0.42927 0.43806 Eigenvalues --- 0.44194 0.66745 Eigenvectors required to have negative eigenvalues: R7 R3 D43 D39 D6 1 0.56535 0.56377 -0.18296 0.18032 -0.17318 D21 D5 D20 R14 R1 1 0.16975 -0.16485 0.16142 -0.16021 -0.13488 RFO step: Lambda0=2.155890218D-08 Lambda=-1.20001565D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04273613 RMS(Int)= 0.00107076 Iteration 2 RMS(Cart)= 0.00113134 RMS(Int)= 0.00033057 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00033057 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61012 -0.00391 0.00000 -0.00268 -0.00258 2.60755 R2 2.04150 0.00020 0.00000 0.00457 0.00457 2.04607 R3 4.10357 -0.00263 0.00000 -0.12013 -0.12007 3.98350 R4 2.04756 -0.00008 0.00000 0.00445 0.00445 2.05201 R5 2.62462 -0.00634 0.00000 -0.02045 -0.02038 2.60424 R6 2.04709 -0.00051 0.00000 -0.00368 -0.00368 2.04341 R7 3.90937 -0.00027 0.00000 0.10234 0.10217 4.01154 R8 2.05381 -0.00055 0.00000 -0.00333 -0.00333 2.05049 R9 2.66021 0.00045 0.00000 0.00624 0.00641 2.66662 R10 2.05945 -0.00020 0.00000 -0.00023 -0.00023 2.05922 R11 2.06161 -0.00018 0.00000 -0.00227 -0.00227 2.05934 R12 2.04292 0.00027 0.00000 0.00440 0.00440 2.04732 R13 2.04202 0.00010 0.00000 0.00615 0.00615 2.04816 R14 2.61730 -0.00310 0.00000 -0.00662 -0.00679 2.61051 R15 2.04967 -0.00022 0.00000 -0.00335 -0.00335 2.04632 R16 2.05047 -0.00034 0.00000 -0.00533 -0.00533 2.04514 A1 2.11374 -0.00029 0.00000 -0.00703 -0.00743 2.10632 A2 1.74316 0.00034 0.00000 0.01313 0.01263 1.75578 A3 2.13185 0.00002 0.00000 -0.00437 -0.00475 2.12710 A4 1.77175 0.00026 0.00000 0.01142 0.01181 1.78356 A5 1.98347 0.00014 0.00000 -0.00559 -0.00609 1.97738 A6 1.49693 -0.00024 0.00000 0.02434 0.02446 1.52139 A7 2.10339 -0.00034 0.00000 0.01147 0.01117 2.11456 A8 1.74075 0.00056 0.00000 -0.00905 -0.00921 1.73154 A9 2.12393 -0.00003 0.00000 0.00162 0.00133 2.12526 A10 1.79182 -0.00047 0.00000 -0.01141 -0.01091 1.78092 A11 1.97480 0.00021 0.00000 0.00467 0.00430 1.97910 A12 1.55150 0.00027 0.00000 -0.02251 -0.02281 1.52869 A13 2.11243 -0.00025 0.00000 -0.00805 -0.00771 2.10472 A14 2.09041 -0.00001 0.00000 0.00806 0.00794 2.09834 A15 2.06477 0.00026 0.00000 0.00098 0.00073 2.06550 A16 2.11734 -0.00038 0.00000 -0.00864 -0.00825 2.10909 A17 2.09006 0.00016 0.00000 0.00578 0.00555 2.09561 A18 2.06254 0.00025 0.00000 0.00269 0.00250 2.06503 A19 1.54566 0.00043 0.00000 0.02692 0.02746 1.57311 A20 1.54637 -0.00038 0.00000 0.01373 0.01424 1.56061 A21 1.92025 0.00006 0.00000 0.00536 0.00427 1.92453 A22 1.99783 0.00013 0.00000 -0.00324 -0.00381 1.99402 A23 2.10924 -0.00027 0.00000 -0.00211 -0.00257 2.10666 A24 2.11776 0.00011 0.00000 -0.01111 -0.01117 2.10659 A25 1.91325 -0.00059 0.00000 -0.00321 -0.00456 1.90869 A26 1.60721 0.00064 0.00000 -0.02278 -0.02217 1.58504 A27 1.57075 0.00010 0.00000 -0.01680 -0.01615 1.55460 A28 2.10524 -0.00029 0.00000 -0.00010 -0.00024 2.10501 A29 2.09772 0.00029 0.00000 0.01627 0.01605 2.11377 A30 1.99084 -0.00004 0.00000 0.00252 0.00198 1.99282 D1 -2.91760 -0.00075 0.00000 -0.05971 -0.05931 -2.97691 D2 0.04660 -0.00059 0.00000 -0.06052 -0.06041 -0.01381 D3 -0.99808 -0.00030 0.00000 -0.03918 -0.03887 -1.03695 D4 1.96611 -0.00015 0.00000 -0.03999 -0.03996 1.92615 D5 0.59364 -0.00037 0.00000 -0.00259 -0.00257 0.59107 D6 -2.72535 -0.00021 0.00000 -0.00340 -0.00366 -2.72901 D7 2.90077 0.00011 0.00000 0.08636 0.08656 2.98733 D8 -1.38363 0.00024 0.00000 0.08156 0.08180 -1.30183 D9 0.76334 0.00021 0.00000 0.07637 0.07664 0.83998 D10 -1.20430 0.00002 0.00000 0.08765 0.08764 -1.11666 D11 0.79449 0.00015 0.00000 0.08284 0.08287 0.87736 D12 2.94145 0.00012 0.00000 0.07766 0.07772 3.01917 D13 0.77293 0.00012 0.00000 0.08665 0.08663 0.85956 D14 2.77172 0.00025 0.00000 0.08184 0.08186 2.85358 D15 -1.36450 0.00022 0.00000 0.07665 0.07671 -1.28779 D16 3.00167 -0.00025 0.00000 -0.03461 -0.03498 2.96669 D17 0.05198 -0.00030 0.00000 -0.04078 -0.04097 0.01101 D18 1.06330 0.00007 0.00000 -0.01896 -0.01958 1.04372 D19 -1.88638 0.00003 0.00000 -0.02513 -0.02558 -1.91196 D20 -0.59053 -0.00060 0.00000 0.01334 0.01318 -0.57735 D21 2.74297 -0.00065 0.00000 0.00717 0.00719 2.75015 D22 -1.03271 -0.00023 0.00000 0.05628 0.05608 -0.97662 D23 1.12539 -0.00042 0.00000 0.04496 0.04486 1.17025 D24 3.11652 -0.00045 0.00000 0.04643 0.04639 -3.12027 D25 3.07731 0.00009 0.00000 0.05149 0.05136 3.12867 D26 -1.04778 -0.00011 0.00000 0.04016 0.04014 -1.00764 D27 0.94336 -0.00013 0.00000 0.04164 0.04167 0.98503 D28 1.09649 -0.00016 0.00000 0.05288 0.05276 1.14924 D29 -3.02861 -0.00035 0.00000 0.04156 0.04154 -2.98707 D30 -1.03747 -0.00038 0.00000 0.04303 0.04307 -0.99440 D31 0.02868 -0.00008 0.00000 -0.01669 -0.01696 0.01172 D32 -2.93822 -0.00023 0.00000 -0.01622 -0.01621 -2.95443 D33 2.98111 -0.00007 0.00000 -0.00983 -0.01027 2.97084 D34 0.01421 -0.00022 0.00000 -0.00936 -0.00953 0.00468 D35 0.15654 -0.00044 0.00000 -0.07711 -0.07693 0.07961 D36 -1.67306 -0.00069 0.00000 -0.04572 -0.04549 -1.71855 D37 1.93621 -0.00058 0.00000 -0.09242 -0.09262 1.84360 D38 -1.60186 -0.00090 0.00000 -0.11367 -0.11335 -1.71520 D39 2.85172 -0.00115 0.00000 -0.08229 -0.08190 2.76982 D40 0.17781 -0.00103 0.00000 -0.12899 -0.12903 0.04878 D41 1.92000 -0.00084 0.00000 -0.06142 -0.06149 1.85852 D42 0.09040 -0.00109 0.00000 -0.03004 -0.03004 0.06036 D43 -2.58351 -0.00097 0.00000 -0.07673 -0.07717 -2.66068 Item Value Threshold Converged? Maximum Force 0.006337 0.000450 NO RMS Force 0.000985 0.000300 NO Maximum Displacement 0.133712 0.001800 NO RMS Displacement 0.042712 0.001200 NO Predicted change in Energy=-7.131808D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.860880 -0.650175 0.021094 2 6 0 -0.851065 2.169435 0.060104 3 6 0 -1.750309 1.481337 -0.725421 4 6 0 -1.750062 0.070431 -0.749672 5 1 0 -0.757201 -1.719985 -0.109581 6 1 0 -0.732737 3.240318 -0.031964 7 1 0 -2.351926 2.011347 -1.463378 8 1 0 -2.348177 -0.433643 -1.508443 9 6 0 0.973378 0.069591 -0.727912 10 1 0 1.502198 -0.445632 0.064953 11 1 0 0.827348 -0.522799 -1.623715 12 6 0 0.958465 1.449756 -0.784888 13 1 0 0.745319 1.960892 -1.715427 14 1 0 1.509278 2.044977 -0.068251 15 1 0 -0.536549 -0.303402 0.997663 16 1 0 -0.508282 1.778407 1.012456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.819897 0.000000 3 C 2.427285 1.378103 0.000000 4 C 1.379854 2.422757 1.411114 0.000000 5 H 1.082736 3.894251 3.407929 2.145012 0.000000 6 H 3.892965 1.081327 2.147172 3.405618 4.960970 7 H 3.392723 2.144428 1.089695 2.153781 4.277704 8 H 2.144393 3.387875 2.153536 1.089755 2.478447 9 C 2.107979 2.891177 3.067817 2.723527 2.565115 10 H 2.372320 3.518017 3.862214 3.392216 2.599869 11 H 2.360453 3.591719 3.386416 2.785484 2.497329 12 C 2.892980 2.122816 2.709610 3.039719 3.666989 13 H 3.523216 2.396756 2.727314 3.276195 4.287792 14 H 3.590192 2.367105 3.372606 3.871235 4.394721 15 H 1.085877 2.663243 2.761797 2.159987 1.811458 16 H 2.646722 1.085070 2.156639 2.750326 3.682346 6 7 8 9 10 6 H 0.000000 7 H 2.486179 0.000000 8 H 4.276403 2.445408 0.000000 9 C 3.667245 3.920328 3.448941 0.000000 10 H 4.311677 4.819420 4.159460 1.083393 0.000000 11 H 4.373624 4.068832 3.178867 1.083842 1.820158 12 C 2.575494 3.425554 3.873577 1.381421 2.147178 13 H 2.579850 3.107893 3.917443 2.145744 3.087714 14 H 2.541022 4.105655 4.806004 2.150463 2.494178 15 H 3.695480 3.835411 3.095081 2.323061 2.246479 16 H 1.810629 3.095647 3.825351 2.853814 3.144224 11 12 13 14 15 11 H 0.000000 12 C 2.147509 0.000000 13 H 2.486737 1.082863 0.000000 14 H 3.078631 1.082244 1.817661 0.000000 15 H 2.963102 2.913094 3.759132 3.291879 0.000000 16 H 3.745512 2.343033 3.007684 2.304244 2.082054 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 -0.306216 -1.431848 0.494221 2 6 0 -0.451994 1.384112 0.524832 3 6 0 -1.297458 0.646031 -0.274914 4 6 0 -1.219275 -0.762775 -0.294867 5 1 0 -0.141546 -2.494604 0.368718 6 1 0 -0.390983 2.459691 0.431689 7 1 0 -1.913572 1.140670 -1.025360 8 1 0 -1.774716 -1.300503 -1.062916 9 6 0 1.499236 -0.613867 -0.223292 10 1 0 2.040851 -1.097631 0.580676 11 1 0 1.402497 -1.215206 -1.119811 12 6 0 1.409597 0.763274 -0.284727 13 1 0 1.185888 1.260030 -1.220558 14 1 0 1.913586 1.389326 0.440053 15 1 0 -0.019474 -1.065789 1.475501 16 1 0 -0.105865 1.014452 1.484480 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4010882 3.8662220 2.4570058 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 144.0604173998 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Reaction of Butadiene with Ethylene\cyclohexene_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991218 0.005325 0.000335 -0.132129 Ang= 15.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112987339638 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000730202 -0.000518016 0.000470161 2 6 0.000863288 0.000618637 0.000263943 3 6 -0.000419242 -0.000445602 -0.000824428 4 6 -0.000392200 -0.000482393 0.000167723 5 1 0.000288134 0.000222486 0.000077791 6 1 -0.000145564 0.000237406 -0.000018617 7 1 -0.000067213 0.000031004 0.000022487 8 1 0.000059459 0.000043488 -0.000064747 9 6 0.000565688 -0.000158191 -0.000599753 10 1 0.000390001 -0.000007080 -0.000448053 11 1 -0.000404309 0.000131618 0.000237180 12 6 0.000001563 -0.000165462 0.000462721 13 1 0.000317096 0.000169241 -0.000209086 14 1 -0.000423049 0.000064352 0.000445579 15 1 -0.000153905 0.000177619 -0.000187529 16 1 0.000250455 0.000080892 0.000204628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000863288 RMS 0.000359781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001223481 RMS 0.000206473 Search for a saddle point. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.10376 0.00085 0.00544 0.00949 0.01018 Eigenvalues --- 0.01744 0.01942 0.02288 0.02957 0.03092 Eigenvalues --- 0.03252 0.03390 0.03842 0.04139 0.04609 Eigenvalues --- 0.04696 0.05054 0.05167 0.05512 0.06741 Eigenvalues --- 0.06976 0.07625 0.09109 0.10683 0.10714 Eigenvalues --- 0.11164 0.13332 0.13892 0.25715 0.25811 Eigenvalues --- 0.25858 0.25892 0.26366 0.26969 0.27054 Eigenvalues --- 0.27621 0.27892 0.28111 0.43134 0.43876 Eigenvalues --- 0.44301 0.66854 Eigenvectors required to have negative eigenvalues: R7 R3 D43 D39 D6 1 0.56789 0.56110 -0.18309 0.18009 -0.17191 D21 D5 D20 R14 R1 1 0.17141 -0.16356 0.16274 -0.16007 -0.13341 RFO step: Lambda0=3.671615757D-07 Lambda=-4.92863914D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06034623 RMS(Int)= 0.00208655 Iteration 2 RMS(Cart)= 0.00262554 RMS(Int)= 0.00067060 Iteration 3 RMS(Cart)= 0.00000183 RMS(Int)= 0.00067060 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60755 0.00008 0.00000 -0.00427 -0.00398 2.60357 R2 2.04607 -0.00020 0.00000 -0.00520 -0.00520 2.04087 R3 3.98350 0.00074 0.00000 0.07207 0.07175 4.05526 R4 2.05201 -0.00016 0.00000 -0.00301 -0.00301 2.04900 R5 2.60424 0.00122 0.00000 0.01016 0.01055 2.61478 R6 2.04341 0.00022 0.00000 0.00374 0.00374 2.04715 R7 4.01154 -0.00021 0.00000 -0.07981 -0.07995 3.93159 R8 2.05049 0.00023 0.00000 0.00476 0.00476 2.05525 R9 2.66662 0.00038 0.00000 0.00085 0.00151 2.66813 R10 2.05922 0.00004 0.00000 -0.00105 -0.00105 2.05818 R11 2.05934 -0.00001 0.00000 -0.00021 -0.00021 2.05913 R12 2.04732 -0.00013 0.00000 -0.00491 -0.00491 2.04241 R13 2.04816 -0.00021 0.00000 -0.00388 -0.00388 2.04428 R14 2.61051 0.00018 0.00000 0.00157 0.00091 2.61142 R15 2.04632 0.00020 0.00000 0.00457 0.00457 2.05088 R16 2.04514 0.00012 0.00000 0.00399 0.00399 2.04913 A1 2.10632 0.00007 0.00000 0.01351 0.01365 2.11997 A2 1.75578 0.00003 0.00000 -0.02804 -0.02925 1.72654 A3 2.12710 -0.00004 0.00000 -0.00198 -0.00264 2.12446 A4 1.78356 -0.00014 0.00000 -0.00638 -0.00554 1.77802 A5 1.97738 0.00002 0.00000 0.00412 0.00389 1.98128 A6 1.52139 -0.00004 0.00000 -0.00396 -0.00380 1.51759 A7 2.11456 0.00003 0.00000 -0.00660 -0.00663 2.10792 A8 1.73154 -0.00012 0.00000 0.02966 0.02850 1.76005 A9 2.12526 0.00002 0.00000 -0.00547 -0.00608 2.11918 A10 1.78092 0.00016 0.00000 0.00841 0.00902 1.78993 A11 1.97910 -0.00005 0.00000 -0.00438 -0.00467 1.97442 A12 1.52869 -0.00004 0.00000 0.00344 0.00381 1.53250 A13 2.10472 0.00006 0.00000 0.00164 0.00095 2.10567 A14 2.09834 -0.00004 0.00000 -0.00180 -0.00150 2.09685 A15 2.06550 -0.00001 0.00000 0.00172 0.00202 2.06752 A16 2.10909 -0.00007 0.00000 -0.00490 -0.00569 2.10340 A17 2.09561 0.00007 0.00000 0.00368 0.00406 2.09967 A18 2.06503 -0.00003 0.00000 -0.00034 -0.00002 2.06501 A19 1.57311 0.00024 0.00000 -0.01501 -0.01360 1.55951 A20 1.56061 -0.00010 0.00000 0.00466 0.00603 1.56664 A21 1.92453 -0.00012 0.00000 -0.01483 -0.01797 1.90655 A22 1.99402 -0.00003 0.00000 -0.00028 -0.00045 1.99357 A23 2.10666 -0.00013 0.00000 0.01025 0.01048 2.11714 A24 2.10659 0.00015 0.00000 0.00045 0.00029 2.10689 A25 1.90869 0.00029 0.00000 0.02122 0.01818 1.92687 A26 1.58504 -0.00003 0.00000 -0.01000 -0.00863 1.57642 A27 1.55460 -0.00033 0.00000 0.01854 0.01982 1.57442 A28 2.10501 -0.00011 0.00000 -0.00569 -0.00576 2.09924 A29 2.11377 0.00013 0.00000 -0.00594 -0.00592 2.10785 A30 1.99282 0.00000 0.00000 -0.00054 -0.00074 1.99207 D1 -2.97691 0.00024 0.00000 0.02516 0.02563 -2.95128 D2 -0.01381 0.00011 0.00000 0.01484 0.01510 0.00129 D3 -1.03695 0.00011 0.00000 0.00319 0.00366 -1.03329 D4 1.92615 -0.00001 0.00000 -0.00713 -0.00687 1.91928 D5 0.59107 0.00008 0.00000 -0.01976 -0.01979 0.57129 D6 -2.72901 -0.00005 0.00000 -0.03008 -0.03032 -2.75933 D7 2.98733 0.00010 0.00000 0.11363 0.11345 3.10079 D8 -1.30183 0.00007 0.00000 0.11350 0.11309 -1.18874 D9 0.83998 0.00016 0.00000 0.11267 0.11196 0.95194 D10 -1.11666 0.00013 0.00000 0.11492 0.11514 -1.00152 D11 0.87736 0.00010 0.00000 0.11478 0.11478 0.99214 D12 3.01917 0.00020 0.00000 0.11395 0.11365 3.13282 D13 0.85956 0.00015 0.00000 0.11804 0.11813 0.97769 D14 2.85358 0.00011 0.00000 0.11790 0.11776 2.97135 D15 -1.28779 0.00021 0.00000 0.11707 0.11664 -1.17115 D16 2.96669 0.00010 0.00000 0.03855 0.03814 3.00483 D17 0.01101 0.00005 0.00000 0.02856 0.02838 0.03939 D18 1.04372 -0.00003 0.00000 0.00992 0.00949 1.05321 D19 -1.91196 -0.00008 0.00000 -0.00008 -0.00027 -1.91223 D20 -0.57735 0.00009 0.00000 -0.01176 -0.01163 -0.58898 D21 2.75015 0.00004 0.00000 -0.02175 -0.02139 2.72876 D22 -0.97662 0.00017 0.00000 0.10398 0.10469 -0.87194 D23 1.17025 0.00011 0.00000 0.09871 0.09909 1.26934 D24 -3.12027 0.00011 0.00000 0.09843 0.09853 -3.02174 D25 3.12867 0.00013 0.00000 0.09715 0.09747 -3.05704 D26 -1.00764 0.00007 0.00000 0.09188 0.09187 -0.91577 D27 0.98503 0.00007 0.00000 0.09161 0.09131 1.07634 D28 1.14924 0.00018 0.00000 0.10051 0.10097 1.25021 D29 -2.98707 0.00012 0.00000 0.09524 0.09537 -2.89170 D30 -0.99440 0.00012 0.00000 0.09497 0.09481 -0.89959 D31 0.01172 -0.00003 0.00000 -0.01748 -0.01738 -0.00566 D32 -2.95443 0.00008 0.00000 -0.00775 -0.00748 -2.96191 D33 2.97084 0.00001 0.00000 -0.00804 -0.00815 2.96269 D34 0.00468 0.00013 0.00000 0.00169 0.00175 0.00643 D35 0.07961 0.00002 0.00000 -0.12719 -0.12722 -0.04761 D36 -1.71855 -0.00009 0.00000 -0.12633 -0.12586 -1.84440 D37 1.84360 -0.00014 0.00000 -0.09212 -0.09249 1.75111 D38 -1.71520 -0.00014 0.00000 -0.10309 -0.10273 -1.81794 D39 2.76982 -0.00025 0.00000 -0.10223 -0.10137 2.66845 D40 0.04878 -0.00030 0.00000 -0.06802 -0.06801 -0.01923 D41 1.85852 -0.00011 0.00000 -0.13122 -0.13172 1.72680 D42 0.06036 -0.00022 0.00000 -0.13036 -0.13036 -0.07000 D43 -2.66068 -0.00027 0.00000 -0.09615 -0.09699 -2.75767 Item Value Threshold Converged? Maximum Force 0.001223 0.000450 NO RMS Force 0.000206 0.000300 YES Maximum Displacement 0.215163 0.001800 NO RMS Displacement 0.060349 0.001200 NO Predicted change in Energy=-3.288026D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.871908 -0.650738 0.060200 2 6 0 -0.838896 2.165653 0.023400 3 6 0 -1.741341 1.459190 -0.751896 4 6 0 -1.758784 0.047556 -0.729754 5 1 0 -0.750853 -1.719480 -0.037252 6 1 0 -0.736641 3.238743 -0.084184 7 1 0 -2.334023 1.973803 -1.506963 8 1 0 -2.360531 -0.473640 -1.473783 9 6 0 0.964702 0.079666 -0.775546 10 1 0 1.512871 -0.503109 -0.048906 11 1 0 0.749975 -0.446728 -1.695909 12 6 0 0.965313 1.461004 -0.736087 13 1 0 0.813723 2.034446 -1.644941 14 1 0 1.504352 1.993596 0.039544 15 1 0 -0.526661 -0.261128 1.011349 16 1 0 -0.522497 1.802022 0.998344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.816825 0.000000 3 C 2.422232 1.383683 0.000000 4 C 1.377748 2.428944 1.411915 0.000000 5 H 1.079982 3.886604 3.405250 2.148930 0.000000 6 H 3.894510 1.083306 2.149900 3.412508 4.958466 7 H 3.388510 2.148074 1.089140 2.155315 4.278647 8 H 2.144869 3.394524 2.154147 1.089644 2.491345 9 C 2.145949 2.870997 3.037485 2.724060 2.593286 10 H 2.391834 3.557854 3.864545 3.386814 2.569853 11 H 2.399176 3.507858 3.275720 2.733431 2.573621 12 C 2.910139 2.080510 2.706701 3.068970 3.680907 13 H 3.599872 2.351962 2.767093 3.376846 4.373160 14 H 3.555214 2.349612 3.383266 3.876461 4.344972 15 H 1.084286 2.638712 2.746630 2.155192 1.810143 16 H 2.649195 1.087590 2.160197 2.755517 3.677714 6 7 8 9 10 6 H 0.000000 7 H 2.485157 0.000000 8 H 4.283666 2.447812 0.000000 9 C 3.654083 3.873540 3.442507 0.000000 10 H 4.366120 4.802043 4.127273 1.080796 0.000000 11 H 4.288401 3.925012 3.118543 1.081788 1.815987 12 C 2.545974 3.426782 3.917688 1.381902 2.151691 13 H 2.507972 3.151353 4.049158 2.144717 3.078201 14 H 2.566661 4.138261 4.828533 2.149122 2.498286 15 H 3.673334 3.821436 3.095824 2.352296 2.311360 16 H 1.811599 3.096401 3.829937 2.885300 3.248551 11 12 13 14 15 11 H 0.000000 12 C 2.146409 0.000000 13 H 2.482517 1.085279 0.000000 14 H 3.088052 1.084353 1.821023 0.000000 15 H 2.998916 2.871456 3.757948 3.186409 0.000000 16 H 3.732969 2.310438 2.970936 2.250359 2.063195 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 -0.613977 -1.335249 0.520033 2 6 0 -0.136229 1.440713 0.502784 3 6 0 -1.124674 0.888677 -0.292712 4 6 0 -1.365083 -0.502566 -0.280385 5 1 0 -0.661366 -2.409306 0.417486 6 1 0 0.136032 2.484605 0.404213 7 1 0 -1.614943 1.493390 -1.054410 8 1 0 -2.027976 -0.919269 -1.038182 9 6 0 1.329715 -0.900764 -0.278955 10 1 0 1.765794 -1.565641 0.453093 11 1 0 1.051301 -1.383024 -1.206412 12 6 0 1.547610 0.462979 -0.230185 13 1 0 1.504901 1.056731 -1.137636 14 1 0 2.149817 0.900714 0.558203 15 1 0 -0.228844 -1.008788 1.479602 16 1 0 0.101113 1.027852 1.480571 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4074374 3.8632401 2.4596642 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 144.0759672938 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Reaction of Butadiene with Ethylene\cyclohexene_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994378 -0.002283 -0.000174 0.105866 Ang= -12.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.113037984743 A.U. after 15 cycles NFock= 14 Conv=0.58D-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 0.002113969 0.000240750 -0.000375403 2 6 -0.001997111 -0.000956260 -0.000063128 3 6 0.000458726 0.000296188 0.001692049 4 6 0.000294333 0.001854655 -0.001347493 5 1 -0.000448324 -0.000597408 0.000003396 6 1 0.000386896 -0.000630609 -0.000472661 7 1 0.000077378 -0.000026397 0.000040464 8 1 -0.000192213 -0.000085096 0.000168813 9 6 -0.001311830 -0.000417579 0.000856758 10 1 -0.000459969 -0.000188848 0.000810950 11 1 0.000406601 -0.000263010 -0.000534450 12 6 0.000335974 0.001100229 -0.000845707 13 1 -0.000115773 -0.000056389 0.000442621 14 1 0.000611406 -0.000351580 -0.000598347 15 1 0.000403121 -0.000139907 0.000466805 16 1 -0.000563183 0.000221261 -0.000244668 ------------------------------------------------------------------- Cartesian Forces: Max 0.002113969 RMS 0.000756561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002014322 RMS 0.000418755 Search for a saddle point. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10382 0.00154 0.00755 0.00990 0.01058 Eigenvalues --- 0.01794 0.01946 0.02286 0.02978 0.03092 Eigenvalues --- 0.03248 0.03390 0.03842 0.04143 0.04613 Eigenvalues --- 0.04693 0.05054 0.05174 0.05512 0.06758 Eigenvalues --- 0.06976 0.07637 0.09118 0.10697 0.10730 Eigenvalues --- 0.11205 0.13334 0.13899 0.25716 0.25811 Eigenvalues --- 0.25858 0.25892 0.26368 0.26969 0.27063 Eigenvalues --- 0.27627 0.27893 0.28125 0.43423 0.44016 Eigenvalues --- 0.44337 0.66890 Eigenvectors required to have negative eigenvalues: R7 R3 D39 D43 D21 1 0.57234 0.55828 0.18200 -0.18099 0.17084 D6 D20 D5 R14 R5 1 -0.17008 0.16238 -0.16201 -0.15968 -0.13339 RFO step: Lambda0=3.013650167D-06 Lambda=-3.48153228D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02096258 RMS(Int)= 0.00026378 Iteration 2 RMS(Cart)= 0.00031341 RMS(Int)= 0.00010145 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00010145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60357 0.00110 0.00000 0.00496 0.00504 2.60861 R2 2.04087 0.00054 0.00000 0.00362 0.00362 2.04449 R3 4.05526 -0.00154 0.00000 -0.06291 -0.06299 3.99227 R4 2.04900 0.00049 0.00000 0.00307 0.00307 2.05207 R5 2.61478 -0.00201 0.00000 -0.00741 -0.00736 2.60743 R6 2.04715 -0.00054 0.00000 -0.00290 -0.00290 2.04425 R7 3.93159 0.00087 0.00000 0.07017 0.07017 4.00176 R8 2.05525 -0.00046 0.00000 -0.00387 -0.00387 2.05138 R9 2.66813 -0.00095 0.00000 -0.00222 -0.00210 2.66603 R10 2.05818 -0.00008 0.00000 0.00110 0.00110 2.05928 R11 2.05913 0.00003 0.00000 -0.00002 -0.00002 2.05911 R12 2.04241 0.00041 0.00000 0.00407 0.00407 2.04648 R13 2.04428 0.00050 0.00000 0.00311 0.00311 2.04740 R14 2.61142 0.00051 0.00000 0.00045 0.00032 2.61174 R15 2.05088 -0.00038 0.00000 -0.00383 -0.00383 2.04705 R16 2.04913 -0.00030 0.00000 -0.00325 -0.00325 2.04588 A1 2.11997 -0.00003 0.00000 -0.00739 -0.00751 2.11246 A2 1.72654 -0.00015 0.00000 0.01677 0.01672 1.74326 A3 2.12446 0.00004 0.00000 -0.00040 -0.00066 2.12380 A4 1.77802 0.00027 0.00000 0.00493 0.00501 1.78303 A5 1.98128 -0.00007 0.00000 -0.00288 -0.00300 1.97827 A6 1.51759 0.00007 0.00000 0.00772 0.00772 1.52531 A7 2.10792 -0.00005 0.00000 0.00373 0.00356 2.11149 A8 1.76005 0.00027 0.00000 -0.01534 -0.01541 1.74464 A9 2.11918 -0.00004 0.00000 0.00641 0.00613 2.12531 A10 1.78993 -0.00048 0.00000 -0.00934 -0.00935 1.78058 A11 1.97442 0.00010 0.00000 0.00429 0.00410 1.97853 A12 1.53250 0.00019 0.00000 -0.00822 -0.00808 1.52442 A13 2.10567 0.00000 0.00000 0.00188 0.00181 2.10748 A14 2.09685 0.00002 0.00000 -0.00044 -0.00043 2.09641 A15 2.06752 -0.00004 0.00000 -0.00258 -0.00254 2.06498 A16 2.10340 0.00019 0.00000 0.00346 0.00342 2.10682 A17 2.09967 -0.00017 0.00000 -0.00298 -0.00296 2.09671 A18 2.06501 0.00003 0.00000 0.00051 0.00052 2.06552 A19 1.55951 -0.00054 0.00000 0.00354 0.00376 1.56327 A20 1.56664 0.00018 0.00000 0.00743 0.00758 1.57422 A21 1.90655 0.00029 0.00000 0.01110 0.01073 1.91729 A22 1.99357 0.00004 0.00000 -0.00006 -0.00015 1.99342 A23 2.11714 0.00025 0.00000 -0.00700 -0.00701 2.11013 A24 2.10689 -0.00026 0.00000 -0.00144 -0.00159 2.10530 A25 1.92687 -0.00063 0.00000 -0.00801 -0.00831 1.91856 A26 1.57642 0.00009 0.00000 -0.00674 -0.00655 1.56987 A27 1.57442 0.00072 0.00000 -0.01010 -0.00998 1.56444 A28 2.09924 0.00025 0.00000 0.00696 0.00681 2.10606 A29 2.10785 -0.00026 0.00000 0.00237 0.00232 2.11017 A30 1.99207 -0.00004 0.00000 0.00137 0.00124 1.99331 D1 -2.95128 -0.00046 0.00000 -0.02494 -0.02489 -2.97617 D2 0.00129 -0.00018 0.00000 -0.01875 -0.01868 -0.01739 D3 -1.03329 -0.00025 0.00000 -0.00986 -0.00986 -1.04315 D4 1.91928 0.00003 0.00000 -0.00367 -0.00365 1.91563 D5 0.57129 -0.00025 0.00000 0.00971 0.00967 0.58095 D6 -2.75933 0.00003 0.00000 0.01590 0.01588 -2.74345 D7 3.10079 -0.00018 0.00000 -0.03725 -0.03727 3.06351 D8 -1.18874 -0.00013 0.00000 -0.03745 -0.03752 -1.22627 D9 0.95194 -0.00028 0.00000 -0.03352 -0.03360 0.91835 D10 -1.00152 -0.00018 0.00000 -0.03740 -0.03735 -1.03887 D11 0.99214 -0.00014 0.00000 -0.03760 -0.03760 0.95454 D12 3.13282 -0.00028 0.00000 -0.03366 -0.03368 3.09915 D13 0.97769 -0.00022 0.00000 -0.03859 -0.03861 0.93909 D14 2.97135 -0.00018 0.00000 -0.03879 -0.03886 2.93249 D15 -1.17115 -0.00033 0.00000 -0.03486 -0.03493 -1.20608 D16 3.00483 -0.00044 0.00000 -0.03644 -0.03645 2.96838 D17 0.03939 -0.00030 0.00000 -0.02859 -0.02862 0.01077 D18 1.05321 -0.00001 0.00000 -0.01545 -0.01539 1.03782 D19 -1.91223 0.00013 0.00000 -0.00760 -0.00755 -1.91978 D20 -0.58898 -0.00040 0.00000 0.00247 0.00258 -0.58640 D21 2.72876 -0.00026 0.00000 0.01032 0.01042 2.73918 D22 -0.87194 -0.00017 0.00000 -0.02678 -0.02664 -0.89857 D23 1.26934 -0.00001 0.00000 -0.02413 -0.02405 1.24528 D24 -3.02174 -0.00005 0.00000 -0.02289 -0.02283 -3.04458 D25 -3.05704 -0.00004 0.00000 -0.02097 -0.02092 -3.07796 D26 -0.91577 0.00012 0.00000 -0.01832 -0.01833 -0.93410 D27 1.07634 0.00009 0.00000 -0.01707 -0.01711 1.05923 D28 1.25021 -0.00016 0.00000 -0.02301 -0.02291 1.22731 D29 -2.89170 0.00000 0.00000 -0.02036 -0.02032 -2.91202 D30 -0.89959 -0.00004 0.00000 -0.01911 -0.01910 -0.91870 D31 -0.00566 0.00002 0.00000 0.00473 0.00479 -0.00087 D32 -2.96191 -0.00024 0.00000 -0.00096 -0.00093 -2.96285 D33 2.96269 -0.00012 0.00000 -0.00279 -0.00271 2.95998 D34 0.00643 -0.00037 0.00000 -0.00847 -0.00843 -0.00200 D35 -0.04761 -0.00026 0.00000 0.03627 0.03627 -0.01134 D36 -1.84440 -0.00007 0.00000 0.04671 0.04679 -1.79761 D37 1.75111 0.00008 0.00000 0.01903 0.01900 1.77011 D38 -1.81794 0.00011 0.00000 0.02747 0.02753 -1.79041 D39 2.66845 0.00030 0.00000 0.03791 0.03805 2.70650 D40 -0.01923 0.00045 0.00000 0.01024 0.01026 -0.00897 D41 1.72680 0.00004 0.00000 0.05246 0.05238 1.77918 D42 -0.07000 0.00022 0.00000 0.06290 0.06291 -0.00709 D43 -2.75767 0.00037 0.00000 0.03523 0.03512 -2.72256 Item Value Threshold Converged? Maximum Force 0.002014 0.000450 NO RMS Force 0.000419 0.000300 NO Maximum Displacement 0.072301 0.001800 NO RMS Displacement 0.020935 0.001200 NO Predicted change in Energy=-1.803900D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.856038 -0.646090 0.041917 2 6 0 -0.856276 2.175200 0.039450 3 6 0 -1.750841 1.469391 -0.738628 4 6 0 -1.751441 0.058587 -0.737337 5 1 0 -0.746864 -1.717234 -0.064070 6 1 0 -0.742231 3.244883 -0.074575 7 1 0 -2.349069 1.985827 -1.488905 8 1 0 -2.351379 -0.459192 -1.485185 9 6 0 0.963149 0.068188 -0.760275 10 1 0 1.505282 -0.494782 -0.010646 11 1 0 0.777211 -0.477511 -1.677592 12 6 0 0.969170 1.450224 -0.752105 13 1 0 0.794637 2.008917 -1.663606 14 1 0 1.509203 1.999428 0.008707 15 1 0 -0.520755 -0.272537 1.004852 16 1 0 -0.524960 1.807556 1.005614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.821290 0.000000 3 C 2.425939 1.379790 0.000000 4 C 1.380417 2.425854 1.410805 0.000000 5 H 1.081897 3.895347 3.408457 2.148488 0.000000 6 H 3.894380 1.081772 2.147239 3.407380 4.962130 7 H 3.391097 2.144799 1.089723 2.153199 4.279004 8 H 2.145464 3.391146 2.153468 1.089632 2.485298 9 C 2.112616 2.896440 3.054437 2.714704 2.568381 10 H 2.366747 3.564866 3.871728 3.382387 2.563085 11 H 2.377526 3.557160 3.326129 2.750556 2.542276 12 C 2.890741 2.117640 2.720112 3.055911 3.667554 13 H 3.561264 2.377722 2.761545 3.338304 4.338081 14 H 3.548836 2.372200 3.386346 3.867201 4.348415 15 H 1.085910 2.652544 2.754478 2.158577 1.811317 16 H 2.656822 1.085543 2.158593 2.756996 3.690205 6 7 8 9 10 6 H 0.000000 7 H 2.483441 0.000000 8 H 4.277774 2.445023 0.000000 9 C 3.670136 3.896027 3.433617 0.000000 10 H 4.363542 4.816087 4.129088 1.082952 0.000000 11 H 4.328347 3.984629 3.134555 1.083435 1.819091 12 C 2.570747 3.440996 3.899913 1.382073 2.149471 13 H 2.532705 3.148641 4.002601 2.147285 3.083148 14 H 2.574306 4.138755 4.814626 2.149231 2.494288 15 H 3.685981 3.829068 3.096177 2.331038 2.277160 16 H 1.811056 3.095445 3.831192 2.891060 3.233485 11 12 13 14 15 11 H 0.000000 12 C 2.146983 0.000000 13 H 2.486529 1.083252 0.000000 14 H 3.084582 1.082634 1.818606 0.000000 15 H 2.987011 2.876574 3.749128 3.205442 0.000000 16 H 3.757229 2.334456 2.984395 2.273424 2.080097 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 -0.362193 -1.412857 0.512022 2 6 0 -0.397294 1.408211 0.507373 3 6 0 -1.268812 0.690950 -0.286236 4 6 0 -1.251978 -0.719752 -0.283866 5 1 0 -0.237870 -2.482625 0.408858 6 1 0 -0.294446 2.479162 0.394605 7 1 0 -1.859689 1.199527 -1.047623 8 1 0 -1.831813 -1.245332 -1.042058 9 6 0 1.462256 -0.676543 -0.257638 10 1 0 1.997640 -1.232344 0.502121 11 1 0 1.299737 -1.225006 -1.177751 12 6 0 1.451026 0.705466 -0.250428 13 1 0 1.286139 1.261455 -1.165373 14 1 0 1.970347 1.261733 0.519616 15 1 0 -0.049062 -1.034653 1.480584 16 1 0 -0.079016 1.045229 1.479662 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3979441 3.8651023 2.4549263 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 144.0367566013 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Reaction of Butadiene with Ethylene\cyclohexene_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996365 0.002627 0.000017 -0.085149 Ang= 9.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112864524413 A.U. after 15 cycles NFock= 14 Conv=0.24D-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 -0.000328554 0.000496587 -0.000095540 2 6 -0.000006245 -0.000167630 0.000004821 3 6 0.000270773 0.000293128 -0.000117766 4 6 0.000346690 -0.000608517 0.000353587 5 1 0.000000246 0.000084510 -0.000138716 6 1 -0.000032203 0.000047729 0.000000383 7 1 -0.000041113 0.000025735 0.000020718 8 1 -0.000042006 -0.000029478 0.000052311 9 6 -0.000023687 0.000315756 0.000050209 10 1 -0.000063626 0.000039844 -0.000024974 11 1 0.000122010 0.000017671 0.000004406 12 6 -0.000063370 -0.000330968 -0.000049540 13 1 -0.000120029 -0.000017636 0.000038549 14 1 0.000053543 0.000001025 0.000000413 15 1 -0.000119775 -0.000124871 -0.000031026 16 1 0.000047347 -0.000042886 -0.000067834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000608517 RMS 0.000177789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000636670 RMS 0.000093915 Search for a saddle point. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10384 0.00136 0.00769 0.01028 0.01146 Eigenvalues --- 0.01805 0.01978 0.02294 0.02994 0.03096 Eigenvalues --- 0.03246 0.03391 0.03836 0.04157 0.04623 Eigenvalues --- 0.04687 0.05057 0.05172 0.05511 0.06759 Eigenvalues --- 0.06974 0.07649 0.09138 0.10713 0.10735 Eigenvalues --- 0.11210 0.13334 0.13873 0.25716 0.25811 Eigenvalues --- 0.25858 0.25892 0.26367 0.26970 0.27087 Eigenvalues --- 0.27647 0.27893 0.28127 0.43708 0.44079 Eigenvalues --- 0.44663 0.66978 Eigenvectors required to have negative eigenvalues: R7 R3 D39 D43 D21 1 -0.57402 -0.55599 -0.18293 0.18042 -0.17179 D6 D20 D5 R14 R5 1 0.16968 -0.16278 0.16201 0.16003 0.13295 RFO step: Lambda0=1.002092121D-07 Lambda=-1.25253428D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00823051 RMS(Int)= 0.00003566 Iteration 2 RMS(Cart)= 0.00004392 RMS(Int)= 0.00001131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60861 -0.00064 0.00000 -0.00188 -0.00188 2.60673 R2 2.04449 -0.00007 0.00000 0.00006 0.00006 2.04455 R3 3.99227 0.00005 0.00000 0.00565 0.00565 3.99791 R4 2.05207 -0.00011 0.00000 -0.00086 -0.00086 2.05121 R5 2.60743 -0.00017 0.00000 -0.00007 -0.00007 2.60736 R6 2.04425 0.00004 0.00000 0.00032 0.00032 2.04458 R7 4.00176 -0.00015 0.00000 -0.00716 -0.00717 3.99459 R8 2.05138 -0.00003 0.00000 0.00012 0.00012 2.05150 R9 2.66603 0.00019 0.00000 0.00053 0.00053 2.66657 R10 2.05928 0.00002 0.00000 -0.00014 -0.00014 2.05914 R11 2.05911 0.00000 0.00000 0.00009 0.00009 2.05920 R12 2.04648 -0.00007 0.00000 -0.00043 -0.00043 2.04605 R13 2.04740 -0.00003 0.00000 -0.00021 -0.00021 2.04719 R14 2.61174 -0.00039 0.00000 -0.00085 -0.00086 2.61088 R15 2.04705 -0.00002 0.00000 0.00025 0.00025 2.04730 R16 2.04588 0.00003 0.00000 0.00035 0.00035 2.04623 A1 2.11246 -0.00009 0.00000 -0.00172 -0.00172 2.11074 A2 1.74326 0.00003 0.00000 0.00114 0.00112 1.74438 A3 2.12380 0.00006 0.00000 0.00202 0.00202 2.12582 A4 1.78303 -0.00003 0.00000 -0.00188 -0.00187 1.78117 A5 1.97827 0.00002 0.00000 0.00011 0.00011 1.97838 A6 1.52531 0.00005 0.00000 -0.00009 -0.00010 1.52522 A7 2.11149 -0.00002 0.00000 -0.00016 -0.00015 2.11133 A8 1.74464 -0.00002 0.00000 -0.00134 -0.00137 1.74327 A9 2.12531 0.00001 0.00000 -0.00048 -0.00048 2.12484 A10 1.78058 0.00002 0.00000 0.00150 0.00151 1.78209 A11 1.97853 0.00002 0.00000 0.00015 0.00014 1.97867 A12 1.52442 -0.00003 0.00000 0.00124 0.00124 1.52567 A13 2.10748 -0.00006 0.00000 -0.00106 -0.00107 2.10642 A14 2.09641 0.00001 0.00000 0.00063 0.00063 2.09705 A15 2.06498 0.00005 0.00000 0.00080 0.00080 2.06577 A16 2.10682 -0.00002 0.00000 -0.00009 -0.00010 2.10672 A17 2.09671 -0.00001 0.00000 0.00028 0.00029 2.09699 A18 2.06552 0.00003 0.00000 -0.00012 -0.00012 2.06540 A19 1.56327 0.00002 0.00000 0.00152 0.00154 1.56481 A20 1.57422 0.00002 0.00000 -0.00358 -0.00355 1.57066 A21 1.91729 -0.00001 0.00000 0.00100 0.00095 1.91823 A22 1.99342 0.00000 0.00000 -0.00026 -0.00026 1.99316 A23 2.11013 -0.00001 0.00000 0.00021 0.00022 2.11034 A24 2.10530 0.00000 0.00000 0.00040 0.00041 2.10571 A25 1.91856 0.00002 0.00000 -0.00131 -0.00136 1.91720 A26 1.56987 -0.00003 0.00000 0.00336 0.00338 1.57325 A27 1.56444 -0.00001 0.00000 -0.00103 -0.00101 1.56343 A28 2.10606 0.00001 0.00000 -0.00082 -0.00082 2.10524 A29 2.11017 -0.00002 0.00000 0.00039 0.00040 2.11057 A30 1.99331 0.00001 0.00000 0.00008 0.00008 1.99339 D1 -2.97617 0.00006 0.00000 0.00567 0.00568 -2.97049 D2 -0.01739 0.00006 0.00000 0.00608 0.00608 -0.01131 D3 -1.04315 0.00000 0.00000 0.00344 0.00346 -1.03970 D4 1.91563 0.00001 0.00000 0.00385 0.00386 1.91949 D5 0.58095 0.00010 0.00000 0.00446 0.00447 0.58542 D6 -2.74345 0.00010 0.00000 0.00487 0.00487 -2.73858 D7 3.06351 0.00006 0.00000 -0.01298 -0.01298 3.05053 D8 -1.22627 0.00005 0.00000 -0.01322 -0.01322 -1.23949 D9 0.91835 0.00006 0.00000 -0.01409 -0.01409 0.90425 D10 -1.03887 -0.00004 0.00000 -0.01509 -0.01509 -1.05396 D11 0.95454 -0.00004 0.00000 -0.01533 -0.01533 0.93921 D12 3.09915 -0.00003 0.00000 -0.01620 -0.01620 3.08295 D13 0.93909 -0.00001 0.00000 -0.01508 -0.01508 0.92401 D14 2.93249 -0.00001 0.00000 -0.01531 -0.01532 2.91718 D15 -1.20608 0.00000 0.00000 -0.01618 -0.01618 -1.22227 D16 2.96838 0.00004 0.00000 0.00575 0.00574 2.97411 D17 0.01077 0.00000 0.00000 0.00333 0.00333 0.01410 D18 1.03782 0.00003 0.00000 0.00491 0.00489 1.04272 D19 -1.91978 -0.00002 0.00000 0.00250 0.00249 -1.91729 D20 -0.58640 0.00008 0.00000 0.00437 0.00437 -0.58203 D21 2.73918 0.00003 0.00000 0.00196 0.00197 2.74114 D22 -0.89857 -0.00002 0.00000 -0.01585 -0.01585 -0.91442 D23 1.24528 -0.00002 0.00000 -0.01560 -0.01560 1.22969 D24 -3.04458 -0.00001 0.00000 -0.01554 -0.01554 -3.06011 D25 -3.07796 -0.00001 0.00000 -0.01571 -0.01571 -3.09366 D26 -0.93410 0.00000 0.00000 -0.01546 -0.01546 -0.94956 D27 1.05923 0.00001 0.00000 -0.01540 -0.01540 1.04383 D28 1.22731 -0.00002 0.00000 -0.01618 -0.01618 1.21112 D29 -2.91202 -0.00001 0.00000 -0.01594 -0.01594 -2.92796 D30 -0.91870 0.00000 0.00000 -0.01587 -0.01588 -0.93457 D31 -0.00087 0.00000 0.00000 0.00086 0.00086 -0.00001 D32 -2.96285 0.00000 0.00000 0.00041 0.00042 -2.96243 D33 2.95998 0.00005 0.00000 0.00322 0.00321 2.96319 D34 -0.00200 0.00005 0.00000 0.00277 0.00277 0.00077 D35 -0.01134 0.00004 0.00000 0.01716 0.01716 0.00581 D36 -1.79761 0.00006 0.00000 0.01422 0.01422 -1.78339 D37 1.77011 0.00003 0.00000 0.01515 0.01514 1.78524 D38 -1.79041 0.00003 0.00000 0.01443 0.01444 -1.77597 D39 2.70650 0.00004 0.00000 0.01149 0.01151 2.71801 D40 -0.00897 0.00001 0.00000 0.01242 0.01242 0.00346 D41 1.77918 0.00006 0.00000 0.01352 0.01351 1.79269 D42 -0.00709 0.00008 0.00000 0.01058 0.01058 0.00349 D43 -2.72256 0.00005 0.00000 0.01151 0.01149 -2.71106 Item Value Threshold Converged? Maximum Force 0.000637 0.000450 NO RMS Force 0.000094 0.000300 YES Maximum Displacement 0.026967 0.001800 NO RMS Displacement 0.008232 0.001200 NO Predicted change in Energy=-6.252006D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.859448 -0.647160 0.039581 2 6 0 -0.852654 2.172496 0.042144 3 6 0 -1.748868 1.470958 -0.737836 4 6 0 -1.752083 0.059875 -0.738951 5 1 0 -0.749594 -1.717592 -0.072998 6 1 0 -0.739624 3.243094 -0.065762 7 1 0 -2.347405 1.990509 -1.485601 8 1 0 -2.352541 -0.455423 -1.488166 9 6 0 0.965696 0.070164 -0.754196 10 1 0 1.505463 -0.484279 0.003123 11 1 0 0.786380 -0.484474 -1.667330 12 6 0 0.966346 1.451777 -0.757952 13 1 0 0.784301 2.001211 -1.673760 14 1 0 1.509220 2.010070 -0.005563 15 1 0 -0.526607 -0.279664 1.005176 16 1 0 -0.519783 1.799293 1.005708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.819666 0.000000 3 C 2.425257 1.379756 0.000000 4 C 1.379423 2.425335 1.411087 0.000000 5 H 1.081927 3.893156 3.406965 2.146594 0.000000 6 H 3.893525 1.081943 2.147260 3.407513 4.960702 7 H 3.390796 2.145089 1.089648 2.153890 4.277671 8 H 2.144784 3.390791 2.153685 1.089681 2.482984 9 C 2.115605 2.891428 3.054726 2.717841 2.569498 10 H 2.370794 3.552562 3.868158 3.385024 2.571408 11 H 2.376713 3.559246 3.333941 2.757173 2.534106 12 C 2.893980 2.113848 2.715356 3.054113 3.668584 13 H 3.556869 2.377665 2.752103 3.328048 4.329523 14 H 3.559986 2.367934 3.382604 3.870041 4.359157 15 H 1.085454 2.654586 2.756210 2.158485 1.811027 16 H 2.652152 1.085605 2.158333 2.754627 3.685770 6 7 8 9 10 6 H 0.000000 7 H 2.483923 0.000000 8 H 4.278290 2.445939 0.000000 9 C 3.667362 3.898630 3.438844 0.000000 10 H 4.351836 4.815130 4.136299 1.082723 0.000000 11 H 4.334567 3.997397 3.144164 1.083324 1.818651 12 C 2.568711 3.435208 3.896874 1.381618 2.148999 13 H 2.539740 3.137372 3.988643 2.146496 3.083776 14 H 2.565399 4.130915 4.815596 2.149210 2.494367 15 H 3.688104 3.830531 3.095429 2.333396 2.274926 16 H 1.811336 3.095705 3.829119 2.879895 3.212709 11 12 13 14 15 11 H 0.000000 12 C 2.146724 0.000000 13 H 2.485694 1.083385 0.000000 14 H 3.083296 1.082817 1.818919 0.000000 15 H 2.984656 2.887112 3.754673 3.226309 0.000000 16 H 3.750571 2.332346 2.986797 2.276829 2.078969 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 -0.387064 -1.408899 0.508694 2 6 0 -0.372405 1.410727 0.511175 3 6 0 -1.256376 0.711609 -0.284786 4 6 0 -1.263531 -0.699459 -0.285856 5 1 0 -0.278203 -2.479649 0.398192 6 1 0 -0.254443 2.480991 0.405246 7 1 0 -1.839874 1.232745 -1.043258 8 1 0 -1.851826 -1.213163 -1.045738 9 6 0 1.454100 -0.696794 -0.252100 10 1 0 1.978568 -1.252656 0.514868 11 1 0 1.289721 -1.251040 -1.168278 12 6 0 1.458695 0.684811 -0.255943 13 1 0 1.294733 1.234641 -1.174925 14 1 0 1.989481 1.241672 0.506070 15 1 0 -0.070656 -1.042219 1.480106 16 1 0 -0.058008 1.036711 1.480610 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4001478 3.8665490 2.4563909 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 144.0548556116 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Reaction of Butadiene with Ethylene\cyclohexene_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.000496 0.000000 0.007692 Ang= -0.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112861203774 A.U. after 14 cycles NFock= 13 Conv=0.22D-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 0.000107449 -0.000280964 0.000148127 2 6 -0.000064685 0.000054039 0.000014109 3 6 -0.000085180 0.000108312 0.000063389 4 6 -0.000138262 0.000101534 -0.000212318 5 1 0.000019021 -0.000033125 0.000023429 6 1 0.000028238 -0.000024284 -0.000030351 7 1 -0.000002890 -0.000006626 0.000005305 8 1 -0.000000098 -0.000003701 -0.000013183 9 6 0.000065586 -0.000093332 -0.000068460 10 1 0.000007803 -0.000007356 0.000020780 11 1 -0.000034899 -0.000012205 0.000006508 12 6 0.000016116 0.000073411 -0.000002562 13 1 0.000056909 0.000031828 0.000003278 14 1 -0.000007739 -0.000012313 0.000003972 15 1 0.000048555 0.000058167 0.000005555 16 1 -0.000015924 0.000046615 0.000032423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280964 RMS 0.000073722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000323474 RMS 0.000045549 Search for a saddle point. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10369 0.00162 0.00764 0.01036 0.01170 Eigenvalues --- 0.01810 0.01984 0.02300 0.03000 0.03100 Eigenvalues --- 0.03251 0.03391 0.03827 0.04167 0.04622 Eigenvalues --- 0.04670 0.05055 0.05173 0.05514 0.06758 Eigenvalues --- 0.06983 0.07655 0.09150 0.10717 0.10740 Eigenvalues --- 0.11212 0.13334 0.13797 0.25716 0.25811 Eigenvalues --- 0.25858 0.25892 0.26364 0.26970 0.27104 Eigenvalues --- 0.27659 0.27893 0.28127 0.43771 0.44120 Eigenvalues --- 0.45043 0.66885 Eigenvectors required to have negative eigenvalues: R7 R3 D39 D43 D21 1 -0.57330 -0.55553 -0.18385 0.18053 -0.17303 D6 D20 D5 R14 R5 1 0.16941 -0.16472 0.16164 0.16012 0.13252 RFO step: Lambda0=5.115205953D-09 Lambda=-1.99149398D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00262418 RMS(Int)= 0.00000365 Iteration 2 RMS(Cart)= 0.00000452 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60673 0.00032 0.00000 0.00067 0.00067 2.60741 R2 2.04455 0.00003 0.00000 -0.00004 -0.00004 2.04451 R3 3.99791 0.00003 0.00000 -0.00140 -0.00140 3.99652 R4 2.05121 0.00004 0.00000 0.00022 0.00022 2.05143 R5 2.60736 0.00004 0.00000 0.00003 0.00003 2.60739 R6 2.04458 -0.00002 0.00000 -0.00005 -0.00005 2.04452 R7 3.99459 0.00010 0.00000 0.00164 0.00164 3.99624 R8 2.05150 0.00001 0.00000 -0.00005 -0.00005 2.05144 R9 2.66657 0.00013 0.00000 -0.00008 -0.00008 2.66648 R10 2.05914 -0.00001 0.00000 0.00005 0.00005 2.05918 R11 2.05920 0.00001 0.00000 -0.00001 -0.00001 2.05918 R12 2.04605 0.00002 0.00000 0.00013 0.00013 2.04617 R13 2.04719 0.00001 0.00000 0.00001 0.00001 2.04720 R14 2.61088 0.00014 0.00000 0.00026 0.00025 2.61113 R15 2.04730 0.00000 0.00000 -0.00008 -0.00008 2.04722 R16 2.04623 -0.00001 0.00000 -0.00004 -0.00004 2.04618 A1 2.11074 0.00004 0.00000 0.00050 0.00050 2.11125 A2 1.74438 -0.00003 0.00000 -0.00043 -0.00044 1.74394 A3 2.12582 -0.00003 0.00000 -0.00068 -0.00068 2.12513 A4 1.78117 0.00001 0.00000 0.00037 0.00037 1.78154 A5 1.97838 0.00000 0.00000 0.00021 0.00021 1.97859 A6 1.52522 -0.00002 0.00000 -0.00006 -0.00006 1.52516 A7 2.11133 0.00000 0.00000 -0.00011 -0.00011 2.11123 A8 1.74327 0.00000 0.00000 0.00064 0.00064 1.74390 A9 2.12484 0.00001 0.00000 0.00031 0.00031 2.12515 A10 1.78209 -0.00001 0.00000 -0.00065 -0.00065 1.78144 A11 1.97867 -0.00001 0.00000 -0.00011 -0.00011 1.97856 A12 1.52567 0.00001 0.00000 -0.00026 -0.00025 1.52541 A13 2.10642 0.00001 0.00000 0.00043 0.00043 2.10684 A14 2.09705 0.00000 0.00000 -0.00021 -0.00021 2.09684 A15 2.06577 -0.00002 0.00000 -0.00033 -0.00033 2.06544 A16 2.10672 0.00000 0.00000 0.00013 0.00012 2.10685 A17 2.09699 0.00000 0.00000 -0.00016 -0.00016 2.09684 A18 2.06540 0.00000 0.00000 0.00005 0.00005 2.06545 A19 1.56481 -0.00002 0.00000 -0.00080 -0.00080 1.56401 A20 1.57066 -0.00001 0.00000 0.00127 0.00127 1.57194 A21 1.91823 0.00001 0.00000 -0.00035 -0.00035 1.91788 A22 1.99316 0.00000 0.00000 0.00012 0.00012 1.99327 A23 2.11034 0.00000 0.00000 -0.00014 -0.00014 2.11020 A24 2.10571 0.00000 0.00000 0.00000 0.00000 2.10571 A25 1.91720 0.00003 0.00000 0.00068 0.00068 1.91788 A26 1.57325 -0.00001 0.00000 -0.00112 -0.00111 1.57213 A27 1.56343 0.00000 0.00000 0.00048 0.00048 1.56391 A28 2.10524 0.00001 0.00000 0.00041 0.00041 2.10565 A29 2.11057 -0.00001 0.00000 -0.00032 -0.00032 2.11024 A30 1.99339 -0.00001 0.00000 -0.00014 -0.00014 1.99325 D1 -2.97049 0.00000 0.00000 -0.00139 -0.00139 -2.97188 D2 -0.01131 0.00000 0.00000 -0.00127 -0.00127 -0.01257 D3 -1.03970 0.00001 0.00000 -0.00103 -0.00103 -1.04072 D4 1.91949 0.00001 0.00000 -0.00091 -0.00091 1.91858 D5 0.58542 -0.00004 0.00000 -0.00152 -0.00152 0.58390 D6 -2.73858 -0.00004 0.00000 -0.00140 -0.00140 -2.73998 D7 3.05053 -0.00003 0.00000 0.00375 0.00375 3.05428 D8 -1.23949 -0.00003 0.00000 0.00386 0.00386 -1.23563 D9 0.90425 -0.00002 0.00000 0.00433 0.00433 0.90858 D10 -1.05396 0.00001 0.00000 0.00426 0.00426 -1.04970 D11 0.93921 0.00001 0.00000 0.00437 0.00437 0.94358 D12 3.08295 0.00001 0.00000 0.00484 0.00484 3.08779 D13 0.92401 0.00000 0.00000 0.00448 0.00448 0.92849 D14 2.91718 0.00000 0.00000 0.00459 0.00459 2.92176 D15 -1.22227 0.00001 0.00000 0.00505 0.00505 -1.21721 D16 2.97411 -0.00005 0.00000 -0.00228 -0.00228 2.97183 D17 0.01410 -0.00002 0.00000 -0.00151 -0.00152 0.01259 D18 1.04272 -0.00004 0.00000 -0.00188 -0.00188 1.04084 D19 -1.91729 -0.00001 0.00000 -0.00112 -0.00112 -1.91841 D20 -0.58203 -0.00005 0.00000 -0.00204 -0.00204 -0.58407 D21 2.74114 -0.00002 0.00000 -0.00128 -0.00128 2.73987 D22 -0.91442 0.00000 0.00000 0.00524 0.00524 -0.90918 D23 1.22969 0.00001 0.00000 0.00537 0.00537 1.23506 D24 -3.06011 0.00000 0.00000 0.00524 0.00524 -3.05488 D25 -3.09366 0.00000 0.00000 0.00535 0.00535 -3.08831 D26 -0.94956 0.00001 0.00000 0.00548 0.00548 -0.94408 D27 1.04383 0.00000 0.00000 0.00535 0.00535 1.04917 D28 1.21112 0.00001 0.00000 0.00555 0.00555 1.21667 D29 -2.92796 0.00002 0.00000 0.00568 0.00568 -2.92228 D30 -0.93457 0.00001 0.00000 0.00554 0.00554 -0.92903 D31 -0.00001 0.00000 0.00000 0.00006 0.00006 0.00005 D32 -2.96243 0.00000 0.00000 -0.00003 -0.00003 -2.96246 D33 2.96319 -0.00002 0.00000 -0.00068 -0.00068 2.96251 D34 0.00077 -0.00002 0.00000 -0.00077 -0.00077 0.00000 D35 0.00581 -0.00003 0.00000 -0.00547 -0.00547 0.00034 D36 -1.78339 -0.00004 0.00000 -0.00473 -0.00473 -1.78812 D37 1.78524 -0.00001 0.00000 -0.00456 -0.00456 1.78069 D38 -1.77597 -0.00001 0.00000 -0.00414 -0.00414 -1.78011 D39 2.71801 -0.00002 0.00000 -0.00340 -0.00340 2.71460 D40 0.00346 0.00001 0.00000 -0.00323 -0.00323 0.00023 D41 1.79269 -0.00002 0.00000 -0.00410 -0.00410 1.78859 D42 0.00349 -0.00003 0.00000 -0.00336 -0.00336 0.00013 D43 -2.71106 -0.00001 0.00000 -0.00318 -0.00318 -2.71425 Item Value Threshold Converged? Maximum Force 0.000323 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.008824 0.001800 NO RMS Displacement 0.002624 0.001200 NO Predicted change in Energy=-9.931834D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.858453 -0.647055 0.040298 2 6 0 -0.853648 2.173408 0.041137 3 6 0 -1.749552 1.470458 -0.737959 4 6 0 -1.751938 0.059417 -0.738403 5 1 0 -0.748649 -1.717645 -0.070621 6 1 0 -0.740215 3.243693 -0.069158 7 1 0 -2.348268 1.988999 -1.486320 8 1 0 -2.352402 -0.456633 -1.487085 9 6 0 0.964954 0.069559 -0.756136 10 1 0 1.505200 -0.487504 -0.000989 11 1 0 0.783854 -0.482316 -1.670599 12 6 0 0.967113 1.451311 -0.756005 13 1 0 0.787616 2.003879 -1.670381 14 1 0 1.509259 2.006583 -0.000894 15 1 0 -0.524784 -0.277712 1.005034 16 1 0 -0.521288 1.802413 1.005697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.820467 0.000000 3 C 2.425613 1.379773 0.000000 4 C 1.379780 2.425606 1.411043 0.000000 5 H 1.081907 3.894073 3.407513 2.147200 0.000000 6 H 3.894082 1.081916 2.147189 3.407505 4.961345 7 H 3.391001 2.144998 1.089674 2.153666 4.278105 8 H 2.145004 3.390994 2.153670 1.089674 2.483655 9 C 2.114865 2.892945 3.054732 2.716968 2.569137 10 H 2.369392 3.556176 3.869128 3.384058 2.568644 11 H 2.377284 3.558696 3.331860 2.755486 2.536638 12 C 2.893083 2.114717 2.716793 3.054655 3.668224 13 H 3.558570 2.377347 2.755208 3.331494 4.332330 14 H 3.556620 2.369161 3.383865 3.869209 4.355787 15 H 1.085571 2.654286 2.755753 2.158503 1.811231 16 H 2.654349 1.085577 2.158510 2.755798 3.687949 6 7 8 9 10 6 H 0.000000 7 H 2.483634 0.000000 8 H 4.278093 2.445635 0.000000 9 C 3.668060 3.898057 3.437443 0.000000 10 H 4.355268 4.815442 4.134069 1.082789 0.000000 11 H 4.332498 3.993938 3.141725 1.083331 1.818781 12 C 2.568922 3.437182 3.897936 1.381753 2.149090 13 H 2.536793 3.141316 3.993423 2.146832 3.083632 14 H 2.568118 4.133680 4.815456 2.149120 2.494090 15 H 3.687898 3.830132 3.095619 2.332731 2.275287 16 H 1.811223 3.095613 3.830174 2.883705 3.219284 11 12 13 14 15 11 H 0.000000 12 C 2.146853 0.000000 13 H 2.486198 1.083344 0.000000 14 H 3.083625 1.082794 1.818781 0.000000 15 H 2.985532 2.883840 3.753118 3.219817 0.000000 16 H 3.753125 2.332854 2.985836 2.275529 2.080128 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 -0.380092 -1.410195 0.509703 2 6 0 -0.379268 1.410272 0.509842 3 6 0 -1.259986 0.705861 -0.285089 4 6 0 -1.260379 -0.705182 -0.285183 5 1 0 -0.266801 -2.480657 0.401081 6 1 0 -0.265369 2.480688 0.401312 7 1 0 -1.845835 1.223367 -1.044272 8 1 0 -1.846516 -1.222268 -1.044429 9 6 0 1.456373 -0.691211 -0.253915 10 1 0 1.983694 -1.247320 0.511009 11 1 0 1.292572 -1.243573 -1.171341 12 6 0 1.456587 0.690542 -0.254130 13 1 0 1.292834 1.242625 -1.171749 14 1 0 1.984244 1.246769 0.510482 15 1 0 -0.064397 -1.040137 1.480197 16 1 0 -0.063838 1.039991 1.480343 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991545 3.8661915 2.4557354 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 144.0475616738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Reaction of Butadiene with Ethylene\cyclohexene_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000148 -0.000014 -0.002139 Ang= 0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860197897 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030116 0.000022137 0.000006033 2 6 -0.000023082 -0.000007105 0.000012617 3 6 0.000016235 0.000082425 -0.000002923 4 6 0.000023989 -0.000093372 0.000008106 5 1 0.000004348 0.000002196 -0.000011704 6 1 0.000001143 -0.000002203 -0.000009835 7 1 -0.000006219 0.000003766 0.000005113 8 1 -0.000005855 -0.000003354 0.000005426 9 6 0.000008836 0.000016862 -0.000007594 10 1 0.000000770 0.000001939 0.000000169 11 1 0.000001621 -0.000002736 0.000001627 12 6 0.000007923 -0.000013484 -0.000010176 13 1 0.000004584 0.000002178 0.000004824 14 1 0.000001396 -0.000006198 0.000000885 15 1 -0.000004513 -0.000006681 0.000001357 16 1 -0.000001061 0.000003629 -0.000003927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093372 RMS 0.000020408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073658 RMS 0.000009409 Search for a saddle point. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10277 0.00136 0.00758 0.00850 0.01054 Eigenvalues --- 0.01786 0.01898 0.02304 0.03003 0.03088 Eigenvalues --- 0.03207 0.03391 0.03817 0.04171 0.04632 Eigenvalues --- 0.04671 0.05051 0.05173 0.05485 0.06758 Eigenvalues --- 0.06987 0.07657 0.09159 0.10677 0.10740 Eigenvalues --- 0.11214 0.13334 0.13379 0.25714 0.25811 Eigenvalues --- 0.25856 0.25892 0.26357 0.26970 0.27127 Eigenvalues --- 0.27677 0.27893 0.28128 0.43643 0.44109 Eigenvalues --- 0.44974 0.66290 Eigenvectors required to have negative eigenvalues: R7 R3 D39 D43 D21 1 -0.57016 -0.56071 -0.18740 0.18259 -0.16845 D6 R14 D20 D5 R5 1 0.16664 0.15956 -0.15933 0.15926 0.13128 RFO step: Lambda0=7.704165146D-09 Lambda=-3.62546129D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021474 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60741 -0.00003 0.00000 -0.00004 -0.00004 2.60737 R2 2.04451 0.00000 0.00000 0.00003 0.00003 2.04453 R3 3.99652 0.00001 0.00000 -0.00021 -0.00021 3.99631 R4 2.05143 0.00000 0.00000 -0.00002 -0.00002 2.05141 R5 2.60739 -0.00002 0.00000 -0.00001 -0.00001 2.60738 R6 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 R7 3.99624 0.00002 0.00000 0.00005 0.00005 3.99629 R8 2.05144 -0.00001 0.00000 -0.00003 -0.00003 2.05141 R9 2.66648 0.00007 0.00000 0.00008 0.00008 2.66656 R10 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R11 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05918 R12 2.04617 0.00000 0.00000 0.00001 0.00001 2.04619 R13 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R14 2.61113 -0.00001 0.00000 0.00001 0.00001 2.61114 R15 2.04722 0.00000 0.00000 -0.00003 -0.00003 2.04720 R16 2.04618 0.00000 0.00000 0.00000 0.00000 2.04618 A1 2.11125 0.00000 0.00000 -0.00010 -0.00010 2.11115 A2 1.74394 0.00000 0.00000 0.00004 0.00004 1.74398 A3 2.12513 0.00000 0.00000 0.00008 0.00008 2.12522 A4 1.78154 0.00000 0.00000 -0.00015 -0.00015 1.78139 A5 1.97859 0.00000 0.00000 0.00000 0.00000 1.97859 A6 1.52516 0.00000 0.00000 0.00018 0.00018 1.52534 A7 2.11123 0.00000 0.00000 -0.00008 -0.00008 2.11115 A8 1.74390 0.00000 0.00000 0.00008 0.00008 1.74399 A9 2.12515 0.00000 0.00000 0.00004 0.00004 2.12519 A10 1.78144 0.00000 0.00000 -0.00008 -0.00008 1.78137 A11 1.97856 0.00000 0.00000 0.00006 0.00006 1.97862 A12 1.52541 0.00000 0.00000 -0.00006 -0.00006 1.52535 A13 2.10684 -0.00001 0.00000 0.00000 0.00000 2.10684 A14 2.09684 0.00000 0.00000 0.00001 0.00001 2.09685 A15 2.06544 0.00001 0.00000 0.00001 0.00001 2.06546 A16 2.10685 0.00000 0.00000 -0.00001 -0.00001 2.10684 A17 2.09684 0.00000 0.00000 0.00002 0.00002 2.09686 A18 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A19 1.56401 0.00000 0.00000 -0.00003 -0.00003 1.56398 A20 1.57194 0.00000 0.00000 0.00012 0.00012 1.57205 A21 1.91788 0.00000 0.00000 0.00001 0.00001 1.91789 A22 1.99327 0.00000 0.00000 -0.00002 -0.00002 1.99326 A23 2.11020 0.00000 0.00000 -0.00004 -0.00004 2.11016 A24 2.10571 0.00000 0.00000 0.00002 0.00002 2.10573 A25 1.91788 0.00000 0.00000 0.00001 0.00001 1.91788 A26 1.57213 0.00000 0.00000 -0.00007 -0.00007 1.57206 A27 1.56391 0.00000 0.00000 0.00009 0.00009 1.56400 A28 2.10565 0.00000 0.00000 0.00007 0.00007 2.10573 A29 2.11024 0.00000 0.00000 -0.00010 -0.00010 2.11015 A30 1.99325 0.00000 0.00000 0.00002 0.00002 1.99326 D1 -2.97188 0.00001 0.00000 0.00024 0.00024 -2.97164 D2 -0.01257 0.00001 0.00000 0.00030 0.00030 -0.01228 D3 -1.04072 0.00000 0.00000 0.00004 0.00004 -1.04069 D4 1.91858 0.00000 0.00000 0.00010 0.00010 1.91868 D5 0.58390 0.00001 0.00000 0.00029 0.00029 0.58420 D6 -2.73998 0.00001 0.00000 0.00035 0.00035 -2.73962 D7 3.05428 0.00000 0.00000 0.00026 0.00026 3.05454 D8 -1.23563 0.00000 0.00000 0.00024 0.00024 -1.23539 D9 0.90858 0.00001 0.00000 0.00032 0.00032 0.90890 D10 -1.04970 0.00000 0.00000 0.00011 0.00011 -1.04959 D11 0.94358 0.00000 0.00000 0.00009 0.00009 0.94367 D12 3.08779 0.00000 0.00000 0.00017 0.00017 3.08796 D13 0.92849 0.00000 0.00000 0.00014 0.00014 0.92863 D14 2.92176 0.00000 0.00000 0.00012 0.00012 2.92189 D15 -1.21721 0.00000 0.00000 0.00020 0.00020 -1.21701 D16 2.97183 0.00000 0.00000 -0.00015 -0.00015 2.97169 D17 0.01259 -0.00001 0.00000 -0.00027 -0.00027 0.01232 D18 1.04084 0.00000 0.00000 -0.00008 -0.00008 1.04076 D19 -1.91841 0.00000 0.00000 -0.00020 -0.00020 -1.91861 D20 -0.58407 0.00000 0.00000 -0.00007 -0.00007 -0.58414 D21 2.73987 0.00000 0.00000 -0.00019 -0.00019 2.73968 D22 -0.90918 0.00000 0.00000 0.00038 0.00038 -0.90879 D23 1.23506 0.00000 0.00000 0.00043 0.00043 1.23549 D24 -3.05488 0.00000 0.00000 0.00045 0.00045 -3.05443 D25 -3.08831 0.00000 0.00000 0.00046 0.00046 -3.08785 D26 -0.94408 0.00000 0.00000 0.00051 0.00051 -0.94356 D27 1.04917 0.00000 0.00000 0.00053 0.00053 1.04970 D28 1.21667 0.00000 0.00000 0.00042 0.00042 1.21709 D29 -2.92228 0.00000 0.00000 0.00047 0.00047 -2.92181 D30 -0.92903 0.00000 0.00000 0.00048 0.00048 -0.92854 D31 0.00005 0.00000 0.00000 -0.00012 -0.00012 -0.00006 D32 -2.96246 0.00000 0.00000 -0.00018 -0.00018 -2.96264 D33 2.96251 0.00000 0.00000 0.00000 0.00000 2.96251 D34 0.00000 0.00000 0.00000 -0.00006 -0.00006 -0.00006 D35 0.00034 0.00000 0.00000 -0.00041 -0.00041 -0.00007 D36 -1.78812 0.00000 0.00000 -0.00036 -0.00036 -1.78848 D37 1.78069 0.00000 0.00000 -0.00034 -0.00034 1.78034 D38 -1.78011 0.00000 0.00000 -0.00036 -0.00036 -1.78047 D39 2.71460 0.00000 0.00000 -0.00031 -0.00031 2.71430 D40 0.00023 0.00000 0.00000 -0.00029 -0.00029 -0.00006 D41 1.78859 0.00000 0.00000 -0.00024 -0.00024 1.78835 D42 0.00013 0.00000 0.00000 -0.00019 -0.00019 -0.00006 D43 -2.71425 0.00000 0.00000 -0.00017 -0.00017 -2.71442 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000732 0.001800 YES RMS Displacement 0.000215 0.001200 YES Predicted change in Energy=-1.427521D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,9) 2.1149 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0856 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3798 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0819 -DE/DX = 0.0 ! ! R7 R(2,12) 2.1147 -DE/DX = 0.0 ! ! R8 R(2,16) 1.0856 -DE/DX = 0.0 ! ! R9 R(3,4) 1.411 -DE/DX = 0.0001 ! ! R10 R(3,7) 1.0897 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0897 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0828 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0833 -DE/DX = 0.0 ! ! R14 R(9,12) 1.3818 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0833 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0828 -DE/DX = 0.0 ! ! A1 A(4,1,5) 120.9655 -DE/DX = 0.0 ! ! A2 A(4,1,9) 99.9207 -DE/DX = 0.0 ! ! A3 A(4,1,15) 121.7613 -DE/DX = 0.0 ! ! A4 A(5,1,9) 102.0748 -DE/DX = 0.0 ! ! A5 A(5,1,15) 113.3649 -DE/DX = 0.0 ! ! A6 A(9,1,15) 87.3851 -DE/DX = 0.0 ! ! A7 A(3,2,6) 120.9644 -DE/DX = 0.0 ! ! A8 A(3,2,12) 99.9184 -DE/DX = 0.0 ! ! A9 A(3,2,16) 121.762 -DE/DX = 0.0 ! ! A10 A(6,2,12) 102.0693 -DE/DX = 0.0 ! ! A11 A(6,2,16) 113.363 -DE/DX = 0.0 ! ! A12 A(12,2,16) 87.3997 -DE/DX = 0.0 ! ! A13 A(2,3,4) 120.7133 -DE/DX = 0.0 ! ! A14 A(2,3,7) 120.1399 -DE/DX = 0.0 ! ! A15 A(4,3,7) 118.3413 -DE/DX = 0.0 ! ! A16 A(1,4,3) 120.7134 -DE/DX = 0.0 ! ! A17 A(1,4,8) 120.1398 -DE/DX = 0.0 ! ! A18 A(3,4,8) 118.3417 -DE/DX = 0.0 ! ! A19 A(1,9,10) 89.6113 -DE/DX = 0.0 ! ! A20 A(1,9,11) 90.0653 -DE/DX = 0.0 ! ! A21 A(1,9,12) 109.8865 -DE/DX = 0.0 ! ! A22 A(10,9,11) 114.2062 -DE/DX = 0.0 ! ! A23 A(10,9,12) 120.9055 -DE/DX = 0.0 ! ! A24 A(11,9,12) 120.6482 -DE/DX = 0.0 ! ! A25 A(2,12,9) 109.8862 -DE/DX = 0.0 ! ! A26 A(2,12,13) 90.0765 -DE/DX = 0.0 ! ! A27 A(2,12,14) 89.6053 -DE/DX = 0.0 ! ! A28 A(9,12,13) 120.6451 -DE/DX = 0.0 ! ! A29 A(9,12,14) 120.9081 -DE/DX = 0.0 ! ! A30 A(13,12,14) 114.2047 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) -170.2761 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) -0.7205 -DE/DX = 0.0 ! ! D3 D(9,1,4,3) -59.6291 -DE/DX = 0.0 ! ! D4 D(9,1,4,8) 109.9265 -DE/DX = 0.0 ! ! D5 D(15,1,4,3) 33.4552 -DE/DX = 0.0 ! ! D6 D(15,1,4,8) -156.9892 -DE/DX = 0.0 ! ! D7 D(4,1,9,10) 174.9973 -DE/DX = 0.0 ! ! D8 D(4,1,9,11) -70.7964 -DE/DX = 0.0 ! ! D9 D(4,1,9,12) 52.0578 -DE/DX = 0.0 ! ! D10 D(5,1,9,10) -60.1433 -DE/DX = 0.0 ! ! D11 D(5,1,9,11) 54.0631 -DE/DX = 0.0 ! ! D12 D(5,1,9,12) 176.9173 -DE/DX = 0.0 ! ! D13 D(15,1,9,10) 53.1983 -DE/DX = 0.0 ! ! D14 D(15,1,9,11) 167.4046 -DE/DX = 0.0 ! ! D15 D(15,1,9,12) -69.7412 -DE/DX = 0.0 ! ! D16 D(6,2,3,4) 170.2735 -DE/DX = 0.0 ! ! D17 D(6,2,3,7) 0.7213 -DE/DX = 0.0 ! ! D18 D(12,2,3,4) 59.6356 -DE/DX = 0.0 ! ! D19 D(12,2,3,7) -109.9166 -DE/DX = 0.0 ! ! D20 D(16,2,3,4) -33.465 -DE/DX = 0.0 ! ! D21 D(16,2,3,7) 156.9828 -DE/DX = 0.0 ! ! D22 D(3,2,12,9) -52.0919 -DE/DX = 0.0 ! ! D23 D(3,2,12,13) 70.7637 -DE/DX = 0.0 ! ! D24 D(3,2,12,14) -175.0315 -DE/DX = 0.0 ! ! D25 D(6,2,12,9) -176.9472 -DE/DX = 0.0 ! ! D26 D(6,2,12,13) -54.0916 -DE/DX = 0.0 ! ! D27 D(6,2,12,14) 60.1131 -DE/DX = 0.0 ! ! D28 D(16,2,12,9) 69.7103 -DE/DX = 0.0 ! ! D29 D(16,2,12,13) -167.4341 -DE/DX = 0.0 ! ! D30 D(16,2,12,14) -53.2293 -DE/DX = 0.0 ! ! D31 D(2,3,4,1) 0.003 -DE/DX = 0.0 ! ! D32 D(2,3,4,8) -169.7364 -DE/DX = 0.0 ! ! D33 D(7,3,4,1) 169.7393 -DE/DX = 0.0 ! ! D34 D(7,3,4,8) -0.0002 -DE/DX = 0.0 ! ! D35 D(1,9,12,2) 0.0197 -DE/DX = 0.0 ! ! D36 D(1,9,12,13) -102.4519 -DE/DX = 0.0 ! ! D37 D(1,9,12,14) 102.0258 -DE/DX = 0.0 ! ! D38 D(10,9,12,2) -101.9931 -DE/DX = 0.0 ! ! D39 D(10,9,12,13) 155.5353 -DE/DX = 0.0 ! ! D40 D(10,9,12,14) 0.0131 -DE/DX = 0.0 ! ! D41 D(11,9,12,2) 102.4788 -DE/DX = 0.0 ! ! D42 D(11,9,12,13) 0.0072 -DE/DX = 0.0 ! ! D43 D(11,9,12,14) -155.515 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.858453 -0.647055 0.040298 2 6 0 -0.853648 2.173408 0.041137 3 6 0 -1.749552 1.470458 -0.737959 4 6 0 -1.751938 0.059417 -0.738403 5 1 0 -0.748649 -1.717645 -0.070621 6 1 0 -0.740215 3.243693 -0.069158 7 1 0 -2.348268 1.988999 -1.486320 8 1 0 -2.352402 -0.456633 -1.487085 9 6 0 0.964954 0.069559 -0.756136 10 1 0 1.505200 -0.487504 -0.000989 11 1 0 0.783854 -0.482316 -1.670599 12 6 0 0.967113 1.451311 -0.756005 13 1 0 0.787616 2.003879 -1.670381 14 1 0 1.509259 2.006583 -0.000894 15 1 0 -0.524784 -0.277712 1.005034 16 1 0 -0.521288 1.802413 1.005697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.820467 0.000000 3 C 2.425613 1.379773 0.000000 4 C 1.379780 2.425606 1.411043 0.000000 5 H 1.081907 3.894073 3.407513 2.147200 0.000000 6 H 3.894082 1.081916 2.147189 3.407505 4.961345 7 H 3.391001 2.144998 1.089674 2.153666 4.278105 8 H 2.145004 3.390994 2.153670 1.089674 2.483655 9 C 2.114865 2.892945 3.054732 2.716968 2.569137 10 H 2.369392 3.556176 3.869128 3.384058 2.568644 11 H 2.377284 3.558696 3.331860 2.755486 2.536638 12 C 2.893083 2.114717 2.716793 3.054655 3.668224 13 H 3.558570 2.377347 2.755208 3.331494 4.332330 14 H 3.556620 2.369161 3.383865 3.869209 4.355787 15 H 1.085571 2.654286 2.755753 2.158503 1.811231 16 H 2.654349 1.085577 2.158510 2.755798 3.687949 6 7 8 9 10 6 H 0.000000 7 H 2.483634 0.000000 8 H 4.278093 2.445635 0.000000 9 C 3.668060 3.898057 3.437443 0.000000 10 H 4.355268 4.815442 4.134069 1.082789 0.000000 11 H 4.332498 3.993938 3.141725 1.083331 1.818781 12 C 2.568922 3.437182 3.897936 1.381753 2.149090 13 H 2.536793 3.141316 3.993423 2.146832 3.083632 14 H 2.568118 4.133680 4.815456 2.149120 2.494090 15 H 3.687898 3.830132 3.095619 2.332731 2.275287 16 H 1.811223 3.095613 3.830174 2.883705 3.219284 11 12 13 14 15 11 H 0.000000 12 C 2.146853 0.000000 13 H 2.486198 1.083344 0.000000 14 H 3.083625 1.082794 1.818781 0.000000 15 H 2.985532 2.883840 3.753118 3.219817 0.000000 16 H 3.753125 2.332854 2.985836 2.275529 2.080128 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 -0.380092 -1.410195 0.509703 2 6 0 -0.379268 1.410272 0.509842 3 6 0 -1.259986 0.705861 -0.285089 4 6 0 -1.260379 -0.705182 -0.285183 5 1 0 -0.266801 -2.480657 0.401081 6 1 0 -0.265369 2.480688 0.401312 7 1 0 -1.845835 1.223367 -1.044272 8 1 0 -1.846516 -1.222268 -1.044429 9 6 0 1.456373 -0.691211 -0.253915 10 1 0 1.983694 -1.247320 0.511009 11 1 0 1.292572 -1.243573 -1.171341 12 6 0 1.456587 0.690542 -0.254130 13 1 0 1.292834 1.242625 -1.171749 14 1 0 1.984244 1.246769 0.510482 15 1 0 -0.064397 -1.040137 1.480197 16 1 0 -0.063838 1.039991 1.480343 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991545 3.8661915 2.4557354 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05767 -0.95267 -0.92621 -0.80598 -0.75184 Alpha occ. eigenvalues -- -0.65650 -0.61927 -0.58826 -0.53048 -0.51235 Alpha occ. eigenvalues -- -0.50174 -0.46228 -0.46104 -0.44024 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32534 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09826 0.18495 0.19365 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23826 0.23972 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05767 -0.95267 -0.92621 -0.80598 -0.75184 1 1 C 1S 0.34933 -0.08934 0.47058 0.36869 -0.04136 2 1PX -0.04144 0.11780 -0.05602 0.05844 0.16474 3 1PY 0.09849 -0.03985 -0.01110 -0.08494 -0.02309 4 1PZ -0.05784 0.03548 -0.05757 0.12103 0.05070 5 2 C 1S 0.34937 -0.08922 -0.47058 0.36869 0.04134 6 1PX -0.04150 0.11783 0.05604 0.05848 -0.16477 7 1PY -0.09846 0.03978 -0.01115 0.08490 -0.02304 8 1PZ -0.05786 0.03546 0.05757 0.12105 -0.05066 9 3 C 1S 0.42082 -0.30396 -0.28785 -0.26960 0.18318 10 1PX 0.08916 0.01589 -0.08316 0.14992 -0.01600 11 1PY -0.06856 0.06947 -0.20464 0.20389 0.12112 12 1PZ 0.05900 -0.01160 -0.06471 0.17743 0.00873 13 4 C 1S 0.42079 -0.30403 0.28782 -0.26959 -0.18316 14 1PX 0.08919 0.01583 0.08305 0.14980 0.01605 15 1PY 0.06852 -0.06943 -0.20470 -0.20400 0.12114 16 1PZ 0.05900 -0.01162 0.06470 0.17740 -0.00869 17 5 H 1S 0.12142 -0.01631 0.22680 0.21653 0.00732 18 6 H 1S 0.12144 -0.01625 -0.22680 0.21652 -0.00736 19 7 H 1S 0.13874 -0.12360 -0.13520 -0.18305 0.11909 20 8 H 1S 0.13873 -0.12363 0.13518 -0.18305 -0.11909 21 9 C 1S 0.27699 0.50620 0.11942 -0.12800 0.40901 22 1PX -0.04592 0.04486 -0.03283 -0.05738 0.03689 23 1PY 0.06287 0.14402 -0.08513 -0.08312 -0.27845 24 1PZ 0.01254 -0.00512 0.01092 0.06220 -0.00314 25 10 H 1S 0.11318 0.21068 0.07935 -0.01904 0.28972 26 11 H 1S 0.11890 0.19664 0.08211 -0.05941 0.27196 27 12 C 1S 0.27701 0.50621 -0.11927 -0.12802 -0.40901 28 1PX -0.04595 0.04481 0.03281 -0.05735 -0.03699 29 1PY -0.06283 -0.14402 -0.08520 0.08315 -0.27844 30 1PZ 0.01257 -0.00508 -0.01093 0.06220 0.00324 31 13 H 1S 0.11892 0.19665 -0.08204 -0.05944 -0.27195 32 14 H 1S 0.11319 0.21069 -0.07930 -0.01904 -0.28973 33 15 H 1S 0.16153 -0.00775 0.17524 0.23630 0.03397 34 16 H 1S 0.16154 -0.00771 -0.17522 0.23630 -0.03393 6 7 8 9 10 O O O O O Eigenvalues -- -0.65650 -0.61927 -0.58826 -0.53048 -0.51235 1 1 C 1S -0.23981 0.06011 -0.00920 -0.00423 0.02875 2 1PX -0.14985 -0.01560 0.08307 0.24091 0.00972 3 1PY 0.11927 -0.34622 -0.09872 -0.04824 -0.04929 4 1PZ -0.25300 -0.15536 0.15888 0.30683 0.14770 5 2 C 1S 0.23980 0.06015 -0.00927 -0.00422 0.02879 6 1PX 0.14992 -0.01540 0.08315 0.24093 0.00967 7 1PY 0.11911 0.34627 0.09866 0.04810 0.04877 8 1PZ 0.25308 -0.15527 0.15880 0.30686 0.14789 9 3 C 1S -0.28060 0.00136 0.02509 -0.01992 -0.01972 10 1PX 0.07037 -0.13013 -0.20765 -0.18654 -0.14015 11 1PY -0.16670 0.29728 -0.03799 -0.28604 0.05534 12 1PZ 0.11741 -0.23165 -0.13235 -0.16020 -0.07073 13 4 C 1S 0.28062 0.00141 0.02503 -0.01991 -0.01981 14 1PX -0.07049 -0.13030 -0.20759 -0.18638 -0.14028 15 1PY -0.16659 -0.29720 0.03816 0.28616 -0.05525 16 1PZ -0.11741 -0.23171 -0.13229 -0.16017 -0.07092 17 5 H 1S -0.18749 0.26312 0.05772 0.03529 0.03410 18 6 H 1S 0.18744 0.26316 0.05769 0.03531 0.03372 19 7 H 1S -0.25962 0.24392 0.13830 0.04722 0.10216 20 8 H 1S 0.25961 0.24396 0.13822 0.04723 0.10224 21 9 C 1S 0.14376 0.01038 -0.00305 -0.02076 0.02205 22 1PX 0.03183 0.00560 0.20019 -0.10994 -0.11556 23 1PY -0.09363 -0.09574 -0.04462 -0.19068 0.56147 24 1PZ -0.04963 -0.13623 0.42620 -0.22201 -0.02992 25 10 H 1S 0.07766 -0.02114 0.28216 -0.07464 -0.25520 26 11 H 1S 0.12466 0.11914 -0.24211 0.19870 -0.17013 27 12 C 1S -0.14376 0.01031 -0.00302 -0.02074 0.02209 28 1PX -0.03180 0.00561 0.20026 -0.10986 -0.11574 29 1PY -0.09365 0.09565 0.04471 0.19065 -0.56143 30 1PZ 0.04980 -0.13621 0.42616 -0.22204 -0.02972 31 13 H 1S -0.12476 0.11905 -0.24209 0.19870 -0.17011 32 14 H 1S -0.07760 -0.02115 0.28217 -0.07459 -0.25519 33 15 H 1S -0.24388 -0.14808 0.10468 0.23686 0.10511 34 16 H 1S 0.24393 -0.14803 0.10459 0.23687 0.10534 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46228 -0.46104 -0.44024 -0.42925 1 1 C 1S 0.05078 0.00679 -0.05270 -0.00572 -0.01051 2 1PX -0.08730 0.31338 0.11248 0.07411 0.10610 3 1PY 0.48472 -0.04626 0.01175 0.32987 0.05705 4 1PZ 0.11759 -0.22500 0.29566 0.03730 0.23682 5 2 C 1S -0.05076 0.00725 0.05263 -0.00575 0.01051 6 1PX 0.08759 0.31249 -0.11511 0.07407 -0.10599 7 1PY 0.48470 0.04614 0.01129 -0.33000 0.05686 8 1PZ -0.11743 -0.22752 -0.29368 0.03763 -0.23679 9 3 C 1S -0.06365 -0.02341 -0.06551 -0.04693 -0.02031 10 1PX -0.14288 0.28578 0.24984 0.04220 0.14719 11 1PY 0.00417 -0.18475 -0.02458 0.38718 0.00548 12 1PZ -0.20143 -0.27539 0.20778 -0.19838 0.13758 13 4 C 1S 0.06362 -0.02284 0.06566 -0.04698 0.02028 14 1PX 0.14276 0.28374 -0.25229 0.04223 -0.14715 15 1PY 0.00397 0.18440 -0.02623 -0.38717 0.00529 16 1PZ 0.20135 -0.27710 -0.20557 -0.19821 -0.13772 17 5 H 1S -0.34731 0.08457 -0.05426 -0.26968 -0.06269 18 6 H 1S 0.34733 0.08499 0.05341 -0.26979 0.06247 19 7 H 1S 0.12707 -0.05551 -0.27225 0.22267 -0.16188 20 8 H 1S -0.12696 -0.05319 0.27287 0.22239 0.16205 21 9 C 1S 0.02234 -0.01005 -0.00106 -0.00360 -0.00034 22 1PX 0.00014 -0.30277 0.12038 -0.16821 -0.15856 23 1PY -0.00322 0.03419 0.00169 -0.10857 0.00096 24 1PZ 0.04541 0.19070 0.26913 0.04924 -0.37570 25 10 H 1S 0.03478 -0.02410 0.20559 0.00888 -0.28236 26 11 H 1S -0.02455 -0.09250 -0.19947 0.03130 0.27937 27 12 C 1S -0.02233 -0.01006 0.00114 -0.00358 0.00033 28 1PX -0.00034 -0.30382 -0.11801 -0.16821 0.15852 29 1PY -0.00381 -0.03404 0.00198 0.10865 0.00100 30 1PZ -0.04546 0.18848 -0.27069 0.04911 0.37571 31 13 H 1S 0.02438 -0.09084 0.20026 0.03139 -0.27941 32 14 H 1S -0.03507 -0.02587 -0.20539 0.00880 0.28232 33 15 H 1S 0.18672 -0.09033 0.20090 0.15845 0.18462 34 16 H 1S -0.18662 -0.09204 -0.20002 0.15872 -0.18450 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32534 0.01731 0.03067 0.09826 1 1 C 1S 0.05771 0.04423 0.08129 -0.01817 0.04924 2 1PX 0.46822 0.03334 0.47988 0.03052 0.34798 3 1PY 0.15999 0.03759 0.14448 -0.00636 0.09803 4 1PZ -0.26430 0.04358 -0.28366 -0.02171 -0.17990 5 2 C 1S -0.05736 0.04471 0.08129 0.01826 -0.04925 6 1PX -0.46780 0.03713 0.47979 -0.02997 -0.34799 7 1PY 0.15993 -0.03890 -0.14472 -0.00651 0.09823 8 1PZ 0.26461 0.04140 -0.28367 0.02135 0.17994 9 3 C 1S -0.00047 -0.00638 0.00428 -0.01678 -0.05369 10 1PX -0.20523 0.34265 -0.22912 0.34351 0.30377 11 1PY 0.03523 -0.02207 0.04740 -0.00935 -0.00302 12 1PZ 0.25287 -0.29757 0.20917 -0.29229 -0.29852 13 4 C 1S 0.00043 -0.00638 0.00426 0.01679 0.05368 14 1PX 0.20810 0.34095 -0.22880 -0.34376 -0.30378 15 1PY 0.03533 0.02163 -0.04729 -0.00924 -0.00287 16 1PZ -0.25532 -0.29548 0.20886 0.29252 0.29849 17 5 H 1S -0.04133 -0.00854 -0.00712 -0.00186 0.02124 18 6 H 1S 0.04127 -0.00887 -0.00712 0.00187 -0.02125 19 7 H 1S -0.05368 0.00687 0.03351 0.01101 0.00104 20 8 H 1S 0.05373 0.00643 0.03352 -0.01097 -0.00105 21 9 C 1S -0.02588 -0.07500 -0.04538 0.07006 -0.05845 22 1PX -0.21596 0.47830 0.21439 -0.48711 0.34844 23 1PY 0.02318 0.09979 0.04213 -0.07013 0.05620 24 1PZ 0.10821 -0.18624 -0.09094 0.19697 -0.14644 25 10 H 1S -0.05218 -0.00985 -0.04850 -0.04306 -0.00081 26 11 H 1S -0.07578 -0.02322 -0.04273 -0.03131 0.00195 27 12 C 1S 0.02527 -0.07522 -0.04530 -0.07013 0.05847 28 1PX 0.21984 0.47642 0.21374 0.48730 -0.34843 29 1PY 0.02225 -0.10019 -0.04215 -0.07041 0.05637 30 1PZ -0.10971 -0.18541 -0.09075 -0.19712 0.14652 31 13 H 1S 0.07556 -0.02379 -0.04274 0.03123 -0.00193 32 14 H 1S 0.05215 -0.01032 -0.04859 0.04304 0.00080 33 15 H 1S 0.00699 0.09700 -0.01196 -0.07273 -0.01731 34 16 H 1S -0.00620 0.09705 -0.01206 0.07272 0.01732 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19365 0.20970 0.21010 0.21629 1 1 C 1S 0.03959 -0.14399 -0.02936 -0.01847 0.14563 2 1PX -0.12991 0.22018 0.00116 0.00915 -0.10929 3 1PY 0.22598 -0.08925 0.00168 -0.03994 0.40400 4 1PZ -0.02707 0.31192 -0.00558 -0.01827 0.07972 5 2 C 1S -0.03959 -0.14400 0.02911 -0.01885 0.14549 6 1PX 0.13007 0.22023 -0.00103 0.00921 -0.10935 7 1PY 0.22595 0.08908 0.00218 0.03991 -0.40399 8 1PZ 0.02710 0.31195 0.00539 -0.01829 0.08002 9 3 C 1S -0.14334 0.07212 0.00633 0.02406 -0.24191 10 1PX 0.05734 0.29664 0.00661 0.00115 -0.07231 11 1PY 0.56920 0.06216 -0.03692 0.01745 -0.15061 12 1PZ 0.04738 0.29523 -0.00631 0.00461 -0.06972 13 4 C 1S 0.14337 0.07212 -0.00604 0.02409 -0.24205 14 1PX -0.05701 0.29657 -0.00657 0.00119 -0.07243 15 1PY 0.56923 -0.06237 -0.03712 -0.01700 0.15081 16 1PZ -0.04730 0.29523 0.00640 0.00452 -0.06985 17 5 H 1S 0.24689 0.04561 0.02643 -0.02835 0.29799 18 6 H 1S -0.24694 0.04563 -0.02677 -0.02802 0.29815 19 7 H 1S -0.11083 0.31077 0.01443 -0.02085 0.16602 20 8 H 1S 0.11082 0.31075 -0.01462 -0.02066 0.16599 21 9 C 1S 0.01089 0.00309 0.20501 -0.02609 0.01627 22 1PX -0.00020 -0.01141 -0.06902 -0.17171 -0.00045 23 1PY 0.02359 -0.00190 0.62762 0.01757 -0.01622 24 1PZ 0.00048 -0.00454 0.02363 -0.39945 -0.04765 25 10 H 1S 0.00906 0.00536 0.16786 0.41137 0.02787 26 11 H 1S 0.00328 -0.00749 0.16454 -0.36673 -0.06334 27 12 C 1S -0.01088 0.00309 -0.20529 -0.02371 0.01623 28 1PX 0.00021 -0.01144 0.06719 -0.17266 -0.00048 29 1PY 0.02359 0.00182 0.62735 -0.02504 0.01624 30 1PZ -0.00048 -0.00454 -0.02856 -0.39915 -0.04767 31 13 H 1S -0.00327 -0.00746 -0.16888 -0.36479 -0.06334 32 14 H 1S -0.00907 0.00540 -0.16301 0.41340 0.02790 33 15 H 1S -0.07523 -0.20592 0.01977 0.03848 -0.28607 34 16 H 1S 0.07524 -0.20594 -0.01930 0.03870 -0.28632 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22492 0.22901 0.23495 0.23826 1 1 C 1S 0.21326 0.16693 0.39958 -0.00824 0.18650 2 1PX -0.23193 0.01931 0.04587 0.01075 0.05089 3 1PY 0.03849 0.11580 -0.14273 0.01520 -0.36977 4 1PZ -0.34151 0.15099 0.14484 -0.01122 -0.00751 5 2 C 1S -0.21339 -0.16701 0.39963 0.00818 -0.18651 6 1PX 0.23203 -0.01928 0.04597 -0.01080 -0.05086 7 1PY 0.03861 0.11568 0.14287 0.01521 -0.36985 8 1PZ 0.34144 -0.15101 0.14487 0.01116 0.00789 9 3 C 1S 0.35216 0.34037 -0.00601 0.07368 -0.15134 10 1PX 0.24870 -0.13150 -0.05829 -0.04252 -0.07862 11 1PY 0.03122 -0.05528 -0.03313 0.00485 0.28472 12 1PZ 0.17403 -0.15566 -0.08055 -0.07040 -0.10173 13 4 C 1S -0.35197 -0.34045 -0.00623 -0.07376 0.15186 14 1PX -0.24863 0.13148 -0.05825 0.04257 0.07866 15 1PY 0.03125 -0.05533 0.03302 0.00489 0.28426 16 1PZ -0.17400 0.15568 -0.08051 0.07045 0.10154 17 5 H 1S -0.14873 0.00130 -0.38446 -0.00004 -0.43415 18 6 H 1S 0.14853 -0.00112 -0.38463 0.00009 0.43427 19 7 H 1S -0.04814 -0.39978 -0.05197 -0.11421 -0.11049 20 8 H 1S 0.04798 0.39988 -0.05185 0.11435 0.10980 21 9 C 1S 0.00711 0.08900 0.09915 -0.47071 0.02703 22 1PX 0.01918 0.03851 0.02245 -0.13197 -0.00489 23 1PY 0.00775 0.02380 -0.06788 -0.03108 0.04023 24 1PZ -0.00270 0.01453 -0.01955 -0.06240 -0.02905 25 10 H 1S -0.00309 -0.07167 -0.07817 0.40772 0.02297 26 11 H 1S -0.00429 -0.03595 -0.10345 0.25290 -0.01895 27 12 C 1S -0.00716 -0.08901 0.09915 0.47083 -0.02692 28 1PX -0.01917 -0.03850 0.02250 0.13197 0.00492 29 1PY 0.00772 0.02381 0.06786 -0.03100 0.04032 30 1PZ 0.00279 -0.01452 -0.01955 0.06232 0.02903 31 13 H 1S 0.00443 0.03597 -0.10342 -0.25308 0.01886 32 14 H 1S 0.00306 0.07167 -0.07821 -0.40779 -0.02307 33 15 H 1S 0.20170 -0.31402 -0.32113 -0.00302 -0.02479 34 16 H 1S -0.20146 0.31405 -0.32111 0.00311 0.02443 31 32 33 34 V V V V Eigenvalues -- 0.23972 0.24446 0.24462 0.24928 1 1 C 1S 0.09261 0.00163 0.10155 -0.31174 2 1PX -0.12664 -0.00444 0.04619 -0.02354 3 1PY -0.14349 0.02440 0.01113 -0.08963 4 1PZ -0.22868 0.01067 0.05678 -0.17365 5 2 C 1S 0.09226 -0.00084 0.10178 0.31163 6 1PX -0.12663 0.00484 0.04613 0.02342 7 1PY 0.14299 0.02426 -0.01141 -0.08961 8 1PZ -0.22867 -0.01017 0.05693 0.17355 9 3 C 1S -0.29836 0.01273 0.01750 0.06274 10 1PX 0.06795 0.01015 -0.03863 -0.19788 11 1PY -0.24327 -0.02360 0.01505 0.05210 12 1PZ 0.12818 0.01388 -0.02878 -0.26128 13 4 C 1S -0.29808 -0.01254 0.01755 -0.06278 14 1PX 0.06816 -0.01049 -0.03838 0.19795 15 1PY 0.24367 -0.02375 -0.01480 0.05199 16 1PZ 0.12829 -0.01414 -0.02846 0.26133 17 5 H 1S -0.19955 0.02407 -0.06170 0.10426 18 6 H 1S -0.19882 -0.02450 -0.06158 -0.10422 19 7 H 1S 0.39638 0.01070 -0.05142 -0.28369 20 8 H 1S 0.39646 -0.01117 -0.05109 0.28377 21 9 C 1S -0.04492 0.10614 -0.35975 0.06486 22 1PX -0.00376 -0.16424 -0.05156 -0.01037 23 1PY 0.03317 0.00645 0.27296 -0.01627 24 1PZ 0.00737 -0.45099 0.04930 0.00107 25 10 H 1S 0.04077 0.27248 0.33040 -0.05600 26 11 H 1S 0.04544 -0.42478 0.37605 -0.05682 27 12 C 1S -0.04506 -0.10913 -0.35872 -0.06467 28 1PX -0.00376 0.16383 -0.05295 0.01040 29 1PY -0.03312 0.00428 -0.27295 -0.01612 30 1PZ 0.00749 0.45131 0.04567 -0.00109 31 13 H 1S 0.04559 0.42785 0.37242 0.05662 32 14 H 1S 0.04078 -0.26966 0.33252 0.05581 33 15 H 1S 0.17193 -0.01653 -0.12809 0.38448 34 16 H 1S 0.17200 0.01546 -0.12843 -0.38431 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX 0.03118 0.98518 3 1PY -0.03050 0.00296 1.08812 4 1PZ 0.03543 0.02439 0.04793 1.07117 5 2 C 1S -0.03376 -0.04141 -0.02945 0.01850 1.12398 6 1PX -0.04138 -0.22934 -0.07214 0.12795 0.03120 7 1PY 0.02947 0.07229 0.02694 -0.04459 0.03048 8 1PZ 0.01849 0.12798 0.04452 -0.11512 0.03544 9 3 C 1S -0.00276 0.00241 -0.01311 -0.00891 0.29853 10 1PX 0.00709 0.00220 0.01876 0.01477 0.36415 11 1PY 0.00748 -0.02565 0.01552 -0.00070 0.23872 12 1PZ -0.01580 0.02079 -0.00114 -0.01487 0.25181 13 4 C 1S 0.29853 -0.33391 0.25620 -0.27039 -0.00276 14 1PX 0.36399 0.19679 0.34399 -0.51661 0.00709 15 1PY -0.23896 0.30655 -0.06673 0.18095 -0.00748 16 1PZ 0.25180 -0.62760 0.12799 0.07677 -0.01580 17 5 H 1S 0.55289 0.07253 -0.80675 -0.10551 0.01343 18 6 H 1S 0.01343 0.01323 0.00996 -0.00218 0.55288 19 7 H 1S 0.03983 -0.05910 0.02670 -0.02002 -0.01269 20 8 H 1S -0.01269 0.01420 -0.00702 0.02010 0.03982 21 9 C 1S 0.01371 0.10896 0.04819 -0.06667 -0.00427 22 1PX -0.13449 -0.39980 -0.14889 0.22195 0.03245 23 1PY -0.01939 -0.08568 -0.01726 0.04984 0.00091 24 1PZ 0.04802 0.17378 0.05788 -0.09425 -0.01398 25 10 H 1S -0.00044 0.02489 0.00038 -0.01253 0.00896 26 11 H 1S 0.00667 0.01391 0.00271 -0.01081 0.00882 27 12 C 1S -0.00427 0.00869 -0.00408 -0.01254 0.01373 28 1PX 0.03245 0.00868 0.00739 0.01817 -0.13451 29 1PY -0.00092 0.02250 0.01016 -0.01456 0.01946 30 1PZ -0.01398 -0.00303 -0.00282 -0.00980 0.04806 31 13 H 1S 0.00881 0.03339 0.01339 -0.01841 0.00666 32 14 H 1S 0.00897 0.03442 0.01417 -0.02081 -0.00043 33 15 H 1S 0.55214 0.24689 0.30654 0.70769 0.00452 34 16 H 1S 0.00452 0.00087 0.01641 0.00242 0.55214 6 7 8 9 10 6 1PX 0.98517 7 1PY -0.00290 1.08814 8 1PZ 0.02438 -0.04794 1.07114 9 3 C 1S -0.33408 -0.25597 -0.27039 1.10055 10 1PX 0.19638 -0.34410 -0.51672 -0.05278 1.00954 11 1PY -0.30664 -0.06632 -0.18066 0.02901 -0.02694 12 1PZ -0.62770 -0.12763 0.07674 -0.03460 0.00522 13 4 C 1S 0.00242 0.01311 -0.00891 0.28492 -0.01672 14 1PX 0.00220 -0.01875 0.01476 -0.01645 0.36985 15 1PY 0.02565 0.01552 0.00069 0.48758 -0.01385 16 1PZ 0.02079 0.00113 -0.01487 0.03092 -0.24239 17 5 H 1S 0.01322 -0.00996 -0.00218 0.04892 -0.00310 18 6 H 1S 0.07297 0.80673 -0.10543 -0.01343 -0.01605 19 7 H 1S 0.01421 0.00701 0.02010 0.56719 -0.42530 20 8 H 1S -0.05912 -0.02667 -0.02002 -0.01954 0.00767 21 9 C 1S 0.00869 0.00408 -0.01255 -0.00624 -0.03932 22 1PX 0.00864 -0.00738 0.01816 0.01329 0.21621 23 1PY -0.02250 0.01018 0.01455 0.00012 0.02926 24 1PZ -0.00304 0.00282 -0.00978 -0.00547 -0.08629 25 10 H 1S 0.03437 -0.01417 -0.02079 0.00203 0.00865 26 11 H 1S 0.03341 -0.01342 -0.01842 0.00161 0.00247 27 12 C 1S 0.10897 -0.04826 -0.06669 -0.00181 -0.02102 28 1PX -0.39965 0.14908 0.22195 0.00221 -0.00772 29 1PY 0.08586 -0.01737 -0.04996 -0.00068 -0.02388 30 1PZ 0.17383 -0.05801 -0.09429 0.00572 -0.00273 31 13 H 1S 0.01388 -0.00272 -0.01079 0.00072 -0.02822 32 14 H 1S 0.02492 -0.00040 -0.01254 0.00802 -0.03163 33 15 H 1S 0.00085 -0.01641 0.00242 -0.01653 0.03881 34 16 H 1S 0.24669 -0.30672 0.70768 0.00167 -0.02993 11 12 13 14 15 11 1PY 0.99311 12 1PZ -0.02305 1.05070 13 4 C 1S -0.48758 0.03086 1.10055 14 1PX 0.01330 -0.24238 -0.05279 1.00957 15 1PY -0.64802 0.01652 -0.02898 0.02693 0.99307 16 1PZ -0.01650 0.31136 -0.03462 0.00524 0.02304 17 5 H 1S -0.06704 0.00970 -0.01343 -0.01605 0.00253 18 6 H 1S -0.00252 -0.00266 0.04892 -0.00305 0.06704 19 7 H 1S 0.38023 -0.56418 -0.01954 0.00766 -0.01994 20 8 H 1S 0.01994 -0.01000 0.56719 -0.42551 -0.37992 21 9 C 1S 0.00580 0.02947 -0.00181 -0.02102 -0.00428 22 1PX -0.02325 -0.17252 0.00221 -0.00768 0.00049 23 1PY -0.00578 -0.02457 0.00068 0.02389 0.00598 24 1PZ 0.01111 0.06739 0.00571 -0.00272 -0.00784 25 10 H 1S -0.00212 -0.00719 0.00801 -0.03160 -0.00794 26 11 H 1S 0.00098 -0.00103 0.00072 -0.02824 -0.00428 27 12 C 1S 0.00429 0.02367 -0.00624 -0.03933 -0.00578 28 1PX -0.00048 0.01323 0.01329 0.21615 0.02314 29 1PY 0.00599 0.02095 -0.00012 -0.02937 -0.00578 30 1PZ 0.00784 0.00325 -0.00548 -0.08629 -0.01107 31 13 H 1S 0.00429 0.02076 0.00161 0.00247 -0.00098 32 14 H 1S 0.00795 0.03353 0.00204 0.00865 0.00212 33 15 H 1S 0.01708 -0.03437 0.00167 -0.02992 0.00608 34 16 H 1S -0.00606 0.00068 -0.01653 0.03880 -0.01710 16 17 18 19 20 16 1PZ 1.05069 17 5 H 1S -0.00266 0.86534 18 6 H 1S 0.00971 0.00219 0.86534 19 7 H 1S -0.01001 -0.01274 -0.01991 0.86249 20 8 H 1S -0.56423 -0.01991 -0.01274 -0.01510 0.86250 21 9 C 1S 0.02366 -0.00498 0.00903 0.00346 0.00420 22 1PX 0.01320 0.00257 0.00545 -0.00329 -0.02529 23 1PY -0.02096 -0.00105 0.01367 -0.00006 -0.00141 24 1PZ 0.00324 -0.00025 -0.00215 0.00160 0.00860 25 10 H 1S 0.03350 0.00681 -0.00197 0.00247 0.00014 26 11 H 1S 0.02078 0.00619 -0.00233 0.00308 0.00670 27 12 C 1S 0.02947 0.00903 -0.00498 0.00420 0.00346 28 1PX -0.17246 0.00543 0.00256 -0.02528 -0.00329 29 1PY 0.02465 -0.01366 0.00106 0.00142 0.00007 30 1PZ 0.06738 -0.00214 -0.00025 0.00860 0.00160 31 13 H 1S -0.00103 -0.00233 0.00618 0.00670 0.00308 32 14 H 1S -0.00718 -0.00197 0.00681 0.00015 0.00247 33 15 H 1S 0.00068 -0.00634 0.00060 0.00759 0.07759 34 16 H 1S -0.03437 0.00060 -0.00634 0.07759 0.00759 21 22 23 24 25 21 9 C 1S 1.11901 22 1PX 0.01111 1.02285 23 1PY -0.05838 -0.00964 1.02276 24 1PZ -0.00606 0.03901 0.00816 1.11573 25 10 H 1S 0.55474 0.38370 -0.39860 0.59526 0.86255 26 11 H 1S 0.55445 -0.14443 -0.39659 -0.69505 -0.01059 27 12 C 1S 0.30558 -0.07389 0.49434 0.03021 -0.00971 28 1PX -0.07402 0.66174 0.05154 -0.22473 0.01901 29 1PY -0.49431 -0.05203 -0.64641 0.02025 0.01501 30 1PZ 0.03037 -0.22479 -0.01990 0.19354 -0.01897 31 13 H 1S -0.00744 0.01683 -0.01202 0.00265 0.07693 32 14 H 1S -0.00971 0.01902 -0.01502 -0.01896 -0.02605 33 15 H 1S 0.00532 -0.02225 0.00135 0.01237 0.00610 34 16 H 1S -0.00851 0.05382 0.00732 -0.01923 0.00585 26 27 28 29 30 26 11 H 1S 0.85614 27 12 C 1S -0.00745 1.11901 28 1PX 0.01684 0.01113 1.02285 29 1PY 0.01202 0.05837 0.00966 1.02275 30 1PZ 0.00264 -0.00608 0.03903 -0.00815 1.11571 31 13 H 1S -0.02617 0.55443 -0.14439 0.39640 -0.69519 32 14 H 1S 0.07692 0.55474 0.38394 0.39868 0.59504 33 15 H 1S 0.00104 -0.00851 0.05382 -0.00735 -0.01924 34 16 H 1S 0.00253 0.00531 -0.02223 -0.00135 0.01235 31 32 33 34 31 13 H 1S 0.85615 32 14 H 1S -0.01059 0.86254 33 15 H 1S 0.00253 0.00585 0.85080 34 16 H 1S 0.00106 0.00608 0.04886 0.85080 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX 0.00000 0.98518 3 1PY 0.00000 0.00000 1.08812 4 1PZ 0.00000 0.00000 0.00000 1.07117 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12398 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.98517 7 1PY 0.00000 1.08814 8 1PZ 0.00000 0.00000 1.07114 9 3 C 1S 0.00000 0.00000 0.00000 1.10055 10 1PX 0.00000 0.00000 0.00000 0.00000 1.00954 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.99311 12 1PZ 0.00000 1.05070 13 4 C 1S 0.00000 0.00000 1.10055 14 1PX 0.00000 0.00000 0.00000 1.00957 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99307 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.05069 17 5 H 1S 0.00000 0.86534 18 6 H 1S 0.00000 0.00000 0.86534 19 7 H 1S 0.00000 0.00000 0.00000 0.86249 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86250 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 C 1S 1.11901 22 1PX 0.00000 1.02285 23 1PY 0.00000 0.00000 1.02276 24 1PZ 0.00000 0.00000 0.00000 1.11573 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.86255 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 11 H 1S 0.85614 27 12 C 1S 0.00000 1.11901 28 1PX 0.00000 0.00000 1.02285 29 1PY 0.00000 0.00000 0.00000 1.02275 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.11571 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.85615 32 14 H 1S 0.00000 0.86254 33 15 H 1S 0.00000 0.00000 0.85080 34 16 H 1S 0.00000 0.00000 0.00000 0.85080 Gross orbital populations: 1 1 1 C 1S 1.12398 2 1PX 0.98518 3 1PY 1.08812 4 1PZ 1.07117 5 2 C 1S 1.12398 6 1PX 0.98517 7 1PY 1.08814 8 1PZ 1.07114 9 3 C 1S 1.10055 10 1PX 1.00954 11 1PY 0.99311 12 1PZ 1.05070 13 4 C 1S 1.10055 14 1PX 1.00957 15 1PY 0.99307 16 1PZ 1.05069 17 5 H 1S 0.86534 18 6 H 1S 0.86534 19 7 H 1S 0.86249 20 8 H 1S 0.86250 21 9 C 1S 1.11901 22 1PX 1.02285 23 1PY 1.02276 24 1PZ 1.11573 25 10 H 1S 0.86255 26 11 H 1S 0.85614 27 12 C 1S 1.11901 28 1PX 1.02285 29 1PY 1.02275 30 1PZ 1.11571 31 13 H 1S 0.85615 32 14 H 1S 0.86254 33 15 H 1S 0.85080 34 16 H 1S 0.85080 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268455 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268429 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153914 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153894 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865336 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865339 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862495 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862496 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.280348 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862550 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856139 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.280323 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.856145 0.000000 0.000000 0.000000 14 H 0.000000 0.862543 0.000000 0.000000 15 H 0.000000 0.000000 0.850796 0.000000 16 H 0.000000 0.000000 0.000000 0.850799 Mulliken charges: 1 1 C -0.268455 2 C -0.268429 3 C -0.153914 4 C -0.153894 5 H 0.134664 6 H 0.134661 7 H 0.137505 8 H 0.137504 9 C -0.280348 10 H 0.137450 11 H 0.143861 12 C -0.280323 13 H 0.143855 14 H 0.137457 15 H 0.149204 16 H 0.149201 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015413 2 C 0.015434 3 C -0.016409 4 C -0.016390 9 C 0.000962 12 C 0.000989 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= 0.0001 Z= 0.1478 Tot= 0.5517 N-N= 1.440475616738D+02 E-N=-2.461450238654D+02 KE=-2.102708089651D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057675 -1.075216 2 O -0.952670 -0.971435 3 O -0.926206 -0.941247 4 O -0.805979 -0.818338 5 O -0.751838 -0.777567 6 O -0.656497 -0.680202 7 O -0.619268 -0.613093 8 O -0.588258 -0.586489 9 O -0.530479 -0.499587 10 O -0.512347 -0.489805 11 O -0.501742 -0.505141 12 O -0.462277 -0.453809 13 O -0.461036 -0.480587 14 O -0.440243 -0.447735 15 O -0.429246 -0.457700 16 O -0.327549 -0.360858 17 O -0.325339 -0.354730 18 V 0.017312 -0.260075 19 V 0.030673 -0.254559 20 V 0.098258 -0.218327 21 V 0.184952 -0.168036 22 V 0.193647 -0.188149 23 V 0.209700 -0.151708 24 V 0.210099 -0.237062 25 V 0.216292 -0.211593 26 V 0.218222 -0.178889 27 V 0.224920 -0.243721 28 V 0.229010 -0.244542 29 V 0.234954 -0.245863 30 V 0.238255 -0.188989 31 V 0.239724 -0.207086 32 V 0.244456 -0.201746 33 V 0.244615 -0.228608 34 V 0.249276 -0.209645 Total kinetic energy from orbitals=-2.102708089651D+01 1|1| IMPERIAL COLLEGE-CHWS-293|FTS|RPM6|ZDO|C6H10|CP2215|22-Mar-2018|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=u ltrafine pop=full gfprint||Title Card Required||0,1|C,-0.8584532063,-0 .647054665,0.0402983006|C,-0.8536475426,2.1734079062,0.0411365012|C,-1 .749552461,1.470457717,-0.7379586618|C,-1.7519375712,0.0594167288,-0.7 384032165|H,-0.7486494091,-1.7176447746,-0.070621434|H,-0.7402145297,3 .2436930073,-0.0691579144|H,-2.3482675605,1.9889986962,-1.4863197965|H ,-2.3524019042,-0.4566329312,-1.4870848336|C,0.9649536451,0.0695594121 ,-0.7561360722|H,1.5052001974,-0.4875035655,-0.0009891564|H,0.78385393 79,-0.4823159375,-1.6705985761|C,0.9671130851,1.451310647,-0.756005175 9|H,0.7876158132,2.0038792809,-1.6703813517|H,1.5092586013,2.006582663 5,-0.0008936011|H,-0.5247838062,-0.2777117654,1.0050335767|H,-0.521288 0892,1.8024134602,1.0056974118||Version=EM64W-G09RevD.01|State=1-A|HF= 0.1128602|RMSD=3.680e-009|RMSF=2.041e-005|Dipole=0.2101471,-0.0002786, 0.0543622|PG=C01 [X(C6H10)]||@ FOR THE NATURE OF THE CHEMICAL BOND IS THE PROBLEM AT THE HEART OF ALL CHEMISTRY. -- BRYCE CRAWFORD, JR., 1953 Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 22 11:45:06 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Reaction of Butadiene with Ethylene\cyclohexene_optimisedTS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.8584532063,-0.647054665,0.0402983006 C,0,-0.8536475426,2.1734079062,0.0411365012 C,0,-1.749552461,1.470457717,-0.7379586618 C,0,-1.7519375712,0.0594167288,-0.7384032165 H,0,-0.7486494091,-1.7176447746,-0.070621434 H,0,-0.7402145297,3.2436930073,-0.0691579144 H,0,-2.3482675605,1.9889986962,-1.4863197965 H,0,-2.3524019042,-0.4566329312,-1.4870848336 C,0,0.9649536451,0.0695594121,-0.7561360722 H,0,1.5052001974,-0.4875035655,-0.0009891564 H,0,0.7838539379,-0.4823159375,-1.6705985761 C,0,0.9671130851,1.451310647,-0.7560051759 H,0,0.7876158132,2.0038792809,-1.6703813517 H,0,1.5092586013,2.0065826635,-0.0008936011 H,0,-0.5247838062,-0.2777117654,1.0050335767 H,0,-0.5212880892,1.8024134602,1.0056974118 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3798 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0819 calculate D2E/DX2 analytically ! ! R3 R(1,9) 2.1149 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0856 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3798 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0819 calculate D2E/DX2 analytically ! ! R7 R(2,12) 2.1147 calculate D2E/DX2 analytically ! ! R8 R(2,16) 1.0856 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.411 calculate D2E/DX2 analytically ! ! R10 R(3,7) 1.0897 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0897 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0828 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0833 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.3818 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 120.9655 calculate D2E/DX2 analytically ! ! A2 A(4,1,9) 99.9207 calculate D2E/DX2 analytically ! ! A3 A(4,1,15) 121.7613 calculate D2E/DX2 analytically ! ! A4 A(5,1,9) 102.0748 calculate D2E/DX2 analytically ! ! A5 A(5,1,15) 113.3649 calculate D2E/DX2 analytically ! ! A6 A(9,1,15) 87.3851 calculate D2E/DX2 analytically ! ! A7 A(3,2,6) 120.9644 calculate D2E/DX2 analytically ! ! A8 A(3,2,12) 99.9184 calculate D2E/DX2 analytically ! ! A9 A(3,2,16) 121.762 calculate D2E/DX2 analytically ! ! A10 A(6,2,12) 102.0693 calculate D2E/DX2 analytically ! ! A11 A(6,2,16) 113.363 calculate D2E/DX2 analytically ! ! A12 A(12,2,16) 87.3997 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 120.7133 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 120.1399 calculate D2E/DX2 analytically ! ! A15 A(4,3,7) 118.3413 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 120.7134 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 120.1398 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 118.3417 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 89.6113 calculate D2E/DX2 analytically ! ! A20 A(1,9,11) 90.0653 calculate D2E/DX2 analytically ! ! A21 A(1,9,12) 109.8865 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 114.2062 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 120.9055 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 120.6482 calculate D2E/DX2 analytically ! ! A25 A(2,12,9) 109.8862 calculate D2E/DX2 analytically ! ! A26 A(2,12,13) 90.0765 calculate D2E/DX2 analytically ! ! A27 A(2,12,14) 89.6053 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 120.6451 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 120.9081 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 114.2047 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) -170.2761 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,8) -0.7205 calculate D2E/DX2 analytically ! ! D3 D(9,1,4,3) -59.6291 calculate D2E/DX2 analytically ! ! D4 D(9,1,4,8) 109.9265 calculate D2E/DX2 analytically ! ! D5 D(15,1,4,3) 33.4552 calculate D2E/DX2 analytically ! ! D6 D(15,1,4,8) -156.9892 calculate D2E/DX2 analytically ! ! D7 D(4,1,9,10) 174.9973 calculate D2E/DX2 analytically ! ! D8 D(4,1,9,11) -70.7964 calculate D2E/DX2 analytically ! ! D9 D(4,1,9,12) 52.0578 calculate D2E/DX2 analytically ! ! D10 D(5,1,9,10) -60.1433 calculate D2E/DX2 analytically ! ! D11 D(5,1,9,11) 54.0631 calculate D2E/DX2 analytically ! ! D12 D(5,1,9,12) 176.9173 calculate D2E/DX2 analytically ! ! D13 D(15,1,9,10) 53.1983 calculate D2E/DX2 analytically ! ! D14 D(15,1,9,11) 167.4046 calculate D2E/DX2 analytically ! ! D15 D(15,1,9,12) -69.7412 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,4) 170.2735 calculate D2E/DX2 analytically ! ! D17 D(6,2,3,7) 0.7213 calculate D2E/DX2 analytically ! ! D18 D(12,2,3,4) 59.6356 calculate D2E/DX2 analytically ! ! D19 D(12,2,3,7) -109.9166 calculate D2E/DX2 analytically ! ! D20 D(16,2,3,4) -33.465 calculate D2E/DX2 analytically ! ! D21 D(16,2,3,7) 156.9828 calculate D2E/DX2 analytically ! ! D22 D(3,2,12,9) -52.0919 calculate D2E/DX2 analytically ! ! D23 D(3,2,12,13) 70.7637 calculate D2E/DX2 analytically ! ! D24 D(3,2,12,14) -175.0315 calculate D2E/DX2 analytically ! ! D25 D(6,2,12,9) -176.9472 calculate D2E/DX2 analytically ! ! D26 D(6,2,12,13) -54.0916 calculate D2E/DX2 analytically ! ! D27 D(6,2,12,14) 60.1131 calculate D2E/DX2 analytically ! ! D28 D(16,2,12,9) 69.7103 calculate D2E/DX2 analytically ! ! D29 D(16,2,12,13) -167.4341 calculate D2E/DX2 analytically ! ! D30 D(16,2,12,14) -53.2293 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,1) 0.003 calculate D2E/DX2 analytically ! ! D32 D(2,3,4,8) -169.7364 calculate D2E/DX2 analytically ! ! D33 D(7,3,4,1) 169.7393 calculate D2E/DX2 analytically ! ! D34 D(7,3,4,8) -0.0002 calculate D2E/DX2 analytically ! ! D35 D(1,9,12,2) 0.0197 calculate D2E/DX2 analytically ! ! D36 D(1,9,12,13) -102.4519 calculate D2E/DX2 analytically ! ! D37 D(1,9,12,14) 102.0258 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,2) -101.9931 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,13) 155.5353 calculate D2E/DX2 analytically ! ! D40 D(10,9,12,14) 0.0131 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,2) 102.4788 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,13) 0.0072 calculate D2E/DX2 analytically ! ! D43 D(11,9,12,14) -155.515 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.858453 -0.647055 0.040298 2 6 0 -0.853648 2.173408 0.041137 3 6 0 -1.749552 1.470458 -0.737959 4 6 0 -1.751938 0.059417 -0.738403 5 1 0 -0.748649 -1.717645 -0.070621 6 1 0 -0.740215 3.243693 -0.069158 7 1 0 -2.348268 1.988999 -1.486320 8 1 0 -2.352402 -0.456633 -1.487085 9 6 0 0.964954 0.069559 -0.756136 10 1 0 1.505200 -0.487504 -0.000989 11 1 0 0.783854 -0.482316 -1.670599 12 6 0 0.967113 1.451311 -0.756005 13 1 0 0.787616 2.003879 -1.670381 14 1 0 1.509259 2.006583 -0.000894 15 1 0 -0.524784 -0.277712 1.005034 16 1 0 -0.521288 1.802413 1.005697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.820467 0.000000 3 C 2.425613 1.379773 0.000000 4 C 1.379780 2.425606 1.411043 0.000000 5 H 1.081907 3.894073 3.407513 2.147200 0.000000 6 H 3.894082 1.081916 2.147189 3.407505 4.961345 7 H 3.391001 2.144998 1.089674 2.153666 4.278105 8 H 2.145004 3.390994 2.153670 1.089674 2.483655 9 C 2.114865 2.892945 3.054732 2.716968 2.569137 10 H 2.369392 3.556176 3.869128 3.384058 2.568644 11 H 2.377284 3.558696 3.331860 2.755486 2.536638 12 C 2.893083 2.114717 2.716793 3.054655 3.668224 13 H 3.558570 2.377347 2.755208 3.331494 4.332330 14 H 3.556620 2.369161 3.383865 3.869209 4.355787 15 H 1.085571 2.654286 2.755753 2.158503 1.811231 16 H 2.654349 1.085577 2.158510 2.755798 3.687949 6 7 8 9 10 6 H 0.000000 7 H 2.483634 0.000000 8 H 4.278093 2.445635 0.000000 9 C 3.668060 3.898057 3.437443 0.000000 10 H 4.355268 4.815442 4.134069 1.082789 0.000000 11 H 4.332498 3.993938 3.141725 1.083331 1.818781 12 C 2.568922 3.437182 3.897936 1.381753 2.149090 13 H 2.536793 3.141316 3.993423 2.146832 3.083632 14 H 2.568118 4.133680 4.815456 2.149120 2.494090 15 H 3.687898 3.830132 3.095619 2.332731 2.275287 16 H 1.811223 3.095613 3.830174 2.883705 3.219284 11 12 13 14 15 11 H 0.000000 12 C 2.146853 0.000000 13 H 2.486198 1.083344 0.000000 14 H 3.083625 1.082794 1.818781 0.000000 15 H 2.985532 2.883840 3.753118 3.219817 0.000000 16 H 3.753125 2.332854 2.985836 2.275529 2.080128 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 -0.380092 -1.410195 0.509703 2 6 0 -0.379268 1.410272 0.509842 3 6 0 -1.259986 0.705861 -0.285089 4 6 0 -1.260379 -0.705182 -0.285183 5 1 0 -0.266801 -2.480657 0.401081 6 1 0 -0.265369 2.480688 0.401312 7 1 0 -1.845835 1.223367 -1.044272 8 1 0 -1.846516 -1.222268 -1.044429 9 6 0 1.456373 -0.691211 -0.253915 10 1 0 1.983694 -1.247320 0.511009 11 1 0 1.292572 -1.243573 -1.171341 12 6 0 1.456587 0.690542 -0.254130 13 1 0 1.292834 1.242625 -1.171749 14 1 0 1.984244 1.246769 0.510482 15 1 0 -0.064397 -1.040137 1.480197 16 1 0 -0.063838 1.039991 1.480343 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991545 3.8661915 2.4557354 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.718270683298 -2.664882217568 0.963199871667 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.716712446330 2.665027348073 0.963460833907 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.381028531059 1.333883870136 -0.538740535561 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -2.381771147320 -1.332600992256 -0.538918080004 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 17 - 17 -0.504180780837 -4.687762672722 0.757932729531 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -0.501474398517 4.687820544486 0.758370515239 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 H7 Shell 7 S 6 bf 19 - 19 -3.488121803990 2.311828764549 -1.973387202949 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -3.489409941046 -2.309751874028 -1.973684605127 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 C9 Shell 9 SP 6 bf 21 - 24 2.752146407698 -1.306200021298 -0.479829072227 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 H10 Shell 10 S 6 bf 25 - 25 3.748639279241 -2.357093480706 0.965666310737 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 26 - 26 2.442607778325 -2.350013065903 -2.213513116942 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 27 - 30 2.752551143244 1.304934533758 -0.480236413965 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 31 - 31 2.443103073816 2.348220316358 -2.214284836431 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 3.749678023751 2.356052467550 0.964670654786 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -0.121692840104 -1.965574361267 2.797166431609 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 -0.120636848254 1.965298236620 2.797443496640 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 144.0475616738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Reaction of Butadiene with Ethylene\cyclohexene_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860197897 A.U. after 2 cycles NFock= 1 Conv=0.21D-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=8.92D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.47D-07 Max=1.94D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=3.96D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.68D-09 Max=2.73D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05767 -0.95267 -0.92621 -0.80598 -0.75184 Alpha occ. eigenvalues -- -0.65650 -0.61927 -0.58826 -0.53048 -0.51235 Alpha occ. eigenvalues -- -0.50174 -0.46228 -0.46104 -0.44024 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32534 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09826 0.18495 0.19365 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23826 0.23972 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05767 -0.95267 -0.92621 -0.80598 -0.75184 1 1 C 1S 0.34933 -0.08934 0.47058 0.36869 -0.04136 2 1PX -0.04144 0.11780 -0.05602 0.05844 0.16474 3 1PY 0.09849 -0.03985 -0.01110 -0.08494 -0.02309 4 1PZ -0.05784 0.03548 -0.05757 0.12103 0.05070 5 2 C 1S 0.34937 -0.08922 -0.47058 0.36869 0.04134 6 1PX -0.04150 0.11783 0.05604 0.05848 -0.16477 7 1PY -0.09846 0.03978 -0.01115 0.08490 -0.02304 8 1PZ -0.05786 0.03546 0.05757 0.12105 -0.05066 9 3 C 1S 0.42082 -0.30396 -0.28785 -0.26960 0.18318 10 1PX 0.08916 0.01589 -0.08316 0.14992 -0.01600 11 1PY -0.06856 0.06947 -0.20464 0.20389 0.12112 12 1PZ 0.05900 -0.01160 -0.06471 0.17743 0.00873 13 4 C 1S 0.42079 -0.30403 0.28782 -0.26959 -0.18316 14 1PX 0.08919 0.01583 0.08305 0.14980 0.01605 15 1PY 0.06852 -0.06943 -0.20470 -0.20400 0.12114 16 1PZ 0.05900 -0.01162 0.06470 0.17740 -0.00869 17 5 H 1S 0.12142 -0.01631 0.22680 0.21653 0.00732 18 6 H 1S 0.12144 -0.01625 -0.22680 0.21652 -0.00736 19 7 H 1S 0.13874 -0.12360 -0.13520 -0.18305 0.11909 20 8 H 1S 0.13873 -0.12363 0.13518 -0.18305 -0.11909 21 9 C 1S 0.27699 0.50620 0.11942 -0.12800 0.40901 22 1PX -0.04592 0.04486 -0.03283 -0.05738 0.03689 23 1PY 0.06287 0.14402 -0.08513 -0.08312 -0.27845 24 1PZ 0.01254 -0.00512 0.01092 0.06220 -0.00314 25 10 H 1S 0.11318 0.21068 0.07935 -0.01904 0.28972 26 11 H 1S 0.11890 0.19664 0.08211 -0.05941 0.27196 27 12 C 1S 0.27701 0.50621 -0.11927 -0.12802 -0.40901 28 1PX -0.04595 0.04481 0.03281 -0.05735 -0.03699 29 1PY -0.06283 -0.14402 -0.08520 0.08315 -0.27844 30 1PZ 0.01257 -0.00508 -0.01093 0.06220 0.00324 31 13 H 1S 0.11892 0.19665 -0.08204 -0.05944 -0.27195 32 14 H 1S 0.11319 0.21069 -0.07930 -0.01904 -0.28973 33 15 H 1S 0.16153 -0.00775 0.17524 0.23630 0.03397 34 16 H 1S 0.16154 -0.00771 -0.17522 0.23630 -0.03393 6 7 8 9 10 O O O O O Eigenvalues -- -0.65650 -0.61927 -0.58826 -0.53048 -0.51235 1 1 C 1S -0.23981 0.06011 -0.00920 -0.00423 0.02875 2 1PX -0.14985 -0.01560 0.08307 0.24091 0.00972 3 1PY 0.11927 -0.34622 -0.09872 -0.04824 -0.04929 4 1PZ -0.25300 -0.15536 0.15888 0.30683 0.14770 5 2 C 1S 0.23980 0.06015 -0.00927 -0.00422 0.02879 6 1PX 0.14992 -0.01540 0.08315 0.24093 0.00967 7 1PY 0.11911 0.34627 0.09866 0.04810 0.04877 8 1PZ 0.25308 -0.15527 0.15880 0.30686 0.14789 9 3 C 1S -0.28060 0.00136 0.02509 -0.01992 -0.01972 10 1PX 0.07037 -0.13013 -0.20765 -0.18654 -0.14015 11 1PY -0.16670 0.29728 -0.03799 -0.28604 0.05534 12 1PZ 0.11741 -0.23165 -0.13235 -0.16020 -0.07073 13 4 C 1S 0.28062 0.00141 0.02503 -0.01991 -0.01981 14 1PX -0.07049 -0.13030 -0.20759 -0.18638 -0.14028 15 1PY -0.16659 -0.29720 0.03816 0.28616 -0.05525 16 1PZ -0.11741 -0.23171 -0.13229 -0.16017 -0.07092 17 5 H 1S -0.18749 0.26312 0.05772 0.03529 0.03410 18 6 H 1S 0.18744 0.26316 0.05769 0.03531 0.03372 19 7 H 1S -0.25962 0.24392 0.13830 0.04722 0.10216 20 8 H 1S 0.25961 0.24396 0.13822 0.04723 0.10224 21 9 C 1S 0.14376 0.01038 -0.00305 -0.02076 0.02205 22 1PX 0.03183 0.00560 0.20019 -0.10994 -0.11556 23 1PY -0.09363 -0.09574 -0.04462 -0.19068 0.56147 24 1PZ -0.04963 -0.13623 0.42620 -0.22201 -0.02992 25 10 H 1S 0.07766 -0.02114 0.28216 -0.07464 -0.25520 26 11 H 1S 0.12466 0.11914 -0.24211 0.19870 -0.17013 27 12 C 1S -0.14376 0.01031 -0.00302 -0.02074 0.02209 28 1PX -0.03180 0.00561 0.20026 -0.10986 -0.11574 29 1PY -0.09365 0.09565 0.04471 0.19065 -0.56143 30 1PZ 0.04980 -0.13621 0.42616 -0.22204 -0.02972 31 13 H 1S -0.12476 0.11905 -0.24209 0.19870 -0.17011 32 14 H 1S -0.07760 -0.02115 0.28217 -0.07459 -0.25519 33 15 H 1S -0.24388 -0.14808 0.10468 0.23686 0.10511 34 16 H 1S 0.24393 -0.14803 0.10459 0.23687 0.10534 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46228 -0.46104 -0.44024 -0.42925 1 1 C 1S 0.05078 0.00679 -0.05270 -0.00572 -0.01051 2 1PX -0.08730 0.31338 0.11248 0.07411 0.10610 3 1PY 0.48472 -0.04626 0.01175 0.32987 0.05705 4 1PZ 0.11759 -0.22500 0.29566 0.03730 0.23682 5 2 C 1S -0.05076 0.00725 0.05263 -0.00575 0.01051 6 1PX 0.08759 0.31249 -0.11511 0.07407 -0.10599 7 1PY 0.48470 0.04614 0.01129 -0.33000 0.05686 8 1PZ -0.11743 -0.22752 -0.29368 0.03763 -0.23679 9 3 C 1S -0.06365 -0.02341 -0.06551 -0.04693 -0.02031 10 1PX -0.14288 0.28578 0.24984 0.04220 0.14719 11 1PY 0.00417 -0.18475 -0.02458 0.38718 0.00548 12 1PZ -0.20143 -0.27539 0.20778 -0.19838 0.13758 13 4 C 1S 0.06362 -0.02284 0.06566 -0.04698 0.02028 14 1PX 0.14276 0.28374 -0.25229 0.04223 -0.14715 15 1PY 0.00397 0.18440 -0.02623 -0.38717 0.00529 16 1PZ 0.20135 -0.27710 -0.20557 -0.19821 -0.13772 17 5 H 1S -0.34731 0.08457 -0.05426 -0.26968 -0.06269 18 6 H 1S 0.34733 0.08499 0.05341 -0.26979 0.06247 19 7 H 1S 0.12707 -0.05551 -0.27225 0.22267 -0.16188 20 8 H 1S -0.12696 -0.05319 0.27287 0.22239 0.16205 21 9 C 1S 0.02234 -0.01005 -0.00106 -0.00360 -0.00034 22 1PX 0.00014 -0.30277 0.12038 -0.16821 -0.15856 23 1PY -0.00322 0.03419 0.00169 -0.10857 0.00096 24 1PZ 0.04541 0.19070 0.26913 0.04924 -0.37570 25 10 H 1S 0.03478 -0.02410 0.20559 0.00888 -0.28236 26 11 H 1S -0.02455 -0.09250 -0.19947 0.03130 0.27937 27 12 C 1S -0.02233 -0.01006 0.00114 -0.00358 0.00033 28 1PX -0.00034 -0.30382 -0.11801 -0.16821 0.15852 29 1PY -0.00381 -0.03404 0.00198 0.10865 0.00100 30 1PZ -0.04546 0.18848 -0.27069 0.04911 0.37571 31 13 H 1S 0.02438 -0.09084 0.20026 0.03139 -0.27941 32 14 H 1S -0.03507 -0.02587 -0.20539 0.00880 0.28232 33 15 H 1S 0.18672 -0.09033 0.20090 0.15845 0.18462 34 16 H 1S -0.18662 -0.09204 -0.20002 0.15872 -0.18450 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32534 0.01731 0.03067 0.09826 1 1 C 1S 0.05771 0.04423 0.08129 -0.01817 0.04924 2 1PX 0.46822 0.03334 0.47988 0.03052 0.34798 3 1PY 0.15999 0.03759 0.14448 -0.00636 0.09803 4 1PZ -0.26430 0.04358 -0.28366 -0.02171 -0.17990 5 2 C 1S -0.05736 0.04471 0.08129 0.01826 -0.04925 6 1PX -0.46780 0.03713 0.47979 -0.02997 -0.34799 7 1PY 0.15993 -0.03890 -0.14472 -0.00651 0.09823 8 1PZ 0.26461 0.04140 -0.28367 0.02135 0.17994 9 3 C 1S -0.00047 -0.00638 0.00428 -0.01678 -0.05369 10 1PX -0.20523 0.34265 -0.22912 0.34351 0.30377 11 1PY 0.03523 -0.02207 0.04740 -0.00935 -0.00302 12 1PZ 0.25287 -0.29757 0.20917 -0.29229 -0.29852 13 4 C 1S 0.00043 -0.00638 0.00426 0.01679 0.05368 14 1PX 0.20810 0.34095 -0.22880 -0.34376 -0.30378 15 1PY 0.03533 0.02163 -0.04729 -0.00924 -0.00287 16 1PZ -0.25532 -0.29548 0.20886 0.29252 0.29849 17 5 H 1S -0.04133 -0.00854 -0.00712 -0.00186 0.02124 18 6 H 1S 0.04127 -0.00887 -0.00712 0.00187 -0.02125 19 7 H 1S -0.05368 0.00687 0.03351 0.01101 0.00104 20 8 H 1S 0.05373 0.00643 0.03352 -0.01097 -0.00105 21 9 C 1S -0.02588 -0.07500 -0.04538 0.07006 -0.05845 22 1PX -0.21596 0.47830 0.21439 -0.48711 0.34844 23 1PY 0.02318 0.09979 0.04213 -0.07013 0.05620 24 1PZ 0.10821 -0.18624 -0.09094 0.19697 -0.14644 25 10 H 1S -0.05218 -0.00985 -0.04850 -0.04306 -0.00081 26 11 H 1S -0.07578 -0.02322 -0.04273 -0.03131 0.00195 27 12 C 1S 0.02527 -0.07522 -0.04530 -0.07013 0.05847 28 1PX 0.21984 0.47642 0.21374 0.48730 -0.34843 29 1PY 0.02225 -0.10019 -0.04215 -0.07041 0.05637 30 1PZ -0.10971 -0.18541 -0.09075 -0.19712 0.14652 31 13 H 1S 0.07556 -0.02379 -0.04274 0.03123 -0.00193 32 14 H 1S 0.05215 -0.01032 -0.04859 0.04304 0.00080 33 15 H 1S 0.00699 0.09700 -0.01196 -0.07273 -0.01731 34 16 H 1S -0.00620 0.09705 -0.01206 0.07272 0.01732 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19365 0.20970 0.21010 0.21629 1 1 C 1S 0.03959 -0.14399 -0.02936 -0.01847 0.14563 2 1PX -0.12991 0.22018 0.00116 0.00915 -0.10929 3 1PY 0.22598 -0.08925 0.00168 -0.03994 0.40400 4 1PZ -0.02707 0.31192 -0.00558 -0.01827 0.07972 5 2 C 1S -0.03959 -0.14400 0.02911 -0.01885 0.14549 6 1PX 0.13007 0.22023 -0.00103 0.00921 -0.10935 7 1PY 0.22595 0.08908 0.00218 0.03991 -0.40399 8 1PZ 0.02710 0.31195 0.00539 -0.01829 0.08002 9 3 C 1S -0.14334 0.07212 0.00633 0.02406 -0.24191 10 1PX 0.05734 0.29664 0.00661 0.00115 -0.07231 11 1PY 0.56920 0.06216 -0.03692 0.01745 -0.15061 12 1PZ 0.04738 0.29523 -0.00631 0.00461 -0.06972 13 4 C 1S 0.14337 0.07212 -0.00604 0.02409 -0.24205 14 1PX -0.05701 0.29657 -0.00657 0.00119 -0.07243 15 1PY 0.56923 -0.06237 -0.03712 -0.01700 0.15081 16 1PZ -0.04730 0.29523 0.00640 0.00452 -0.06985 17 5 H 1S 0.24689 0.04561 0.02643 -0.02835 0.29799 18 6 H 1S -0.24694 0.04563 -0.02677 -0.02802 0.29815 19 7 H 1S -0.11083 0.31077 0.01443 -0.02085 0.16602 20 8 H 1S 0.11082 0.31075 -0.01462 -0.02066 0.16599 21 9 C 1S 0.01089 0.00309 0.20501 -0.02609 0.01627 22 1PX -0.00020 -0.01141 -0.06902 -0.17171 -0.00045 23 1PY 0.02359 -0.00190 0.62762 0.01757 -0.01622 24 1PZ 0.00048 -0.00454 0.02363 -0.39945 -0.04765 25 10 H 1S 0.00906 0.00536 0.16786 0.41137 0.02787 26 11 H 1S 0.00328 -0.00749 0.16454 -0.36673 -0.06334 27 12 C 1S -0.01088 0.00309 -0.20529 -0.02371 0.01623 28 1PX 0.00021 -0.01144 0.06719 -0.17266 -0.00048 29 1PY 0.02359 0.00182 0.62735 -0.02504 0.01624 30 1PZ -0.00048 -0.00454 -0.02856 -0.39915 -0.04767 31 13 H 1S -0.00327 -0.00746 -0.16888 -0.36479 -0.06334 32 14 H 1S -0.00907 0.00540 -0.16301 0.41340 0.02790 33 15 H 1S -0.07523 -0.20592 0.01977 0.03848 -0.28607 34 16 H 1S 0.07524 -0.20594 -0.01930 0.03870 -0.28632 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22492 0.22901 0.23495 0.23826 1 1 C 1S 0.21326 0.16693 0.39958 -0.00824 0.18650 2 1PX -0.23193 0.01931 0.04587 0.01075 0.05089 3 1PY 0.03849 0.11580 -0.14273 0.01520 -0.36977 4 1PZ -0.34151 0.15099 0.14484 -0.01122 -0.00751 5 2 C 1S -0.21339 -0.16701 0.39963 0.00818 -0.18651 6 1PX 0.23203 -0.01928 0.04597 -0.01080 -0.05086 7 1PY 0.03861 0.11568 0.14287 0.01521 -0.36985 8 1PZ 0.34144 -0.15101 0.14487 0.01116 0.00789 9 3 C 1S 0.35216 0.34037 -0.00601 0.07368 -0.15134 10 1PX 0.24870 -0.13150 -0.05829 -0.04252 -0.07862 11 1PY 0.03122 -0.05528 -0.03313 0.00485 0.28472 12 1PZ 0.17403 -0.15566 -0.08055 -0.07040 -0.10173 13 4 C 1S -0.35197 -0.34045 -0.00623 -0.07376 0.15186 14 1PX -0.24863 0.13148 -0.05825 0.04257 0.07866 15 1PY 0.03125 -0.05533 0.03302 0.00489 0.28426 16 1PZ -0.17400 0.15568 -0.08051 0.07045 0.10154 17 5 H 1S -0.14873 0.00130 -0.38446 -0.00004 -0.43415 18 6 H 1S 0.14853 -0.00112 -0.38463 0.00009 0.43427 19 7 H 1S -0.04814 -0.39978 -0.05197 -0.11421 -0.11049 20 8 H 1S 0.04798 0.39988 -0.05185 0.11435 0.10980 21 9 C 1S 0.00711 0.08900 0.09915 -0.47071 0.02703 22 1PX 0.01918 0.03851 0.02245 -0.13197 -0.00489 23 1PY 0.00775 0.02380 -0.06788 -0.03108 0.04023 24 1PZ -0.00270 0.01453 -0.01955 -0.06240 -0.02905 25 10 H 1S -0.00309 -0.07167 -0.07817 0.40772 0.02297 26 11 H 1S -0.00429 -0.03595 -0.10345 0.25290 -0.01895 27 12 C 1S -0.00716 -0.08901 0.09915 0.47083 -0.02692 28 1PX -0.01917 -0.03850 0.02250 0.13197 0.00492 29 1PY 0.00772 0.02381 0.06786 -0.03100 0.04032 30 1PZ 0.00279 -0.01452 -0.01955 0.06232 0.02903 31 13 H 1S 0.00443 0.03597 -0.10342 -0.25308 0.01886 32 14 H 1S 0.00306 0.07167 -0.07821 -0.40779 -0.02307 33 15 H 1S 0.20170 -0.31402 -0.32113 -0.00302 -0.02479 34 16 H 1S -0.20146 0.31405 -0.32111 0.00311 0.02443 31 32 33 34 V V V V Eigenvalues -- 0.23972 0.24446 0.24462 0.24928 1 1 C 1S 0.09261 0.00163 0.10155 -0.31174 2 1PX -0.12664 -0.00444 0.04619 -0.02354 3 1PY -0.14349 0.02440 0.01113 -0.08963 4 1PZ -0.22868 0.01067 0.05678 -0.17365 5 2 C 1S 0.09226 -0.00084 0.10178 0.31163 6 1PX -0.12663 0.00484 0.04613 0.02342 7 1PY 0.14299 0.02426 -0.01141 -0.08961 8 1PZ -0.22867 -0.01017 0.05693 0.17355 9 3 C 1S -0.29836 0.01273 0.01750 0.06274 10 1PX 0.06795 0.01015 -0.03863 -0.19788 11 1PY -0.24327 -0.02360 0.01505 0.05210 12 1PZ 0.12818 0.01388 -0.02878 -0.26128 13 4 C 1S -0.29807 -0.01254 0.01755 -0.06278 14 1PX 0.06816 -0.01049 -0.03838 0.19795 15 1PY 0.24367 -0.02375 -0.01480 0.05199 16 1PZ 0.12829 -0.01414 -0.02846 0.26133 17 5 H 1S -0.19955 0.02407 -0.06170 0.10426 18 6 H 1S -0.19882 -0.02450 -0.06158 -0.10422 19 7 H 1S 0.39638 0.01070 -0.05142 -0.28369 20 8 H 1S 0.39646 -0.01117 -0.05109 0.28377 21 9 C 1S -0.04492 0.10614 -0.35975 0.06486 22 1PX -0.00376 -0.16424 -0.05156 -0.01037 23 1PY 0.03317 0.00645 0.27296 -0.01627 24 1PZ 0.00737 -0.45099 0.04930 0.00107 25 10 H 1S 0.04077 0.27248 0.33040 -0.05600 26 11 H 1S 0.04544 -0.42478 0.37605 -0.05682 27 12 C 1S -0.04506 -0.10913 -0.35872 -0.06467 28 1PX -0.00376 0.16383 -0.05295 0.01040 29 1PY -0.03312 0.00428 -0.27295 -0.01612 30 1PZ 0.00749 0.45131 0.04567 -0.00109 31 13 H 1S 0.04559 0.42785 0.37242 0.05662 32 14 H 1S 0.04078 -0.26966 0.33252 0.05581 33 15 H 1S 0.17193 -0.01653 -0.12809 0.38448 34 16 H 1S 0.17200 0.01546 -0.12843 -0.38431 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX 0.03118 0.98518 3 1PY -0.03050 0.00296 1.08812 4 1PZ 0.03543 0.02439 0.04793 1.07117 5 2 C 1S -0.03376 -0.04141 -0.02945 0.01850 1.12398 6 1PX -0.04138 -0.22934 -0.07214 0.12795 0.03120 7 1PY 0.02947 0.07229 0.02694 -0.04459 0.03048 8 1PZ 0.01849 0.12798 0.04452 -0.11512 0.03544 9 3 C 1S -0.00276 0.00241 -0.01311 -0.00891 0.29853 10 1PX 0.00709 0.00220 0.01876 0.01477 0.36415 11 1PY 0.00748 -0.02565 0.01552 -0.00070 0.23872 12 1PZ -0.01580 0.02079 -0.00114 -0.01487 0.25181 13 4 C 1S 0.29853 -0.33391 0.25620 -0.27039 -0.00276 14 1PX 0.36399 0.19679 0.34399 -0.51661 0.00709 15 1PY -0.23896 0.30655 -0.06673 0.18095 -0.00748 16 1PZ 0.25180 -0.62760 0.12799 0.07677 -0.01580 17 5 H 1S 0.55289 0.07253 -0.80675 -0.10551 0.01343 18 6 H 1S 0.01343 0.01323 0.00996 -0.00218 0.55288 19 7 H 1S 0.03983 -0.05910 0.02670 -0.02002 -0.01269 20 8 H 1S -0.01269 0.01420 -0.00702 0.02010 0.03982 21 9 C 1S 0.01371 0.10896 0.04819 -0.06667 -0.00427 22 1PX -0.13449 -0.39980 -0.14889 0.22195 0.03245 23 1PY -0.01939 -0.08568 -0.01726 0.04984 0.00091 24 1PZ 0.04802 0.17378 0.05788 -0.09425 -0.01398 25 10 H 1S -0.00044 0.02489 0.00038 -0.01253 0.00896 26 11 H 1S 0.00667 0.01391 0.00271 -0.01081 0.00882 27 12 C 1S -0.00427 0.00869 -0.00408 -0.01254 0.01373 28 1PX 0.03245 0.00868 0.00739 0.01817 -0.13451 29 1PY -0.00092 0.02250 0.01016 -0.01456 0.01946 30 1PZ -0.01398 -0.00303 -0.00282 -0.00980 0.04806 31 13 H 1S 0.00881 0.03339 0.01339 -0.01841 0.00666 32 14 H 1S 0.00897 0.03442 0.01417 -0.02081 -0.00043 33 15 H 1S 0.55214 0.24689 0.30654 0.70769 0.00452 34 16 H 1S 0.00452 0.00087 0.01641 0.00242 0.55214 6 7 8 9 10 6 1PX 0.98517 7 1PY -0.00290 1.08814 8 1PZ 0.02438 -0.04794 1.07114 9 3 C 1S -0.33408 -0.25597 -0.27039 1.10055 10 1PX 0.19638 -0.34410 -0.51672 -0.05278 1.00954 11 1PY -0.30664 -0.06632 -0.18066 0.02901 -0.02694 12 1PZ -0.62770 -0.12763 0.07674 -0.03460 0.00522 13 4 C 1S 0.00242 0.01311 -0.00891 0.28492 -0.01672 14 1PX 0.00220 -0.01875 0.01476 -0.01645 0.36985 15 1PY 0.02565 0.01552 0.00069 0.48758 -0.01385 16 1PZ 0.02079 0.00113 -0.01487 0.03092 -0.24239 17 5 H 1S 0.01322 -0.00996 -0.00218 0.04892 -0.00310 18 6 H 1S 0.07297 0.80673 -0.10543 -0.01343 -0.01605 19 7 H 1S 0.01421 0.00701 0.02010 0.56719 -0.42530 20 8 H 1S -0.05912 -0.02667 -0.02002 -0.01954 0.00767 21 9 C 1S 0.00869 0.00408 -0.01255 -0.00624 -0.03932 22 1PX 0.00864 -0.00738 0.01816 0.01329 0.21621 23 1PY -0.02250 0.01018 0.01455 0.00012 0.02926 24 1PZ -0.00304 0.00282 -0.00978 -0.00547 -0.08629 25 10 H 1S 0.03437 -0.01417 -0.02079 0.00203 0.00865 26 11 H 1S 0.03341 -0.01342 -0.01842 0.00161 0.00247 27 12 C 1S 0.10897 -0.04826 -0.06669 -0.00181 -0.02102 28 1PX -0.39965 0.14908 0.22195 0.00221 -0.00772 29 1PY 0.08586 -0.01737 -0.04996 -0.00068 -0.02388 30 1PZ 0.17383 -0.05801 -0.09429 0.00572 -0.00273 31 13 H 1S 0.01388 -0.00272 -0.01079 0.00072 -0.02822 32 14 H 1S 0.02492 -0.00040 -0.01254 0.00802 -0.03163 33 15 H 1S 0.00085 -0.01641 0.00242 -0.01653 0.03881 34 16 H 1S 0.24669 -0.30672 0.70768 0.00167 -0.02993 11 12 13 14 15 11 1PY 0.99311 12 1PZ -0.02305 1.05070 13 4 C 1S -0.48758 0.03086 1.10055 14 1PX 0.01330 -0.24238 -0.05279 1.00957 15 1PY -0.64802 0.01652 -0.02898 0.02693 0.99307 16 1PZ -0.01650 0.31136 -0.03462 0.00524 0.02304 17 5 H 1S -0.06704 0.00970 -0.01343 -0.01605 0.00253 18 6 H 1S -0.00252 -0.00266 0.04892 -0.00305 0.06704 19 7 H 1S 0.38023 -0.56418 -0.01954 0.00766 -0.01994 20 8 H 1S 0.01994 -0.01000 0.56719 -0.42551 -0.37992 21 9 C 1S 0.00580 0.02947 -0.00181 -0.02102 -0.00428 22 1PX -0.02325 -0.17252 0.00221 -0.00768 0.00049 23 1PY -0.00578 -0.02457 0.00068 0.02389 0.00598 24 1PZ 0.01111 0.06739 0.00571 -0.00272 -0.00784 25 10 H 1S -0.00212 -0.00719 0.00801 -0.03160 -0.00794 26 11 H 1S 0.00098 -0.00103 0.00072 -0.02824 -0.00428 27 12 C 1S 0.00429 0.02367 -0.00624 -0.03933 -0.00578 28 1PX -0.00048 0.01323 0.01329 0.21615 0.02314 29 1PY 0.00599 0.02095 -0.00012 -0.02937 -0.00578 30 1PZ 0.00784 0.00325 -0.00548 -0.08629 -0.01107 31 13 H 1S 0.00429 0.02076 0.00161 0.00247 -0.00098 32 14 H 1S 0.00795 0.03353 0.00204 0.00865 0.00212 33 15 H 1S 0.01708 -0.03437 0.00167 -0.02992 0.00608 34 16 H 1S -0.00606 0.00068 -0.01653 0.03880 -0.01710 16 17 18 19 20 16 1PZ 1.05069 17 5 H 1S -0.00266 0.86534 18 6 H 1S 0.00971 0.00219 0.86534 19 7 H 1S -0.01001 -0.01274 -0.01991 0.86249 20 8 H 1S -0.56423 -0.01991 -0.01274 -0.01510 0.86250 21 9 C 1S 0.02366 -0.00498 0.00903 0.00346 0.00420 22 1PX 0.01320 0.00257 0.00545 -0.00329 -0.02529 23 1PY -0.02096 -0.00105 0.01367 -0.00006 -0.00141 24 1PZ 0.00324 -0.00025 -0.00215 0.00160 0.00860 25 10 H 1S 0.03350 0.00681 -0.00197 0.00247 0.00014 26 11 H 1S 0.02078 0.00619 -0.00233 0.00308 0.00670 27 12 C 1S 0.02947 0.00903 -0.00498 0.00420 0.00346 28 1PX -0.17246 0.00543 0.00256 -0.02528 -0.00329 29 1PY 0.02465 -0.01366 0.00106 0.00142 0.00007 30 1PZ 0.06738 -0.00214 -0.00025 0.00860 0.00160 31 13 H 1S -0.00103 -0.00233 0.00618 0.00670 0.00308 32 14 H 1S -0.00718 -0.00197 0.00681 0.00015 0.00247 33 15 H 1S 0.00068 -0.00634 0.00060 0.00759 0.07759 34 16 H 1S -0.03437 0.00060 -0.00634 0.07759 0.00759 21 22 23 24 25 21 9 C 1S 1.11901 22 1PX 0.01111 1.02285 23 1PY -0.05838 -0.00964 1.02276 24 1PZ -0.00606 0.03901 0.00816 1.11573 25 10 H 1S 0.55474 0.38370 -0.39860 0.59526 0.86255 26 11 H 1S 0.55445 -0.14443 -0.39659 -0.69505 -0.01059 27 12 C 1S 0.30558 -0.07389 0.49434 0.03021 -0.00971 28 1PX -0.07402 0.66174 0.05154 -0.22473 0.01901 29 1PY -0.49431 -0.05203 -0.64641 0.02025 0.01501 30 1PZ 0.03037 -0.22479 -0.01990 0.19354 -0.01897 31 13 H 1S -0.00744 0.01683 -0.01202 0.00265 0.07693 32 14 H 1S -0.00971 0.01902 -0.01502 -0.01896 -0.02605 33 15 H 1S 0.00532 -0.02225 0.00135 0.01237 0.00610 34 16 H 1S -0.00851 0.05382 0.00732 -0.01923 0.00585 26 27 28 29 30 26 11 H 1S 0.85614 27 12 C 1S -0.00745 1.11901 28 1PX 0.01684 0.01113 1.02285 29 1PY 0.01202 0.05837 0.00966 1.02275 30 1PZ 0.00264 -0.00608 0.03903 -0.00815 1.11571 31 13 H 1S -0.02617 0.55443 -0.14439 0.39640 -0.69519 32 14 H 1S 0.07692 0.55474 0.38394 0.39868 0.59504 33 15 H 1S 0.00104 -0.00851 0.05382 -0.00735 -0.01924 34 16 H 1S 0.00253 0.00531 -0.02223 -0.00135 0.01235 31 32 33 34 31 13 H 1S 0.85615 32 14 H 1S -0.01059 0.86254 33 15 H 1S 0.00253 0.00585 0.85080 34 16 H 1S 0.00106 0.00608 0.04886 0.85080 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX 0.00000 0.98518 3 1PY 0.00000 0.00000 1.08812 4 1PZ 0.00000 0.00000 0.00000 1.07117 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12398 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.98517 7 1PY 0.00000 1.08814 8 1PZ 0.00000 0.00000 1.07114 9 3 C 1S 0.00000 0.00000 0.00000 1.10055 10 1PX 0.00000 0.00000 0.00000 0.00000 1.00954 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.99311 12 1PZ 0.00000 1.05070 13 4 C 1S 0.00000 0.00000 1.10055 14 1PX 0.00000 0.00000 0.00000 1.00957 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99307 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.05069 17 5 H 1S 0.00000 0.86534 18 6 H 1S 0.00000 0.00000 0.86534 19 7 H 1S 0.00000 0.00000 0.00000 0.86249 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86250 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 C 1S 1.11901 22 1PX 0.00000 1.02285 23 1PY 0.00000 0.00000 1.02276 24 1PZ 0.00000 0.00000 0.00000 1.11573 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.86255 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 11 H 1S 0.85614 27 12 C 1S 0.00000 1.11901 28 1PX 0.00000 0.00000 1.02285 29 1PY 0.00000 0.00000 0.00000 1.02275 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.11571 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.85615 32 14 H 1S 0.00000 0.86254 33 15 H 1S 0.00000 0.00000 0.85080 34 16 H 1S 0.00000 0.00000 0.00000 0.85080 Gross orbital populations: 1 1 1 C 1S 1.12398 2 1PX 0.98518 3 1PY 1.08812 4 1PZ 1.07117 5 2 C 1S 1.12398 6 1PX 0.98517 7 1PY 1.08814 8 1PZ 1.07114 9 3 C 1S 1.10055 10 1PX 1.00954 11 1PY 0.99311 12 1PZ 1.05070 13 4 C 1S 1.10055 14 1PX 1.00957 15 1PY 0.99307 16 1PZ 1.05069 17 5 H 1S 0.86534 18 6 H 1S 0.86534 19 7 H 1S 0.86249 20 8 H 1S 0.86250 21 9 C 1S 1.11901 22 1PX 1.02285 23 1PY 1.02276 24 1PZ 1.11573 25 10 H 1S 0.86255 26 11 H 1S 0.85614 27 12 C 1S 1.11901 28 1PX 1.02285 29 1PY 1.02275 30 1PZ 1.11571 31 13 H 1S 0.85615 32 14 H 1S 0.86254 33 15 H 1S 0.85080 34 16 H 1S 0.85080 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268455 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268429 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153914 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153894 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865336 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865339 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862495 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862496 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.280348 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862550 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856139 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.280323 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.856145 0.000000 0.000000 0.000000 14 H 0.000000 0.862543 0.000000 0.000000 15 H 0.000000 0.000000 0.850796 0.000000 16 H 0.000000 0.000000 0.000000 0.850799 Mulliken charges: 1 1 C -0.268455 2 C -0.268429 3 C -0.153914 4 C -0.153894 5 H 0.134664 6 H 0.134661 7 H 0.137505 8 H 0.137504 9 C -0.280348 10 H 0.137450 11 H 0.143861 12 C -0.280323 13 H 0.143855 14 H 0.137457 15 H 0.149204 16 H 0.149201 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015413 2 C 0.015434 3 C -0.016409 4 C -0.016390 9 C 0.000962 12 C 0.000989 APT charges: 1 1 C -0.219768 2 C -0.219706 3 C -0.194423 4 C -0.194338 5 H 0.154945 6 H 0.154944 7 H 0.154277 8 H 0.154266 9 C -0.303783 10 H 0.150703 11 H 0.135713 12 C -0.303746 13 H 0.135690 14 H 0.150721 15 H 0.122216 16 H 0.122215 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057394 2 C 0.057452 3 C -0.040146 4 C -0.040071 9 C -0.017367 12 C -0.017336 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= 0.0001 Z= 0.1478 Tot= 0.5517 N-N= 1.440475616738D+02 E-N=-2.461450238659D+02 KE=-2.102708089629D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057675 -1.075216 2 O -0.952670 -0.971435 3 O -0.926206 -0.941247 4 O -0.805979 -0.818338 5 O -0.751838 -0.777567 6 O -0.656497 -0.680202 7 O -0.619268 -0.613093 8 O -0.588258 -0.586489 9 O -0.530479 -0.499587 10 O -0.512347 -0.489805 11 O -0.501742 -0.505141 12 O -0.462277 -0.453809 13 O -0.461036 -0.480587 14 O -0.440243 -0.447735 15 O -0.429246 -0.457700 16 O -0.327549 -0.360858 17 O -0.325339 -0.354730 18 V 0.017312 -0.260075 19 V 0.030673 -0.254559 20 V 0.098258 -0.218327 21 V 0.184952 -0.168036 22 V 0.193647 -0.188149 23 V 0.209700 -0.151708 24 V 0.210099 -0.237062 25 V 0.216292 -0.211593 26 V 0.218222 -0.178889 27 V 0.224920 -0.243721 28 V 0.229010 -0.244542 29 V 0.234954 -0.245863 30 V 0.238255 -0.188989 31 V 0.239724 -0.207086 32 V 0.244456 -0.201746 33 V 0.244615 -0.228608 34 V 0.249276 -0.209645 Total kinetic energy from orbitals=-2.102708089629D+01 Exact polarizability: 62.754 0.001 67.156 6.718 -0.002 33.561 Approx polarizability: 52.470 0.000 60.150 7.646 -0.003 24.974 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 --- -948.4431 -3.8706 -1.1426 -0.1962 -0.0062 2.5658 Low frequencies --- 3.6908 145.0883 200.4932 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5151492 4.9023920 3.6307355 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 -- -948.4431 145.0883 200.4932 Red. masses -- 6.8333 2.0456 4.7251 Frc consts -- 3.6216 0.0254 0.1119 IR Inten -- 15.7427 0.5782 2.1958 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 6 0.33 -0.09 -0.09 0.07 -0.05 0.05 -0.24 0.15 0.10 3 6 -0.03 -0.11 -0.04 0.01 0.02 0.05 -0.12 0.08 0.06 4 6 -0.03 0.11 -0.04 -0.01 0.02 -0.05 0.12 0.08 -0.06 5 1 0.10 0.06 -0.07 -0.06 -0.04 -0.14 0.26 0.14 -0.10 6 1 0.10 -0.06 -0.07 0.06 -0.04 0.14 -0.26 0.14 0.10 7 1 -0.10 0.05 0.13 0.00 0.08 0.10 -0.22 0.04 0.12 8 1 -0.10 -0.05 0.13 0.00 0.08 -0.10 0.22 0.04 -0.12 9 6 -0.31 -0.14 0.12 0.07 0.04 0.16 -0.02 -0.21 0.09 10 1 0.19 0.05 -0.08 0.02 0.28 0.37 0.09 -0.09 0.12 11 1 0.19 0.05 -0.08 0.20 -0.21 0.30 0.17 -0.30 0.09 12 6 -0.31 0.14 0.12 -0.07 0.04 -0.16 0.02 -0.21 -0.09 13 1 0.19 -0.05 -0.08 -0.20 -0.21 -0.29 -0.17 -0.30 -0.09 14 1 0.19 -0.05 -0.08 -0.02 0.28 -0.37 -0.09 -0.09 -0.12 15 1 -0.25 -0.07 0.17 -0.10 -0.12 -0.02 0.03 0.10 -0.01 16 1 -0.25 0.07 0.17 0.10 -0.12 0.02 -0.03 0.10 0.01 4 5 6 A A A Frequencies -- 272.3653 355.0943 406.8250 Red. masses -- 2.6569 2.7481 2.0296 Frc consts -- 0.1161 0.2042 0.1979 IR Inten -- 0.4120 0.6346 1.2551 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 6 -0.03 -0.07 0.16 0.02 -0.22 0.01 0.05 -0.01 -0.06 3 6 0.14 0.00 -0.09 -0.13 0.00 -0.04 -0.11 -0.03 0.12 4 6 0.14 0.00 -0.09 -0.13 0.00 -0.04 0.11 -0.03 -0.12 5 1 -0.03 0.06 0.35 0.09 0.21 0.26 0.06 0.00 0.09 6 1 -0.03 -0.06 0.35 0.09 -0.21 0.26 -0.06 0.00 -0.09 7 1 0.33 0.04 -0.21 -0.19 0.11 0.10 -0.39 0.01 0.36 8 1 0.33 -0.04 -0.21 -0.19 -0.11 0.10 0.39 0.01 -0.36 9 6 -0.10 0.00 -0.07 0.11 0.00 0.00 -0.11 0.03 0.02 10 1 -0.03 -0.01 -0.13 0.09 -0.01 0.01 -0.17 -0.03 0.01 11 1 -0.20 0.00 -0.06 0.09 -0.01 0.01 -0.18 0.06 0.01 12 6 -0.10 0.00 -0.07 0.11 0.00 0.00 0.11 0.03 -0.02 13 1 -0.20 0.00 -0.06 0.09 0.01 0.01 0.18 0.06 -0.01 14 1 -0.03 0.01 -0.13 0.09 0.01 0.01 0.17 -0.03 -0.01 15 1 -0.12 0.22 0.14 0.02 0.47 -0.07 -0.29 0.02 0.13 16 1 -0.13 -0.22 0.14 0.02 -0.47 -0.07 0.29 0.02 -0.13 7 8 9 A A A Frequencies -- 467.4723 592.4268 661.9958 Red. masses -- 3.6321 2.3567 1.0869 Frc consts -- 0.4677 0.4873 0.2806 IR Inten -- 3.5588 3.2321 5.9916 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 6 0.09 0.02 -0.08 0.03 0.09 0.07 -0.01 0.01 -0.01 3 6 -0.08 0.04 0.07 0.12 -0.13 0.13 0.00 0.00 -0.02 4 6 0.08 0.04 -0.07 -0.12 -0.13 -0.13 0.00 0.00 -0.02 5 1 -0.09 0.02 0.17 0.14 0.08 0.30 -0.02 -0.01 -0.02 6 1 0.09 0.02 -0.17 -0.14 0.08 -0.30 -0.02 0.01 -0.02 7 1 -0.25 0.07 0.22 0.22 -0.05 0.08 -0.03 0.00 0.01 8 1 0.25 0.07 -0.22 -0.22 -0.05 -0.08 -0.03 0.00 0.01 9 6 0.27 -0.07 -0.11 0.01 0.00 0.00 0.02 0.00 0.05 10 1 0.30 -0.06 -0.14 0.00 0.00 0.01 0.41 -0.08 -0.29 11 1 0.29 -0.05 -0.11 0.04 -0.01 0.00 -0.47 0.08 0.08 12 6 -0.27 -0.07 0.11 -0.01 0.00 0.00 0.02 0.00 0.05 13 1 -0.29 -0.05 0.11 -0.04 -0.01 0.00 -0.47 -0.07 0.08 14 1 -0.30 -0.06 0.14 0.00 0.00 -0.01 0.41 0.08 -0.29 15 1 -0.01 0.13 0.00 -0.10 0.48 -0.17 0.02 -0.02 -0.02 16 1 0.01 0.13 0.00 0.10 0.48 0.17 0.02 0.02 -0.02 10 11 12 A A A Frequencies -- 712.9251 796.7656 863.1473 Red. masses -- 1.1618 1.2233 1.0314 Frc consts -- 0.3479 0.4576 0.4527 IR Inten -- 23.7724 0.0021 9.0595 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.02 -0.02 0.03 0.03 0.00 0.00 0.00 2 6 0.00 -0.04 0.02 0.02 0.03 -0.03 0.00 0.00 0.00 3 6 -0.05 -0.01 0.03 0.07 -0.02 -0.03 -0.01 0.00 0.00 4 6 -0.05 0.01 0.03 -0.07 -0.02 0.03 -0.01 0.00 0.00 5 1 0.32 0.10 -0.31 0.40 0.11 -0.33 0.00 0.00 0.00 6 1 0.32 -0.10 -0.31 -0.40 0.11 0.33 0.00 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 1 0.28 0.02 -0.24 0.05 -0.01 -0.06 0.03 0.00 -0.03 9 6 0.03 0.00 -0.02 0.02 -0.01 -0.01 -0.01 0.00 -0.03 10 1 0.04 -0.01 -0.04 0.06 -0.02 -0.04 0.22 0.42 0.16 11 1 -0.01 0.02 -0.02 0.03 0.02 -0.03 -0.04 -0.42 0.26 12 6 0.03 0.00 -0.02 -0.02 -0.01 0.01 -0.01 0.00 -0.03 13 1 -0.01 -0.02 -0.02 -0.03 0.02 0.03 -0.04 0.42 0.26 14 1 0.04 0.01 -0.04 -0.06 -0.02 0.04 0.22 -0.42 0.16 15 1 -0.29 -0.16 0.18 -0.36 -0.14 0.20 0.02 -0.01 -0.01 16 1 -0.29 0.16 0.18 0.36 -0.14 -0.20 0.02 0.01 -0.01 13 14 15 A A A Frequencies -- 898.0233 924.2031 927.0524 Red. masses -- 1.2695 1.1337 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.8765 26.8068 0.8798 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 6 -0.03 -0.01 0.05 -0.01 0.04 0.01 0.00 0.00 0.00 3 6 0.01 -0.04 -0.04 0.04 0.02 -0.04 0.01 0.00 0.01 4 6 0.01 0.04 -0.04 0.04 -0.02 -0.04 -0.01 0.00 -0.01 5 1 -0.32 -0.02 -0.06 0.45 0.03 -0.03 -0.01 0.00 -0.02 6 1 -0.32 0.02 -0.06 0.45 -0.03 -0.03 0.01 0.00 0.02 7 1 -0.20 0.06 0.19 -0.34 0.02 0.27 0.00 0.02 0.03 8 1 -0.20 -0.06 0.19 -0.34 -0.02 0.27 0.00 0.02 -0.03 9 6 0.05 -0.04 -0.03 0.00 0.01 -0.01 0.01 0.00 0.05 10 1 0.21 0.03 -0.10 -0.07 0.02 0.05 0.45 0.02 -0.25 11 1 0.24 -0.01 -0.07 -0.10 -0.02 0.03 -0.46 -0.02 0.13 12 6 0.05 0.04 -0.03 0.00 -0.01 -0.01 -0.01 0.00 -0.05 13 1 0.23 0.01 -0.07 -0.09 0.02 0.03 0.46 -0.02 -0.13 14 1 0.21 -0.03 -0.10 -0.07 -0.02 0.05 -0.45 0.02 0.25 15 1 -0.27 -0.26 0.21 -0.27 0.11 0.05 0.05 -0.01 -0.02 16 1 -0.27 0.26 0.21 -0.27 -0.11 0.05 -0.04 -0.01 0.02 16 17 18 A A A Frequencies -- 954.6970 973.5437 1035.6298 Red. masses -- 1.3242 1.4214 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4536 2.0768 0.7624 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 6 0.01 0.10 -0.03 -0.02 0.02 0.02 -0.03 -0.03 0.02 3 6 -0.04 0.02 0.03 0.10 -0.02 -0.08 0.01 0.02 -0.02 4 6 -0.04 -0.02 0.03 -0.10 -0.02 0.08 -0.01 0.02 0.02 5 1 0.04 -0.11 0.42 -0.17 -0.01 0.05 -0.19 -0.08 0.27 6 1 0.04 0.11 0.42 0.17 -0.01 -0.05 0.19 -0.08 -0.27 7 1 0.10 -0.11 -0.17 -0.48 0.03 0.42 0.03 0.07 0.00 8 1 0.10 0.11 -0.17 0.48 0.03 -0.42 -0.03 0.07 0.00 9 6 0.02 -0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 0.02 10 1 0.21 0.02 -0.10 0.00 0.02 0.01 0.28 0.05 -0.16 11 1 0.20 0.02 -0.07 0.04 -0.01 0.00 0.29 0.10 -0.10 12 6 0.02 0.03 -0.01 0.01 0.00 0.00 0.04 0.00 -0.02 13 1 0.21 -0.02 -0.07 -0.04 -0.01 0.00 -0.29 0.10 0.10 14 1 0.21 -0.02 -0.10 0.00 0.02 -0.01 -0.28 0.05 0.16 15 1 -0.31 0.23 -0.01 0.20 0.00 -0.07 -0.39 -0.02 0.12 16 1 -0.31 -0.23 -0.01 -0.20 0.00 0.07 0.39 -0.02 -0.12 19 20 21 A A A Frequencies -- 1047.8477 1092.3053 1092.6803 Red. masses -- 1.4826 1.2138 1.3309 Frc consts -- 0.9591 0.8533 0.9362 IR Inten -- 10.1512 110.9950 2.4970 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 0.04 0.06 0.02 -0.05 0.06 0.03 -0.03 2 6 0.01 0.10 -0.04 0.05 -0.02 -0.05 -0.07 0.03 0.04 3 6 0.01 -0.06 0.07 0.00 -0.02 0.02 0.01 -0.02 -0.01 4 6 -0.01 -0.06 -0.07 0.00 0.01 0.03 -0.01 -0.02 0.00 5 1 -0.39 0.05 -0.28 -0.27 -0.04 0.16 -0.30 -0.03 0.08 6 1 0.39 0.05 0.28 -0.23 0.04 0.14 0.34 -0.03 -0.11 7 1 0.04 -0.20 -0.06 0.00 -0.06 -0.01 0.00 -0.07 -0.04 8 1 -0.04 -0.20 0.06 0.00 0.05 0.00 0.00 -0.08 0.04 9 6 -0.03 0.00 0.01 0.05 0.01 -0.02 0.08 0.01 -0.02 10 1 0.13 0.02 -0.08 -0.32 -0.08 0.17 -0.24 -0.09 0.12 11 1 0.20 0.04 -0.05 -0.39 -0.08 0.11 -0.32 0.00 0.06 12 6 0.03 0.00 -0.01 0.04 -0.01 -0.02 -0.09 0.01 0.02 13 1 -0.20 0.04 0.05 -0.34 0.08 0.10 0.37 -0.02 -0.08 14 1 -0.13 0.02 0.08 -0.29 0.07 0.15 0.28 -0.10 -0.14 15 1 0.15 -0.31 0.10 -0.35 -0.06 0.12 -0.30 -0.13 0.14 16 1 -0.15 -0.31 -0.10 -0.31 0.04 0.10 0.35 -0.14 -0.16 22 23 24 A A A Frequencies -- 1132.4197 1176.4930 1247.8618 Red. masses -- 1.4927 1.2989 1.1551 Frc consts -- 1.1278 1.0593 1.0597 IR Inten -- 0.3237 3.2346 0.8778 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 6 0.01 0.00 0.00 0.03 0.04 0.02 -0.05 0.00 -0.05 3 6 0.00 0.00 0.00 -0.06 0.07 -0.04 0.01 -0.03 0.02 4 6 0.00 0.00 0.00 -0.06 -0.07 -0.04 -0.01 -0.03 -0.02 5 1 0.03 0.00 -0.02 0.04 -0.06 0.14 0.03 -0.01 0.08 6 1 -0.03 0.00 0.02 0.04 0.06 0.14 -0.03 -0.01 -0.08 7 1 -0.01 0.01 0.01 0.20 0.60 0.13 0.26 0.55 0.21 8 1 0.01 0.01 -0.01 0.20 -0.60 0.13 -0.26 0.55 -0.21 9 6 0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 10 1 -0.14 -0.46 -0.12 -0.05 -0.01 0.03 -0.04 0.00 0.03 11 1 0.03 0.44 -0.17 -0.04 0.00 0.01 -0.01 0.01 -0.01 12 6 -0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 13 1 -0.03 0.44 0.17 -0.04 0.00 0.01 0.01 0.01 0.01 14 1 0.14 -0.46 0.12 -0.05 0.01 0.03 0.04 0.00 -0.03 15 1 0.07 0.04 -0.04 0.04 -0.17 0.05 0.12 -0.20 0.10 16 1 -0.07 0.04 0.04 0.04 0.17 0.05 -0.12 -0.20 -0.10 25 26 27 A A A Frequencies -- 1298.1084 1306.1388 1324.1695 Red. masses -- 1.1634 1.0427 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1955 0.3239 23.8880 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 6 -0.02 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 3 6 0.04 -0.04 0.05 0.01 0.00 0.01 0.00 0.00 0.00 4 6 0.04 0.04 0.05 0.01 0.00 0.01 0.00 0.00 0.00 5 1 -0.16 0.01 -0.30 -0.04 0.00 0.02 0.01 0.00 0.02 6 1 -0.16 -0.01 -0.30 -0.04 0.00 0.02 -0.01 0.00 -0.02 7 1 0.18 0.30 0.16 0.00 0.01 0.01 0.00 0.01 0.00 8 1 0.18 -0.30 0.16 0.00 -0.01 0.01 0.00 0.01 0.00 9 6 -0.01 0.00 0.00 0.00 0.04 0.00 -0.01 0.07 0.00 10 1 0.03 0.00 -0.02 0.08 0.43 0.23 -0.07 -0.39 -0.28 11 1 0.02 -0.01 0.00 -0.11 0.44 -0.22 0.15 -0.41 0.26 12 6 -0.01 0.00 0.00 0.00 -0.04 0.00 0.01 0.07 0.00 13 1 0.02 0.01 0.00 -0.11 -0.44 -0.22 -0.15 -0.41 -0.26 14 1 0.03 0.00 -0.02 0.08 -0.43 0.23 0.07 -0.39 0.29 15 1 -0.19 0.42 -0.12 -0.04 -0.02 0.01 -0.01 -0.02 0.01 16 1 -0.19 -0.42 -0.12 -0.04 0.02 0.01 0.01 -0.02 -0.01 28 29 30 A A A Frequencies -- 1328.2484 1388.7425 1444.0549 Red. masses -- 1.1035 2.1709 3.9021 Frc consts -- 1.1471 2.4668 4.7942 IR Inten -- 9.6675 15.5265 1.3784 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 6 0.03 0.02 0.03 0.10 0.07 0.12 0.03 -0.08 -0.06 3 6 0.02 0.03 0.03 -0.07 0.12 -0.07 0.05 0.22 0.04 4 6 -0.02 0.03 -0.03 -0.07 -0.12 -0.07 0.05 -0.22 0.04 5 1 0.26 0.00 0.42 -0.25 -0.06 -0.41 -0.24 0.02 -0.05 6 1 -0.26 0.01 -0.42 -0.25 0.06 -0.41 -0.24 -0.02 -0.05 7 1 -0.06 -0.17 -0.05 -0.15 -0.18 -0.18 -0.09 -0.03 0.01 8 1 0.06 -0.17 0.05 -0.15 0.18 -0.18 -0.09 0.03 0.01 9 6 0.00 0.00 0.00 0.02 -0.04 -0.01 -0.07 0.26 0.03 10 1 0.00 0.00 0.01 -0.05 0.02 0.08 0.14 -0.04 -0.31 11 1 0.00 0.02 -0.01 -0.08 0.03 -0.02 0.30 -0.05 0.12 12 6 0.00 0.00 0.00 0.02 0.04 -0.01 -0.07 -0.26 0.03 13 1 0.00 0.02 0.01 -0.08 -0.03 -0.02 0.30 0.05 0.12 14 1 0.00 0.00 -0.01 -0.05 -0.02 0.08 0.14 0.04 -0.31 15 1 0.15 -0.44 0.09 -0.01 0.32 -0.01 -0.25 -0.08 0.09 16 1 -0.15 -0.44 -0.09 -0.01 -0.32 -0.01 -0.25 0.08 0.09 31 32 33 A A A Frequencies -- 1605.9565 1609.6817 2704.6686 Red. masses -- 8.9525 7.0475 1.0872 Frc consts -- 13.6038 10.7589 4.6858 IR Inten -- 1.6031 0.1678 0.7444 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 6 0.12 0.15 0.13 -0.20 -0.18 -0.20 0.00 0.01 -0.01 3 6 -0.14 -0.35 -0.12 0.25 0.21 0.23 0.00 0.00 0.00 4 6 -0.14 0.35 -0.12 -0.25 0.21 -0.23 0.00 0.00 0.00 5 1 0.05 -0.10 0.04 -0.02 -0.16 -0.09 0.01 -0.08 0.00 6 1 0.05 0.09 0.05 0.02 -0.16 0.09 -0.01 -0.09 0.00 7 1 0.01 -0.03 -0.07 -0.08 -0.37 0.00 -0.02 0.02 -0.03 8 1 0.01 0.03 -0.07 0.08 -0.37 0.00 0.02 0.02 0.03 9 6 0.01 0.39 -0.01 0.01 0.01 -0.01 -0.02 0.00 -0.05 10 1 -0.11 0.00 -0.18 -0.05 -0.03 0.02 0.24 -0.27 0.33 11 1 0.08 0.00 0.19 0.00 -0.02 0.01 0.06 0.26 0.39 12 6 0.01 -0.39 0.00 -0.01 0.01 0.01 0.02 0.00 0.05 13 1 0.08 0.00 0.19 0.00 -0.02 -0.02 -0.06 0.26 -0.39 14 1 -0.11 0.00 -0.18 0.06 -0.03 -0.02 -0.24 -0.27 -0.33 15 1 0.11 0.14 0.02 0.09 0.16 0.09 -0.05 -0.05 -0.14 16 1 0.11 -0.13 0.01 -0.09 0.16 -0.09 0.05 -0.05 0.14 34 35 36 A A A Frequencies -- 2708.6671 2711.7189 2735.7954 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7089 4.7167 4.8808 IR Inten -- 26.4654 10.0017 86.9611 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 6 0.01 -0.04 0.04 0.01 -0.04 0.04 0.00 0.00 0.00 3 6 -0.01 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 4 6 -0.01 0.00 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 5 1 0.05 -0.35 -0.01 -0.05 0.37 0.01 0.01 -0.06 0.00 6 1 0.05 0.36 -0.01 0.05 0.37 -0.01 0.01 0.06 0.00 7 1 0.09 -0.08 0.11 0.11 -0.10 0.14 0.02 -0.02 0.02 8 1 0.09 0.08 0.11 -0.11 -0.10 -0.14 0.02 0.02 0.02 9 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 0.06 10 1 0.03 -0.03 0.04 0.06 -0.07 0.09 -0.24 0.29 -0.34 11 1 0.00 0.02 0.02 0.01 0.07 0.10 -0.06 -0.27 -0.39 12 6 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.06 13 1 0.00 -0.02 0.02 -0.02 0.07 -0.10 -0.06 0.27 -0.39 14 1 0.03 0.03 0.04 -0.06 -0.07 -0.09 -0.24 -0.29 -0.34 15 1 -0.18 -0.16 -0.53 0.17 0.16 0.49 -0.01 -0.01 -0.03 16 1 -0.18 0.16 -0.53 -0.16 0.16 -0.49 -0.01 0.01 -0.03 37 38 39 A A A Frequencies -- 2752.0788 2758.4336 2762.5912 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7881 4.7203 4.7288 IR Inten -- 65.8076 90.7399 28.2136 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 6 0.00 0.02 -0.01 0.00 -0.02 0.00 -0.01 -0.03 -0.02 3 6 -0.03 0.03 -0.03 0.01 -0.01 0.02 0.00 0.00 0.00 4 6 0.03 0.03 0.03 0.01 0.01 0.02 0.00 0.00 0.00 5 1 0.02 -0.16 -0.01 0.04 -0.28 -0.03 -0.06 0.50 0.05 6 1 -0.02 -0.16 0.01 0.04 0.28 -0.03 0.06 0.50 -0.05 7 1 0.37 -0.32 0.47 -0.16 0.14 -0.20 0.02 -0.01 0.02 8 1 -0.37 -0.32 -0.47 -0.16 -0.14 -0.20 -0.01 -0.01 -0.02 9 6 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.01 0.02 0.00 10 1 0.01 -0.01 0.02 -0.19 0.20 -0.28 0.11 -0.12 0.16 11 1 -0.01 -0.02 -0.04 0.07 0.21 0.36 -0.04 -0.13 -0.21 12 6 0.00 0.00 0.00 0.01 0.03 -0.01 0.01 0.02 0.00 13 1 0.01 -0.02 0.04 0.07 -0.21 0.36 0.04 -0.13 0.21 14 1 -0.01 -0.01 -0.02 -0.19 -0.20 -0.28 -0.11 -0.12 -0.16 15 1 -0.04 -0.03 -0.11 0.02 0.03 0.07 -0.10 -0.13 -0.32 16 1 0.04 -0.03 0.11 0.02 -0.04 0.07 0.10 -0.13 0.32 40 41 42 A A A Frequencies -- 2763.7484 2771.6677 2774.1289 Red. masses -- 1.0706 1.0500 1.0525 Frc consts -- 4.8181 4.7523 4.7722 IR Inten -- 118.1267 24.6956 140.9875 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 6 0.01 0.00 0.02 0.01 0.03 0.02 0.01 0.01 0.01 3 6 0.03 -0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.03 0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 -0.01 0.10 0.01 -0.06 0.51 0.05 0.03 -0.26 -0.03 6 1 -0.01 -0.10 0.01 -0.06 -0.51 0.05 -0.03 -0.26 0.03 7 1 -0.34 0.29 -0.42 0.04 -0.03 0.04 -0.04 0.03 -0.05 8 1 -0.34 -0.29 -0.42 0.04 0.03 0.05 0.04 0.03 0.05 9 6 0.00 0.01 0.01 0.01 -0.02 0.00 -0.01 0.04 0.00 10 1 0.07 -0.07 0.11 -0.12 0.13 -0.18 0.21 -0.22 0.31 11 1 -0.03 -0.10 -0.16 0.04 0.12 0.20 -0.07 -0.22 -0.37 12 6 0.00 -0.01 0.00 0.01 0.02 0.00 0.01 0.04 0.00 13 1 -0.03 0.10 -0.16 0.04 -0.12 0.20 0.07 -0.22 0.37 14 1 0.07 0.07 0.11 -0.13 -0.13 -0.18 -0.21 -0.22 -0.31 15 1 -0.07 -0.07 -0.20 -0.09 -0.12 -0.29 0.06 0.07 0.19 16 1 -0.07 0.07 -0.20 -0.09 0.12 -0.29 -0.06 0.07 -0.19 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.24729 466.80078 734.90865 X 0.99964 0.00010 0.02685 Y -0.00010 1.00000 -0.00001 Z -0.02685 0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11786 Rotational constants (GHZ): 4.39915 3.86619 2.45574 1 imaginary frequencies ignored. Zero-point vibrational energy 339296.6 (Joules/Mol) 81.09382 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.75 288.46 391.87 510.90 585.33 (Kelvin) 672.59 852.37 952.46 1025.74 1146.37 1241.87 1292.05 1329.72 1333.82 1373.59 1400.71 1490.04 1507.62 1571.58 1572.12 1629.30 1692.71 1795.39 1867.69 1879.24 1905.18 1911.05 1998.09 2077.67 2310.61 2315.97 3891.41 3897.16 3901.55 3936.19 3959.62 3968.77 3974.75 3976.41 3987.81 3991.35 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136594 Thermal correction to Gibbs Free Energy= 0.099767 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248510 Sum of electronic and thermal Enthalpies= 0.249454 Sum of electronic and thermal Free Energies= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.776 77.508 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.934 Vibration 1 0.616 1.908 2.736 Vibration 2 0.638 1.839 2.129 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.128986D-45 -45.889457 -105.664380 Total V=0 0.356991D+14 13.552657 31.206147 Vib (Bot) 0.328620D-58 -58.483306 -134.662790 Vib (Bot) 1 0.139951D+01 0.145975 0.336120 Vib (Bot) 2 0.994337D+00 -0.002466 -0.005679 Vib (Bot) 3 0.708709D+00 -0.149532 -0.344310 Vib (Bot) 4 0.517853D+00 -0.285794 -0.658064 Vib (Bot) 5 0.435916D+00 -0.360597 -0.830306 Vib (Bot) 6 0.361589D+00 -0.441784 -1.017246 Vib (Bot) 7 0.254009D+00 -0.595151 -1.370386 Vib (V=0) 0.909512D+01 0.958808 2.207738 Vib (V=0) 1 0.198614D+01 0.298010 0.686194 Vib (V=0) 2 0.161297D+01 0.207627 0.478078 Vib (V=0) 3 0.136733D+01 0.135875 0.312863 Vib (V=0) 4 0.121984D+01 0.086303 0.198721 Vib (V=0) 5 0.116334D+01 0.065707 0.151297 Vib (V=0) 6 0.111705D+01 0.048071 0.110688 Vib (V=0) 7 0.106082D+01 0.025642 0.059043 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134292D+06 5.128052 11.807775 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030117 0.000022137 0.000006033 2 6 -0.000023082 -0.000007105 0.000012617 3 6 0.000016235 0.000082425 -0.000002922 4 6 0.000023989 -0.000093372 0.000008106 5 1 0.000004348 0.000002196 -0.000011704 6 1 0.000001143 -0.000002203 -0.000009835 7 1 -0.000006219 0.000003766 0.000005113 8 1 -0.000005855 -0.000003354 0.000005426 9 6 0.000008836 0.000016862 -0.000007594 10 1 0.000000770 0.000001939 0.000000169 11 1 0.000001621 -0.000002736 0.000001627 12 6 0.000007923 -0.000013484 -0.000010176 13 1 0.000004584 0.000002178 0.000004824 14 1 0.000001396 -0.000006198 0.000000885 15 1 -0.000004513 -0.000006681 0.000001357 16 1 -0.000001061 0.000003629 -0.000003927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093372 RMS 0.000020408 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000073658 RMS 0.000009409 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 --- -0.10192 0.00172 0.00750 0.00995 0.01027 Eigenvalues --- 0.01719 0.01915 0.02329 0.02698 0.02798 Eigenvalues --- 0.03030 0.03066 0.03218 0.04148 0.04157 Eigenvalues --- 0.04301 0.04757 0.04799 0.05106 0.06052 Eigenvalues --- 0.06091 0.06241 0.07164 0.08993 0.10734 Eigenvalues --- 0.11016 0.12591 0.13264 0.25789 0.25890 Eigenvalues --- 0.25936 0.26063 0.26621 0.27253 0.27335 Eigenvalues --- 0.27569 0.27905 0.28108 0.40497 0.56158 Eigenvalues --- 0.56701 0.64392 Eigenvectors required to have negative eigenvalues: R7 R3 R14 R9 D43 1 -0.59267 -0.59264 0.16019 -0.15728 0.15624 D39 D5 D20 R5 R1 1 -0.15617 0.13976 -0.13975 0.13637 0.13637 Angle between quadratic step and forces= 78.20 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021389 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60741 -0.00003 0.00000 -0.00003 -0.00003 2.60738 R2 2.04451 0.00000 0.00000 0.00003 0.00003 2.04454 R3 3.99652 0.00001 0.00000 -0.00025 -0.00025 3.99626 R4 2.05143 0.00000 0.00000 -0.00002 -0.00002 2.05141 R5 2.60739 -0.00002 0.00000 -0.00001 -0.00001 2.60738 R6 2.04452 0.00000 0.00000 0.00001 0.00001 2.04454 R7 3.99624 0.00002 0.00000 0.00003 0.00003 3.99626 R8 2.05144 -0.00001 0.00000 -0.00004 -0.00004 2.05141 R9 2.66648 0.00007 0.00000 0.00012 0.00012 2.66661 R10 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05918 R11 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05918 R12 2.04617 0.00000 0.00000 0.00001 0.00001 2.04619 R13 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R14 2.61113 -0.00001 0.00000 0.00001 0.00001 2.61114 R15 2.04722 0.00000 0.00000 -0.00003 -0.00003 2.04720 R16 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 A1 2.11125 0.00000 0.00000 -0.00012 -0.00012 2.11113 A2 1.74394 0.00000 0.00000 0.00006 0.00006 1.74401 A3 2.12513 0.00000 0.00000 0.00007 0.00007 2.12521 A4 1.78154 0.00000 0.00000 -0.00020 -0.00020 1.78134 A5 1.97859 0.00000 0.00000 0.00003 0.00003 1.97862 A6 1.52516 0.00000 0.00000 0.00021 0.00021 1.52537 A7 2.11123 0.00000 0.00000 -0.00010 -0.00010 2.11113 A8 1.74390 0.00000 0.00000 0.00010 0.00010 1.74401 A9 2.12515 0.00000 0.00000 0.00006 0.00006 2.12521 A10 1.78144 0.00000 0.00000 -0.00010 -0.00010 1.78134 A11 1.97856 0.00000 0.00000 0.00006 0.00006 1.97862 A12 1.52541 0.00000 0.00000 -0.00004 -0.00004 1.52537 A13 2.10684 -0.00001 0.00000 0.00000 0.00000 2.10684 A14 2.09684 0.00000 0.00000 0.00002 0.00002 2.09686 A15 2.06544 0.00001 0.00000 0.00001 0.00001 2.06545 A16 2.10685 0.00000 0.00000 -0.00001 -0.00001 2.10684 A17 2.09684 0.00000 0.00000 0.00002 0.00002 2.09686 A18 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A19 1.56401 0.00000 0.00000 -0.00001 -0.00001 1.56401 A20 1.57194 0.00000 0.00000 0.00015 0.00015 1.57209 A21 1.91788 0.00000 0.00000 0.00002 0.00002 1.91790 A22 1.99327 0.00000 0.00000 -0.00003 -0.00003 1.99325 A23 2.11020 0.00000 0.00000 -0.00007 -0.00007 2.11013 A24 2.10571 0.00000 0.00000 0.00003 0.00003 2.10574 A25 1.91788 0.00000 0.00000 0.00002 0.00002 1.91790 A26 1.57213 0.00000 0.00000 -0.00005 -0.00005 1.57209 A27 1.56391 0.00000 0.00000 0.00010 0.00010 1.56401 A28 2.10565 0.00000 0.00000 0.00009 0.00009 2.10574 A29 2.11024 0.00000 0.00000 -0.00011 -0.00011 2.11013 A30 1.99325 0.00000 0.00000 0.00000 0.00000 1.99325 D1 -2.97188 0.00001 0.00000 0.00028 0.00028 -2.97159 D2 -0.01257 0.00001 0.00000 0.00038 0.00038 -0.01219 D3 -1.04072 0.00000 0.00000 0.00003 0.00003 -1.04069 D4 1.91858 0.00000 0.00000 0.00014 0.00014 1.91871 D5 0.58390 0.00001 0.00000 0.00035 0.00035 0.58425 D6 -2.73998 0.00001 0.00000 0.00045 0.00045 -2.73953 D7 3.05428 0.00000 0.00000 0.00017 0.00017 3.05445 D8 -1.23563 0.00000 0.00000 0.00014 0.00014 -1.23549 D9 0.90858 0.00001 0.00000 0.00024 0.00024 0.90882 D10 -1.04970 0.00000 0.00000 -0.00001 -0.00001 -1.04971 D11 0.94358 0.00000 0.00000 -0.00004 -0.00004 0.94354 D12 3.08779 0.00000 0.00000 0.00006 0.00006 3.08785 D13 0.92849 0.00000 0.00000 0.00005 0.00005 0.92854 D14 2.92176 0.00000 0.00000 0.00002 0.00002 2.92179 D15 -1.21721 0.00000 0.00000 0.00013 0.00013 -1.21709 D16 2.97183 0.00000 0.00000 -0.00024 -0.00024 2.97159 D17 0.01259 -0.00001 0.00000 -0.00040 -0.00040 0.01219 D18 1.04084 0.00000 0.00000 -0.00015 -0.00015 1.04069 D19 -1.91841 0.00000 0.00000 -0.00031 -0.00031 -1.91871 D20 -0.58407 0.00000 0.00000 -0.00018 -0.00018 -0.58425 D21 2.73987 0.00000 0.00000 -0.00034 -0.00034 2.73953 D22 -0.90918 0.00000 0.00000 0.00035 0.00035 -0.90882 D23 1.23506 0.00000 0.00000 0.00043 0.00043 1.23549 D24 -3.05488 0.00000 0.00000 0.00043 0.00043 -3.05445 D25 -3.08831 0.00000 0.00000 0.00046 0.00046 -3.08785 D26 -0.94408 0.00000 0.00000 0.00054 0.00054 -0.94354 D27 1.04917 0.00000 0.00000 0.00054 0.00054 1.04971 D28 1.21667 0.00000 0.00000 0.00041 0.00041 1.21709 D29 -2.92228 0.00000 0.00000 0.00049 0.00049 -2.92179 D30 -0.92903 0.00000 0.00000 0.00049 0.00049 -0.92854 D31 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D32 -2.96246 0.00000 0.00000 -0.00015 -0.00015 -2.96261 D33 2.96251 0.00000 0.00000 0.00011 0.00011 2.96261 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 0.00034 0.00000 0.00000 -0.00034 -0.00034 0.00000 D36 -1.78812 0.00000 0.00000 -0.00034 -0.00034 -1.78847 D37 1.78069 0.00000 0.00000 -0.00026 -0.00026 1.78043 D38 -1.78011 0.00000 0.00000 -0.00031 -0.00031 -1.78043 D39 2.71460 0.00000 0.00000 -0.00031 -0.00031 2.71429 D40 0.00023 0.00000 0.00000 -0.00023 -0.00023 0.00000 D41 1.78859 0.00000 0.00000 -0.00012 -0.00012 1.78847 D42 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D43 -2.71425 0.00000 0.00000 -0.00004 -0.00004 -2.71429 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000835 0.001800 YES RMS Displacement 0.000214 0.001200 YES Predicted change in Energy=-1.821607D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,9) 2.1149 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0856 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3798 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0819 -DE/DX = 0.0 ! ! R7 R(2,12) 2.1147 -DE/DX = 0.0 ! ! R8 R(2,16) 1.0856 -DE/DX = 0.0 ! ! R9 R(3,4) 1.411 -DE/DX = 0.0001 ! ! R10 R(3,7) 1.0897 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0897 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0828 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0833 -DE/DX = 0.0 ! ! R14 R(9,12) 1.3818 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0833 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0828 -DE/DX = 0.0 ! ! A1 A(4,1,5) 120.9655 -DE/DX = 0.0 ! ! A2 A(4,1,9) 99.9207 -DE/DX = 0.0 ! ! A3 A(4,1,15) 121.7613 -DE/DX = 0.0 ! ! A4 A(5,1,9) 102.0748 -DE/DX = 0.0 ! ! A5 A(5,1,15) 113.3649 -DE/DX = 0.0 ! ! A6 A(9,1,15) 87.3851 -DE/DX = 0.0 ! ! A7 A(3,2,6) 120.9644 -DE/DX = 0.0 ! ! A8 A(3,2,12) 99.9184 -DE/DX = 0.0 ! ! A9 A(3,2,16) 121.762 -DE/DX = 0.0 ! ! A10 A(6,2,12) 102.0693 -DE/DX = 0.0 ! ! A11 A(6,2,16) 113.363 -DE/DX = 0.0 ! ! A12 A(12,2,16) 87.3997 -DE/DX = 0.0 ! ! A13 A(2,3,4) 120.7133 -DE/DX = 0.0 ! ! A14 A(2,3,7) 120.1399 -DE/DX = 0.0 ! ! A15 A(4,3,7) 118.3413 -DE/DX = 0.0 ! ! A16 A(1,4,3) 120.7134 -DE/DX = 0.0 ! ! A17 A(1,4,8) 120.1398 -DE/DX = 0.0 ! ! A18 A(3,4,8) 118.3417 -DE/DX = 0.0 ! ! A19 A(1,9,10) 89.6113 -DE/DX = 0.0 ! ! A20 A(1,9,11) 90.0653 -DE/DX = 0.0 ! ! A21 A(1,9,12) 109.8865 -DE/DX = 0.0 ! ! A22 A(10,9,11) 114.2062 -DE/DX = 0.0 ! ! A23 A(10,9,12) 120.9055 -DE/DX = 0.0 ! ! A24 A(11,9,12) 120.6482 -DE/DX = 0.0 ! ! A25 A(2,12,9) 109.8862 -DE/DX = 0.0 ! ! A26 A(2,12,13) 90.0765 -DE/DX = 0.0 ! ! A27 A(2,12,14) 89.6053 -DE/DX = 0.0 ! ! A28 A(9,12,13) 120.6451 -DE/DX = 0.0 ! ! A29 A(9,12,14) 120.9081 -DE/DX = 0.0 ! ! A30 A(13,12,14) 114.2047 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) -170.2761 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) -0.7205 -DE/DX = 0.0 ! ! D3 D(9,1,4,3) -59.6291 -DE/DX = 0.0 ! ! D4 D(9,1,4,8) 109.9265 -DE/DX = 0.0 ! ! D5 D(15,1,4,3) 33.4552 -DE/DX = 0.0 ! ! D6 D(15,1,4,8) -156.9892 -DE/DX = 0.0 ! ! D7 D(4,1,9,10) 174.9973 -DE/DX = 0.0 ! ! D8 D(4,1,9,11) -70.7964 -DE/DX = 0.0 ! ! D9 D(4,1,9,12) 52.0578 -DE/DX = 0.0 ! ! D10 D(5,1,9,10) -60.1433 -DE/DX = 0.0 ! ! D11 D(5,1,9,11) 54.0631 -DE/DX = 0.0 ! ! D12 D(5,1,9,12) 176.9173 -DE/DX = 0.0 ! ! D13 D(15,1,9,10) 53.1983 -DE/DX = 0.0 ! ! D14 D(15,1,9,11) 167.4046 -DE/DX = 0.0 ! ! D15 D(15,1,9,12) -69.7412 -DE/DX = 0.0 ! ! D16 D(6,2,3,4) 170.2735 -DE/DX = 0.0 ! ! D17 D(6,2,3,7) 0.7213 -DE/DX = 0.0 ! ! D18 D(12,2,3,4) 59.6356 -DE/DX = 0.0 ! ! D19 D(12,2,3,7) -109.9166 -DE/DX = 0.0 ! ! D20 D(16,2,3,4) -33.465 -DE/DX = 0.0 ! ! D21 D(16,2,3,7) 156.9828 -DE/DX = 0.0 ! ! D22 D(3,2,12,9) -52.0919 -DE/DX = 0.0 ! ! D23 D(3,2,12,13) 70.7637 -DE/DX = 0.0 ! ! D24 D(3,2,12,14) -175.0315 -DE/DX = 0.0 ! ! D25 D(6,2,12,9) -176.9472 -DE/DX = 0.0 ! ! D26 D(6,2,12,13) -54.0916 -DE/DX = 0.0 ! ! D27 D(6,2,12,14) 60.1131 -DE/DX = 0.0 ! ! D28 D(16,2,12,9) 69.7103 -DE/DX = 0.0 ! ! D29 D(16,2,12,13) -167.4341 -DE/DX = 0.0 ! ! D30 D(16,2,12,14) -53.2293 -DE/DX = 0.0 ! ! D31 D(2,3,4,1) 0.003 -DE/DX = 0.0 ! ! D32 D(2,3,4,8) -169.7364 -DE/DX = 0.0 ! ! D33 D(7,3,4,1) 169.7393 -DE/DX = 0.0 ! ! D34 D(7,3,4,8) -0.0002 -DE/DX = 0.0 ! ! D35 D(1,9,12,2) 0.0197 -DE/DX = 0.0 ! ! D36 D(1,9,12,13) -102.4519 -DE/DX = 0.0 ! ! D37 D(1,9,12,14) 102.0258 -DE/DX = 0.0 ! ! D38 D(10,9,12,2) -101.9931 -DE/DX = 0.0 ! ! D39 D(10,9,12,13) 155.5353 -DE/DX = 0.0 ! ! D40 D(10,9,12,14) 0.0131 -DE/DX = 0.0 ! ! D41 D(11,9,12,2) 102.4788 -DE/DX = 0.0 ! ! D42 D(11,9,12,13) 0.0072 -DE/DX = 0.0 ! ! D43 D(11,9,12,14) -155.515 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-293|Freq|RPM6|ZDO|C6H10|CP2215|22-Mar-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-0.8584532063,-0.647054665,0.0402983006|C,-0.85 36475426,2.1734079062,0.0411365012|C,-1.749552461,1.470457717,-0.73795 86618|C,-1.7519375712,0.0594167288,-0.7384032165|H,-0.7486494091,-1.71 76447746,-0.070621434|H,-0.7402145297,3.2436930073,-0.0691579144|H,-2. 3482675605,1.9889986962,-1.4863197965|H,-2.3524019042,-0.4566329312,-1 .4870848336|C,0.9649536451,0.0695594121,-0.7561360722|H,1.5052001974,- 0.4875035655,-0.0009891564|H,0.7838539379,-0.4823159375,-1.6705985761| C,0.9671130851,1.451310647,-0.7560051759|H,0.7876158132,2.0038792809,- 1.6703813517|H,1.5092586013,2.0065826635,-0.0008936011|H,-0.5247838062 ,-0.2777117654,1.0050335767|H,-0.5212880892,1.8024134602,1.0056974118| |Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=2.124e-010|RMSF= 2.041e-005|ZeroPoint=0.1292312|Thermal=0.1356493|Dipole=0.2101471,-0.0 002786,0.0543622|DipoleDeriv=-0.0179949,-0.0286223,-0.0415538,0.014589 3,-0.3494488,-0.0164075,-0.0278574,0.0232326,-0.29186,-0.0178722,0.027 5307,-0.0415202,-0.015786,-0.3494356,0.0165215,-0.0279432,-0.023115,-0 .2918111,-0.2893142,0.1393451,0.0600348,-0.0807752,-0.1167608,0.075206 2,-0.0741424,-0.0420618,-0.177195,-0.2893164,-0.1387441,0.0597009,0.08 14436,-0.1165228,-0.075366,-0.0739154,0.0423216,-0.1771736,0.1009374,- 0.0261874,-0.0083765,0.0106771,0.2532481,-0.0264595,-0.0070283,0.02583 31,0.1106509,0.1010188,0.0267095,-0.0082623,-0.010132,0.2531723,0.0265 695,-0.0071553,-0.0257251,0.1106399,0.1852923,-0.0601474,0.0161615,-0. 0743283,0.1123253,-0.0393499,0.0588531,-0.0460085,0.1652137,0.1857193, 0.0598878,0.0163273,0.0740319,0.1118134,0.0392628,0.0590408,0.045772,0 .1652666,-0.382001,0.1839238,-0.0473492,0.0124936,-0.2248334,-0.014224 4,0.0715025,-0.0077711,-0.304515,0.1917184,-0.024014,-0.0040908,-0.056 2184,0.1311674,-0.0200693,0.0745616,-0.0628566,0.1292221,0.1058305,0.0 080521,0.0105601,-0.0294244,0.1317324,0.0402508,-0.0905628,0.0751479,0 .1695769,-0.3825796,-0.1834265,-0.0474153,-0.0119188,-0.2242049,0.0143 945,0.0714484,0.007536,-0.3044548,0.1058728,-0.0079563,0.0104532,0.029 4997,0.1316605,-0.0402862,-0.0907403,-0.0748644,0.1695369,0.1919968,0. 023809,-0.0040291,0.056,0.1309213,0.0200828,0.0747293,0.0626265,0.1292 437,0.105257,-0.0235161,0.0147322,-0.0001198,0.0626473,0.0298665,-0.00 56659,-0.0750501,0.198745,0.1053271,0.023356,0.0146512,-0.0000335,0.06 25457,-0.0299921,-0.0053717,0.0749835,0.1987708|Polar=62.986776,0.0050 144,67.1561115,6.1868093,-0.002524,33.3283969|HyperPolar=-60.3599531,0 .0597681,-7.2957854,0.0313159,21.4659015,-0.0107982,12.1579776,-7.0778 806,0.0241898,-1.3389162|PG=C01 [X(C6H10)]|NImag=1||0.19909173,-0.1611 6228,0.51220609,0.22976905,-0.05928699,0.44810558,-0.11037887,0.002024 06,-0.00426068,0.20018201,-0.00167780,-0.00862889,-0.00303160,0.162095 33,0.51103100,-0.00423464,0.00304262,-0.00273226,0.23009390,0.05855145 ,0.44818682,0.03769476,0.02045816,-0.00190241,-0.17544943,-0.14250760, -0.15877781,0.40170848,0.12914768,-0.04812140,0.02710017,-0.01463152,- 0.16555386,-0.10489543,0.05140424,0.62436891,0.03239637,0.02011388,0.0 0661208,-0.10988340,-0.11814054,-0.19772899,0.24426624,0.02485243,0.39 072151,-0.17490822,0.14262130,-0.15831207,0.03718413,-0.02074642,-0.00 201259,-0.07240341,-0.04768976,-0.01385551,0.40133912,0.01472413,-0.16 622432,0.10543262,-0.12946287,-0.04758509,-0.02711043,0.04697692,-0.28 682285,0.04612653,-0.05078562,0.62474481,-0.10946771,0.11853065,-0.197 59288,0.03225215,-0.02025611,0.00657804,-0.01398443,-0.04621412,-0.079 69351,0.24414301,-0.02552825,0.39069821,-0.03598918,0.01670809,0.00252 387,0.00113181,-0.00084479,0.00021572,0.00114035,0.00024014,-0.0055277 3,-0.00333085,0.02548374,-0.00335309,0.03951061,0.01972153,-0.22051111 ,-0.02016734,0.00032111,0.00029101,0.00017891,0.00218933,-0.00088320,- 0.00012705,0.01261941,-0.02698608,0.00646703,-0.02927984,0.26548183,0. 00175550,-0.02207266,-0.03796444,-0.00077095,0.00031062,0.00002316,-0. 00259233,0.00118358,0.00181618,-0.00646712,0.01738944,0.00139032,0.006 03223,0.01930918,0.04014692,0.00113507,0.00084177,0.00021565,-0.036110 96,-0.01733336,0.00258080,-0.00346161,-0.02556443,-0.00339092,0.001131 37,-0.00024221,-0.00552784,-0.00007742,-0.00017941,0.00002369,0.039715 26,-0.00032432,0.00028940,-0.00017958,-0.02034875,-0.22040553,0.020051 58,-0.01269558,-0.02684193,-0.00647216,-0.00219436,-0.00087497,0.00014 462,0.00017901,-0.00018930,-0.00020099,0.03003895,0.26530085,-0.000772 97,-0.00030783,0.00002277,0.00181620,0.02195918,-0.03793960,-0.0065328 3,-0.01738252,0.00137666,-0.00259723,-0.00117725,0.00181585,0.00002446 ,0.00020079,0.00005060,0.00598267,-0.01919557,0.04012584,0.00539240,-0 .00042795,-0.00162017,-0.01223681,0.00349875,-0.02506211,-0.09578303,0 .04349671,-0.06746396,0.00087835,0.01115562,-0.00456444,-0.00000667,-0 .00004002,0.00005184,-0.00155058,0.00003062,0.00071782,0.10515547,-0.0 0055510,-0.00303836,-0.00035969,-0.00696091,0.00647495,-0.00866223,0.0 4752538,-0.07498879,0.06110043,0.01668622,-0.03138626,0.02146356,0.000 54999,-0.00019048,0.00015461,-0.00029021,0.00046013,-0.00082626,-0.055 60778,0.10388999,-0.00452892,0.00013677,0.00165630,-0.02747244,0.00154 486,-0.01979619,-0.06384940,0.06493124,-0.12197351,-0.00441631,0.00695 451,0.00047856,0.00013832,0.00010850,-0.00013577,0.00117303,-0.0007326 8,-0.00073185,0.09833958,-0.07235841,0.14142423,-0.01222448,-0.0034200 5,-0.02503313,0.00539561,0.00040030,-0.00161938,0.00078364,-0.01126098 ,-0.00464367,-0.09609073,-0.04338356,-0.06769713,-0.00154961,-0.000024 17,0.00072061,-0.00000844,0.00003935,0.00005135,-0.00015068,0.00012758 ,0.00095945,0.10553029,0.00704126,0.00645855,0.00876338,0.00052947,-0. 00304171,0.00036214,-0.01679232,-0.03127381,-0.02146754,-0.04741413,-0 .07460356,-0.06084263,0.00029626,0.00045830,0.00082449,-0.00055073,-0. 00018858,-0.00015479,-0.00013013,-0.00072911,-0.00022521,0.05554094,0. 10342446,-0.02747188,-0.00143561,-0.01979326,-0.00452883,-0.00012425,0 .00165683,-0.00445000,-0.00695945,0.00046068,-0.06409828,-0.06468534,- 0.12205154,0.00117558,0.00072937,-0.00073091,0.00013760,-0.00010903,-0 .00013590,0.00096010,0.00022153,-0.00003666,0.09861758,0.07200170,0.14 151482,0.10410309,0.01118580,-0.00536480,0.07072593,0.00585404,0.00196 486,-0.03135140,-0.06197197,-0.02301434,-0.05131590,0.07279683,-0.0298 0515,-0.00389621,-0.00379384,0.00184750,-0.00166597,0.00030428,0.00092 009,-0.00159311,-0.00001393,0.00204348,-0.00226388,-0.00002100,0.00228 201,0.12958527,0.12182303,-0.00468457,-0.00472257,0.10991269,-0.008756 44,-0.00402899,-0.03010695,-0.08198397,-0.03063618,-0.03998767,0.08395 831,-0.03483115,-0.00724770,-0.00478483,0.00371922,-0.00148685,0.00028 881,0.00112005,-0.00292682,0.00054304,0.00224121,-0.00275295,-0.000340 69,0.00298631,-0.12709255,0.62110951,-0.04385035,-0.00438582,-0.008144 87,-0.02920841,-0.00304976,-0.00032891,0.00910789,0.02725890,0.0104516 2,0.01501754,-0.02900096,0.01399187,0.00105675,0.00116952,-0.00011095, 0.00078695,-0.00010922,-0.00054981,0.00092020,-0.00012355,-0.00085010, 0.00093272,-0.00002221,-0.00132791,0.12828106,0.05030478,0.37497018,-0 .02624765,-0.00125928,-0.00015872,-0.00949623,0.00004207,-0.00000580,0 .00299194,0.00815872,0.00293043,0.00348363,-0.00827593,0.00360059,-0.0 0071379,-0.00060533,-0.00002801,0.00015243,0.00003834,-0.00009240,0.00 023605,-0.00001480,-0.00029459,0.00026834,-0.00002868,-0.00042489,-0.0 7071358,0.06351704,-0.07252935,0.08912083,-0.00137620,0.00058011,0.000 25963,-0.00117429,-0.00042495,0.00006091,-0.00010632,0.00101020,0.0001 9962,0.00056461,-0.00088908,0.00044274,-0.00073894,0.00003345,0.000093 14,0.00013280,-0.00002455,-0.00011643,0.00012153,-0.00006877,0.0000421 6,0.00004481,0.00001632,-0.00003155,0.04912091,-0.08074245,0.06440151, -0.05970445,0.11044866,0.00500079,0.00036793,0.00104177,0.00419551,0.0 0000096,-0.00033901,-0.00035467,-0.00332016,-0.00095053,-0.00158310,0. 00286240,-0.00149763,0.00016478,-0.00019030,0.00003487,-0.00017091,0.0 0001853,0.00017771,-0.00025463,0.00010647,-0.00003088,-0.00015153,-0.0 0000512,0.00015708,-0.06999218,0.06134558,-0.12749576,0.08218073,-0.08 237165,0.14513933,-0.01807656,-0.00121606,0.00876417,-0.00936876,0.000 22893,0.00015782,0.00283794,0.00735723,0.00260188,0.00143528,-0.007286 47,0.00444741,-0.00022685,-0.00025115,0.00054553,0.00018276,0.00000781 ,-0.00012821,0.00020419,-0.00003559,-0.00012760,0.00008514,0.00001552, -0.00014089,-0.02971127,-0.00099204,-0.03162626,0.00084343,-0.00318721 ,-0.01285352,0.03776167,-0.00147416,0.00061327,-0.00007338,-0.00116960 ,-0.00040341,0.00006159,-0.00007810,0.00091194,0.00028497,0.00076139,- 0.00071845,0.00039042,-0.00057758,0.00003322,0.00059329,0.00011748,-0. 00003897,-0.00011620,0.00012716,-0.00005902,0.00002728,0.00001824,0.00 007197,0.00002706,-0.01295948,-0.07980750,-0.07947220,0.00207760,0.006 02673,0.00662134,0.01873015,0.10974442,0.01341224,0.00079501,-0.006807 19,0.00410068,-0.00007874,0.00015760,-0.00214579,-0.00363838,-0.001661 60,-0.00075344,0.00403996,-0.00189038,0.00030592,0.00055608,-0.0001307 6,0.00002412,-0.00003641,-0.00004227,0.00001645,-0.00007581,0.00029434 ,-0.00010641,0.00006960,0.00027086,-0.03436533,-0.08792350,-0.17017959 ,-0.00857064,-0.00583913,-0.01921468,0.03308247,0.09943050,0.19896462, 0.07035534,-0.00611896,0.00198743,0.10369383,-0.01154738,-0.00537335,- 0.05144669,-0.07234196,-0.02973932,-0.03104494,0.06183091,-0.02288023, -0.00166098,-0.00029768,0.00091556,-0.00386429,0.00379368,0.00184062,- 0.00225558,0.00002623,0.00227272,-0.00158346,0.00001976,0.00203616,-0. 10934457,-0.07928523,0.01583292,0.00848497,0.01597870,-0.00623779,0.01 140179,-0.00569277,-0.00429746,0.13042737,-0.11014351,-0.00836744,0.00 399882,-0.12217312,-0.00424409,0.00476561,0.04044147,0.08402760,0.0349 7365,0.02992207,-0.08229385,0.03065641,0.00149094,0.00028454,-0.001121 37,0.00724935,-0.00482262,-0.00373149,0.00275935,-0.00034827,-0.002993 89,0.00293287,0.00053434,-0.00224693,0.07843805,-0.37930175,-0.0324963 0,-0.00389371,-0.03286448,0.01457469,-0.01332276,-0.03290019,-0.007347 83,0.12861159,0.62031780,-0.02925082,0.00314234,-0.00033122,-0.0439122 0,0.00453945,-0.00813673,0.01514383,0.02898855,0.01402948,0.00902977,- 0.02733976,0.01045092,0.00078702,0.00010674,-0.00054972,0.00105957,-0. 00117783,-0.00011469,0.00093446,0.00001968,-0.00132959,0.00092204,0.00 012128,-0.00085105,0.01597162,0.03242571,-0.07673112,-0.00675942,0.022 95311,0.00120648,-0.00320064,-0.02714716,-0.00095119,0.12820547,-0.050 70349,0.37488866,-0.00935661,-0.00019829,0.00015563,-0.01805601,0.0012 7422,0.00876973,0.00145396,0.00727039,0.00444954,0.00281051,-0.0073592 1,0.00259378,0.00018205,-0.00000862,-0.00012767,-0.00022351,0.00025122 ,0.00054342,0.00008474,-0.00001543,-0.00014078,0.00020360,0.00003474,- 0.00012737,0.01145437,0.01317703,-0.00310953,0.00386878,0.00044187,-0. 00205086,-0.00257954,-0.00048714,0.00138866,-0.02968712,0.00086031,-0. 03139702,0.03765984,0.00119600,-0.00040620,-0.00006209,0.00153043,0.00 060481,0.00004578,-0.00076826,-0.00073701,-0.00040421,0.00007273,0.000 93359,-0.00029202,-0.00011804,-0.00003859,0.00011650,0.00057776,0.0000 3095,-0.00059496,-0.00001825,0.00007215,-0.00002664,-0.00012794,-0.000 05867,-0.00002696,0.00555843,-0.03296486,0.02715162,-0.00052360,-0.002 99729,0.00033229,0.00049382,-0.00041831,0.00002084,0.01281866,-0.07987 459,0.07957797,-0.01852240,0.10988965,0.00409909,0.00006455,0.00015832 ,0.01340798,-0.00083689,-0.00681301,-0.00076557,-0.00403476,-0.0018932 8,-0.00213237,0.00364556,-0.00165892,0.00002431,0.00003641,-0.00004221 ,0.00030411,-0.00055687,-0.00013171,-0.00010656,-0.00006935,0.00027079 ,0.00001670,0.00007554,0.00029428,-0.00427371,0.00735844,-0.00094732,- 0.00132106,-0.00012359,0.00055957,0.00138931,-0.00002527,0.00052599,-0 .03410256,0.08803543,-0.17014266,0.03278670,-0.09953945,0.19892636,-0. 00949929,-0.00001186,-0.00000769,-0.02625767,0.00134699,-0.00015114,0. 00351313,0.00826504,0.00360637,0.00296663,-0.00817316,0.00292757,0.000 15172,-0.00003889,-0.00009195,-0.00071005,0.00060851,-0.00002793,0.000 26855,0.00002804,-0.00042494,0.00023586,0.00001399,-0.00029492,0.00845 002,0.00377412,-0.00682962,-0.00244072,-0.00028432,0.00156766,0.003867 22,0.00050225,-0.00131917,-0.07108416,-0.06356292,-0.07275829,0.000843 14,-0.00206078,-0.00855486,0.08953323,0.00120356,-0.00042899,-0.000060 90,0.00145972,0.00057233,-0.00026002,-0.00057897,-0.00091350,-0.000454 41,0.00009982,0.00103621,-0.00020850,-0.00013337,-0.00002407,0.0001166 8,0.00074200,0.00002891,-0.00009333,-0.00004559,0.00001640,0.00003284, -0.00012247,-0.00006834,-0.00004120,-0.01611066,-0.03281963,-0.0229334 6,0.00029054,-0.00038927,-0.00034063,-0.00046306,-0.00299708,0.0001270 9,-0.04915568,-0.08036964,-0.06415493,0.00320616,0.00602307,0.00586874 ,0.05977474,0.11004746,0.00420109,-0.00001431,-0.00033849,0.00500935,- 0.00038509,0.00104071,-0.00159462,-0.00286055,-0.00150116,-0.00034547, 0.00332625,-0.00095023,-0.00017096,-0.00001806,0.00017763,0.00016585,0 .00018948,0.00003542,-0.00015175,0.00000555,0.00015727,-0.00025507,-0. 00010559,-0.00003074,-0.00628928,-0.01456494,0.00120204,0.00156935,0.0 0033568,0.00041044,-0.00205214,-0.00032651,0.00055906,-0.07020402,-0.0 6110127,-0.12747814,-0.01287696,-0.00657685,-0.01921151,0.08245499,0.0 8209548,0.14512665,-0.03131698,-0.01942822,-0.04697942,0.01025580,0.00 055401,0.00022916,-0.00566458,-0.00997761,-0.00262259,-0.01651583,0.01 203023,-0.03007292,0.00529588,-0.00025733,-0.00175542,0.00004056,0.000 07526,-0.00006024,-0.00040192,-0.00011689,0.00037943,0.00177008,0.0013 2680,-0.00405183,-0.01530371,-0.01159051,0.01176101,-0.00062809,0.0000 2620,0.00077286,0.00051118,0.00003316,-0.00036211,-0.00714894,0.008773 81,0.00346975,0.00083400,-0.00007398,-0.00041178,0.00079057,-0.0001428 9,-0.00023370,0.05818121,-0.01439485,-0.05726200,-0.05569159,0.0037077 0,-0.00248955,0.00191599,-0.00147628,-0.00384999,-0.00017582,0.0039878 7,0.01159546,0.00989525,-0.00592907,-0.01310157,-0.02062274,0.00007918 ,0.00012577,-0.00020604,0.00009831,0.00003967,-0.00005901,0.00208457,- 0.00069880,-0.00036274,-0.00398356,-0.00208330,0.00271794,0.00033502,0 .00037990,0.00000050,0.00010127,-0.00001188,-0.00018555,-0.00265951,0. 00235122,0.00140103,0.00017791,-0.00004686,-0.00008484,0.00015120,-0.0 0009429,0.00000300,0.01824098,0.06411984,-0.06451421,-0.05819054,-0.18 354940,-0.00654612,0.00052147,-0.00033942,0.00260386,0.00699341,0.0008 2107,-0.01419409,-0.00793892,-0.02088434,-0.00355073,-0.00812729,-0.00 381966,0.00015335,0.00023267,-0.00015457,0.00002131,-0.00006428,-0.000 12479,-0.00273495,0.00054109,0.00072688,0.01512450,0.00944038,-0.01150 580,0.00038846,-0.00025126,0.00048044,-0.00037534,-0.00019659,-0.00010 233,0.00465249,-0.00578190,-0.00244640,-0.00048214,0.00007892,0.000207 10,-0.00048654,0.00005674,0.00032109,0.06927338,0.06207152,0.22043566, 0.01023914,-0.00059717,0.00022388,-0.03120067,0.01936362,-0.04677460,- 0.01656952,-0.01191536,-0.03011321,-0.00562459,0.00998407,-0.00261538, 0.00004016,-0.00007485,-0.00005965,0.00531640,0.00019573,-0.00168545,0 .00175809,-0.00133268,-0.00405125,-0.00040181,0.00011813,0.00037964,-0 .00716647,-0.00874279,0.00346061,0.00078972,0.00014007,-0.00023310,0.0 0083406,0.00007132,-0.00041150,-0.01524991,0.01162440,0.01175896,0.000 50949,-0.00003447,-0.00036105,-0.00062810,-0.00002362,0.00077337,-0.00 070233,-0.00052144,0.00066801,0.05805327,-0.00374678,-0.00247297,-0.00 191813,0.01433871,-0.05743939,0.05591976,-0.00388357,0.01165049,-0.009 77370,0.00148087,-0.00388473,0.00018211,-0.00007895,0.00012631,0.00020 640,0.00586801,-0.01313895,0.02062330,-0.00209128,-0.00068708,0.000375 76,-0.00009679,0.00003953,0.00005781,0.00268846,0.00236955,-0.00141061 ,-0.00015367,-0.00009428,-0.00000253,-0.00018068,-0.00004653,0.0000860 9,0.00401960,-0.00212907,-0.00275280,-0.00010241,-0.00001166,0.0001865 5,-0.00033280,0.00038068,-0.00000258,0.00052690,0.00102677,0.00061395, -0.01825492,0.06431172,-0.00654817,-0.00050036,-0.00034203,-0.06429826 ,0.05847539,-0.18348829,-0.01416892,0.00800418,-0.02088552,0.00258028, -0.00700346,0.00081682,0.00015237,-0.00023311,-0.00015449,-0.00351887, 0.00813407,-0.00380370,-0.00273757,-0.00053265,0.00072657,0.00002142,0 .00006430,-0.00012470,0.00467128,0.00576768,-0.00244401,-0.00048611,-0 .00005524,0.00032068,-0.00048293,-0.00007746,0.00020720,0.01509297,-0. 00948218,-0.01151349,-0.00037409,0.00019759,-0.00010213,0.00038904,0.0 0025017,0.00047987,0.00066626,-0.00061558,-0.00006608,0.06904254,-0.06 239270,0.22037274||0.00003012,-0.00002214,-0.00000603,0.00002308,0.000 00710,-0.00001262,-0.00001624,-0.00008243,0.00000292,-0.00002399,0.000 09337,-0.00000811,-0.00000435,-0.00000220,0.00001170,-0.00000114,0.000 00220,0.00000983,0.00000622,-0.00000377,-0.00000511,0.00000586,0.00000 335,-0.00000543,-0.00000884,-0.00001686,0.00000759,-0.00000077,-0.0000 0194,-0.00000017,-0.00000162,0.00000274,-0.00000163,-0.00000792,0.0000 1348,0.00001018,-0.00000458,-0.00000218,-0.00000482,-0.00000140,0.0000 0620,-0.00000088,0.00000451,0.00000668,-0.00000136,0.00000106,-0.00000 363,0.00000393|||@ FOR THE NATURE OF THE CHEMICAL BOND IS THE PROBLEM AT THE HEART OF ALL CHEMISTRY. -- BRYCE CRAWFORD, JR., 1953 Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 22 11:45:08 2018.