Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1120. 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 12-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method1\At2\buta+et h_opt_opt+freq2_irc_finaloptMO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=calcfc pm6 geom=connectivity integral=grid=ultrafine pop=full gf print ---------------------------------------------------------------------- 1/10=4,14=-1,18=20,19=15,26=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; 1/10=4,14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------------------------- buta+eth_opt_opt+freq2_irc_finaloptMO ------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.05263 1.93498 0. H -1.03726 3.00093 -0.2951 H -0.9659 1.92182 1.10778 C 0.11439 1.19318 -0.58352 H 0.92559 1.78912 -0.98631 C 0.11186 -0.14465 -0.58348 H 0.9208 -0.74367 -0.98623 C -1.05794 -0.88201 0.00012 H -0.97107 -0.86916 1.10789 H -1.04662 -1.94801 -0.29496 C -2.39175 1.29945 -0.41915 H -3.19233 1.67404 0.2451 H -2.64788 1.65594 -1.43613 C -2.3947 -0.24145 -0.41893 H -2.65243 -0.59725 -1.43574 H -3.19656 -0.61277 0.24562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1062 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1112 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5009 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.5404 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0842 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3378 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0842 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.5009 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.1112 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.1062 calculate D2E/DX2 analytically ! ! R11 R(8,14) 1.5404 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.1057 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.1077 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.5409 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.1077 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1057 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 106.038 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 111.2078 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 109.6983 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.7249 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 109.5254 calculate D2E/DX2 analytically ! ! A6 A(4,1,11) 111.4845 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 117.0361 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 119.5215 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 123.4423 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 123.4421 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 119.5222 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 117.0356 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 108.7239 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 111.2073 calculate D2E/DX2 analytically ! ! A15 A(6,8,14) 111.4872 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 106.0377 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 109.5248 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 109.6978 calculate D2E/DX2 analytically ! ! A19 A(1,11,12) 109.0391 calculate D2E/DX2 analytically ! ! A20 A(1,11,13) 108.5459 calculate D2E/DX2 analytically ! ! A21 A(1,11,14) 114.4688 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 105.9693 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 109.7132 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 108.7555 calculate D2E/DX2 analytically ! ! A25 A(8,14,11) 114.4699 calculate D2E/DX2 analytically ! ! A26 A(8,14,15) 108.5462 calculate D2E/DX2 analytically ! ! A27 A(8,14,16) 109.0383 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 108.7551 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 109.7131 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 105.9692 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 14.5849 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -165.5109 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -101.8023 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 78.1018 calculate D2E/DX2 analytically ! ! D5 D(11,1,4,5) 137.3557 calculate D2E/DX2 analytically ! ! D6 D(11,1,4,6) -42.7401 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,12) -72.6031 calculate D2E/DX2 analytically ! ! D8 D(2,1,11,13) 42.4059 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,14) 164.0927 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,12) 43.3931 calculate D2E/DX2 analytically ! ! D11 D(3,1,11,13) 158.402 calculate D2E/DX2 analytically ! ! D12 D(3,1,11,14) -79.9111 calculate D2E/DX2 analytically ! ! D13 D(4,1,11,12) 163.7658 calculate D2E/DX2 analytically ! ! D14 D(4,1,11,13) -81.2252 calculate D2E/DX2 analytically ! ! D15 D(4,1,11,14) 40.4616 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -179.8977 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) -0.0018 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) 179.8959 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) -78.1053 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) 165.5087 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,14) 42.737 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) 101.7972 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) -14.5888 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,14) -137.3605 calculate D2E/DX2 analytically ! ! D26 D(6,8,14,11) -40.4434 calculate D2E/DX2 analytically ! ! D27 D(6,8,14,15) 81.244 calculate D2E/DX2 analytically ! ! D28 D(6,8,14,16) -163.7475 calculate D2E/DX2 analytically ! ! D29 D(9,8,14,11) 79.9294 calculate D2E/DX2 analytically ! ! D30 D(9,8,14,15) -158.3832 calculate D2E/DX2 analytically ! ! D31 D(9,8,14,16) -43.3748 calculate D2E/DX2 analytically ! ! D32 D(10,8,14,11) -164.0754 calculate D2E/DX2 analytically ! ! D33 D(10,8,14,15) -42.388 calculate D2E/DX2 analytically ! ! D34 D(10,8,14,16) 72.6204 calculate D2E/DX2 analytically ! ! D35 D(1,11,14,8) -0.0125 calculate D2E/DX2 analytically ! ! D36 D(1,11,14,15) -121.5854 calculate D2E/DX2 analytically ! ! D37 D(1,11,14,16) 122.9279 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,8) -122.9533 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 115.4738 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) -0.0129 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,8) 121.5595 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) -0.0134 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -115.5 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.052632 1.934984 0.000000 2 1 0 -1.037262 3.000934 -0.295098 3 1 0 -0.965897 1.921824 1.107777 4 6 0 0.114392 1.193184 -0.583522 5 1 0 0.925593 1.789119 -0.986306 6 6 0 0.111858 -0.144651 -0.583482 7 1 0 0.920799 -0.743675 -0.986232 8 6 0 -1.057941 -0.882006 0.000116 9 1 0 -0.971072 -0.869157 1.107888 10 1 0 -1.046620 -1.948013 -0.294962 11 6 0 -2.391752 1.299454 -0.419153 12 1 0 -3.192332 1.674035 0.245102 13 1 0 -2.647883 1.655944 -1.436127 14 6 0 -2.394701 -0.241449 -0.418928 15 1 0 -2.652433 -0.597246 -1.435740 16 1 0 -3.196560 -0.612767 0.245617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106150 0.000000 3 H 1.111245 1.771336 0.000000 4 C 1.500903 2.162743 2.135049 0.000000 5 H 2.215277 2.408125 2.824983 1.084168 0.000000 6 C 2.453848 3.361301 2.879624 1.337837 2.136328 7 H 3.470201 4.281795 3.879353 2.136326 2.532799 8 C 2.816995 3.894201 3.016098 2.453856 3.470208 9 H 3.016169 4.117081 2.790986 2.879644 3.879358 10 H 3.894189 4.948956 4.117017 3.361300 4.281791 11 C 1.540399 2.178317 2.179890 2.513776 3.400913 12 H 2.169444 2.587818 2.400546 3.442711 4.299641 13 H 2.164521 2.388524 3.061244 2.927669 3.604137 14 C 2.591044 3.517246 3.008664 2.894963 3.933126 15 H 3.321581 4.105696 3.957221 3.404003 4.324234 16 H 3.338831 4.244264 3.484728 3.861520 4.927356 6 7 8 9 10 6 C 0.000000 7 H 1.084169 0.000000 8 C 1.500903 2.215272 0.000000 9 H 2.135036 2.824935 1.111247 0.000000 10 H 2.162737 2.408116 1.106151 1.771334 0.000000 11 C 2.894910 3.933058 2.591063 3.008830 3.517221 12 H 3.861585 4.927408 3.339010 3.485143 4.244406 13 H 3.403721 4.323895 3.321430 3.957252 4.105461 14 C 2.513819 3.400971 1.540402 2.179886 2.178314 15 H 2.927882 3.604370 2.164527 3.061201 2.388427 16 H 3.442698 4.299678 2.169436 2.400426 2.587924 11 12 13 14 15 11 C 0.000000 12 H 1.105655 0.000000 13 H 1.107666 1.767281 0.000000 14 C 1.540906 2.178584 2.167694 0.000000 15 H 2.167689 2.876706 2.253195 1.107666 0.000000 16 H 2.178583 2.286806 2.876866 1.105656 1.767279 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.408512 0.093766 0.328066 2 1 0 -2.474516 0.126869 0.034624 3 1 0 -1.395449 0.105060 1.439177 4 6 0 -0.669257 1.299325 -0.174766 5 1 0 -1.266959 2.134741 -0.521541 6 6 0 0.668580 1.299658 -0.174810 7 1 0 1.265839 2.135375 -0.521627 8 6 0 1.408483 0.094490 0.328005 9 1 0 1.395537 0.105863 1.439119 10 1 0 2.474440 0.128116 0.034448 11 6 0 -0.770151 -1.212417 -0.181064 12 1 0 -1.142965 -2.057080 0.427236 13 1 0 -1.126174 -1.399620 -1.213114 14 6 0 0.770755 -1.212076 -0.180939 15 1 0 1.127021 -1.399363 -1.212889 16 1 0 1.143841 -2.056438 0.427613 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174180 4.6014101 2.5921744 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.661701389053 0.177191621079 0.619954234738 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -4.676157151474 0.239747947323 0.065430071631 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -2.637015741292 0.198535380983 2.719649864393 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -1.264713177457 2.455368929991 -0.330259555477 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -2.394205759645 4.034076679648 -0.985569650930 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 1.263433040162 2.455997385704 -0.330343916852 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 2.392089674758 4.035273064584 -0.985732188650 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 2.661647510996 0.178561130298 0.619839932259 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 2.637182841837 0.200052972304 2.719540121252 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 4.676013744946 0.242104116993 0.065097466677 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 -1.455374901313 -2.291135990256 -0.342160627134 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 -2.159890941653 -3.887316991940 0.807359786451 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 -2.128160003977 -2.644898828974 -2.292452503370 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 1.456515049000 -2.290492370359 -0.341924348358 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 2.129760716857 -2.644413507496 -2.292028201210 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 2.161545825629 -3.886105072164 0.808070918702 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 146.5308082506 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) = -0.175969202064E-02 A.U. after 12 cycles NFock= 11 Conv=0.24D-08 -V/T= 0.9999 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=1.47D-02 Max=9.61D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.06D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.88D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.74D-05 Max=2.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.24D-06 Max=4.82D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.05D-07 Max=3.96D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.19D-07 Max=7.66D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.56D-08 Max=8.09D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.10D-09 Max=9.49D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07509 -0.94666 -0.94485 -0.79657 -0.75800 Alpha occ. eigenvalues -- -0.62596 -0.61635 -0.59257 -0.51298 -0.49760 Alpha occ. eigenvalues -- -0.49599 -0.47182 -0.46979 -0.42044 -0.41647 Alpha occ. eigenvalues -- -0.39558 -0.34825 Alpha virt. eigenvalues -- 0.05443 0.14747 0.15687 0.17040 0.17129 Alpha virt. eigenvalues -- 0.18696 0.20205 0.21170 0.21357 0.22904 Alpha virt. eigenvalues -- 0.23257 0.23270 0.23819 0.24066 0.24069 Alpha virt. eigenvalues -- 0.24218 0.24733 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07509 -0.94666 -0.94485 -0.79657 -0.75800 1 1 C 1S 0.35653 -0.46408 0.01501 0.36625 0.07448 2 1PX 0.09305 0.02255 0.02413 -0.11228 -0.00757 3 1PY -0.00564 0.00899 0.18613 0.01380 0.27831 4 1PZ -0.03848 0.02572 -0.00131 0.08652 0.01347 5 2 H 1S 0.12728 -0.22555 -0.00188 0.21341 0.04059 6 3 H 1S 0.14702 -0.19283 0.00656 0.21388 0.04129 7 4 C 1S 0.35199 -0.19892 0.43287 -0.20301 0.28107 8 1PX 0.07262 0.15545 0.13537 -0.20198 -0.20580 9 1PY -0.09549 0.07843 0.05048 -0.16584 0.01374 10 1PZ 0.03056 -0.03012 0.00067 0.09870 0.01287 11 5 H 1S 0.10902 -0.10033 0.18289 -0.11903 0.20161 12 6 C 1S 0.35198 0.19879 0.43293 -0.20302 -0.28105 13 1PX -0.07257 0.15553 -0.13535 0.20206 -0.20582 14 1PY -0.09552 -0.07836 0.05039 -0.16574 -0.01382 15 1PZ 0.03057 0.03012 0.00069 0.09869 -0.01285 16 7 H 1S 0.10901 0.10028 0.18293 -0.11904 -0.20160 17 8 C 1S 0.35652 0.46409 0.01515 0.36623 -0.07450 18 1PX -0.09304 0.02257 -0.02422 0.11227 -0.00744 19 1PY -0.00568 -0.00904 0.18612 0.01385 -0.27833 20 1PZ -0.03847 -0.02571 -0.00132 0.08651 -0.01344 21 9 H 1S 0.14702 0.19284 0.00663 0.21387 -0.04129 22 10 H 1S 0.12727 0.22556 -0.00181 0.21340 -0.04060 23 11 C 1S 0.35589 -0.24432 -0.38429 -0.19744 -0.34967 24 1PX 0.04893 0.14715 -0.07147 -0.14406 0.18689 25 1PY 0.07721 -0.07738 0.06882 0.15889 0.06356 26 1PZ 0.02089 -0.02815 0.00593 0.09468 0.00596 27 12 H 1S 0.13508 -0.11455 -0.18904 -0.10171 -0.22193 28 13 H 1S 0.14180 -0.11488 -0.17178 -0.12883 -0.20129 29 14 C 1S 0.35589 0.24444 -0.38422 -0.19742 0.34967 30 1PX -0.04897 0.14709 0.07148 0.14398 0.18692 31 1PY 0.07719 0.07743 0.06888 0.15896 -0.06349 32 1PZ 0.02087 0.02815 0.00595 0.09468 -0.00591 33 15 H 1S 0.14180 0.11494 -0.17176 -0.12882 0.20129 34 16 H 1S 0.13509 0.11461 -0.18900 -0.10169 0.22194 6 7 8 9 10 O O O O O Eigenvalues -- -0.62596 -0.61635 -0.59257 -0.51298 -0.49760 1 1 C 1S -0.21328 -0.02544 -0.02008 -0.01693 -0.03641 2 1PX 0.12513 0.33809 -0.00852 0.03474 0.26049 3 1PY 0.06632 -0.00900 -0.06240 0.39797 0.00482 4 1PZ -0.22732 0.05940 0.30893 0.15244 0.36968 5 2 H 1S -0.13816 -0.24066 -0.06028 -0.05357 -0.28271 6 3 H 1S -0.24200 0.02751 0.20126 0.10681 0.25118 7 4 C 1S 0.26397 -0.02287 0.01223 0.01788 0.08352 8 1PX -0.17603 0.23262 0.07864 -0.26568 -0.03430 9 1PY 0.11788 -0.29145 0.19513 -0.08154 0.07732 10 1PZ -0.08052 0.14143 0.06993 0.22657 0.04246 11 5 H 1S 0.27119 -0.27255 0.06121 0.02153 0.09583 12 6 C 1S -0.26397 -0.02295 0.01214 0.01785 -0.08352 13 1PX -0.17586 -0.23252 -0.07879 0.26572 -0.03458 14 1PY -0.11795 -0.29160 0.19503 -0.08146 -0.07730 15 1PZ 0.08046 0.14148 0.06999 0.22655 -0.04246 16 7 H 1S -0.27112 -0.27264 0.06110 0.02147 -0.09594 17 8 C 1S 0.21329 -0.02536 -0.02000 -0.01691 0.03642 18 1PX 0.12529 -0.33804 0.00860 -0.03488 0.26056 19 1PY -0.06622 -0.00919 -0.06236 0.39796 -0.00486 20 1PZ 0.22716 0.05951 0.30908 0.15230 -0.36963 21 9 H 1S 0.24191 0.02759 0.20139 0.10674 -0.25112 22 10 H 1S 0.13826 -0.24060 -0.06026 -0.05350 0.28278 23 11 C 1S 0.18362 0.00148 0.00459 -0.00971 0.05821 24 1PX -0.07756 0.17092 0.01443 0.27386 -0.00034 25 1PY -0.10738 0.16663 -0.21303 -0.24839 -0.14080 26 1PZ -0.11312 0.10011 0.38113 -0.17363 0.22269 27 12 H 1S 0.11641 -0.08697 0.25448 -0.00341 0.20463 28 13 H 1S 0.18178 -0.11947 -0.21747 0.07967 -0.10628 29 14 C 1S -0.18363 0.00142 0.00450 -0.00973 -0.05824 30 1PX -0.07753 -0.17104 -0.01443 -0.27372 -0.00023 31 1PY 0.10741 0.16659 -0.21296 -0.24847 0.14075 32 1PZ 0.11289 0.10014 0.38121 -0.17371 -0.22274 33 15 H 1S -0.18164 -0.11957 -0.21754 0.07972 0.10631 34 16 H 1S -0.11647 -0.08698 0.25445 -0.00350 -0.20462 11 12 13 14 15 O O O O O Eigenvalues -- -0.49599 -0.47182 -0.46979 -0.42044 -0.41647 1 1 C 1S -0.01267 0.09694 0.00567 0.02406 0.00266 2 1PX -0.13293 0.43089 -0.00003 0.02600 -0.32990 3 1PY 0.04910 0.00709 -0.17644 -0.34542 0.03099 4 1PZ 0.10382 -0.13771 0.31436 -0.17516 -0.03600 5 2 H 1S 0.06912 -0.24446 -0.06383 0.02190 0.27852 6 3 H 1S 0.07003 -0.04986 0.24697 -0.13215 -0.03609 7 4 C 1S 0.02796 0.03610 -0.06306 0.01217 -0.01181 8 1PX 0.35797 0.00423 0.10375 -0.00121 0.26174 9 1PY -0.10452 -0.27713 0.28730 0.15090 -0.01772 10 1PZ 0.14853 0.08756 0.04393 -0.12895 -0.08654 11 5 H 1S -0.23254 -0.17442 0.07756 0.14588 -0.12198 12 6 C 1S 0.02801 -0.03609 -0.06304 -0.01219 -0.01181 13 1PX -0.35789 0.00412 -0.10388 -0.00140 -0.26174 14 1PY -0.10466 0.27709 0.28732 -0.15089 -0.01768 15 1PZ 0.14857 -0.08755 0.04392 0.12888 -0.08665 16 7 H 1S -0.23249 0.17441 0.07763 -0.14600 -0.12182 17 8 C 1S -0.01269 -0.09695 0.00565 -0.02405 0.00268 18 1PX 0.13276 0.43091 0.00014 0.02615 0.32985 19 1PY 0.04915 -0.00681 -0.17648 0.34543 0.03082 20 1PZ 0.10398 0.13767 0.31441 0.17512 -0.03614 21 9 H 1S 0.07015 0.04986 0.24699 0.13214 -0.03616 22 10 H 1S 0.06896 0.24445 -0.06386 -0.02165 0.27853 23 11 C 1S -0.07521 0.04092 0.02755 0.00122 0.01904 24 1PX -0.31128 0.00527 0.10380 -0.02747 0.44086 25 1PY -0.23689 0.27611 0.20655 0.24217 -0.03275 26 1PZ -0.18960 -0.04917 -0.25175 0.35141 0.02819 27 12 H 1S 0.09813 -0.16355 -0.24600 0.01467 -0.08078 28 13 H 1S 0.19772 0.01870 0.14707 -0.29476 -0.12482 29 14 C 1S -0.07518 -0.04093 0.02754 -0.00120 0.01904 30 1PX 0.31142 0.00544 -0.10385 -0.02778 -0.44082 31 1PY -0.23680 -0.27616 0.20646 -0.24221 -0.03275 32 1PZ -0.18947 0.04921 -0.25170 -0.35140 0.02852 33 15 H 1S 0.19772 -0.01867 0.14698 0.29468 -0.12514 34 16 H 1S 0.09816 0.16359 -0.24595 -0.01484 -0.08072 16 17 18 19 20 O O V V V Eigenvalues -- -0.39558 -0.34825 0.05443 0.14747 0.15687 1 1 C 1S -0.01473 -0.00828 -0.01486 -0.06265 0.08388 2 1PX 0.01106 -0.04304 -0.01609 -0.05720 0.18852 3 1PY -0.24084 -0.04612 0.01448 0.48053 -0.05445 4 1PZ 0.20942 -0.17941 -0.00339 0.04656 -0.08352 5 2 H 1S -0.07097 0.07935 0.03231 -0.01480 0.15956 6 3 H 1S 0.16845 -0.18278 -0.11109 -0.00161 0.01129 7 4 C 1S -0.01727 0.00423 0.00510 -0.08127 -0.04958 8 1PX 0.02388 0.01085 -0.00175 0.07915 0.13146 9 1PY 0.25933 0.23580 0.25877 0.19535 0.09195 10 1PZ -0.08870 0.59123 0.63790 -0.10974 0.01978 11 5 H 1S 0.18563 -0.01111 -0.00557 -0.12867 0.07293 12 6 C 1S 0.01727 0.00423 -0.00509 -0.08127 0.04961 13 1PX 0.02399 -0.01092 -0.00166 -0.07926 0.13153 14 1PY -0.25932 0.23580 -0.25878 0.19531 -0.09193 15 1PZ 0.08868 0.59123 -0.63790 -0.10973 -0.01978 16 7 H 1S -0.18565 -0.01111 0.00557 -0.12867 -0.07294 17 8 C 1S 0.01472 -0.00828 0.01485 -0.06264 -0.08394 18 1PX 0.01096 0.04305 -0.01608 0.05694 0.18858 19 1PY 0.24086 -0.04610 -0.01450 0.48055 0.05461 20 1PZ -0.20941 -0.17942 0.00339 0.04651 0.08358 21 9 H 1S -0.16843 -0.18279 0.11109 -0.00160 -0.01135 22 10 H 1S 0.07099 0.07937 -0.03232 -0.01478 -0.15956 23 11 C 1S 0.01007 0.05134 0.03904 0.11935 0.14096 24 1PX -0.01312 -0.00447 -0.05157 -0.10604 0.59320 25 1PY 0.24173 0.10350 0.07971 0.34552 -0.08471 26 1PZ -0.27581 0.05969 0.03144 0.12557 -0.03207 27 12 H 1S -0.28392 -0.01326 -0.01971 0.11474 0.06947 28 13 H 1S 0.19638 -0.03913 -0.00748 0.07804 0.05611 29 14 C 1S -0.01009 0.05134 -0.03904 0.11938 -0.14092 30 1PX -0.01300 0.00441 -0.05153 0.10576 0.59318 31 1PY -0.24173 0.10349 -0.07973 0.34558 0.08508 32 1PZ 0.27581 0.05970 -0.03143 0.12552 0.03218 33 15 H 1S -0.19631 -0.03914 0.00748 0.07809 -0.05610 34 16 H 1S 0.28394 -0.01324 0.01970 0.11472 -0.06945 21 22 23 24 25 V V V V V Eigenvalues -- 0.17040 0.17129 0.18696 0.20205 0.21170 1 1 C 1S 0.24759 -0.01284 0.17482 0.05657 0.03178 2 1PX 0.30825 0.02578 0.25114 0.20279 -0.21228 3 1PY 0.08611 0.47948 -0.00644 0.04249 0.00846 4 1PZ -0.28482 -0.00473 -0.23116 0.11874 -0.31574 5 2 H 1S 0.03450 0.02422 0.03967 0.19698 -0.32332 6 3 H 1S 0.12173 0.01635 0.11463 -0.18845 0.31349 7 4 C 1S -0.16968 -0.15897 -0.07285 -0.05302 -0.12199 8 1PX 0.12783 0.20810 0.28871 0.03412 -0.18694 9 1PY 0.31293 0.19994 0.14513 0.05188 0.10194 10 1PZ -0.09865 -0.14310 0.00431 -0.03702 0.03255 11 5 H 1S -0.08683 0.05797 0.13656 0.00811 -0.06933 12 6 C 1S -0.16966 0.15897 0.07287 -0.05300 0.12196 13 1PX -0.12794 0.20821 0.28879 -0.03413 -0.18691 14 1PY 0.31282 -0.19984 -0.14502 0.05183 -0.10208 15 1PZ -0.09865 0.14309 -0.00430 -0.03705 -0.03252 16 7 H 1S -0.08685 -0.05796 -0.13655 0.00810 0.06940 17 8 C 1S 0.24757 0.01284 -0.17484 0.05654 -0.03182 18 1PX -0.30827 0.02602 0.25120 -0.20282 -0.21228 19 1PY 0.08593 -0.47947 0.00654 0.04244 -0.00856 20 1PZ -0.28477 0.00478 0.23113 0.11892 0.31582 21 9 H 1S 0.12173 -0.01637 -0.11460 -0.18860 -0.31352 22 10 H 1S 0.03445 -0.02421 -0.03969 0.19707 0.32340 23 11 C 1S -0.09758 0.15065 -0.24572 -0.02960 0.03740 24 1PX 0.05645 -0.05700 -0.23901 0.00058 0.11062 25 1PY -0.18539 0.30869 -0.24138 -0.16664 0.06260 26 1PZ -0.13824 0.10299 -0.15660 0.33509 -0.15761 27 12 H 1S 0.04916 0.06398 0.02722 -0.31424 0.15005 28 13 H 1S -0.10131 0.00832 -0.09352 0.34280 -0.14277 29 14 C 1S -0.09761 -0.15064 0.24573 -0.02955 -0.03742 30 1PX -0.05622 -0.05685 -0.23914 -0.00056 0.11061 31 1PY -0.18543 -0.30874 0.24134 -0.16653 -0.06241 32 1PZ -0.13821 -0.10290 0.15643 0.33526 0.15743 33 15 H 1S -0.10131 -0.00829 0.09342 0.34289 0.14259 34 16 H 1S 0.04915 -0.06402 -0.02715 -0.31433 -0.14984 26 27 28 29 30 V V V V V Eigenvalues -- 0.21357 0.22904 0.23257 0.23270 0.23819 1 1 C 1S -0.05711 -0.22875 -0.21804 -0.09501 0.27057 2 1PX 0.25300 0.01768 0.00845 -0.02223 -0.15086 3 1PY 0.01026 -0.05797 0.02011 0.02168 0.12319 4 1PZ 0.23520 0.01851 -0.26656 -0.20126 0.02815 5 2 H 1S 0.34500 0.17958 0.06452 -0.00730 -0.28316 6 3 H 1S -0.21400 0.13314 0.35831 0.24354 -0.17847 7 4 C 1S -0.13005 0.38975 -0.15937 0.21197 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0.06252 -0.31339 -0.09393 28 13 H 1S -0.08945 -0.18570 0.20958 0.19394 -0.07001 29 14 C 1S -0.08419 -0.01211 -0.12661 -0.07049 0.09011 30 1PX -0.02606 -0.01169 -0.05896 -0.00879 0.04063 31 1PY 0.12520 -0.17678 0.06931 0.15551 -0.06619 32 1PZ -0.17927 0.21725 0.14312 -0.30820 -0.00567 33 15 H 1S -0.08945 0.18573 0.21218 -0.19117 -0.07002 34 16 H 1S 0.26003 -0.21537 0.05840 0.31417 -0.09405 31 32 33 34 V V V V Eigenvalues -- 0.24066 0.24069 0.24218 0.24733 1 1 C 1S -0.21019 0.06352 -0.07377 0.33550 2 1PX 0.08933 -0.25405 -0.08793 -0.10843 3 1PY 0.10159 -0.03968 0.03942 0.02329 4 1PZ -0.02102 -0.03650 0.00380 0.12548 5 2 H 1S 0.19354 -0.24699 -0.01513 -0.23774 6 3 H 1S 0.14748 -0.00551 0.05183 -0.29738 7 4 C 1S -0.03518 0.16303 -0.00523 0.17670 8 1PX 0.02434 0.37561 0.14604 0.10908 9 1PY -0.04831 -0.21625 -0.18641 0.23201 10 1PZ 0.00979 0.09956 0.06559 -0.11822 11 5 H 1S 0.06406 0.23276 0.20702 -0.23635 12 6 C 1S -0.03566 -0.16293 0.00521 -0.17669 13 1PX -0.02325 0.37557 0.14593 0.10921 14 1PY -0.04769 0.21657 0.18647 -0.23195 15 1PZ 0.00950 -0.09961 -0.06560 0.11821 16 7 H 1S 0.06339 -0.23293 -0.20698 0.23634 17 8 C 1S -0.21037 -0.06295 0.07376 -0.33547 18 1PX -0.09011 -0.25382 -0.08790 -0.10842 19 1PY 0.10169 0.03925 -0.03943 -0.02335 20 1PZ -0.02094 0.03655 -0.00378 -0.12544 21 9 H 1S 0.14752 0.00514 -0.05183 0.29734 22 10 H 1S 0.19424 0.24645 0.01513 0.23772 23 11 C 1S 0.34790 -0.12161 0.38315 0.08268 24 1PX -0.21216 0.07866 -0.03539 0.04096 25 1PY -0.11004 0.08999 -0.14061 -0.10540 26 1PZ -0.04630 0.10577 -0.09145 -0.10307 27 12 H 1S -0.30322 0.10030 -0.29166 -0.04704 28 13 H 1S -0.31066 0.19826 -0.34343 -0.12344 29 14 C 1S 0.34835 0.12055 -0.38305 -0.08264 30 1PX 0.21246 0.07808 -0.03541 0.04092 31 1PY -0.11029 -0.08963 0.14058 0.10542 32 1PZ -0.04654 -0.10561 0.09139 0.10305 33 15 H 1S -0.31130 -0.19733 0.34333 0.12341 34 16 H 1S -0.30363 -0.09937 0.29158 0.04700 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08200 2 1PX -0.04081 1.07267 3 1PY -0.00483 -0.00393 0.98636 4 1PZ 0.02590 0.04393 -0.00282 1.11386 5 2 H 1S 0.51185 -0.80248 0.02530 -0.25613 0.87140 6 3 H 1S 0.50153 0.03801 -0.00027 0.84135 0.01864 7 4 C 1S 0.22970 0.24526 0.37768 -0.16992 -0.00734 8 1PX -0.20207 -0.11359 -0.31375 0.13754 -0.00176 9 1PY -0.35716 -0.31712 -0.41087 0.25524 0.00137 10 1PZ 0.13742 0.12767 0.24028 0.04707 -0.01332 11 5 H 1S -0.01874 -0.01315 -0.02413 0.01830 -0.01618 12 6 C 1S -0.00201 -0.01022 -0.00052 -0.00526 0.03733 13 1PX 0.00741 0.01807 0.02187 -0.00500 -0.04673 14 1PY 0.00439 -0.01301 0.00441 -0.02486 0.01200 15 1PZ -0.01158 -0.00666 -0.01848 -0.05426 0.03260 16 7 H 1S 0.04481 0.04343 0.06667 -0.02686 -0.01162 17 8 C 1S -0.02973 -0.02089 0.00258 0.01218 0.01047 18 1PX 0.02089 0.00970 0.00001 -0.01698 -0.00518 19 1PY 0.00259 0.00002 -0.05097 -0.00208 -0.00095 20 1PZ 0.01218 0.01697 -0.00207 -0.01657 -0.00263 21 9 H 1S 0.00339 0.00837 0.00109 0.00657 -0.00117 22 10 H 1S 0.01047 0.00518 -0.00095 -0.00263 0.00404 23 11 C 1S 0.19896 0.20138 -0.36073 -0.14849 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0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86539 17 8 C 1S 0.00000 1.08200 18 1PX 0.00000 0.00000 1.07265 19 1PY 0.00000 0.00000 0.00000 0.98636 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.11387 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85909 22 10 H 1S 0.00000 0.87140 23 11 C 1S 0.00000 0.00000 1.08738 24 1PX 0.00000 0.00000 0.00000 0.99655 25 1PY 0.00000 0.00000 0.00000 0.00000 1.03211 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.12749 27 12 H 1S 0.00000 0.87775 28 13 H 1S 0.00000 0.00000 0.87163 29 14 C 1S 0.00000 0.00000 0.00000 1.08738 30 1PX 0.00000 0.00000 0.00000 0.00000 0.99658 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.03207 32 1PZ 0.00000 1.12750 33 15 H 1S 0.00000 0.00000 0.87163 34 16 H 1S 0.00000 0.00000 0.00000 0.87775 Gross orbital populations: 1 1 1 C 1S 1.08200 2 1PX 1.07267 3 1PY 0.98636 4 1PZ 1.11386 5 2 H 1S 0.87140 6 3 H 1S 0.85909 7 4 C 1S 1.11073 8 1PX 1.00416 9 1PY 1.02251 10 1PZ 1.01892 11 5 H 1S 0.86539 12 6 C 1S 1.11072 13 1PX 1.00412 14 1PY 1.02254 15 1PZ 1.01892 16 7 H 1S 0.86539 17 8 C 1S 1.08200 18 1PX 1.07265 19 1PY 0.98636 20 1PZ 1.11387 21 9 H 1S 0.85909 22 10 H 1S 0.87140 23 11 C 1S 1.08738 24 1PX 0.99655 25 1PY 1.03211 26 1PZ 1.12749 27 12 H 1S 0.87775 28 13 H 1S 0.87163 29 14 C 1S 1.08738 30 1PX 0.99658 31 1PY 1.03207 32 1PZ 1.12750 33 15 H 1S 0.87163 34 16 H 1S 0.87775 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.254887 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.871403 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.859087 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156310 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865392 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156307 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865393 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.254887 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859089 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871403 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243537 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877755 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.871627 0.000000 0.000000 0.000000 14 C 0.000000 4.243538 0.000000 0.000000 15 H 0.000000 0.000000 0.871630 0.000000 16 H 0.000000 0.000000 0.000000 0.877754 Mulliken charges: 1 1 C -0.254887 2 H 0.128597 3 H 0.140913 4 C -0.156310 5 H 0.134608 6 C -0.156307 7 H 0.134607 8 C -0.254887 9 H 0.140911 10 H 0.128597 11 C -0.243537 12 H 0.122245 13 H 0.128373 14 C -0.243538 15 H 0.128370 16 H 0.122246 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014623 4 C -0.021703 6 C -0.021700 8 C 0.014621 11 C 0.007081 14 C 0.007077 APT charges: 1 1 C -0.254887 2 H 0.128597 3 H 0.140913 4 C -0.156310 5 H 0.134608 6 C -0.156307 7 H 0.134607 8 C -0.254887 9 H 0.140911 10 H 0.128597 11 C -0.243537 12 H 0.122245 13 H 0.128373 14 C -0.243538 15 H 0.128370 16 H 0.122246 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.014623 4 C -0.021703 6 C -0.021700 8 C 0.014621 11 C 0.007081 14 C 0.007077 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.4685 Z= 0.2181 Tot= 0.5167 N-N= 1.465308082506D+02 E-N=-2.511307102518D+02 KE=-2.116452971846D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.075087 -1.102318 2 O -0.946655 -0.975138 3 O -0.944850 -0.963532 4 O -0.796566 -0.808406 5 O -0.758000 -0.774284 6 O -0.625958 -0.661275 7 O -0.616351 -0.613076 8 O -0.592565 -0.598004 9 O -0.512983 -0.471815 10 O -0.497598 -0.525333 11 O -0.495992 -0.488777 12 O -0.471815 -0.475544 13 O -0.469792 -0.482088 14 O -0.420440 -0.429125 15 O -0.416470 -0.418816 16 O -0.395576 -0.424551 17 O -0.348247 -0.370183 18 V 0.054431 -0.251980 19 V 0.147469 -0.186531 20 V 0.156868 -0.183716 21 V 0.170404 -0.193742 22 V 0.171294 -0.167643 23 V 0.186960 -0.185791 24 V 0.202050 -0.242542 25 V 0.211699 -0.222167 26 V 0.213573 -0.235152 27 V 0.229042 -0.223178 28 V 0.232566 -0.228068 29 V 0.232697 -0.216051 30 V 0.238189 -0.227291 31 V 0.240657 -0.235136 32 V 0.240685 -0.176963 33 V 0.242182 -0.231108 34 V 0.247332 -0.211739 Total kinetic energy from orbitals=-2.116452971846D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 41.015 0.004 25.516 0.000 -2.241 20.717 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 0.000017146 0.000211169 -0.000190008 2 1 -0.000002264 -0.000219811 -0.000015022 3 1 -0.000015710 0.000075216 -0.000233702 4 6 0.000010873 0.000093123 0.000175443 5 1 -0.000055126 -0.000036284 0.000072182 6 6 0.000010870 -0.000093234 0.000175628 7 1 -0.000055124 0.000036516 0.000072186 8 6 0.000016445 -0.000211155 -0.000189907 9 1 -0.000015986 -0.000075155 -0.000233875 10 1 -0.000001421 0.000219751 -0.000015028 11 6 0.000001691 0.000068473 0.000115465 12 1 0.000051958 -0.000013458 -0.000004980 13 1 -0.000008360 -0.000016687 0.000080559 14 6 0.000001412 -0.000068528 0.000115175 15 1 -0.000008253 0.000016870 0.000080757 16 1 0.000051850 0.000013193 -0.000004875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233875 RMS 0.000105472 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000235262 RMS 0.000076826 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00000 0.00290 0.00769 0.01583 0.01702 Eigenvalues --- 0.02811 0.03006 0.03095 0.03285 0.03355 Eigenvalues --- 0.03451 0.03818 0.04464 0.06496 0.06617 Eigenvalues --- 0.07135 0.07454 0.07577 0.08492 0.09190 Eigenvalues --- 0.10051 0.10367 0.10433 0.14251 0.15548 Eigenvalues --- 0.16639 0.24278 0.24740 0.25317 0.25328 Eigenvalues --- 0.25386 0.25404 0.26113 0.27111 0.27484 Eigenvalues --- 0.27911 0.33153 0.34431 0.35856 0.37303 Eigenvalues --- 0.43441 0.71341 RFO step: Lambda=-3.90005438D-05 EMin= 2.25426384D-06 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01380593 RMS(Int)= 0.00009360 Iteration 2 RMS(Cart)= 0.00011870 RMS(Int)= 0.00002409 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09032 -0.00021 0.00000 -0.00016 -0.00016 2.09016 R2 2.09995 -0.00024 0.00000 -0.00065 -0.00065 2.09930 R3 2.83630 -0.00012 0.00000 -0.00108 -0.00108 2.83521 R4 2.91093 -0.00008 0.00000 -0.00081 -0.00081 2.91012 R5 2.04878 -0.00009 0.00000 0.00034 0.00034 2.04912 R6 2.52815 0.00008 0.00000 -0.00040 -0.00041 2.52774 R7 2.04878 -0.00009 0.00000 0.00034 0.00034 2.04912 R8 2.83629 -0.00012 0.00000 -0.00108 -0.00109 2.83521 R9 2.09995 -0.00024 0.00000 -0.00064 -0.00064 2.09931 R10 2.09032 -0.00021 0.00000 -0.00016 -0.00016 2.09017 R11 2.91094 -0.00007 0.00000 -0.00080 -0.00080 2.91014 R12 2.08939 -0.00005 0.00000 0.00020 0.00020 2.08958 R13 2.09319 -0.00008 0.00000 -0.00003 -0.00003 2.09316 R14 2.91189 0.00008 0.00000 -0.00037 -0.00037 2.91152 R15 2.09319 -0.00008 0.00000 -0.00003 -0.00003 2.09315 R16 2.08939 -0.00004 0.00000 0.00020 0.00020 2.08959 A1 1.85071 0.00001 0.00000 -0.00036 -0.00037 1.85034 A2 1.94094 0.00001 0.00000 -0.00208 -0.00205 1.93889 A3 1.91460 0.00002 0.00000 -0.00173 -0.00170 1.91290 A4 1.89761 -0.00006 0.00000 -0.00119 -0.00118 1.89643 A5 1.91158 -0.00006 0.00000 -0.00008 -0.00007 1.91151 A6 1.94577 0.00007 0.00000 0.00516 0.00510 1.95087 A7 2.04266 -0.00003 0.00000 -0.00242 -0.00239 2.04028 A8 2.08604 0.00003 0.00000 0.00461 0.00454 2.09058 A9 2.15448 0.00000 0.00000 -0.00219 -0.00216 2.15232 A10 2.15447 0.00000 0.00000 -0.00220 -0.00216 2.15231 A11 2.08606 0.00003 0.00000 0.00464 0.00456 2.09062 A12 2.04266 -0.00003 0.00000 -0.00244 -0.00240 2.04025 A13 1.89759 -0.00006 0.00000 -0.00123 -0.00122 1.89637 A14 1.94093 0.00001 0.00000 -0.00209 -0.00207 1.93887 A15 1.94582 0.00007 0.00000 0.00527 0.00520 1.95102 A16 1.85071 0.00001 0.00000 -0.00037 -0.00038 1.85033 A17 1.91157 -0.00006 0.00000 -0.00010 -0.00009 1.91147 A18 1.91459 0.00002 0.00000 -0.00175 -0.00172 1.91287 A19 1.90309 -0.00003 0.00000 -0.00124 -0.00121 1.90188 A20 1.89448 0.00002 0.00000 -0.00045 -0.00043 1.89405 A21 1.99786 0.00002 0.00000 0.00421 0.00413 2.00199 A22 1.84951 0.00000 0.00000 -0.00057 -0.00058 1.84893 A23 1.91486 0.00006 0.00000 -0.00113 -0.00110 1.91376 A24 1.89814 -0.00007 0.00000 -0.00116 -0.00115 1.89699 A25 1.99788 0.00002 0.00000 0.00425 0.00417 2.00205 A26 1.89449 0.00002 0.00000 -0.00044 -0.00042 1.89407 A27 1.90308 -0.00003 0.00000 -0.00127 -0.00124 1.90184 A28 1.89813 -0.00007 0.00000 -0.00118 -0.00116 1.89697 A29 1.91485 0.00006 0.00000 -0.00113 -0.00110 1.91375 A30 1.84951 0.00000 0.00000 -0.00057 -0.00059 1.84893 D1 0.25455 0.00001 0.00000 0.02115 0.02116 0.27571 D2 -2.88871 0.00007 0.00000 0.01906 0.01908 -2.86963 D3 -1.77679 0.00003 0.00000 0.02349 0.02348 -1.75331 D4 1.36313 0.00009 0.00000 0.02140 0.02140 1.38453 D5 2.39731 0.00010 0.00000 0.02112 0.02113 2.41844 D6 -0.74596 0.00015 0.00000 0.01903 0.01905 -0.72691 D7 -1.26716 0.00000 0.00000 -0.01762 -0.01763 -1.28479 D8 0.74012 -0.00001 0.00000 -0.01919 -0.01918 0.72094 D9 2.86396 -0.00007 0.00000 -0.01818 -0.01819 2.84577 D10 0.75735 -0.00001 0.00000 -0.01908 -0.01908 0.73827 D11 2.76464 -0.00002 0.00000 -0.02065 -0.02064 2.74400 D12 -1.39471 -0.00008 0.00000 -0.01964 -0.01964 -1.41435 D13 2.85825 -0.00008 0.00000 -0.01731 -0.01732 2.84093 D14 -1.41765 -0.00008 0.00000 -0.01888 -0.01888 -1.43653 D15 0.70619 -0.00015 0.00000 -0.01787 -0.01789 0.68830 D16 -3.13981 -0.00006 0.00000 0.00223 0.00222 -3.13759 D17 -0.00003 0.00000 0.00000 -0.00006 -0.00006 -0.00009 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.13978 0.00006 0.00000 -0.00229 -0.00228 3.13749 D20 -1.36319 -0.00009 0.00000 -0.02153 -0.02153 -1.38473 D21 2.88867 -0.00007 0.00000 -0.01915 -0.01917 2.86951 D22 0.74590 -0.00015 0.00000 -0.01916 -0.01918 0.72672 D23 1.77670 -0.00003 0.00000 -0.02368 -0.02367 1.75303 D24 -0.25462 -0.00001 0.00000 -0.02129 -0.02130 -0.27592 D25 -2.39739 -0.00010 0.00000 -0.02130 -0.02131 -2.41871 D26 -0.70587 0.00015 0.00000 0.01855 0.01857 -0.68730 D27 1.41798 0.00008 0.00000 0.01957 0.01958 1.43755 D28 -2.85793 0.00008 0.00000 0.01799 0.01800 -2.83993 D29 1.39503 0.00008 0.00000 0.02033 0.02032 1.41535 D30 -2.76431 0.00002 0.00000 0.02135 0.02133 -2.74297 D31 -0.75703 0.00001 0.00000 0.01976 0.01976 -0.73727 D32 -2.86366 0.00007 0.00000 0.01883 0.01884 -2.84482 D33 -0.73981 0.00001 0.00000 0.01985 0.01985 -0.71996 D34 1.26747 0.00000 0.00000 0.01826 0.01827 1.28574 D35 -0.00022 0.00000 0.00000 -0.00047 -0.00047 -0.00069 D36 -2.12207 0.00002 0.00000 -0.00190 -0.00189 -2.12396 D37 2.14550 0.00002 0.00000 0.00006 0.00006 2.14555 D38 -2.14594 -0.00002 0.00000 -0.00101 -0.00100 -2.14694 D39 2.01540 0.00000 0.00000 -0.00244 -0.00243 2.01297 D40 -0.00022 0.00000 0.00000 -0.00048 -0.00048 -0.00071 D41 2.12161 -0.00002 0.00000 0.00094 0.00093 2.12254 D42 -0.00023 0.00000 0.00000 -0.00050 -0.00050 -0.00073 D43 -2.01586 0.00000 0.00000 0.00146 0.00145 -2.01440 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.052315 0.001800 NO RMS Displacement 0.013791 0.001200 NO Predicted change in Energy=-1.973832D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.053351 1.940514 -0.008308 2 1 0 -1.038835 3.000948 -0.322395 3 1 0 -0.966773 1.947649 1.099192 4 6 0 0.116959 1.193114 -0.576424 5 1 0 0.935001 1.787208 -0.968426 6 6 0 0.114421 -0.144506 -0.576479 7 1 0 0.930209 -0.741658 -0.968539 8 6 0 -1.058639 -0.887555 -0.008330 9 1 0 -0.971824 -0.895268 1.099152 10 1 0 -1.048187 -1.947972 -0.322646 11 6 0 -2.392952 1.299366 -0.415629 12 1 0 -3.188867 1.672980 0.254921 13 1 0 -2.658802 1.654501 -1.430564 14 6 0 -2.395970 -0.241341 -0.415137 15 1 0 -2.663953 -0.596057 -1.429654 16 1 0 -3.192871 -0.611401 0.256216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106066 0.000000 3 H 1.110902 1.770746 0.000000 4 C 1.500330 2.160707 2.133421 0.000000 5 H 2.213340 2.405525 2.813810 1.084346 0.000000 6 C 2.456384 3.359828 2.890323 1.337623 2.135063 7 H 3.471398 4.278053 3.886698 2.135058 2.528871 8 C 2.828074 3.901216 3.045230 2.456409 3.471417 9 H 3.045451 4.147986 2.842921 2.890388 3.886713 10 H 3.901174 4.948928 4.147784 3.359819 4.278041 11 C 1.539972 2.176627 2.179206 2.517300 3.408643 12 H 2.168246 2.592186 2.392893 3.442367 4.303012 13 H 2.163813 2.380178 3.057542 2.940626 3.625824 14 C 2.593959 3.516084 3.021170 2.898014 3.939099 15 H 3.323922 4.099448 3.968113 3.415055 4.341100 16 H 3.340627 4.245436 3.494976 3.860640 4.928732 6 7 8 9 10 6 C 0.000000 7 H 1.084348 0.000000 8 C 1.500328 2.213324 0.000000 9 H 2.133381 2.813658 1.110906 0.000000 10 H 2.160689 2.405498 1.106068 1.770742 0.000000 11 C 2.897855 3.938895 2.594014 3.021686 3.515998 12 H 3.860854 4.928907 3.341185 3.496270 4.245867 13 H 3.414184 4.340052 3.323450 3.968208 4.098704 14 C 2.517433 3.408818 1.539980 2.179193 2.176617 15 H 2.941286 3.626545 2.163831 3.057399 2.379882 16 H 3.442318 4.303113 2.168224 2.392524 2.592522 11 12 13 14 15 11 C 0.000000 12 H 1.105760 0.000000 13 H 1.107650 1.766966 0.000000 14 C 1.540709 2.177680 2.166654 0.000000 15 H 2.166637 2.874345 2.250564 1.107648 0.000000 16 H 2.177677 2.284385 2.874851 1.105763 1.766960 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414075 0.093405 0.319051 2 1 0 -2.474576 0.125962 0.006547 3 1 0 -1.421316 0.106379 1.429853 4 6 0 -0.669763 1.300721 -0.170209 5 1 0 -1.266011 2.141404 -0.507175 6 6 0 0.667860 1.301652 -0.170346 7 1 0 1.262859 2.143171 -0.507441 8 6 0 1.413998 0.095445 0.318863 9 1 0 1.421604 0.108694 1.429664 10 1 0 2.474351 0.129446 0.006000 11 6 0 -0.769510 -1.214595 -0.176110 12 1 0 -1.140994 -2.054161 0.440195 13 1 0 -1.124064 -1.413516 -1.206455 14 6 0 0.771199 -1.213653 -0.175718 15 1 0 1.126500 -1.412896 -1.205742 16 1 0 1.143390 -2.052335 0.441371 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6100203 4.6009871 2.5812877 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 146.4726403705 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method1\At2\buta+eth_opt_opt+freq2_irc_finaloptMO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000523 -0.000001 -0.000225 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.178017204001E-02 A.U. after 10 cycles NFock= 9 Conv=0.34D-08 -V/T= 0.9999 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 -0.000001105 0.000019351 -0.000017348 2 1 0.000000929 -0.000001718 -0.000003727 3 1 -0.000001010 0.000007311 0.000000976 4 6 0.000010047 0.000002995 0.000008354 5 1 -0.000001530 -0.000000274 0.000001703 6 6 0.000010309 -0.000002787 0.000008620 7 1 -0.000001515 0.000000291 0.000001719 8 6 -0.000000992 -0.000019845 -0.000017612 9 1 -0.000001022 -0.000007393 0.000000977 10 1 0.000000985 0.000001728 -0.000003810 11 6 -0.000008006 0.000001187 0.000007188 12 1 0.000001140 -0.000002759 0.000001062 13 1 -0.000000438 0.000001038 0.000001379 14 6 -0.000008349 -0.000000923 0.000007955 15 1 -0.000000627 -0.000001022 0.000001411 16 1 0.000001185 0.000002821 0.000001152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019845 RMS 0.000006750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015955 RMS 0.000004724 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.05D-05 DEPred=-1.97D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 5.0454D-01 3.2942D-01 Trust test= 1.04D+00 RLast= 1.10D-01 DXMaxT set to 3.29D-01 ITU= 1 0 Eigenvalues --- 0.00000 0.00275 0.00769 0.01583 0.01702 Eigenvalues --- 0.02810 0.03006 0.03093 0.03280 0.03355 Eigenvalues --- 0.03451 0.03818 0.04448 0.06496 0.06617 Eigenvalues --- 0.07135 0.07454 0.07577 0.08492 0.09190 Eigenvalues --- 0.10050 0.10367 0.10433 0.14250 0.15547 Eigenvalues --- 0.16640 0.24278 0.24739 0.25317 0.25328 Eigenvalues --- 0.25386 0.25406 0.26119 0.27110 0.27491 Eigenvalues --- 0.27911 0.33153 0.34431 0.35858 0.37302 Eigenvalues --- 0.43482 0.71337 Eigenvalue 1 is 2.25D-06 Eigenvector: D42 D39 D43 D36 D41 1 -0.24270 -0.23845 -0.23844 -0.23488 -0.23486 D40 D37 D38 D35 D30 1 -0.23420 -0.23062 -0.23062 -0.22704 0.17029 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-9.31026655D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.07374 -0.07374 Iteration 1 RMS(Cart)= 0.00107914 RMS(Int)= 0.00000199 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09016 0.00000 -0.00001 0.00004 0.00003 2.09019 R2 2.09930 0.00000 -0.00005 0.00005 0.00001 2.09931 R3 2.83521 0.00001 -0.00008 0.00004 -0.00004 2.83517 R4 2.91012 0.00001 -0.00006 0.00002 -0.00004 2.91009 R5 2.04912 0.00000 0.00002 0.00001 0.00004 2.04915 R6 2.52774 0.00002 -0.00003 0.00001 -0.00002 2.52772 R7 2.04912 0.00000 0.00002 0.00002 0.00004 2.04916 R8 2.83521 0.00001 -0.00008 0.00003 -0.00005 2.83516 R9 2.09931 0.00000 -0.00005 0.00006 0.00001 2.09932 R10 2.09017 0.00000 -0.00001 0.00005 0.00004 2.09020 R11 2.91014 0.00001 -0.00006 0.00004 -0.00002 2.91012 R12 2.08958 0.00000 0.00001 0.00000 0.00002 2.08960 R13 2.09316 0.00000 0.00000 0.00002 0.00001 2.09317 R14 2.91152 0.00001 -0.00003 0.00001 -0.00002 2.91150 R15 2.09315 0.00000 0.00000 0.00001 0.00001 2.09316 R16 2.08959 0.00000 0.00001 0.00001 0.00002 2.08961 A1 1.85034 0.00000 -0.00003 -0.00001 -0.00004 1.85030 A2 1.93889 0.00000 -0.00015 0.00001 -0.00014 1.93875 A3 1.91290 0.00000 -0.00013 0.00003 -0.00010 1.91280 A4 1.89643 0.00000 -0.00009 0.00006 -0.00003 1.89640 A5 1.91151 0.00000 -0.00001 0.00002 0.00002 1.91152 A6 1.95087 0.00000 0.00038 -0.00010 0.00027 1.95114 A7 2.04028 0.00000 -0.00018 -0.00001 -0.00018 2.04010 A8 2.09058 0.00000 0.00033 0.00001 0.00034 2.09092 A9 2.15232 0.00000 -0.00016 0.00000 -0.00016 2.15216 A10 2.15231 0.00000 -0.00016 -0.00002 -0.00017 2.15214 A11 2.09062 0.00000 0.00034 0.00004 0.00037 2.09099 A12 2.04025 0.00000 -0.00018 -0.00003 -0.00020 2.04005 A13 1.89637 0.00000 -0.00009 0.00000 -0.00009 1.89629 A14 1.93887 0.00000 -0.00015 -0.00002 -0.00017 1.93870 A15 1.95102 0.00000 0.00038 0.00004 0.00042 1.95143 A16 1.85033 0.00000 -0.00003 -0.00002 -0.00005 1.85027 A17 1.91147 0.00000 -0.00001 -0.00001 -0.00002 1.91146 A18 1.91287 0.00000 -0.00013 0.00000 -0.00012 1.91275 A19 1.90188 0.00000 -0.00009 0.00003 -0.00006 1.90182 A20 1.89405 0.00000 -0.00003 -0.00003 -0.00006 1.89399 A21 2.00199 0.00000 0.00030 0.00000 0.00030 2.00229 A22 1.84893 0.00000 -0.00004 0.00002 -0.00002 1.84891 A23 1.91376 0.00000 -0.00008 -0.00003 -0.00011 1.91365 A24 1.89699 -0.00001 -0.00008 0.00002 -0.00007 1.89692 A25 2.00205 0.00000 0.00031 0.00005 0.00035 2.00240 A26 1.89407 0.00000 -0.00003 -0.00002 -0.00005 1.89402 A27 1.90184 0.00000 -0.00009 -0.00001 -0.00010 1.90174 A28 1.89697 -0.00001 -0.00009 0.00000 -0.00009 1.89688 A29 1.91375 0.00000 -0.00008 -0.00004 -0.00011 1.91364 A30 1.84893 0.00000 -0.00004 0.00001 -0.00003 1.84889 D1 0.27571 0.00000 0.00156 -0.00011 0.00145 0.27716 D2 -2.86963 0.00001 0.00141 -0.00001 0.00139 -2.86824 D3 -1.75331 0.00000 0.00173 -0.00014 0.00159 -1.75171 D4 1.38453 0.00001 0.00158 -0.00004 0.00154 1.38607 D5 2.41844 0.00001 0.00156 -0.00014 0.00142 2.41986 D6 -0.72691 0.00001 0.00140 -0.00004 0.00136 -0.72554 D7 -1.28479 0.00000 -0.00130 0.00036 -0.00094 -1.28573 D8 0.72094 0.00000 -0.00141 0.00039 -0.00103 0.71991 D9 2.84577 -0.00001 -0.00134 0.00038 -0.00096 2.84481 D10 0.73827 0.00000 -0.00141 0.00038 -0.00103 0.73725 D11 2.74400 0.00000 -0.00152 0.00040 -0.00112 2.74288 D12 -1.41435 -0.00001 -0.00145 0.00040 -0.00105 -1.41541 D13 2.84093 -0.00001 -0.00128 0.00040 -0.00087 2.84006 D14 -1.43653 -0.00001 -0.00139 0.00043 -0.00097 -1.43749 D15 0.68830 -0.00001 -0.00132 0.00042 -0.00090 0.68740 D16 -3.13759 -0.00001 0.00016 -0.00011 0.00006 -3.13753 D17 -0.00009 0.00000 0.00000 -0.00008 -0.00009 -0.00018 D18 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D19 3.13749 0.00001 -0.00017 0.00002 -0.00015 3.13734 D20 -1.38473 -0.00001 -0.00159 -0.00014 -0.00173 -1.38646 D21 2.86951 -0.00001 -0.00141 -0.00011 -0.00152 2.86799 D22 0.72672 -0.00001 -0.00141 -0.00013 -0.00154 0.72518 D23 1.75303 0.00000 -0.00175 -0.00012 -0.00187 1.75116 D24 -0.27592 0.00000 -0.00157 -0.00008 -0.00166 -0.27758 D25 -2.41871 -0.00001 -0.00157 -0.00010 -0.00168 -2.42038 D26 -0.68730 0.00001 0.00137 0.00050 0.00187 -0.68543 D27 1.43755 0.00001 0.00144 0.00052 0.00196 1.43951 D28 -2.83993 0.00001 0.00133 0.00052 0.00185 -2.83809 D29 1.41535 0.00001 0.00150 0.00053 0.00203 1.41738 D30 -2.74297 0.00000 0.00157 0.00054 0.00211 -2.74086 D31 -0.73727 0.00000 0.00146 0.00054 0.00200 -0.73527 D32 -2.84482 0.00001 0.00139 0.00049 0.00188 -2.84294 D33 -0.71996 0.00000 0.00146 0.00051 0.00197 -0.71799 D34 1.28574 0.00000 0.00135 0.00051 0.00186 1.28760 D35 -0.00069 0.00000 -0.00003 -0.00063 -0.00067 -0.00135 D36 -2.12396 0.00000 -0.00014 -0.00064 -0.00078 -2.12474 D37 2.14555 0.00000 0.00000 -0.00063 -0.00063 2.14492 D38 -2.14694 0.00000 -0.00007 -0.00065 -0.00072 -2.14767 D39 2.01297 0.00000 -0.00018 -0.00066 -0.00084 2.01213 D40 -0.00071 0.00000 -0.00004 -0.00065 -0.00068 -0.00139 D41 2.12254 0.00000 0.00007 -0.00067 -0.00060 2.12194 D42 -0.00073 0.00000 -0.00004 -0.00067 -0.00071 -0.00144 D43 -2.01440 0.00000 0.00011 -0.00067 -0.00056 -2.01497 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.004451 0.001800 NO RMS Displacement 0.001079 0.001200 YES Predicted change in Energy=-1.039290D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.053431 1.940943 -0.008824 2 1 0 -1.038940 3.001014 -0.324197 3 1 0 -0.967006 1.949465 1.098681 4 6 0 0.117155 1.193166 -0.575812 5 1 0 0.935688 1.787161 -0.966995 6 6 0 0.114610 -0.144441 -0.576005 7 1 0 0.930890 -0.741415 -0.967375 8 6 0 -1.058660 -0.888016 -0.009044 9 1 0 -0.971747 -0.897498 1.098424 10 1 0 -1.048284 -1.947967 -0.325001 11 6 0 -2.392991 1.299372 -0.415545 12 1 0 -3.188765 1.673094 0.255127 13 1 0 -2.659184 1.654204 -1.430504 14 6 0 -2.396108 -0.241324 -0.414669 15 1 0 -2.665203 -0.596183 -1.428849 16 1 0 -3.192460 -0.611051 0.257538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106083 0.000000 3 H 1.110905 1.770737 0.000000 4 C 1.500307 2.160598 2.133383 0.000000 5 H 2.213218 2.405366 2.813113 1.084366 0.000000 6 C 2.456592 3.359758 2.891178 1.337610 2.134977 7 H 3.471512 4.277813 3.887342 2.134967 2.528580 8 C 2.828964 3.901828 3.047418 2.456641 3.471550 9 H 3.047855 4.150514 2.846967 2.891306 3.887371 10 H 3.901745 4.948989 4.150114 3.359742 4.277789 11 C 1.539953 2.176553 2.179205 2.517499 3.409125 12 H 2.168194 2.592438 2.392526 3.442369 4.303220 13 H 2.163755 2.379707 3.057356 2.941278 3.627068 14 C 2.594182 3.516084 3.021939 2.898313 3.939629 15 H 3.324348 4.099367 3.968955 3.416278 4.342816 16 H 3.340519 4.245359 3.495198 3.860469 4.928743 6 7 8 9 10 6 C 0.000000 7 H 1.084371 0.000000 8 C 1.500303 2.213187 0.000000 9 H 2.133302 2.812812 1.110914 0.000000 10 H 2.160562 2.405315 1.106088 1.770729 0.000000 11 C 2.898001 3.939227 2.594292 3.022958 3.515913 12 H 3.860894 4.929089 3.341619 3.497752 4.246209 13 H 3.414562 4.340750 3.323418 3.969145 4.097898 14 C 2.517761 3.409470 1.539970 2.179179 2.176533 15 H 2.942580 3.628489 2.163791 3.057073 2.379123 16 H 3.442271 4.303419 2.168151 2.391801 2.593103 11 12 13 14 15 11 C 0.000000 12 H 1.105769 0.000000 13 H 1.107658 1.766964 0.000000 14 C 1.540700 2.177597 2.166601 0.000000 15 H 2.166567 2.873936 2.250395 1.107654 0.000000 16 H 2.177592 2.284149 2.874934 1.105774 1.766952 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414555 0.092458 0.318468 2 1 0 -2.474713 0.124339 0.004672 3 1 0 -1.423195 0.105408 1.429264 4 6 0 -0.670659 1.300406 -0.169796 5 1 0 -1.267362 2.141089 -0.506019 6 6 0 0.666949 1.302219 -0.170064 7 1 0 1.261216 2.144531 -0.506541 8 6 0 1.414407 0.096434 0.318097 9 1 0 1.423769 0.109932 1.428890 10 1 0 2.474272 0.131126 0.003592 11 6 0 -0.768704 -1.215176 -0.175926 12 1 0 -1.139746 -2.054778 0.440613 13 1 0 -1.122819 -1.414800 -1.206294 14 6 0 0.771995 -1.213345 -0.175152 15 1 0 1.127576 -1.413613 -1.204886 16 1 0 1.144400 -2.051214 0.442932 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6093083 4.6009388 2.5804408 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 146.4673567758 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method1\At2\buta+eth_opt_opt+freq2_irc_finaloptMO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000037 -0.000002 -0.000332 Ang= 0.04 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) = -0.178028307860E-02 A.U. after 8 cycles NFock= 7 Conv=0.85D-08 -V/T= 0.9999 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 -0.000000269 0.000001244 -0.000001192 2 1 0.000000028 -0.000000055 -0.000000075 3 1 -0.000000076 0.000000361 0.000000113 4 6 0.000000662 0.000000512 0.000000496 5 1 -0.000000175 -0.000000011 0.000000007 6 6 0.000001068 -0.000000106 0.000000939 7 1 -0.000000149 0.000000028 0.000000041 8 6 0.000000052 -0.000001988 -0.000001663 9 1 -0.000000075 -0.000000569 0.000000119 10 1 0.000000129 0.000000094 -0.000000274 11 6 -0.000000419 0.000000297 0.000000046 12 1 0.000000015 -0.000000079 -0.000000093 13 1 0.000000225 -0.000000011 0.000000008 14 6 -0.000000962 0.000000076 0.000001238 15 1 -0.000000208 -0.000000024 0.000000115 16 1 0.000000153 0.000000232 0.000000177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001988 RMS 0.000000584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001345 RMS 0.000000379 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.11D-07 DEPred=-1.04D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 8.83D-03 DXMaxT set to 3.29D-01 ITU= 0 1 0 Eigenvalues --- 0.00000 0.00260 0.00769 0.01583 0.01702 Eigenvalues --- 0.02810 0.03006 0.03091 0.03273 0.03355 Eigenvalues --- 0.03451 0.03818 0.04434 0.06496 0.06617 Eigenvalues --- 0.07135 0.07454 0.07577 0.08492 0.09190 Eigenvalues --- 0.10048 0.10367 0.10433 0.14250 0.15547 Eigenvalues --- 0.16637 0.24278 0.24738 0.25317 0.25328 Eigenvalues --- 0.25386 0.25406 0.26117 0.27110 0.27490 Eigenvalues --- 0.27911 0.33153 0.34430 0.35858 0.37302 Eigenvalues --- 0.43473 0.71318 Eigenvalue 1 is 2.24D-06 Eigenvector: D42 D39 D43 D36 D41 1 -0.24267 -0.23863 -0.23822 -0.23500 -0.23472 D40 D38 D37 D35 D30 1 -0.23418 -0.23068 -0.23055 -0.22704 0.17263 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-5.61828367D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.89299 0.11982 -0.01281 Iteration 1 RMS(Cart)= 0.00048521 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09019 0.00000 -0.00001 0.00000 0.00000 2.09019 R2 2.09931 0.00000 -0.00001 0.00000 -0.00001 2.09930 R3 2.83517 0.00000 -0.00001 0.00001 0.00000 2.83517 R4 2.91009 0.00000 -0.00001 -0.00001 -0.00002 2.91007 R5 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R6 2.52772 0.00000 0.00000 0.00000 0.00000 2.52771 R7 2.04916 0.00000 0.00000 0.00001 0.00001 2.04917 R8 2.83516 0.00000 -0.00001 0.00000 -0.00001 2.83516 R9 2.09932 0.00000 -0.00001 0.00002 0.00001 2.09933 R10 2.09020 0.00000 -0.00001 0.00001 0.00001 2.09021 R11 2.91012 0.00000 -0.00001 0.00002 0.00001 2.91013 R12 2.08960 0.00000 0.00000 0.00000 0.00000 2.08960 R13 2.09317 0.00000 0.00000 0.00001 0.00000 2.09317 R14 2.91150 0.00000 0.00000 0.00000 0.00000 2.91150 R15 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 R16 2.08961 0.00000 0.00000 0.00000 0.00000 2.08962 A1 1.85030 0.00000 0.00000 0.00001 0.00001 1.85031 A2 1.93875 0.00000 -0.00001 0.00002 0.00001 1.93876 A3 1.91280 0.00000 -0.00001 0.00003 0.00002 1.91282 A4 1.89640 0.00000 -0.00001 0.00006 0.00004 1.89644 A5 1.91152 0.00000 0.00000 0.00003 0.00003 1.91155 A6 1.95114 0.00000 0.00004 -0.00013 -0.00010 1.95104 A7 2.04010 0.00000 -0.00001 0.00002 0.00001 2.04011 A8 2.09092 0.00000 0.00002 -0.00003 -0.00001 2.09091 A9 2.15216 0.00000 -0.00001 0.00001 0.00000 2.15216 A10 2.15214 0.00000 -0.00001 -0.00001 -0.00002 2.15211 A11 2.09099 0.00000 0.00002 0.00004 0.00005 2.09105 A12 2.04005 0.00000 -0.00001 -0.00002 -0.00003 2.04002 A13 1.89629 0.00000 -0.00001 -0.00005 -0.00005 1.89623 A14 1.93870 0.00000 -0.00001 -0.00002 -0.00003 1.93867 A15 1.95143 0.00000 0.00002 0.00012 0.00015 1.95158 A16 1.85027 0.00000 0.00000 -0.00002 -0.00002 1.85026 A17 1.91146 0.00000 0.00000 -0.00003 -0.00003 1.91143 A18 1.91275 0.00000 -0.00001 -0.00002 -0.00003 1.91272 A19 1.90182 0.00000 -0.00001 0.00004 0.00003 1.90185 A20 1.89399 0.00000 0.00000 -0.00002 -0.00002 1.89397 A21 2.00229 0.00000 0.00002 -0.00005 -0.00003 2.00226 A22 1.84891 0.00000 0.00000 0.00001 0.00001 1.84892 A23 1.91365 0.00000 0.00000 0.00000 0.00000 1.91364 A24 1.89692 0.00000 -0.00001 0.00002 0.00001 1.89694 A25 2.00240 0.00000 0.00002 0.00005 0.00007 2.00247 A26 1.89402 0.00000 0.00000 0.00001 0.00001 1.89403 A27 1.90174 0.00000 -0.00001 -0.00003 -0.00004 1.90170 A28 1.89688 0.00000 -0.00001 -0.00002 -0.00002 1.89686 A29 1.91364 0.00000 0.00000 -0.00001 -0.00001 1.91362 A30 1.84889 0.00000 0.00000 -0.00001 -0.00001 1.84888 D1 0.27716 0.00000 0.00012 -0.00019 -0.00007 0.27709 D2 -2.86824 0.00000 0.00010 -0.00010 -0.00001 -2.86825 D3 -1.75171 0.00000 0.00013 -0.00025 -0.00012 -1.75183 D4 1.38607 0.00000 0.00011 -0.00016 -0.00005 1.38602 D5 2.41986 0.00000 0.00012 -0.00023 -0.00011 2.41975 D6 -0.72554 0.00000 0.00010 -0.00015 -0.00005 -0.72560 D7 -1.28573 0.00000 -0.00013 0.00081 0.00069 -1.28504 D8 0.71991 0.00000 -0.00014 0.00084 0.00070 0.72061 D9 2.84481 0.00000 -0.00013 0.00081 0.00068 2.84549 D10 0.73725 0.00000 -0.00013 0.00086 0.00072 0.73797 D11 2.74288 0.00000 -0.00014 0.00088 0.00074 2.74362 D12 -1.41541 0.00000 -0.00014 0.00086 0.00072 -1.41469 D13 2.84006 0.00000 -0.00013 0.00086 0.00073 2.84079 D14 -1.43749 0.00000 -0.00014 0.00088 0.00074 -1.43675 D15 0.68740 0.00000 -0.00013 0.00086 0.00073 0.68813 D16 -3.13753 0.00000 0.00002 -0.00010 -0.00008 -3.13761 D17 -0.00018 0.00000 0.00001 -0.00016 -0.00015 -0.00033 D18 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D19 3.13734 0.00000 -0.00001 -0.00007 -0.00008 3.13726 D20 -1.38646 0.00000 -0.00009 -0.00018 -0.00027 -1.38673 D21 2.86799 0.00000 -0.00008 -0.00012 -0.00020 2.86778 D22 0.72518 0.00000 -0.00008 -0.00017 -0.00025 0.72493 D23 1.75116 0.00000 -0.00010 -0.00024 -0.00034 1.75082 D24 -0.27758 0.00000 -0.00010 -0.00018 -0.00027 -0.27785 D25 -2.42038 0.00000 -0.00009 -0.00023 -0.00032 -2.42070 D26 -0.68543 0.00000 0.00004 0.00088 0.00092 -0.68452 D27 1.43951 0.00000 0.00004 0.00090 0.00094 1.44045 D28 -2.83809 0.00000 0.00003 0.00088 0.00091 -2.83717 D29 1.41738 0.00000 0.00004 0.00088 0.00093 1.41831 D30 -2.74086 0.00000 0.00005 0.00090 0.00095 -2.73991 D31 -0.73527 0.00000 0.00004 0.00088 0.00092 -0.73435 D32 -2.84294 0.00000 0.00004 0.00083 0.00087 -2.84206 D33 -0.71799 0.00000 0.00004 0.00086 0.00090 -0.71709 D34 1.28760 0.00000 0.00004 0.00084 0.00087 1.28847 D35 -0.00135 0.00000 0.00007 -0.00119 -0.00113 -0.00248 D36 -2.12474 0.00000 0.00006 -0.00123 -0.00117 -2.12591 D37 2.14492 0.00000 0.00007 -0.00121 -0.00114 2.14378 D38 -2.14767 0.00000 0.00006 -0.00121 -0.00115 -2.14881 D39 2.01213 0.00000 0.00006 -0.00125 -0.00119 2.01094 D40 -0.00139 0.00000 0.00007 -0.00123 -0.00116 -0.00255 D41 2.12194 0.00000 0.00008 -0.00124 -0.00116 2.12078 D42 -0.00144 0.00000 0.00007 -0.00127 -0.00120 -0.00264 D43 -2.01497 0.00000 0.00008 -0.00125 -0.00117 -2.01614 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.001877 0.001800 NO RMS Displacement 0.000485 0.001200 YES Predicted change in Energy=-3.299978D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1061 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1109 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5003 -DE/DX = 0.0 ! ! R4 R(1,11) 1.54 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0844 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3376 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0844 -DE/DX = 0.0 ! ! R8 R(6,8) 1.5003 -DE/DX = 0.0 ! ! R9 R(8,9) 1.1109 -DE/DX = 0.0 ! ! R10 R(8,10) 1.1061 -DE/DX = 0.0 ! ! R11 R(8,14) 1.54 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1058 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1077 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5407 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1077 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1058 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.0146 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.0822 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.5955 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6558 -DE/DX = 0.0 ! ! A5 A(3,1,11) 109.5223 -DE/DX = 0.0 ! ! A6 A(4,1,11) 111.7921 -DE/DX = 0.0 ! ! A7 A(1,4,5) 116.8892 -DE/DX = 0.0 ! ! A8 A(1,4,6) 119.8008 -DE/DX = 0.0 ! ! A9 A(5,4,6) 123.3097 -DE/DX = 0.0 ! ! A10 A(4,6,7) 123.3083 -DE/DX = 0.0 ! ! A11 A(4,6,8) 119.8049 -DE/DX = 0.0 ! ! A12 A(7,6,8) 116.8863 -DE/DX = 0.0 ! ! A13 A(6,8,9) 108.6492 -DE/DX = 0.0 ! ! A14 A(6,8,10) 111.0793 -DE/DX = 0.0 ! ! A15 A(6,8,14) 111.8089 -DE/DX = 0.0 ! ! A16 A(9,8,10) 106.0128 -DE/DX = 0.0 ! ! A17 A(9,8,14) 109.5186 -DE/DX = 0.0 ! ! A18 A(10,8,14) 109.5925 -DE/DX = 0.0 ! ! A19 A(1,11,12) 108.9663 -DE/DX = 0.0 ! ! A20 A(1,11,13) 108.5176 -DE/DX = 0.0 ! ! A21 A(1,11,14) 114.7226 -DE/DX = 0.0 ! ! A22 A(12,11,13) 105.9349 -DE/DX = 0.0 ! ! A23 A(12,11,14) 109.6439 -DE/DX = 0.0 ! ! A24 A(13,11,14) 108.6858 -DE/DX = 0.0 ! ! A25 A(8,14,11) 114.7292 -DE/DX = 0.0 ! ! A26 A(8,14,15) 108.5194 -DE/DX = 0.0 ! ! A27 A(8,14,16) 108.9616 -DE/DX = 0.0 ! ! A28 A(11,14,15) 108.6835 -DE/DX = 0.0 ! ! A29 A(11,14,16) 109.6432 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.9338 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 15.8803 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -164.3381 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -100.3657 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 79.4159 -DE/DX = 0.0 ! ! D5 D(11,1,4,5) 138.6478 -DE/DX = 0.0 ! ! D6 D(11,1,4,6) -41.5706 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) -73.6667 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) 41.2478 -DE/DX = 0.0 ! ! D9 D(2,1,11,14) 162.9954 -DE/DX = 0.0 ! ! D10 D(3,1,11,12) 42.2412 -DE/DX = 0.0 ! ! D11 D(3,1,11,13) 157.1556 -DE/DX = 0.0 ! ! D12 D(3,1,11,14) -81.0968 -DE/DX = 0.0 ! ! D13 D(4,1,11,12) 162.7233 -DE/DX = 0.0 ! ! D14 D(4,1,11,13) -82.3623 -DE/DX = 0.0 ! ! D15 D(4,1,11,14) 39.3853 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -179.7675 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -0.0104 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) -0.0006 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) 179.7566 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) -79.4382 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) 164.3235 -DE/DX = 0.0 ! ! D22 D(4,6,8,14) 41.5499 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) 100.3343 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) -15.9041 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) -138.6777 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) -39.2723 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) 82.478 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) -162.6104 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) 81.2099 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) -157.0397 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) -42.1281 -DE/DX = 0.0 ! ! D32 D(10,8,14,11) -162.8882 -DE/DX = 0.0 ! ! D33 D(10,8,14,15) -41.1378 -DE/DX = 0.0 ! ! D34 D(10,8,14,16) 73.7738 -DE/DX = 0.0 ! ! D35 D(1,11,14,8) -0.0776 -DE/DX = 0.0 ! ! D36 D(1,11,14,15) -121.7386 -DE/DX = 0.0 ! ! D37 D(1,11,14,16) 122.895 -DE/DX = 0.0 ! ! D38 D(12,11,14,8) -123.0522 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 115.2867 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -0.0796 -DE/DX = 0.0 ! ! D41 D(13,11,14,8) 121.5784 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -0.0826 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -115.449 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.053431 1.940943 -0.008824 2 1 0 -1.038940 3.001014 -0.324197 3 1 0 -0.967006 1.949465 1.098681 4 6 0 0.117155 1.193166 -0.575812 5 1 0 0.935688 1.787161 -0.966995 6 6 0 0.114610 -0.144441 -0.576005 7 1 0 0.930890 -0.741415 -0.967375 8 6 0 -1.058660 -0.888016 -0.009044 9 1 0 -0.971747 -0.897498 1.098424 10 1 0 -1.048284 -1.947967 -0.325001 11 6 0 -2.392991 1.299372 -0.415545 12 1 0 -3.188765 1.673094 0.255127 13 1 0 -2.659184 1.654204 -1.430504 14 6 0 -2.396108 -0.241324 -0.414669 15 1 0 -2.665203 -0.596183 -1.428849 16 1 0 -3.192460 -0.611051 0.257538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106083 0.000000 3 H 1.110905 1.770737 0.000000 4 C 1.500307 2.160598 2.133383 0.000000 5 H 2.213218 2.405366 2.813113 1.084366 0.000000 6 C 2.456592 3.359758 2.891178 1.337610 2.134977 7 H 3.471512 4.277813 3.887342 2.134967 2.528580 8 C 2.828964 3.901828 3.047418 2.456641 3.471550 9 H 3.047855 4.150514 2.846967 2.891306 3.887371 10 H 3.901745 4.948989 4.150114 3.359742 4.277789 11 C 1.539953 2.176553 2.179205 2.517499 3.409125 12 H 2.168194 2.592438 2.392526 3.442369 4.303220 13 H 2.163755 2.379707 3.057356 2.941278 3.627068 14 C 2.594182 3.516084 3.021939 2.898313 3.939629 15 H 3.324348 4.099367 3.968955 3.416278 4.342816 16 H 3.340519 4.245359 3.495198 3.860469 4.928743 6 7 8 9 10 6 C 0.000000 7 H 1.084371 0.000000 8 C 1.500303 2.213187 0.000000 9 H 2.133302 2.812812 1.110914 0.000000 10 H 2.160562 2.405315 1.106088 1.770729 0.000000 11 C 2.898001 3.939227 2.594292 3.022958 3.515913 12 H 3.860894 4.929089 3.341619 3.497752 4.246209 13 H 3.414562 4.340750 3.323418 3.969145 4.097898 14 C 2.517761 3.409470 1.539970 2.179179 2.176533 15 H 2.942580 3.628489 2.163791 3.057073 2.379123 16 H 3.442271 4.303419 2.168151 2.391801 2.593103 11 12 13 14 15 11 C 0.000000 12 H 1.105769 0.000000 13 H 1.107658 1.766964 0.000000 14 C 1.540700 2.177597 2.166601 0.000000 15 H 2.166567 2.873936 2.250395 1.107654 0.000000 16 H 2.177592 2.284149 2.874934 1.105774 1.766952 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414555 0.092458 0.318468 2 1 0 -2.474713 0.124339 0.004672 3 1 0 -1.423195 0.105408 1.429264 4 6 0 -0.670659 1.300406 -0.169796 5 1 0 -1.267362 2.141089 -0.506019 6 6 0 0.666949 1.302219 -0.170064 7 1 0 1.261216 2.144531 -0.506541 8 6 0 1.414407 0.096434 0.318097 9 1 0 1.423769 0.109932 1.428890 10 1 0 2.474272 0.131126 0.003592 11 6 0 -0.768704 -1.215176 -0.175926 12 1 0 -1.139746 -2.054778 0.440613 13 1 0 -1.122819 -1.414800 -1.206294 14 6 0 0.771995 -1.213345 -0.175152 15 1 0 1.127576 -1.413613 -1.204886 16 1 0 1.144400 -2.051214 0.442932 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6093083 4.6009388 2.5804408 ********************************************************************** 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 -- -1.07442 -0.94759 -0.94532 -0.79662 -0.75869 Alpha occ. eigenvalues -- -0.62487 -0.61611 -0.59262 -0.51333 -0.49900 Alpha occ. eigenvalues -- -0.49565 -0.47168 -0.46972 -0.42004 -0.41655 Alpha occ. eigenvalues -- -0.39560 -0.34798 Alpha virt. eigenvalues -- 0.05456 0.14762 0.15683 0.17054 0.17149 Alpha virt. eigenvalues -- 0.18698 0.20181 0.21160 0.21381 0.22908 Alpha virt. eigenvalues -- 0.23239 0.23273 0.23831 0.24066 0.24076 Alpha virt. eigenvalues -- 0.24222 0.24733 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07442 -0.94759 -0.94532 -0.79662 -0.75869 1 1 C 1S 0.35648 -0.46427 0.01505 0.36651 0.07356 2 1PX 0.09270 0.02192 0.02393 -0.11414 -0.00773 3 1PY -0.00567 0.00871 0.18622 0.01398 0.27942 4 1PZ -0.03732 0.02472 -0.00125 0.08377 0.01312 5 2 H 1S 0.12781 -0.22537 -0.00181 0.21368 0.03994 6 3 H 1S 0.14654 -0.19396 0.00650 0.21342 0.04102 7 4 C 1S 0.35190 -0.19906 0.43309 -0.20256 0.28117 8 1PX 0.07209 0.15555 0.13516 -0.20362 -0.20600 9 1PY -0.09505 0.07862 0.05063 -0.16676 0.01348 10 1PZ 0.02966 -0.02938 0.00069 0.09579 0.01269 11 5 H 1S 0.10932 -0.10032 0.18324 -0.11818 0.20150 12 6 C 1S 0.35189 0.19855 0.43336 -0.20264 -0.28104 13 1PX -0.07183 0.15597 -0.13508 0.20405 -0.20610 14 1PY -0.09523 -0.07823 0.05017 -0.16619 -0.01391 15 1PZ 0.02970 0.02937 0.00078 0.09571 -0.01260 16 7 H 1S 0.10932 0.10011 0.18338 -0.11823 -0.20143 17 8 C 1S 0.35644 0.46433 0.01563 0.36642 -0.07367 18 1PX -0.09269 0.02198 -0.02442 0.11411 -0.00701 19 1PY -0.00594 -0.00888 0.18617 0.01426 -0.27949 20 1PZ -0.03725 -0.02466 -0.00132 0.08371 -0.01291 21 9 H 1S 0.14652 0.19403 0.00676 0.21339 -0.04102 22 10 H 1S 0.12780 0.22541 -0.00154 0.21361 -0.04003 23 11 C 1S 0.35637 -0.24353 -0.38395 -0.19729 -0.34950 24 1PX 0.04838 0.14723 -0.07134 -0.14570 0.18690 25 1PY 0.07682 -0.07731 0.06869 0.15966 0.06315 26 1PZ 0.02019 -0.02738 0.00582 0.09194 0.00568 27 12 H 1S 0.13563 -0.11417 -0.18874 -0.10179 -0.22127 28 13 H 1S 0.14210 -0.11436 -0.17208 -0.12809 -0.20121 29 14 C 1S 0.35634 0.24401 -0.38371 -0.19720 0.34952 30 1PX -0.04860 0.14696 0.07131 0.14528 0.18706 31 1PY 0.07670 0.07762 0.06895 0.16006 -0.06277 32 1PZ 0.02009 0.02737 0.00592 0.09191 -0.00539 33 15 H 1S 0.14206 0.11460 -0.17202 -0.12806 0.20122 34 16 H 1S 0.13564 0.11439 -0.18860 -0.10169 0.22130 6 7 8 9 10 O O O O O Eigenvalues -- -0.62487 -0.61611 -0.59262 -0.51333 -0.49900 1 1 C 1S -0.21251 -0.02370 -0.01972 -0.01648 -0.03689 2 1PX 0.12769 0.33707 -0.01048 0.03906 0.25681 3 1PY 0.06644 -0.00909 -0.06080 0.39733 0.00579 4 1PZ -0.22539 0.06026 0.30933 0.14677 0.37349 5 2 H 1S -0.13665 -0.23902 -0.06278 -0.05742 -0.28469 6 3 H 1S -0.24253 0.02445 0.20150 0.10251 0.25037 7 4 C 1S 0.26383 -0.02172 0.01176 0.01739 0.08308 8 1PX -0.17601 0.23129 0.07528 -0.27982 -0.03365 9 1PY 0.11906 -0.29480 0.19278 -0.08357 0.07524 10 1PZ -0.07926 0.13921 0.07332 0.21895 0.04495 11 5 H 1S 0.27140 -0.27264 0.06141 0.02875 0.09379 12 6 C 1S -0.26386 -0.02228 0.01116 0.01716 -0.08312 13 1PX -0.17493 -0.23080 -0.07618 0.28001 -0.03503 14 1PY -0.11938 -0.29571 0.19220 -0.08310 -0.07500 15 1PZ 0.07885 0.13949 0.07364 0.21880 -0.04508 16 7 H 1S -0.27097 -0.27324 0.06069 0.02841 -0.09425 17 8 C 1S 0.21262 -0.02319 -0.01917 -0.01637 0.03697 18 1PX 0.12871 -0.33670 0.01100 -0.03972 0.25711 19 1PY -0.06587 -0.01013 -0.06052 0.39725 -0.00621 20 1PZ 0.22439 0.06092 0.31025 0.14583 -0.37329 21 9 H 1S 0.24197 0.02496 0.20236 0.10202 -0.25008 22 10 H 1S 0.13732 -0.23867 -0.06259 -0.05695 0.28502 23 11 C 1S 0.18453 0.00191 0.00454 -0.00721 0.05835 24 1PX -0.07759 0.16866 0.01290 0.28550 -0.00083 25 1PY -0.10945 0.16964 -0.20894 -0.24005 -0.13739 26 1PZ -0.11257 0.10089 0.38338 -0.16272 0.22336 27 12 H 1S 0.11710 -0.08627 0.25490 -0.00666 0.20361 28 13 H 1S 0.18279 -0.12061 -0.21720 0.07188 -0.10554 29 14 C 1S -0.18455 0.00149 0.00399 -0.00733 -0.05846 30 1PX -0.07731 -0.16932 -0.01300 -0.28479 -0.00044 31 1PY 0.10959 0.16948 -0.20847 -0.24048 0.13734 32 1PZ 0.11109 0.10112 0.38388 -0.16324 -0.22347 33 15 H 1S -0.18192 -0.12124 -0.21764 0.07216 0.10551 34 16 H 1S -0.11751 -0.08632 0.25470 -0.00721 -0.20367 11 12 13 14 15 O O O O O Eigenvalues -- -0.49565 -0.47168 -0.46972 -0.42004 -0.41655 1 1 C 1S -0.01323 0.09721 0.00595 0.02361 0.00274 2 1PX -0.13207 0.43210 0.00111 0.02569 -0.32971 3 1PY 0.06199 0.00620 -0.17499 -0.34461 0.03093 4 1PZ 0.11093 -0.13578 0.31420 -0.17284 -0.03497 5 2 H 1S 0.06510 -0.24193 -0.06875 0.02444 0.27712 6 3 H 1S 0.07718 -0.05455 0.24642 -0.13166 -0.02943 7 4 C 1S 0.02858 0.03649 -0.06271 0.01253 -0.01291 8 1PX 0.34805 0.00380 0.09835 -0.00038 0.26337 9 1PY -0.10805 -0.27838 0.28667 0.15501 -0.01560 10 1PZ 0.15605 0.08458 0.05337 -0.12751 -0.08822 11 5 H 1S -0.23100 -0.17447 0.07897 0.14778 -0.12213 12 6 C 1S 0.02878 -0.03646 -0.06261 -0.01266 -0.01285 13 1PX -0.34762 0.00317 -0.09906 -0.00178 -0.26338 14 1PY -0.10885 0.27815 0.28683 -0.15493 -0.01511 15 1PZ 0.15625 -0.08453 0.05329 0.12701 -0.08899 16 7 H 1S -0.23078 0.17440 0.07935 -0.14858 -0.12103 17 8 C 1S -0.01331 -0.09728 0.00583 -0.02354 0.00288 18 1PX 0.13129 0.43217 -0.00049 0.02693 0.32944 19 1PY 0.06228 -0.00460 -0.17523 0.34468 0.02949 20 1PZ 0.11153 0.13555 0.31454 0.17258 -0.03593 21 9 H 1S 0.07766 0.05457 0.24654 0.13161 -0.02996 22 10 H 1S 0.06441 0.24185 -0.06893 -0.02270 0.27717 23 11 C 1S -0.07635 0.04093 0.02848 0.00116 0.01842 24 1PX -0.29962 0.00436 0.10498 -0.02712 0.44157 25 1PY -0.24723 0.27660 0.20734 0.24319 -0.03288 26 1PZ -0.19569 -0.04898 -0.25183 0.34977 0.02693 27 12 H 1S 0.09567 -0.16284 -0.24687 0.01618 -0.08119 28 13 H 1S 0.20157 0.01629 0.14528 -0.29582 -0.12330 29 14 C 1S -0.07624 -0.04102 0.02844 -0.00101 0.01844 30 1PX 0.30040 0.00533 -0.10518 -0.02942 -0.44135 31 1PY -0.24665 -0.27693 0.20683 -0.24345 -0.03249 32 1PZ -0.19514 0.04924 -0.25150 -0.34970 0.02917 33 15 H 1S 0.20168 -0.01608 0.14475 0.29521 -0.12547 34 16 H 1S 0.09561 0.16307 -0.24660 -0.01732 -0.08078 16 17 18 19 20 O O V V V Eigenvalues -- -0.39560 -0.34798 0.05456 0.14762 0.15683 1 1 C 1S -0.01464 -0.00831 -0.01451 -0.06331 0.08390 2 1PX 0.01030 -0.04318 -0.01589 -0.05931 0.19125 3 1PY -0.24034 -0.04447 0.01453 0.47978 -0.04882 4 1PZ 0.20885 -0.18215 -0.00403 0.04521 -0.08178 5 2 H 1S -0.07306 0.08339 0.03462 -0.01513 0.15990 6 3 H 1S 0.16779 -0.18435 -0.11201 -0.00155 0.01443 7 4 C 1S -0.01653 0.00418 0.00471 -0.08016 -0.05209 8 1PX 0.02358 0.01113 -0.00174 0.07883 0.13527 9 1PY 0.25939 0.22777 0.25093 0.19650 0.09416 10 1PZ -0.08386 0.59322 0.64118 -0.10663 0.01802 11 5 H 1S 0.18525 -0.01130 -0.00537 -0.13024 0.07467 12 6 C 1S 0.01651 0.00416 -0.00469 -0.08018 0.05229 13 1PX 0.02417 -0.01152 -0.00129 -0.07943 0.13566 14 1PY -0.25934 0.22777 -0.25098 0.19632 -0.09406 15 1PZ 0.08375 0.59320 -0.64116 -0.10658 -0.01802 16 7 H 1S -0.18532 -0.01128 0.00538 -0.13024 -0.07471 17 8 C 1S 0.01456 -0.00832 0.01449 -0.06330 -0.08429 18 1PX 0.00976 0.04326 -0.01583 0.05792 0.19164 19 1PY 0.24045 -0.04439 -0.01460 0.47990 0.04973 20 1PZ -0.20883 -0.18221 0.00407 0.04492 0.08213 21 9 H 1S -0.16769 -0.18440 0.11204 -0.00153 -0.01476 22 10 H 1S 0.07321 0.08347 -0.03465 -0.01501 -0.15991 23 11 C 1S 0.00981 0.05003 0.03815 0.11906 0.14096 24 1PX -0.01381 -0.00342 -0.05062 -0.10762 0.59154 25 1PY 0.24074 0.10042 0.07805 0.34693 -0.08101 26 1PZ -0.27837 0.05948 0.03010 0.12211 -0.02963 27 12 H 1S -0.28512 -0.01144 -0.01894 0.11503 0.07049 28 13 H 1S 0.19583 -0.04037 -0.00769 0.07900 0.05663 29 14 C 1S -0.00989 0.05002 -0.03813 0.11928 -0.14068 30 1PX -0.01316 0.00308 -0.05038 0.10604 0.59150 31 1PY -0.24074 0.10039 -0.07818 0.34730 0.08306 32 1PZ 0.27837 0.05949 -0.03005 0.12180 0.03031 33 15 H 1S -0.19545 -0.04047 0.00774 0.07925 -0.05656 34 16 H 1S 0.28526 -0.01129 0.01889 0.11492 -0.07036 21 22 23 24 25 V V V V V Eigenvalues -- 0.17054 0.17149 0.18698 0.20181 0.21160 1 1 C 1S 0.24779 -0.01594 0.17344 0.05483 0.03043 2 1PX 0.31415 0.01979 0.25466 0.20030 -0.20720 3 1PY 0.08709 0.48037 -0.00039 0.04218 0.00554 4 1PZ -0.27850 -0.00234 -0.22559 0.12309 -0.31948 5 2 H 1S 0.03544 0.02097 0.04005 0.19855 -0.32304 6 3 H 1S 0.12128 0.01626 0.11453 -0.18798 0.31372 7 4 C 1S -0.17022 -0.15862 -0.07380 -0.05228 -0.11731 8 1PX 0.12843 0.20197 0.29145 0.03369 -0.18286 9 1PY 0.31433 0.19947 0.14510 0.05154 0.09955 10 1PZ -0.09554 -0.13984 0.00379 -0.03638 0.03579 11 5 H 1S -0.08682 0.05475 0.13790 0.00777 -0.06871 12 6 C 1S -0.17009 0.15864 0.07393 -0.05219 0.11718 13 1PX -0.12896 0.20260 0.29194 -0.03371 -0.18268 14 1PY 0.31371 -0.19901 -0.14453 0.05125 -0.10029 15 1PZ -0.09552 0.13980 -0.00378 -0.03657 -0.03562 16 7 H 1S -0.08697 -0.05468 -0.13782 0.00770 0.06907 17 8 C 1S 0.24764 0.01590 -0.17359 0.05465 -0.03064 18 1PX -0.31419 0.02118 0.25507 -0.20044 -0.20710 19 1PY 0.08599 -0.48034 0.00095 0.04192 -0.00605 20 1PZ -0.27819 0.00268 0.22539 0.12419 0.31987 21 9 H 1S 0.12127 -0.01639 -0.11433 -0.18886 -0.31379 22 10 H 1S 0.03516 -0.02093 -0.04023 0.19912 0.32338 23 11 C 1S -0.09809 0.15207 -0.24529 -0.02943 0.03627 24 1PX 0.05729 -0.06180 -0.24253 0.00056 0.10924 25 1PY -0.18622 0.31337 -0.23942 -0.16230 0.06227 26 1PZ -0.13541 0.10189 -0.15252 0.33642 -0.16233 27 12 H 1S 0.04918 0.06282 0.02752 -0.31392 0.15357 28 13 H 1S -0.09954 0.00933 -0.09279 0.34256 -0.14617 29 14 C 1S -0.09832 -0.15201 0.24536 -0.02910 -0.03633 30 1PX -0.05597 -0.06096 -0.24326 -0.00052 0.10916 31 1PY -0.18649 -0.31369 0.23921 -0.16156 -0.06124 32 1PZ -0.13518 -0.10132 0.15144 0.33744 0.16135 33 15 H 1S -0.09957 -0.00914 0.09216 0.34311 0.14515 34 16 H 1S 0.04913 -0.06308 -0.02706 -0.31449 -0.15241 26 27 28 29 30 V V V V V Eigenvalues -- 0.21381 0.22908 0.23239 0.23273 0.23831 1 1 C 1S -0.05968 -0.23118 -0.20814 -0.09671 0.27125 2 1PX 0.24852 0.01816 0.00740 -0.01955 -0.14920 3 1PY 0.01133 -0.05747 0.02089 0.02149 0.12574 4 1PZ 0.23858 0.01973 -0.26483 -0.20590 0.03122 5 2 H 1S 0.34588 0.18205 0.05340 -0.00868 -0.27964 6 3 H 1S -0.21081 0.13355 0.35217 0.24790 -0.18410 7 4 C 1S -0.13024 0.39290 -0.16482 0.20605 -0.24361 8 1PX 0.08682 0.20402 0.12483 0.08752 0.22258 9 1PY -0.09340 0.00990 -0.15204 0.15376 -0.10028 10 1PZ 0.01972 -0.00660 0.08305 -0.03236 0.03347 11 5 H 1S 0.22093 -0.20391 0.29902 -0.22244 0.35013 12 6 C 1S -0.13059 -0.39290 -0.15778 -0.21153 -0.24348 13 1PX -0.08624 0.20404 -0.12744 0.08364 -0.22230 14 1PY -0.09335 -0.00947 -0.14779 -0.15841 -0.10060 15 1PZ 0.01983 0.00661 0.08217 0.03494 0.03344 16 7 H 1S 0.22085 0.20402 0.29192 0.23229 0.34981 17 8 C 1S -0.05952 0.23097 -0.21149 0.09029 0.27122 18 1PX -0.24802 0.01827 -0.00692 -0.01970 0.14885 19 1PY 0.01076 0.05738 0.02128 -0.02044 0.12632 20 1PZ 0.23782 -0.02029 -0.27111 0.19780 0.03092 21 9 H 1S -0.20996 -0.13292 0.35998 -0.23710 -0.18393 22 10 H 1S 0.34512 -0.18231 0.05329 0.01042 -0.27962 23 11 C 1S -0.08495 0.01239 -0.13025 0.06673 0.09814 24 1PX 0.02629 -0.01278 0.06029 -0.00812 -0.04529 25 1PY 0.12527 0.17363 0.07356 -0.15131 -0.06915 26 1PZ -0.17994 -0.21381 0.13740 0.31480 -0.00811 27 12 H 1S 0.26116 0.21137 0.06573 -0.31376 -0.09998 28 13 H 1S -0.08809 -0.18173 0.21136 0.19771 -0.07848 29 14 C 1S -0.08494 -0.01262 -0.12836 -0.07048 0.09860 30 1PX -0.02672 -0.01272 -0.06018 -0.00988 0.04553 31 1PY 0.12478 -0.17330 0.06927 0.15312 -0.06944 32 1PZ -0.18015 0.21410 0.14699 -0.31063 -0.00767 33 15 H 1S -0.08803 0.18196 0.21761 -0.19127 -0.07859 34 16 H 1S 0.26115 -0.21119 0.05624 0.31550 -0.10067 31 32 33 34 V V V V Eigenvalues -- 0.24066 0.24076 0.24222 0.24733 1 1 C 1S 0.05551 -0.21782 -0.07643 0.33555 2 1PX -0.25441 0.09323 -0.07628 -0.11362 3 1PY -0.03736 0.10073 0.04177 0.02306 4 1PZ -0.04039 -0.02394 0.00440 0.12179 5 2 H 1S -0.24270 0.19960 -0.00379 -0.24003 6 3 H 1S -0.00089 0.15590 0.05165 -0.29530 7 4 C 1S 0.15810 -0.03398 -0.01325 0.18139 8 1PX 0.37898 0.02124 0.12974 0.11758 9 1PY -0.22978 -0.04762 -0.17793 0.23137 10 1PZ 0.10192 0.00943 0.05950 -0.11386 11 5 H 1S 0.24677 0.06102 0.19766 -0.23401 12 6 C 1S -0.15821 -0.03347 0.01313 -0.18137 13 1PX 0.37826 -0.02253 0.12911 0.11827 14 1PY 0.23059 -0.04844 0.17817 -0.23101 15 1PZ -0.10200 0.00980 -0.05955 0.11379 16 7 H 1S -0.24652 0.06193 -0.19744 0.23396 17 8 C 1S -0.05652 -0.21760 0.07638 -0.33538 18 1PX -0.25489 -0.09258 -0.07611 -0.11358 19 1PY 0.03695 0.10047 -0.04179 -0.02340 20 1PZ 0.04024 -0.02424 -0.00427 -0.12157 21 9 H 1S 0.00177 0.15603 -0.05168 0.29508 22 10 H 1S 0.24355 0.19866 0.00379 0.23991 23 11 C 1S -0.10499 0.34474 0.38831 0.08213 24 1PX 0.07496 -0.21064 -0.03833 0.04321 25 1PY 0.08598 -0.10874 -0.14601 -0.10593 26 1PZ 0.10472 -0.04421 -0.09326 -0.09979 27 12 H 1S 0.08571 -0.30012 -0.29670 -0.04693 28 13 H 1S 0.18592 -0.30721 -0.35074 -0.12084 29 14 C 1S 0.10593 0.34494 -0.38774 -0.08191 30 1PX 0.07586 0.21077 -0.03844 0.04299 31 1PY -0.08612 -0.10840 0.14586 0.10601 32 1PZ -0.10469 -0.04344 0.09292 0.09967 33 15 H 1S -0.18678 -0.30694 0.35019 0.12064 34 16 H 1S -0.08644 -0.30048 0.29623 0.04670 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08170 2 1PX -0.04106 1.07147 3 1PY -0.00496 -0.00376 0.98621 4 1PZ 0.02506 0.04292 -0.00276 1.11541 5 2 H 1S 0.51147 -0.79769 0.02427 -0.27118 0.87131 6 3 H 1S 0.50144 0.02159 0.00077 0.84193 0.01886 7 4 C 1S 0.22991 0.24796 0.37819 -0.16568 -0.00724 8 1PX -0.20270 -0.11603 -0.31507 0.13446 -0.00195 9 1PY -0.35852 -0.32163 -0.41355 0.24965 0.00106 10 1PZ 0.13323 0.12510 0.23340 0.05274 -0.01394 11 5 H 1S -0.01888 -0.01352 -0.02384 0.01790 -0.01610 12 6 C 1S -0.00181 -0.01015 -0.00055 -0.00515 0.03709 13 1PX 0.00739 0.01828 0.02202 -0.00478 -0.04662 14 1PY 0.00462 -0.01265 0.00503 -0.02456 0.01245 15 1PZ -0.01142 -0.00675 -0.01795 -0.05536 0.03481 16 7 H 1S 0.04484 0.04386 0.06677 -0.02624 -0.01149 17 8 C 1S -0.02938 -0.02116 0.00262 0.01226 0.01015 18 1PX 0.02116 0.01069 0.00000 -0.01697 -0.00500 19 1PY 0.00268 0.00017 -0.05052 -0.00206 -0.00098 20 1PZ 0.01225 0.01696 -0.00198 -0.01505 -0.00292 21 9 H 1S 0.00348 0.00802 0.00101 0.00665 -0.00152 22 10 H 1S 0.01014 0.00500 -0.00096 -0.00292 0.00441 23 11 C 1S 0.19921 0.20458 -0.36099 -0.14456 -0.01077 24 1PX -0.15692 -0.05154 0.26685 0.10309 -0.00512 25 1PY 0.38509 0.31345 -0.51554 -0.23136 -0.01093 26 1PZ 0.14154 0.11314 -0.23055 -0.01725 -0.00140 27 12 H 1S -0.00896 -0.00883 0.00102 0.00197 0.00844 28 13 H 1S 0.00070 0.00157 0.00514 0.00736 -0.01528 29 14 C 1S -0.00054 -0.01077 -0.00221 -0.00863 0.03546 30 1PX 0.00424 0.02269 -0.02051 -0.00404 -0.05785 31 1PY -0.00697 0.00529 0.00904 -0.00309 0.00784 32 1PZ -0.00336 0.00220 0.00411 -0.00142 0.00439 33 15 H 1S 0.01982 0.01599 -0.03129 -0.00803 -0.00590 34 16 H 1S 0.01890 0.01657 -0.03106 -0.01248 -0.00552 6 7 8 9 10 6 3 H 1S 0.85915 7 4 C 1S 0.00336 1.11046 8 1PX 0.00172 -0.04360 1.00399 9 1PY 0.01643 0.04572 -0.03272 1.02289 10 1PZ 0.03730 -0.01435 0.01151 -0.00457 1.01884 11 5 H 1S 0.02896 0.57467 -0.43817 0.61812 -0.24758 12 6 C 1S 0.00114 0.32316 0.50975 -0.00743 0.00495 13 1PX -0.00488 -0.50973 -0.60682 -0.00461 0.00270 14 1PY -0.03779 -0.00881 0.00240 0.24333 0.28808 15 1PZ -0.10152 0.00518 -0.00292 0.28803 0.86017 16 7 H 1S 0.00243 -0.01880 -0.02016 0.00328 -0.00426 17 8 C 1S 0.00348 -0.00181 -0.00741 0.00460 -0.01142 18 1PX -0.00802 0.01015 0.01832 0.01267 0.00677 19 1PY 0.00100 -0.00053 -0.02199 0.00501 -0.01793 20 1PZ 0.00667 -0.00515 0.00482 -0.02456 -0.05538 21 9 H 1S 0.02293 0.00114 0.00496 -0.03778 -0.10156 22 10 H 1S -0.00153 0.03709 0.04660 0.01258 0.03482 23 11 C 1S 0.00244 0.00013 -0.00307 0.00372 0.00259 24 1PX 0.00127 -0.00203 0.00738 -0.00882 0.00275 25 1PY 0.00140 -0.00616 0.01056 0.00682 -0.02783 26 1PZ -0.00916 0.00738 -0.00777 -0.00027 -0.00139 27 12 H 1S -0.01780 0.03575 -0.02677 -0.04320 0.01997 28 13 H 1S 0.05908 0.00023 0.00012 0.00388 0.01048 29 14 C 1S -0.00614 -0.02027 -0.00325 0.02849 0.02945 30 1PX -0.00547 0.01354 -0.01644 -0.00887 0.03428 31 1PY -0.01069 -0.01404 -0.01087 0.02864 0.06099 32 1PZ -0.00307 -0.00569 -0.00519 0.01154 0.02083 33 15 H 1S 0.00223 0.00355 -0.00109 -0.00624 -0.00642 34 16 H 1S 0.00428 0.00627 0.00188 -0.00819 -0.01381 11 12 13 14 15 11 5 H 1S 0.86556 12 6 C 1S -0.01880 1.11046 13 1PX 0.02015 0.04347 1.00381 14 1PY 0.00333 0.04583 0.03268 1.02307 15 1PZ -0.00428 -0.01439 -0.01149 -0.00460 1.01883 16 7 H 1S -0.01336 0.57466 0.43638 0.61931 -0.24776 17 8 C 1S 0.04484 0.22992 0.20374 -0.35796 0.13319 18 1PX -0.04406 -0.24911 -0.11792 0.32259 -0.12573 19 1PY 0.06664 0.37744 0.31592 -0.41166 0.23294 20 1PZ -0.02624 -0.16567 -0.13516 0.24927 0.05278 21 9 H 1S 0.00243 0.00337 -0.00175 0.01643 0.03732 22 10 H 1S -0.01149 -0.00723 0.00195 0.00105 -0.01395 23 11 C 1S 0.02591 -0.02029 0.00317 0.02853 0.02947 24 1PX -0.01901 -0.01353 -0.01654 0.00877 -0.03448 25 1PY 0.04533 -0.01406 0.01076 0.02868 0.06091 26 1PZ 0.01616 -0.00572 0.00517 0.01159 0.02085 27 12 H 1S -0.00913 0.00629 -0.00186 -0.00822 -0.01384 28 13 H 1S 0.00307 0.00354 0.00111 -0.00623 -0.00640 29 14 C 1S 0.00834 0.00014 0.00307 0.00374 0.00259 30 1PX -0.00372 0.00205 0.00738 0.00883 -0.00269 31 1PY 0.00451 -0.00616 -0.01056 0.00685 -0.02781 32 1PZ 0.00274 0.00737 0.00777 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1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.03154 32 1PZ 0.00000 1.12821 33 15 H 1S 0.00000 0.00000 0.87183 34 16 H 1S 0.00000 0.00000 0.00000 0.87779 Gross orbital populations: 1 1 1 C 1S 1.08170 2 1PX 1.07147 3 1PY 0.98621 4 1PZ 1.11541 5 2 H 1S 0.87131 6 3 H 1S 0.85915 7 4 C 1S 1.11046 8 1PX 1.00399 9 1PY 1.02289 10 1PZ 1.01884 11 5 H 1S 0.86556 12 6 C 1S 1.11046 13 1PX 1.00381 14 1PY 1.02307 15 1PZ 1.01883 16 7 H 1S 0.86557 17 8 C 1S 1.08170 18 1PX 1.07141 19 1PY 0.98622 20 1PZ 1.11546 21 9 H 1S 0.85915 22 10 H 1S 0.87130 23 11 C 1S 1.08718 24 1PX 0.99630 25 1PY 1.03176 26 1PZ 1.12816 27 12 H 1S 0.87780 28 13 H 1S 0.87181 29 14 C 1S 1.08718 30 1PX 0.99647 31 1PY 1.03154 32 1PZ 1.12821 33 15 H 1S 0.87183 34 16 H 1S 0.87779 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.254790 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.871307 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.859145 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156187 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865563 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156168 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865566 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.254792 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859154 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871304 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243394 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877795 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.871811 0.000000 0.000000 0.000000 14 C 0.000000 4.243403 0.000000 0.000000 15 H 0.000000 0.000000 0.871829 0.000000 16 H 0.000000 0.000000 0.000000 0.877792 Mulliken charges: 1 1 C -0.254790 2 H 0.128693 3 H 0.140855 4 C -0.156187 5 H 0.134437 6 C -0.156168 7 H 0.134434 8 C -0.254792 9 H 0.140846 10 H 0.128696 11 C -0.243394 12 H 0.122205 13 H 0.128189 14 C -0.243403 15 H 0.128171 16 H 0.122208 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014758 4 C -0.021750 6 C -0.021734 8 C 0.014750 11 C 0.007000 14 C 0.006976 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0009 Y= -0.4674 Z= 0.2186 Tot= 0.5160 N-N= 1.464673567758D+02 E-N=-2.510022072335D+02 KE=-2.116446025965D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074422 -1.101762 2 O -0.947594 -0.976022 3 O -0.945316 -0.963985 4 O -0.796625 -0.808127 5 O -0.758694 -0.774660 6 O -0.624868 -0.660269 7 O -0.616112 -0.612703 8 O -0.592624 -0.598288 9 O -0.513332 -0.470866 10 O -0.499004 -0.526543 11 O -0.495647 -0.489366 12 O -0.471677 -0.475177 13 O -0.469718 -0.482285 14 O -0.420037 -0.428996 15 O -0.416549 -0.418336 16 O -0.395601 -0.424621 17 O -0.347984 -0.370224 18 V 0.054564 -0.251920 19 V 0.147619 -0.186533 20 V 0.156833 -0.183988 21 V 0.170538 -0.193608 22 V 0.171492 -0.167380 23 V 0.186977 -0.185639 24 V 0.201812 -0.242798 25 V 0.211602 -0.222584 26 V 0.213812 -0.234897 27 V 0.229084 -0.222811 28 V 0.232394 -0.227687 29 V 0.232734 -0.215913 30 V 0.238311 -0.227115 31 V 0.240657 -0.175026 32 V 0.240760 -0.235223 33 V 0.242216 -0.233290 34 V 0.247332 -0.211122 Total kinetic energy from orbitals=-2.116446025965D+01 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RPM6|ZDO|C6H10|FHT14|12-Feb-2018|0 ||# opt=calcfc pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||buta+eth_opt_opt+freq2_irc_finaloptMO||0,1|C,-1.0534313967,1. 9409431655,-0.0088240089|H,-1.0389402585,3.0010138758,-0.3241965096|H, -0.9670059122,1.9494647249,1.0986811386|C,0.1171553379,1.1931656326,-0 .5758121311|H,0.9356877508,1.7871606417,-0.9669946274|C,0.1146102518,- 0.1444414452,-0.5760046366|H,0.9308898615,-0.7414146909,-0.9673746005| C,-1.0586599415,-0.8880161699,-0.0090444672|H,-0.9717466068,-0.8974984 612,1.0984239733|H,-1.0482841061,-1.9479666343,-0.3250011364|C,-2.3929 907514,1.2993720698,-0.4155450025|H,-3.1887652347,1.6730939677,0.25512 65076|H,-2.6591844432,1.6542037855,-1.4305041292|C,-2.3961078023,-0.24 13244763,-0.4146689632|H,-2.6652027847,-0.596182881,-1.4288489572|H,-3 .1924600839,-0.6110512647,0.2575375502||Version=EM64W-G09RevD.01|State =1-A|HF=-0.0017803|RMSD=8.517e-009|RMSF=5.839e-007|Dipole=-0.1777897,0 .0002202,0.0979898|PG=C01 [X(C6H10)]||@ WHERE THERE IS MUCH DESIRE TO LEARN, THERE OF NECESSITY WILL BE MUCH ARGUING, MUCH WRITING, MANY OPINIONS; FOR OPINION IN GOOD MEN IS BUT KNOWLEDGE IN THE MAKING. -- JOHN MILTON. Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 12 10:34:08 2018.