Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4996. 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 15-Dec-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\MO Attempt.chk Default route: MaxDisk=10GB --------------------------------------------------------- # opt=(calcfc,ts) ram1 geom=connectivity pop=full gfprint --------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=700000,71=2,116=1,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,116=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.45789 0.68817 -0.25177 C -1.45417 -0.69474 -0.25243 H -2.00389 1.23636 0.53044 H -1.30408 1.23899 -1.191 H -1.29709 -1.24375 -1.19217 H -1.99779 -1.24654 0.5289 C 0.38029 1.41503 0.51219 C 1.25343 0.7016 -0.28669 H 0.26597 2.49865 0.36995 H 0.08697 1.04744 1.50744 H 1.84008 1.22691 -1.05737 C 1.25691 -0.69588 -0.28649 C 0.38702 -1.41334 0.5123 H 1.84644 -1.21851 -1.05679 H 0.27833 -2.49762 0.37058 H 0.09152 -1.04691 1.50733 Add virtual bond connecting atoms C7 and C1 Dist= 4.00D+00. Add virtual bond connecting atoms C13 and C2 Dist= 4.00D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3829 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1002 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0996 calculate D2E/DX2 analytically ! ! R4 R(1,7) 2.1192 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0996 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.1002 calculate D2E/DX2 analytically ! ! R7 R(2,13) 2.1192 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.3819 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0989 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.1008 calculate D2E/DX2 analytically ! ! R11 R(8,11) 1.1018 calculate D2E/DX2 analytically ! ! R12 R(8,12) 1.3975 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.3819 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.1018 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.0989 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.1008 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.9953 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0085 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 109.9276 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 115.2818 calculate D2E/DX2 analytically ! ! A5 A(3,1,7) 90.1874 calculate D2E/DX2 analytically ! ! A6 A(4,1,7) 90.8465 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 120.0033 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 119.9911 calculate D2E/DX2 analytically ! ! A9 A(1,2,13) 109.9528 calculate D2E/DX2 analytically ! ! A10 A(5,2,6) 115.2825 calculate D2E/DX2 analytically ! ! A11 A(5,2,13) 90.8589 calculate D2E/DX2 analytically ! ! A12 A(6,2,13) 90.1693 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 99.357 calculate D2E/DX2 analytically ! ! A14 A(1,7,9) 101.615 calculate D2E/DX2 analytically ! ! A15 A(1,7,10) 88.8697 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 120.0005 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 121.2426 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 114.7471 calculate D2E/DX2 analytically ! ! A19 A(7,8,11) 119.6457 calculate D2E/DX2 analytically ! ! A20 A(7,8,12) 121.1828 calculate D2E/DX2 analytically ! ! A21 A(11,8,12) 118.3938 calculate D2E/DX2 analytically ! ! A22 A(8,12,13) 121.1788 calculate D2E/DX2 analytically ! ! A23 A(8,12,14) 118.3957 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 119.6477 calculate D2E/DX2 analytically ! ! A25 A(2,13,12) 99.3389 calculate D2E/DX2 analytically ! ! A26 A(2,13,15) 101.6601 calculate D2E/DX2 analytically ! ! A27 A(2,13,16) 88.8591 calculate D2E/DX2 analytically ! ! A28 A(12,13,15) 120.0009 calculate D2E/DX2 analytically ! ! A29 A(12,13,16) 121.2445 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 114.7387 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 154.5515 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 0.0406 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,13) -102.2667 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,5) 0.0185 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,6) -154.4924 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,13) 103.2003 calculate D2E/DX2 analytically ! ! D7 D(7,1,2,5) -103.1332 calculate D2E/DX2 analytically ! ! D8 D(7,1,2,6) 102.3558 calculate D2E/DX2 analytically ! ! D9 D(7,1,2,13) 0.0486 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,8) 51.7982 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,9) 175.2486 calculate D2E/DX2 analytically ! ! D12 D(2,1,7,10) -69.7025 calculate D2E/DX2 analytically ! ! D13 D(3,1,7,8) 174.0038 calculate D2E/DX2 analytically ! ! D14 D(3,1,7,9) -62.5459 calculate D2E/DX2 analytically ! ! D15 D(3,1,7,10) 52.5031 calculate D2E/DX2 analytically ! ! D16 D(4,1,7,8) -70.7083 calculate D2E/DX2 analytically ! ! D17 D(4,1,7,9) 52.742 calculate D2E/DX2 analytically ! ! D18 D(4,1,7,10) 167.791 calculate D2E/DX2 analytically ! ! D19 D(1,2,13,12) -51.877 calculate D2E/DX2 analytically ! ! D20 D(1,2,13,15) -175.3363 calculate D2E/DX2 analytically ! ! D21 D(1,2,13,16) 69.6223 calculate D2E/DX2 analytically ! ! D22 D(5,2,13,12) 70.6355 calculate D2E/DX2 analytically ! ! D23 D(5,2,13,15) -52.8238 calculate D2E/DX2 analytically ! ! D24 D(5,2,13,16) -167.8652 calculate D2E/DX2 analytically ! ! D25 D(6,2,13,12) -174.076 calculate D2E/DX2 analytically ! ! D26 D(6,2,13,15) 62.4647 calculate D2E/DX2 analytically ! ! D27 D(6,2,13,16) -52.5767 calculate D2E/DX2 analytically ! ! D28 D(1,7,8,11) 109.9638 calculate D2E/DX2 analytically ! ! D29 D(1,7,8,12) -59.7729 calculate D2E/DX2 analytically ! ! D30 D(9,7,8,11) 0.6492 calculate D2E/DX2 analytically ! ! D31 D(9,7,8,12) -169.0875 calculate D2E/DX2 analytically ! ! D32 D(10,7,8,11) -155.6444 calculate D2E/DX2 analytically ! ! D33 D(10,7,8,12) 34.6189 calculate D2E/DX2 analytically ! ! D34 D(7,8,12,13) 0.0208 calculate D2E/DX2 analytically ! ! D35 D(7,8,12,14) 169.8822 calculate D2E/DX2 analytically ! ! D36 D(11,8,12,13) -169.8408 calculate D2E/DX2 analytically ! ! D37 D(11,8,12,14) 0.0206 calculate D2E/DX2 analytically ! ! D38 D(8,12,13,2) 59.7488 calculate D2E/DX2 analytically ! ! D39 D(8,12,13,15) 169.1061 calculate D2E/DX2 analytically ! ! D40 D(8,12,13,16) -34.6197 calculate D2E/DX2 analytically ! ! D41 D(14,12,13,2) -109.9876 calculate D2E/DX2 analytically ! ! D42 D(14,12,13,15) -0.6303 calculate D2E/DX2 analytically ! ! D43 D(14,12,13,16) 155.6439 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.457886 0.688166 -0.251767 2 6 0 -1.454166 -0.694744 -0.252428 3 1 0 -2.003892 1.236356 0.530437 4 1 0 -1.304078 1.238994 -1.190995 5 1 0 -1.297089 -1.243746 -1.192173 6 1 0 -1.997791 -1.246543 0.528900 7 6 0 0.380287 1.415027 0.512187 8 6 0 1.253427 0.701599 -0.286688 9 1 0 0.265973 2.498653 0.369945 10 1 0 0.086973 1.047444 1.507439 11 1 0 1.840075 1.226911 -1.057366 12 6 0 1.256911 -0.695880 -0.286489 13 6 0 0.387018 -1.413339 0.512300 14 1 0 1.846436 -1.218509 -1.056791 15 1 0 0.278327 -2.497618 0.370584 16 1 0 0.091520 -1.046914 1.507334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382915 0.000000 3 H 1.100217 2.155046 0.000000 4 H 1.099644 2.154711 1.858245 0.000000 5 H 2.154647 1.099635 3.101268 2.482750 0.000000 6 H 2.155003 1.100220 2.482907 3.101157 1.858248 7 C 2.119159 2.898446 2.390934 2.401854 3.575963 8 C 2.711571 3.046639 3.400557 2.765393 3.333077 9 H 2.576059 3.680219 2.602199 2.547221 4.346140 10 H 2.368644 2.916755 2.315586 3.041917 3.801722 11 H 3.437410 3.897783 4.159001 3.147015 3.995512 12 C 3.047444 2.711291 3.877337 3.334747 2.764659 13 C 2.898930 2.119233 3.568987 3.577135 2.402126 14 H 3.898977 3.437340 4.834324 3.997884 3.146540 15 H 3.681165 2.576826 4.379114 4.347966 2.548792 16 H 2.916436 2.368530 3.249370 3.801848 3.042091 6 7 8 9 10 6 H 0.000000 7 C 3.569242 0.000000 8 C 3.876966 1.381866 0.000000 9 H 4.379086 1.098884 2.153053 0.000000 10 H 3.250563 1.100762 2.167744 1.852550 0.000000 11 H 4.833574 2.151712 1.101841 2.476357 3.111881 12 C 3.400173 2.421215 1.397483 3.408505 2.761542 13 C 2.390693 2.828374 2.421159 3.916453 2.671289 14 H 4.158520 3.398058 2.152100 4.283776 3.847796 15 H 2.602108 3.916534 3.408492 4.996287 3.727804 16 H 2.315687 2.671116 2.761493 3.727618 2.094363 11 12 13 14 15 11 H 0.000000 12 C 2.152082 0.000000 13 C 3.397962 1.381856 0.000000 14 H 2.445429 1.101838 2.151722 0.000000 15 H 4.283715 2.153052 1.098890 2.476386 0.000000 16 H 3.847780 2.167755 1.100763 3.111899 1.852469 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 -1.457887 0.688165 -0.251767 2 6 0 -1.454166 -0.694745 -0.252428 3 1 0 -2.003893 1.236355 0.530437 4 1 0 -1.304079 1.238993 -1.190995 5 1 0 -1.297088 -1.243747 -1.192173 6 1 0 -1.997790 -1.246544 0.528900 7 6 0 0.380286 1.415027 0.512187 8 6 0 1.253427 0.701600 -0.286688 9 1 0 0.265971 2.498653 0.369945 10 1 0 0.086972 1.047444 1.507439 11 1 0 1.840074 1.226912 -1.057366 12 6 0 1.256912 -0.695879 -0.286489 13 6 0 0.387019 -1.413339 0.512300 14 1 0 1.846437 -1.218508 -1.056791 15 1 0 0.278329 -2.497618 0.370584 16 1 0 0.091521 -1.046914 1.507334 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3767344 3.8582111 2.4541185 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.755006273430 1.300443606860 -0.475770882238 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.747974901106 -1.312877744261 -0.477019991212 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 -3.786808786652 2.336372023027 1.002380571193 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H4 Shell 4 S 6 bf 10 - 10 -2.464351891242 2.341357925738 -2.250654710857 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -2.451141738778 -2.350341084428 -2.252880808242 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 -3.775276710811 -2.355627435719 0.999476062127 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 13 - 16 0.718636709705 2.674014061832 0.967893069268 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 2.368633138489 1.325831436406 -0.541762008525 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 0.502613290885 4.721770451960 0.699094625777 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 0.164353963893 1.979382466563 2.848646914755 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 23 - 23 3.477236666084 2.318527982385 -1.998132478548 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 24 - 27 2.375218533311 -1.315021353913 -0.541385953024 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C13 Shell 13 SP 6 bf 28 - 31 0.731359710487 -2.670823489728 0.968106608321 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 32 - 32 3.489260027598 -2.302646430327 -1.997045886022 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 0.525964715999 -4.719814127599 0.700302160775 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 0.172948958286 -1.978380874779 2.848448493511 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-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 142.2001972947 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(RAM1) = 0.111654691624 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 1.0052 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=1.70D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.43D-03 Max=4.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=7.03D-04 Max=7.14D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.35D-04 Max=1.14D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.36D-05 Max=1.77D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.05D-06 Max=2.72D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.21D-07 Max=5.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.04D-07 Max=1.29D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.86D-08 Max=1.66D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=1.24D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36477 -1.17081 -1.10551 -0.89140 -0.80927 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58401 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49730 -0.46891 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03377 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18786 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20522 0.20546 0.20735 Alpha virt. eigenvalues -- 0.21908 0.22257 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.36477 -1.17081 -1.10551 -0.89140 -0.80927 1 1 C 1S 0.26393 0.54672 0.11341 -0.10600 0.45351 2 1PX 0.04418 -0.03298 0.03636 0.05944 -0.03043 3 1PY -0.05558 -0.14910 0.06634 0.07608 0.25389 4 1PZ 0.01062 -0.00404 0.01187 0.05242 -0.00261 5 2 C 1S 0.26396 0.54664 -0.11372 -0.10618 -0.45347 6 1PX 0.04389 -0.03382 -0.03663 0.05981 0.02907 7 1PY 0.05578 0.14898 0.06609 -0.07571 0.25403 8 1PZ 0.01069 -0.00391 -0.01185 0.05239 0.00286 9 3 H 1S 0.08755 0.18741 0.06093 -0.01105 0.27847 10 4 H 1S 0.09483 0.17775 0.06479 -0.04141 0.26528 11 5 H 1S 0.09485 0.17770 -0.06487 -0.04156 -0.26524 12 6 H 1S 0.08756 0.18738 -0.06107 -0.01115 -0.27846 13 7 C 1S 0.35489 -0.07815 0.49876 0.41036 -0.02477 14 1PX 0.04373 -0.10229 0.05764 -0.04654 -0.15583 15 1PY -0.08978 0.02703 -0.00583 0.07448 0.02156 16 1PZ -0.06100 0.02352 -0.06030 0.09372 0.03699 17 8 C 1S 0.45892 -0.28286 0.30682 -0.28530 -0.17815 18 1PX -0.07589 -0.01330 -0.08190 -0.13984 -0.01422 19 1PY -0.06909 0.05870 0.18662 0.21614 -0.10344 20 1PZ 0.05340 -0.01550 0.06733 0.15868 -0.01351 21 9 H 1S 0.10330 -0.01350 0.19637 0.20634 0.01480 22 10 H 1S 0.13139 -0.00516 0.15781 0.22104 0.03188 23 11 H 1S 0.13021 -0.09534 0.11826 -0.16015 -0.10117 24 12 C 1S 0.45892 -0.28301 -0.30667 -0.28524 0.17830 25 1PX -0.07624 -0.01295 0.08103 -0.13880 0.01488 26 1PY 0.06873 -0.05867 0.18702 -0.21682 -0.10329 27 1PZ 0.05337 -0.01551 -0.06734 0.15873 0.01346 28 13 C 1S 0.35489 -0.07843 -0.49870 0.41041 0.02462 29 1PX 0.04332 -0.10217 -0.05758 -0.04614 0.15576 30 1PY 0.08999 -0.02751 -0.00609 -0.07469 0.02226 31 1PZ -0.06100 0.02355 0.06027 0.09373 -0.03697 32 14 H 1S 0.13021 -0.09540 -0.11821 -0.16012 0.10129 33 15 H 1S 0.10329 -0.01363 -0.19635 0.20637 -0.01480 34 16 H 1S 0.13140 -0.00523 -0.15780 0.22106 -0.03196 6 7 8 9 10 O O O O O Eigenvalues -- -0.68408 -0.61838 -0.58401 -0.53128 -0.51040 1 1 C 1S 0.14458 0.00971 -0.00279 -0.01549 0.01363 2 1PX -0.03284 -0.01316 -0.18921 0.11655 0.11736 3 1PY 0.07657 0.09272 0.04844 0.19421 -0.54293 4 1PZ -0.04393 -0.12877 0.39720 -0.23780 -0.04108 5 2 C 1S -0.14457 0.00977 -0.00273 -0.01546 0.01360 6 1PX 0.03232 -0.01272 -0.18908 0.11761 0.11444 7 1PY 0.07676 -0.09270 -0.04987 -0.19335 0.54358 8 1PZ 0.04415 -0.12880 0.39710 -0.23794 -0.04059 9 3 H 1S 0.07149 -0.01977 0.28830 -0.09191 -0.27853 10 4 H 1S 0.11431 0.11991 -0.24039 0.23081 -0.17363 11 5 H 1S -0.11441 0.11989 -0.24036 0.23080 -0.17355 12 6 H 1S -0.07140 -0.01963 0.28834 -0.09186 -0.27856 13 7 C 1S -0.25533 0.04417 -0.00169 0.00676 0.02784 14 1PX 0.14254 0.01622 -0.09341 -0.23185 -0.00166 15 1PY -0.11844 0.32587 0.10562 0.06152 0.04841 16 1PZ -0.23367 -0.15532 0.18246 0.27599 0.15072 17 8 C 1S 0.31561 0.00667 0.01775 -0.02415 -0.01780 18 1PX 0.05862 0.13623 0.22158 0.16084 0.15045 19 1PY 0.16475 0.29759 -0.06206 -0.30038 0.04781 20 1PZ -0.10202 -0.24485 -0.12923 -0.14896 -0.06580 21 9 H 1S -0.18523 0.25475 0.06524 0.04915 0.02942 22 10 H 1S -0.23660 -0.16220 0.13235 0.23357 0.11671 23 11 H 1S 0.25888 0.26267 0.13505 0.02466 0.10867 24 12 C 1S -0.31557 0.00665 0.01779 -0.02416 -0.01783 25 1PX -0.05943 0.13773 0.22134 0.15930 0.15109 26 1PY 0.16454 -0.29696 0.06310 0.30115 -0.04715 27 1PZ 0.10192 -0.24472 -0.12934 -0.14891 -0.06616 28 13 C 1S 0.25530 0.04419 -0.00181 0.00683 0.02774 29 1PX -0.14203 0.01787 -0.09305 -0.23160 -0.00155 30 1PY -0.11909 -0.32580 -0.10611 -0.06239 -0.04928 31 1PZ 0.23369 -0.15517 0.18230 0.27602 0.15068 32 14 H 1S -0.25886 0.26264 0.13517 0.02456 0.10908 33 15 H 1S 0.18524 0.25473 0.06529 0.04902 0.03016 34 16 H 1S 0.23660 -0.16215 0.13221 0.23369 0.11644 11 12 13 14 15 O O O O O Eigenvalues -- -0.49730 -0.46891 -0.45568 -0.43861 -0.42476 1 1 C 1S -0.02215 0.00919 0.00016 0.00238 0.00015 2 1PX 0.00051 -0.30214 -0.11060 -0.15772 0.14423 3 1PY -0.00108 0.03913 -0.00147 -0.11524 0.00029 4 1PZ -0.04168 -0.19542 0.24076 -0.04268 -0.35204 5 2 C 1S 0.02214 0.00922 -0.00011 0.00241 -0.00018 6 1PX 0.00011 -0.30219 0.11034 -0.15848 -0.14407 7 1PY 0.00004 -0.04055 -0.00078 0.11442 -0.00087 8 1PZ 0.04219 -0.19474 -0.24110 -0.04232 0.35211 9 3 H 1S -0.03468 0.02781 0.21535 -0.01081 -0.30973 10 4 H 1S 0.02760 0.11253 -0.20483 -0.03878 0.30806 11 5 H 1S -0.02831 0.11185 0.20511 -0.03903 -0.30812 12 6 H 1S 0.03421 0.02856 -0.21533 -0.01048 0.30967 13 7 C 1S -0.03827 -0.01075 -0.04793 0.00886 -0.01057 14 1PX -0.08529 0.30770 -0.10598 0.06990 -0.09066 15 1PY 0.45952 -0.03084 -0.00042 0.31733 -0.04476 16 1PZ -0.11624 0.21544 0.29819 -0.04819 0.22251 17 8 C 1S -0.05076 0.02380 0.06509 0.03595 0.01769 18 1PX 0.13917 0.28729 0.24271 0.03563 0.13569 19 1PY 0.01501 0.16888 0.01822 -0.35550 -0.00919 20 1PZ -0.20214 0.28772 -0.19369 0.19328 -0.12393 21 9 H 1S 0.37416 -0.08469 -0.05720 0.30258 -0.06804 22 10 H 1S -0.19268 0.09739 0.23040 -0.18299 0.19743 23 11 H 1S 0.14984 0.04495 0.28658 -0.24185 0.16456 24 12 C 1S 0.05069 0.02402 -0.06512 0.03583 -0.01776 25 1PX -0.13947 0.28828 -0.24223 0.03314 -0.13605 26 1PY 0.01442 -0.16738 0.01606 0.35572 -0.01040 27 1PZ 0.20155 0.28780 0.19386 0.19381 0.12324 28 13 C 1S 0.03833 -0.01078 0.04791 0.00894 0.01058 29 1PX 0.08256 0.30737 0.10674 0.07192 0.09057 30 1PY 0.45990 0.03315 0.00049 -0.31703 -0.04368 31 1PZ 0.11604 0.21625 -0.29751 -0.04896 -0.22249 32 14 H 1S -0.14965 0.04525 -0.28603 -0.24266 -0.16411 33 15 H 1S -0.37404 -0.08536 0.05656 0.30275 0.06741 34 16 H 1S 0.19274 0.09809 -0.22985 -0.18376 -0.19706 16 17 18 19 20 O O V V V Eigenvalues -- -0.32499 -0.32394 0.02316 0.03377 0.10687 1 1 C 1S 0.06606 -0.01844 0.03257 -0.09666 -0.07853 2 1PX 0.47270 0.22965 0.23615 -0.46123 -0.35317 3 1PY 0.10917 -0.01524 0.03488 -0.06808 -0.04686 4 1PZ 0.18212 0.10874 0.09784 -0.18775 -0.14465 5 2 C 1S 0.06635 0.01765 0.03268 0.09670 0.07856 6 1PX 0.47051 -0.23485 0.23645 0.46144 0.35322 7 1PY -0.10703 -0.01529 -0.03367 -0.06586 -0.04518 8 1PZ 0.18109 -0.11082 0.09800 0.18792 0.14491 9 3 H 1S 0.00078 -0.06690 0.06453 0.07369 0.01092 10 4 H 1S 0.01786 -0.09144 0.05612 0.05792 0.01803 11 5 H 1S 0.01873 0.09120 0.05597 -0.05783 -0.01790 12 6 H 1S 0.00167 0.06707 0.06460 -0.07385 -0.01113 13 7 C 1S -0.03628 0.05486 -0.08903 0.00681 0.04338 14 1PX 0.00593 -0.46660 0.48285 0.02841 -0.35811 15 1PY 0.02444 -0.16271 0.15457 -0.00209 -0.12688 16 1PZ -0.04760 -0.25098 0.27131 -0.01026 -0.15406 17 8 C 1S 0.00633 -0.00400 0.00907 -0.01858 0.06633 18 1PX 0.34797 -0.19668 -0.21307 -0.35790 0.29221 19 1PY 0.02703 -0.04222 -0.03450 -0.00894 -0.02377 20 1PZ 0.29604 -0.25273 -0.19092 -0.29731 0.28569 21 9 H 1S 0.00861 -0.05620 0.01638 0.00354 0.04583 22 10 H 1S -0.11321 0.00009 0.02858 0.10593 -0.03946 23 11 H 1S -0.00272 0.06714 -0.04744 0.01029 -0.00233 24 12 C 1S 0.00634 0.00395 0.00909 0.01855 -0.06636 25 1PX 0.35011 0.19288 -0.21314 0.35791 -0.29193 26 1PY -0.02566 -0.04093 0.03340 -0.00707 -0.02531 27 1PZ 0.29898 0.24946 -0.19096 0.29750 -0.28581 28 13 C 1S -0.03685 -0.05452 -0.08911 -0.00683 -0.04340 29 1PX 0.01135 0.46723 0.48350 -0.02856 0.35869 30 1PY -0.02626 -0.15998 -0.15204 -0.00221 -0.12490 31 1PZ -0.04486 0.25175 0.27159 0.01022 0.15418 32 14 H 1S -0.00357 -0.06705 -0.04739 -0.01018 0.00228 33 15 H 1S 0.00932 0.05609 0.01649 -0.00344 -0.04568 34 16 H 1S -0.11328 0.00120 0.02856 -0.10596 0.03946 21 22 23 24 25 V V V V V Eigenvalues -- 0.15321 0.15512 0.16103 0.16360 0.16855 1 1 C 1S 0.00509 0.01795 0.04380 -0.03221 0.40163 2 1PX -0.02197 -0.17648 0.00271 0.07413 -0.16240 3 1PY 0.00851 0.01726 -0.02369 -0.02297 0.09038 4 1PZ 0.03899 0.42184 0.00605 0.02347 -0.03751 5 2 C 1S 0.00510 0.01781 -0.04386 0.03217 -0.40131 6 1PX -0.02200 -0.17678 -0.00242 -0.07400 0.16186 7 1PY -0.00856 -0.01855 -0.02364 -0.02330 0.09094 8 1PZ 0.03890 0.42159 -0.00627 -0.02337 0.03754 9 3 H 1S -0.04033 -0.39686 -0.02215 0.04702 -0.39663 10 4 H 1S 0.03128 0.35771 -0.01751 0.04381 -0.36692 11 5 H 1S 0.03127 0.35780 0.01740 -0.04365 0.36650 12 6 H 1S -0.04028 -0.39671 0.02242 -0.04708 0.39638 13 7 C 1S 0.01822 -0.00171 -0.02405 -0.32144 -0.03916 14 1PX -0.05696 0.01047 0.05675 -0.03715 0.01417 15 1PY -0.16261 0.01015 -0.33183 -0.05071 0.01980 16 1PZ 0.27155 -0.02108 0.19446 -0.01981 -0.00515 17 8 C 1S -0.13920 0.01688 0.02009 0.35077 0.03578 18 1PX -0.19552 0.01638 -0.11426 0.01262 -0.00381 19 1PY -0.10184 0.01074 -0.31505 -0.03164 0.02667 20 1PZ 0.18979 -0.02506 0.04697 -0.05518 -0.02579 21 9 H 1S 0.16605 -0.01034 0.35265 0.29174 0.02366 22 10 H 1S -0.30563 0.02290 -0.23938 0.25904 0.05305 23 11 H 1S 0.40777 -0.04770 0.22047 -0.31838 -0.05308 24 12 C 1S -0.13928 0.01699 -0.02017 -0.35074 -0.03600 25 1PX -0.19622 0.01659 0.11561 -0.01254 0.00412 26 1PY 0.10111 -0.01081 -0.31443 -0.03173 0.02708 27 1PZ 0.18970 -0.02501 -0.04664 0.05525 0.02519 28 13 C 1S 0.01822 -0.00178 0.02400 0.32117 0.04116 29 1PX -0.05783 0.01038 -0.05504 0.03746 -0.01424 30 1PY 0.16267 -0.01026 -0.33218 -0.05051 0.01895 31 1PZ 0.27154 -0.02126 -0.19412 0.01973 0.00572 32 14 H 1S 0.40799 -0.04791 -0.22012 0.31840 0.05281 33 15 H 1S 0.16629 -0.01043 -0.35256 -0.29153 -0.02577 34 16 H 1S -0.30577 0.02313 0.23922 -0.25874 -0.05465 26 27 28 29 30 V V V V V Eigenvalues -- 0.16979 0.18786 0.18946 0.19150 0.20522 1 1 C 1S -0.03816 -0.30680 -0.13458 0.02172 -0.05782 2 1PX 0.02668 0.05715 0.01018 0.03378 0.17686 3 1PY -0.02752 -0.28628 -0.11995 -0.04238 0.18218 4 1PZ 0.01188 0.05027 0.00729 -0.00575 -0.47565 5 2 C 1S -0.04020 -0.30684 -0.13474 -0.02122 0.05770 6 1PX 0.02736 0.05583 0.00948 -0.03361 -0.17793 7 1PY 0.02826 0.28659 0.11991 -0.04300 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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 0.89761 22 10 H 1S 0.00000 0.89007 23 11 H 1S 0.00000 0.00000 0.87854 24 12 C 1S 0.00000 0.00000 0.00000 1.21557 25 1PX 0.00000 0.00000 0.00000 0.00000 0.98471 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PY 0.94088 27 1PZ 0.00000 1.02392 28 13 C 1S 0.00000 0.00000 1.25238 29 1PX 0.00000 0.00000 0.00000 0.93861 30 1PY 0.00000 0.00000 0.00000 0.00000 0.98836 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PZ 0.98982 32 14 H 1S 0.00000 0.87853 33 15 H 1S 0.00000 0.00000 0.89762 34 16 H 1S 0.00000 0.00000 0.00000 0.89008 Gross orbital populations: 1 1 1 C 1S 1.25009 2 1PX 0.99723 3 1PY 0.95246 4 1PZ 1.01237 5 2 C 1S 1.25009 6 1PX 0.99725 7 1PY 0.95240 8 1PZ 1.01236 9 3 H 1S 0.89538 10 4 H 1S 0.89199 11 5 H 1S 0.89200 12 6 H 1S 0.89537 13 7 C 1S 1.25238 14 1PX 0.93850 15 1PY 0.98845 16 1PZ 0.98981 17 8 C 1S 1.21557 18 1PX 0.98452 19 1PY 0.94116 20 1PZ 1.02391 21 9 H 1S 0.89761 22 10 H 1S 0.89007 23 11 H 1S 0.87854 24 12 C 1S 1.21557 25 1PX 0.98471 26 1PY 0.94088 27 1PZ 1.02392 28 13 C 1S 1.25238 29 1PX 0.93861 30 1PY 0.98836 31 1PZ 0.98982 32 14 H 1S 0.87853 33 15 H 1S 0.89762 34 16 H 1S 0.89008 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212161 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.212103 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.895376 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.891987 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.892000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895366 7 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169143 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.165159 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897614 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890070 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.878537 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165086 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 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 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 C 4.169170 0.000000 0.000000 0.000000 14 H 0.000000 0.878533 0.000000 0.000000 15 H 0.000000 0.000000 0.897616 0.000000 16 H 0.000000 0.000000 0.000000 0.890079 Mulliken charges: 1 1 C -0.212161 2 C -0.212103 3 H 0.104624 4 H 0.108013 5 H 0.108000 6 H 0.104634 7 C -0.169143 8 C -0.165159 9 H 0.102386 10 H 0.109930 11 H 0.121463 12 C -0.165086 13 C -0.169170 14 H 0.121467 15 H 0.102384 16 H 0.109921 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000476 2 C 0.000531 7 C 0.043173 8 C -0.043696 12 C -0.043620 13 C 0.043135 APT charges: 1 1 C -0.212161 2 C -0.212103 3 H 0.104624 4 H 0.108013 5 H 0.108000 6 H 0.104634 7 C -0.169143 8 C -0.165159 9 H 0.102386 10 H 0.109930 11 H 0.121463 12 C -0.165086 13 C -0.169170 14 H 0.121467 15 H 0.102384 16 H 0.109921 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000476 2 C 0.000531 7 C 0.043173 8 C -0.043696 12 C -0.043620 13 C 0.043135 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5461 Y= -0.0014 Z= 0.1265 Tot= 0.5605 N-N= 1.422001972947D+02 E-N=-2.403679788730D+02 KE=-2.140090044711D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.364768 -1.261685 2 O -1.170806 -1.078556 3 O -1.105512 -1.020849 4 O -0.891401 -0.835278 5 O -0.809270 -0.780114 6 O -0.684080 -0.665221 7 O -0.618383 -0.591945 8 O -0.584007 -0.562633 9 O -0.531278 -0.480861 10 O -0.510404 -0.470234 11 O -0.497303 -0.486395 12 O -0.468908 -0.442227 13 O -0.455682 -0.463436 14 O -0.438610 -0.435605 15 O -0.424757 -0.446475 16 O -0.324994 -0.336101 17 O -0.323941 -0.342833 18 V 0.023160 -0.237141 19 V 0.033769 -0.234105 20 V 0.106871 -0.192962 21 V 0.153207 -0.254723 22 V 0.155116 -0.251532 23 V 0.161034 -0.223786 24 V 0.163599 -0.269500 25 V 0.168547 -0.269042 26 V 0.169789 -0.255415 27 V 0.187863 -0.231598 28 V 0.189464 -0.193537 29 V 0.191499 -0.216987 30 V 0.205225 -0.191900 31 V 0.205462 -0.160596 32 V 0.207354 -0.129405 33 V 0.219078 -0.117704 34 V 0.222573 -0.139093 Total kinetic energy from orbitals=-2.140090044711D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.356 -0.028 63.267 -7.300 -0.018 28.359 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 0.000052084 0.000000712 0.000000920 2 6 -0.000019484 -0.000020006 -0.000006914 3 1 -0.000007593 -0.000005081 -0.000007414 4 1 -0.000011924 -0.000001701 0.000001015 5 1 -0.000009806 -0.000007596 -0.000001194 6 1 0.000001402 -0.000001321 -0.000001909 7 6 -0.000018279 0.000011494 -0.000004773 8 6 0.000004387 -0.000008127 -0.000009550 9 1 0.000013561 0.000005105 0.000009038 10 1 0.000002822 0.000006497 0.000007798 11 1 0.000004066 -0.000000185 0.000003856 12 6 -0.000003928 0.000026524 -0.000011986 13 6 0.000002366 -0.000011336 0.000025091 14 1 -0.000001649 0.000000505 -0.000001700 15 1 -0.000010789 0.000006129 -0.000012268 16 1 0.000002763 -0.000001612 0.000009989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052084 RMS 0.000012192 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024675 RMS 0.000007557 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09596 0.00173 0.01117 0.01186 0.01221 Eigenvalues --- 0.01774 0.02022 0.02445 0.02949 0.03091 Eigenvalues --- 0.03323 0.03446 0.03589 0.04542 0.04689 Eigenvalues --- 0.04858 0.05282 0.05369 0.05526 0.06490 Eigenvalues --- 0.06680 0.06759 0.08099 0.10015 0.11566 Eigenvalues --- 0.11660 0.13409 0.15902 0.34582 0.34605 Eigenvalues --- 0.34658 0.34681 0.35459 0.36051 0.36505 Eigenvalues --- 0.36919 0.37147 0.37438 0.46855 0.60911 Eigenvalues --- 0.61215 0.72711 Eigenvectors required to have negative eigenvalues: R7 R4 D5 D1 R1 1 -0.57804 -0.57794 0.17513 -0.17495 0.15642 D33 D40 D32 D43 R12 1 0.15249 -0.15248 0.14059 -0.14057 -0.13472 RFO step: Lambda0=1.070043443D-09 Lambda=-9.45347127D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044604 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61333 0.00001 0.00000 0.00000 0.00000 2.61333 R2 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R3 2.07803 0.00000 0.00000 -0.00002 -0.00002 2.07801 R4 4.00463 0.00001 0.00000 0.00020 0.00020 4.00483 R5 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R6 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R7 4.00477 0.00000 0.00000 0.00006 0.00006 4.00483 R8 2.61135 0.00001 0.00000 -0.00001 -0.00001 2.61134 R9 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R10 2.08014 0.00000 0.00000 0.00001 0.00001 2.08015 R11 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R12 2.64086 0.00000 0.00000 -0.00001 -0.00001 2.64085 R13 2.61133 0.00002 0.00000 0.00001 0.00001 2.61134 R14 2.08217 0.00000 0.00000 0.00001 0.00001 2.08218 R15 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07659 R16 2.08014 0.00001 0.00000 0.00001 0.00001 2.08015 A1 2.09431 -0.00001 0.00000 -0.00007 -0.00007 2.09424 A2 2.09454 0.00000 0.00000 0.00001 0.00001 2.09455 A3 1.91860 0.00002 0.00000 0.00024 0.00024 1.91884 A4 2.01205 0.00000 0.00000 -0.00005 -0.00005 2.01199 A5 1.57407 -0.00001 0.00000 -0.00019 -0.00019 1.57387 A6 1.58557 0.00000 0.00000 0.00021 0.00021 1.58578 A7 2.09445 0.00000 0.00000 0.00010 0.00010 2.09455 A8 2.09424 0.00001 0.00000 0.00000 0.00000 2.09424 A9 1.91904 -0.00002 0.00000 -0.00020 -0.00020 1.91884 A10 2.01206 0.00000 0.00000 -0.00007 -0.00007 2.01199 A11 1.58579 0.00001 0.00000 -0.00001 -0.00001 1.58578 A12 1.57375 0.00001 0.00000 0.00012 0.00012 1.57387 A13 1.73411 -0.00002 0.00000 -0.00031 -0.00031 1.73379 A14 1.77352 0.00002 0.00000 0.00040 0.00040 1.77392 A15 1.55107 0.00001 0.00000 0.00001 0.00001 1.55107 A16 2.09440 0.00000 0.00000 -0.00002 -0.00002 2.09438 A17 2.11608 0.00000 0.00000 0.00006 0.00006 2.11615 A18 2.00271 0.00000 0.00000 -0.00007 -0.00007 2.00265 A19 2.08821 0.00000 0.00000 -0.00001 -0.00001 2.08820 A20 2.11504 0.00000 0.00000 0.00003 0.00003 2.11507 A21 2.06636 0.00000 0.00000 -0.00001 -0.00001 2.06635 A22 2.11497 0.00001 0.00000 0.00010 0.00010 2.11507 A23 2.06639 -0.00001 0.00000 -0.00005 -0.00005 2.06635 A24 2.08825 -0.00001 0.00000 -0.00004 -0.00004 2.08820 A25 1.73379 -0.00001 0.00000 0.00000 0.00000 1.73379 A26 1.77430 -0.00001 0.00000 -0.00038 -0.00038 1.77392 A27 1.55088 0.00002 0.00000 0.00019 0.00019 1.55107 A28 2.09441 0.00001 0.00000 -0.00003 -0.00003 2.09438 A29 2.11612 0.00000 0.00000 0.00003 0.00003 2.11615 A30 2.00257 0.00000 0.00000 0.00008 0.00008 2.00265 D1 2.69743 -0.00001 0.00000 -0.00064 -0.00064 2.69679 D2 0.00071 -0.00001 0.00000 -0.00071 -0.00071 0.00000 D3 -1.78489 -0.00001 0.00000 -0.00073 -0.00073 -1.78562 D4 0.00032 0.00001 0.00000 -0.00032 -0.00032 0.00000 D5 -2.69640 0.00001 0.00000 -0.00039 -0.00039 -2.69679 D6 1.80119 0.00001 0.00000 -0.00041 -0.00041 1.80077 D7 -1.80001 0.00000 0.00000 -0.00076 -0.00076 -1.80077 D8 1.78645 0.00000 0.00000 -0.00083 -0.00083 1.78562 D9 0.00085 0.00000 0.00000 -0.00085 -0.00085 0.00000 D10 0.90405 0.00000 0.00000 0.00070 0.00070 0.90475 D11 3.05866 0.00000 0.00000 0.00069 0.00069 3.05936 D12 -1.21654 0.00000 0.00000 0.00065 0.00065 -1.21588 D13 3.03694 0.00000 0.00000 0.00059 0.00059 3.03753 D14 -1.09163 0.00000 0.00000 0.00058 0.00058 -1.09105 D15 0.91635 0.00000 0.00000 0.00055 0.00055 0.91690 D16 -1.23409 0.00000 0.00000 0.00053 0.00053 -1.23356 D17 0.92052 0.00000 0.00000 0.00053 0.00053 0.92105 D18 2.92851 0.00000 0.00000 0.00049 0.00049 2.92900 D19 -0.90542 0.00000 0.00000 0.00068 0.00068 -0.90475 D20 -3.06020 0.00001 0.00000 0.00084 0.00084 -3.05936 D21 1.21514 0.00000 0.00000 0.00075 0.00075 1.21588 D22 1.23282 0.00000 0.00000 0.00074 0.00074 1.23356 D23 -0.92195 0.00001 0.00000 0.00090 0.00090 -0.92105 D24 -2.92980 0.00000 0.00000 0.00080 0.00080 -2.92900 D25 -3.03820 0.00000 0.00000 0.00067 0.00067 -3.03753 D26 1.09022 0.00000 0.00000 0.00083 0.00083 1.09105 D27 -0.91764 0.00000 0.00000 0.00074 0.00074 -0.91690 D28 1.91923 0.00001 0.00000 0.00017 0.00017 1.91940 D29 -1.04323 0.00001 0.00000 0.00015 0.00015 -1.04308 D30 0.01133 0.00000 0.00000 -0.00010 -0.00010 0.01123 D31 -2.95113 -0.00001 0.00000 -0.00012 -0.00012 -2.95126 D32 -2.71651 0.00000 0.00000 -0.00001 -0.00001 -2.71651 D33 0.60421 0.00000 0.00000 -0.00003 -0.00003 0.60419 D34 0.00036 0.00000 0.00000 -0.00036 -0.00036 0.00000 D35 2.96500 0.00000 0.00000 -0.00034 -0.00034 2.96467 D36 -2.96428 0.00000 0.00000 -0.00038 -0.00038 -2.96467 D37 0.00036 0.00000 0.00000 -0.00036 -0.00036 0.00000 D38 1.04281 0.00001 0.00000 0.00027 0.00027 1.04308 D39 2.95146 -0.00001 0.00000 -0.00020 -0.00020 2.95126 D40 -0.60423 0.00000 0.00000 0.00004 0.00004 -0.60419 D41 -1.91965 0.00001 0.00000 0.00025 0.00025 -1.91940 D42 -0.01100 -0.00001 0.00000 -0.00023 -0.00023 -0.01123 D43 2.71650 0.00000 0.00000 0.00001 0.00001 2.71651 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001394 0.001800 YES RMS Displacement 0.000446 0.001200 YES Predicted change in Energy=-4.673233D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3829 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1002 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0996 -DE/DX = 0.0 ! ! R4 R(1,7) 2.1192 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0996 -DE/DX = 0.0 ! ! R6 R(2,6) 1.1002 -DE/DX = 0.0 ! ! R7 R(2,13) 2.1192 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3819 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0989 -DE/DX = 0.0 ! ! R10 R(7,10) 1.1008 -DE/DX = 0.0 ! ! R11 R(8,11) 1.1018 -DE/DX = 0.0 ! ! R12 R(8,12) 1.3975 -DE/DX = 0.0 ! ! R13 R(12,13) 1.3819 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1018 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0989 -DE/DX = 0.0 ! ! R16 R(13,16) 1.1008 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.9953 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0085 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.9276 -DE/DX = 0.0 ! ! A4 A(3,1,4) 115.2818 -DE/DX = 0.0 ! ! A5 A(3,1,7) 90.1874 -DE/DX = 0.0 ! ! A6 A(4,1,7) 90.8465 -DE/DX = 0.0 ! ! A7 A(1,2,5) 120.0033 -DE/DX = 0.0 ! ! A8 A(1,2,6) 119.9911 -DE/DX = 0.0 ! ! A9 A(1,2,13) 109.9528 -DE/DX = 0.0 ! ! A10 A(5,2,6) 115.2825 -DE/DX = 0.0 ! ! A11 A(5,2,13) 90.8589 -DE/DX = 0.0 ! ! A12 A(6,2,13) 90.1693 -DE/DX = 0.0 ! ! A13 A(1,7,8) 99.357 -DE/DX = 0.0 ! ! A14 A(1,7,9) 101.615 -DE/DX = 0.0 ! ! A15 A(1,7,10) 88.8697 -DE/DX = 0.0 ! ! A16 A(8,7,9) 120.0005 -DE/DX = 0.0 ! ! A17 A(8,7,10) 121.2426 -DE/DX = 0.0 ! ! A18 A(9,7,10) 114.7471 -DE/DX = 0.0 ! ! A19 A(7,8,11) 119.6457 -DE/DX = 0.0 ! ! A20 A(7,8,12) 121.1828 -DE/DX = 0.0 ! ! A21 A(11,8,12) 118.3938 -DE/DX = 0.0 ! ! A22 A(8,12,13) 121.1788 -DE/DX = 0.0 ! ! A23 A(8,12,14) 118.3957 -DE/DX = 0.0 ! ! A24 A(13,12,14) 119.6477 -DE/DX = 0.0 ! ! A25 A(2,13,12) 99.3389 -DE/DX = 0.0 ! ! A26 A(2,13,15) 101.6601 -DE/DX = 0.0 ! ! A27 A(2,13,16) 88.8591 -DE/DX = 0.0 ! ! A28 A(12,13,15) 120.0009 -DE/DX = 0.0 ! ! A29 A(12,13,16) 121.2445 -DE/DX = 0.0 ! ! A30 A(15,13,16) 114.7387 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 154.5515 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.0406 -DE/DX = 0.0 ! ! D3 D(3,1,2,13) -102.2667 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 0.0185 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -154.4924 -DE/DX = 0.0 ! ! D6 D(4,1,2,13) 103.2003 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) -103.1332 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) 102.3558 -DE/DX = 0.0 ! ! D9 D(7,1,2,13) 0.0486 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 51.7982 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 175.2486 -DE/DX = 0.0 ! ! D12 D(2,1,7,10) -69.7025 -DE/DX = 0.0 ! ! D13 D(3,1,7,8) 174.0038 -DE/DX = 0.0 ! ! D14 D(3,1,7,9) -62.5459 -DE/DX = 0.0 ! ! D15 D(3,1,7,10) 52.5031 -DE/DX = 0.0 ! ! D16 D(4,1,7,8) -70.7083 -DE/DX = 0.0 ! ! D17 D(4,1,7,9) 52.742 -DE/DX = 0.0 ! ! D18 D(4,1,7,10) 167.791 -DE/DX = 0.0 ! ! D19 D(1,2,13,12) -51.877 -DE/DX = 0.0 ! ! D20 D(1,2,13,15) -175.3363 -DE/DX = 0.0 ! ! D21 D(1,2,13,16) 69.6223 -DE/DX = 0.0 ! ! D22 D(5,2,13,12) 70.6355 -DE/DX = 0.0 ! ! D23 D(5,2,13,15) -52.8238 -DE/DX = 0.0 ! ! D24 D(5,2,13,16) -167.8652 -DE/DX = 0.0 ! ! D25 D(6,2,13,12) -174.076 -DE/DX = 0.0 ! ! D26 D(6,2,13,15) 62.4647 -DE/DX = 0.0 ! ! D27 D(6,2,13,16) -52.5767 -DE/DX = 0.0 ! ! D28 D(1,7,8,11) 109.9638 -DE/DX = 0.0 ! ! D29 D(1,7,8,12) -59.7729 -DE/DX = 0.0 ! ! D30 D(9,7,8,11) 0.6492 -DE/DX = 0.0 ! ! D31 D(9,7,8,12) -169.0875 -DE/DX = 0.0 ! ! D32 D(10,7,8,11) -155.6444 -DE/DX = 0.0 ! ! D33 D(10,7,8,12) 34.6189 -DE/DX = 0.0 ! ! D34 D(7,8,12,13) 0.0208 -DE/DX = 0.0 ! ! D35 D(7,8,12,14) 169.8822 -DE/DX = 0.0 ! ! D36 D(11,8,12,13) -169.8408 -DE/DX = 0.0 ! ! D37 D(11,8,12,14) 0.0206 -DE/DX = 0.0 ! ! D38 D(8,12,13,2) 59.7488 -DE/DX = 0.0 ! ! D39 D(8,12,13,15) 169.1061 -DE/DX = 0.0 ! ! D40 D(8,12,13,16) -34.6197 -DE/DX = 0.0 ! ! D41 D(14,12,13,2) -109.9876 -DE/DX = 0.0 ! ! D42 D(14,12,13,15) -0.6303 -DE/DX = 0.0 ! ! D43 D(14,12,13,16) 155.6439 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.457886 0.688166 -0.251767 2 6 0 -1.454166 -0.694744 -0.252428 3 1 0 -2.003892 1.236356 0.530437 4 1 0 -1.304078 1.238994 -1.190995 5 1 0 -1.297089 -1.243746 -1.192173 6 1 0 -1.997791 -1.246543 0.528900 7 6 0 0.380287 1.415027 0.512187 8 6 0 1.253427 0.701599 -0.286688 9 1 0 0.265973 2.498653 0.369945 10 1 0 0.086973 1.047444 1.507439 11 1 0 1.840075 1.226911 -1.057366 12 6 0 1.256911 -0.695880 -0.286489 13 6 0 0.387018 -1.413339 0.512300 14 1 0 1.846436 -1.218509 -1.056791 15 1 0 0.278327 -2.497618 0.370584 16 1 0 0.091520 -1.046914 1.507334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382915 0.000000 3 H 1.100217 2.155046 0.000000 4 H 1.099644 2.154711 1.858245 0.000000 5 H 2.154647 1.099635 3.101268 2.482750 0.000000 6 H 2.155003 1.100220 2.482907 3.101157 1.858248 7 C 2.119159 2.898446 2.390934 2.401854 3.575963 8 C 2.711571 3.046639 3.400557 2.765393 3.333077 9 H 2.576059 3.680219 2.602199 2.547221 4.346140 10 H 2.368644 2.916755 2.315586 3.041917 3.801722 11 H 3.437410 3.897783 4.159001 3.147015 3.995512 12 C 3.047444 2.711291 3.877337 3.334747 2.764659 13 C 2.898930 2.119233 3.568987 3.577135 2.402126 14 H 3.898977 3.437340 4.834324 3.997884 3.146540 15 H 3.681165 2.576826 4.379114 4.347966 2.548792 16 H 2.916436 2.368530 3.249370 3.801848 3.042091 6 7 8 9 10 6 H 0.000000 7 C 3.569242 0.000000 8 C 3.876966 1.381866 0.000000 9 H 4.379086 1.098884 2.153053 0.000000 10 H 3.250563 1.100762 2.167744 1.852550 0.000000 11 H 4.833574 2.151712 1.101841 2.476357 3.111881 12 C 3.400173 2.421215 1.397483 3.408505 2.761542 13 C 2.390693 2.828374 2.421159 3.916453 2.671289 14 H 4.158520 3.398058 2.152100 4.283776 3.847796 15 H 2.602108 3.916534 3.408492 4.996287 3.727804 16 H 2.315687 2.671116 2.761493 3.727618 2.094363 11 12 13 14 15 11 H 0.000000 12 C 2.152082 0.000000 13 C 3.397962 1.381856 0.000000 14 H 2.445429 1.101838 2.151722 0.000000 15 H 4.283715 2.153052 1.098890 2.476386 0.000000 16 H 3.847780 2.167755 1.100763 3.111899 1.852469 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 -1.457887 0.688165 -0.251767 2 6 0 -1.454166 -0.694745 -0.252428 3 1 0 -2.003893 1.236355 0.530437 4 1 0 -1.304079 1.238993 -1.190995 5 1 0 -1.297088 -1.243747 -1.192173 6 1 0 -1.997790 -1.246544 0.528900 7 6 0 0.380286 1.415027 0.512187 8 6 0 1.253427 0.701600 -0.286688 9 1 0 0.265971 2.498653 0.369945 10 1 0 0.086972 1.047444 1.507439 11 1 0 1.840074 1.226912 -1.057366 12 6 0 1.256912 -0.695879 -0.286489 13 6 0 0.387019 -1.413339 0.512300 14 1 0 1.846437 -1.218508 -1.056791 15 1 0 0.278329 -2.497618 0.370584 16 1 0 0.091521 -1.046914 1.507334 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3767344 3.8582111 2.4541185 1|1| IMPERIAL COLLEGE-CHWS-279|FTS|RAM1|ZDO|C6H10|STH13|15-Dec-2015|0| |# opt=(calcfc,ts) ram1 geom=connectivity pop=full gfprint||Title Card Required||0,1|C,-1.45788611,0.68816605,-0.25176702|C,-1.45416611,-0.6 9474405,-0.25242802|H,-2.00389215,1.23635609,0.53043704|H,-1.3040781,1 .23899409,-1.19099509|H,-1.2970891,-1.2437461,-1.19217309|H,-1.9977911 5,-1.24654309,0.52890004|C,0.38028703,1.41502711,0.51218704|C,1.253427 1,0.70159906,-0.28668802|H,0.26597302,2.49865319,0.36994503|H,0.086973 01,1.04744408,1.50743911|H,1.84007514,1.22691109,-1.05736608|C,1.25691 109,-0.69588005,-0.28648902|C,0.38701803,-1.41333911,0.51230004|H,1.84 643614,-1.21850909,-1.05679108|H,0.27832702,-2.49761819,0.37058403|H,0 .09152001,-1.04691408,1.50733411||Version=EM64W-G09RevD.01|State=1-A|H F=0.1116547|RMSD=4.978e-009|RMSF=1.219e-005|Dipole=-0.2148421,-0.00054 62,0.0497603|Polar=0.,0.,0.,0.,0.,0.|PG=C01 [X(C6H10)]||@ WORK FAITHFULLY FOR EIGHT HOURS A DAY AND DON'T WORRY. IN TIME YOU MAY BECOME BOSS AND WORK TWELVE HOURS A DAY AND HAVE ALL THE WORRY. Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 15 14:19:32 2015.