Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3464. 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 21-Feb-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1 _cyclohexene_frozen_TS_MOs_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-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; -------------------------------------------- WLT_exercise 1_cyclohexene_frozen_TS_MOs_opt -------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.28448 1.33621 0. C 0.44841 0.617 -0.76375 C 0.44823 -0.76476 -0.76371 C 2.28427 -1.48431 0.00001 C 3.16487 -0.77966 -0.79483 C 3.16504 0.63143 -0.79477 H -0.07917 -1.32077 0.00123 H -0.0791 1.17316 0.00102 H 0.61208 1.16921 -1.68129 H 2.17098 2.40665 -0.1088 H 1.96884 0.96625 0.97054 H 1.96886 -1.11435 0.97062 H 2.17045 -2.55471 -0.1089 H 3.75092 -1.297 -1.55397 H 3.75131 1.14869 -1.55379 H 0.61167 -1.31708 -1.68123 Add virtual bond connecting atoms C2 and C1 Dist= 4.00D+00. Add virtual bond connecting atoms C3 and C4 Dist= 4.00D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1146 estimate D2E/DX2 ! ! R2 R(1,6) 1.3798 estimate D2E/DX2 ! ! R3 R(1,10) 1.0819 estimate D2E/DX2 ! ! R4 R(1,11) 1.0856 estimate D2E/DX2 ! ! R5 R(2,3) 1.3818 estimate D2E/DX2 ! ! R6 R(2,8) 1.0828 estimate D2E/DX2 ! ! R7 R(2,9) 1.0833 estimate D2E/DX2 ! ! R8 R(3,4) 2.1147 estimate D2E/DX2 ! ! R9 R(3,7) 1.0828 estimate D2E/DX2 ! ! R10 R(3,16) 1.0833 estimate D2E/DX2 ! ! R11 R(4,5) 1.3798 estimate D2E/DX2 ! ! R12 R(4,12) 1.0856 estimate D2E/DX2 ! ! R13 R(4,13) 1.0819 estimate D2E/DX2 ! ! R14 R(5,6) 1.4111 estimate D2E/DX2 ! ! R15 R(5,14) 1.0897 estimate D2E/DX2 ! ! R16 R(6,15) 1.0897 estimate D2E/DX2 ! ! A1 A(2,1,6) 99.9247 estimate D2E/DX2 ! ! A2 A(2,1,10) 102.069 estimate D2E/DX2 ! ! A3 A(2,1,11) 87.3944 estimate D2E/DX2 ! ! A4 A(6,1,10) 120.9576 estimate D2E/DX2 ! ! A5 A(6,1,11) 121.7669 estimate D2E/DX2 ! ! A6 A(10,1,11) 113.3647 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.8898 estimate D2E/DX2 ! ! A8 A(1,2,8) 89.611 estimate D2E/DX2 ! ! A9 A(1,2,9) 90.0774 estimate D2E/DX2 ! ! A10 A(3,2,8) 120.9006 estimate D2E/DX2 ! ! A11 A(3,2,9) 120.6494 estimate D2E/DX2 ! ! A12 A(8,2,9) 114.2038 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.8863 estimate D2E/DX2 ! ! A14 A(2,3,7) 120.9027 estimate D2E/DX2 ! ! A15 A(2,3,16) 120.6501 estimate D2E/DX2 ! ! A16 A(4,3,7) 89.6007 estimate D2E/DX2 ! ! A17 A(4,3,16) 90.0805 estimate D2E/DX2 ! ! A18 A(7,3,16) 114.2053 estimate D2E/DX2 ! ! A19 A(3,4,5) 99.9217 estimate D2E/DX2 ! ! A20 A(3,4,12) 87.4024 estimate D2E/DX2 ! ! A21 A(3,4,13) 102.0605 estimate D2E/DX2 ! ! A22 A(5,4,12) 121.7662 estimate D2E/DX2 ! ! A23 A(5,4,13) 120.9582 estimate D2E/DX2 ! ! A24 A(12,4,13) 113.3664 estimate D2E/DX2 ! ! A25 A(4,5,6) 120.7142 estimate D2E/DX2 ! ! A26 A(4,5,14) 120.14 estimate D2E/DX2 ! ! A27 A(6,5,14) 118.3417 estimate D2E/DX2 ! ! A28 A(1,6,5) 120.7135 estimate D2E/DX2 ! ! A29 A(1,6,15) 120.1403 estimate D2E/DX2 ! ! A30 A(5,6,15) 118.3417 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 52.0736 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 175.0083 estimate D2E/DX2 ! ! D3 D(6,1,2,9) -70.7879 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 176.9239 estimate D2E/DX2 ! ! D5 D(10,1,2,8) -60.1414 estimate D2E/DX2 ! ! D6 D(10,1,2,9) 54.0624 estimate D2E/DX2 ! ! D7 D(11,1,2,3) -69.733 estimate D2E/DX2 ! ! D8 D(11,1,2,8) 53.2017 estimate D2E/DX2 ! ! D9 D(11,1,2,9) 167.4055 estimate D2E/DX2 ! ! D10 D(2,1,6,5) -59.6222 estimate D2E/DX2 ! ! D11 D(2,1,6,15) 109.9372 estimate D2E/DX2 ! ! D12 D(10,1,6,5) -170.2616 estimate D2E/DX2 ! ! D13 D(10,1,6,15) -0.7022 estimate D2E/DX2 ! ! D14 D(11,1,6,5) 33.477 estimate D2E/DX2 ! ! D15 D(11,1,6,15) -156.9637 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -0.0037 estimate D2E/DX2 ! ! D17 D(1,2,3,7) 101.9941 estimate D2E/DX2 ! ! D18 D(1,2,3,16) -102.483 estimate D2E/DX2 ! ! D19 D(8,2,3,4) -102.0158 estimate D2E/DX2 ! ! D20 D(8,2,3,7) -0.018 estimate D2E/DX2 ! ! D21 D(8,2,3,16) 155.5049 estimate D2E/DX2 ! ! D22 D(9,2,3,4) 102.4737 estimate D2E/DX2 ! ! D23 D(9,2,3,7) -155.5285 estimate D2E/DX2 ! ! D24 D(9,2,3,16) -0.0056 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -52.0688 estimate D2E/DX2 ! ! D26 D(2,3,4,12) 69.7384 estimate D2E/DX2 ! ! D27 D(2,3,4,13) -176.9155 estimate D2E/DX2 ! ! D28 D(7,3,4,5) -175.0006 estimate D2E/DX2 ! ! D29 D(7,3,4,12) -53.1934 estimate D2E/DX2 ! ! D30 D(7,3,4,13) 60.1527 estimate D2E/DX2 ! ! D31 D(16,3,4,5) 70.7941 estimate D2E/DX2 ! ! D32 D(16,3,4,12) -167.3988 estimate D2E/DX2 ! ! D33 D(16,3,4,13) -54.0526 estimate D2E/DX2 ! ! D34 D(3,4,5,6) 59.6316 estimate D2E/DX2 ! ! D35 D(3,4,5,14) -109.9301 estimate D2E/DX2 ! ! D36 D(12,4,5,6) -33.4752 estimate D2E/DX2 ! ! D37 D(12,4,5,14) 156.9632 estimate D2E/DX2 ! ! D38 D(13,4,5,6) 170.2585 estimate D2E/DX2 ! ! D39 D(13,4,5,14) 0.6969 estimate D2E/DX2 ! ! D40 D(4,5,6,1) -0.0091 estimate D2E/DX2 ! ! D41 D(4,5,6,15) -169.7523 estimate D2E/DX2 ! ! D42 D(14,5,6,1) 169.7364 estimate D2E/DX2 ! ! D43 D(14,5,6,15) -0.0069 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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 2.284483 1.336207 0.000000 2 6 0 0.448411 0.616998 -0.763751 3 6 0 0.448230 -0.764759 -0.763711 4 6 0 2.284271 -1.484313 0.000008 5 6 0 3.164869 -0.779661 -0.794828 6 6 0 3.165041 0.631426 -0.794765 7 1 0 -0.079168 -1.320769 0.001234 8 1 0 -0.079098 1.173161 0.001019 9 1 0 0.612085 1.169214 -1.681289 10 1 0 2.170980 2.406647 -0.108799 11 1 0 1.968845 0.966249 0.970542 12 1 0 1.968860 -1.114352 0.970619 13 1 0 2.170455 -2.554707 -0.108902 14 1 0 3.750921 -1.296997 -1.553966 15 1 0 3.751310 1.148687 -1.553786 16 1 0 0.611668 -1.317083 -1.681225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.114648 0.000000 3 C 2.892946 1.381757 0.000000 4 C 2.820520 2.892960 2.114727 0.000000 5 C 2.425640 3.054630 2.716858 1.379765 0.000000 6 C 1.379764 2.716845 3.054727 2.425649 1.411087 7 H 3.556173 2.149066 1.082791 2.369091 3.383828 8 H 2.369198 1.082800 2.149051 3.556358 3.869135 9 H 2.377296 1.083332 2.146870 3.558675 3.331761 10 H 1.081925 2.568862 3.668050 3.894129 3.407493 11 H 1.085563 2.332695 2.883798 2.654559 2.755940 12 H 2.654611 2.883986 2.332902 1.085560 2.158532 13 H 3.894108 3.667966 2.568803 1.081924 2.147124 14 H 3.391020 3.897998 3.437375 2.144991 1.089672 15 H 2.144993 3.437439 3.898183 3.391042 2.153708 16 H 3.558760 2.146877 1.083331 2.377417 2.755605 6 7 8 9 10 6 C 0.000000 7 H 3.869053 0.000000 8 H 3.383960 2.493930 0.000000 9 H 2.755490 3.083623 1.818766 0.000000 10 H 2.147118 4.355330 2.568346 2.536556 0.000000 11 H 2.158541 3.219374 2.275271 2.985666 1.811238 12 H 2.755934 2.275244 3.219778 3.753416 3.688283 13 H 3.407500 2.568178 4.355407 4.332263 4.961354 14 H 2.153708 4.133859 4.815465 3.993833 4.278049 15 H 1.089671 4.815481 4.134011 3.141880 2.483524 16 H 3.331998 1.818773 3.083572 2.486297 4.332452 11 12 13 14 15 11 H 0.000000 12 H 2.080601 0.000000 13 H 3.688221 1.811251 0.000000 14 H 3.830303 3.095582 2.483529 0.000000 15 H 3.095593 3.830286 4.278074 2.445684 0.000000 16 H 3.753319 2.985858 2.536480 3.141896 3.994198 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379727 -1.410220 0.509714 2 6 0 1.456344 -0.691008 -0.254037 3 6 0 1.456523 0.690749 -0.253997 4 6 0 -0.379519 1.410300 0.509722 5 6 0 -1.260116 0.705647 -0.285114 6 6 0 -1.260286 -0.705440 -0.285051 7 1 0 1.983920 1.246760 0.510948 8 1 0 1.983854 -1.247170 0.510733 9 1 0 1.292671 -1.243224 -1.171575 10 1 0 -0.266222 -2.480660 0.400915 11 1 0 -0.064089 -1.040261 1.480256 12 1 0 -0.064108 1.040340 1.480333 13 1 0 -0.265705 2.480694 0.400812 14 1 0 -1.846169 1.222982 -1.044252 15 1 0 -1.846554 -1.222702 -1.044072 16 1 0 1.293084 1.243073 -1.171511 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991357 3.8663345 2.4557127 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.717579314320 -2.664929275769 0.963219496369 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.752091714548 -1.305815588005 -0.480060727349 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.752429506423 1.305326724746 -0.479985138304 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -0.717187364769 2.665081077202 0.963234614178 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 C5 Shell 5 SP 6 bf 17 - 20 -2.381274251306 1.333479070597 -0.538787746381 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 C6 Shell 6 SP 6 bf 21 - 24 -2.381594945464 -1.333088909604 -0.538668693634 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 25 - 25 3.749065579863 2.356034973506 0.965551418417 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 3.748940967240 -2.356809721290 0.965145127298 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 H9 Shell 9 S 6 bf 27 - 27 2.442794377400 -2.349353097458 -2.213956263865 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 28 - 28 -0.503086437726 -4.687767368459 0.757619182837 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -0.121111074717 -1.965809004593 2.797278076832 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 H12 Shell 12 S 6 bf 30 - 30 -0.121145817934 1.965957077164 2.797423585744 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 31 - 31 -0.502109586421 4.687832941439 0.757424541045 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -3.488753621613 2.311100627316 -1.973350663447 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -3.489481205216 -2.310572341455 -1.973010512743 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 2.443574748460 2.349067318833 -2.213835321392 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0475720034 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) = 0.112860184291 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 1.0054 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05767 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50174 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05767 -0.95267 -0.92622 -0.80596 -0.75184 1 1 C 1S 0.34936 -0.08929 -0.47058 0.36868 0.04134 2 1PX -0.04146 0.11784 0.05603 0.05846 -0.16480 3 1PY 0.09846 -0.03983 0.01112 -0.08495 0.02308 4 1PZ -0.05785 0.03547 0.05756 0.12102 -0.05068 5 2 C 1S 0.27705 0.50617 -0.11935 -0.12802 -0.40899 6 1PX -0.04592 0.04487 0.03283 -0.05739 -0.03692 7 1PY 0.06286 0.14401 0.08517 -0.08315 0.27843 8 1PZ 0.01257 -0.00509 -0.01093 0.06221 0.00321 9 3 C 1S 0.27704 0.50617 0.11938 -0.12802 0.40900 10 1PX -0.04594 0.04483 -0.03281 -0.05737 0.03698 11 1PY -0.06285 -0.14402 0.08517 0.08316 0.27843 12 1PZ 0.01256 -0.00510 0.01093 0.06221 -0.00317 13 4 C 1S 0.34935 -0.08932 0.47058 0.36868 -0.04134 14 1PX -0.04147 0.11784 -0.05602 0.05847 0.16478 15 1PY -0.09845 0.03981 0.01113 0.08494 0.02307 16 1PZ -0.05785 0.03548 -0.05757 0.12102 0.05070 17 5 C 1S 0.42077 -0.30404 0.28783 -0.26961 -0.18320 18 1PX 0.08917 0.01586 0.08313 0.14990 0.01601 19 1PY -0.06852 0.06944 0.20465 0.20394 -0.12115 20 1PZ 0.05900 -0.01162 0.06470 0.17738 -0.00871 21 6 C 1S 0.42077 -0.30403 -0.28784 -0.26960 0.18321 22 1PX 0.08919 0.01584 -0.08309 0.14987 -0.01604 23 1PY 0.06851 -0.06945 0.20466 -0.20396 -0.12115 24 1PZ 0.05899 -0.01161 -0.06470 0.17739 0.00871 25 7 H 1S 0.11321 0.21068 0.07935 -0.01903 0.28971 26 8 H 1S 0.11321 0.21069 -0.07933 -0.01904 -0.28970 27 9 H 1S 0.11892 0.19663 -0.08207 -0.05943 -0.27195 28 10 H 1S 0.12145 -0.01628 -0.22680 0.21652 -0.00734 29 11 H 1S 0.16153 -0.00773 -0.17524 0.23629 -0.03397 30 12 H 1S 0.16152 -0.00776 0.17525 0.23629 0.03396 31 13 H 1S 0.12145 -0.01629 0.22681 0.21652 0.00735 32 14 H 1S 0.13872 -0.12363 0.13518 -0.18305 -0.11911 33 15 H 1S 0.13872 -0.12363 -0.13519 -0.18304 0.11912 34 16 H 1S 0.11892 0.19663 0.08208 -0.05943 0.27195 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51234 1 1 C 1S 0.23980 0.06010 -0.00924 -0.00422 0.02877 2 1PX 0.14989 -0.01554 0.08313 0.24091 0.00977 3 1PY -0.11919 -0.34622 -0.09875 -0.04818 -0.04910 4 1PZ 0.25302 -0.15535 0.15882 0.30679 0.14790 5 2 C 1S -0.14380 0.01035 -0.00305 -0.02075 0.02207 6 1PX -0.03183 0.00560 0.20019 -0.10984 -0.11565 7 1PY 0.09366 -0.09572 -0.04471 -0.19083 0.56138 8 1PZ 0.04974 -0.13629 0.42616 -0.22205 -0.02991 9 3 C 1S 0.14380 0.01034 -0.00306 -0.02074 0.02208 10 1PX 0.03184 0.00562 0.20016 -0.10977 -0.11577 11 1PY 0.09366 0.09572 0.04463 0.19088 -0.56135 12 1PZ -0.04971 -0.13629 0.42618 -0.22206 -0.02997 13 4 C 1S -0.23980 0.06010 -0.00923 -0.00422 0.02879 14 1PX -0.14988 -0.01545 0.08313 0.24086 0.00975 15 1PY -0.11917 0.34622 0.09873 0.04815 0.04900 16 1PZ -0.25304 -0.15538 0.15882 0.30684 0.14791 17 5 C 1S 0.28060 0.00137 0.02506 -0.01989 -0.01978 18 1PX -0.07042 -0.13019 -0.20766 -0.18649 -0.14027 19 1PY 0.16664 0.29724 -0.03800 -0.28610 0.05527 20 1PZ -0.11742 -0.23167 -0.13234 -0.16007 -0.07084 21 6 C 1S -0.28060 0.00137 0.02506 -0.01990 -0.01978 22 1PX 0.07048 -0.13027 -0.20767 -0.18643 -0.14033 23 1PY 0.16662 -0.29723 0.03804 0.28614 -0.05525 24 1PZ 0.11739 -0.23164 -0.13234 -0.16008 -0.07087 25 7 H 1S 0.07764 -0.02119 0.28216 -0.07454 -0.25521 26 8 H 1S -0.07765 -0.02117 0.28216 -0.07455 -0.25521 27 9 H 1S -0.12475 0.11915 -0.24207 0.19877 -0.17005 28 10 H 1S 0.18742 0.26312 0.05772 0.03526 0.03394 29 11 H 1S 0.24393 -0.14805 0.10464 0.23684 0.10530 30 12 H 1S -0.24394 -0.14805 0.10463 0.23685 0.10534 31 13 H 1S -0.18741 0.26313 0.05771 0.03525 0.03386 32 14 H 1S 0.25961 0.24392 0.13831 0.04719 0.10221 33 15 H 1S -0.25960 0.24392 0.13832 0.04718 0.10225 34 16 H 1S 0.12474 0.11914 -0.24207 0.19877 -0.17004 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46229 -0.46105 -0.44022 -0.42925 1 1 C 1S 0.05074 0.00731 0.05265 0.00575 0.01052 2 1PX -0.08735 0.31230 -0.11565 -0.07433 -0.10586 3 1PY 0.48470 -0.04651 -0.01107 -0.32992 -0.05677 4 1PZ 0.11760 -0.22794 -0.29336 -0.03749 -0.23681 5 2 C 1S 0.02235 -0.01003 0.00115 0.00357 0.00033 6 1PX 0.00020 -0.30400 -0.11742 0.16845 0.15842 7 1PY -0.00347 0.03417 -0.00202 0.10863 -0.00101 8 1PZ 0.04551 0.18785 -0.27090 -0.04916 0.37585 9 3 C 1S -0.02236 -0.01005 -0.00103 0.00358 -0.00035 10 1PX -0.00034 -0.30256 0.12085 0.16834 -0.15856 11 1PY -0.00359 -0.03414 -0.00166 -0.10867 -0.00092 12 1PZ -0.04543 0.19116 0.26875 -0.04931 -0.37575 13 4 C 1S -0.05073 0.00673 -0.05274 0.00572 -0.01050 14 1PX 0.08760 0.31356 0.11199 -0.07411 0.10605 15 1PY 0.48468 0.04614 -0.01171 0.32991 -0.05700 16 1PZ -0.11766 -0.22457 0.29602 -0.03728 0.23674 17 5 C 1S -0.06368 -0.02271 0.06570 0.04698 0.02026 18 1PX -0.14272 0.28324 -0.25280 -0.04248 -0.14702 19 1PY 0.00403 -0.18469 0.02657 -0.38707 -0.00529 20 1PZ -0.20141 -0.27729 -0.20516 0.19832 -0.13774 21 6 C 1S 0.06367 -0.02348 -0.06546 0.04694 -0.02031 22 1PX 0.14282 0.28602 0.24954 -0.04217 0.14732 23 1PY 0.00407 0.18489 0.02425 0.38710 -0.00547 24 1PZ 0.20125 -0.27511 0.20825 0.19849 0.13736 25 7 H 1S -0.03500 -0.02373 0.20559 -0.00891 -0.28239 26 8 H 1S 0.03494 -0.02630 -0.20529 -0.00876 0.28239 27 9 H 1S -0.02452 -0.09044 0.20031 -0.03139 -0.27946 28 10 H 1S -0.34734 0.08527 0.05326 0.26973 0.06249 29 11 H 1S 0.18669 -0.09239 -0.19990 -0.15860 -0.18447 30 12 H 1S -0.18669 -0.09009 0.20100 -0.15841 0.18456 31 13 H 1S 0.34736 0.08457 -0.05434 0.26968 -0.06264 32 14 H 1S 0.12694 -0.05294 0.27298 -0.22237 0.16197 33 15 H 1S -0.12693 -0.05594 -0.27227 -0.22260 -0.16184 34 16 H 1S 0.02444 -0.09293 -0.19925 -0.03127 0.27941 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03067 0.09826 1 1 C 1S -0.05747 0.04456 0.08130 0.01824 0.04926 2 1PX -0.46793 0.03599 0.47981 -0.03006 0.34801 3 1PY -0.15993 0.03851 0.14462 0.00649 0.09816 4 1PZ 0.26450 0.04212 -0.28367 0.02142 -0.17994 5 2 C 1S 0.02543 -0.07518 -0.04535 -0.07014 -0.05850 6 1PX 0.21877 0.47693 0.21397 0.48722 0.34849 7 1PY -0.02257 0.09999 0.04211 0.07027 0.05629 8 1PZ -0.10924 -0.18563 -0.09079 -0.19702 -0.14648 9 3 C 1S -0.02569 -0.07506 -0.04538 0.07008 0.05847 10 1PX -0.21724 0.47770 0.21431 -0.48712 -0.34848 11 1PY -0.02284 -0.10001 -0.04220 0.07032 0.05634 12 1PZ 0.10859 -0.18586 -0.09090 0.19689 0.14640 13 4 C 1S 0.05759 0.04437 0.08129 -0.01818 -0.04925 14 1PX 0.46807 0.03441 0.47983 0.03036 -0.34795 15 1PY -0.16020 -0.03797 -0.14477 0.00637 0.09826 16 1PZ -0.26428 0.04293 -0.28359 -0.02160 0.17987 17 5 C 1S 0.00047 -0.00637 0.00425 0.01677 -0.05368 18 1PX 0.20715 0.34150 -0.22880 -0.34374 0.30371 19 1PY -0.03535 -0.02183 0.04738 0.00935 -0.00294 20 1PZ -0.25460 -0.29618 0.20892 0.29255 -0.29850 21 6 C 1S -0.00049 -0.00637 0.00426 -0.01677 0.05368 22 1PX -0.20599 0.34213 -0.22897 0.34356 -0.30367 23 1PY -0.03522 0.02184 -0.04731 0.00922 -0.00285 24 1PZ 0.25363 -0.29709 0.20911 -0.29247 0.29856 25 7 H 1S -0.05222 -0.00997 -0.04854 -0.04304 0.00082 26 8 H 1S 0.05220 -0.01020 -0.04858 0.04306 -0.00078 27 9 H 1S 0.07562 -0.02359 -0.04275 0.03125 0.00193 28 10 H 1S 0.04131 -0.00880 -0.00710 0.00185 0.02128 29 11 H 1S -0.00645 0.09708 -0.01204 0.07276 -0.01733 30 12 H 1S 0.00678 0.09701 -0.01200 -0.07275 0.01734 31 13 H 1S -0.04134 -0.00865 -0.00708 -0.00186 -0.02129 32 14 H 1S 0.05376 0.00654 0.03356 -0.01098 0.00102 33 15 H 1S -0.05372 0.00676 0.03354 0.01098 -0.00100 34 16 H 1S -0.07570 -0.02340 -0.04273 -0.03130 -0.00197 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S 0.03957 -0.14401 -0.02922 -0.01868 0.14534 2 1PX -0.13001 0.22020 0.00107 0.00919 -0.10927 3 1PY 0.22596 -0.08928 0.00195 -0.04003 0.40401 4 1PZ -0.02702 0.31188 -0.00551 -0.01832 0.07996 5 2 C 1S 0.01088 0.00309 0.20515 -0.02495 0.01619 6 1PX -0.00023 -0.01143 -0.06811 -0.17220 -0.00052 7 1PY 0.02360 -0.00186 0.62750 0.02129 -0.01624 8 1PZ 0.00048 -0.00453 0.02601 -0.39930 -0.04778 9 3 C 1S -0.01088 0.00308 -0.20517 -0.02492 0.01621 10 1PX 0.00023 -0.01142 0.06823 -0.17208 -0.00051 11 1PY 0.02360 0.00186 0.62748 -0.02132 0.01617 12 1PZ -0.00049 -0.00453 -0.02602 -0.39933 -0.04775 13 4 C 1S -0.03956 -0.14402 0.02921 -0.01873 0.14538 14 1PX 0.13006 0.22020 -0.00108 0.00923 -0.10945 15 1PY 0.22592 0.08927 0.00190 0.04004 -0.40398 16 1PZ 0.02701 0.31192 0.00550 -0.01832 0.07988 17 5 C 1S -0.14338 0.07215 0.00621 0.02416 -0.24201 18 1PX 0.05721 0.29666 0.00660 0.00119 -0.07234 19 1PY 0.56921 0.06225 -0.03704 0.01725 -0.15070 20 1PZ 0.04734 0.29523 -0.00635 0.00461 -0.06974 21 6 C 1S 0.14337 0.07213 -0.00624 0.02409 -0.24193 22 1PX -0.05710 0.29669 -0.00662 0.00118 -0.07225 23 1PY 0.56922 -0.06228 -0.03703 -0.01726 0.15068 24 1PZ -0.04740 0.29516 0.00635 0.00459 -0.06969 25 7 H 1S -0.00907 0.00538 -0.16543 0.41242 0.02803 26 8 H 1S 0.00908 0.00537 0.16551 0.41241 0.02803 27 9 H 1S 0.00328 -0.00747 0.16664 -0.36574 -0.06342 28 10 H 1S 0.24693 0.04557 0.02661 -0.02829 0.29826 29 11 H 1S -0.07520 -0.20587 0.01954 0.03867 -0.28609 30 12 H 1S 0.07520 -0.20589 -0.01955 0.03869 -0.28602 31 13 H 1S -0.24693 0.04557 -0.02656 -0.02826 0.29822 32 14 H 1S -0.11079 0.31075 0.01452 -0.02080 0.16608 33 15 H 1S 0.11079 0.31076 -0.01451 -0.02077 0.16607 34 16 H 1S -0.00329 -0.00746 -0.16668 -0.36570 -0.06338 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23496 0.23825 1 1 C 1S -0.21333 -0.16691 0.39966 0.00833 -0.18663 2 1PX 0.23203 -0.01933 0.04584 -0.01074 -0.05081 3 1PY -0.03876 -0.11582 -0.14265 -0.01537 0.36978 4 1PZ 0.34143 -0.15111 0.14482 0.01123 0.00778 5 2 C 1S -0.00713 -0.08900 0.09916 0.47080 -0.02680 6 1PX -0.01920 -0.03853 0.02248 0.13200 0.00497 7 1PY -0.00769 -0.02379 -0.06790 0.03105 -0.04028 8 1PZ 0.00275 -0.01455 -0.01959 0.06230 0.02914 9 3 C 1S 0.00715 0.08900 0.09926 -0.47076 0.02683 10 1PX 0.01919 0.03850 0.02252 -0.13195 -0.00497 11 1PY -0.00768 -0.02380 0.06793 0.03111 -0.04025 12 1PZ -0.00277 0.01452 -0.01958 -0.06235 -0.02915 13 4 C 1S 0.21330 0.16697 0.39966 -0.00825 0.18656 14 1PX -0.23194 0.01927 0.04588 0.01076 0.05093 15 1PY -0.03861 -0.11580 0.14270 -0.01536 0.36973 16 1PZ -0.34147 0.15113 0.14481 -0.01117 -0.00779 17 5 C 1S -0.35212 -0.34036 -0.00622 -0.07378 0.15148 18 1PX -0.24865 0.13154 -0.05830 0.04253 0.07859 19 1PY -0.03115 0.05531 -0.03319 -0.00475 -0.28447 20 1PZ -0.17395 0.15559 -0.08054 0.07037 0.10164 21 6 C 1S 0.35219 0.34033 -0.00631 0.07382 -0.15141 22 1PX 0.24869 -0.13155 -0.05830 -0.04256 -0.07868 23 1PY -0.03123 0.05535 0.03316 -0.00477 -0.28452 24 1PZ 0.17396 -0.15559 -0.08051 -0.07041 -0.10163 25 7 H 1S -0.00310 -0.07167 -0.07826 0.40771 0.02321 26 8 H 1S 0.00311 0.07171 -0.07817 -0.40772 -0.02324 27 9 H 1S 0.00438 0.03594 -0.10349 -0.25305 0.01886 28 10 H 1S 0.14850 -0.00136 -0.38440 -0.00015 0.43427 29 11 H 1S -0.20150 0.31410 -0.32122 0.00300 0.02469 30 12 H 1S 0.20155 -0.31414 -0.32121 -0.00310 -0.02468 31 13 H 1S -0.14860 0.00131 -0.38444 0.00008 -0.43419 32 14 H 1S 0.04812 0.39977 -0.05181 0.11424 0.11022 33 15 H 1S -0.04815 -0.39975 -0.05174 -0.11431 -0.11030 34 16 H 1S -0.00442 -0.03597 -0.10358 0.25300 -0.01889 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S 0.09240 0.00203 0.10168 -0.31167 2 1PX -0.12668 -0.00423 0.04624 -0.02349 3 1PY -0.14315 0.02446 0.01106 -0.08962 4 1PZ -0.22870 0.01091 0.05681 -0.17359 5 2 C 1S -0.04502 0.10442 -0.36014 0.06480 6 1PX -0.00376 -0.16444 -0.05081 -0.01034 7 1PY 0.03319 0.00770 0.27287 -0.01621 8 1PZ 0.00747 -0.45073 0.05149 0.00117 9 3 C 1S -0.04509 -0.11075 -0.35825 -0.06476 10 1PX -0.00378 0.16347 -0.05374 0.01034 11 1PY -0.03319 0.00282 -0.27298 -0.01617 12 1PZ 0.00745 0.45161 0.04348 -0.00120 13 4 C 1S 0.09241 -0.00023 0.10177 0.31166 14 1PX -0.12660 0.00506 0.04614 0.02343 15 1PY 0.14325 0.02429 -0.01147 -0.08961 16 1PZ -0.22876 -0.00990 0.05700 0.17357 17 5 C 1S -0.29819 0.01283 0.01745 0.06276 18 1PX 0.06804 0.00994 -0.03863 -0.19797 19 1PY -0.24350 -0.02357 0.01515 0.05206 20 1PZ 0.12825 0.01370 -0.02879 -0.26132 21 6 C 1S -0.29823 -0.01250 0.01766 -0.06279 22 1PX 0.06809 -0.01062 -0.03842 0.19801 23 1PY 0.24342 -0.02384 -0.01475 0.05206 24 1PZ 0.12817 -0.01421 -0.02850 0.26131 25 7 H 1S 0.04084 -0.26814 0.33381 0.05598 26 8 H 1S 0.04078 0.27397 0.32900 -0.05600 27 9 H 1S 0.04558 -0.42300 0.37798 -0.05668 28 10 H 1S -0.19911 0.02383 -0.06185 0.10419 29 11 H 1S 0.17198 -0.01705 -0.12819 0.38436 30 12 H 1S 0.17202 0.01479 -0.12851 -0.38433 31 13 H 1S -0.19920 -0.02495 -0.06148 -0.10419 32 14 H 1S 0.39641 0.01042 -0.05142 -0.28377 33 15 H 1S 0.39638 -0.01134 -0.05119 0.28381 34 16 H 1S 0.04562 0.42962 0.37047 0.05662 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.03118 0.98518 3 1PY -0.03049 0.00294 1.08813 4 1PZ 0.03544 0.02439 0.04793 1.07115 5 2 C 1S 0.01374 0.10903 0.04825 -0.06672 1.11900 6 1PX -0.13456 -0.39985 -0.14904 0.22203 0.01111 7 1PY -0.01943 -0.08577 -0.01731 0.04991 -0.05838 8 1PZ 0.04805 0.17383 0.05796 -0.09429 -0.00607 9 3 C 1S -0.00427 0.00868 -0.00408 -0.01255 0.30558 10 1PX 0.03245 0.00867 0.00738 0.01817 -0.07406 11 1PY -0.00092 0.02250 0.01017 -0.01456 -0.49431 12 1PZ -0.01397 -0.00303 -0.00281 -0.00979 0.03025 13 4 C 1S -0.03375 -0.04138 -0.02945 0.01850 -0.00427 14 1PX -0.04139 -0.22931 -0.07222 0.12798 0.00869 15 1PY 0.02947 0.07227 0.02696 -0.04461 0.00408 16 1PZ 0.01851 0.12792 0.04456 -0.11507 -0.01254 17 5 C 1S -0.00276 0.00241 -0.01311 -0.00890 -0.00625 18 1PX 0.00709 0.00220 0.01877 0.01477 -0.03934 19 1PY 0.00748 -0.02565 0.01552 -0.00069 0.00580 20 1PZ -0.01580 0.02080 -0.00114 -0.01489 0.02949 21 6 C 1S 0.29853 -0.33400 0.25614 -0.27034 -0.00181 22 1PX 0.36408 0.19639 0.34407 -0.51656 -0.02101 23 1PY -0.23887 0.30657 -0.06659 0.18081 -0.00429 24 1PZ 0.25175 -0.62763 0.12780 0.07688 0.02367 25 7 H 1S 0.00897 0.03439 0.01417 -0.02080 -0.00971 26 8 H 1S -0.00044 0.02490 0.00039 -0.01253 0.55473 27 9 H 1S 0.00667 0.01389 0.00271 -0.01079 0.55444 28 10 H 1S 0.55286 0.07267 -0.80675 -0.10560 -0.00498 29 11 H 1S 0.55216 0.24684 0.30648 0.70771 0.00531 30 12 H 1S 0.00452 0.00086 0.01640 0.00242 -0.00851 31 13 H 1S 0.01343 0.01322 0.00995 -0.00218 0.00903 32 14 H 1S 0.03982 -0.05912 0.02668 -0.02000 0.00346 33 15 H 1S -0.01270 0.01419 -0.00702 0.02011 0.00421 34 16 H 1S 0.00882 0.03341 0.01341 -0.01842 -0.00745 6 7 8 9 10 6 1PX 1.02284 7 1PY -0.00966 1.02275 8 1PZ 0.03901 0.00815 1.11573 9 3 C 1S -0.07390 0.49433 0.03028 1.11900 10 1PX 0.66167 0.05164 -0.22469 0.01113 1.02286 11 1PY -0.05192 -0.64642 0.02009 0.05837 0.00965 12 1PZ -0.22460 -0.02009 0.19346 -0.00608 0.03901 13 4 C 1S 0.03244 0.00092 -0.01397 0.01373 -0.13454 14 1PX 0.00866 -0.02250 -0.00303 0.10899 -0.39985 15 1PY -0.00737 0.01018 0.00281 -0.04827 0.14914 16 1PZ 0.01816 0.01455 -0.00979 -0.06669 0.22198 17 5 C 1S 0.01330 0.00012 -0.00548 -0.00181 0.00221 18 1PX 0.21619 0.02930 -0.08628 -0.02101 -0.00770 19 1PY -0.02324 -0.00579 0.01110 0.00429 -0.00049 20 1PZ -0.17253 -0.02461 0.06739 0.02366 0.01323 21 6 C 1S 0.00221 0.00068 0.00571 -0.00625 0.01330 22 1PX -0.00769 0.02388 -0.00273 -0.03933 0.21620 23 1PY 0.00049 0.00598 -0.00784 -0.00578 0.02318 24 1PZ 0.01322 -0.02096 0.00325 0.02948 -0.17258 25 7 H 1S 0.01900 -0.01501 -0.01896 0.55473 0.38379 26 8 H 1S 0.38382 -0.39865 0.59516 -0.00971 0.01903 27 9 H 1S -0.14433 -0.39648 -0.69515 -0.00745 0.01684 28 10 H 1S 0.00257 -0.00106 -0.00025 0.00903 0.00543 29 11 H 1S -0.02224 0.00135 0.01236 -0.00851 0.05384 30 12 H 1S 0.05382 0.00733 -0.01924 0.00530 -0.02223 31 13 H 1S 0.00544 0.01366 -0.00214 -0.00498 0.00256 32 14 H 1S -0.00330 -0.00007 0.00161 0.00421 -0.02531 33 15 H 1S -0.02530 -0.00142 0.00860 0.00346 -0.00330 34 16 H 1S 0.01684 -0.01203 0.00265 0.55445 -0.14419 11 12 13 14 15 11 1PY 1.02275 12 1PZ -0.00816 1.11571 13 4 C 1S 0.01944 0.04803 1.12397 14 1PX 0.08584 0.17377 0.03118 0.98518 15 1PY -0.01736 -0.05798 0.03049 -0.00291 1.08812 16 1PZ -0.04993 -0.09423 0.03545 0.02437 -0.04793 17 5 C 1S -0.00068 0.00571 0.29853 -0.33401 -0.25609 18 1PX -0.02388 -0.00273 0.36410 0.19641 -0.34417 19 1PY 0.00599 0.00784 0.23881 -0.30666 -0.06646 20 1PZ 0.02095 0.00325 0.25178 -0.62761 -0.12768 21 6 C 1S -0.00012 -0.00548 -0.00276 0.00242 0.01311 22 1PX -0.02934 -0.08625 0.00709 0.00220 -0.01875 23 1PY -0.00578 -0.01108 -0.00748 0.02565 0.01552 24 1PZ 0.02465 0.06738 -0.01580 0.02079 0.00113 25 7 H 1S 0.39853 0.59526 -0.00043 0.02492 -0.00040 26 8 H 1S 0.01500 -0.01896 0.00897 0.03441 -0.01419 27 9 H 1S 0.01202 0.00265 0.00882 0.03340 -0.01341 28 10 H 1S -0.01367 -0.00214 0.01343 0.01322 -0.00996 29 11 H 1S -0.00735 -0.01923 0.00452 0.00086 -0.01641 30 12 H 1S -0.00135 0.01234 0.55217 0.24668 -0.30649 31 13 H 1S 0.00106 -0.00025 0.55287 0.07289 0.80672 32 14 H 1S 0.00143 0.00860 -0.01270 0.01419 0.00702 33 15 H 1S 0.00007 0.00160 0.03982 -0.05911 -0.02668 34 16 H 1S 0.39657 -0.69512 0.00666 0.01388 -0.00271 16 17 18 19 20 16 1PZ 1.07116 17 5 C 1S -0.27037 1.10056 18 1PX -0.51656 -0.05277 1.00956 19 1PY -0.18073 0.02899 -0.02693 0.99309 20 1PZ 0.07675 -0.03462 0.00523 -0.02304 1.05070 21 6 C 1S -0.00891 0.28491 -0.01664 -0.48757 0.03091 22 1PX 0.01477 -0.01652 0.36984 0.01345 -0.24244 23 1PY 0.00069 0.48758 -0.01372 -0.64803 0.01659 24 1PZ -0.01488 0.03086 -0.24249 -0.01645 0.31149 25 7 H 1S -0.01253 0.00801 -0.03162 0.00795 0.03352 26 8 H 1S -0.02080 0.00204 0.00866 -0.00212 -0.00719 27 9 H 1S -0.01841 0.00161 0.00247 0.00098 -0.00104 28 10 H 1S -0.00218 0.04892 -0.00309 -0.06705 0.00972 29 11 H 1S 0.00242 -0.01653 0.03883 0.01707 -0.03440 30 12 H 1S 0.70776 0.00167 -0.02993 -0.00606 0.00068 31 13 H 1S -0.10567 -0.01343 -0.01603 -0.00252 -0.00266 32 14 H 1S 0.02011 0.56720 -0.42543 0.38009 -0.56417 33 15 H 1S -0.02002 -0.01954 0.00766 0.01994 -0.01000 34 16 H 1S -0.01078 0.00072 -0.02823 0.00429 0.02078 21 22 23 24 25 21 6 C 1S 1.10056 22 1PX -0.05279 1.00957 23 1PY -0.02899 0.02693 0.99308 24 1PZ -0.03461 0.00523 0.02304 1.05070 25 7 H 1S 0.00203 0.00865 0.00212 -0.00719 0.86255 26 8 H 1S 0.00802 -0.03162 -0.00795 0.03354 -0.02606 27 9 H 1S 0.00072 -0.02823 -0.00428 0.02078 0.07692 28 10 H 1S -0.01343 -0.01604 0.00252 -0.00266 -0.00197 29 11 H 1S 0.00167 -0.02993 0.00607 0.00068 0.00585 30 12 H 1S -0.01653 0.03882 -0.01709 -0.03440 0.00610 31 13 H 1S 0.04892 -0.00307 0.06705 0.00971 0.00681 32 14 H 1S -0.01954 0.00766 -0.01995 -0.01000 0.00015 33 15 H 1S 0.56720 -0.42558 -0.38004 -0.56409 0.00247 34 16 H 1S 0.00161 0.00247 -0.00098 -0.00103 -0.01059 26 27 28 29 30 26 8 H 1S 0.86255 27 9 H 1S -0.01059 0.85614 28 10 H 1S 0.00681 0.00619 0.86534 29 11 H 1S 0.00609 0.00105 -0.00634 0.85079 30 12 H 1S 0.00585 0.00253 0.00060 0.04882 0.85080 31 13 H 1S -0.00197 -0.00233 0.00219 0.00060 -0.00635 32 14 H 1S 0.00247 0.00308 -0.01274 0.00759 0.07758 33 15 H 1S 0.00015 0.00670 -0.01991 0.07758 0.00759 34 16 H 1S 0.07691 -0.02616 -0.00233 0.00253 0.00106 31 32 33 34 31 13 H 1S 0.86534 32 14 H 1S -0.01991 0.86250 33 15 H 1S -0.01274 -0.01510 0.86250 34 16 H 1S 0.00619 0.00669 0.00308 0.85614 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.00000 0.98518 3 1PY 0.00000 0.00000 1.08813 4 1PZ 0.00000 0.00000 0.00000 1.07115 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11900 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.02284 7 1PY 0.00000 1.02275 8 1PZ 0.00000 0.00000 1.11573 9 3 C 1S 0.00000 0.00000 0.00000 1.11900 10 1PX 0.00000 0.00000 0.00000 0.00000 1.02286 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.02275 12 1PZ 0.00000 1.11571 13 4 C 1S 0.00000 0.00000 1.12397 14 1PX 0.00000 0.00000 0.00000 0.98518 15 1PY 0.00000 0.00000 0.00000 0.00000 1.08812 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.07116 17 5 C 1S 0.00000 1.10056 18 1PX 0.00000 0.00000 1.00956 19 1PY 0.00000 0.00000 0.00000 0.99309 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.05070 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10056 22 1PX 0.00000 1.00957 23 1PY 0.00000 0.00000 0.99308 24 1PZ 0.00000 0.00000 0.00000 1.05070 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86255 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.86255 27 9 H 1S 0.00000 0.85614 28 10 H 1S 0.00000 0.00000 0.86534 29 11 H 1S 0.00000 0.00000 0.00000 0.85079 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.85080 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.86534 32 14 H 1S 0.00000 0.86250 33 15 H 1S 0.00000 0.00000 0.86250 34 16 H 1S 0.00000 0.00000 0.00000 0.85614 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98518 3 1PY 1.08813 4 1PZ 1.07115 5 2 C 1S 1.11900 6 1PX 1.02284 7 1PY 1.02275 8 1PZ 1.11573 9 3 C 1S 1.11900 10 1PX 1.02286 11 1PY 1.02275 12 1PZ 1.11571 13 4 C 1S 1.12397 14 1PX 0.98518 15 1PY 1.08812 16 1PZ 1.07116 17 5 C 1S 1.10056 18 1PX 1.00956 19 1PY 0.99309 20 1PZ 1.05070 21 6 C 1S 1.10056 22 1PX 1.00957 23 1PY 0.99308 24 1PZ 1.05070 25 7 H 1S 0.86255 26 8 H 1S 0.86255 27 9 H 1S 0.85614 28 10 H 1S 0.86534 29 11 H 1S 0.85079 30 12 H 1S 0.85080 31 13 H 1S 0.86534 32 14 H 1S 0.86250 33 15 H 1S 0.86250 34 16 H 1S 0.85614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268431 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.280325 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.280330 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.268439 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.153901 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153914 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 0.862551 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862551 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856144 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865343 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.850794 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850798 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 13 H 0.865341 0.000000 0.000000 0.000000 14 H 0.000000 0.862497 0.000000 0.000000 15 H 0.000000 0.000000 0.862497 0.000000 16 H 0.000000 0.000000 0.000000 0.856145 Mulliken charges: 1 1 C -0.268431 2 C -0.280325 3 C -0.280330 4 C -0.268439 5 C -0.153901 6 C -0.153914 7 H 0.137449 8 H 0.137449 9 H 0.143856 10 H 0.134657 11 H 0.149206 12 H 0.149202 13 H 0.134659 14 H 0.137503 15 H 0.137503 16 H 0.143855 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015432 2 C 0.000980 3 C 0.000975 4 C 0.015422 5 C -0.016398 6 C -0.016411 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5317 Y= 0.0000 Z= 0.1478 Tot= 0.5519 N-N= 1.440475720034D+02 E-N=-2.461450786004D+02 KE=-2.102709733566D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057665 -1.075211 2 O -0.952669 -0.971435 3 O -0.926220 -0.941264 4 O -0.805964 -0.818324 5 O -0.751845 -0.777570 6 O -0.656492 -0.680200 7 O -0.619263 -0.613090 8 O -0.588258 -0.586489 9 O -0.530474 -0.499585 10 O -0.512342 -0.489806 11 O -0.501745 -0.505152 12 O -0.462294 -0.453825 13 O -0.461048 -0.480588 14 O -0.440220 -0.447712 15 O -0.429247 -0.457706 16 O -0.327550 -0.360863 17 O -0.325327 -0.354728 18 V 0.017323 -0.260068 19 V 0.030667 -0.254562 20 V 0.098264 -0.218325 21 V 0.184950 -0.168040 22 V 0.193658 -0.188135 23 V 0.209698 -0.151706 24 V 0.210097 -0.237065 25 V 0.216291 -0.211599 26 V 0.218229 -0.178886 27 V 0.224918 -0.243715 28 V 0.229012 -0.244548 29 V 0.234956 -0.245859 30 V 0.238252 -0.189009 31 V 0.239729 -0.207080 32 V 0.244454 -0.201748 33 V 0.244616 -0.228605 34 V 0.249275 -0.209639 Total kinetic energy from orbitals=-2.102709733566D+01 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 -0.000014345 0.000002585 0.000009278 2 6 -0.000001571 0.000016120 0.000000084 3 6 0.000015489 -0.000013648 0.000009321 4 6 -0.000014798 -0.000002411 -0.000004079 5 6 0.000009402 -0.000006178 -0.000002646 6 6 0.000007006 0.000002363 -0.000009459 7 1 -0.000012273 0.000000615 -0.000002659 8 1 0.000000943 0.000000361 0.000000563 9 1 -0.000001970 -0.000000166 -0.000001394 10 1 -0.000002305 -0.000001002 -0.000001512 11 1 0.000006040 0.000000310 0.000000470 12 1 0.000000981 0.000000614 -0.000002441 13 1 0.000001822 -0.000000022 0.000001625 14 1 0.000001643 -0.000000285 0.000000665 15 1 0.000000376 0.000000636 0.000000022 16 1 0.000003562 0.000000108 0.000002163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016120 RMS 0.000006188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013825 RMS 0.000003112 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 -- first step. ITU= 0 Eigenvalues --- 0.00923 0.01461 0.02168 0.02294 0.02476 Eigenvalues --- 0.03985 0.04518 0.04746 0.05045 0.05306 Eigenvalues --- 0.05372 0.06260 0.06892 0.07032 0.07580 Eigenvalues --- 0.07951 0.08080 0.08448 0.08709 0.08853 Eigenvalues --- 0.09013 0.10098 0.11223 0.15683 0.15818 Eigenvalues --- 0.19779 0.20032 0.20972 0.34851 0.34851 Eigenvalues --- 0.35330 0.35331 0.35595 0.35595 0.35658 Eigenvalues --- 0.35659 0.35763 0.35763 0.40886 0.45192 Eigenvalues --- 0.46882 0.49032 RFO step: Lambda= 0.00000000D+00 EMin= 9.23060343D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003362 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99611 0.00000 0.00000 -0.00005 -0.00005 3.99606 R2 2.60738 0.00001 0.00000 0.00003 0.00003 2.60740 R3 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R4 2.05142 0.00000 0.00000 0.00000 0.00000 2.05141 R5 2.61114 0.00001 0.00000 0.00002 0.00002 2.61117 R6 2.04620 0.00000 0.00000 0.00000 0.00000 2.04620 R7 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R8 3.99626 0.00000 0.00000 -0.00007 -0.00007 3.99618 R9 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R10 2.04720 0.00000 0.00000 0.00000 0.00000 2.04719 R11 2.60738 0.00001 0.00000 0.00002 0.00002 2.60740 R12 2.05141 0.00000 0.00000 -0.00001 -0.00001 2.05141 R13 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R14 2.66657 0.00001 0.00000 0.00002 0.00002 2.66659 R15 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R16 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 A1 1.74402 0.00000 0.00000 0.00000 0.00000 1.74402 A2 1.78144 0.00000 0.00000 -0.00003 -0.00003 1.78141 A3 1.52532 0.00000 0.00000 0.00005 0.00005 1.52537 A4 2.11111 0.00000 0.00000 0.00000 0.00000 2.11111 A5 2.12523 0.00000 0.00000 -0.00002 -0.00002 2.12521 A6 1.97859 0.00000 0.00000 0.00001 0.00001 1.97860 A7 1.91794 0.00000 0.00000 -0.00002 -0.00002 1.91792 A8 1.56401 0.00000 0.00000 0.00001 0.00001 1.56402 A9 1.57215 0.00000 0.00000 0.00000 0.00000 1.57215 A10 2.11011 0.00000 0.00000 0.00001 0.00001 2.11012 A11 2.10573 0.00000 0.00000 -0.00001 -0.00001 2.10572 A12 1.99323 0.00000 0.00000 0.00000 0.00000 1.99323 A13 1.91788 0.00000 0.00000 0.00002 0.00002 1.91789 A14 2.11015 0.00000 0.00000 -0.00001 -0.00001 2.11014 A15 2.10574 0.00000 0.00000 -0.00001 -0.00001 2.10573 A16 1.56383 0.00001 0.00000 0.00009 0.00009 1.56392 A17 1.57220 0.00000 0.00000 -0.00003 -0.00003 1.57217 A18 1.99326 0.00000 0.00000 -0.00001 -0.00001 1.99325 A19 1.74396 0.00000 0.00000 0.00003 0.00003 1.74399 A20 1.52546 0.00000 0.00000 -0.00002 -0.00002 1.52544 A21 1.78129 0.00000 0.00000 0.00003 0.00003 1.78132 A22 2.12522 0.00000 0.00000 -0.00002 -0.00002 2.12520 A23 2.11112 0.00000 0.00000 0.00001 0.00001 2.11112 A24 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A25 2.10686 0.00000 0.00000 -0.00002 -0.00002 2.10684 A26 2.09684 0.00000 0.00000 0.00001 0.00001 2.09685 A27 2.06545 0.00000 0.00000 0.00001 0.00001 2.06546 A28 2.10685 0.00000 0.00000 -0.00001 -0.00001 2.10684 A29 2.09684 0.00000 0.00000 0.00001 0.00001 2.09685 A30 2.06545 0.00000 0.00000 0.00001 0.00001 2.06546 D1 0.90886 0.00000 0.00000 0.00000 0.00000 0.90886 D2 3.05447 0.00000 0.00000 0.00002 0.00002 3.05449 D3 -1.23548 0.00000 0.00000 0.00001 0.00001 -1.23547 D4 3.08790 0.00000 0.00000 0.00000 0.00000 3.08790 D5 -1.04967 0.00000 0.00000 0.00001 0.00001 -1.04966 D6 0.94357 0.00000 0.00000 0.00001 0.00001 0.94357 D7 -1.21707 0.00000 0.00000 0.00002 0.00002 -1.21705 D8 0.92854 0.00000 0.00000 0.00003 0.00003 0.92857 D9 2.92178 0.00000 0.00000 0.00003 0.00003 2.92180 D10 -1.04060 0.00000 0.00000 -0.00004 -0.00004 -1.04065 D11 1.91877 0.00000 0.00000 -0.00001 -0.00001 1.91876 D12 -2.97163 0.00000 0.00000 -0.00001 -0.00001 -2.97163 D13 -0.01226 0.00000 0.00000 0.00003 0.00003 -0.01223 D14 0.58428 0.00000 0.00000 0.00002 0.00002 0.58430 D15 -2.73953 0.00000 0.00000 0.00005 0.00005 -2.73948 D16 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00005 D17 1.78013 0.00001 0.00000 0.00013 0.00013 1.78026 D18 -1.78867 0.00000 0.00000 0.00005 0.00005 -1.78862 D19 -1.78051 0.00000 0.00000 0.00000 0.00000 -1.78051 D20 -0.00031 0.00001 0.00000 0.00012 0.00012 -0.00020 D21 2.71407 0.00000 0.00000 0.00004 0.00004 2.71411 D22 1.78850 0.00000 0.00000 0.00000 0.00000 1.78850 D23 -2.71448 0.00001 0.00000 0.00012 0.00012 -2.71437 D24 -0.00010 0.00000 0.00000 0.00004 0.00004 -0.00006 D25 -0.90877 0.00000 0.00000 -0.00001 -0.00001 -0.90878 D26 1.21716 0.00000 0.00000 -0.00003 -0.00003 1.21713 D27 -3.08776 0.00000 0.00000 -0.00004 -0.00004 -3.08779 D28 -3.05434 0.00000 0.00000 -0.00004 -0.00004 -3.05438 D29 -0.92840 0.00000 0.00000 -0.00006 -0.00006 -0.92846 D30 1.04986 0.00000 0.00000 -0.00007 -0.00007 1.04980 D31 1.23559 0.00000 0.00000 -0.00003 -0.00003 1.23556 D32 -2.92166 0.00000 0.00000 -0.00005 -0.00005 -2.92171 D33 -0.94340 0.00000 0.00000 -0.00006 -0.00006 -0.94345 D34 1.04077 0.00000 0.00000 -0.00005 -0.00005 1.04072 D35 -1.91864 0.00000 0.00000 -0.00004 -0.00004 -1.91868 D36 -0.58425 0.00000 0.00000 -0.00004 -0.00004 -0.58429 D37 2.73952 0.00000 0.00000 -0.00003 -0.00003 2.73950 D38 2.97157 0.00000 0.00000 0.00000 0.00000 2.97158 D39 0.01216 0.00000 0.00000 0.00002 0.00002 0.01218 D40 -0.00016 0.00000 0.00000 0.00007 0.00007 -0.00009 D41 -2.96274 0.00000 0.00000 0.00004 0.00004 -2.96270 D42 2.96246 0.00000 0.00000 0.00006 0.00006 2.96252 D43 -0.00012 0.00000 0.00000 0.00003 0.00003 -0.00009 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000134 0.001800 YES RMS Displacement 0.000034 0.001200 YES Predicted change in Energy=-3.180572D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1146 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3798 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0819 -DE/DX = 0.0 ! ! R4 R(1,11) 1.0856 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3818 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0828 -DE/DX = 0.0 ! ! R7 R(2,9) 1.0833 -DE/DX = 0.0 ! ! R8 R(3,4) 2.1147 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0828 -DE/DX = 0.0 ! ! R10 R(3,16) 1.0833 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3798 -DE/DX = 0.0 ! ! R12 R(4,12) 1.0856 -DE/DX = 0.0 ! ! R13 R(4,13) 1.0819 -DE/DX = 0.0 ! ! R14 R(5,6) 1.4111 -DE/DX = 0.0 ! ! R15 R(5,14) 1.0897 -DE/DX = 0.0 ! ! R16 R(6,15) 1.0897 -DE/DX = 0.0 ! ! A1 A(2,1,6) 99.9247 -DE/DX = 0.0 ! ! A2 A(2,1,10) 102.069 -DE/DX = 0.0 ! ! A3 A(2,1,11) 87.3944 -DE/DX = 0.0 ! ! A4 A(6,1,10) 120.9576 -DE/DX = 0.0 ! ! A5 A(6,1,11) 121.7669 -DE/DX = 0.0 ! ! A6 A(10,1,11) 113.3647 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.8898 -DE/DX = 0.0 ! ! A8 A(1,2,8) 89.611 -DE/DX = 0.0 ! ! A9 A(1,2,9) 90.0774 -DE/DX = 0.0 ! ! A10 A(3,2,8) 120.9006 -DE/DX = 0.0 ! ! A11 A(3,2,9) 120.6494 -DE/DX = 0.0 ! ! A12 A(8,2,9) 114.2038 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.8863 -DE/DX = 0.0 ! ! A14 A(2,3,7) 120.9027 -DE/DX = 0.0 ! ! A15 A(2,3,16) 120.6501 -DE/DX = 0.0 ! ! A16 A(4,3,7) 89.6007 -DE/DX = 0.0 ! ! A17 A(4,3,16) 90.0805 -DE/DX = 0.0 ! ! A18 A(7,3,16) 114.2053 -DE/DX = 0.0 ! ! A19 A(3,4,5) 99.9217 -DE/DX = 0.0 ! ! A20 A(3,4,12) 87.4024 -DE/DX = 0.0 ! ! A21 A(3,4,13) 102.0605 -DE/DX = 0.0 ! ! A22 A(5,4,12) 121.7662 -DE/DX = 0.0 ! ! A23 A(5,4,13) 120.9582 -DE/DX = 0.0 ! ! A24 A(12,4,13) 113.3664 -DE/DX = 0.0 ! ! A25 A(4,5,6) 120.7142 -DE/DX = 0.0 ! ! A26 A(4,5,14) 120.14 -DE/DX = 0.0 ! ! A27 A(6,5,14) 118.3417 -DE/DX = 0.0 ! ! A28 A(1,6,5) 120.7135 -DE/DX = 0.0 ! ! A29 A(1,6,15) 120.1403 -DE/DX = 0.0 ! ! A30 A(5,6,15) 118.3417 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 52.0736 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 175.0083 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -70.7879 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 176.9239 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -60.1414 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) 54.0624 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) -69.733 -DE/DX = 0.0 ! ! D8 D(11,1,2,8) 53.2017 -DE/DX = 0.0 ! ! D9 D(11,1,2,9) 167.4055 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -59.6222 -DE/DX = 0.0 ! ! D11 D(2,1,6,15) 109.9372 -DE/DX = 0.0 ! ! D12 D(10,1,6,5) -170.2616 -DE/DX = 0.0 ! ! D13 D(10,1,6,15) -0.7022 -DE/DX = 0.0 ! ! D14 D(11,1,6,5) 33.477 -DE/DX = 0.0 ! ! D15 D(11,1,6,15) -156.9637 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -0.0037 -DE/DX = 0.0 ! ! D17 D(1,2,3,7) 101.9941 -DE/DX = 0.0 ! ! D18 D(1,2,3,16) -102.483 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) -102.0158 -DE/DX = 0.0 ! ! D20 D(8,2,3,7) -0.018 -DE/DX = 0.0 ! ! D21 D(8,2,3,16) 155.5049 -DE/DX = 0.0 ! ! D22 D(9,2,3,4) 102.4737 -DE/DX = 0.0 ! ! D23 D(9,2,3,7) -155.5285 -DE/DX = 0.0 ! ! D24 D(9,2,3,16) -0.0056 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -52.0688 -DE/DX = 0.0 ! ! D26 D(2,3,4,12) 69.7384 -DE/DX = 0.0 ! ! D27 D(2,3,4,13) -176.9155 -DE/DX = 0.0 ! ! D28 D(7,3,4,5) -175.0006 -DE/DX = 0.0 ! ! D29 D(7,3,4,12) -53.1934 -DE/DX = 0.0 ! ! D30 D(7,3,4,13) 60.1527 -DE/DX = 0.0 ! ! D31 D(16,3,4,5) 70.7941 -DE/DX = 0.0 ! ! D32 D(16,3,4,12) -167.3988 -DE/DX = 0.0 ! ! D33 D(16,3,4,13) -54.0526 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 59.6316 -DE/DX = 0.0 ! ! D35 D(3,4,5,14) -109.9301 -DE/DX = 0.0 ! ! D36 D(12,4,5,6) -33.4752 -DE/DX = 0.0 ! ! D37 D(12,4,5,14) 156.9632 -DE/DX = 0.0 ! ! D38 D(13,4,5,6) 170.2585 -DE/DX = 0.0 ! ! D39 D(13,4,5,14) 0.6969 -DE/DX = 0.0 ! ! D40 D(4,5,6,1) -0.0091 -DE/DX = 0.0 ! ! D41 D(4,5,6,15) -169.7523 -DE/DX = 0.0 ! ! D42 D(14,5,6,1) 169.7364 -DE/DX = 0.0 ! ! D43 D(14,5,6,15) -0.0069 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.284483 1.336207 0.000000 2 6 0 0.448411 0.616998 -0.763751 3 6 0 0.448230 -0.764759 -0.763711 4 6 0 2.284271 -1.484313 0.000008 5 6 0 3.164869 -0.779661 -0.794828 6 6 0 3.165041 0.631426 -0.794765 7 1 0 -0.079168 -1.320769 0.001234 8 1 0 -0.079098 1.173161 0.001019 9 1 0 0.612085 1.169214 -1.681289 10 1 0 2.170980 2.406647 -0.108799 11 1 0 1.968845 0.966249 0.970542 12 1 0 1.968860 -1.114352 0.970619 13 1 0 2.170455 -2.554707 -0.108902 14 1 0 3.750921 -1.296997 -1.553966 15 1 0 3.751310 1.148687 -1.553786 16 1 0 0.611668 -1.317083 -1.681225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.114648 0.000000 3 C 2.892946 1.381757 0.000000 4 C 2.820520 2.892960 2.114727 0.000000 5 C 2.425640 3.054630 2.716858 1.379765 0.000000 6 C 1.379764 2.716845 3.054727 2.425649 1.411087 7 H 3.556173 2.149066 1.082791 2.369091 3.383828 8 H 2.369198 1.082800 2.149051 3.556358 3.869135 9 H 2.377296 1.083332 2.146870 3.558675 3.331761 10 H 1.081925 2.568862 3.668050 3.894129 3.407493 11 H 1.085563 2.332695 2.883798 2.654559 2.755940 12 H 2.654611 2.883986 2.332902 1.085560 2.158532 13 H 3.894108 3.667966 2.568803 1.081924 2.147124 14 H 3.391020 3.897998 3.437375 2.144991 1.089672 15 H 2.144993 3.437439 3.898183 3.391042 2.153708 16 H 3.558760 2.146877 1.083331 2.377417 2.755605 6 7 8 9 10 6 C 0.000000 7 H 3.869053 0.000000 8 H 3.383960 2.493930 0.000000 9 H 2.755490 3.083623 1.818766 0.000000 10 H 2.147118 4.355330 2.568346 2.536556 0.000000 11 H 2.158541 3.219374 2.275271 2.985666 1.811238 12 H 2.755934 2.275244 3.219778 3.753416 3.688283 13 H 3.407500 2.568178 4.355407 4.332263 4.961354 14 H 2.153708 4.133859 4.815465 3.993833 4.278049 15 H 1.089671 4.815481 4.134011 3.141880 2.483524 16 H 3.331998 1.818773 3.083572 2.486297 4.332452 11 12 13 14 15 11 H 0.000000 12 H 2.080601 0.000000 13 H 3.688221 1.811251 0.000000 14 H 3.830303 3.095582 2.483529 0.000000 15 H 3.095593 3.830286 4.278074 2.445684 0.000000 16 H 3.753319 2.985858 2.536480 3.141896 3.994198 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379727 -1.410220 0.509714 2 6 0 1.456344 -0.691008 -0.254037 3 6 0 1.456523 0.690749 -0.253997 4 6 0 -0.379519 1.410300 0.509722 5 6 0 -1.260116 0.705647 -0.285114 6 6 0 -1.260286 -0.705440 -0.285051 7 1 0 1.983920 1.246760 0.510948 8 1 0 1.983854 -1.247170 0.510733 9 1 0 1.292671 -1.243224 -1.171575 10 1 0 -0.266222 -2.480660 0.400915 11 1 0 -0.064089 -1.040261 1.480256 12 1 0 -0.064108 1.040340 1.480333 13 1 0 -0.265705 2.480694 0.400812 14 1 0 -1.846169 1.222982 -1.044252 15 1 0 -1.846554 -1.222702 -1.044072 16 1 0 1.293084 1.243073 -1.171511 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991357 3.8663345 2.4557127 1|1| IMPERIAL COLLEGE-CHWS-121|FOpt|RPM6|ZDO|C6H10|WLT113|21-Feb-2017| 0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full g fprint||WLT_exercise 1_cyclohexene_frozen_TS_MOs_opt||0,1|C,2.28448283 ,1.33620688,0.|C,0.44841083,0.61699788,-0.763751|C,0.44822983,-0.76475 912,-0.763711|C,2.28427083,-1.48431312,0.000008|C,3.16486883,-0.779661 12,-0.794828|C,3.16504083,0.63142588,-0.794765|H,-0.07916817,-1.320769 12,0.001234|H,-0.07909817,1.17316088,0.001019|H,0.61208483,1.16921388, -1.681289|H,2.17097983,2.40664688,-0.108799|H,1.96884483,0.96624888,0. 970542|H,1.96885983,-1.11435212,0.970619|H,2.17045483,-2.55470712,-0.1 08902|H,3.75092083,-1.29699712,-1.553966|H,3.75130983,1.14868688,-1.55 3786|H,0.61166783,-1.31708312,-1.681225||Version=EM64W-G09RevD.01|Stat e=1-A|HF=0.1128602|RMSD=6.930e-009|RMSF=6.188e-006|Dipole=-0.2091946,0 .0000161,0.0581612|PG=C01 [X(C6H10)]||@ A COMPLEXITY IS MERELY A DISARRANGEMENT OF SIMPLICITIES. -- G. O. ABELL IN "EXPLORATION OF THE UNIVERSE" Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 21 14:54:20 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_MOs_opt.chk" -------------------------------------------- WLT_exercise 1_cyclohexene_frozen_TS_MOs_opt -------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.28448283,1.33620688,0. C,0,0.44841083,0.61699788,-0.763751 C,0,0.44822983,-0.76475912,-0.763711 C,0,2.28427083,-1.48431312,0.000008 C,0,3.16486883,-0.77966112,-0.794828 C,0,3.16504083,0.63142588,-0.794765 H,0,-0.07916817,-1.32076912,0.001234 H,0,-0.07909817,1.17316088,0.001019 H,0,0.61208483,1.16921388,-1.681289 H,0,2.17097983,2.40664688,-0.108799 H,0,1.96884483,0.96624888,0.970542 H,0,1.96885983,-1.11435212,0.970619 H,0,2.17045483,-2.55470712,-0.108902 H,0,3.75092083,-1.29699712,-1.553966 H,0,3.75130983,1.14868688,-1.553786 H,0,0.61166783,-1.31708312,-1.681225 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1146 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3798 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0819 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.0856 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3818 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0828 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.0833 calculate D2E/DX2 analytically ! ! R8 R(3,4) 2.1147 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.0828 calculate D2E/DX2 analytically ! ! R10 R(3,16) 1.0833 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3798 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.0856 calculate D2E/DX2 analytically ! ! R13 R(4,13) 1.0819 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.4111 calculate D2E/DX2 analytically ! ! R15 R(5,14) 1.0897 calculate D2E/DX2 analytically ! ! R16 R(6,15) 1.0897 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 99.9247 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 102.069 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 87.3944 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 120.9576 calculate D2E/DX2 analytically ! ! A5 A(6,1,11) 121.7669 calculate D2E/DX2 analytically ! ! A6 A(10,1,11) 113.3647 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.8898 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 89.611 calculate D2E/DX2 analytically ! ! A9 A(1,2,9) 90.0774 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 120.9006 calculate D2E/DX2 analytically ! ! A11 A(3,2,9) 120.6494 calculate D2E/DX2 analytically ! ! A12 A(8,2,9) 114.2038 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 109.8863 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 120.9027 calculate D2E/DX2 analytically ! ! A15 A(2,3,16) 120.6501 calculate D2E/DX2 analytically ! ! A16 A(4,3,7) 89.6007 calculate D2E/DX2 analytically ! ! A17 A(4,3,16) 90.0805 calculate D2E/DX2 analytically ! ! A18 A(7,3,16) 114.2053 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 99.9217 calculate D2E/DX2 analytically ! ! A20 A(3,4,12) 87.4024 calculate D2E/DX2 analytically ! ! A21 A(3,4,13) 102.0605 calculate D2E/DX2 analytically ! ! A22 A(5,4,12) 121.7662 calculate D2E/DX2 analytically ! ! A23 A(5,4,13) 120.9582 calculate D2E/DX2 analytically ! ! A24 A(12,4,13) 113.3664 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 120.7142 calculate D2E/DX2 analytically ! ! A26 A(4,5,14) 120.14 calculate D2E/DX2 analytically ! ! A27 A(6,5,14) 118.3417 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 120.7135 calculate D2E/DX2 analytically ! ! A29 A(1,6,15) 120.1403 calculate D2E/DX2 analytically ! ! A30 A(5,6,15) 118.3417 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 52.0736 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 175.0083 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,9) -70.7879 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 176.9239 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,8) -60.1414 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,9) 54.0624 calculate D2E/DX2 analytically ! ! D7 D(11,1,2,3) -69.733 calculate D2E/DX2 analytically ! ! D8 D(11,1,2,8) 53.2017 calculate D2E/DX2 analytically ! ! D9 D(11,1,2,9) 167.4055 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -59.6222 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,15) 109.9372 calculate D2E/DX2 analytically ! ! D12 D(10,1,6,5) -170.2616 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,15) -0.7022 calculate D2E/DX2 analytically ! ! D14 D(11,1,6,5) 33.477 calculate D2E/DX2 analytically ! ! D15 D(11,1,6,15) -156.9637 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -0.0037 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,7) 101.9941 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,16) -102.483 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) -102.0158 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,7) -0.018 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,16) 155.5049 calculate D2E/DX2 analytically ! ! D22 D(9,2,3,4) 102.4737 calculate D2E/DX2 analytically ! ! D23 D(9,2,3,7) -155.5285 calculate D2E/DX2 analytically ! ! D24 D(9,2,3,16) -0.0056 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -52.0688 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,12) 69.7384 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,13) -176.9155 calculate D2E/DX2 analytically ! ! D28 D(7,3,4,5) -175.0006 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,12) -53.1934 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,13) 60.1527 calculate D2E/DX2 analytically ! ! D31 D(16,3,4,5) 70.7941 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,12) -167.3988 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,13) -54.0526 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) 59.6316 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,14) -109.9301 calculate D2E/DX2 analytically ! ! D36 D(12,4,5,6) -33.4752 calculate D2E/DX2 analytically ! ! D37 D(12,4,5,14) 156.9632 calculate D2E/DX2 analytically ! ! D38 D(13,4,5,6) 170.2585 calculate D2E/DX2 analytically ! ! D39 D(13,4,5,14) 0.6969 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,1) -0.0091 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,15) -169.7523 calculate D2E/DX2 analytically ! ! D42 D(14,5,6,1) 169.7364 calculate D2E/DX2 analytically ! ! D43 D(14,5,6,15) -0.0069 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.284483 1.336207 0.000000 2 6 0 0.448411 0.616998 -0.763751 3 6 0 0.448230 -0.764759 -0.763711 4 6 0 2.284271 -1.484313 0.000008 5 6 0 3.164869 -0.779661 -0.794828 6 6 0 3.165041 0.631426 -0.794765 7 1 0 -0.079168 -1.320769 0.001234 8 1 0 -0.079098 1.173161 0.001019 9 1 0 0.612085 1.169214 -1.681289 10 1 0 2.170980 2.406647 -0.108799 11 1 0 1.968845 0.966249 0.970542 12 1 0 1.968860 -1.114352 0.970619 13 1 0 2.170455 -2.554707 -0.108902 14 1 0 3.750921 -1.296997 -1.553966 15 1 0 3.751310 1.148687 -1.553786 16 1 0 0.611668 -1.317083 -1.681225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.114648 0.000000 3 C 2.892946 1.381757 0.000000 4 C 2.820520 2.892960 2.114727 0.000000 5 C 2.425640 3.054630 2.716858 1.379765 0.000000 6 C 1.379764 2.716845 3.054727 2.425649 1.411087 7 H 3.556173 2.149066 1.082791 2.369091 3.383828 8 H 2.369198 1.082800 2.149051 3.556358 3.869135 9 H 2.377296 1.083332 2.146870 3.558675 3.331761 10 H 1.081925 2.568862 3.668050 3.894129 3.407493 11 H 1.085563 2.332695 2.883798 2.654559 2.755940 12 H 2.654611 2.883986 2.332902 1.085560 2.158532 13 H 3.894108 3.667966 2.568803 1.081924 2.147124 14 H 3.391020 3.897998 3.437375 2.144991 1.089672 15 H 2.144993 3.437439 3.898183 3.391042 2.153708 16 H 3.558760 2.146877 1.083331 2.377417 2.755605 6 7 8 9 10 6 C 0.000000 7 H 3.869053 0.000000 8 H 3.383960 2.493930 0.000000 9 H 2.755490 3.083623 1.818766 0.000000 10 H 2.147118 4.355330 2.568346 2.536556 0.000000 11 H 2.158541 3.219374 2.275271 2.985666 1.811238 12 H 2.755934 2.275244 3.219778 3.753416 3.688283 13 H 3.407500 2.568178 4.355407 4.332263 4.961354 14 H 2.153708 4.133859 4.815465 3.993833 4.278049 15 H 1.089671 4.815481 4.134011 3.141880 2.483524 16 H 3.331998 1.818773 3.083572 2.486297 4.332452 11 12 13 14 15 11 H 0.000000 12 H 2.080601 0.000000 13 H 3.688221 1.811251 0.000000 14 H 3.830303 3.095582 2.483529 0.000000 15 H 3.095593 3.830286 4.278074 2.445684 0.000000 16 H 3.753319 2.985858 2.536480 3.141896 3.994198 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379727 -1.410220 0.509714 2 6 0 1.456344 -0.691008 -0.254037 3 6 0 1.456523 0.690749 -0.253997 4 6 0 -0.379519 1.410300 0.509722 5 6 0 -1.260116 0.705647 -0.285114 6 6 0 -1.260286 -0.705440 -0.285051 7 1 0 1.983920 1.246760 0.510948 8 1 0 1.983854 -1.247170 0.510733 9 1 0 1.292671 -1.243224 -1.171575 10 1 0 -0.266222 -2.480660 0.400915 11 1 0 -0.064089 -1.040261 1.480256 12 1 0 -0.064108 1.040340 1.480333 13 1 0 -0.265705 2.480694 0.400812 14 1 0 -1.846169 1.222982 -1.044252 15 1 0 -1.846554 -1.222702 -1.044072 16 1 0 1.293084 1.243073 -1.171511 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991357 3.8663345 2.4557127 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.717579314320 -2.664929275769 0.963219496369 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.752091714548 -1.305815588005 -0.480060727349 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.752429506423 1.305326724746 -0.479985138304 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -0.717187364769 2.665081077202 0.963234614178 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 C5 Shell 5 SP 6 bf 17 - 20 -2.381274251306 1.333479070597 -0.538787746381 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 C6 Shell 6 SP 6 bf 21 - 24 -2.381594945464 -1.333088909604 -0.538668693634 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 25 - 25 3.749065579863 2.356034973506 0.965551418417 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 3.748940967240 -2.356809721290 0.965145127298 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 H9 Shell 9 S 6 bf 27 - 27 2.442794377400 -2.349353097458 -2.213956263865 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 28 - 28 -0.503086437726 -4.687767368459 0.757619182837 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -0.121111074717 -1.965809004593 2.797278076832 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 H12 Shell 12 S 6 bf 30 - 30 -0.121145817934 1.965957077164 2.797423585744 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 31 - 31 -0.502109586421 4.687832941439 0.757424541045 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -3.488753621613 2.311100627316 -1.973350663447 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -3.489481205216 -2.310572341455 -1.973010512743 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 2.443574748460 2.349067318833 -2.213835321392 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0475720034 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_TS_MOs_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860184292 A.U. after 2 cycles NFock= 1 Conv=0.82D-09 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.47D-07 Max=1.94D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=3.97D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.75D-09 Max=3.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05767 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50174 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05767 -0.95267 -0.92622 -0.80596 -0.75184 1 1 C 1S 0.34936 -0.08929 -0.47058 0.36868 0.04134 2 1PX -0.04146 0.11784 0.05603 0.05846 -0.16480 3 1PY 0.09846 -0.03983 0.01112 -0.08495 0.02308 4 1PZ -0.05785 0.03547 0.05756 0.12102 -0.05068 5 2 C 1S 0.27705 0.50617 -0.11935 -0.12802 -0.40899 6 1PX -0.04592 0.04487 0.03283 -0.05739 -0.03692 7 1PY 0.06286 0.14401 0.08517 -0.08315 0.27843 8 1PZ 0.01257 -0.00509 -0.01093 0.06221 0.00321 9 3 C 1S 0.27704 0.50617 0.11938 -0.12802 0.40900 10 1PX -0.04594 0.04483 -0.03281 -0.05737 0.03698 11 1PY -0.06285 -0.14402 0.08517 0.08316 0.27843 12 1PZ 0.01256 -0.00510 0.01093 0.06221 -0.00317 13 4 C 1S 0.34935 -0.08932 0.47058 0.36868 -0.04134 14 1PX -0.04147 0.11784 -0.05602 0.05847 0.16478 15 1PY -0.09845 0.03981 0.01113 0.08494 0.02307 16 1PZ -0.05785 0.03548 -0.05757 0.12102 0.05070 17 5 C 1S 0.42077 -0.30404 0.28783 -0.26961 -0.18320 18 1PX 0.08917 0.01586 0.08313 0.14990 0.01601 19 1PY -0.06852 0.06944 0.20465 0.20394 -0.12115 20 1PZ 0.05900 -0.01162 0.06470 0.17738 -0.00871 21 6 C 1S 0.42077 -0.30403 -0.28784 -0.26960 0.18321 22 1PX 0.08919 0.01584 -0.08309 0.14987 -0.01604 23 1PY 0.06851 -0.06945 0.20466 -0.20396 -0.12115 24 1PZ 0.05899 -0.01161 -0.06470 0.17739 0.00871 25 7 H 1S 0.11321 0.21068 0.07935 -0.01903 0.28971 26 8 H 1S 0.11321 0.21069 -0.07933 -0.01904 -0.28970 27 9 H 1S 0.11892 0.19663 -0.08207 -0.05943 -0.27195 28 10 H 1S 0.12145 -0.01628 -0.22680 0.21652 -0.00734 29 11 H 1S 0.16153 -0.00773 -0.17524 0.23629 -0.03397 30 12 H 1S 0.16152 -0.00776 0.17525 0.23629 0.03396 31 13 H 1S 0.12145 -0.01629 0.22681 0.21652 0.00735 32 14 H 1S 0.13872 -0.12363 0.13518 -0.18305 -0.11911 33 15 H 1S 0.13872 -0.12363 -0.13519 -0.18304 0.11912 34 16 H 1S 0.11892 0.19663 0.08208 -0.05943 0.27195 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51234 1 1 C 1S 0.23980 0.06010 -0.00924 -0.00422 0.02877 2 1PX 0.14989 -0.01554 0.08313 0.24091 0.00977 3 1PY -0.11919 -0.34622 -0.09875 -0.04818 -0.04910 4 1PZ 0.25302 -0.15535 0.15882 0.30679 0.14790 5 2 C 1S -0.14380 0.01035 -0.00305 -0.02075 0.02207 6 1PX -0.03183 0.00560 0.20019 -0.10984 -0.11565 7 1PY 0.09366 -0.09572 -0.04471 -0.19083 0.56138 8 1PZ 0.04974 -0.13629 0.42616 -0.22205 -0.02991 9 3 C 1S 0.14380 0.01034 -0.00306 -0.02074 0.02208 10 1PX 0.03184 0.00562 0.20016 -0.10977 -0.11577 11 1PY 0.09366 0.09572 0.04463 0.19088 -0.56135 12 1PZ -0.04971 -0.13629 0.42618 -0.22206 -0.02997 13 4 C 1S -0.23980 0.06010 -0.00923 -0.00422 0.02879 14 1PX -0.14988 -0.01545 0.08313 0.24086 0.00975 15 1PY -0.11917 0.34622 0.09873 0.04815 0.04900 16 1PZ -0.25304 -0.15538 0.15882 0.30684 0.14791 17 5 C 1S 0.28060 0.00137 0.02506 -0.01989 -0.01978 18 1PX -0.07042 -0.13019 -0.20766 -0.18649 -0.14027 19 1PY 0.16664 0.29724 -0.03800 -0.28610 0.05527 20 1PZ -0.11742 -0.23167 -0.13234 -0.16007 -0.07084 21 6 C 1S -0.28060 0.00137 0.02506 -0.01990 -0.01978 22 1PX 0.07048 -0.13027 -0.20767 -0.18643 -0.14033 23 1PY 0.16662 -0.29723 0.03804 0.28614 -0.05525 24 1PZ 0.11739 -0.23164 -0.13234 -0.16008 -0.07087 25 7 H 1S 0.07764 -0.02119 0.28216 -0.07454 -0.25521 26 8 H 1S -0.07765 -0.02117 0.28216 -0.07455 -0.25521 27 9 H 1S -0.12475 0.11915 -0.24207 0.19877 -0.17005 28 10 H 1S 0.18742 0.26312 0.05772 0.03526 0.03394 29 11 H 1S 0.24393 -0.14805 0.10464 0.23684 0.10530 30 12 H 1S -0.24394 -0.14805 0.10463 0.23685 0.10534 31 13 H 1S -0.18741 0.26313 0.05771 0.03525 0.03386 32 14 H 1S 0.25961 0.24392 0.13831 0.04719 0.10221 33 15 H 1S -0.25960 0.24392 0.13832 0.04718 0.10225 34 16 H 1S 0.12474 0.11914 -0.24207 0.19877 -0.17004 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46229 -0.46105 -0.44022 -0.42925 1 1 C 1S 0.05074 0.00731 0.05265 0.00575 0.01052 2 1PX -0.08735 0.31230 -0.11565 -0.07433 -0.10586 3 1PY 0.48470 -0.04651 -0.01107 -0.32992 -0.05677 4 1PZ 0.11760 -0.22794 -0.29336 -0.03749 -0.23681 5 2 C 1S 0.02235 -0.01003 0.00115 0.00357 0.00033 6 1PX 0.00020 -0.30400 -0.11742 0.16845 0.15842 7 1PY -0.00347 0.03417 -0.00202 0.10863 -0.00101 8 1PZ 0.04551 0.18785 -0.27090 -0.04916 0.37585 9 3 C 1S -0.02236 -0.01005 -0.00103 0.00358 -0.00035 10 1PX -0.00034 -0.30256 0.12085 0.16834 -0.15856 11 1PY -0.00359 -0.03414 -0.00166 -0.10867 -0.00092 12 1PZ -0.04543 0.19116 0.26875 -0.04931 -0.37575 13 4 C 1S -0.05073 0.00673 -0.05274 0.00572 -0.01050 14 1PX 0.08760 0.31356 0.11199 -0.07411 0.10605 15 1PY 0.48468 0.04614 -0.01171 0.32991 -0.05700 16 1PZ -0.11766 -0.22457 0.29602 -0.03728 0.23674 17 5 C 1S -0.06368 -0.02271 0.06570 0.04698 0.02026 18 1PX -0.14272 0.28324 -0.25280 -0.04248 -0.14702 19 1PY 0.00403 -0.18469 0.02657 -0.38707 -0.00529 20 1PZ -0.20141 -0.27729 -0.20516 0.19832 -0.13774 21 6 C 1S 0.06367 -0.02348 -0.06546 0.04694 -0.02031 22 1PX 0.14282 0.28602 0.24954 -0.04217 0.14732 23 1PY 0.00407 0.18489 0.02425 0.38710 -0.00547 24 1PZ 0.20125 -0.27511 0.20825 0.19849 0.13736 25 7 H 1S -0.03500 -0.02373 0.20559 -0.00891 -0.28239 26 8 H 1S 0.03494 -0.02630 -0.20529 -0.00876 0.28239 27 9 H 1S -0.02452 -0.09044 0.20031 -0.03139 -0.27946 28 10 H 1S -0.34734 0.08527 0.05326 0.26973 0.06249 29 11 H 1S 0.18669 -0.09239 -0.19990 -0.15860 -0.18447 30 12 H 1S -0.18669 -0.09009 0.20100 -0.15841 0.18456 31 13 H 1S 0.34736 0.08457 -0.05434 0.26968 -0.06264 32 14 H 1S 0.12694 -0.05294 0.27298 -0.22237 0.16197 33 15 H 1S -0.12693 -0.05594 -0.27227 -0.22260 -0.16184 34 16 H 1S 0.02444 -0.09293 -0.19925 -0.03127 0.27941 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03067 0.09826 1 1 C 1S -0.05747 0.04456 0.08130 0.01824 0.04926 2 1PX -0.46793 0.03599 0.47981 -0.03006 0.34801 3 1PY -0.15993 0.03851 0.14462 0.00649 0.09816 4 1PZ 0.26450 0.04212 -0.28367 0.02142 -0.17994 5 2 C 1S 0.02543 -0.07518 -0.04535 -0.07014 -0.05850 6 1PX 0.21877 0.47693 0.21397 0.48722 0.34849 7 1PY -0.02257 0.09999 0.04211 0.07027 0.05629 8 1PZ -0.10924 -0.18563 -0.09079 -0.19702 -0.14648 9 3 C 1S -0.02569 -0.07506 -0.04538 0.07008 0.05847 10 1PX -0.21724 0.47770 0.21431 -0.48712 -0.34848 11 1PY -0.02284 -0.10001 -0.04220 0.07032 0.05634 12 1PZ 0.10859 -0.18586 -0.09090 0.19689 0.14640 13 4 C 1S 0.05759 0.04437 0.08129 -0.01818 -0.04925 14 1PX 0.46807 0.03441 0.47983 0.03036 -0.34795 15 1PY -0.16020 -0.03797 -0.14477 0.00637 0.09826 16 1PZ -0.26428 0.04293 -0.28359 -0.02160 0.17987 17 5 C 1S 0.00047 -0.00637 0.00425 0.01677 -0.05368 18 1PX 0.20715 0.34150 -0.22880 -0.34374 0.30371 19 1PY -0.03535 -0.02183 0.04738 0.00935 -0.00294 20 1PZ -0.25460 -0.29618 0.20892 0.29255 -0.29850 21 6 C 1S -0.00049 -0.00637 0.00426 -0.01677 0.05368 22 1PX -0.20599 0.34213 -0.22897 0.34356 -0.30367 23 1PY -0.03522 0.02184 -0.04731 0.00922 -0.00285 24 1PZ 0.25363 -0.29709 0.20911 -0.29247 0.29856 25 7 H 1S -0.05222 -0.00997 -0.04854 -0.04304 0.00082 26 8 H 1S 0.05220 -0.01020 -0.04858 0.04306 -0.00078 27 9 H 1S 0.07562 -0.02359 -0.04275 0.03125 0.00193 28 10 H 1S 0.04131 -0.00880 -0.00710 0.00185 0.02128 29 11 H 1S -0.00645 0.09708 -0.01204 0.07276 -0.01733 30 12 H 1S 0.00678 0.09701 -0.01200 -0.07275 0.01734 31 13 H 1S -0.04134 -0.00865 -0.00708 -0.00186 -0.02129 32 14 H 1S 0.05376 0.00654 0.03356 -0.01098 0.00102 33 15 H 1S -0.05372 0.00676 0.03354 0.01098 -0.00100 34 16 H 1S -0.07570 -0.02340 -0.04273 -0.03130 -0.00197 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S 0.03957 -0.14401 -0.02922 -0.01868 0.14534 2 1PX -0.13001 0.22020 0.00107 0.00919 -0.10927 3 1PY 0.22596 -0.08928 0.00195 -0.04003 0.40401 4 1PZ -0.02702 0.31188 -0.00551 -0.01832 0.07996 5 2 C 1S 0.01088 0.00309 0.20515 -0.02495 0.01619 6 1PX -0.00023 -0.01143 -0.06811 -0.17220 -0.00052 7 1PY 0.02360 -0.00186 0.62750 0.02129 -0.01624 8 1PZ 0.00048 -0.00453 0.02601 -0.39930 -0.04778 9 3 C 1S -0.01088 0.00308 -0.20517 -0.02492 0.01621 10 1PX 0.00023 -0.01142 0.06823 -0.17208 -0.00051 11 1PY 0.02360 0.00186 0.62748 -0.02132 0.01617 12 1PZ -0.00049 -0.00453 -0.02602 -0.39933 -0.04775 13 4 C 1S -0.03956 -0.14402 0.02921 -0.01873 0.14538 14 1PX 0.13006 0.22020 -0.00108 0.00923 -0.10945 15 1PY 0.22592 0.08927 0.00190 0.04004 -0.40398 16 1PZ 0.02701 0.31192 0.00550 -0.01832 0.07988 17 5 C 1S -0.14338 0.07215 0.00621 0.02416 -0.24201 18 1PX 0.05721 0.29666 0.00660 0.00119 -0.07234 19 1PY 0.56921 0.06225 -0.03704 0.01725 -0.15070 20 1PZ 0.04734 0.29523 -0.00635 0.00461 -0.06974 21 6 C 1S 0.14337 0.07213 -0.00624 0.02409 -0.24193 22 1PX -0.05710 0.29669 -0.00662 0.00118 -0.07225 23 1PY 0.56922 -0.06228 -0.03703 -0.01726 0.15068 24 1PZ -0.04740 0.29516 0.00635 0.00459 -0.06969 25 7 H 1S -0.00907 0.00538 -0.16543 0.41242 0.02803 26 8 H 1S 0.00908 0.00537 0.16551 0.41241 0.02803 27 9 H 1S 0.00328 -0.00747 0.16664 -0.36574 -0.06342 28 10 H 1S 0.24693 0.04557 0.02661 -0.02829 0.29826 29 11 H 1S -0.07520 -0.20587 0.01954 0.03867 -0.28609 30 12 H 1S 0.07520 -0.20589 -0.01955 0.03869 -0.28602 31 13 H 1S -0.24693 0.04557 -0.02656 -0.02826 0.29822 32 14 H 1S -0.11079 0.31075 0.01452 -0.02080 0.16608 33 15 H 1S 0.11079 0.31076 -0.01451 -0.02077 0.16607 34 16 H 1S -0.00329 -0.00746 -0.16668 -0.36570 -0.06338 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23496 0.23825 1 1 C 1S -0.21333 -0.16691 0.39966 0.00833 -0.18663 2 1PX 0.23203 -0.01933 0.04584 -0.01074 -0.05081 3 1PY -0.03876 -0.11582 -0.14265 -0.01537 0.36978 4 1PZ 0.34143 -0.15111 0.14482 0.01123 0.00778 5 2 C 1S -0.00713 -0.08900 0.09916 0.47080 -0.02680 6 1PX -0.01920 -0.03853 0.02248 0.13200 0.00497 7 1PY -0.00769 -0.02379 -0.06790 0.03105 -0.04028 8 1PZ 0.00275 -0.01455 -0.01959 0.06230 0.02914 9 3 C 1S 0.00715 0.08900 0.09926 -0.47076 0.02683 10 1PX 0.01919 0.03850 0.02252 -0.13195 -0.00497 11 1PY -0.00768 -0.02380 0.06793 0.03111 -0.04025 12 1PZ -0.00277 0.01452 -0.01958 -0.06235 -0.02915 13 4 C 1S 0.21330 0.16697 0.39966 -0.00825 0.18656 14 1PX -0.23194 0.01927 0.04588 0.01076 0.05093 15 1PY -0.03861 -0.11580 0.14270 -0.01536 0.36973 16 1PZ -0.34147 0.15113 0.14481 -0.01117 -0.00779 17 5 C 1S -0.35212 -0.34036 -0.00622 -0.07378 0.15148 18 1PX -0.24865 0.13154 -0.05830 0.04253 0.07859 19 1PY -0.03115 0.05531 -0.03319 -0.00475 -0.28447 20 1PZ -0.17395 0.15559 -0.08054 0.07037 0.10164 21 6 C 1S 0.35219 0.34033 -0.00631 0.07382 -0.15141 22 1PX 0.24869 -0.13155 -0.05830 -0.04256 -0.07868 23 1PY -0.03123 0.05535 0.03316 -0.00477 -0.28452 24 1PZ 0.17396 -0.15559 -0.08051 -0.07041 -0.10163 25 7 H 1S -0.00310 -0.07167 -0.07826 0.40771 0.02321 26 8 H 1S 0.00311 0.07171 -0.07817 -0.40772 -0.02324 27 9 H 1S 0.00438 0.03594 -0.10349 -0.25305 0.01886 28 10 H 1S 0.14850 -0.00136 -0.38440 -0.00015 0.43427 29 11 H 1S -0.20150 0.31410 -0.32122 0.00300 0.02469 30 12 H 1S 0.20155 -0.31414 -0.32121 -0.00310 -0.02468 31 13 H 1S -0.14860 0.00131 -0.38444 0.00008 -0.43419 32 14 H 1S 0.04812 0.39977 -0.05181 0.11424 0.11022 33 15 H 1S -0.04815 -0.39975 -0.05174 -0.11431 -0.11030 34 16 H 1S -0.00442 -0.03597 -0.10358 0.25300 -0.01889 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S 0.09240 0.00203 0.10168 -0.31167 2 1PX -0.12668 -0.00423 0.04624 -0.02349 3 1PY -0.14315 0.02446 0.01106 -0.08962 4 1PZ -0.22870 0.01091 0.05681 -0.17359 5 2 C 1S -0.04502 0.10442 -0.36014 0.06480 6 1PX -0.00376 -0.16444 -0.05081 -0.01034 7 1PY 0.03319 0.00770 0.27287 -0.01621 8 1PZ 0.00747 -0.45073 0.05149 0.00117 9 3 C 1S -0.04509 -0.11075 -0.35825 -0.06476 10 1PX -0.00378 0.16347 -0.05374 0.01034 11 1PY -0.03319 0.00282 -0.27298 -0.01617 12 1PZ 0.00745 0.45161 0.04348 -0.00120 13 4 C 1S 0.09241 -0.00023 0.10177 0.31166 14 1PX -0.12660 0.00506 0.04614 0.02343 15 1PY 0.14325 0.02429 -0.01147 -0.08961 16 1PZ -0.22876 -0.00990 0.05700 0.17357 17 5 C 1S -0.29819 0.01283 0.01745 0.06276 18 1PX 0.06804 0.00994 -0.03863 -0.19797 19 1PY -0.24350 -0.02357 0.01515 0.05206 20 1PZ 0.12825 0.01370 -0.02879 -0.26132 21 6 C 1S -0.29823 -0.01250 0.01766 -0.06279 22 1PX 0.06809 -0.01062 -0.03842 0.19801 23 1PY 0.24342 -0.02384 -0.01475 0.05206 24 1PZ 0.12817 -0.01421 -0.02850 0.26131 25 7 H 1S 0.04084 -0.26814 0.33381 0.05598 26 8 H 1S 0.04078 0.27397 0.32900 -0.05600 27 9 H 1S 0.04558 -0.42300 0.37798 -0.05668 28 10 H 1S -0.19911 0.02383 -0.06185 0.10419 29 11 H 1S 0.17198 -0.01705 -0.12819 0.38436 30 12 H 1S 0.17202 0.01479 -0.12851 -0.38433 31 13 H 1S -0.19920 -0.02495 -0.06148 -0.10419 32 14 H 1S 0.39641 0.01042 -0.05142 -0.28377 33 15 H 1S 0.39638 -0.01134 -0.05119 0.28381 34 16 H 1S 0.04562 0.42962 0.37047 0.05662 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.03118 0.98518 3 1PY -0.03049 0.00294 1.08813 4 1PZ 0.03544 0.02439 0.04793 1.07115 5 2 C 1S 0.01374 0.10903 0.04825 -0.06672 1.11900 6 1PX -0.13456 -0.39985 -0.14904 0.22203 0.01111 7 1PY -0.01943 -0.08577 -0.01731 0.04991 -0.05838 8 1PZ 0.04805 0.17383 0.05796 -0.09429 -0.00607 9 3 C 1S -0.00427 0.00868 -0.00408 -0.01255 0.30558 10 1PX 0.03245 0.00867 0.00738 0.01817 -0.07406 11 1PY -0.00092 0.02250 0.01017 -0.01456 -0.49431 12 1PZ -0.01397 -0.00303 -0.00281 -0.00979 0.03025 13 4 C 1S -0.03375 -0.04138 -0.02945 0.01850 -0.00427 14 1PX -0.04139 -0.22931 -0.07222 0.12798 0.00869 15 1PY 0.02947 0.07227 0.02696 -0.04461 0.00408 16 1PZ 0.01851 0.12792 0.04456 -0.11507 -0.01254 17 5 C 1S -0.00276 0.00241 -0.01311 -0.00890 -0.00625 18 1PX 0.00709 0.00220 0.01877 0.01477 -0.03934 19 1PY 0.00748 -0.02565 0.01552 -0.00069 0.00580 20 1PZ -0.01580 0.02080 -0.00114 -0.01489 0.02949 21 6 C 1S 0.29853 -0.33400 0.25614 -0.27034 -0.00181 22 1PX 0.36408 0.19639 0.34407 -0.51656 -0.02101 23 1PY -0.23887 0.30657 -0.06659 0.18081 -0.00429 24 1PZ 0.25175 -0.62763 0.12780 0.07688 0.02367 25 7 H 1S 0.00897 0.03439 0.01417 -0.02080 -0.00971 26 8 H 1S -0.00044 0.02490 0.00039 -0.01253 0.55473 27 9 H 1S 0.00667 0.01389 0.00271 -0.01079 0.55444 28 10 H 1S 0.55286 0.07267 -0.80675 -0.10560 -0.00498 29 11 H 1S 0.55216 0.24684 0.30648 0.70771 0.00531 30 12 H 1S 0.00452 0.00086 0.01640 0.00242 -0.00851 31 13 H 1S 0.01343 0.01322 0.00995 -0.00218 0.00903 32 14 H 1S 0.03982 -0.05912 0.02668 -0.02000 0.00346 33 15 H 1S -0.01270 0.01419 -0.00702 0.02011 0.00421 34 16 H 1S 0.00882 0.03341 0.01341 -0.01842 -0.00745 6 7 8 9 10 6 1PX 1.02284 7 1PY -0.00966 1.02275 8 1PZ 0.03901 0.00815 1.11573 9 3 C 1S -0.07390 0.49433 0.03028 1.11900 10 1PX 0.66167 0.05164 -0.22469 0.01113 1.02286 11 1PY -0.05192 -0.64642 0.02009 0.05837 0.00965 12 1PZ -0.22460 -0.02009 0.19346 -0.00608 0.03901 13 4 C 1S 0.03244 0.00092 -0.01397 0.01373 -0.13454 14 1PX 0.00866 -0.02250 -0.00303 0.10899 -0.39985 15 1PY -0.00737 0.01018 0.00281 -0.04827 0.14914 16 1PZ 0.01816 0.01455 -0.00979 -0.06669 0.22198 17 5 C 1S 0.01330 0.00012 -0.00548 -0.00181 0.00221 18 1PX 0.21619 0.02930 -0.08628 -0.02101 -0.00770 19 1PY -0.02324 -0.00579 0.01110 0.00429 -0.00049 20 1PZ -0.17253 -0.02461 0.06739 0.02366 0.01323 21 6 C 1S 0.00221 0.00068 0.00571 -0.00625 0.01330 22 1PX -0.00769 0.02388 -0.00273 -0.03933 0.21620 23 1PY 0.00049 0.00598 -0.00784 -0.00578 0.02318 24 1PZ 0.01322 -0.02096 0.00325 0.02948 -0.17258 25 7 H 1S 0.01900 -0.01501 -0.01896 0.55473 0.38379 26 8 H 1S 0.38382 -0.39865 0.59516 -0.00971 0.01903 27 9 H 1S -0.14433 -0.39648 -0.69515 -0.00745 0.01684 28 10 H 1S 0.00257 -0.00106 -0.00025 0.00903 0.00543 29 11 H 1S -0.02224 0.00135 0.01236 -0.00851 0.05384 30 12 H 1S 0.05382 0.00733 -0.01924 0.00530 -0.02223 31 13 H 1S 0.00544 0.01366 -0.00214 -0.00498 0.00256 32 14 H 1S -0.00330 -0.00007 0.00161 0.00421 -0.02531 33 15 H 1S -0.02530 -0.00142 0.00860 0.00346 -0.00330 34 16 H 1S 0.01684 -0.01203 0.00265 0.55445 -0.14419 11 12 13 14 15 11 1PY 1.02275 12 1PZ -0.00816 1.11571 13 4 C 1S 0.01944 0.04803 1.12397 14 1PX 0.08584 0.17377 0.03118 0.98518 15 1PY -0.01736 -0.05798 0.03049 -0.00291 1.08812 16 1PZ -0.04993 -0.09423 0.03545 0.02437 -0.04793 17 5 C 1S -0.00068 0.00571 0.29853 -0.33401 -0.25609 18 1PX -0.02388 -0.00273 0.36410 0.19641 -0.34417 19 1PY 0.00599 0.00784 0.23881 -0.30666 -0.06646 20 1PZ 0.02095 0.00325 0.25178 -0.62761 -0.12768 21 6 C 1S -0.00012 -0.00548 -0.00276 0.00242 0.01311 22 1PX -0.02934 -0.08625 0.00709 0.00220 -0.01875 23 1PY -0.00578 -0.01108 -0.00748 0.02565 0.01552 24 1PZ 0.02465 0.06738 -0.01580 0.02079 0.00113 25 7 H 1S 0.39853 0.59526 -0.00043 0.02492 -0.00040 26 8 H 1S 0.01500 -0.01896 0.00897 0.03441 -0.01419 27 9 H 1S 0.01202 0.00265 0.00882 0.03340 -0.01341 28 10 H 1S -0.01367 -0.00214 0.01343 0.01322 -0.00996 29 11 H 1S -0.00735 -0.01923 0.00452 0.00086 -0.01641 30 12 H 1S -0.00135 0.01234 0.55217 0.24668 -0.30649 31 13 H 1S 0.00106 -0.00025 0.55287 0.07289 0.80672 32 14 H 1S 0.00143 0.00860 -0.01270 0.01419 0.00702 33 15 H 1S 0.00007 0.00160 0.03982 -0.05911 -0.02668 34 16 H 1S 0.39657 -0.69512 0.00666 0.01388 -0.00271 16 17 18 19 20 16 1PZ 1.07116 17 5 C 1S -0.27037 1.10056 18 1PX -0.51656 -0.05277 1.00956 19 1PY -0.18073 0.02899 -0.02693 0.99309 20 1PZ 0.07675 -0.03462 0.00523 -0.02304 1.05070 21 6 C 1S -0.00891 0.28491 -0.01664 -0.48757 0.03091 22 1PX 0.01477 -0.01652 0.36984 0.01345 -0.24244 23 1PY 0.00069 0.48758 -0.01372 -0.64803 0.01659 24 1PZ -0.01488 0.03086 -0.24249 -0.01645 0.31149 25 7 H 1S -0.01253 0.00801 -0.03162 0.00795 0.03352 26 8 H 1S -0.02080 0.00204 0.00866 -0.00212 -0.00719 27 9 H 1S -0.01841 0.00161 0.00247 0.00098 -0.00104 28 10 H 1S -0.00218 0.04892 -0.00309 -0.06705 0.00972 29 11 H 1S 0.00242 -0.01653 0.03883 0.01707 -0.03440 30 12 H 1S 0.70776 0.00167 -0.02993 -0.00606 0.00068 31 13 H 1S -0.10567 -0.01343 -0.01603 -0.00252 -0.00266 32 14 H 1S 0.02011 0.56720 -0.42543 0.38009 -0.56417 33 15 H 1S -0.02002 -0.01954 0.00766 0.01994 -0.01000 34 16 H 1S -0.01078 0.00072 -0.02823 0.00429 0.02078 21 22 23 24 25 21 6 C 1S 1.10056 22 1PX -0.05279 1.00957 23 1PY -0.02899 0.02693 0.99308 24 1PZ -0.03461 0.00523 0.02304 1.05070 25 7 H 1S 0.00203 0.00865 0.00212 -0.00719 0.86255 26 8 H 1S 0.00802 -0.03162 -0.00795 0.03354 -0.02606 27 9 H 1S 0.00072 -0.02823 -0.00428 0.02078 0.07692 28 10 H 1S -0.01343 -0.01604 0.00252 -0.00266 -0.00197 29 11 H 1S 0.00167 -0.02993 0.00607 0.00068 0.00585 30 12 H 1S -0.01653 0.03882 -0.01709 -0.03440 0.00610 31 13 H 1S 0.04892 -0.00307 0.06705 0.00971 0.00681 32 14 H 1S -0.01954 0.00766 -0.01995 -0.01000 0.00015 33 15 H 1S 0.56720 -0.42558 -0.38004 -0.56409 0.00247 34 16 H 1S 0.00161 0.00247 -0.00098 -0.00103 -0.01059 26 27 28 29 30 26 8 H 1S 0.86255 27 9 H 1S -0.01059 0.85614 28 10 H 1S 0.00681 0.00619 0.86534 29 11 H 1S 0.00609 0.00105 -0.00634 0.85079 30 12 H 1S 0.00585 0.00253 0.00060 0.04882 0.85080 31 13 H 1S -0.00197 -0.00233 0.00219 0.00060 -0.00635 32 14 H 1S 0.00247 0.00308 -0.01274 0.00759 0.07758 33 15 H 1S 0.00015 0.00670 -0.01991 0.07758 0.00759 34 16 H 1S 0.07691 -0.02616 -0.00233 0.00253 0.00106 31 32 33 34 31 13 H 1S 0.86534 32 14 H 1S -0.01991 0.86250 33 15 H 1S -0.01274 -0.01510 0.86250 34 16 H 1S 0.00619 0.00669 0.00308 0.85614 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.00000 0.98518 3 1PY 0.00000 0.00000 1.08813 4 1PZ 0.00000 0.00000 0.00000 1.07115 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11900 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.02284 7 1PY 0.00000 1.02275 8 1PZ 0.00000 0.00000 1.11573 9 3 C 1S 0.00000 0.00000 0.00000 1.11900 10 1PX 0.00000 0.00000 0.00000 0.00000 1.02286 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.02275 12 1PZ 0.00000 1.11571 13 4 C 1S 0.00000 0.00000 1.12397 14 1PX 0.00000 0.00000 0.00000 0.98518 15 1PY 0.00000 0.00000 0.00000 0.00000 1.08812 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.07116 17 5 C 1S 0.00000 1.10056 18 1PX 0.00000 0.00000 1.00956 19 1PY 0.00000 0.00000 0.00000 0.99309 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.05070 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10056 22 1PX 0.00000 1.00957 23 1PY 0.00000 0.00000 0.99308 24 1PZ 0.00000 0.00000 0.00000 1.05070 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86255 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.86255 27 9 H 1S 0.00000 0.85614 28 10 H 1S 0.00000 0.00000 0.86534 29 11 H 1S 0.00000 0.00000 0.00000 0.85079 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.85080 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.86534 32 14 H 1S 0.00000 0.86250 33 15 H 1S 0.00000 0.00000 0.86250 34 16 H 1S 0.00000 0.00000 0.00000 0.85614 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98518 3 1PY 1.08813 4 1PZ 1.07115 5 2 C 1S 1.11900 6 1PX 1.02284 7 1PY 1.02275 8 1PZ 1.11573 9 3 C 1S 1.11900 10 1PX 1.02286 11 1PY 1.02275 12 1PZ 1.11571 13 4 C 1S 1.12397 14 1PX 0.98518 15 1PY 1.08812 16 1PZ 1.07116 17 5 C 1S 1.10056 18 1PX 1.00956 19 1PY 0.99309 20 1PZ 1.05070 21 6 C 1S 1.10056 22 1PX 1.00957 23 1PY 0.99308 24 1PZ 1.05070 25 7 H 1S 0.86255 26 8 H 1S 0.86255 27 9 H 1S 0.85614 28 10 H 1S 0.86534 29 11 H 1S 0.85079 30 12 H 1S 0.85080 31 13 H 1S 0.86534 32 14 H 1S 0.86250 33 15 H 1S 0.86250 34 16 H 1S 0.85614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268431 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.280325 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.280330 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.268439 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.153901 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153914 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 0.862551 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862551 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856144 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865343 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.850794 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850798 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 13 H 0.865341 0.000000 0.000000 0.000000 14 H 0.000000 0.862497 0.000000 0.000000 15 H 0.000000 0.000000 0.862497 0.000000 16 H 0.000000 0.000000 0.000000 0.856145 Mulliken charges: 1 1 C -0.268431 2 C -0.280325 3 C -0.280330 4 C -0.268439 5 C -0.153901 6 C -0.153914 7 H 0.137449 8 H 0.137449 9 H 0.143856 10 H 0.134657 11 H 0.149206 12 H 0.149202 13 H 0.134659 14 H 0.137503 15 H 0.137503 16 H 0.143855 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015432 2 C 0.000980 3 C 0.000975 4 C 0.015422 5 C -0.016398 6 C -0.016411 APT charges: 1 1 C -0.219712 2 C -0.303761 3 C -0.303761 4 C -0.219721 5 C -0.194369 6 C -0.194381 7 H 0.150690 8 H 0.150693 9 H 0.135701 10 H 0.154925 11 H 0.122222 12 H 0.122230 13 H 0.154917 14 H 0.154266 15 H 0.154277 16 H 0.135709 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057436 2 C -0.017366 3 C -0.017362 4 C 0.057426 5 C -0.040103 6 C -0.040104 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5317 Y= 0.0000 Z= 0.1478 Tot= 0.5519 N-N= 1.440475720034D+02 E-N=-2.461450785976D+02 KE=-2.102709733572D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057665 -1.075211 2 O -0.952669 -0.971435 3 O -0.926220 -0.941264 4 O -0.805964 -0.818324 5 O -0.751845 -0.777570 6 O -0.656492 -0.680200 7 O -0.619263 -0.613090 8 O -0.588258 -0.586489 9 O -0.530474 -0.499585 10 O -0.512342 -0.489806 11 O -0.501745 -0.505152 12 O -0.462294 -0.453825 13 O -0.461048 -0.480588 14 O -0.440220 -0.447712 15 O -0.429247 -0.457706 16 O -0.327550 -0.360863 17 O -0.325327 -0.354728 18 V 0.017323 -0.260068 19 V 0.030667 -0.254562 20 V 0.098264 -0.218325 21 V 0.184950 -0.168040 22 V 0.193658 -0.188135 23 V 0.209698 -0.151706 24 V 0.210097 -0.237065 25 V 0.216291 -0.211599 26 V 0.218229 -0.178886 27 V 0.224918 -0.243715 28 V 0.229012 -0.244548 29 V 0.234956 -0.245859 30 V 0.238252 -0.189009 31 V 0.239729 -0.207080 32 V 0.244454 -0.201748 33 V 0.244616 -0.228605 34 V 0.249275 -0.209639 Total kinetic energy from orbitals=-2.102709733572D+01 Exact polarizability: 62.762 0.001 67.156 6.712 -0.001 33.560 Approx polarizability: 52.479 0.002 60.150 7.641 0.000 24.972 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -948.8346 -2.6685 -1.1635 -0.2100 -0.0063 2.4966 Low frequencies --- 3.3641 145.0376 200.5163 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5130778 4.9030206 3.6311458 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -948.8346 145.0376 200.5163 Red. masses -- 6.8310 2.0453 4.7276 Frc consts -- 3.6234 0.0253 0.1120 IR Inten -- 15.7369 0.5778 2.1969 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.09 -0.09 -0.07 -0.05 -0.05 -0.24 -0.15 0.10 2 6 -0.31 -0.14 0.12 0.07 0.04 0.16 0.02 0.21 -0.09 3 6 -0.31 0.14 0.12 -0.07 0.04 -0.16 -0.02 0.21 0.09 4 6 0.33 -0.09 -0.09 0.07 -0.05 0.05 0.24 -0.15 -0.11 5 6 -0.03 -0.11 -0.04 0.01 0.02 0.05 0.12 -0.08 -0.06 6 6 -0.03 0.11 -0.04 -0.01 0.02 -0.05 -0.12 -0.08 0.06 7 1 0.19 -0.05 -0.08 -0.02 0.28 -0.37 0.09 0.09 0.12 8 1 0.19 0.05 -0.08 0.02 0.28 0.37 -0.09 0.09 -0.12 9 1 0.19 0.05 -0.08 0.20 -0.21 0.29 -0.17 0.30 -0.09 10 1 0.10 0.06 -0.07 -0.06 -0.04 -0.14 -0.26 -0.14 0.10 11 1 -0.25 -0.07 0.17 -0.10 -0.12 -0.02 -0.03 -0.10 0.01 12 1 -0.25 0.07 0.17 0.10 -0.12 0.02 0.03 -0.10 -0.01 13 1 0.10 -0.06 -0.07 0.06 -0.04 0.14 0.26 -0.14 -0.10 14 1 -0.10 0.05 0.13 0.00 0.08 0.10 0.22 -0.04 -0.12 15 1 -0.10 -0.05 0.13 0.00 0.08 -0.10 -0.22 -0.04 0.12 16 1 0.19 -0.05 -0.08 -0.20 -0.21 -0.29 0.17 0.30 0.09 4 5 6 A A A Frequencies -- 272.3125 355.0693 406.8733 Red. masses -- 2.6564 2.7486 2.0296 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4120 0.6344 1.2562 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.16 0.02 0.22 0.01 0.05 0.01 -0.06 2 6 -0.10 0.00 -0.07 0.11 0.00 0.00 0.11 -0.03 -0.02 3 6 -0.10 0.00 -0.07 0.11 0.00 0.00 -0.11 -0.03 0.02 4 6 -0.03 -0.07 0.16 0.02 -0.22 0.01 -0.05 0.01 0.06 5 6 0.14 0.00 -0.09 -0.13 0.00 -0.04 0.11 0.03 -0.12 6 6 0.14 0.00 -0.09 -0.13 0.00 -0.04 -0.11 0.03 0.12 7 1 -0.03 0.01 -0.13 0.09 0.01 0.01 -0.17 0.03 0.01 8 1 -0.03 -0.01 -0.13 0.09 -0.01 0.01 0.17 0.03 -0.01 9 1 -0.20 0.00 -0.06 0.09 -0.01 0.01 0.18 -0.06 -0.01 10 1 -0.03 0.06 0.35 0.09 0.21 0.26 -0.06 0.00 -0.09 11 1 -0.12 0.22 0.14 0.02 0.47 -0.07 0.28 -0.02 -0.13 12 1 -0.12 -0.22 0.14 0.02 -0.47 -0.07 -0.29 -0.02 0.13 13 1 -0.03 -0.06 0.35 0.09 -0.21 0.26 0.06 0.00 0.09 14 1 0.33 0.04 -0.21 -0.19 0.11 0.10 0.39 -0.01 -0.36 15 1 0.33 -0.04 -0.21 -0.19 -0.11 0.10 -0.39 -0.01 0.36 16 1 -0.20 0.00 -0.06 0.09 0.01 0.01 -0.18 -0.06 0.01 7 8 9 A A A Frequencies -- 467.4488 592.4205 662.0328 Red. masses -- 3.6320 2.3566 1.0869 Frc consts -- 0.4676 0.4873 0.2807 IR Inten -- 3.5579 3.2348 5.9996 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 0.08 -0.03 0.09 -0.07 -0.01 -0.01 -0.01 2 6 0.27 -0.07 -0.11 0.01 0.00 0.00 0.02 0.00 0.05 3 6 -0.27 -0.07 0.11 -0.01 0.00 0.00 0.02 0.00 0.05 4 6 0.09 0.02 -0.08 0.03 0.09 0.07 -0.01 0.01 -0.01 5 6 -0.08 0.04 0.07 0.12 -0.13 0.13 0.00 0.00 -0.02 6 6 0.08 0.04 -0.07 -0.12 -0.13 -0.13 0.00 0.00 -0.02 7 1 -0.30 -0.06 0.14 0.00 0.00 -0.01 0.41 0.08 -0.29 8 1 0.30 -0.06 -0.14 0.00 0.00 0.01 0.41 -0.08 -0.29 9 1 0.29 -0.05 -0.11 0.04 -0.01 0.00 -0.47 0.08 0.08 10 1 -0.09 0.02 0.17 0.14 0.08 0.30 -0.02 -0.01 -0.02 11 1 -0.01 0.13 0.00 -0.10 0.48 -0.17 0.02 -0.02 -0.02 12 1 0.01 0.13 0.00 0.10 0.48 0.17 0.02 0.02 -0.02 13 1 0.09 0.02 -0.17 -0.14 0.08 -0.30 -0.02 0.01 -0.02 14 1 -0.25 0.07 0.22 0.22 -0.05 0.08 -0.03 0.00 0.01 15 1 0.25 0.07 -0.22 -0.22 -0.05 -0.08 -0.03 0.00 0.01 16 1 -0.29 -0.05 0.11 -0.04 -0.01 0.00 -0.47 -0.08 0.08 10 11 12 A A A Frequencies -- 712.9722 796.8062 863.1742 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4528 IR Inten -- 23.7737 0.0022 9.0521 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.02 0.02 -0.03 -0.03 0.00 0.00 0.00 2 6 0.03 0.00 -0.02 -0.02 0.01 0.01 0.01 0.00 0.03 3 6 0.03 0.00 -0.02 0.02 0.01 -0.01 0.01 0.00 0.03 4 6 0.00 -0.04 0.02 -0.02 -0.03 0.03 0.00 0.00 0.00 5 6 -0.05 -0.01 0.03 -0.07 0.02 0.03 0.01 0.00 0.00 6 6 -0.05 0.01 0.03 0.07 0.02 -0.03 0.01 0.00 0.00 7 1 0.04 0.01 -0.04 0.06 0.02 -0.04 -0.22 0.42 -0.16 8 1 0.04 -0.01 -0.04 -0.06 0.02 0.04 -0.22 -0.42 -0.16 9 1 -0.01 0.02 -0.02 -0.03 -0.02 0.03 0.04 0.42 -0.26 10 1 0.32 0.10 -0.31 -0.40 -0.11 0.33 0.00 0.00 0.00 11 1 -0.29 -0.16 0.18 0.36 0.14 -0.20 -0.02 0.01 0.01 12 1 -0.29 0.16 0.18 -0.36 0.14 0.20 -0.02 -0.01 0.01 13 1 0.32 -0.10 -0.31 0.40 -0.11 -0.33 0.00 0.00 0.00 14 1 0.28 -0.02 -0.24 0.05 0.01 -0.06 -0.03 0.00 0.03 15 1 0.28 0.02 -0.24 -0.05 0.01 0.06 -0.03 0.00 0.03 16 1 -0.01 -0.02 -0.02 0.03 -0.02 -0.03 0.04 -0.42 -0.26 13 14 15 A A A Frequencies -- 897.9807 924.2106 927.0297 Red. masses -- 1.2697 1.1336 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9065 26.7711 0.8801 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 2 6 0.05 -0.04 -0.03 0.00 0.01 -0.01 -0.01 0.00 -0.05 3 6 0.05 0.04 -0.03 0.00 -0.01 -0.01 0.01 0.00 0.05 4 6 -0.03 -0.01 0.05 -0.01 0.04 0.01 0.00 0.00 0.00 5 6 0.01 -0.04 -0.04 0.04 0.02 -0.04 -0.01 0.00 -0.01 6 6 0.01 0.04 -0.04 0.04 -0.02 -0.04 0.01 0.00 0.01 7 1 0.21 -0.03 -0.10 -0.07 -0.02 0.05 0.45 -0.02 -0.25 8 1 0.21 0.03 -0.10 -0.07 0.02 0.05 -0.45 -0.02 0.25 9 1 0.23 -0.01 -0.07 -0.09 -0.02 0.03 0.46 0.02 -0.13 10 1 -0.32 -0.02 -0.06 0.45 0.03 -0.03 0.01 0.00 0.02 11 1 -0.27 -0.26 0.21 -0.27 0.11 0.05 -0.04 0.01 0.02 12 1 -0.27 0.26 0.21 -0.27 -0.11 0.05 0.04 0.01 -0.02 13 1 -0.32 0.02 -0.06 0.45 -0.03 -0.03 -0.01 0.00 -0.02 14 1 -0.20 0.06 0.19 -0.34 0.02 0.27 0.00 -0.02 -0.03 15 1 -0.20 -0.06 0.19 -0.33 -0.02 0.27 0.00 -0.02 0.03 16 1 0.24 0.01 -0.07 -0.10 0.02 0.03 -0.46 0.02 0.13 16 17 18 A A A Frequencies -- 954.6980 973.5336 1035.6216 Red. masses -- 1.3242 1.4213 1.1318 Frc consts -- 0.7111 0.7936 0.7152 IR Inten -- 5.4552 2.0779 0.7646 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.10 -0.03 -0.02 -0.02 0.02 -0.03 0.03 0.02 2 6 0.02 -0.03 -0.01 0.01 0.00 0.00 0.04 0.00 -0.02 3 6 0.02 0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 0.02 4 6 0.01 0.10 -0.03 0.02 -0.02 -0.02 0.03 0.03 -0.02 5 6 -0.04 0.02 0.03 -0.10 0.02 0.08 -0.01 -0.02 0.02 6 6 -0.04 -0.02 0.03 0.10 0.02 -0.08 0.01 -0.02 -0.02 7 1 0.21 -0.02 -0.10 0.00 -0.02 0.01 0.28 -0.05 -0.16 8 1 0.21 0.02 -0.10 0.00 -0.02 -0.01 -0.28 -0.05 0.16 9 1 0.21 0.02 -0.07 -0.04 0.01 0.00 -0.29 -0.10 0.10 10 1 0.04 -0.11 0.42 0.17 0.01 -0.05 0.19 0.08 -0.27 11 1 -0.31 0.23 -0.01 -0.20 0.00 0.07 0.39 0.02 -0.12 12 1 -0.31 -0.23 -0.01 0.20 0.00 -0.07 -0.39 0.02 0.12 13 1 0.04 0.11 0.42 -0.17 0.01 0.05 -0.19 0.08 0.27 14 1 0.10 -0.11 -0.17 0.48 -0.03 -0.42 -0.03 -0.07 0.00 15 1 0.10 0.11 -0.17 -0.48 -0.03 0.42 0.03 -0.07 0.00 16 1 0.20 -0.02 -0.07 0.04 0.01 0.00 0.29 -0.10 -0.10 19 20 21 A A A Frequencies -- 1047.8470 1092.2976 1092.6810 Red. masses -- 1.4825 1.2135 1.3313 Frc consts -- 0.9591 0.8530 0.9365 IR Inten -- 10.1469 111.2753 2.1624 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 0.04 0.06 0.02 -0.05 0.06 0.03 -0.04 2 6 -0.03 0.00 0.01 0.04 0.01 -0.02 0.09 0.01 -0.02 3 6 0.03 0.00 -0.01 0.05 -0.01 -0.02 -0.08 0.01 0.02 4 6 0.01 0.10 -0.04 0.06 -0.02 -0.05 -0.06 0.03 0.03 5 6 0.01 -0.06 0.07 0.00 -0.01 0.02 0.01 -0.02 0.00 6 6 -0.01 -0.06 -0.07 0.00 0.02 0.02 -0.01 -0.02 0.01 7 1 -0.13 0.02 0.08 -0.31 0.08 0.16 0.25 -0.09 -0.13 8 1 0.13 0.02 -0.08 -0.30 -0.07 0.15 -0.28 -0.09 0.14 9 1 0.20 0.04 -0.05 -0.35 -0.08 0.10 -0.36 -0.01 0.07 10 1 -0.39 0.05 -0.28 -0.24 -0.04 0.15 -0.33 -0.03 0.10 11 1 0.15 -0.31 0.10 -0.32 -0.05 0.11 -0.34 -0.14 0.15 12 1 -0.15 -0.31 -0.10 -0.34 0.06 0.12 0.31 -0.13 -0.14 13 1 0.39 0.05 0.28 -0.27 0.04 0.15 0.31 -0.03 -0.09 14 1 0.04 -0.20 -0.06 0.00 -0.05 0.00 0.00 -0.08 -0.04 15 1 -0.04 -0.20 0.06 0.00 0.06 -0.01 0.00 -0.08 0.04 16 1 -0.20 0.04 0.05 -0.38 0.08 0.11 0.33 -0.01 -0.06 22 23 24 A A A Frequencies -- 1132.4212 1176.4607 1247.8564 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1277 1.0593 1.0596 IR Inten -- 0.3244 3.2352 0.8771 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.03 -0.04 0.02 -0.05 0.00 -0.05 2 6 0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 3 6 -0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 4 6 0.01 0.00 0.00 0.03 0.04 0.02 0.05 0.00 0.05 5 6 0.00 0.00 0.00 -0.06 0.07 -0.04 -0.01 0.03 -0.02 6 6 0.00 0.00 0.00 -0.06 -0.07 -0.04 0.01 0.03 0.02 7 1 0.14 -0.46 0.12 -0.05 0.01 0.03 -0.04 0.00 0.03 8 1 -0.14 -0.46 -0.12 -0.05 -0.01 0.03 0.04 0.00 -0.03 9 1 0.03 0.44 -0.17 -0.04 0.00 0.01 0.01 -0.01 0.01 10 1 0.03 0.00 -0.02 0.04 -0.06 0.14 -0.03 0.01 -0.08 11 1 0.07 0.04 -0.04 0.04 -0.17 0.05 -0.12 0.20 -0.10 12 1 -0.07 0.04 0.04 0.04 0.17 0.05 0.12 0.20 0.10 13 1 -0.03 0.00 0.02 0.04 0.06 0.14 0.03 0.01 0.08 14 1 -0.01 0.01 0.01 0.20 0.60 0.13 -0.26 -0.55 -0.21 15 1 0.01 0.01 -0.01 0.20 -0.60 0.13 0.26 -0.55 0.21 16 1 -0.03 0.44 0.17 -0.04 0.00 0.01 -0.01 -0.01 -0.01 25 26 27 A A A Frequencies -- 1298.0855 1306.1317 1324.1618 Red. masses -- 1.1635 1.0427 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1906 0.3238 23.8835 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.00 0.04 0.00 -0.01 0.07 0.00 3 6 0.01 0.00 0.00 0.00 -0.04 0.00 0.01 0.07 0.00 4 6 0.02 -0.01 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 5 6 -0.04 0.04 -0.05 0.01 0.00 0.01 0.00 0.00 0.00 6 6 -0.04 -0.04 -0.05 0.01 0.00 0.01 0.00 0.00 0.00 7 1 -0.03 0.00 0.02 0.08 -0.43 0.23 0.07 -0.39 0.28 8 1 -0.03 0.00 0.02 0.08 0.43 0.23 -0.07 -0.39 -0.28 9 1 -0.02 0.01 0.00 -0.11 0.44 -0.22 0.15 -0.41 0.26 10 1 0.16 -0.01 0.30 -0.04 0.00 0.02 0.01 0.00 0.02 11 1 0.19 -0.42 0.12 -0.04 -0.02 0.01 -0.01 -0.02 0.01 12 1 0.19 0.42 0.12 -0.04 0.02 0.01 0.01 -0.02 -0.01 13 1 0.16 0.01 0.30 -0.04 0.00 0.02 -0.01 0.00 -0.02 14 1 -0.18 -0.30 -0.16 0.00 0.01 0.01 0.00 0.01 0.00 15 1 -0.18 0.30 -0.16 0.00 -0.01 0.01 0.00 0.01 0.00 16 1 -0.02 -0.01 0.00 -0.11 -0.44 -0.22 -0.15 -0.41 -0.26 28 29 30 A A A Frequencies -- 1328.2369 1388.7286 1443.9976 Red. masses -- 1.1035 2.1700 3.9006 Frc consts -- 1.1471 2.4657 4.7920 IR Inten -- 9.6761 15.5345 1.3765 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.03 0.10 -0.07 0.12 0.03 0.08 -0.06 2 6 0.00 0.00 0.00 0.02 -0.04 -0.01 -0.07 0.26 0.03 3 6 0.00 0.00 0.00 0.02 0.04 -0.01 -0.07 -0.26 0.03 4 6 0.03 0.02 0.03 0.10 0.07 0.12 0.03 -0.08 -0.06 5 6 0.02 0.03 0.03 -0.07 0.12 -0.07 0.05 0.21 0.04 6 6 -0.02 0.03 -0.03 -0.07 -0.12 -0.07 0.05 -0.21 0.04 7 1 0.00 0.00 -0.01 -0.05 -0.02 0.08 0.14 0.04 -0.31 8 1 0.00 0.00 0.01 -0.05 0.02 0.08 0.14 -0.04 -0.31 9 1 0.00 0.02 -0.01 -0.08 0.03 -0.02 0.30 -0.05 0.12 10 1 0.26 0.00 0.42 -0.25 -0.06 -0.41 -0.24 0.02 -0.05 11 1 0.15 -0.44 0.09 -0.01 0.32 -0.01 -0.25 -0.08 0.09 12 1 -0.15 -0.44 -0.09 -0.01 -0.32 -0.01 -0.25 0.08 0.09 13 1 -0.26 0.00 -0.42 -0.25 0.06 -0.41 -0.24 -0.02 -0.05 14 1 -0.06 -0.17 -0.05 -0.15 -0.18 -0.18 -0.09 -0.03 0.01 15 1 0.06 -0.17 0.05 -0.15 0.18 -0.18 -0.09 0.03 0.01 16 1 0.00 0.02 0.01 -0.08 -0.03 -0.02 0.30 0.05 0.12 31 32 33 A A A Frequencies -- 1605.9386 1609.7429 2704.6738 Red. masses -- 8.9518 7.0484 1.0872 Frc consts -- 13.6025 10.7610 4.6858 IR Inten -- 1.6006 0.1671 0.7444 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.15 0.13 0.20 -0.18 0.20 0.00 0.01 0.01 2 6 0.01 0.39 -0.01 0.01 0.01 -0.01 -0.02 0.00 -0.05 3 6 0.01 -0.39 -0.01 -0.01 0.01 0.01 0.02 0.00 0.05 4 6 0.12 0.15 0.13 -0.20 -0.18 -0.20 0.00 0.01 -0.01 5 6 -0.14 -0.35 -0.12 0.25 0.21 0.23 0.00 0.00 0.00 6 6 -0.14 0.35 -0.12 -0.25 0.21 -0.23 0.00 0.00 0.00 7 1 -0.11 0.00 -0.18 0.05 -0.03 -0.02 -0.24 -0.27 -0.33 8 1 -0.11 0.00 -0.18 -0.06 -0.03 0.02 0.24 -0.27 0.33 9 1 0.08 0.00 0.19 0.00 -0.02 0.02 0.06 0.26 0.39 10 1 0.05 -0.09 0.04 -0.02 -0.16 -0.09 0.01 -0.08 0.00 11 1 0.11 0.14 0.01 0.09 0.16 0.09 -0.05 -0.05 -0.14 12 1 0.11 -0.14 0.01 -0.09 0.16 -0.09 0.05 -0.05 0.14 13 1 0.05 0.09 0.04 0.02 -0.16 0.09 -0.01 -0.08 0.00 14 1 0.01 -0.03 -0.07 -0.08 -0.37 0.00 -0.02 0.02 -0.03 15 1 0.01 0.03 -0.07 0.08 -0.37 0.00 0.02 0.02 0.03 16 1 0.08 0.00 0.19 0.00 -0.02 -0.02 -0.06 0.26 -0.39 34 35 36 A A A Frequencies -- 2708.6979 2711.7347 2735.8008 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7090 4.7168 4.8808 IR Inten -- 26.4476 10.0098 86.9584 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.04 -0.01 -0.04 -0.04 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 0.06 3 6 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.06 4 6 -0.01 0.04 -0.04 0.01 -0.04 0.04 0.00 0.00 0.00 5 6 0.01 0.00 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 6 6 0.01 0.00 0.01 0.01 0.01 0.01 0.00 0.00 0.00 7 1 -0.03 -0.03 -0.04 -0.06 -0.07 -0.09 -0.24 -0.29 -0.34 8 1 -0.03 0.03 -0.04 0.06 -0.07 0.09 -0.24 0.29 -0.34 9 1 0.00 -0.02 -0.02 0.01 0.07 0.10 -0.06 -0.27 -0.39 10 1 -0.05 0.36 0.01 -0.05 0.37 0.01 0.01 -0.06 0.00 11 1 0.18 0.16 0.53 0.16 0.16 0.49 -0.01 -0.01 -0.03 12 1 0.18 -0.16 0.53 -0.17 0.16 -0.49 -0.01 0.01 -0.03 13 1 -0.05 -0.35 0.01 0.05 0.37 -0.01 0.01 0.06 0.00 14 1 -0.09 0.08 -0.11 0.11 -0.10 0.14 0.02 -0.02 0.02 15 1 -0.09 -0.08 -0.11 -0.11 -0.10 -0.14 0.02 0.02 0.02 16 1 0.00 0.02 -0.02 -0.01 0.07 -0.10 -0.06 0.27 -0.39 37 38 39 A A A Frequencies -- 2752.0767 2758.4343 2762.5865 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7204 4.7288 IR Inten -- 65.8867 90.7750 28.2125 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.00 -0.02 0.00 0.01 -0.03 0.02 2 6 0.00 0.00 0.00 -0.01 0.03 0.01 -0.01 0.02 0.00 3 6 0.00 0.00 0.00 -0.01 -0.03 0.01 0.01 0.02 0.00 4 6 0.00 -0.02 0.01 0.00 0.02 0.00 -0.01 -0.03 -0.02 5 6 0.03 -0.03 0.03 -0.01 0.01 -0.02 0.00 0.00 0.00 6 6 -0.03 -0.03 -0.03 -0.01 -0.01 -0.02 0.00 0.00 0.00 7 1 0.01 0.01 0.02 0.19 0.20 0.28 -0.11 -0.12 -0.16 8 1 -0.01 0.01 -0.02 0.19 -0.20 0.28 0.11 -0.12 0.16 9 1 0.01 0.02 0.04 -0.07 -0.21 -0.36 -0.04 -0.13 -0.21 10 1 -0.02 0.16 0.01 -0.04 0.28 0.03 -0.06 0.50 0.05 11 1 0.04 0.03 0.11 -0.02 -0.04 -0.07 -0.10 -0.13 -0.32 12 1 -0.04 0.03 -0.11 -0.02 0.04 -0.07 0.10 -0.13 0.32 13 1 0.02 0.16 -0.01 -0.04 -0.28 0.03 0.06 0.50 -0.05 14 1 -0.37 0.32 -0.47 0.16 -0.14 0.20 0.02 -0.01 0.02 15 1 0.37 0.32 0.47 0.16 0.14 0.20 -0.02 -0.01 -0.02 16 1 -0.01 0.02 -0.04 -0.07 0.21 -0.36 0.04 -0.13 0.21 40 41 42 A A A Frequencies -- 2763.7496 2771.6672 2774.1358 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8181 4.7522 4.7722 IR Inten -- 118.0873 24.7613 140.8555 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.01 -0.03 0.02 0.01 -0.01 0.01 2 6 0.00 0.01 0.01 0.01 -0.02 0.00 0.01 -0.04 0.00 3 6 0.00 -0.01 0.01 0.01 0.02 0.00 -0.01 -0.04 0.00 4 6 0.01 0.00 0.02 0.01 0.03 0.02 -0.01 -0.01 -0.01 5 6 0.03 -0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 6 6 0.03 0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.07 0.07 0.11 -0.12 -0.13 -0.18 0.21 0.22 0.31 8 1 0.07 -0.07 0.11 -0.12 0.13 -0.18 -0.21 0.22 -0.31 9 1 -0.03 -0.10 -0.16 0.04 0.12 0.20 0.07 0.22 0.37 10 1 -0.01 0.10 0.01 -0.06 0.51 0.05 -0.03 0.26 0.03 11 1 -0.07 -0.07 -0.20 -0.09 -0.12 -0.29 -0.06 -0.07 -0.19 12 1 -0.07 0.07 -0.20 -0.09 0.12 -0.29 0.06 -0.07 0.19 13 1 -0.01 -0.10 0.01 -0.06 -0.51 0.05 0.03 0.26 -0.03 14 1 -0.34 0.29 -0.42 0.04 -0.03 0.04 0.04 -0.03 0.05 15 1 -0.34 -0.29 -0.42 0.04 0.03 0.04 -0.04 -0.03 -0.05 16 1 -0.03 0.10 -0.16 0.04 -0.12 0.20 -0.07 0.22 -0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.24904 466.78351 734.91546 X 0.99964 0.00005 0.02685 Y -0.00005 1.00000 0.00000 Z -0.02685 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21112 0.18555 0.11786 Rotational constants (GHZ): 4.39914 3.86633 2.45571 1 imaginary frequencies ignored. Zero-point vibrational energy 339296.1 (Joules/Mol) 81.09372 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.68 288.50 391.80 510.86 585.40 (Kelvin) 672.55 852.36 952.52 1025.81 1146.42 1241.91 1291.99 1329.73 1333.79 1373.60 1400.70 1490.03 1507.62 1571.57 1572.12 1629.30 1692.66 1795.38 1867.65 1879.23 1905.17 1911.03 1998.07 2077.59 2310.58 2316.06 3891.42 3897.21 3901.58 3936.20 3959.62 3968.77 3974.74 3976.41 3987.81 3991.36 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249454 Sum of electronic and thermal Free Energies= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.776 77.509 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.934 Vibration 1 0.616 1.908 2.736 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129040D-45 -45.889276 -105.663963 Total V=0 0.357078D+14 13.552763 31.206390 Vib (Bot) 0.328761D-58 -58.483120 -134.662360 Vib (Bot) 1 0.140002D+01 0.146133 0.336483 Vib (Bot) 2 0.994213D+00 -0.002520 -0.005803 Vib (Bot) 3 0.708866D+00 -0.149436 -0.344089 Vib (Bot) 4 0.517898D+00 -0.285756 -0.657977 Vib (Bot) 5 0.435849D+00 -0.360664 -0.830460 Vib (Bot) 6 0.361615D+00 -0.441754 -1.017176 Vib (Bot) 7 0.254013D+00 -0.595144 -1.370369 Vib (V=0) 0.909743D+01 0.958919 2.207992 Vib (V=0) 1 0.198662D+01 0.298115 0.686435 Vib (V=0) 2 0.161286D+01 0.207597 0.478010 Vib (V=0) 3 0.136746D+01 0.135915 0.312957 Vib (V=0) 4 0.121987D+01 0.086315 0.198747 Vib (V=0) 5 0.116330D+01 0.065691 0.151259 Vib (V=0) 6 0.111706D+01 0.048077 0.110702 Vib (V=0) 7 0.106082D+01 0.025643 0.059045 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134291D+06 5.128047 11.807764 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014346 0.000002585 0.000009278 2 6 -0.000001573 0.000016120 0.000000083 3 6 0.000015490 -0.000013649 0.000009322 4 6 -0.000014797 -0.000002411 -0.000004079 5 6 0.000009401 -0.000006176 -0.000002648 6 6 0.000007006 0.000002362 -0.000009458 7 1 -0.000012274 0.000000616 -0.000002659 8 1 0.000000943 0.000000361 0.000000562 9 1 -0.000001969 -0.000000166 -0.000001393 10 1 -0.000002304 -0.000001002 -0.000001512 11 1 0.000006039 0.000000310 0.000000469 12 1 0.000000980 0.000000613 -0.000002441 13 1 0.000001822 -0.000000022 0.000001625 14 1 0.000001644 -0.000000285 0.000000665 15 1 0.000000376 0.000000637 0.000000023 16 1 0.000003563 0.000000108 0.000002164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016120 RMS 0.000006188 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013825 RMS 0.000003112 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.10199 0.00172 0.00750 0.00994 0.01027 Eigenvalues --- 0.01719 0.01915 0.02329 0.02699 0.02798 Eigenvalues --- 0.03030 0.03066 0.03218 0.04148 0.04157 Eigenvalues --- 0.04302 0.04757 0.04799 0.05106 0.06053 Eigenvalues --- 0.06091 0.06242 0.07165 0.08994 0.10733 Eigenvalues --- 0.11016 0.12591 0.13264 0.25790 0.25891 Eigenvalues --- 0.25936 0.26063 0.26621 0.27253 0.27335 Eigenvalues --- 0.27569 0.27905 0.28108 0.40490 0.56162 Eigenvalues --- 0.56703 0.64387 Eigenvalue 1 is -1.02D-01 should be greater than 0.000000 Eigenvector: R1 R8 R5 R14 D21 1 0.59267 0.59263 -0.16023 0.15735 0.15619 D23 D14 D36 R2 R11 1 -0.15618 -0.13974 0.13972 -0.13641 -0.13640 Angle between quadratic step and forces= 60.61 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008432 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99611 0.00000 0.00000 0.00002 0.00002 3.99613 R2 2.60738 0.00001 0.00000 0.00003 0.00003 2.60741 R3 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04454 R4 2.05142 0.00000 0.00000 -0.00001 -0.00001 2.05141 R5 2.61114 0.00001 0.00000 0.00004 0.00004 2.61118 R6 2.04620 0.00000 0.00000 -0.00001 -0.00001 2.04619 R7 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R8 3.99626 0.00000 0.00000 -0.00013 -0.00013 3.99613 R9 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R10 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R11 2.60738 0.00001 0.00000 0.00003 0.00003 2.60741 R12 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R13 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R14 2.66657 0.00001 0.00000 0.00000 0.00000 2.66657 R15 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R16 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 A1 1.74402 0.00000 0.00000 0.00000 0.00000 1.74402 A2 1.78144 0.00000 0.00000 -0.00009 -0.00009 1.78135 A3 1.52532 0.00000 0.00000 0.00007 0.00007 1.52539 A4 2.11111 0.00000 0.00000 0.00001 0.00001 2.11112 A5 2.12523 0.00000 0.00000 -0.00003 -0.00003 2.12520 A6 1.97859 0.00000 0.00000 0.00003 0.00003 1.97862 A7 1.91794 0.00000 0.00000 -0.00004 -0.00004 1.91790 A8 1.56401 0.00000 0.00000 0.00002 0.00002 1.56402 A9 1.57215 0.00000 0.00000 -0.00005 -0.00005 1.57210 A10 2.11011 0.00000 0.00000 0.00001 0.00001 2.11012 A11 2.10573 0.00000 0.00000 0.00000 0.00000 2.10573 A12 1.99323 0.00000 0.00000 0.00002 0.00002 1.99325 A13 1.91788 0.00000 0.00000 0.00002 0.00002 1.91790 A14 2.11015 0.00000 0.00000 -0.00003 -0.00003 2.11012 A15 2.10574 0.00000 0.00000 -0.00001 -0.00001 2.10573 A16 1.56383 0.00001 0.00000 0.00019 0.00019 1.56402 A17 1.57220 0.00000 0.00000 -0.00010 -0.00010 1.57210 A18 1.99326 0.00000 0.00000 -0.00001 -0.00001 1.99325 A19 1.74396 0.00000 0.00000 0.00005 0.00005 1.74402 A20 1.52546 0.00000 0.00000 -0.00007 -0.00007 1.52539 A21 1.78129 0.00000 0.00000 0.00006 0.00006 1.78135 A22 2.12522 0.00000 0.00000 -0.00002 -0.00002 2.12520 A23 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A24 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A25 2.10686 0.00000 0.00000 -0.00003 -0.00003 2.10683 A26 2.09684 0.00000 0.00000 0.00001 0.00001 2.09685 A27 2.06545 0.00000 0.00000 0.00001 0.00001 2.06546 A28 2.10685 0.00000 0.00000 -0.00001 -0.00001 2.10683 A29 2.09684 0.00000 0.00000 0.00001 0.00001 2.09685 A30 2.06545 0.00000 0.00000 0.00001 0.00001 2.06546 D1 0.90886 0.00000 0.00000 -0.00003 -0.00003 0.90883 D2 3.05447 0.00000 0.00000 -0.00003 -0.00003 3.05445 D3 -1.23548 0.00000 0.00000 -0.00001 -0.00001 -1.23549 D4 3.08790 0.00000 0.00000 -0.00005 -0.00005 3.08785 D5 -1.04967 0.00000 0.00000 -0.00005 -0.00005 -1.04971 D6 0.94357 0.00000 0.00000 -0.00003 -0.00003 0.94354 D7 -1.21707 0.00000 0.00000 -0.00001 -0.00001 -1.21708 D8 0.92854 0.00000 0.00000 0.00000 0.00000 0.92854 D9 2.92178 0.00000 0.00000 0.00001 0.00001 2.92179 D10 -1.04060 0.00000 0.00000 -0.00008 -0.00008 -1.04069 D11 1.91877 0.00000 0.00000 -0.00005 -0.00005 1.91872 D12 -2.97163 0.00000 0.00000 0.00003 0.00003 -2.97160 D13 -0.01226 0.00000 0.00000 0.00006 0.00006 -0.01220 D14 0.58428 0.00000 0.00000 0.00000 0.00000 0.58428 D15 -2.73953 0.00000 0.00000 0.00003 0.00003 -2.73950 D16 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D17 1.78013 0.00001 0.00000 0.00031 0.00031 1.78044 D18 -1.78867 0.00000 0.00000 0.00018 0.00018 -1.78849 D19 -1.78051 0.00000 0.00000 0.00007 0.00007 -1.78044 D20 -0.00031 0.00001 0.00000 0.00031 0.00031 0.00000 D21 2.71407 0.00000 0.00000 0.00018 0.00018 2.71425 D22 1.78850 0.00000 0.00000 -0.00002 -0.00002 1.78849 D23 -2.71448 0.00001 0.00000 0.00023 0.00023 -2.71425 D24 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D25 -0.90877 0.00000 0.00000 -0.00005 -0.00005 -0.90883 D26 1.21716 0.00000 0.00000 -0.00009 -0.00009 1.21708 D27 -3.08776 0.00000 0.00000 -0.00010 -0.00010 -3.08785 D28 -3.05434 0.00000 0.00000 -0.00011 -0.00011 -3.05445 D29 -0.92840 0.00000 0.00000 -0.00014 -0.00014 -0.92854 D30 1.04986 0.00000 0.00000 -0.00015 -0.00015 1.04971 D31 1.23559 0.00000 0.00000 -0.00010 -0.00010 1.23549 D32 -2.92166 0.00000 0.00000 -0.00013 -0.00013 -2.92179 D33 -0.94340 0.00000 0.00000 -0.00014 -0.00014 -0.94354 D34 1.04077 0.00000 0.00000 -0.00008 -0.00008 1.04069 D35 -1.91864 0.00000 0.00000 -0.00007 -0.00007 -1.91872 D36 -0.58425 0.00000 0.00000 -0.00003 -0.00003 -0.58428 D37 2.73952 0.00000 0.00000 -0.00002 -0.00002 2.73950 D38 2.97157 0.00000 0.00000 0.00003 0.00003 2.97160 D39 0.01216 0.00000 0.00000 0.00003 0.00003 0.01220 D40 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D41 -2.96274 0.00000 0.00000 0.00013 0.00013 -2.96261 D42 2.96246 0.00000 0.00000 0.00015 0.00015 2.96261 D43 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000318 0.001800 YES RMS Displacement 0.000084 0.001200 YES Predicted change in Energy=-7.199708D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1146 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3798 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0819 -DE/DX = 0.0 ! ! R4 R(1,11) 1.0856 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3818 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0828 -DE/DX = 0.0 ! ! R7 R(2,9) 1.0833 -DE/DX = 0.0 ! ! R8 R(3,4) 2.1147 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0828 -DE/DX = 0.0 ! ! R10 R(3,16) 1.0833 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3798 -DE/DX = 0.0 ! ! R12 R(4,12) 1.0856 -DE/DX = 0.0 ! ! R13 R(4,13) 1.0819 -DE/DX = 0.0 ! ! R14 R(5,6) 1.4111 -DE/DX = 0.0 ! ! R15 R(5,14) 1.0897 -DE/DX = 0.0 ! ! R16 R(6,15) 1.0897 -DE/DX = 0.0 ! ! A1 A(2,1,6) 99.9247 -DE/DX = 0.0 ! ! A2 A(2,1,10) 102.069 -DE/DX = 0.0 ! ! A3 A(2,1,11) 87.3944 -DE/DX = 0.0 ! ! A4 A(6,1,10) 120.9576 -DE/DX = 0.0 ! ! A5 A(6,1,11) 121.7669 -DE/DX = 0.0 ! ! A6 A(10,1,11) 113.3647 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.8898 -DE/DX = 0.0 ! ! A8 A(1,2,8) 89.611 -DE/DX = 0.0 ! ! A9 A(1,2,9) 90.0774 -DE/DX = 0.0 ! ! A10 A(3,2,8) 120.9006 -DE/DX = 0.0 ! ! A11 A(3,2,9) 120.6494 -DE/DX = 0.0 ! ! A12 A(8,2,9) 114.2038 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.8863 -DE/DX = 0.0 ! ! A14 A(2,3,7) 120.9027 -DE/DX = 0.0 ! ! A15 A(2,3,16) 120.6501 -DE/DX = 0.0 ! ! A16 A(4,3,7) 89.6007 -DE/DX = 0.0 ! ! A17 A(4,3,16) 90.0805 -DE/DX = 0.0 ! ! A18 A(7,3,16) 114.2053 -DE/DX = 0.0 ! ! A19 A(3,4,5) 99.9217 -DE/DX = 0.0 ! ! A20 A(3,4,12) 87.4024 -DE/DX = 0.0 ! ! A21 A(3,4,13) 102.0605 -DE/DX = 0.0 ! ! A22 A(5,4,12) 121.7662 -DE/DX = 0.0 ! ! A23 A(5,4,13) 120.9582 -DE/DX = 0.0 ! ! A24 A(12,4,13) 113.3664 -DE/DX = 0.0 ! ! A25 A(4,5,6) 120.7142 -DE/DX = 0.0 ! ! A26 A(4,5,14) 120.14 -DE/DX = 0.0 ! ! A27 A(6,5,14) 118.3417 -DE/DX = 0.0 ! ! A28 A(1,6,5) 120.7135 -DE/DX = 0.0 ! ! A29 A(1,6,15) 120.1403 -DE/DX = 0.0 ! ! A30 A(5,6,15) 118.3417 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 52.0736 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 175.0083 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -70.7879 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 176.9239 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -60.1414 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) 54.0624 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) -69.733 -DE/DX = 0.0 ! ! D8 D(11,1,2,8) 53.2017 -DE/DX = 0.0 ! ! D9 D(11,1,2,9) 167.4055 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -59.6222 -DE/DX = 0.0 ! ! D11 D(2,1,6,15) 109.9372 -DE/DX = 0.0 ! ! D12 D(10,1,6,5) -170.2616 -DE/DX = 0.0 ! ! D13 D(10,1,6,15) -0.7022 -DE/DX = 0.0 ! ! D14 D(11,1,6,5) 33.477 -DE/DX = 0.0 ! ! D15 D(11,1,6,15) -156.9637 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -0.0037 -DE/DX = 0.0 ! ! D17 D(1,2,3,7) 101.9941 -DE/DX = 0.0 ! ! D18 D(1,2,3,16) -102.483 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) -102.0158 -DE/DX = 0.0 ! ! D20 D(8,2,3,7) -0.018 -DE/DX = 0.0 ! ! D21 D(8,2,3,16) 155.5049 -DE/DX = 0.0 ! ! D22 D(9,2,3,4) 102.4737 -DE/DX = 0.0 ! ! D23 D(9,2,3,7) -155.5285 -DE/DX = 0.0 ! ! D24 D(9,2,3,16) -0.0056 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -52.0688 -DE/DX = 0.0 ! ! D26 D(2,3,4,12) 69.7384 -DE/DX = 0.0 ! ! D27 D(2,3,4,13) -176.9155 -DE/DX = 0.0 ! ! D28 D(7,3,4,5) -175.0006 -DE/DX = 0.0 ! ! D29 D(7,3,4,12) -53.1934 -DE/DX = 0.0 ! ! D30 D(7,3,4,13) 60.1527 -DE/DX = 0.0 ! ! D31 D(16,3,4,5) 70.7941 -DE/DX = 0.0 ! ! D32 D(16,3,4,12) -167.3988 -DE/DX = 0.0 ! ! D33 D(16,3,4,13) -54.0526 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 59.6316 -DE/DX = 0.0 ! ! D35 D(3,4,5,14) -109.9301 -DE/DX = 0.0 ! ! D36 D(12,4,5,6) -33.4752 -DE/DX = 0.0 ! ! D37 D(12,4,5,14) 156.9632 -DE/DX = 0.0 ! ! D38 D(13,4,5,6) 170.2585 -DE/DX = 0.0 ! ! D39 D(13,4,5,14) 0.6969 -DE/DX = 0.0 ! ! D40 D(4,5,6,1) -0.0091 -DE/DX = 0.0 ! ! D41 D(4,5,6,15) -169.7523 -DE/DX = 0.0 ! ! D42 D(14,5,6,1) 169.7364 -DE/DX = 0.0 ! ! D43 D(14,5,6,15) -0.0069 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-121|Freq|RPM6|ZDO|C6H10|WLT113|21-Feb-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||WLT_ exercise 1_cyclohexene_frozen_TS_MOs_opt||0,1|C,2.28448283,1.33620688, 0.|C,0.44841083,0.61699788,-0.763751|C,0.44822983,-0.76475912,-0.76371 1|C,2.28427083,-1.48431312,0.000008|C,3.16486883,-0.77966112,-0.794828 |C,3.16504083,0.63142588,-0.794765|H,-0.07916817,-1.32076912,0.001234| H,-0.07909817,1.17316088,0.001019|H,0.61208483,1.16921388,-1.681289|H, 2.17097983,2.40664688,-0.108799|H,1.96884483,0.96624888,0.970542|H,1.9 6885983,-1.11435212,0.970619|H,2.17045483,-2.55470712,-0.108902|H,3.75 092083,-1.29699712,-1.553966|H,3.75130983,1.14868688,-1.553786|H,0.611 66783,-1.31708312,-1.681225||Version=EM64W-G09RevD.01|State=1-A|HF=0.1 128602|RMSD=8.158e-010|RMSF=6.188e-006|ZeroPoint=0.1292311|Thermal=0.1 356493|Dipole=-0.2091946,0.0000161,0.0581612|DipoleDeriv=-0.0167533,-0 .02849,0.0366359,0.0154579,-0.3493887,0.0161839,0.0229348,-0.0226496,- 0.2929931,-0.3826561,0.183788,0.0487842,0.0124694,-0.2245538,0.0140536 ,-0.0700213,0.0043144,-0.304073,-0.382721,-0.1837955,0.0487746,-0.0124 908,-0.2244759,-0.0140753,-0.0700494,-0.0042994,-0.3040863,-0.016779,0 .028475,0.0366044,-0.015494,-0.3493927,-0.0161779,0.0229592,0.0226329, -0.2929909,-0.2889309,0.139901,-0.0578606,-0.0823657,-0.1166969,-0.073 8292,0.0760255,0.0396482,-0.177478,-0.2890075,-0.1398762,-0.0578915,0. 082395,-0.1166571,0.0738341,0.0760521,-0.0396576,-0.1774793,0.1905425, 0.0227439,0.0029568,0.0557362,0.1310144,-0.0210792,-0.0758061,-0.06314 64,0.1305125,0.1905263,-0.0227635,0.002953,-0.0557391,0.1310398,0.0210 775,-0.0757608,0.0631587,0.1305141,0.1073056,0.0066489,-0.0093937,-0.0 30195,0.1317006,-0.0397349,0.0917648,-0.0751267,0.1680981,0.1012415,-0 .0268865,0.0084953,0.0108992,0.2531699,0.0263051,0.007258,-0.0253146,0 .1103642,0.1051419,-0.0220965,-0.0130222,-0.0005931,0.0626171,-0.02990 45,0.0072051,0.0754217,0.1989072,0.1051441,0.022059,-0.0130015,0.00059 ,0.0626217,0.0299115,0.0072223,-0.0754387,0.1989236,0.1012335,0.026917 2,0.0084838,-0.0108876,0.2531701,-0.0263121,0.007243,0.0253175,0.11034 66,0.184111,-0.0592125,-0.0165822,-0.0734594,0.1120868,0.0406235,-0.05 92945,0.0469803,0.1665992,0.1841751,0.0592102,-0.0165828,0.0734578,0.1 120689,-0.0406198,-0.0592959,-0.0469627,0.1665863,0.1073221,-0.0066225 ,-0.0093783,0.0302188,0.131703,0.0397438,0.0918098,0.0751221,0.168102| Polar=62.7619875,0.0013828,67.1556792,-6.7122294,0.0005376,33.5598074| HyperPolar=61.4399389,-0.0039644,7.5215932,-0.0040527,20.6009475,-0.00 48744,12.0142766,6.2934874,-0.0034577,-1.6901237|PG=C01 [X(C6H10)]|NIm ag=1||0.19139382,-0.16056659,0.51161233,-0.22533269,0.06182094,0.45634 246,0.10482054,0.01144787,0.00334475,0.12538888,0.12212007,-0.00447979 ,0.00255082,-0.12873737,0.62068806,0.04186611,0.00425700,-0.00899831,- 0.12374190,-0.04822499,0.37948139,0.07103112,-0.00605004,-0.00326089,- 0.10992099,-0.07950285,-0.01531027,0.12541043,-0.11014069,-0.00855779, -0.00203406,0.07942878,-0.37925844,0.03106028,0.12883264,0.62066026,0. 02795593,-0.00299040,-0.00079737,-0.01531951,-0.03103239,-0.07616404,- 0.12371021,0.04821528,0.37951175,-0.11024477,0.00180270,0.00618134,0.0 7105612,0.11012376,0.02795430,0.10478181,-0.12212307,0.04186450,0.1914 1864,-0.00178664,-0.00862563,0.00306912,0.00603709,-0.00857528,0.00298 492,-0.01146414,-0.00445725,-0.00426443,0.16064141,0.51155060,0.006183 48,-0.00306949,-0.00291939,-0.00326221,0.00203121,-0.00079776,0.003342 01,-0.00254842,-0.00899844,-0.22531465,-0.06177884,0.45639532,0.036915 85,0.02022895,0.00140960,-0.03095784,-0.02948000,-0.00832956,-0.051117 20,0.03960898,-0.01391435,-0.17036530,-0.14043690,0.15807474,0.3927816 1,0.12882747,-0.04786046,-0.02942315,-0.06241463,-0.08216405,-0.026185 57,-0.07309057,0.08402679,-0.02768971,-0.01277074,-0.16588477,0.105412 96,0.05068233,0.62441540,-0.03288748,-0.02054843,0.00715152,0.02370630 ,0.03119286,0.01019051,0.03095274,-0.03563661,0.01372827,0.10919165,0. 12088628,-0.20247597,-0.24425327,-0.02607791,0.39949018,-0.17037217,0. 14044792,0.15806209,-0.05111481,-0.03958548,-0.01390853,-0.03093577,0. 02946905,-0.00832442,0.03688358,-0.02024330,0.00141385,-0.07192597,-0. 04653600,0.01378072,0.39282459,0.01277592,-0.16590682,-0.10542934,0.07 312116,0.08402485,0.02769108,0.06240027,-0.08217633,0.02618785,-0.1288 3900,-0.04783671,0.02942228,0.04647762,-0.28668422,-0.04703767,-0.0506 1305,0.62443188,0.10916829,-0.12089178,-0.20245072,0.03096292,0.035636 01,0.01372920,0.02370087,-0.03119871,0.01019174,-0.03288683,0.02055215 ,0.00715430,0.01379366,0.04700906,-0.08021451,-0.24425644,0.02614392,0 .39943451,-0.00957584,-0.00002632,0.00017284,0.00870447,0.00409616,0.0 0666393,-0.06832161,-0.06241182,0.07158624,-0.02634634,0.00131438,0.00 064996,0.00346325,0.00832475,-0.00369467,0.00293266,-0.00822858,-0.003 00066,0.08636291,0.00119136,-0.00042711,0.00003951,-0.01563117,-0.0328 4145,0.02323328,-0.04795310,-0.08052413,0.06514885,0.00142706,0.000576 80,0.00023422,-0.00056424,-0.00090268,0.00045945,0.00010612,0.00102449 ,0.00020266,0.05822522,0.11021598,-0.00403084,0.00000842,-0.00026648,0 .00613033,0.01450069,0.00096685,0.06903504,0.06235705,-0.13008434,-0.0 0450801,0.00035354,0.00112015,0.00149961,0.00271085,-0.00146096,0.0002 7956,-0.00317443,-0.00090225,-0.08126389,-0.08329457,0.14813377,-0.026 34669,-0.00130827,0.00064918,-0.06833333,0.06243461,0.07158055,0.00870 649,-0.00410613,0.00666075,-0.00957775,0.00002778,0.00017309,0.0029346 0,0.00822951,-0.00300113,0.00346207,-0.00832654,-0.00369566,-0.0024967 7,0.00029367,-0.00151548,0.08637850,-0.00142282,0.00057706,-0.00023414 ,0.04797266,-0.08055151,-0.06515165,0.01562613,-0.03284854,-0.02322976 ,-0.00119027,-0.00042714,-0.00003943,-0.00010647,0.00102351,-0.0002022 7,0.00056364,-0.00090171,-0.00045905,-0.00029337,-0.00038958,-0.000332 84,-0.05824551,0.11024966,-0.00451533,-0.00035265,0.00112029,0.0690345 6,-0.06235264,-0.13003810,0.00612987,-0.01450433,0.00097209,-0.0040348 7,-0.00000756,-0.00026621,0.00028137,0.00317751,-0.00090343,0.00150008 ,-0.00271417,-0.00146245,-0.00151622,0.00033347,0.00046647,-0.08125680 ,0.08329678,0.14808124,-0.01846851,-0.00125791,-0.00856068,-0.02854764 ,0.00067205,0.02894390,0.01155691,-0.01311920,0.00293177,-0.00943891,0 .00021567,0.00001633,0.00281653,0.00742448,-0.00267910,0.00137948,-0.0 0735283,-0.00450817,0.00392684,-0.00045520,0.00198925,0.00122343,-0.00 309022,0.01249579,0.03656839,-0.00150108,0.00060961,0.00008678,-0.0114 4365,-0.07984106,0.07974631,-0.00513429,-0.03292885,0.02724765,-0.0011 8370,-0.00040480,-0.00004039,-0.00008040,0.00092283,-0.00028709,0.0007 5755,-0.00072805,-0.00041106,0.00051803,-0.00299720,0.00031992,0.00194 876,0.00602472,-0.00663603,0.01682098,0.10981293,-0.01320239,-0.000792 27,-0.00641566,0.03166683,0.08798494,-0.17130958,0.00405964,0.00758981 ,-0.00107921,-0.00392720,0.00006798,0.00023152,0.00205894,0.00350863,- 0.00165053,0.00070113,-0.00390584,-0.00182443,0.00125862,-0.00011722,0 .00049904,0.00819181,0.00591011,-0.01959482,-0.02998852,-0.09980702,0. 20009318,-0.03612637,0.01739866,-0.00258618,-0.00393360,-0.00731792,-0 .00098907,-0.00169345,0.00150818,-0.00076617,0.00114226,-0.00084908,-0 .00023582,0.00128095,0.00022072,0.00553669,-0.00321443,0.02520868,0.00 345163,0.00015675,-0.00013516,0.00017123,-0.00071433,-0.00074205,-0.00 015166,-0.00024065,-0.00058844,-0.00030322,0.03939766,0.02037591,-0.22 044637,0.01978253,-0.00381706,-0.00480617,-0.00110518,-0.00030288,0.00 028658,-0.00010260,0.00031922,0.00028994,-0.00018499,0.00219395,-0.000 87904,0.00009650,0.01254313,-0.02692437,-0.00669504,-0.00003825,-0.000 02433,0.00001901,-0.00060334,0.00003121,0.00020090,-0.00026127,0.00003 208,-0.00055195,-0.02998294,0.26538699,-0.00182154,0.02174150,-0.03788 081,-0.00177552,-0.00359494,-0.00006082,-0.00089684,0.00109317,-0.0005 1924,0.00075117,-0.00029466,0.00001328,0.00260326,-0.00118420,0.001669 65,0.00658176,-0.01783959,0.00120709,0.00009250,-0.00011414,0.00017289 ,0.00004160,-0.00007986,0.00003729,-0.00054271,-0.00058369,-0.00011584 ,-0.00599078,-0.01875443,0.04036031,-0.02929339,-0.01833672,0.04411257 ,-0.01576923,-0.01178325,-0.01168931,-0.00730613,0.00886775,-0.0033792 0,0.01036475,0.00056534,-0.00041956,-0.00564417,-0.01011118,0.00273732 ,-0.01575194,0.01212579,0.03000270,0.00080357,-0.00014264,0.00022461,- 0.00064783,0.00002946,-0.00075263,0.00052363,0.00003737,0.00035039,0.0 0539612,-0.00008168,0.00155648,0.05568477,-0.01334742,-0.05732807,0.05 603115,-0.00405481,-0.00210895,-0.00266570,-0.00270071,0.00236349,-0.0 0135821,0.00369425,-0.00247779,-0.00198163,-0.00147649,-0.00386975,0.0 0020730,0.00375963,0.01162447,-0.00990752,0.00015262,-0.00009434,-0.00 000549,0.00033420,0.00038050,-0.00000743,0.00010527,-0.00001173,0.0001 8424,-0.00552760,-0.01311476,0.02072764,0.01711702,0.06418847,0.061650 84,0.05864628,-0.18549653,-0.01504064,-0.00925598,-0.01103237,-0.00457 640,0.00562051,-0.00230131,0.00635843,-0.00052059,-0.00045142,-0.00247 792,-0.00682010,0.00081855,0.01408506,0.00775439,-0.02167300,0.0004781 0,-0.00005353,0.00030808,-0.00036778,0.00025032,0.00050119,0.00036361, 0.00019647,-0.00011531,0.00336995,0.00813411,-0.00390776,-0.06620101,- 0.06252320,0.22286599,0.01036281,-0.00056667,-0.00041939,-0.00730621,- 0.00886553,-0.00337774,-0.01576175,0.01178213,-0.01168598,-0.02927955, 0.01832221,0.04408142,-0.01574812,-0.01212092,0.03000201,-0.00564185,0 .01011034,0.00273743,-0.00064801,-0.00002908,-0.00075274,0.00080361,0. 00014248,0.00022505,0.00085030,0.00007407,0.00040008,0.00003870,-0.000 07076,0.00005654,-0.00072672,-0.00051279,-0.00065567,0.05565737,-0.003 69690,-0.00247687,0.00198160,0.00270220,0.00236566,0.00135815,0.004057 07,-0.00211260,0.00266813,0.01333105,-0.05732928,-0.05603522,-0.003753 93,0.01162739,0.00990403,0.00147715,-0.00387240,-0.00020773,-0.0003339 5,0.00038055,0.00000772,-0.00015293,-0.00009431,0.00000525,-0.00018129 ,-0.00004673,-0.00008239,-0.00008274,0.00012595,-0.00020466,0.00051313 ,0.00102336,-0.00062234,-0.01709979,0.06418753,0.00635494,0.00051963,- 0.00045123,-0.00457476,-0.00561686,-0.00229980,-0.01502904,0.00925259, -0.01102528,0.06161018,-0.05865252,-0.18552023,0.01408393,-0.00775121, -0.02168065,-0.00247515,0.00681716,0.00081787,-0.00036832,-0.00025008, 0.00050090,0.00047791,0.00005341,0.00030819,0.00047092,0.00007686,0.00 019117,-0.00015625,0.00023419,-0.00015279,-0.00065548,0.00062256,-0.00 004199,-0.06616760,0.06253148,0.22289338,0.00114409,0.00084862,-0.0002 3574,-0.00169496,-0.00150956,-0.00076640,-0.00393411,0.00731961,-0.000 98996,-0.03613385,-0.01745179,-0.00259206,-0.00322283,-0.02521386,0.00 345211,0.00128097,-0.00022007,0.00553683,-0.00071431,0.00074241,-0.000 15159,0.00015697,0.00013520,0.00017133,0.00018428,0.00011981,-0.000028 23,-0.00007834,-0.00018283,-0.00002176,0.00003853,0.00008273,-0.000156 40,0.00539821,0.00552018,0.00336687,0.03941165,-0.00032028,0.00028992, 0.00018491,0.00030395,0.00028778,0.00010306,0.00381876,-0.00481008,0.0 0110579,-0.02043041,-0.22043224,-0.01980097,-0.01254810,-0.02691640,0. 00669280,-0.00219476,-0.00087921,-0.00009807,0.00060379,0.00003082,-0. 00020098,0.00003813,-0.00002438,-0.00001911,0.00000875,-0.00003885,0.0 0003626,0.00018284,-0.00018911,0.00019768,0.00007085,0.00012593,-0.000 23409,0.00007531,-0.01311320,-0.00813551,0.03004686,0.26536687,0.00075 190,0.00029418,0.00001328,-0.00089745,-0.00109354,-0.00051922,-0.00177 568,0.00359488,-0.00006110,-0.00182773,-0.02175950,-0.03788459,0.00658 476,0.01783784,0.00120837,0.00260319,0.00118421,0.00166861,0.00004179, 0.00007973,0.00003735,0.00009260,0.00011414,0.00017290,0.00012385,0.00 011417,-0.00004400,-0.00002174,-0.00019761,0.00005148,0.00005640,0.000 20459,-0.00015283,0.00155000,-0.02072951,-0.00391089,-0.00598171,0.018 77655,0.04036663,0.00550889,-0.00041765,0.00155122,-0.00164509,-0.0029 7390,-0.00090804,-0.00232096,0.00281425,-0.00091731,-0.01128356,0.0034 3364,0.02489614,-0.09358613,0.04226768,0.06707144,0.00099312,0.0110825 7,0.00459290,0.00027934,-0.00004587,0.00014957,0.00024631,0.00012126,0 .00025001,0.00020625,0.00012704,-0.00001480,-0.00001076,-0.00004167,-0 .00005384,-0.00040978,0.00009847,-0.00001654,0.00188399,-0.00209479,0. 00271354,-0.00158392,0.00004113,-0.00070321,0.10181700,-0.00053756,-0. 00303991,0.00037056,-0.00001401,0.00053956,0.00012296,0.00002370,-0.00 034531,-0.00002101,-0.00684300,0.00646634,0.00883599,0.04637160,-0.074 80029,-0.06181859,0.01634721,-0.03133037,-0.02176279,0.00002815,0.0000 1637,-0.00000589,-0.00001643,-0.00006857,-0.00010580,-0.00003386,-0.00 005886,0.00007626,0.00054761,-0.00018954,-0.00016443,-0.00011618,0.000 03963,0.00006639,-0.00131992,-0.00069254,0.00056054,-0.00027839,0.0004 5907,0.00083075,-0.05426925,0.10366151,0.00446487,-0.00012406,0.001547 79,-0.00202900,-0.00219465,-0.00079861,-0.00226279,0.00294464,-0.00127 271,0.02732640,-0.00155239,-0.02073606,0.06345789,-0.06558701,-0.12435 723,0.00442126,-0.00715217,0.00030778,0.00042322,-0.00003148,0.0001469 3,0.00029020,-0.00004386,-0.00004052,0.00012936,-0.00002942,0.00029245 ,-0.00014006,-0.00010806,-0.00013242,-0.00037511,0.00005653,-0.0001178 4,0.00402953,-0.00033243,0.00060387,-0.00115883,0.00073098,-0.00069713 ,-0.09776393,0.07317133,0.14498883,-0.01129295,-0.00343095,0.02489517, -0.00231949,-0.00281143,-0.00091642,-0.00164206,0.00297169,-0.00090721 ,0.00550531,0.00041538,0.00155092,0.00098661,-0.01108719,0.00459674,-0 .09362097,-0.04228173,0.06708486,0.00024596,-0.00012128,0.00024990,0.0 0027909,0.00004580,0.00014958,0.00008975,0.00001779,0.00010979,-0.0015 8357,-0.00004040,-0.00070350,0.00188402,0.00209385,0.00271378,-0.00040 925,-0.00009841,-0.00001623,-0.00001093,0.00004163,-0.00005378,-0.0001 8531,0.00012470,-0.00095738,0.10186718,0.00684549,0.00646628,-0.008838 54,-0.00002292,-0.00034419,0.00002135,0.00001494,0.00053844,-0.0001226 3,0.00053457,-0.00304025,-0.00037128,-0.01635725,-0.03132586,0.0217574 2,-0.04638062,-0.07479089,0.06180033,0.00001631,-0.00006855,0.00010574 ,-0.00002824,0.00001636,0.00000585,0.00001419,0.00007203,-0.00006974,0 .00027909,0.00045917,-0.00083047,0.00131913,-0.00069330,-0.00056106,0. 00011632,0.00003966,-0.00006638,-0.00054743,-0.00018951,0.00016467,-0. 00012487,-0.00072893,0.00022565,0.05428739,0.10364858,0.02732568,0.001 54891,-0.02072975,-0.00226235,-0.00294302,-0.00127218,-0.00202709,0.00 219354,-0.00079807,0.00446321,0.00012260,0.00154806,0.00442250,0.00715 056,0.00031090,0.06347505,0.06556714,-0.12433215,0.00029001,0.00004382 ,-0.00004066,0.00042313,0.00003142,0.00014702,0.00014430,-0.00002716,0 .00026634,-0.00115903,-0.00073051,-0.00069750,0.00402993,0.00033155,0. 00060479,-0.00037486,-0.00005651,-0.00011759,-0.00014015,0.00010808,-0 .00013238,-0.00095766,-0.00022556,-0.00000276,-0.09778180,-0.07314500, 0.14495235,-0.00944265,-0.00021455,0.00001599,0.01156571,0.01311242,0. 00292447,-0.02854017,-0.00069393,0.02891113,-0.01846863,0.00125989,-0. 00855846,0.00138271,0.00735461,-0.00450813,0.00281599,-0.00742701,-0.0 0268038,0.00122724,0.00309211,0.01249342,0.00392569,0.00045384,0.00198 984,-0.00262840,-0.00048994,-0.00133160,0.00018413,-0.00000887,0.00012 380,0.00085069,0.00018107,0.00047140,0.00052334,-0.00010532,0.00036335 ,-0.00024038,0.00026129,-0.00054253,0.00009006,-0.00001425,0.00014457, 0.00020609,0.00003377,0.00012934,0.03655025,0.00118582,-0.00040518,0.0 0004052,0.00512180,-0.03293569,-0.02724544,0.01142511,-0.07985683,-0.0 7976230,0.00150422,0.00060865,-0.00008520,-0.00075808,-0.00072947,0.00 041197,0.00008020,0.00092439,0.00028761,-0.00194699,0.00602461,0.00663 154,-0.00051941,-0.00299703,-0.00032034,0.00049008,-0.00041788,-0.0000 3158,-0.00011992,-0.00003878,-0.00011428,-0.00007424,-0.00004675,-0.00 007695,-0.00003736,-0.00001177,-0.00019650,0.00058858,0.00003202,0.000 58379,-0.00001780,0.00007204,0.00002710,-0.00012710,-0.00005886,0.0000 2942,-0.01679481,0.10983672,-0.00392647,-0.00006738,0.00023157,0.00405 618,-0.00758942,-0.00107752,0.03162756,-0.08799773,-0.17130308,-0.0131 9660,0.00079349,-0.00641189,0.00070190,0.00390460,-0.00182352,0.002057 87,-0.00350798,-0.00165041,0.00818796,-0.00591431,-0.01959786,0.001257 42,0.00011701,0.00049876,-0.00133098,0.00003202,0.00057536,-0.00002833 ,-0.00003627,-0.00004407,0.00040013,0.00008230,0.00019128,0.00035015,- 0.00018425,-0.00011543,-0.00030312,0.00055202,-0.00011576,0.00010992,0 .00006970,0.00026641,-0.00001502,-0.00007632,0.00029233,-0.02994729,0. 09982231,0.20008350||0.00001435,-0.00000259,-0.00000928,0.00000157,-0. 00001612,-0.00000008,-0.00001549,0.00001365,-0.00000932,0.00001480,0.0 0000241,0.00000408,-0.00000940,0.00000618,0.00000265,-0.00000701,-0.00 000236,0.00000946,0.00001227,-0.00000062,0.00000266,-0.00000094,-0.000 00036,-0.00000056,0.00000197,0.00000017,0.00000139,0.00000230,0.000001 00,0.00000151,-0.00000604,-0.00000031,-0.00000047,-0.00000098,-0.00000 061,0.00000244,-0.00000182,0.00000002,-0.00000162,-0.00000164,0.000000 29,-0.00000067,-0.00000038,-0.00000064,-0.00000002,-0.00000356,-0.0000 0011,-0.00000216|||@ A COMPLEXITY IS MERELY A DISARRANGEMENT OF SIMPLICITIES. -- G. O. ABELL IN "EXPLORATION OF THE UNIVERSE" Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 21 14:54:23 2017.