Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5356. 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 23-Oct-2017 ****************************************** %chk=H:\Year 3 TS Lab\Exercise 1\CYCLOHEXENE_TS_IRC_PM6_2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity gfprint integral=grid=ult rafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.25656 0.71214 -0.28448 H 1.84018 1.23284 -1.04321 C 1.26379 -0.69893 -0.2854 H 1.85217 -1.2125 -1.04536 C 0.37134 1.41192 0.5097 H 0.25182 2.48164 0.40034 H 0.05924 1.0407 1.48083 C 0.38803 -1.40916 0.50956 H 0.07011 -1.04191 1.48036 H 0.279 -2.47987 0.39912 C -1.45322 -0.69787 -0.25402 H -1.97746 -1.25599 0.51169 H -1.28717 -1.25065 -1.17073 C -1.45971 0.68382 -0.25409 H -1.29774 1.23713 -1.17109 H -1.99086 1.23705 0.5104 Add virtual bond connecting atoms C11 and C8 Dist= 4.00D+00. Add virtual bond connecting atoms C14 and C5 Dist= 3.99D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4111 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3799 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0897 calculate D2E/DX2 analytically ! ! R5 R(3,8) 1.3796 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0819 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0855 calculate D2E/DX2 analytically ! ! R8 R(5,14) 2.1134 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0855 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0819 calculate D2E/DX2 analytically ! ! R11 R(8,11) 2.1164 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0829 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0833 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3817 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0832 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0829 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.3354 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1333 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 120.7166 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.3272 calculate D2E/DX2 analytically ! ! A5 A(1,3,8) 120.7414 calculate D2E/DX2 analytically ! ! A6 A(4,3,8) 120.1307 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 120.9379 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 121.7312 calculate D2E/DX2 analytically ! ! A9 A(1,5,14) 99.9681 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 113.3778 calculate D2E/DX2 analytically ! ! A11 A(6,5,14) 102.028 calculate D2E/DX2 analytically ! ! A12 A(7,5,14) 87.5013 calculate D2E/DX2 analytically ! ! A13 A(3,8,9) 121.807 calculate D2E/DX2 analytically ! ! A14 A(3,8,10) 120.9724 calculate D2E/DX2 analytically ! ! A15 A(3,8,11) 99.866 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 113.3652 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 87.3729 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 102.0112 calculate D2E/DX2 analytically ! ! A19 A(8,11,12) 89.5902 calculate D2E/DX2 analytically ! ! A20 A(8,11,13) 90.0269 calculate D2E/DX2 analytically ! ! A21 A(8,11,14) 109.8881 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.1788 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.8739 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.7274 calculate D2E/DX2 analytically ! ! A25 A(5,14,11) 109.9028 calculate D2E/DX2 analytically ! ! A26 A(5,14,15) 90.024 calculate D2E/DX2 analytically ! ! A27 A(5,14,16) 89.6456 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.6741 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.8738 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.2079 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0454 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,8) -169.8114 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 169.6327 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,8) -0.1333 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -0.6977 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) -156.8398 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,14) 109.9134 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) -170.1908 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,7) 33.6671 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,14) -59.5797 calculate D2E/DX2 analytically ! ! D11 D(1,3,8,9) -33.3968 calculate D2E/DX2 analytically ! ! D12 D(1,3,8,10) 170.1805 calculate D2E/DX2 analytically ! ! D13 D(1,3,8,11) 59.6481 calculate D2E/DX2 analytically ! ! D14 D(4,3,8,9) 157.0211 calculate D2E/DX2 analytically ! ! D15 D(4,3,8,10) 0.5984 calculate D2E/DX2 analytically ! ! D16 D(4,3,8,11) -109.9341 calculate D2E/DX2 analytically ! ! D17 D(1,5,14,11) 52.0868 calculate D2E/DX2 analytically ! ! D18 D(1,5,14,15) -70.7816 calculate D2E/DX2 analytically ! ! D19 D(1,5,14,16) 175.0102 calculate D2E/DX2 analytically ! ! D20 D(6,5,14,11) 176.9174 calculate D2E/DX2 analytically ! ! D21 D(6,5,14,15) 54.049 calculate D2E/DX2 analytically ! ! D22 D(6,5,14,16) -60.1592 calculate D2E/DX2 analytically ! ! D23 D(7,5,14,11) -69.705 calculate D2E/DX2 analytically ! ! D24 D(7,5,14,15) 167.4265 calculate D2E/DX2 analytically ! ! D25 D(7,5,14,16) 53.2183 calculate D2E/DX2 analytically ! ! D26 D(3,8,11,12) -174.9162 calculate D2E/DX2 analytically ! ! D27 D(3,8,11,13) 70.9045 calculate D2E/DX2 analytically ! ! D28 D(3,8,11,14) -52.0198 calculate D2E/DX2 analytically ! ! D29 D(9,8,11,12) -53.0759 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,13) -167.2551 calculate D2E/DX2 analytically ! ! D31 D(9,8,11,14) 69.8206 calculate D2E/DX2 analytically ! ! D32 D(10,8,11,12) 60.2607 calculate D2E/DX2 analytically ! ! D33 D(10,8,11,13) -53.9186 calculate D2E/DX2 analytically ! ! D34 D(10,8,11,14) -176.8428 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,5) -0.0454 calculate D2E/DX2 analytically ! ! D36 D(8,11,14,15) 102.3857 calculate D2E/DX2 analytically ! ! D37 D(8,11,14,16) -102.0971 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,5) 101.926 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -155.6429 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) -0.1257 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,5) -102.4968 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) -0.0656 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 155.4515 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.256556 0.712144 -0.284476 2 1 0 1.840178 1.232836 -1.043208 3 6 0 1.263786 -0.698929 -0.285398 4 1 0 1.852172 -1.212504 -1.045355 5 6 0 0.371344 1.411918 0.509702 6 1 0 0.251824 2.481638 0.400337 7 1 0 0.059242 1.040704 1.480832 8 6 0 0.388028 -1.409155 0.509563 9 1 0 0.070108 -1.041907 1.480355 10 1 0 0.279001 -2.479867 0.399121 11 6 0 -1.453217 -0.697874 -0.254022 12 1 0 -1.977463 -1.255986 0.511686 13 1 0 -1.287171 -1.250652 -1.170733 14 6 0 -1.459712 0.683823 -0.254093 15 1 0 -1.297740 1.237130 -1.171092 16 1 0 -1.990862 1.237051 0.510401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089683 0.000000 3 C 1.411092 2.153653 0.000000 4 H 2.153594 2.445370 1.089721 0.000000 5 C 1.379856 2.145011 2.425760 3.390965 0.000000 6 H 2.146990 2.483183 3.407390 4.277596 1.081918 7 H 2.158199 3.095065 2.756233 3.830557 1.085496 8 C 2.425850 3.391158 1.379614 2.144798 2.821122 9 H 2.756625 3.830923 2.158792 3.095814 2.655968 10 H 3.407617 4.278054 2.147116 2.483463 3.894451 11 C 3.054824 3.898321 2.717184 3.437535 2.891975 12 H 3.868629 4.815217 3.383984 4.134292 3.554520 13 H 3.332952 3.995533 2.756011 3.142077 3.558625 14 C 2.716586 3.437062 3.054574 3.897528 2.113355 15 H 2.754292 3.140526 3.330795 3.992300 2.375176 16 H 3.384240 4.134076 3.869632 4.815559 2.368670 6 7 8 9 10 6 H 0.000000 7 H 1.811311 0.000000 8 C 3.894708 2.655800 0.000000 9 H 3.689828 2.082639 1.085533 0.000000 10 H 4.961580 3.689555 1.081900 1.811196 0.000000 11 C 3.666694 2.884424 2.116404 2.333868 2.569567 12 H 4.353384 3.219037 2.370446 2.275235 2.569472 13 H 4.332061 3.754189 2.377984 2.985640 2.535410 14 C 2.567055 2.333356 2.894455 2.885620 3.668616 15 H 2.533641 2.985412 3.559387 3.754356 4.332176 16 H 2.567246 2.276667 3.558304 3.222120 4.356620 11 12 13 14 15 11 C 0.000000 12 H 1.082881 0.000000 13 H 1.083279 1.818534 0.000000 14 C 1.381712 2.148800 2.147602 0.000000 15 H 2.146959 3.083730 2.487804 1.083176 0.000000 16 H 2.148800 2.493073 3.083838 1.082882 1.818746 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.256556 0.712144 -0.284476 2 1 0 1.840178 1.232836 -1.043208 3 6 0 1.263786 -0.698929 -0.285398 4 1 0 1.852172 -1.212504 -1.045355 5 6 0 0.371344 1.411918 0.509702 6 1 0 0.251824 2.481638 0.400337 7 1 0 0.059242 1.040704 1.480832 8 6 0 0.388028 -1.409155 0.509563 9 1 0 0.070108 -1.041907 1.480355 10 1 0 0.279001 -2.479867 0.399121 11 6 0 -1.453217 -0.697874 -0.254022 12 1 0 -1.977463 -1.255986 0.511686 13 1 0 -1.287171 -1.250652 -1.170733 14 6 0 -1.459712 0.683823 -0.254093 15 1 0 -1.297740 1.237130 -1.171092 16 1 0 -1.990862 1.237051 0.510401 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3983717 3.8664251 2.4553718 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.374546972707 1.345756531839 -0.537581731379 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 3.477432879415 2.329721630314 -1.971377419635 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 C3 Shell 3 SP 6 bf 6 - 9 2.388209254765 -1.320784993914 -0.539324058873 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 H4 Shell 4 S 6 bf 10 - 10 3.500097495817 -2.291301275198 -1.975434661643 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 C5 Shell 5 SP 6 bf 11 - 14 0.701738940317 2.668138021451 0.963197189384 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 H6 Shell 6 S 6 bf 15 - 15 0.475879204869 4.689615897411 0.756527290861 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 16 - 16 0.111951519596 1.966645321610 2.798366928813 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 0.733266255684 -2.662917354604 0.962934517452 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 0.132484637481 -1.968919113097 2.797465529448 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 0.527234752332 -4.686269767965 0.754229383883 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 -2.746182317136 -1.318790489705 -0.480032011728 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 -3.736863856590 -2.373469158499 0.966946406032 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 -2.432401023213 -2.363389573517 -2.212364744732 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 -2.758455659602 1.292238440940 -0.480166182283 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -2.452372766705 2.337837088086 -2.213043156413 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 -3.762183523407 2.337688014810 0.964518107951 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 144.0445843388 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860977022 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -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 nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.17D-03 Max=3.80D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.76D-04 Max=5.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.10D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.64D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.87D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.64D-07 Max=5.12D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.30D-08 Max=1.67D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.64D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05763 -0.95266 -0.92629 -0.80595 -0.75186 Alpha occ. eigenvalues -- -0.65651 -0.61926 -0.58822 -0.53050 -0.51235 Alpha occ. eigenvalues -- -0.50181 -0.46232 -0.46104 -0.44018 -0.42925 Alpha occ. eigenvalues -- -0.32754 -0.32533 Alpha virt. eigenvalues -- 0.01730 0.03068 0.09824 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20972 0.21009 0.21631 0.21823 0.22491 Alpha virt. eigenvalues -- 0.22903 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24464 0.24926 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05763 -0.95266 -0.92629 -0.80595 -0.75186 1 1 C 1S 0.42088 -0.30312 0.28850 -0.26970 0.18309 2 1PX -0.08892 -0.01647 -0.08421 -0.15099 0.01522 3 1PY -0.06894 0.06998 0.20399 0.20305 0.12129 4 1PZ 0.05886 -0.01133 0.06468 0.17741 0.00904 5 2 H 1S 0.13879 -0.12323 0.13547 -0.18309 0.11891 6 3 C 1S 0.42078 -0.30488 -0.28712 -0.26941 -0.18328 7 1PX -0.08942 -0.01524 0.08202 -0.14879 -0.01679 8 1PY 0.06802 -0.06888 0.20533 -0.20505 0.12099 9 1PZ 0.05902 -0.01185 -0.06466 0.17734 -0.00840 10 4 H 1S 0.13875 -0.12402 -0.13486 -0.18295 -0.11923 11 5 C 1S 0.34960 -0.08771 0.47074 0.36857 0.04165 12 1PX 0.04204 -0.11805 0.05636 -0.05888 0.16505 13 1PY -0.09816 0.03916 0.01140 0.08470 -0.02230 14 1PZ -0.05786 0.03517 -0.05755 0.12103 -0.05028 15 6 H 1S 0.12162 -0.01552 0.22685 0.21647 -0.00732 16 7 H 1S 0.16156 -0.00725 0.17528 0.23621 -0.03346 17 8 C 1S 0.34906 -0.09089 -0.47041 0.36893 -0.04119 18 1PX 0.04092 -0.11756 -0.05563 -0.05799 -0.16447 19 1PY 0.09870 -0.04052 0.01075 -0.08538 -0.02397 20 1PZ -0.05789 0.03573 0.05761 0.12081 0.05099 21 9 H 1S 0.16130 -0.00833 -0.17530 0.23630 0.03426 22 10 H 1S 0.12135 -0.01698 -0.22674 0.21664 0.00746 23 11 C 1S 0.27685 0.50579 -0.12114 -0.12833 0.40906 24 1PX 0.04555 -0.04561 -0.03296 0.05774 -0.03555 25 1PY 0.06316 0.14408 0.08445 -0.08266 -0.27866 26 1PZ 0.01255 -0.00504 -0.01085 0.06202 -0.00307 27 12 H 1S 0.11313 0.21045 -0.08005 -0.01928 0.28968 28 13 H 1S 0.11880 0.19628 -0.08284 -0.05945 0.27215 29 14 C 1S 0.27721 0.50662 0.11757 -0.12767 -0.40893 30 1PX 0.04628 -0.04408 0.03268 0.05699 0.03825 31 1PY -0.06250 -0.14395 0.08591 0.08368 -0.27826 32 1PZ 0.01257 -0.00501 0.01096 0.06212 0.00339 33 15 H 1S 0.11909 0.19688 0.08148 -0.05909 -0.27206 34 16 H 1S 0.11327 0.21101 0.07854 -0.01890 -0.28951 6 7 8 9 10 O O O O O Eigenvalues -- -0.65651 -0.61926 -0.58822 -0.53050 -0.51235 1 1 C 1S 0.28068 0.00120 0.02515 -0.02006 -0.01944 2 1PX 0.06967 0.12864 0.20803 0.18765 0.13950 3 1PY 0.16706 0.29782 -0.03660 -0.28549 0.05555 4 1PZ -0.11746 -0.23166 -0.13227 -0.15970 -0.06970 5 2 H 1S 0.25973 0.24382 0.13849 0.04659 0.10149 6 3 C 1S -0.28054 0.00141 0.02491 -0.01964 -0.02018 7 1PX -0.07114 0.13173 0.20730 0.18479 0.14164 8 1PY 0.16619 -0.29630 0.03907 0.28740 -0.05408 9 1PZ 0.11736 -0.23218 -0.13223 -0.15998 -0.07244 10 4 H 1S -0.25943 0.24406 0.13817 0.04727 0.10307 11 5 C 1S -0.23974 0.06006 -0.00918 -0.00419 0.02917 12 1PX 0.15048 0.01337 -0.08354 -0.24122 -0.00975 13 1PY -0.11811 0.34631 0.09840 0.04683 0.04607 14 1PZ -0.25314 -0.15542 0.15887 0.30644 0.14943 15 6 H 1S -0.18714 0.26320 0.05776 0.03523 0.03177 16 7 H 1S -0.24410 -0.14799 0.10459 0.23658 0.10710 17 8 C 1S 0.23981 0.05982 -0.00897 -0.00439 0.02851 18 1PX -0.14941 0.01712 -0.08233 -0.24056 -0.01030 19 1PY -0.12030 -0.34582 -0.09945 -0.04954 -0.05245 20 1PZ 0.25301 -0.15579 0.15874 0.30686 0.14736 21 9 H 1S 0.24405 -0.14808 0.10467 0.23683 0.10433 22 10 H 1S 0.18747 0.26290 0.05788 0.03509 0.03613 23 11 C 1S -0.14369 0.01060 -0.00328 -0.02067 0.02199 24 1PX 0.03132 -0.00506 -0.19991 0.11040 0.11313 25 1PY 0.09390 -0.09608 -0.04517 -0.19134 0.56157 26 1PZ 0.04928 -0.13639 0.42607 -0.22182 -0.03098 27 12 H 1S -0.07773 -0.02114 0.28196 -0.07403 -0.25544 28 13 H 1S -0.12453 0.11946 -0.24203 0.19903 -0.16971 29 14 C 1S 0.14378 0.01004 -0.00307 -0.02069 0.02217 30 1PX -0.03225 -0.00580 -0.20083 0.10880 0.11859 31 1PY 0.09337 0.09567 0.04353 0.19228 -0.56046 32 1PZ -0.05010 -0.13633 0.42620 -0.22162 -0.03042 33 15 H 1S 0.12489 0.11906 -0.24224 0.19888 -0.16967 34 16 H 1S 0.07744 -0.02141 0.28226 -0.07401 -0.25528 11 12 13 14 15 O O O O O Eigenvalues -- -0.50181 -0.46232 -0.46104 -0.44018 -0.42925 1 1 C 1S -0.06387 0.02944 -0.06310 0.04691 0.02037 2 1PX 0.14376 0.30620 -0.22288 0.04409 0.14777 3 1PY 0.00528 0.18880 -0.00795 -0.38644 -0.00568 4 1PZ -0.20115 0.25497 0.23227 0.19974 -0.13662 5 2 H 1S 0.12728 0.08081 -0.26592 -0.22328 0.16120 6 3 C 1S 0.06364 0.01645 0.06737 0.04715 -0.02017 7 1PX -0.14108 0.26020 0.27783 0.04191 -0.14638 8 1PY 0.00269 -0.18111 -0.04236 0.38659 -0.00510 9 1PZ 0.20121 0.29379 -0.17981 0.19856 0.13839 10 4 H 1S -0.12603 0.02849 0.27727 -0.22142 -0.16245 11 5 C 1S -0.05038 -0.01221 0.05182 0.00582 -0.01067 12 1PX -0.09008 0.30093 0.14360 0.07359 -0.10529 13 1PY 0.48439 -0.04625 0.00657 0.33040 -0.05631 14 1PZ -0.11700 0.25396 -0.27143 -0.03817 0.23653 15 6 H 1S 0.34761 -0.09045 0.04458 0.26979 -0.06177 16 7 H 1S -0.18614 0.11077 -0.19033 -0.15904 0.18389 17 8 C 1S 0.05079 -0.00174 -0.05320 0.00561 0.01050 18 1PX 0.08517 0.32179 -0.08289 0.07607 0.10629 19 1PY 0.48473 0.04692 0.01512 -0.32926 -0.05704 20 1PZ 0.11955 0.19631 0.31532 -0.03640 -0.23666 21 9 H 1S 0.18756 0.07139 0.20848 -0.15765 -0.18478 22 10 H 1S -0.34727 -0.07975 -0.06197 0.26927 0.06331 23 11 C 1S 0.02263 0.01005 -0.00008 0.00365 0.00041 24 1PX 0.00009 -0.28946 -0.14770 -0.16931 -0.15866 25 1PY -0.00001 -0.03595 -0.00223 0.10770 -0.00175 26 1PZ 0.04524 -0.21476 0.25031 -0.05036 0.37592 27 12 H 1S 0.03359 0.00468 0.20698 -0.00931 0.28274 28 13 H 1S -0.02554 0.11071 -0.18984 -0.03064 -0.27932 29 14 C 1S -0.02231 0.01010 0.00192 0.00347 -0.00037 30 1PX 0.00105 -0.31339 0.08956 -0.16889 0.15868 31 1PY -0.00718 0.03287 0.00563 -0.10935 0.00003 32 1PZ -0.04593 -0.16286 -0.28617 -0.04921 -0.37590 33 15 H 1S 0.02350 0.07223 0.20727 -0.03164 0.27960 34 16 H 1S -0.03682 0.04509 -0.20180 -0.00828 -0.28246 16 17 18 19 20 O O V V V Eigenvalues -- -0.32754 -0.32533 0.01730 0.03068 0.09824 1 1 C 1S 0.00102 0.00646 -0.00447 0.01691 -0.05390 2 1PX -0.17511 0.35841 -0.23271 0.34039 -0.30347 3 1PY -0.03410 0.02670 -0.04864 0.01042 -0.00437 4 1PZ -0.22695 0.31834 -0.21264 0.28996 -0.29885 5 2 H 1S 0.05301 -0.01154 -0.03345 -0.01138 0.00080 6 3 C 1S -0.00008 0.00630 -0.00401 -0.01675 0.05369 7 1PX 0.23658 0.32244 -0.22519 -0.34685 0.30393 8 1PY -0.03606 -0.01715 0.04637 0.00820 -0.00129 9 1PZ 0.27926 0.27244 -0.20537 -0.29487 0.29809 10 4 H 1S -0.05421 -0.00168 -0.03380 0.01060 -0.00120 11 5 C 1S 0.05373 -0.04943 -0.08137 -0.01932 -0.04949 12 1PX -0.46179 0.07604 0.47892 -0.02404 0.34808 13 1PY -0.15905 0.05257 0.14750 0.00822 0.10048 14 1PZ -0.26668 -0.01933 0.28353 -0.01761 0.17991 15 6 H 1S -0.04058 0.01229 0.00713 -0.00180 -0.02144 16 7 H 1S -0.00200 -0.09749 0.01318 -0.07274 0.01754 17 8 C 1S -0.06083 -0.03923 -0.08108 0.01706 0.04888 18 1PX 0.47069 -0.00594 0.48068 0.03674 -0.34784 19 1PY -0.16082 -0.02408 -0.14273 0.00454 0.09655 20 1PZ 0.25938 -0.06531 0.28318 0.02544 -0.17944 21 9 H 1S -0.01532 -0.09577 0.01101 0.07273 -0.01731 22 10 H 1S 0.04189 0.00516 0.00687 0.00184 0.02145 23 11 C 1S 0.03205 0.07245 0.04623 -0.06934 -0.05825 24 1PX -0.17493 0.49555 0.22115 -0.48489 -0.34834 25 1PY -0.03229 -0.09511 -0.04195 0.06730 0.05449 26 1PZ -0.09222 0.19442 0.09353 -0.19575 -0.14613 27 12 H 1S 0.05258 0.00522 0.04779 0.04347 -0.00081 28 13 H 1S 0.07746 0.01703 0.04226 0.03191 0.00219 29 14 C 1S -0.01892 0.07708 0.04440 0.07070 0.05861 30 1PX 0.25880 0.45534 0.20681 0.48926 0.34863 31 1PY -0.01263 0.10371 0.04220 0.07313 0.05803 32 1PZ 0.12508 0.17613 0.08818 0.19863 0.14709 33 15 H 1S -0.07337 0.02986 0.04326 -0.03057 -0.00164 34 16 H 1S -0.05115 0.01484 0.04923 -0.04255 0.00081 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20972 0.21009 0.21631 1 1 C 1S -0.14308 0.07291 0.00774 0.02365 -0.24427 2 1PX -0.06097 -0.29754 -0.00668 -0.00097 0.07514 3 1PY 0.56915 0.05872 -0.03592 0.01927 -0.15039 4 1PZ 0.04849 0.29489 -0.00597 0.00495 -0.07107 5 2 H 1S -0.10994 0.31114 0.01333 -0.02144 0.16598 6 3 C 1S 0.14372 0.07129 -0.00474 0.02459 -0.23980 7 1PX 0.05305 -0.29586 0.00669 -0.00142 0.06902 8 1PY 0.56929 -0.06584 -0.03792 -0.01524 0.15106 9 1PZ -0.04606 0.29569 0.00659 0.00428 -0.06785 10 4 H 1S 0.11171 0.31062 -0.01571 -0.02010 0.16671 11 5 C 1S -0.03981 -0.14425 0.02811 -0.02011 0.14595 12 1PX -0.13231 -0.22035 0.00042 -0.00955 0.11383 13 1PY 0.22544 0.08758 0.00453 0.03986 -0.40371 14 1PZ 0.02788 0.31206 0.00461 -0.01857 0.07716 15 6 H 1S -0.24689 0.04651 -0.02847 -0.02696 0.29787 16 7 H 1S 0.07433 -0.20608 -0.01736 0.03954 -0.28350 17 8 C 1S 0.03912 -0.14409 -0.03018 -0.01723 0.14357 18 1PX 0.12813 -0.21971 -0.00161 -0.00898 0.10544 19 1PY 0.22623 -0.09155 -0.00069 -0.04020 0.40422 20 1PZ -0.02569 0.31145 -0.00657 -0.01812 0.08287 21 9 H 1S -0.07590 -0.20521 0.02188 0.03770 -0.28765 22 10 H 1S 0.24702 0.04464 0.02454 -0.02962 0.29959 23 11 C 1S 0.01089 0.00304 0.20381 -0.03559 0.01636 24 1PX 0.00019 0.01134 0.07429 0.16808 0.00080 25 1PY 0.02352 -0.00194 0.62792 -0.01074 -0.01539 26 1PZ 0.00053 -0.00452 0.00414 -0.40027 -0.04767 27 12 H 1S 0.00900 0.00533 0.18704 0.40333 0.02833 28 13 H 1S 0.00328 -0.00749 0.14667 -0.37380 -0.06309 29 14 C 1S -0.01078 0.00309 -0.20588 -0.01489 0.01561 30 1PX -0.00043 0.01153 -0.06228 0.17649 0.00049 31 1PY 0.02358 0.00177 0.62541 -0.05336 0.01676 32 1PZ -0.00049 -0.00448 -0.04621 -0.39699 -0.04794 33 15 H 1S -0.00334 -0.00733 -0.18537 -0.35577 -0.06341 34 16 H 1S -0.00919 0.00542 -0.14441 0.42112 0.02830 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22491 0.22903 0.23496 0.23825 1 1 C 1S -0.35029 0.34048 -0.00701 0.07389 0.15052 2 1PX 0.24821 0.13153 0.05847 0.04236 -0.07730 3 1PY -0.02875 -0.05462 -0.03364 0.00442 -0.28544 4 1PZ -0.17282 -0.15531 -0.08035 -0.07022 0.10181 5 2 H 1S 0.04732 -0.39955 -0.05077 -0.11390 0.11132 6 3 C 1S 0.35369 -0.34054 -0.00642 -0.07414 -0.15194 7 1PX -0.24942 -0.13117 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0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85077 22 10 H 1S 0.00000 0.86531 23 11 C 1S 0.00000 0.00000 1.11904 24 1PX 0.00000 0.00000 0.00000 1.02282 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02283 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11573 27 12 H 1S 0.00000 0.86261 28 13 H 1S 0.00000 0.00000 0.85613 29 14 C 1S 0.00000 0.00000 0.00000 1.11894 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02286 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02265 32 1PZ 0.00000 1.11574 33 15 H 1S 0.00000 0.00000 0.85613 34 16 H 1S 0.00000 0.00000 0.00000 0.86253 Gross orbital populations: 1 1 1 C 1S 1.10059 2 1PX 1.00933 3 1PY 0.99342 4 1PZ 1.05095 5 2 H 1S 0.86249 6 3 C 1S 1.10052 7 1PX 1.00978 8 1PY 0.99270 9 1PZ 1.05051 10 4 H 1S 0.86252 11 5 C 1S 1.12396 12 1PX 0.98500 13 1PY 1.08813 14 1PZ 1.07108 15 6 H 1S 0.86537 16 7 H 1S 0.85083 17 8 C 1S 1.12397 18 1PX 0.98543 19 1PY 1.08805 20 1PZ 1.07127 21 9 H 1S 0.85077 22 10 H 1S 0.86531 23 11 C 1S 1.11904 24 1PX 1.02282 25 1PY 1.02283 26 1PZ 1.11573 27 12 H 1S 0.86261 28 13 H 1S 0.85613 29 14 C 1S 1.11894 30 1PX 1.02286 31 1PY 1.02265 32 1PZ 1.11574 33 15 H 1S 0.85613 34 16 H 1S 0.86253 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154281 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862489 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153510 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862519 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268166 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865373 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850832 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268726 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850771 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865308 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280417 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862614 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856134 0.000000 0.000000 0.000000 14 C 0.000000 4.280196 0.000000 0.000000 15 H 0.000000 0.000000 0.856132 0.000000 16 H 0.000000 0.000000 0.000000 0.862532 Mulliken charges: 1 1 C -0.154281 2 H 0.137511 3 C -0.153510 4 H 0.137481 5 C -0.268166 6 H 0.134627 7 H 0.149168 8 C -0.268726 9 H 0.149229 10 H 0.134692 11 C -0.280417 12 H 0.137386 13 H 0.143866 14 C -0.280196 15 H 0.143868 16 H 0.137468 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016770 3 C -0.016029 5 C 0.015629 8 C 0.015195 11 C 0.000836 14 C 0.001140 APT charges: 1 1 C -0.154281 2 H 0.137511 3 C -0.153510 4 H 0.137481 5 C -0.268166 6 H 0.134627 7 H 0.149168 8 C -0.268726 9 H 0.149229 10 H 0.134692 11 C -0.280417 12 H 0.137386 13 H 0.143866 14 C -0.280196 15 H 0.143868 16 H 0.137468 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016770 3 C -0.016029 5 C 0.015629 8 C 0.015195 11 C 0.000836 14 C 0.001140 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5314 Y= -0.0017 Z= 0.1477 Tot= 0.5516 N-N= 1.440445843388D+02 E-N=-2.461389741204D+02 KE=-2.102706993128D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057630 -1.075172 2 O -0.952662 -0.971429 3 O -0.926286 -0.941322 4 O -0.805954 -0.818297 5 O -0.751862 -0.777585 6 O -0.656506 -0.680200 7 O -0.619262 -0.613081 8 O -0.588221 -0.586468 9 O -0.530497 -0.499552 10 O -0.512354 -0.489835 11 O -0.501806 -0.505232 12 O -0.462321 -0.454121 13 O -0.461039 -0.480281 14 O -0.440176 -0.447668 15 O -0.429253 -0.457726 16 O -0.327540 -0.360806 17 O -0.325333 -0.354761 18 V 0.017298 -0.260081 19 V 0.030681 -0.254555 20 V 0.098244 -0.218339 21 V 0.184952 -0.168038 22 V 0.193660 -0.188129 23 V 0.209723 -0.151927 24 V 0.210087 -0.236838 25 V 0.216306 -0.211573 26 V 0.218226 -0.178837 27 V 0.224907 -0.243742 28 V 0.229027 -0.244562 29 V 0.234956 -0.245861 30 V 0.238245 -0.189025 31 V 0.239726 -0.207056 32 V 0.244454 -0.201864 33 V 0.244637 -0.228470 34 V 0.249262 -0.209644 Total kinetic energy from orbitals=-2.102706993128D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.464 -0.020 60.160 -7.645 -0.053 24.970 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079227 0.000031254 -0.000079898 2 1 -0.000008391 -0.000003451 -0.000005709 3 6 0.000098167 -0.000041336 0.000054631 4 1 0.000006231 0.000001923 0.000006743 5 6 0.000186154 -0.000010744 0.000058263 6 1 0.000003951 0.000028681 0.000026022 7 1 -0.000095210 -0.000018636 0.000008262 8 6 -0.000127733 0.000010410 -0.000044910 9 1 0.000026445 0.000020696 -0.000033607 10 1 0.000048579 -0.000010274 0.000025776 11 6 -0.000090583 -0.000033596 0.000096756 12 1 0.000015545 0.000002687 -0.000028819 13 1 0.000040391 0.000083917 -0.000007737 14 6 0.000023565 -0.000077342 0.000047601 15 1 -0.000066306 0.000009719 -0.000113641 16 1 0.000018423 0.000006092 -0.000009733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186154 RMS 0.000057072 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000091256 RMS 0.000026791 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.10184 0.00172 0.00752 0.00994 0.01026 Eigenvalues --- 0.01719 0.01915 0.02329 0.02700 0.02797 Eigenvalues --- 0.03030 0.03065 0.03219 0.04147 0.04155 Eigenvalues --- 0.04300 0.04756 0.04800 0.05105 0.06050 Eigenvalues --- 0.06087 0.06240 0.07162 0.08992 0.10735 Eigenvalues --- 0.11018 0.12584 0.13258 0.25792 0.25892 Eigenvalues --- 0.25937 0.26064 0.26620 0.27253 0.27337 Eigenvalues --- 0.27571 0.27905 0.28109 0.40497 0.56173 Eigenvalues --- 0.56708 0.64387 Eigenvectors required to have negative eigenvalues: R8 R11 R14 R2 D43 1 -0.59308 -0.59223 0.16011 -0.15727 -0.15635 D39 D9 D11 R3 R5 1 0.15618 0.13989 -0.13958 0.13648 0.13613 RFO step: Lambda0=2.042712048D-08 Lambda=-1.61419994D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00096730 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05920 0.00000 0.00000 -0.00003 -0.00003 2.05918 R2 2.66658 0.00001 0.00000 0.00003 0.00003 2.66661 R3 2.60755 0.00000 0.00000 -0.00017 -0.00017 2.60738 R4 2.05927 0.00000 0.00000 -0.00010 -0.00010 2.05918 R5 2.60709 0.00000 0.00000 0.00029 0.00029 2.60738 R6 2.04453 0.00003 0.00000 0.00001 0.00001 2.04454 R7 2.05129 0.00004 0.00000 0.00012 0.00012 2.05141 R8 3.99366 0.00007 0.00000 0.00258 0.00258 3.99625 R9 2.05136 -0.00003 0.00000 0.00005 0.00005 2.05141 R10 2.04450 0.00000 0.00000 0.00004 0.00004 2.04453 R11 3.99942 0.00000 0.00000 -0.00315 -0.00315 3.99627 R12 2.04635 -0.00003 0.00000 -0.00016 -0.00016 2.04619 R13 2.04710 -0.00003 0.00000 0.00010 0.00010 2.04720 R14 2.61106 -0.00004 0.00000 0.00008 0.00008 2.61114 R15 2.04691 0.00009 0.00000 0.00029 0.00029 2.04720 R16 2.04635 -0.00001 0.00000 -0.00016 -0.00016 2.04619 A1 2.06534 0.00000 0.00000 0.00011 0.00011 2.06545 A2 2.09672 0.00000 0.00000 0.00013 0.00013 2.09686 A3 2.10690 0.00000 0.00000 -0.00006 -0.00006 2.10684 A4 2.06520 0.00001 0.00000 0.00025 0.00025 2.06545 A5 2.10734 -0.00003 0.00000 -0.00049 -0.00049 2.10684 A6 2.09668 0.00001 0.00000 0.00018 0.00018 2.09686 A7 2.11076 -0.00001 0.00000 0.00036 0.00036 2.11113 A8 2.12461 0.00004 0.00000 0.00059 0.00059 2.12520 A9 1.74477 0.00001 0.00000 -0.00076 -0.00076 1.74401 A10 1.97882 -0.00001 0.00000 -0.00020 -0.00020 1.97862 A11 1.78072 0.00001 0.00000 0.00062 0.00062 1.78134 A12 1.52719 -0.00006 0.00000 -0.00181 -0.00181 1.52538 A13 2.12593 -0.00001 0.00000 -0.00073 -0.00073 2.12521 A14 2.11137 -0.00002 0.00000 -0.00024 -0.00024 2.11113 A15 1.74299 0.00005 0.00000 0.00102 0.00102 1.74401 A16 1.97860 0.00002 0.00000 0.00002 0.00002 1.97862 A17 1.52495 -0.00003 0.00000 0.00042 0.00042 1.52537 A18 1.78043 0.00003 0.00000 0.00091 0.00091 1.78134 A19 1.56364 -0.00001 0.00000 0.00036 0.00036 1.56400 A20 1.57127 0.00001 0.00000 0.00082 0.00082 1.57208 A21 1.91791 0.00001 0.00000 -0.00001 -0.00001 1.91790 A22 1.99280 0.00002 0.00000 0.00045 0.00045 1.99325 A23 2.10965 0.00002 0.00000 0.00048 0.00048 2.11013 A24 2.10709 -0.00005 0.00000 -0.00135 -0.00135 2.10574 A25 1.91817 -0.00002 0.00000 -0.00027 -0.00027 1.91790 A26 1.57122 0.00007 0.00000 0.00087 0.00087 1.57209 A27 1.56461 -0.00001 0.00000 -0.00060 -0.00060 1.56401 A28 2.10616 -0.00003 0.00000 -0.00042 -0.00042 2.10574 A29 2.10965 0.00001 0.00000 0.00048 0.00048 2.11013 A30 1.99330 0.00000 0.00000 -0.00006 -0.00006 1.99325 D1 -0.00079 0.00000 0.00000 0.00079 0.00079 0.00000 D2 -2.96377 0.00001 0.00000 0.00116 0.00116 -2.96261 D3 2.96065 0.00002 0.00000 0.00197 0.00197 2.96261 D4 -0.00233 0.00003 0.00000 0.00233 0.00233 0.00000 D5 -0.01218 0.00000 0.00000 -0.00002 -0.00002 -0.01219 D6 -2.73737 -0.00004 0.00000 -0.00216 -0.00216 -2.73953 D7 1.91835 0.00002 0.00000 0.00036 0.00036 1.91871 D8 -2.97039 -0.00002 0.00000 -0.00121 -0.00121 -2.97160 D9 0.58760 -0.00006 0.00000 -0.00335 -0.00335 0.58425 D10 -1.03986 0.00000 0.00000 -0.00083 -0.00083 -1.04069 D11 -0.58288 -0.00002 0.00000 -0.00137 -0.00137 -0.58425 D12 2.97021 0.00003 0.00000 0.00138 0.00138 2.97159 D13 1.04106 -0.00003 0.00000 -0.00037 -0.00037 1.04069 D14 2.74053 -0.00001 0.00000 -0.00100 -0.00100 2.73953 D15 0.01044 0.00004 0.00000 0.00174 0.00174 0.01219 D16 -1.91871 -0.00002 0.00000 -0.00001 -0.00001 -1.91872 D17 0.90909 0.00001 0.00000 -0.00026 -0.00026 0.90883 D18 -1.23537 0.00002 0.00000 -0.00012 -0.00012 -1.23549 D19 3.05450 0.00002 0.00000 -0.00005 -0.00005 3.05445 D20 3.08779 0.00001 0.00000 0.00006 0.00006 3.08786 D21 0.94333 0.00002 0.00000 0.00021 0.00021 0.94354 D22 -1.04998 0.00001 0.00000 0.00027 0.00027 -1.04970 D23 -1.21658 -0.00001 0.00000 -0.00050 -0.00050 -1.21708 D24 2.92214 -0.00001 0.00000 -0.00035 -0.00035 2.92179 D25 0.92883 -0.00001 0.00000 -0.00029 -0.00029 0.92854 D26 -3.05286 0.00000 0.00000 -0.00158 -0.00158 -3.05444 D27 1.23752 -0.00003 0.00000 -0.00202 -0.00202 1.23549 D28 -0.90792 0.00002 0.00000 -0.00090 -0.00090 -0.90882 D29 -0.92635 -0.00002 0.00000 -0.00219 -0.00219 -0.92854 D30 -2.91915 -0.00004 0.00000 -0.00263 -0.00263 -2.92178 D31 1.21860 0.00000 0.00000 -0.00151 -0.00151 1.21709 D32 1.05175 -0.00001 0.00000 -0.00204 -0.00204 1.04971 D33 -0.94106 -0.00003 0.00000 -0.00248 -0.00248 -0.94354 D34 -3.08649 0.00002 0.00000 -0.00136 -0.00136 -3.08785 D35 -0.00079 -0.00002 0.00000 0.00079 0.00079 0.00000 D36 1.78697 0.00003 0.00000 0.00150 0.00150 1.78847 D37 -1.78193 0.00000 0.00000 0.00150 0.00150 -1.78043 D38 1.77894 -0.00002 0.00000 0.00148 0.00148 1.78042 D39 -2.71648 0.00004 0.00000 0.00219 0.00219 -2.71429 D40 -0.00219 0.00000 0.00000 0.00219 0.00219 -0.00001 D41 -1.78891 -0.00002 0.00000 0.00044 0.00044 -1.78847 D42 -0.00115 0.00004 0.00000 0.00115 0.00115 0.00000 D43 2.71314 0.00001 0.00000 0.00115 0.00115 2.71429 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.003120 0.001800 NO RMS Displacement 0.000967 0.001200 YES Predicted change in Energy=-7.968864D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.256520 0.712123 -0.285083 2 1 0 1.839924 1.232620 -1.044096 3 6 0 1.263823 -0.698965 -0.285403 4 1 0 1.852584 -1.213052 -1.044651 5 6 0 0.372383 1.412076 0.509977 6 1 0 0.253152 2.481912 0.401396 7 1 0 0.058892 1.040231 1.480488 8 6 0 0.386980 -1.408394 0.509335 9 1 0 0.069652 -1.040256 1.480012 10 1 0 0.278826 -2.479356 0.400265 11 6 0 -1.452910 -0.698348 -0.254041 12 1 0 -1.977471 -1.257328 0.510698 13 1 0 -1.286499 -1.249560 -1.171689 14 6 0 -1.460054 0.683390 -0.253727 15 1 0 -1.299356 1.236710 -1.171124 16 1 0 -1.990372 1.236566 0.511262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089669 0.000000 3 C 1.411107 2.153725 0.000000 4 H 2.153725 2.445705 1.089669 0.000000 5 C 1.379766 2.145000 2.425653 3.391041 0.000000 6 H 2.147127 2.483551 3.407511 4.278082 1.081921 7 H 2.158521 3.095580 2.755910 3.830266 1.085558 8 C 2.425653 3.391040 1.379765 2.145000 2.820509 9 H 2.755911 3.830268 2.158522 3.095581 2.654533 10 H 3.407510 4.278081 2.147127 2.483550 3.894103 11 C 3.054735 3.898151 2.716914 3.437480 2.892976 12 H 3.869199 4.815572 3.384011 4.134052 3.556337 13 H 3.331848 3.993998 2.755503 3.141864 3.558679 14 C 2.716907 3.437469 3.054737 3.898156 2.114723 15 H 2.755497 3.141852 3.331851 3.994002 2.377303 16 H 3.384009 4.134045 3.869205 4.815579 2.369266 6 7 8 9 10 6 H 0.000000 7 H 1.811248 0.000000 8 C 3.894104 2.654533 0.000000 9 H 3.688191 2.080515 1.085558 0.000000 10 H 4.961335 3.688191 1.081921 1.811248 0.000000 11 C 3.668010 2.883885 2.114736 2.332817 2.568855 12 H 4.355403 3.219634 2.369272 2.275390 2.568351 13 H 4.332321 3.753300 2.377310 2.985711 2.536470 14 C 2.568840 2.332816 2.892985 2.883887 3.668021 15 H 2.536460 2.985714 3.558687 3.753303 4.332329 16 H 2.568337 2.275396 3.556350 3.219642 4.355418 11 12 13 14 15 11 C 0.000000 12 H 1.082797 0.000000 13 H 1.083330 1.818771 0.000000 14 C 1.381757 2.149058 2.146875 0.000000 15 H 2.146875 3.083600 2.486304 1.083330 0.000000 16 H 2.149058 2.493927 3.083600 1.082797 1.818771 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260201 0.705592 -0.285084 2 1 0 1.846356 1.222910 -1.044151 3 6 0 1.260247 -0.705515 -0.285084 4 1 0 1.846438 -1.222794 -1.044151 5 6 0 0.379590 1.410263 0.509722 6 1 0 0.265873 2.480673 0.400886 7 1 0 0.064086 1.040255 1.480283 8 6 0 0.379682 -1.410245 0.509720 9 1 0 0.064147 -1.040260 1.480278 10 1 0 0.266034 -2.480662 0.400879 11 6 0 -1.456450 -0.690920 -0.254018 12 1 0 -1.983961 -1.247021 0.510791 13 1 0 -1.292777 -1.243189 -1.171522 14 6 0 -1.456488 0.690837 -0.254016 15 1 0 -1.292848 1.243115 -1.171521 16 1 0 -1.984037 1.246906 0.510790 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991538 3.8661941 2.4556567 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0470105652 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: "H:\Year 3 TS Lab\Exercise 1\CYCLOHEXENE_TS_IRC_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000119 0.000014 0.002588 Ang= 0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860179685 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000265 -0.000000305 -0.000000229 2 1 0.000000048 -0.000000001 0.000000024 3 6 0.000000073 0.000000308 -0.000000255 4 1 0.000000007 0.000000003 0.000000008 5 6 -0.000000119 0.000000128 0.000000213 6 1 0.000000067 0.000000088 0.000000038 7 1 -0.000000126 0.000000070 0.000000077 8 6 -0.000000259 -0.000000085 -0.000000060 9 1 0.000000008 -0.000000024 0.000000156 10 1 -0.000000028 -0.000000078 0.000000076 11 6 0.000000444 -0.000000559 0.000000078 12 1 -0.000000146 -0.000000044 0.000000011 13 1 -0.000000054 -0.000000086 -0.000000067 14 6 0.000000030 0.000000550 0.000000042 15 1 -0.000000184 0.000000022 -0.000000143 16 1 -0.000000029 0.000000013 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000559 RMS 0.000000179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000634 RMS 0.000000105 Search for a saddle point. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.10184 0.00172 0.00751 0.00994 0.01027 Eigenvalues --- 0.01719 0.01915 0.02329 0.02700 0.02797 Eigenvalues --- 0.03030 0.03065 0.03219 0.04147 0.04155 Eigenvalues --- 0.04300 0.04756 0.04800 0.05105 0.06050 Eigenvalues --- 0.06087 0.06240 0.07162 0.08992 0.10735 Eigenvalues --- 0.11017 0.12584 0.13258 0.25792 0.25892 Eigenvalues --- 0.25937 0.26064 0.26620 0.27253 0.27337 Eigenvalues --- 0.27571 0.27905 0.28109 0.40497 0.56173 Eigenvalues --- 0.56708 0.64387 Eigenvectors required to have negative eigenvalues: R8 R11 R14 R2 D43 1 -0.59300 -0.59233 0.16010 -0.15726 -0.15630 D39 D9 D11 R3 R5 1 0.15621 0.13986 -0.13956 0.13652 0.13611 RFO step: Lambda0=7.888342757D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000310 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 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R2 2.66661 0.00000 0.00000 0.00000 0.00000 2.66661 R3 2.60738 0.00000 0.00000 0.00000 0.00000 2.60738 R4 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R5 2.60738 0.00000 0.00000 0.00000 0.00000 2.60738 R6 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R7 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R8 3.99625 0.00000 0.00000 0.00001 0.00001 3.99626 R9 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R10 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R11 3.99627 0.00000 0.00000 -0.00001 -0.00001 3.99626 R12 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R13 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R14 2.61114 0.00000 0.00000 0.00000 0.00000 2.61114 R15 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R16 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 A1 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A2 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A3 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A4 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A5 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A6 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A7 2.11113 0.00000 0.00000 0.00000 0.00000 2.11113 A8 2.12520 0.00000 0.00000 0.00000 0.00000 2.12521 A9 1.74401 0.00000 0.00000 0.00000 0.00000 1.74401 A10 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A11 1.78134 0.00000 0.00000 0.00000 0.00000 1.78134 A12 1.52538 0.00000 0.00000 -0.00001 -0.00001 1.52537 A13 2.12521 0.00000 0.00000 0.00000 0.00000 2.12521 A14 2.11113 0.00000 0.00000 0.00000 0.00000 2.11113 A15 1.74401 0.00000 0.00000 0.00000 0.00000 1.74401 A16 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A17 1.52537 0.00000 0.00000 0.00000 0.00000 1.52537 A18 1.78134 0.00000 0.00000 0.00000 0.00000 1.78134 A19 1.56400 0.00000 0.00000 0.00000 0.00000 1.56401 A20 1.57208 0.00000 0.00000 0.00000 0.00000 1.57209 A21 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A22 1.99325 0.00000 0.00000 0.00000 0.00000 1.99325 A23 2.11013 0.00000 0.00000 0.00000 0.00000 2.11013 A24 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A25 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A26 1.57209 0.00000 0.00000 0.00000 0.00000 1.57209 A27 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A28 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A29 2.11013 0.00000 0.00000 0.00000 0.00000 2.11013 A30 1.99325 0.00000 0.00000 0.00000 0.00000 1.99325 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.96261 0.00000 0.00000 0.00000 0.00000 -2.96261 D3 2.96261 0.00000 0.00000 0.00000 0.00000 2.96261 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.01219 0.00000 0.00000 0.00000 0.00000 -0.01219 D6 -2.73953 0.00000 0.00000 0.00000 0.00000 -2.73953 D7 1.91871 0.00000 0.00000 0.00001 0.00001 1.91871 D8 -2.97160 0.00000 0.00000 0.00000 0.00000 -2.97159 D9 0.58425 0.00000 0.00000 0.00000 0.00000 0.58425 D10 -1.04069 0.00000 0.00000 0.00000 0.00000 -1.04069 D11 -0.58425 0.00000 0.00000 0.00000 0.00000 -0.58425 D12 2.97159 0.00000 0.00000 0.00000 0.00000 2.97159 D13 1.04069 0.00000 0.00000 0.00000 0.00000 1.04069 D14 2.73953 0.00000 0.00000 0.00000 0.00000 2.73953 D15 0.01219 0.00000 0.00000 0.00000 0.00000 0.01219 D16 -1.91872 0.00000 0.00000 0.00000 0.00000 -1.91871 D17 0.90883 0.00000 0.00000 0.00000 0.00000 0.90882 D18 -1.23549 0.00000 0.00000 0.00000 0.00000 -1.23549 D19 3.05445 0.00000 0.00000 0.00000 0.00000 3.05445 D20 3.08786 0.00000 0.00000 0.00000 0.00000 3.08785 D21 0.94354 0.00000 0.00000 0.00000 0.00000 0.94354 D22 -1.04970 0.00000 0.00000 0.00000 0.00000 -1.04971 D23 -1.21708 0.00000 0.00000 0.00000 0.00000 -1.21709 D24 2.92179 0.00000 0.00000 -0.00001 -0.00001 2.92179 D25 0.92854 0.00000 0.00000 -0.00001 -0.00001 0.92854 D26 -3.05444 0.00000 0.00000 0.00000 0.00000 -3.05445 D27 1.23549 0.00000 0.00000 0.00000 0.00000 1.23549 D28 -0.90882 0.00000 0.00000 0.00000 0.00000 -0.90882 D29 -0.92854 0.00000 0.00000 0.00000 0.00000 -0.92854 D30 -2.92178 0.00000 0.00000 0.00000 0.00000 -2.92179 D31 1.21709 0.00000 0.00000 0.00000 0.00000 1.21709 D32 1.04971 0.00000 0.00000 0.00000 0.00000 1.04971 D33 -0.94354 0.00000 0.00000 0.00000 0.00000 -0.94354 D34 -3.08785 0.00000 0.00000 0.00000 0.00000 -3.08785 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.78847 0.00000 0.00000 0.00000 0.00000 1.78847 D37 -1.78043 0.00000 0.00000 0.00001 0.00001 -1.78043 D38 1.78042 0.00000 0.00000 0.00001 0.00001 1.78043 D39 -2.71429 0.00000 0.00000 0.00000 0.00000 -2.71429 D40 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D41 -1.78847 0.00000 0.00000 0.00000 0.00000 -1.78847 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 2.71429 0.00000 0.00000 0.00000 0.00000 2.71429 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000011 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-4.303446D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4111 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3798 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0897 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3798 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0819 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0856 -DE/DX = 0.0 ! ! R8 R(5,14) 2.1147 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0856 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R11 R(8,11) 2.1147 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3418 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.141 -DE/DX = 0.0 ! ! A3 A(3,1,5) 120.7131 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.3418 -DE/DX = 0.0 ! ! A5 A(1,3,8) 120.7131 -DE/DX = 0.0 ! ! A6 A(4,3,8) 120.141 -DE/DX = 0.0 ! ! A7 A(1,5,6) 120.9586 -DE/DX = 0.0 ! ! A8 A(1,5,7) 121.7652 -DE/DX = 0.0 ! ! A9 A(1,5,14) 99.9245 -DE/DX = 0.0 ! ! A10 A(6,5,7) 113.3664 -DE/DX = 0.0 ! ! A11 A(6,5,14) 102.0633 -DE/DX = 0.0 ! ! A12 A(7,5,14) 87.3977 -DE/DX = 0.0 ! ! A13 A(3,8,9) 121.7654 -DE/DX = 0.0 ! ! A14 A(3,8,10) 120.9586 -DE/DX = 0.0 ! ! A15 A(3,8,11) 99.9243 -DE/DX = 0.0 ! ! A16 A(9,8,10) 113.3665 -DE/DX = 0.0 ! ! A17 A(9,8,11) 87.3971 -DE/DX = 0.0 ! ! A18 A(10,8,11) 102.0635 -DE/DX = 0.0 ! ! A19 A(8,11,12) 89.6109 -DE/DX = 0.0 ! ! A20 A(8,11,13) 90.0737 -DE/DX = 0.0 ! ! A21 A(8,11,14) 109.8874 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.2047 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.9016 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.65 -DE/DX = 0.0 ! ! A25 A(5,14,11) 109.8875 -DE/DX = 0.0 ! ! A26 A(5,14,15) 90.0739 -DE/DX = 0.0 ! ! A27 A(5,14,16) 89.6111 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.65 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.9015 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.2046 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0001 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) -169.7451 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 169.7453 -DE/DX = 0.0 ! ! D4 D(5,1,3,8) 0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -0.6986 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) -156.9634 -DE/DX = 0.0 ! ! D7 D(2,1,5,14) 109.934 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) -170.2599 -DE/DX = 0.0 ! ! D9 D(3,1,5,7) 33.4753 -DE/DX = 0.0 ! ! D10 D(3,1,5,14) -59.6273 -DE/DX = 0.0 ! ! D11 D(1,3,8,9) -33.475 -DE/DX = 0.0 ! ! D12 D(1,3,8,10) 170.2596 -DE/DX = 0.0 ! ! D13 D(1,3,8,11) 59.6269 -DE/DX = 0.0 ! ! D14 D(4,3,8,9) 156.9636 -DE/DX = 0.0 ! ! D15 D(4,3,8,10) 0.6983 -DE/DX = 0.0 ! ! D16 D(4,3,8,11) -109.9345 -DE/DX = 0.0 ! ! D17 D(1,5,14,11) 52.0718 -DE/DX = 0.0 ! ! D18 D(1,5,14,15) -70.7883 -DE/DX = 0.0 ! ! D19 D(1,5,14,16) 175.0071 -DE/DX = 0.0 ! ! D20 D(6,5,14,11) 176.9211 -DE/DX = 0.0 ! ! D21 D(6,5,14,15) 54.061 -DE/DX = 0.0 ! ! D22 D(6,5,14,16) -60.1437 -DE/DX = 0.0 ! ! D23 D(7,5,14,11) -69.7336 -DE/DX = 0.0 ! ! D24 D(7,5,14,15) 167.4063 -DE/DX = 0.0 ! ! D25 D(7,5,14,16) 53.2016 -DE/DX = 0.0 ! ! D26 D(3,8,11,12) -175.0067 -DE/DX = 0.0 ! ! D27 D(3,8,11,13) 70.7886 -DE/DX = 0.0 ! ! D28 D(3,8,11,14) -52.0715 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) -53.2012 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) -167.4059 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) 69.734 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) 60.144 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) -54.0607 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) -176.9208 -DE/DX = 0.0 ! ! D35 D(8,11,14,5) -0.0002 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) 102.4716 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) -102.0114 -DE/DX = 0.0 ! ! D38 D(12,11,14,5) 102.0107 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -155.5176 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -0.0005 -DE/DX = 0.0 ! ! D41 D(13,11,14,5) -102.4716 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.0002 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 155.5172 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.256520 0.712123 -0.285083 2 1 0 1.839924 1.232620 -1.044096 3 6 0 1.263823 -0.698965 -0.285403 4 1 0 1.852584 -1.213052 -1.044651 5 6 0 0.372383 1.412076 0.509977 6 1 0 0.253152 2.481912 0.401396 7 1 0 0.058892 1.040231 1.480488 8 6 0 0.386980 -1.408394 0.509335 9 1 0 0.069652 -1.040256 1.480012 10 1 0 0.278826 -2.479356 0.400265 11 6 0 -1.452910 -0.698348 -0.254041 12 1 0 -1.977471 -1.257328 0.510698 13 1 0 -1.286499 -1.249560 -1.171689 14 6 0 -1.460054 0.683390 -0.253727 15 1 0 -1.299356 1.236710 -1.171124 16 1 0 -1.990372 1.236566 0.511262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089669 0.000000 3 C 1.411107 2.153725 0.000000 4 H 2.153725 2.445705 1.089669 0.000000 5 C 1.379766 2.145000 2.425653 3.391041 0.000000 6 H 2.147127 2.483551 3.407511 4.278082 1.081921 7 H 2.158521 3.095580 2.755910 3.830266 1.085558 8 C 2.425653 3.391040 1.379765 2.145000 2.820509 9 H 2.755911 3.830268 2.158522 3.095581 2.654533 10 H 3.407510 4.278081 2.147127 2.483550 3.894103 11 C 3.054735 3.898151 2.716914 3.437480 2.892976 12 H 3.869199 4.815572 3.384011 4.134052 3.556337 13 H 3.331848 3.993998 2.755503 3.141864 3.558679 14 C 2.716907 3.437469 3.054737 3.898156 2.114723 15 H 2.755497 3.141852 3.331851 3.994002 2.377303 16 H 3.384009 4.134045 3.869205 4.815579 2.369266 6 7 8 9 10 6 H 0.000000 7 H 1.811248 0.000000 8 C 3.894104 2.654533 0.000000 9 H 3.688191 2.080515 1.085558 0.000000 10 H 4.961335 3.688191 1.081921 1.811248 0.000000 11 C 3.668010 2.883885 2.114736 2.332817 2.568855 12 H 4.355403 3.219634 2.369272 2.275390 2.568351 13 H 4.332321 3.753300 2.377310 2.985711 2.536470 14 C 2.568840 2.332816 2.892985 2.883887 3.668021 15 H 2.536460 2.985714 3.558687 3.753303 4.332329 16 H 2.568337 2.275396 3.556350 3.219642 4.355418 11 12 13 14 15 11 C 0.000000 12 H 1.082797 0.000000 13 H 1.083330 1.818771 0.000000 14 C 1.381757 2.149058 2.146875 0.000000 15 H 2.146875 3.083600 2.486304 1.083330 0.000000 16 H 2.149058 2.493927 3.083600 1.082797 1.818771 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260201 0.705592 -0.285084 2 1 0 1.846356 1.222910 -1.044151 3 6 0 1.260247 -0.705515 -0.285084 4 1 0 1.846438 -1.222794 -1.044151 5 6 0 0.379590 1.410263 0.509722 6 1 0 0.265873 2.480673 0.400886 7 1 0 0.064086 1.040255 1.480283 8 6 0 0.379682 -1.410245 0.509720 9 1 0 0.064147 -1.040260 1.480278 10 1 0 0.266034 -2.480662 0.400879 11 6 0 -1.456450 -0.690920 -0.254018 12 1 0 -1.983961 -1.247021 0.510791 13 1 0 -1.292777 -1.243189 -1.171522 14 6 0 -1.456488 0.690837 -0.254016 15 1 0 -1.292848 1.243115 -1.171521 16 1 0 -1.984037 1.246906 0.510790 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991538 3.8661941 2.4556567 ********************************************************************** 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 -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -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 -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 1 1 C 1S 0.42077 -0.30402 0.28784 -0.26962 0.18319 2 1PX -0.08918 -0.01585 -0.08312 -0.14989 0.01602 3 1PY -0.06852 0.06944 0.20465 0.20394 0.12114 4 1PZ 0.05900 -0.01162 0.06470 0.17738 0.00871 5 2 H 1S 0.13872 -0.12362 0.13519 -0.18306 0.11910 6 3 C 1S 0.42077 -0.30402 -0.28784 -0.26962 -0.18319 7 1PX -0.08918 -0.01584 0.08310 -0.14988 -0.01603 8 1PY 0.06851 -0.06943 0.20466 -0.20395 0.12114 9 1PZ 0.05900 -0.01162 -0.06470 0.17738 -0.00871 10 4 H 1S 0.13872 -0.12363 -0.13519 -0.18306 -0.11911 11 5 C 1S 0.34936 -0.08931 0.47058 0.36868 0.04134 12 1PX 0.04147 -0.11783 0.05603 -0.05848 0.16478 13 1PY -0.09846 0.03981 0.01113 0.08494 -0.02307 14 1PZ -0.05785 0.03547 -0.05757 0.12103 -0.05068 15 6 H 1S 0.12145 -0.01629 0.22680 0.21652 -0.00735 16 7 H 1S 0.16153 -0.00775 0.17524 0.23629 -0.03396 17 8 C 1S 0.34936 -0.08932 -0.47058 0.36868 -0.04134 18 1PX 0.04147 -0.11783 -0.05603 -0.05847 -0.16478 19 1PY 0.09846 -0.03982 0.01112 -0.08495 -0.02308 20 1PZ -0.05785 0.03547 0.05757 0.12103 0.05068 21 9 H 1S 0.16153 -0.00775 -0.17524 0.23629 0.03396 22 10 H 1S 0.12145 -0.01629 -0.22680 0.21652 0.00735 23 11 C 1S 0.27704 0.50618 -0.11936 -0.12801 0.40900 24 1PX 0.04593 -0.04485 -0.03282 0.05738 -0.03694 25 1PY 0.06286 0.14402 0.08516 -0.08314 -0.27844 26 1PZ 0.01256 -0.00510 -0.01093 0.06220 -0.00319 27 12 H 1S 0.11321 0.21069 -0.07933 -0.01904 0.28971 28 13 H 1S 0.11892 0.19663 -0.08208 -0.05942 0.27196 29 14 C 1S 0.27704 0.50618 0.11934 -0.12800 -0.40900 30 1PX 0.04593 -0.04485 0.03282 0.05738 0.03696 31 1PY -0.06285 -0.14402 0.08517 0.08315 -0.27844 32 1PZ 0.01256 -0.00510 0.01093 0.06220 0.00319 33 15 H 1S 0.11892 0.19663 0.08207 -0.05941 -0.27196 34 16 H 1S 0.11321 0.21069 0.07932 -0.01904 -0.28971 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 1 1 C 1S 0.28060 0.00137 0.02506 -0.01989 -0.01977 2 1PX 0.07045 0.13022 0.20765 0.18649 0.14027 3 1PY 0.16664 0.29724 -0.03800 -0.28610 0.05530 4 1PZ -0.11741 -0.23165 -0.13231 -0.16011 -0.07084 5 2 H 1S 0.25961 0.24392 0.13830 0.04722 0.10223 6 3 C 1S -0.28060 0.00137 0.02506 -0.01989 -0.01978 7 1PX -0.07046 0.13024 0.20765 0.18647 0.14028 8 1PY 0.16663 -0.29723 0.03801 0.28611 -0.05529 9 1PZ 0.11740 -0.23165 -0.13231 -0.16011 -0.07085 10 4 H 1S -0.25961 0.24392 0.13830 0.04722 0.10224 11 5 C 1S -0.23980 0.06010 -0.00922 -0.00422 0.02878 12 1PX 0.14990 0.01548 -0.08311 -0.24091 -0.00974 13 1PY -0.11917 0.34623 0.09872 0.04816 0.04903 14 1PZ -0.25303 -0.15536 0.15882 0.30682 0.14786 15 6 H 1S -0.18742 0.26314 0.05771 0.03526 0.03388 16 7 H 1S -0.24393 -0.14806 0.10463 0.23686 0.10529 17 8 C 1S 0.23981 0.06010 -0.00922 -0.00422 0.02877 18 1PX -0.14989 0.01550 -0.08310 -0.24091 -0.00974 19 1PY -0.11918 -0.34622 -0.09873 -0.04817 -0.04906 20 1PZ 0.25303 -0.15536 0.15882 0.30682 0.14785 21 9 H 1S 0.24393 -0.14806 0.10463 0.23686 0.10528 22 10 H 1S 0.18742 0.26313 0.05771 0.03526 0.03390 23 11 C 1S -0.14379 0.01035 -0.00305 -0.02074 0.02208 24 1PX 0.03183 -0.00560 -0.20021 0.10985 0.11570 25 1PY 0.09366 -0.09572 -0.04466 -0.19079 0.56139 26 1PZ 0.04972 -0.13627 0.42617 -0.22202 -0.02991 27 12 H 1S -0.07765 -0.02117 0.28216 -0.07456 -0.25521 28 13 H 1S -0.12473 0.11913 -0.24209 0.19874 -0.17007 29 14 C 1S 0.14379 0.01034 -0.00305 -0.02074 0.02208 30 1PX -0.03184 -0.00560 -0.20022 0.10984 0.11573 31 1PY 0.09366 0.09572 0.04465 0.19080 -0.56138 32 1PZ -0.04972 -0.13627 0.42617 -0.22202 -0.02990 33 15 H 1S 0.12474 0.11913 -0.24209 0.19873 -0.17007 34 16 H 1S 0.07765 -0.02117 0.28216 -0.07456 -0.25520 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 1 1 C 1S -0.06367 0.02309 -0.06557 0.04696 -0.02028 2 1PX 0.14279 0.28466 -0.25114 0.04237 -0.14716 3 1PY 0.00406 0.18484 -0.02539 -0.38707 0.00538 4 1PZ -0.20134 0.27615 0.20672 0.19844 0.13756 5 2 H 1S 0.12695 0.05450 -0.27261 -0.22248 -0.16190 6 3 C 1S 0.06367 0.02308 0.06558 0.04696 0.02028 7 1PX -0.14278 0.28462 0.25121 0.04235 0.14716 8 1PY 0.00405 -0.18482 -0.02542 0.38708 0.00538 9 1PZ 0.20134 0.27620 -0.20666 0.19843 -0.13756 10 4 H 1S -0.12695 0.05444 0.27263 -0.22248 0.16190 11 5 C 1S -0.05074 -0.00703 0.05268 0.00573 0.01051 12 1PX -0.08750 0.31291 0.11385 0.07424 0.10598 13 1PY 0.48469 -0.04635 0.01140 0.32991 0.05691 14 1PZ -0.11761 0.22631 -0.29469 -0.03735 -0.23675 15 6 H 1S 0.34735 -0.08496 0.05379 0.26969 0.06256 16 7 H 1S -0.18668 0.09129 -0.20046 -0.15849 -0.18451 17 8 C 1S 0.05074 -0.00701 -0.05268 0.00573 -0.01051 18 1PX 0.08747 0.31293 -0.11378 0.07425 -0.10598 19 1PY 0.48469 0.04636 0.01141 -0.32991 0.05690 20 1PZ 0.11762 0.22624 0.29475 -0.03734 0.23675 21 9 H 1S 0.18669 0.09124 0.20048 -0.15849 0.18451 22 10 H 1S -0.34735 -0.08495 -0.05381 0.26969 -0.06257 23 11 C 1S 0.02236 0.01004 -0.00109 0.00357 -0.00034 24 1PX -0.00027 -0.30322 -0.11919 -0.16842 0.15854 25 1PY -0.00351 -0.03418 0.00183 0.10864 0.00097 26 1PZ 0.04546 -0.18958 0.26979 -0.04928 -0.37578 27 12 H 1S 0.03496 0.02497 0.20544 -0.00884 -0.28240 28 13 H 1S -0.02448 0.09172 -0.19977 -0.03131 0.27943 29 14 C 1S -0.02236 0.01004 0.00109 0.00357 0.00034 30 1PX 0.00028 -0.30325 0.11912 -0.16842 -0.15854 31 1PY -0.00355 0.03416 0.00184 -0.10865 0.00096 32 1PZ -0.04546 -0.18952 -0.26984 -0.04928 0.37578 33 15 H 1S 0.02447 0.09167 0.19979 -0.03132 -0.27944 34 16 H 1S -0.03497 0.02503 -0.20543 -0.00884 0.28240 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 0.00049 0.00637 -0.00425 0.01677 0.05368 2 1PX -0.20647 0.34186 -0.22892 0.34362 0.30369 3 1PY -0.03528 0.02186 -0.04736 0.00929 0.00290 4 1PZ -0.25403 0.29672 -0.20904 0.29249 0.29853 5 2 H 1S 0.05373 -0.00667 -0.03355 -0.01098 -0.00101 6 3 C 1S -0.00048 0.00637 -0.00425 -0.01677 -0.05368 7 1PX 0.20670 0.34172 -0.22889 -0.34364 -0.30369 8 1PY -0.03528 -0.02181 0.04734 0.00928 0.00288 9 1PZ 0.25423 0.29655 -0.20902 -0.29251 -0.29853 10 4 H 1S -0.05374 -0.00663 -0.03355 0.01098 0.00101 11 5 C 1S 0.05751 -0.04449 -0.08129 -0.01821 0.04925 12 1PX -0.46798 0.03538 0.47981 -0.03021 -0.34797 13 1PY -0.16007 0.03830 0.14471 0.00643 -0.09822 14 1PZ -0.26441 -0.04242 0.28364 -0.02151 -0.17991 15 6 H 1S -0.04132 0.00873 0.00709 -0.00185 0.02129 16 7 H 1S 0.00659 -0.09705 0.01203 -0.07275 -0.01733 17 8 C 1S -0.05754 -0.04445 -0.08129 0.01821 -0.04925 18 1PX 0.46802 0.03507 0.47982 0.03026 0.34797 19 1PY -0.16006 -0.03819 -0.14468 0.00642 -0.09820 20 1PZ 0.26439 -0.04260 0.28364 0.02154 0.17991 21 9 H 1S -0.00665 -0.09705 0.01202 0.07275 0.01733 22 10 H 1S 0.04132 0.00871 0.00709 0.00185 -0.02129 23 11 C 1S 0.02558 0.07511 0.04536 -0.07011 0.05848 24 1PX -0.21780 0.47739 0.21414 -0.48715 0.34847 25 1PY -0.02275 -0.09998 -0.04215 0.07027 -0.05630 26 1PZ -0.10889 0.18583 0.09086 -0.19700 0.14647 27 12 H 1S 0.05219 0.01007 0.04854 0.04306 0.00079 28 13 H 1S 0.07568 0.02348 0.04274 0.03128 -0.00195 29 14 C 1S -0.02553 0.07513 0.04535 0.07012 -0.05848 30 1PX 0.21812 0.47724 0.21408 0.48717 -0.34847 31 1PY -0.02267 0.10002 0.04215 0.07030 -0.05632 32 1PZ 0.10902 0.18576 0.09084 0.19701 -0.14647 33 15 H 1S -0.07567 0.02353 0.04274 -0.03128 0.00195 34 16 H 1S -0.05218 0.01010 0.04855 -0.04305 -0.00079 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 -0.14341 0.07214 0.00624 0.02409 -0.24199 2 1PX -0.05717 -0.29668 -0.00662 -0.00117 0.07230 3 1PY 0.56923 0.06225 -0.03702 0.01723 -0.15070 4 1PZ 0.04737 0.29519 -0.00634 0.00458 -0.06971 5 2 H 1S -0.11076 0.31075 0.01451 -0.02076 0.16610 6 3 C 1S 0.14341 0.07214 -0.00624 0.02409 -0.24199 7 1PX 0.05713 -0.29668 0.00662 -0.00117 0.07229 8 1PY 0.56923 -0.06227 -0.03702 -0.01723 0.15071 9 1PZ -0.04737 0.29519 0.00634 0.00458 -0.06971 10 4 H 1S 0.11076 0.31075 -0.01450 -0.02076 0.16610 11 5 C 1S -0.03955 -0.14401 0.02920 -0.01866 0.14537 12 1PX -0.13004 -0.22021 0.00107 -0.00920 0.10938 13 1PY 0.22591 0.08926 0.00194 0.03997 -0.40399 14 1PZ 0.02702 0.31191 0.00552 -0.01830 0.07991 15 6 H 1S -0.24692 0.04557 -0.02658 -0.02823 0.29823 16 7 H 1S 0.07519 -0.20589 -0.01955 0.03862 -0.28606 17 8 C 1S 0.03955 -0.14401 -0.02920 -0.01866 0.14537 18 1PX 0.13003 -0.22020 -0.00107 -0.00919 0.10936 19 1PY 0.22592 -0.08927 0.00193 -0.03997 0.40400 20 1PZ -0.02702 0.31190 -0.00552 -0.01830 0.07990 21 9 H 1S -0.07519 -0.20588 0.01955 0.03862 -0.28606 22 10 H 1S 0.24692 0.04556 0.02658 -0.02823 0.29823 23 11 C 1S 0.01088 0.00309 0.20516 -0.02492 0.01620 24 1PX 0.00024 0.01142 0.06814 0.17218 0.00049 25 1PY 0.02359 -0.00186 0.62749 0.02133 -0.01620 26 1PZ 0.00049 -0.00453 0.02603 -0.39931 -0.04769 27 12 H 1S 0.00908 0.00537 0.16546 0.41242 0.02796 28 13 H 1S 0.00329 -0.00747 0.16667 -0.36572 -0.06333 29 14 C 1S -0.01088 0.00309 -0.20516 -0.02494 0.01620 30 1PX -0.00024 0.01142 -0.06818 0.17218 0.00049 31 1PY 0.02359 0.00186 0.62749 -0.02128 0.01620 32 1PZ -0.00049 -0.00453 -0.02601 -0.39931 -0.04769 33 15 H 1S -0.00329 -0.00747 -0.16665 -0.36573 -0.06333 34 16 H 1S -0.00908 0.00537 -0.16549 0.41242 0.02796 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 0.35223 0.34028 -0.00626 0.07378 -0.15138 2 1PX -0.24865 0.13162 0.05831 0.04253 0.07863 3 1PY 0.03118 -0.05531 -0.03318 0.00473 0.28448 4 1PZ 0.17393 -0.15565 -0.08053 -0.07037 -0.10164 5 2 H 1S -0.04823 -0.39978 -0.05179 -0.11422 -0.11030 6 3 C 1S -0.35223 -0.34028 -0.00627 -0.07378 0.15140 7 1PX 0.24865 -0.13161 0.05830 -0.04253 -0.07864 8 1PY 0.03119 -0.05531 0.03317 0.00473 0.28446 9 1PZ -0.17393 0.15565 -0.08053 0.07037 0.10164 10 4 H 1S 0.04822 0.39979 -0.05178 0.11422 0.11027 11 5 C 1S -0.21335 -0.16686 0.39967 0.00832 -0.18661 12 1PX -0.23199 0.01934 -0.04587 0.01075 0.05088 13 1PY 0.03872 0.11583 0.14267 0.01539 -0.36976 14 1PZ 0.34142 -0.15118 0.14481 0.01119 0.00779 15 6 H 1S 0.14852 -0.00141 -0.38443 -0.00015 0.43425 16 7 H 1S -0.20145 0.31415 -0.32121 0.00304 0.02468 17 8 C 1S 0.21335 0.16685 0.39967 -0.00832 0.18661 18 1PX 0.23199 -0.01934 -0.04586 -0.01075 -0.05086 19 1PY 0.03874 0.11583 -0.14266 0.01539 -0.36976 20 1PZ -0.34142 0.15118 0.14481 -0.01119 -0.00778 21 9 H 1S 0.20145 -0.31414 -0.32121 -0.00304 -0.02469 22 10 H 1S -0.14852 0.00142 -0.38442 0.00016 -0.43425 23 11 C 1S 0.00714 0.08897 0.09920 -0.47079 0.02677 24 1PX -0.01919 -0.03850 -0.02250 0.13198 0.00498 25 1PY 0.00766 0.02378 -0.06792 -0.03109 0.04026 26 1PZ -0.00276 0.01452 -0.01957 -0.06232 -0.02915 27 12 H 1S -0.00311 -0.07165 -0.07822 0.40772 0.02326 28 13 H 1S -0.00440 -0.03595 -0.10352 0.25303 -0.01886 29 14 C 1S -0.00714 -0.08897 0.09920 0.47079 -0.02677 30 1PX 0.01919 0.03850 -0.02250 -0.13198 -0.00498 31 1PY 0.00766 0.02378 0.06791 -0.03109 0.04026 32 1PZ 0.00276 -0.01452 -0.01957 0.06231 0.02915 33 15 H 1S 0.00440 0.03595 -0.10352 -0.25303 0.01885 34 16 H 1S 0.00311 0.07165 -0.07822 -0.40772 -0.02326 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S -0.29821 -0.01265 0.01757 0.06275 2 1PX -0.06806 0.01031 0.03853 0.19798 3 1PY -0.24344 0.02371 0.01496 0.05207 4 1PZ 0.12821 -0.01399 -0.02865 -0.26129 5 2 H 1S 0.39639 -0.01093 -0.05133 -0.28376 6 3 C 1S -0.29820 0.01265 0.01757 -0.06275 7 1PX -0.06808 -0.01031 0.03853 -0.19798 8 1PY 0.24346 0.02371 -0.01496 0.05206 9 1PZ 0.12821 0.01399 -0.02865 0.26129 10 4 H 1S 0.39639 0.01093 -0.05132 0.28376 11 5 C 1S 0.09239 0.00117 0.10172 0.31167 12 1PX 0.12662 0.00464 -0.04620 -0.02346 13 1PY 0.14322 -0.02438 -0.01128 -0.08963 14 1PZ -0.22873 0.01042 0.05692 0.17359 15 6 H 1S -0.19916 0.02438 -0.06166 -0.10419 16 7 H 1S 0.17201 -0.01596 -0.12836 -0.38437 17 8 C 1S 0.09241 -0.00117 0.10171 -0.31168 18 1PX 0.12663 -0.00464 -0.04620 0.02347 19 1PY -0.14323 -0.02438 0.01127 -0.08962 20 1PZ -0.22873 -0.01043 0.05691 -0.17360 21 9 H 1S 0.17201 0.01597 -0.12835 0.38437 22 10 H 1S -0.19919 -0.02438 -0.06166 0.10419 23 11 C 1S -0.04507 -0.10757 -0.35921 0.06478 24 1PX 0.00377 -0.16401 0.05226 0.01037 25 1PY 0.03320 -0.00527 0.27294 -0.01619 26 1PZ 0.00746 0.45117 0.04750 0.00112 27 12 H 1S 0.04083 -0.27108 0.33141 -0.05594 28 13 H 1S 0.04562 0.42631 0.37425 -0.05670 29 14 C 1S -0.04507 0.10758 -0.35920 -0.06477 30 1PX 0.00377 0.16401 0.05228 -0.01037 31 1PY -0.03320 -0.00525 -0.27294 -0.01619 32 1PZ 0.00746 -0.45117 0.04749 -0.00112 33 15 H 1S 0.04562 -0.42632 0.37424 0.05669 34 16 H 1S 0.04082 0.27107 0.33141 0.05593 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10056 2 1PX 0.05278 1.00956 3 1PY 0.02899 0.02693 0.99309 4 1PZ -0.03461 -0.00523 -0.02304 1.05070 5 2 H 1S 0.56720 0.42549 0.38008 -0.56413 0.86250 6 3 C 1S 0.28490 0.01660 -0.48757 0.03089 -0.01954 7 1PX 0.01657 0.36980 -0.01356 0.24244 -0.00766 8 1PY 0.48757 0.01362 -0.64804 0.01653 -0.01995 9 1PZ 0.03089 0.24244 -0.01651 0.31147 -0.01000 10 4 H 1S -0.01954 -0.00766 0.01995 -0.01000 -0.01510 11 5 C 1S 0.29853 -0.36410 0.23882 0.25176 -0.01270 12 1PX 0.33401 0.19640 0.30662 0.62765 -0.01419 13 1PY -0.25610 0.34414 -0.06649 -0.12770 0.00702 14 1PZ -0.27037 0.51660 -0.18075 0.07684 0.02011 15 6 H 1S -0.01343 0.01604 -0.00252 -0.00266 -0.01991 16 7 H 1S 0.00167 0.02993 -0.00607 0.00069 0.07758 17 8 C 1S -0.00276 -0.00709 0.00748 -0.01580 0.03982 18 1PX -0.00241 0.00221 0.02565 -0.02079 0.05911 19 1PY -0.01311 -0.01876 0.01552 -0.00114 0.02668 20 1PZ -0.00890 -0.01477 -0.00069 -0.01488 -0.02001 21 9 H 1S -0.01653 -0.03882 0.01708 -0.03439 0.00759 22 10 H 1S 0.04892 0.00309 -0.06705 0.00971 -0.01274 23 11 C 1S -0.00625 0.03933 0.00579 0.02948 0.00346 24 1PX -0.01330 0.21618 0.02321 0.17254 0.00330 25 1PY 0.00012 -0.02931 -0.00578 -0.02462 -0.00007 26 1PZ -0.00548 0.08628 0.01109 0.06740 0.00160 27 12 H 1S 0.00203 -0.00865 -0.00212 -0.00719 0.00247 28 13 H 1S 0.00161 -0.00247 0.00098 -0.00104 0.00308 29 14 C 1S -0.00181 0.02101 0.00429 0.02367 0.00421 30 1PX -0.00221 -0.00769 0.00048 -0.01322 0.02530 31 1PY -0.00068 0.02388 0.00599 0.02095 0.00142 32 1PZ 0.00571 0.00272 0.00784 0.00324 0.00861 33 15 H 1S 0.00072 0.02823 0.00429 0.02078 0.00670 34 16 H 1S 0.00801 0.03161 0.00795 0.03352 0.00015 6 7 8 9 10 6 3 C 1S 1.10056 7 1PX 0.05278 1.00956 8 1PY -0.02899 -0.02693 0.99308 9 1PZ -0.03461 -0.00523 0.02304 1.05070 10 4 H 1S 0.56720 0.42552 -0.38005 -0.56413 0.86250 11 5 C 1S -0.00276 -0.00709 -0.00748 -0.01580 0.03982 12 1PX -0.00241 0.00221 -0.02565 -0.02079 0.05911 13 1PY 0.01311 0.01876 0.01552 0.00113 -0.02668 14 1PZ -0.00890 -0.01477 0.00069 -0.01488 -0.02001 15 6 H 1S 0.04892 0.00308 0.06705 0.00971 -0.01274 16 7 H 1S -0.01653 -0.03882 -0.01708 -0.03439 0.00759 17 8 C 1S 0.29853 -0.36408 -0.23885 0.25176 -0.01270 18 1PX 0.33400 0.19644 -0.30660 0.62765 -0.01419 19 1PY 0.25612 -0.34412 -0.06653 0.12774 -0.00702 20 1PZ -0.27037 0.51659 0.18078 0.07684 0.02011 21 9 H 1S 0.00167 0.02993 0.00607 0.00069 0.07758 22 10 H 1S -0.01343 0.01604 0.00252 -0.00266 -0.01991 23 11 C 1S -0.00181 0.02101 -0.00429 0.02367 0.00421 24 1PX -0.00221 -0.00769 -0.00049 -0.01322 0.02530 25 1PY 0.00068 -0.02388 0.00599 -0.02096 -0.00142 26 1PZ 0.00571 0.00272 -0.00784 0.00324 0.00861 27 12 H 1S 0.00801 0.03161 -0.00795 0.03352 0.00015 28 13 H 1S 0.00072 0.02823 -0.00429 0.02078 0.00670 29 14 C 1S -0.00625 0.03933 -0.00579 0.02948 0.00346 30 1PX -0.01330 0.21617 -0.02320 0.17254 0.00329 31 1PY -0.00012 0.02932 -0.00578 0.02463 0.00007 32 1PZ -0.00548 0.08628 -0.01109 0.06740 0.00160 33 15 H 1S 0.00161 -0.00247 -0.00098 -0.00104 0.00308 34 16 H 1S 0.00203 -0.00865 0.00212 -0.00719 0.00247 11 12 13 14 15 11 5 C 1S 1.12397 12 1PX -0.03119 0.98519 13 1PY 0.03049 0.00292 1.08813 14 1PZ 0.03544 -0.02438 -0.04793 1.07115 15 6 H 1S 0.55287 -0.07282 0.80673 -0.10562 0.86534 16 7 H 1S 0.55216 -0.24676 -0.30652 0.70772 -0.00634 17 8 C 1S -0.03375 0.04138 0.02946 0.01850 0.01343 18 1PX 0.04139 -0.22931 -0.07225 -0.12795 -0.01322 19 1PY -0.02946 0.07224 0.02696 0.04458 0.00996 20 1PZ 0.01850 -0.12795 -0.04459 -0.11508 -0.00218 21 9 H 1S 0.00452 -0.00086 -0.01641 0.00242 0.00060 22 10 H 1S 0.01343 -0.01322 -0.00996 -0.00218 0.00219 23 11 C 1S -0.00427 -0.00869 0.00408 -0.01254 0.00903 24 1PX -0.03245 0.00866 0.00737 -0.01817 -0.00544 25 1PY 0.00092 0.02250 0.01018 0.01455 0.01366 26 1PZ -0.01398 0.00303 0.00281 -0.00979 -0.00214 27 12 H 1S 0.00897 -0.03439 -0.01418 -0.02080 -0.00197 28 13 H 1S 0.00882 -0.03341 -0.01341 -0.01841 -0.00233 29 14 C 1S 0.01373 -0.10900 -0.04826 -0.06669 -0.00498 30 1PX 0.13453 -0.39978 -0.14909 -0.22197 -0.00256 31 1PY 0.01944 -0.08581 -0.01734 -0.04992 0.00106 32 1PZ 0.04804 -0.17381 -0.05798 -0.09426 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-0.03440 0.01417 -0.02080 21 22 23 24 25 21 9 H 1S 0.85079 22 10 H 1S -0.00634 0.86534 23 11 C 1S 0.00531 -0.00498 1.11901 24 1PX 0.02224 -0.00256 -0.01111 1.02285 25 1PY 0.00135 -0.00106 -0.05838 0.00965 1.02276 26 1PZ 0.01235 -0.00025 -0.00607 -0.03901 0.00815 27 12 H 1S 0.00609 0.00681 0.55473 -0.38383 -0.39860 28 13 H 1S 0.00105 0.00619 0.55445 0.14435 -0.39652 29 14 C 1S -0.00851 0.00903 0.30558 0.07396 0.49432 30 1PX -0.05383 -0.00544 0.07399 0.66167 -0.05174 31 1PY -0.00734 -0.01366 -0.49432 0.05182 -0.64642 32 1PZ -0.01924 -0.00214 0.03027 0.22471 -0.02009 33 15 H 1S 0.00253 -0.00233 -0.00745 -0.01684 -0.01203 34 16 H 1S 0.00585 -0.00197 -0.00971 -0.01902 -0.01500 26 27 28 29 30 26 1PZ 1.11572 27 12 H 1S 0.59518 0.86255 28 13 H 1S -0.69512 -0.01059 0.85614 29 14 C 1S 0.03028 -0.00971 -0.00745 1.11901 30 1PX 0.22471 -0.01902 -0.01684 -0.01112 1.02285 31 1PY 0.02010 0.01500 0.01203 0.05838 -0.00965 32 1PZ 0.19351 -0.01896 0.00265 -0.00607 -0.03901 33 15 H 1S 0.00265 0.07692 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0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85079 22 10 H 1S 0.00000 0.86534 23 11 C 1S 0.00000 0.00000 1.11901 24 1PX 0.00000 0.00000 0.00000 1.02285 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02276 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11572 27 12 H 1S 0.00000 0.86255 28 13 H 1S 0.00000 0.00000 0.85614 29 14 C 1S 0.00000 0.00000 0.00000 1.11901 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02285 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02275 32 1PZ 0.00000 1.11572 33 15 H 1S 0.00000 0.00000 0.85614 34 16 H 1S 0.00000 0.00000 0.00000 0.86255 Gross orbital populations: 1 1 1 C 1S 1.10056 2 1PX 1.00956 3 1PY 0.99309 4 1PZ 1.05070 5 2 H 1S 0.86250 6 3 C 1S 1.10056 7 1PX 1.00956 8 1PY 0.99308 9 1PZ 1.05070 10 4 H 1S 0.86250 11 5 C 1S 1.12397 12 1PX 0.98519 13 1PY 1.08813 14 1PZ 1.07115 15 6 H 1S 0.86534 16 7 H 1S 0.85079 17 8 C 1S 1.12397 18 1PX 0.98519 19 1PY 1.08813 20 1PZ 1.07115 21 9 H 1S 0.85079 22 10 H 1S 0.86534 23 11 C 1S 1.11901 24 1PX 1.02285 25 1PY 1.02276 26 1PZ 1.11572 27 12 H 1S 0.86255 28 13 H 1S 0.85614 29 14 C 1S 1.11901 30 1PX 1.02285 31 1PY 1.02275 32 1PZ 1.11572 33 15 H 1S 0.85614 34 16 H 1S 0.86255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153906 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862497 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153903 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862497 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268440 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865341 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850794 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268442 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850794 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865340 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280328 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862552 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856143 0.000000 0.000000 0.000000 14 C 0.000000 4.280327 0.000000 0.000000 15 H 0.000000 0.000000 0.856143 0.000000 16 H 0.000000 0.000000 0.000000 0.862551 Mulliken charges: 1 1 C -0.153906 2 H 0.137503 3 C -0.153903 4 H 0.137503 5 C -0.268440 6 H 0.134659 7 H 0.149206 8 C -0.268442 9 H 0.149206 10 H 0.134660 11 C -0.280328 12 H 0.137448 13 H 0.143857 14 C -0.280327 15 H 0.143857 16 H 0.137449 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016403 3 C -0.016401 5 C 0.015425 8 C 0.015423 11 C 0.000977 14 C 0.000978 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= 0.0000 Z= 0.1478 Tot= 0.5518 N-N= 1.440470105652D+02 E-N=-2.461440054107D+02 KE=-2.102706785557D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057660 -1.075206 2 O -0.952669 -0.971434 3 O -0.926217 -0.941260 4 O -0.805963 -0.818324 5 O -0.751843 -0.777569 6 O -0.656493 -0.680202 7 O -0.619263 -0.613090 8 O -0.588257 -0.586490 9 O -0.530476 -0.499586 10 O -0.512344 -0.489806 11 O -0.501746 -0.505152 12 O -0.462288 -0.453821 13 O -0.461049 -0.480588 14 O -0.440220 -0.447710 15 O -0.429249 -0.457708 16 O -0.327549 -0.360860 17 O -0.325330 -0.354729 18 V 0.017321 -0.260070 19 V 0.030665 -0.254564 20 V 0.098261 -0.218327 21 V 0.184947 -0.168040 22 V 0.193658 -0.188134 23 V 0.209698 -0.151705 24 V 0.210098 -0.237065 25 V 0.216293 -0.211597 26 V 0.218228 -0.178891 27 V 0.224918 -0.243705 28 V 0.229013 -0.244548 29 V 0.234956 -0.245859 30 V 0.238252 -0.189015 31 V 0.239728 -0.207081 32 V 0.244455 -0.201745 33 V 0.244616 -0.228607 34 V 0.249276 -0.209640 Total kinetic energy from orbitals=-2.102706785557D+01 1|1| IMPERIAL COLLEGE-CHWS-135|FTS|RPM6|ZDO|C6H10|TTY115|23-Oct-2017|0 ||# opt=(calcfc,ts) freq pm6 geom=connectivity gfprint integral=grid=u ltrafine pop=full||Title Card Required||0,1|C,1.2565200789,0.712122706 9,-0.2850832269|H,1.8399242728,1.2326203089,-1.0440964297|C,1.26382321 79,-0.6989653569,-0.2854034516|H,1.8525836128,-1.2130515248,-1.0446505 44|C,0.3723832776,1.4120763931,0.5099772564|H,0.2531518724,2.481911932 9,0.4013964824|H,0.0588916475,1.04023142,1.4804879889|C,0.3869804184,- 1.4083943863,0.5093354744|H,0.0696519058,-1.0402560829,1.4800117785|H, 0.2788259943,-2.4793564491,0.4002645768|C,-1.4529101093,-0.6983480693, -0.2540411575|H,-1.9774706215,-1.257327618,0.5106983351|H,-1.286498954 6,-1.2495601298,-1.1716885792|C,-1.46005406,0.6833902077,-0.2537267109 |H,-1.299356152,1.2367103715,-1.1711240867|H,-1.9903724011,1.236566276 1,0.511262294||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=3. 639e-009|RMSF=1.787e-007|Dipole=-0.209162,-0.0010917,0.058162|PG=C01 [ X(C6H10)]||@ LENDING MONEY TO FRIENDS CAUSES THEM TO LOSE THEIR MEMORIES. -- PETER'S THEORY OF RECIPROCAL INHIBITION OF FISCAL RECALL Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 23 14:43:36 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Year 3 TS Lab\Exercise 1\CYCLOHEXENE_TS_IRC_PM6_2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.2565200789,0.7121227069,-0.2850832269 H,0,1.8399242728,1.2326203089,-1.0440964297 C,0,1.2638232179,-0.6989653569,-0.2854034516 H,0,1.8525836128,-1.2130515248,-1.044650544 C,0,0.3723832776,1.4120763931,0.5099772564 H,0,0.2531518724,2.4819119329,0.4013964824 H,0,0.0588916475,1.04023142,1.4804879889 C,0,0.3869804184,-1.4083943863,0.5093354744 H,0,0.0696519058,-1.0402560829,1.4800117785 H,0,0.2788259943,-2.4793564491,0.4002645768 C,0,-1.4529101093,-0.6983480693,-0.2540411575 H,0,-1.9774706215,-1.257327618,0.5106983351 H,0,-1.2864989546,-1.2495601298,-1.1716885792 C,0,-1.46005406,0.6833902077,-0.2537267109 H,0,-1.299356152,1.2367103715,-1.1711240867 H,0,-1.9903724011,1.2365662761,0.511262294 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4111 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3798 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0897 calculate D2E/DX2 analytically ! ! R5 R(3,8) 1.3798 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0819 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0856 calculate D2E/DX2 analytically ! ! R8 R(5,14) 2.1147 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0856 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0819 calculate D2E/DX2 analytically ! ! R11 R(8,11) 2.1147 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0828 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0833 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3818 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.3418 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.141 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 120.7131 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.3418 calculate D2E/DX2 analytically ! ! A5 A(1,3,8) 120.7131 calculate D2E/DX2 analytically ! ! A6 A(4,3,8) 120.141 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 120.9586 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 121.7652 calculate D2E/DX2 analytically ! ! A9 A(1,5,14) 99.9245 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 113.3664 calculate D2E/DX2 analytically ! ! A11 A(6,5,14) 102.0633 calculate D2E/DX2 analytically ! ! A12 A(7,5,14) 87.3977 calculate D2E/DX2 analytically ! ! A13 A(3,8,9) 121.7654 calculate D2E/DX2 analytically ! ! A14 A(3,8,10) 120.9586 calculate D2E/DX2 analytically ! ! A15 A(3,8,11) 99.9243 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 113.3665 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 87.3971 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 102.0635 calculate D2E/DX2 analytically ! ! A19 A(8,11,12) 89.6109 calculate D2E/DX2 analytically ! ! A20 A(8,11,13) 90.0737 calculate D2E/DX2 analytically ! ! A21 A(8,11,14) 109.8874 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.2047 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.9016 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.65 calculate D2E/DX2 analytically ! ! A25 A(5,14,11) 109.8875 calculate D2E/DX2 analytically ! ! A26 A(5,14,15) 90.0739 calculate D2E/DX2 analytically ! ! A27 A(5,14,16) 89.6111 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.65 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.9015 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.2046 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0001 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,8) -169.7451 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 169.7453 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,8) 0.0001 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -0.6986 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) -156.9634 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,14) 109.934 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) -170.2599 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,7) 33.4753 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,14) -59.6273 calculate D2E/DX2 analytically ! ! D11 D(1,3,8,9) -33.475 calculate D2E/DX2 analytically ! ! D12 D(1,3,8,10) 170.2596 calculate D2E/DX2 analytically ! ! D13 D(1,3,8,11) 59.6269 calculate D2E/DX2 analytically ! ! D14 D(4,3,8,9) 156.9636 calculate D2E/DX2 analytically ! ! D15 D(4,3,8,10) 0.6983 calculate D2E/DX2 analytically ! ! D16 D(4,3,8,11) -109.9345 calculate D2E/DX2 analytically ! ! D17 D(1,5,14,11) 52.0718 calculate D2E/DX2 analytically ! ! D18 D(1,5,14,15) -70.7883 calculate D2E/DX2 analytically ! ! D19 D(1,5,14,16) 175.0071 calculate D2E/DX2 analytically ! ! D20 D(6,5,14,11) 176.9211 calculate D2E/DX2 analytically ! ! D21 D(6,5,14,15) 54.061 calculate D2E/DX2 analytically ! ! D22 D(6,5,14,16) -60.1437 calculate D2E/DX2 analytically ! ! D23 D(7,5,14,11) -69.7336 calculate D2E/DX2 analytically ! ! D24 D(7,5,14,15) 167.4063 calculate D2E/DX2 analytically ! ! D25 D(7,5,14,16) 53.2016 calculate D2E/DX2 analytically ! ! D26 D(3,8,11,12) -175.0067 calculate D2E/DX2 analytically ! ! D27 D(3,8,11,13) 70.7886 calculate D2E/DX2 analytically ! ! D28 D(3,8,11,14) -52.0715 calculate D2E/DX2 analytically ! ! D29 D(9,8,11,12) -53.2012 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,13) -167.4059 calculate D2E/DX2 analytically ! ! D31 D(9,8,11,14) 69.734 calculate D2E/DX2 analytically ! ! D32 D(10,8,11,12) 60.144 calculate D2E/DX2 analytically ! ! D33 D(10,8,11,13) -54.0607 calculate D2E/DX2 analytically ! ! D34 D(10,8,11,14) -176.9208 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,5) -0.0002 calculate D2E/DX2 analytically ! ! D36 D(8,11,14,15) 102.4716 calculate D2E/DX2 analytically ! ! D37 D(8,11,14,16) -102.0114 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,5) 102.0107 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -155.5176 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) -0.0005 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,5) -102.4716 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 0.0002 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 155.5172 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.256520 0.712123 -0.285083 2 1 0 1.839924 1.232620 -1.044096 3 6 0 1.263823 -0.698965 -0.285403 4 1 0 1.852584 -1.213052 -1.044651 5 6 0 0.372383 1.412076 0.509977 6 1 0 0.253152 2.481912 0.401396 7 1 0 0.058892 1.040231 1.480488 8 6 0 0.386980 -1.408394 0.509335 9 1 0 0.069652 -1.040256 1.480012 10 1 0 0.278826 -2.479356 0.400265 11 6 0 -1.452910 -0.698348 -0.254041 12 1 0 -1.977471 -1.257328 0.510698 13 1 0 -1.286499 -1.249560 -1.171689 14 6 0 -1.460054 0.683390 -0.253727 15 1 0 -1.299356 1.236710 -1.171124 16 1 0 -1.990372 1.236566 0.511262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089669 0.000000 3 C 1.411107 2.153725 0.000000 4 H 2.153725 2.445705 1.089669 0.000000 5 C 1.379766 2.145000 2.425653 3.391041 0.000000 6 H 2.147127 2.483551 3.407511 4.278082 1.081921 7 H 2.158521 3.095580 2.755910 3.830266 1.085558 8 C 2.425653 3.391040 1.379765 2.145000 2.820509 9 H 2.755911 3.830268 2.158522 3.095581 2.654533 10 H 3.407510 4.278081 2.147127 2.483550 3.894103 11 C 3.054735 3.898151 2.716914 3.437480 2.892976 12 H 3.869199 4.815572 3.384011 4.134052 3.556337 13 H 3.331848 3.993998 2.755503 3.141864 3.558679 14 C 2.716907 3.437469 3.054737 3.898156 2.114723 15 H 2.755497 3.141852 3.331851 3.994002 2.377303 16 H 3.384009 4.134045 3.869205 4.815579 2.369266 6 7 8 9 10 6 H 0.000000 7 H 1.811248 0.000000 8 C 3.894104 2.654533 0.000000 9 H 3.688191 2.080515 1.085558 0.000000 10 H 4.961335 3.688191 1.081921 1.811248 0.000000 11 C 3.668010 2.883885 2.114736 2.332817 2.568855 12 H 4.355403 3.219634 2.369272 2.275390 2.568351 13 H 4.332321 3.753300 2.377310 2.985711 2.536470 14 C 2.568840 2.332816 2.892985 2.883887 3.668021 15 H 2.536460 2.985714 3.558687 3.753303 4.332329 16 H 2.568337 2.275396 3.556350 3.219642 4.355418 11 12 13 14 15 11 C 0.000000 12 H 1.082797 0.000000 13 H 1.083330 1.818771 0.000000 14 C 1.381757 2.149058 2.146875 0.000000 15 H 2.146875 3.083600 2.486304 1.083330 0.000000 16 H 2.149058 2.493927 3.083600 1.082797 1.818771 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260201 0.705592 -0.285084 2 1 0 1.846356 1.222910 -1.044151 3 6 0 1.260247 -0.705515 -0.285084 4 1 0 1.846438 -1.222794 -1.044151 5 6 0 0.379590 1.410263 0.509722 6 1 0 0.265873 2.480673 0.400886 7 1 0 0.064086 1.040255 1.480283 8 6 0 0.379682 -1.410245 0.509720 9 1 0 0.064147 -1.040260 1.480278 10 1 0 0.266034 -2.480662 0.400879 11 6 0 -1.456450 -0.690920 -0.254018 12 1 0 -1.983961 -1.247021 0.510791 13 1 0 -1.292777 -1.243189 -1.171522 14 6 0 -1.456488 0.690837 -0.254016 15 1 0 -1.292848 1.243115 -1.171521 16 1 0 -1.984037 1.246906 0.510790 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991538 3.8661941 2.4556567 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.381434557572 1.333375255766 -0.538730401811 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 3.489106732529 2.310965481860 -1.973159909284 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 C3 Shell 3 SP 6 bf 6 - 9 2.381522452813 -1.333230514892 -0.538730971951 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 H4 Shell 4 S 6 bf 10 - 10 3.489262234153 -2.310746524945 -1.973159209039 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 C5 Shell 5 SP 6 bf 11 - 14 0.717320615951 2.665011109634 0.963235152691 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 H6 Shell 6 S 6 bf 15 - 15 0.502427621733 4.687792666014 0.757565490708 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 16 - 16 0.121104091440 1.965797539450 2.797329034841 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 0.717495712547 -2.664977744939 0.963230763734 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 0.121219733053 -1.965806748369 2.797320490641 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 0.502730781763 -4.687771621591 0.757552105493 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 -2.752291979166 -1.305649565789 -0.480023800812 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 -3.749142313576 -2.356528554212 0.965255373485 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 -2.442994597275 -2.349285918615 -2.213856261752 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 -2.752364275328 1.305492331101 -0.480021573739 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -2.443129455449 2.349147361981 -2.213854741682 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 -3.749287334703 2.356311093148 0.965252617920 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 144.0470105652 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: "H:\Year 3 TS Lab\Exercise 1\CYCLOHEXENE_TS_IRC_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860179684 A.U. after 2 cycles NFock= 1 Conv=0.28D-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=3.96D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.68D-09 Max=2.64D-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 -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -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 -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 1 1 C 1S 0.42077 -0.30402 0.28784 -0.26962 0.18319 2 1PX -0.08918 -0.01585 -0.08312 -0.14989 0.01602 3 1PY -0.06852 0.06944 0.20465 0.20394 0.12114 4 1PZ 0.05900 -0.01162 0.06470 0.17738 0.00871 5 2 H 1S 0.13872 -0.12362 0.13519 -0.18306 0.11910 6 3 C 1S 0.42077 -0.30402 -0.28784 -0.26962 -0.18319 7 1PX -0.08918 -0.01584 0.08310 -0.14988 -0.01603 8 1PY 0.06851 -0.06943 0.20466 -0.20395 0.12114 9 1PZ 0.05900 -0.01162 -0.06470 0.17738 -0.00871 10 4 H 1S 0.13872 -0.12363 -0.13519 -0.18306 -0.11911 11 5 C 1S 0.34936 -0.08931 0.47058 0.36868 0.04134 12 1PX 0.04147 -0.11783 0.05603 -0.05848 0.16478 13 1PY -0.09846 0.03981 0.01113 0.08494 -0.02307 14 1PZ -0.05785 0.03547 -0.05757 0.12103 -0.05068 15 6 H 1S 0.12145 -0.01629 0.22680 0.21652 -0.00735 16 7 H 1S 0.16153 -0.00775 0.17524 0.23629 -0.03396 17 8 C 1S 0.34936 -0.08932 -0.47058 0.36868 -0.04134 18 1PX 0.04147 -0.11783 -0.05603 -0.05847 -0.16478 19 1PY 0.09846 -0.03982 0.01112 -0.08495 -0.02308 20 1PZ -0.05785 0.03547 0.05757 0.12103 0.05068 21 9 H 1S 0.16153 -0.00775 -0.17524 0.23629 0.03396 22 10 H 1S 0.12145 -0.01629 -0.22680 0.21652 0.00735 23 11 C 1S 0.27704 0.50618 -0.11936 -0.12801 0.40900 24 1PX 0.04593 -0.04485 -0.03282 0.05738 -0.03694 25 1PY 0.06286 0.14402 0.08516 -0.08314 -0.27844 26 1PZ 0.01256 -0.00510 -0.01093 0.06220 -0.00319 27 12 H 1S 0.11321 0.21069 -0.07933 -0.01904 0.28971 28 13 H 1S 0.11892 0.19663 -0.08208 -0.05942 0.27196 29 14 C 1S 0.27704 0.50618 0.11934 -0.12800 -0.40900 30 1PX 0.04593 -0.04485 0.03282 0.05738 0.03696 31 1PY -0.06285 -0.14402 0.08517 0.08315 -0.27844 32 1PZ 0.01256 -0.00510 0.01093 0.06220 0.00319 33 15 H 1S 0.11892 0.19663 0.08207 -0.05941 -0.27196 34 16 H 1S 0.11321 0.21069 0.07932 -0.01904 -0.28971 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 1 1 C 1S 0.28060 0.00137 0.02506 -0.01989 -0.01977 2 1PX 0.07045 0.13022 0.20765 0.18649 0.14027 3 1PY 0.16664 0.29724 -0.03800 -0.28610 0.05530 4 1PZ -0.11741 -0.23165 -0.13231 -0.16011 -0.07084 5 2 H 1S 0.25961 0.24392 0.13830 0.04722 0.10223 6 3 C 1S -0.28060 0.00137 0.02506 -0.01989 -0.01978 7 1PX -0.07046 0.13024 0.20765 0.18647 0.14028 8 1PY 0.16663 -0.29723 0.03801 0.28611 -0.05529 9 1PZ 0.11740 -0.23165 -0.13231 -0.16011 -0.07085 10 4 H 1S -0.25961 0.24392 0.13830 0.04722 0.10224 11 5 C 1S -0.23980 0.06010 -0.00922 -0.00422 0.02878 12 1PX 0.14990 0.01548 -0.08311 -0.24091 -0.00974 13 1PY -0.11917 0.34623 0.09872 0.04816 0.04903 14 1PZ -0.25303 -0.15536 0.15882 0.30682 0.14786 15 6 H 1S -0.18742 0.26314 0.05771 0.03526 0.03388 16 7 H 1S -0.24393 -0.14806 0.10463 0.23686 0.10529 17 8 C 1S 0.23981 0.06010 -0.00922 -0.00422 0.02877 18 1PX -0.14989 0.01550 -0.08310 -0.24091 -0.00974 19 1PY -0.11918 -0.34622 -0.09873 -0.04817 -0.04906 20 1PZ 0.25303 -0.15536 0.15882 0.30682 0.14785 21 9 H 1S 0.24393 -0.14806 0.10463 0.23686 0.10528 22 10 H 1S 0.18742 0.26313 0.05771 0.03526 0.03390 23 11 C 1S -0.14379 0.01035 -0.00305 -0.02074 0.02208 24 1PX 0.03183 -0.00560 -0.20021 0.10985 0.11570 25 1PY 0.09366 -0.09572 -0.04466 -0.19079 0.56139 26 1PZ 0.04972 -0.13627 0.42617 -0.22202 -0.02991 27 12 H 1S -0.07765 -0.02117 0.28216 -0.07456 -0.25521 28 13 H 1S -0.12473 0.11913 -0.24209 0.19874 -0.17007 29 14 C 1S 0.14379 0.01034 -0.00305 -0.02074 0.02208 30 1PX -0.03184 -0.00560 -0.20022 0.10984 0.11573 31 1PY 0.09366 0.09572 0.04465 0.19080 -0.56138 32 1PZ -0.04972 -0.13627 0.42617 -0.22202 -0.02990 33 15 H 1S 0.12474 0.11913 -0.24209 0.19873 -0.17007 34 16 H 1S 0.07765 -0.02117 0.28216 -0.07456 -0.25520 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 1 1 C 1S -0.06367 0.02309 -0.06557 0.04696 -0.02028 2 1PX 0.14279 0.28466 -0.25114 0.04237 -0.14716 3 1PY 0.00406 0.18484 -0.02539 -0.38707 0.00538 4 1PZ -0.20134 0.27615 0.20672 0.19844 0.13756 5 2 H 1S 0.12695 0.05450 -0.27261 -0.22248 -0.16190 6 3 C 1S 0.06367 0.02308 0.06558 0.04696 0.02028 7 1PX -0.14278 0.28462 0.25121 0.04235 0.14716 8 1PY 0.00405 -0.18482 -0.02542 0.38708 0.00538 9 1PZ 0.20134 0.27620 -0.20666 0.19843 -0.13756 10 4 H 1S -0.12695 0.05444 0.27263 -0.22248 0.16190 11 5 C 1S -0.05074 -0.00703 0.05268 0.00573 0.01051 12 1PX -0.08750 0.31291 0.11385 0.07424 0.10598 13 1PY 0.48469 -0.04635 0.01140 0.32991 0.05691 14 1PZ -0.11761 0.22631 -0.29469 -0.03735 -0.23675 15 6 H 1S 0.34735 -0.08496 0.05379 0.26969 0.06256 16 7 H 1S -0.18668 0.09129 -0.20046 -0.15849 -0.18451 17 8 C 1S 0.05074 -0.00701 -0.05268 0.00573 -0.01051 18 1PX 0.08747 0.31293 -0.11378 0.07425 -0.10598 19 1PY 0.48469 0.04636 0.01141 -0.32991 0.05690 20 1PZ 0.11762 0.22624 0.29475 -0.03734 0.23675 21 9 H 1S 0.18669 0.09124 0.20048 -0.15849 0.18451 22 10 H 1S -0.34735 -0.08495 -0.05381 0.26969 -0.06257 23 11 C 1S 0.02236 0.01004 -0.00109 0.00357 -0.00034 24 1PX -0.00027 -0.30322 -0.11919 -0.16842 0.15854 25 1PY -0.00351 -0.03418 0.00183 0.10864 0.00097 26 1PZ 0.04546 -0.18958 0.26979 -0.04928 -0.37578 27 12 H 1S 0.03496 0.02497 0.20544 -0.00884 -0.28240 28 13 H 1S -0.02448 0.09172 -0.19977 -0.03131 0.27943 29 14 C 1S -0.02236 0.01004 0.00109 0.00357 0.00034 30 1PX 0.00028 -0.30325 0.11912 -0.16842 -0.15854 31 1PY -0.00355 0.03416 0.00184 -0.10865 0.00096 32 1PZ -0.04546 -0.18952 -0.26984 -0.04928 0.37578 33 15 H 1S 0.02447 0.09167 0.19979 -0.03132 -0.27944 34 16 H 1S -0.03497 0.02503 -0.20543 -0.00884 0.28240 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 0.00049 0.00637 -0.00425 0.01677 0.05368 2 1PX -0.20647 0.34186 -0.22892 0.34362 0.30369 3 1PY -0.03528 0.02186 -0.04736 0.00929 0.00290 4 1PZ -0.25403 0.29672 -0.20904 0.29249 0.29853 5 2 H 1S 0.05373 -0.00667 -0.03355 -0.01098 -0.00101 6 3 C 1S -0.00048 0.00637 -0.00425 -0.01677 -0.05368 7 1PX 0.20670 0.34172 -0.22889 -0.34364 -0.30369 8 1PY -0.03528 -0.02181 0.04734 0.00928 0.00288 9 1PZ 0.25423 0.29655 -0.20902 -0.29251 -0.29853 10 4 H 1S -0.05374 -0.00663 -0.03355 0.01098 0.00101 11 5 C 1S 0.05751 -0.04449 -0.08129 -0.01821 0.04925 12 1PX -0.46798 0.03538 0.47981 -0.03021 -0.34797 13 1PY -0.16007 0.03830 0.14471 0.00643 -0.09822 14 1PZ -0.26441 -0.04242 0.28364 -0.02151 -0.17991 15 6 H 1S -0.04132 0.00873 0.00709 -0.00185 0.02129 16 7 H 1S 0.00659 -0.09705 0.01203 -0.07275 -0.01733 17 8 C 1S -0.05754 -0.04445 -0.08129 0.01821 -0.04925 18 1PX 0.46802 0.03507 0.47982 0.03026 0.34797 19 1PY -0.16006 -0.03819 -0.14468 0.00642 -0.09820 20 1PZ 0.26439 -0.04260 0.28364 0.02154 0.17991 21 9 H 1S -0.00665 -0.09705 0.01202 0.07275 0.01733 22 10 H 1S 0.04132 0.00871 0.00709 0.00185 -0.02129 23 11 C 1S 0.02558 0.07511 0.04536 -0.07011 0.05848 24 1PX -0.21780 0.47739 0.21414 -0.48715 0.34847 25 1PY -0.02275 -0.09998 -0.04215 0.07027 -0.05630 26 1PZ -0.10889 0.18583 0.09086 -0.19700 0.14647 27 12 H 1S 0.05219 0.01007 0.04854 0.04306 0.00079 28 13 H 1S 0.07568 0.02348 0.04274 0.03128 -0.00195 29 14 C 1S -0.02553 0.07513 0.04535 0.07012 -0.05848 30 1PX 0.21812 0.47724 0.21408 0.48717 -0.34847 31 1PY -0.02267 0.10002 0.04215 0.07030 -0.05632 32 1PZ 0.10902 0.18576 0.09084 0.19701 -0.14647 33 15 H 1S -0.07567 0.02353 0.04274 -0.03128 0.00195 34 16 H 1S -0.05218 0.01010 0.04855 -0.04305 -0.00079 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 -0.14341 0.07214 0.00624 0.02409 -0.24199 2 1PX -0.05717 -0.29668 -0.00662 -0.00117 0.07230 3 1PY 0.56923 0.06225 -0.03702 0.01723 -0.15070 4 1PZ 0.04737 0.29519 -0.00634 0.00458 -0.06971 5 2 H 1S -0.11076 0.31075 0.01451 -0.02076 0.16610 6 3 C 1S 0.14341 0.07214 -0.00624 0.02409 -0.24199 7 1PX 0.05713 -0.29668 0.00662 -0.00117 0.07229 8 1PY 0.56923 -0.06227 -0.03702 -0.01723 0.15071 9 1PZ -0.04737 0.29519 0.00634 0.00458 -0.06971 10 4 H 1S 0.11076 0.31075 -0.01450 -0.02076 0.16610 11 5 C 1S -0.03955 -0.14401 0.02920 -0.01866 0.14537 12 1PX -0.13004 -0.22021 0.00107 -0.00920 0.10938 13 1PY 0.22591 0.08926 0.00194 0.03997 -0.40399 14 1PZ 0.02702 0.31191 0.00552 -0.01830 0.07991 15 6 H 1S -0.24692 0.04557 -0.02658 -0.02823 0.29823 16 7 H 1S 0.07519 -0.20589 -0.01955 0.03862 -0.28606 17 8 C 1S 0.03955 -0.14401 -0.02920 -0.01866 0.14537 18 1PX 0.13003 -0.22020 -0.00107 -0.00919 0.10936 19 1PY 0.22592 -0.08927 0.00193 -0.03997 0.40400 20 1PZ -0.02702 0.31190 -0.00552 -0.01830 0.07990 21 9 H 1S -0.07519 -0.20588 0.01955 0.03862 -0.28606 22 10 H 1S 0.24692 0.04556 0.02658 -0.02823 0.29823 23 11 C 1S 0.01088 0.00309 0.20516 -0.02492 0.01620 24 1PX 0.00024 0.01142 0.06814 0.17218 0.00049 25 1PY 0.02359 -0.00186 0.62749 0.02133 -0.01620 26 1PZ 0.00049 -0.00453 0.02603 -0.39931 -0.04769 27 12 H 1S 0.00908 0.00537 0.16546 0.41242 0.02796 28 13 H 1S 0.00329 -0.00747 0.16667 -0.36572 -0.06333 29 14 C 1S -0.01088 0.00309 -0.20516 -0.02494 0.01620 30 1PX -0.00024 0.01142 -0.06818 0.17218 0.00049 31 1PY 0.02359 0.00186 0.62749 -0.02128 0.01620 32 1PZ -0.00049 -0.00453 -0.02601 -0.39931 -0.04769 33 15 H 1S -0.00329 -0.00747 -0.16665 -0.36573 -0.06333 34 16 H 1S -0.00908 0.00537 -0.16549 0.41242 0.02796 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 0.35223 0.34028 -0.00626 0.07378 -0.15138 2 1PX -0.24865 0.13162 0.05831 0.04253 0.07863 3 1PY 0.03118 -0.05531 -0.03318 0.00473 0.28448 4 1PZ 0.17393 -0.15565 -0.08053 -0.07037 -0.10164 5 2 H 1S -0.04823 -0.39978 -0.05179 -0.11422 -0.11030 6 3 C 1S -0.35223 -0.34028 -0.00627 -0.07378 0.15140 7 1PX 0.24865 -0.13161 0.05830 -0.04253 -0.07864 8 1PY 0.03119 -0.05531 0.03317 0.00473 0.28446 9 1PZ -0.17393 0.15565 -0.08053 0.07037 0.10164 10 4 H 1S 0.04822 0.39979 -0.05178 0.11422 0.11027 11 5 C 1S -0.21335 -0.16686 0.39967 0.00832 -0.18661 12 1PX -0.23199 0.01934 -0.04587 0.01075 0.05088 13 1PY 0.03872 0.11583 0.14267 0.01539 -0.36976 14 1PZ 0.34142 -0.15118 0.14481 0.01119 0.00779 15 6 H 1S 0.14852 -0.00141 -0.38443 -0.00015 0.43425 16 7 H 1S -0.20145 0.31415 -0.32121 0.00304 0.02468 17 8 C 1S 0.21335 0.16685 0.39967 -0.00832 0.18661 18 1PX 0.23199 -0.01934 -0.04586 -0.01075 -0.05086 19 1PY 0.03874 0.11583 -0.14266 0.01539 -0.36976 20 1PZ -0.34142 0.15118 0.14481 -0.01119 -0.00778 21 9 H 1S 0.20145 -0.31414 -0.32121 -0.00304 -0.02469 22 10 H 1S -0.14852 0.00142 -0.38442 0.00016 -0.43425 23 11 C 1S 0.00714 0.08897 0.09920 -0.47079 0.02677 24 1PX -0.01919 -0.03850 -0.02250 0.13198 0.00498 25 1PY 0.00766 0.02378 -0.06792 -0.03109 0.04026 26 1PZ -0.00276 0.01452 -0.01957 -0.06232 -0.02915 27 12 H 1S -0.00311 -0.07165 -0.07822 0.40772 0.02326 28 13 H 1S -0.00440 -0.03595 -0.10352 0.25303 -0.01886 29 14 C 1S -0.00714 -0.08897 0.09920 0.47079 -0.02677 30 1PX 0.01919 0.03850 -0.02250 -0.13198 -0.00498 31 1PY 0.00766 0.02378 0.06791 -0.03109 0.04026 32 1PZ 0.00276 -0.01452 -0.01957 0.06231 0.02915 33 15 H 1S 0.00440 0.03595 -0.10352 -0.25303 0.01885 34 16 H 1S 0.00311 0.07165 -0.07822 -0.40772 -0.02326 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S -0.29821 -0.01265 0.01757 0.06275 2 1PX -0.06806 0.01031 0.03853 0.19798 3 1PY -0.24344 0.02371 0.01496 0.05207 4 1PZ 0.12821 -0.01399 -0.02865 -0.26129 5 2 H 1S 0.39639 -0.01093 -0.05133 -0.28376 6 3 C 1S -0.29820 0.01265 0.01757 -0.06275 7 1PX -0.06808 -0.01031 0.03853 -0.19798 8 1PY 0.24346 0.02371 -0.01496 0.05206 9 1PZ 0.12821 0.01399 -0.02865 0.26129 10 4 H 1S 0.39639 0.01093 -0.05132 0.28376 11 5 C 1S 0.09239 0.00117 0.10172 0.31167 12 1PX 0.12662 0.00464 -0.04620 -0.02346 13 1PY 0.14322 -0.02438 -0.01128 -0.08963 14 1PZ -0.22873 0.01042 0.05692 0.17359 15 6 H 1S -0.19916 0.02438 -0.06166 -0.10419 16 7 H 1S 0.17201 -0.01596 -0.12836 -0.38437 17 8 C 1S 0.09241 -0.00117 0.10171 -0.31168 18 1PX 0.12663 -0.00464 -0.04620 0.02347 19 1PY -0.14323 -0.02438 0.01127 -0.08962 20 1PZ -0.22873 -0.01043 0.05691 -0.17360 21 9 H 1S 0.17201 0.01597 -0.12835 0.38437 22 10 H 1S -0.19919 -0.02438 -0.06166 0.10419 23 11 C 1S -0.04507 -0.10757 -0.35921 0.06478 24 1PX 0.00377 -0.16401 0.05226 0.01037 25 1PY 0.03320 -0.00527 0.27294 -0.01619 26 1PZ 0.00746 0.45117 0.04750 0.00112 27 12 H 1S 0.04083 -0.27108 0.33141 -0.05594 28 13 H 1S 0.04562 0.42631 0.37425 -0.05670 29 14 C 1S -0.04507 0.10758 -0.35920 -0.06477 30 1PX 0.00377 0.16401 0.05228 -0.01037 31 1PY -0.03320 -0.00525 -0.27294 -0.01619 32 1PZ 0.00746 -0.45117 0.04749 -0.00112 33 15 H 1S 0.04562 -0.42632 0.37424 0.05669 34 16 H 1S 0.04082 0.27107 0.33141 0.05593 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10056 2 1PX 0.05278 1.00956 3 1PY 0.02899 0.02693 0.99309 4 1PZ -0.03461 -0.00523 -0.02304 1.05070 5 2 H 1S 0.56720 0.42549 0.38008 -0.56413 0.86250 6 3 C 1S 0.28490 0.01660 -0.48757 0.03089 -0.01954 7 1PX 0.01657 0.36980 -0.01356 0.24244 -0.00766 8 1PY 0.48757 0.01362 -0.64804 0.01653 -0.01995 9 1PZ 0.03089 0.24244 -0.01651 0.31147 -0.01000 10 4 H 1S -0.01954 -0.00766 0.01995 -0.01000 -0.01510 11 5 C 1S 0.29853 -0.36410 0.23882 0.25176 -0.01270 12 1PX 0.33401 0.19640 0.30662 0.62765 -0.01419 13 1PY -0.25610 0.34414 -0.06649 -0.12770 0.00702 14 1PZ -0.27037 0.51660 -0.18075 0.07684 0.02011 15 6 H 1S -0.01343 0.01604 -0.00252 -0.00266 -0.01991 16 7 H 1S 0.00167 0.02993 -0.00607 0.00069 0.07758 17 8 C 1S -0.00276 -0.00709 0.00748 -0.01580 0.03982 18 1PX -0.00241 0.00221 0.02565 -0.02079 0.05911 19 1PY -0.01311 -0.01876 0.01552 -0.00114 0.02668 20 1PZ -0.00890 -0.01477 -0.00069 -0.01488 -0.02001 21 9 H 1S -0.01653 -0.03882 0.01708 -0.03439 0.00759 22 10 H 1S 0.04892 0.00309 -0.06705 0.00971 -0.01274 23 11 C 1S -0.00625 0.03933 0.00579 0.02948 0.00346 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0.98519 13 1PY 0.03049 0.00292 1.08813 14 1PZ 0.03544 -0.02438 -0.04793 1.07115 15 6 H 1S 0.55287 -0.07282 0.80673 -0.10562 0.86534 16 7 H 1S 0.55216 -0.24676 -0.30652 0.70772 -0.00634 17 8 C 1S -0.03375 0.04138 0.02946 0.01850 0.01343 18 1PX 0.04139 -0.22931 -0.07225 -0.12795 -0.01322 19 1PY -0.02946 0.07224 0.02696 0.04458 0.00996 20 1PZ 0.01850 -0.12795 -0.04459 -0.11508 -0.00218 21 9 H 1S 0.00452 -0.00086 -0.01641 0.00242 0.00060 22 10 H 1S 0.01343 -0.01322 -0.00996 -0.00218 0.00219 23 11 C 1S -0.00427 -0.00869 0.00408 -0.01254 0.00903 24 1PX -0.03245 0.00866 0.00737 -0.01817 -0.00544 25 1PY 0.00092 0.02250 0.01018 0.01455 0.01366 26 1PZ -0.01398 0.00303 0.00281 -0.00979 -0.00214 27 12 H 1S 0.00897 -0.03439 -0.01418 -0.02080 -0.00197 28 13 H 1S 0.00882 -0.03341 -0.01341 -0.01841 -0.00233 29 14 C 1S 0.01373 -0.10900 -0.04826 -0.06669 -0.00498 30 1PX 0.13453 -0.39978 -0.14909 -0.22197 -0.00256 31 1PY 0.01944 -0.08581 -0.01734 -0.04992 0.00106 32 1PZ 0.04804 -0.17381 -0.05798 -0.09426 -0.00025 33 15 H 1S 0.00666 -0.01389 -0.00271 -0.01080 0.00619 34 16 H 1S -0.00044 -0.02490 -0.00040 -0.01253 0.00681 16 17 18 19 20 16 7 H 1S 0.85079 17 8 C 1S 0.00452 1.12397 18 1PX -0.00086 -0.03118 0.98519 19 1PY 0.01641 -0.03049 -0.00293 1.08813 20 1PZ 0.00242 0.03544 -0.02438 0.04793 1.07115 21 9 H 1S 0.04883 0.55216 -0.24678 0.30650 0.70772 22 10 H 1S 0.00060 0.55287 -0.07277 -0.80673 -0.10562 23 11 C 1S -0.00851 0.01373 -0.10900 0.04825 -0.06669 24 1PX -0.05383 0.13452 -0.39980 0.14906 -0.22198 25 1PY 0.00734 -0.01943 0.08578 -0.01733 0.04990 26 1PZ -0.01924 0.04804 -0.17381 0.05796 -0.09426 27 12 H 1S 0.00585 -0.00044 -0.02490 0.00040 -0.01253 28 13 H 1S 0.00253 0.00666 -0.01389 0.00271 -0.01080 29 14 C 1S 0.00531 -0.00427 -0.00869 -0.00408 -0.01254 30 1PX 0.02224 -0.03245 0.00866 -0.00737 -0.01817 31 1PY -0.00135 -0.00092 -0.02250 0.01018 -0.01455 32 1PZ 0.01235 -0.01398 0.00303 -0.00281 -0.00979 33 15 H 1S 0.00105 0.00882 -0.03341 0.01341 -0.01841 34 16 H 1S 0.00609 0.00897 -0.03440 0.01417 -0.02080 21 22 23 24 25 21 9 H 1S 0.85079 22 10 H 1S -0.00634 0.86534 23 11 C 1S 0.00531 -0.00498 1.11901 24 1PX 0.02224 -0.00256 -0.01111 1.02285 25 1PY 0.00135 -0.00106 -0.05838 0.00965 1.02276 26 1PZ 0.01235 -0.00025 -0.00607 -0.03901 0.00815 27 12 H 1S 0.00609 0.00681 0.55473 -0.38383 -0.39860 28 13 H 1S 0.00105 0.00619 0.55445 0.14435 -0.39652 29 14 C 1S -0.00851 0.00903 0.30558 0.07396 0.49432 30 1PX -0.05383 -0.00544 0.07399 0.66167 -0.05174 31 1PY -0.00734 -0.01366 -0.49432 0.05182 -0.64642 32 1PZ -0.01924 -0.00214 0.03027 0.22471 -0.02009 33 15 H 1S 0.00253 -0.00233 -0.00745 -0.01684 -0.01203 34 16 H 1S 0.00585 -0.00197 -0.00971 -0.01902 -0.01500 26 27 28 29 30 26 1PZ 1.11572 27 12 H 1S 0.59518 0.86255 28 13 H 1S -0.69512 -0.01059 0.85614 29 14 C 1S 0.03028 -0.00971 -0.00745 1.11901 30 1PX 0.22471 -0.01902 -0.01684 -0.01112 1.02285 31 1PY 0.02010 0.01500 0.01203 0.05838 -0.00965 32 1PZ 0.19351 -0.01896 0.00265 -0.00607 -0.03901 33 15 H 1S 0.00265 0.07692 -0.02616 0.55445 0.14432 34 16 H 1S -0.01896 -0.02605 0.07692 0.55473 -0.38386 31 32 33 34 31 1PY 1.02275 32 1PZ -0.00815 1.11572 33 15 H 1S 0.39653 -0.69512 0.85614 34 16 H 1S 0.39858 0.59518 -0.01059 0.86255 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10056 2 1PX 0.00000 1.00956 3 1PY 0.00000 0.00000 0.99309 4 1PZ 0.00000 0.00000 0.00000 1.05070 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86250 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.10056 7 1PX 0.00000 1.00956 8 1PY 0.00000 0.00000 0.99308 9 1PZ 0.00000 0.00000 0.00000 1.05070 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86250 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.12397 12 1PX 0.00000 0.98519 13 1PY 0.00000 0.00000 1.08813 14 1PZ 0.00000 0.00000 0.00000 1.07115 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.86534 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.85079 17 8 C 1S 0.00000 1.12397 18 1PX 0.00000 0.00000 0.98519 19 1PY 0.00000 0.00000 0.00000 1.08813 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07115 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85079 22 10 H 1S 0.00000 0.86534 23 11 C 1S 0.00000 0.00000 1.11901 24 1PX 0.00000 0.00000 0.00000 1.02285 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02276 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11572 27 12 H 1S 0.00000 0.86255 28 13 H 1S 0.00000 0.00000 0.85614 29 14 C 1S 0.00000 0.00000 0.00000 1.11901 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02285 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02275 32 1PZ 0.00000 1.11572 33 15 H 1S 0.00000 0.00000 0.85614 34 16 H 1S 0.00000 0.00000 0.00000 0.86255 Gross orbital populations: 1 1 1 C 1S 1.10056 2 1PX 1.00956 3 1PY 0.99309 4 1PZ 1.05070 5 2 H 1S 0.86250 6 3 C 1S 1.10056 7 1PX 1.00956 8 1PY 0.99308 9 1PZ 1.05070 10 4 H 1S 0.86250 11 5 C 1S 1.12397 12 1PX 0.98519 13 1PY 1.08813 14 1PZ 1.07115 15 6 H 1S 0.86534 16 7 H 1S 0.85079 17 8 C 1S 1.12397 18 1PX 0.98519 19 1PY 1.08813 20 1PZ 1.07115 21 9 H 1S 0.85079 22 10 H 1S 0.86534 23 11 C 1S 1.11901 24 1PX 1.02285 25 1PY 1.02276 26 1PZ 1.11572 27 12 H 1S 0.86255 28 13 H 1S 0.85614 29 14 C 1S 1.11901 30 1PX 1.02285 31 1PY 1.02275 32 1PZ 1.11572 33 15 H 1S 0.85614 34 16 H 1S 0.86255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153906 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862497 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153903 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862497 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268440 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865341 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850794 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268442 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850794 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865340 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280328 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862552 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856143 0.000000 0.000000 0.000000 14 C 0.000000 4.280327 0.000000 0.000000 15 H 0.000000 0.000000 0.856143 0.000000 16 H 0.000000 0.000000 0.000000 0.862551 Mulliken charges: 1 1 C -0.153906 2 H 0.137503 3 C -0.153903 4 H 0.137503 5 C -0.268440 6 H 0.134659 7 H 0.149206 8 C -0.268442 9 H 0.149206 10 H 0.134660 11 C -0.280328 12 H 0.137448 13 H 0.143857 14 C -0.280327 15 H 0.143857 16 H 0.137449 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016403 3 C -0.016401 5 C 0.015425 8 C 0.015423 11 C 0.000977 14 C 0.000978 APT charges: 1 1 C -0.194374 2 H 0.154274 3 C -0.194366 4 H 0.154273 5 C -0.219736 6 H 0.154927 7 H 0.122228 8 C -0.219741 9 H 0.122228 10 H 0.154926 11 C -0.303757 12 H 0.150696 13 H 0.135704 14 C -0.303757 15 H 0.135703 16 H 0.150697 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.040100 3 C -0.040093 5 C 0.057418 8 C 0.057413 11 C -0.017357 14 C -0.017356 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= 0.0000 Z= 0.1478 Tot= 0.5518 N-N= 1.440470105652D+02 E-N=-2.461440054109D+02 KE=-2.102706785551D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057660 -1.075206 2 O -0.952669 -0.971434 3 O -0.926217 -0.941260 4 O -0.805963 -0.818324 5 O -0.751843 -0.777569 6 O -0.656493 -0.680202 7 O -0.619263 -0.613090 8 O -0.588257 -0.586490 9 O -0.530476 -0.499586 10 O -0.512344 -0.489806 11 O -0.501746 -0.505152 12 O -0.462288 -0.453821 13 O -0.461049 -0.480588 14 O -0.440220 -0.447710 15 O -0.429249 -0.457708 16 O -0.327549 -0.360860 17 O -0.325330 -0.354729 18 V 0.017321 -0.260070 19 V 0.030665 -0.254564 20 V 0.098261 -0.218327 21 V 0.184947 -0.168040 22 V 0.193658 -0.188134 23 V 0.209698 -0.151705 24 V 0.210098 -0.237065 25 V 0.216293 -0.211597 26 V 0.218228 -0.178891 27 V 0.224918 -0.243705 28 V 0.229013 -0.244548 29 V 0.234956 -0.245859 30 V 0.238252 -0.189015 31 V 0.239728 -0.207081 32 V 0.244455 -0.201745 33 V 0.244616 -0.228607 34 V 0.249276 -0.209640 Total kinetic energy from orbitals=-2.102706785551D+01 Exact polarizability: 62.761 0.000 67.156 -6.715 0.000 33.559 Approx polarizability: 52.478 0.000 60.150 -7.643 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 --- -948.7124 -2.3798 -1.0824 -0.1773 -0.0063 2.7091 Low frequencies --- 4.0071 145.0632 200.5292 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5133720 4.9021454 3.6312890 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 -- -948.7124 145.0632 200.5292 Red. masses -- 6.8315 2.0454 4.7268 Frc consts -- 3.6227 0.0254 0.1120 IR Inten -- 15.7321 0.5778 2.1965 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.11 0.04 -0.01 0.02 0.05 0.12 0.08 0.06 2 1 -0.10 -0.05 -0.13 0.00 0.08 0.10 0.22 0.04 0.12 3 6 -0.03 -0.11 0.04 0.01 0.02 -0.05 -0.12 0.08 -0.06 4 1 -0.10 0.05 -0.13 0.00 0.08 -0.10 -0.22 0.04 -0.12 5 6 0.33 0.09 0.09 -0.07 -0.05 0.05 0.24 0.15 0.10 6 1 0.10 0.06 0.07 -0.06 -0.04 0.14 0.26 0.14 0.10 7 1 -0.25 -0.07 -0.17 -0.10 -0.12 0.02 0.03 0.10 0.01 8 6 0.33 -0.09 0.09 0.07 -0.05 -0.05 -0.24 0.15 -0.10 9 1 -0.25 0.07 -0.17 0.10 -0.12 -0.02 -0.03 0.10 -0.01 10 1 0.10 -0.06 0.07 0.06 -0.04 -0.14 -0.26 0.14 -0.10 11 6 -0.31 0.14 -0.12 -0.07 0.04 0.16 0.02 -0.21 0.09 12 1 0.19 -0.05 0.08 -0.02 0.28 0.37 -0.09 -0.09 0.12 13 1 0.19 -0.05 0.08 -0.20 -0.21 0.29 -0.17 -0.30 0.09 14 6 -0.31 -0.14 -0.12 0.07 0.04 -0.16 -0.02 -0.21 -0.09 15 1 0.19 0.05 0.08 0.20 -0.21 -0.29 0.17 -0.30 -0.09 16 1 0.19 0.05 0.08 0.02 0.28 -0.37 0.09 -0.09 -0.12 4 5 6 A A A Frequencies -- 272.3174 355.0710 406.8689 Red. masses -- 2.6565 2.7484 2.0296 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4119 0.6347 1.2559 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.09 -0.13 0.00 0.04 0.11 -0.03 0.12 2 1 0.33 -0.04 0.21 -0.19 -0.11 -0.10 0.39 0.01 0.36 3 6 0.14 0.00 0.09 -0.13 0.00 0.04 -0.11 -0.03 -0.12 4 1 0.33 0.04 0.21 -0.19 0.11 -0.10 -0.39 0.01 -0.36 5 6 -0.03 0.07 -0.16 0.02 0.22 -0.01 -0.05 -0.01 -0.06 6 1 -0.03 0.06 -0.35 0.09 0.21 -0.26 0.06 0.00 -0.09 7 1 -0.12 0.22 -0.14 0.02 0.47 0.07 -0.29 0.02 -0.13 8 6 -0.03 -0.07 -0.16 0.02 -0.22 -0.01 0.05 -0.01 0.06 9 1 -0.12 -0.22 -0.14 0.02 -0.47 0.07 0.29 0.02 0.13 10 1 -0.03 -0.06 -0.35 0.09 -0.21 -0.26 -0.06 0.00 0.09 11 6 -0.10 0.00 0.07 0.11 0.00 0.00 0.11 0.03 0.02 12 1 -0.03 0.01 0.13 0.09 0.01 -0.01 0.17 -0.03 0.01 13 1 -0.20 0.00 0.06 0.09 0.01 -0.01 0.18 0.06 0.01 14 6 -0.10 0.00 0.07 0.11 0.00 0.00 -0.11 0.03 -0.02 15 1 -0.20 0.00 0.06 0.09 -0.01 -0.01 -0.18 0.06 -0.01 16 1 -0.03 -0.01 0.13 0.09 -0.01 -0.01 -0.17 -0.03 -0.01 7 8 9 A A A Frequencies -- 467.4471 592.4200 662.0103 Red. masses -- 3.6317 2.3566 1.0869 Frc consts -- 0.4675 0.4873 0.2807 IR Inten -- 3.5579 3.2333 5.9961 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 0.07 0.12 0.13 -0.13 0.00 0.00 0.02 2 1 0.25 0.07 0.22 0.22 0.05 -0.08 -0.03 0.00 -0.01 3 6 -0.08 0.04 -0.07 -0.12 0.13 0.13 0.00 0.00 0.02 4 1 -0.25 0.07 -0.22 -0.22 0.05 0.08 -0.03 0.00 -0.01 5 6 -0.09 0.02 -0.08 0.03 -0.09 -0.07 -0.01 -0.01 0.01 6 1 -0.09 0.02 -0.17 -0.14 -0.08 0.30 -0.02 -0.01 0.02 7 1 -0.01 0.13 0.00 0.10 -0.48 -0.17 0.02 -0.02 0.02 8 6 0.09 0.02 0.08 -0.03 -0.09 0.07 -0.01 0.01 0.01 9 1 0.01 0.13 0.00 -0.10 -0.48 0.17 0.02 0.02 0.02 10 1 0.09 0.02 0.17 0.14 -0.08 -0.30 -0.02 0.01 0.02 11 6 -0.27 -0.07 -0.11 0.01 0.00 0.00 0.02 0.00 -0.05 12 1 -0.30 -0.06 -0.14 0.00 0.00 -0.01 0.41 0.08 0.29 13 1 -0.29 -0.05 -0.11 0.04 0.01 0.00 -0.47 -0.08 -0.08 14 6 0.27 -0.07 0.11 -0.01 0.00 0.00 0.02 0.00 -0.05 15 1 0.29 -0.05 0.11 -0.04 0.01 0.00 -0.47 0.08 -0.08 16 1 0.30 -0.06 0.14 0.00 0.00 0.01 0.41 -0.08 0.29 10 11 12 A A A Frequencies -- 712.9455 796.7860 863.1644 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7717 0.0022 9.0548 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.03 -0.07 -0.02 -0.03 0.01 0.00 0.00 2 1 -0.28 -0.02 -0.24 0.05 -0.01 0.06 -0.03 0.00 -0.03 3 6 0.05 0.01 0.03 0.07 -0.02 0.03 0.01 0.00 0.00 4 1 -0.28 0.02 -0.24 -0.05 -0.01 -0.06 -0.03 0.00 -0.03 5 6 0.00 -0.04 0.02 -0.02 0.03 -0.03 0.00 0.00 0.00 6 1 -0.32 -0.10 -0.31 0.40 0.11 0.33 0.00 0.00 0.00 7 1 0.29 0.16 0.18 -0.36 -0.14 -0.20 -0.02 0.01 -0.01 8 6 0.00 0.04 0.02 0.02 0.03 0.03 0.00 0.00 0.00 9 1 0.29 -0.16 0.18 0.36 -0.14 0.20 -0.02 -0.01 -0.01 10 1 -0.32 0.10 -0.31 -0.40 0.11 -0.33 0.00 0.00 0.00 11 6 -0.03 0.00 -0.02 -0.02 -0.01 -0.01 0.01 0.00 -0.03 12 1 -0.04 -0.01 -0.04 -0.06 -0.02 -0.04 -0.22 0.42 0.16 13 1 0.01 0.02 -0.02 -0.03 0.02 -0.03 0.04 -0.42 0.26 14 6 -0.03 0.00 -0.02 0.02 -0.01 0.01 0.01 0.00 -0.03 15 1 0.01 -0.02 -0.02 0.03 0.02 0.03 0.04 0.42 0.26 16 1 -0.04 0.01 -0.04 0.06 -0.02 0.04 -0.22 -0.42 0.16 13 14 15 A A A Frequencies -- 897.9684 924.2075 927.0329 Red. masses -- 1.2697 1.1336 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9055 26.7722 0.8794 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.04 0.04 -0.02 0.04 0.01 0.00 -0.01 2 1 0.20 0.06 0.19 -0.34 -0.02 -0.27 0.00 -0.02 -0.03 3 6 -0.01 0.04 -0.04 0.04 0.02 0.04 -0.01 0.00 0.01 4 1 0.20 -0.06 0.19 -0.34 0.02 -0.27 0.00 -0.02 0.03 5 6 0.03 -0.01 0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 6 1 0.32 0.02 -0.06 0.45 0.03 0.03 0.01 0.00 -0.02 7 1 0.27 0.26 0.21 -0.27 0.11 -0.05 -0.04 0.01 -0.02 8 6 0.03 0.01 0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 9 1 0.27 -0.26 0.21 -0.27 -0.11 -0.05 0.04 0.01 0.02 10 1 0.32 -0.02 -0.06 0.45 -0.03 0.03 -0.01 0.00 0.02 11 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 0.01 0.00 -0.05 12 1 -0.21 0.03 -0.10 -0.07 -0.02 -0.05 0.45 -0.02 0.25 13 1 -0.24 -0.01 -0.07 -0.10 0.02 -0.03 -0.46 0.02 -0.13 14 6 -0.05 0.04 -0.03 0.00 0.01 0.01 -0.01 0.00 0.05 15 1 -0.24 0.01 -0.07 -0.10 -0.02 -0.03 0.46 0.02 0.13 16 1 -0.21 -0.03 -0.10 -0.07 0.02 -0.05 -0.45 -0.02 -0.25 16 17 18 A A A Frequencies -- 954.6956 973.5345 1035.6153 Red. masses -- 1.3242 1.4213 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4570 2.0765 0.7640 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.03 0.10 0.02 0.08 -0.01 0.02 -0.02 2 1 -0.10 -0.11 -0.17 -0.48 -0.03 -0.42 -0.03 0.07 0.00 3 6 0.04 -0.02 0.03 -0.10 0.02 -0.08 0.01 0.02 0.02 4 1 -0.10 0.11 -0.17 0.48 -0.03 0.42 0.03 0.07 0.00 5 6 -0.01 0.10 -0.03 -0.02 -0.02 -0.02 0.03 -0.03 0.02 6 1 -0.04 0.11 0.42 0.17 0.01 0.05 -0.19 -0.08 -0.27 7 1 0.31 -0.23 -0.01 -0.20 0.00 -0.07 -0.39 -0.02 -0.12 8 6 -0.01 -0.10 -0.03 0.02 -0.02 0.02 -0.03 -0.03 -0.02 9 1 0.31 0.23 -0.01 0.20 0.00 0.07 0.39 -0.02 0.12 10 1 -0.04 -0.11 0.42 -0.17 0.01 -0.05 0.19 -0.08 0.27 11 6 -0.02 -0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 0.02 12 1 -0.21 0.02 -0.10 0.00 -0.02 -0.01 -0.28 0.05 -0.16 13 1 -0.21 0.02 -0.07 0.04 0.01 0.00 -0.29 0.10 -0.10 14 6 -0.02 0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 -0.02 15 1 -0.21 -0.02 -0.07 -0.04 0.01 0.00 0.29 0.10 0.10 16 1 -0.21 -0.02 -0.10 0.00 -0.02 0.01 0.28 0.05 0.16 19 20 21 A A A Frequencies -- 1047.8448 1092.2931 1092.6736 Red. masses -- 1.4826 1.2133 1.3315 Frc consts -- 0.9591 0.8529 0.9366 IR Inten -- 10.1485 111.4543 2.0031 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.07 0.00 -0.02 0.02 0.01 0.02 0.00 2 1 0.04 0.20 0.06 0.00 -0.06 0.00 0.00 0.08 0.04 3 6 -0.01 0.06 0.07 0.00 0.02 0.02 -0.01 0.02 0.00 4 1 -0.04 0.20 -0.06 0.00 0.06 0.00 0.00 0.08 -0.04 5 6 0.01 -0.10 0.04 -0.06 -0.02 -0.05 -0.06 -0.03 -0.04 6 1 0.39 -0.05 -0.28 0.25 0.04 0.15 0.32 0.03 0.10 7 1 -0.15 0.31 0.10 0.33 0.05 0.11 0.33 0.14 0.15 8 6 -0.01 -0.10 -0.04 -0.06 0.02 -0.05 0.06 -0.03 0.04 9 1 0.15 0.31 -0.10 0.33 -0.05 0.11 -0.32 0.14 -0.15 10 1 -0.39 -0.05 0.28 0.26 -0.04 0.15 -0.32 0.03 -0.09 11 6 -0.03 0.00 -0.01 -0.05 0.01 -0.02 0.09 -0.01 0.02 12 1 0.13 -0.02 0.08 0.31 -0.07 0.16 -0.26 0.09 -0.13 13 1 0.20 -0.04 0.05 0.37 -0.08 0.11 -0.34 0.01 -0.07 14 6 0.03 0.00 0.01 -0.04 -0.01 -0.02 -0.09 -0.01 -0.02 15 1 -0.20 -0.04 -0.05 0.36 0.08 0.11 0.35 0.01 0.07 16 1 -0.13 -0.02 -0.08 0.30 0.07 0.16 0.27 0.09 0.13 22 23 24 A A A Frequencies -- 1132.4207 1176.4479 1247.8514 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0593 1.0596 IR Inten -- 0.3245 3.2346 0.8773 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.06 0.07 -0.04 -0.01 -0.03 0.02 2 1 0.01 0.01 0.01 -0.20 0.60 0.13 -0.26 0.55 0.21 3 6 0.00 0.00 0.00 0.06 -0.07 -0.04 0.01 -0.03 -0.02 4 1 -0.01 0.01 -0.01 -0.20 -0.60 0.13 0.26 0.55 -0.21 5 6 -0.01 0.00 0.00 -0.03 0.04 0.02 0.05 0.00 -0.05 6 1 0.03 0.00 0.02 -0.04 0.06 0.14 0.03 -0.01 -0.08 7 1 0.07 0.04 0.04 -0.04 0.17 0.05 0.12 -0.20 -0.10 8 6 0.01 0.00 0.00 -0.03 -0.04 0.02 -0.05 0.00 0.05 9 1 -0.07 0.04 -0.04 -0.04 -0.17 0.05 -0.12 -0.20 0.10 10 1 -0.03 0.00 -0.02 -0.04 -0.06 0.14 -0.03 -0.01 0.08 11 6 -0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 12 1 0.14 -0.46 -0.12 0.05 -0.01 0.03 0.04 0.00 0.03 13 1 -0.03 0.44 -0.17 0.04 0.00 0.01 0.01 0.01 -0.01 14 6 0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 15 1 0.03 0.44 0.17 0.04 0.00 0.01 -0.01 0.01 0.01 16 1 -0.14 -0.46 0.12 0.05 0.01 0.03 -0.04 0.00 -0.03 25 26 27 A A A Frequencies -- 1298.0815 1306.1352 1324.1642 Red. masses -- 1.1636 1.0427 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1901 0.3238 23.8841 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 2 1 0.18 -0.30 -0.16 0.00 0.01 0.01 0.00 0.01 0.00 3 6 0.04 -0.04 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 4 1 0.18 0.30 -0.16 0.00 -0.01 0.01 0.00 0.01 0.00 5 6 -0.02 -0.01 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 6 1 -0.16 0.01 0.30 0.04 0.00 0.02 0.01 0.00 -0.02 7 1 -0.19 0.42 0.12 0.04 0.02 0.01 -0.01 -0.02 -0.01 8 6 -0.02 0.01 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 9 1 -0.19 -0.42 0.12 0.04 -0.02 0.01 0.01 -0.02 0.01 10 1 -0.16 -0.01 0.30 0.04 0.00 0.02 -0.01 0.00 0.02 11 6 -0.01 0.00 0.00 0.00 0.04 0.00 0.01 0.07 0.00 12 1 0.03 0.00 0.02 -0.08 0.43 0.23 0.07 -0.39 -0.28 13 1 0.02 0.01 0.00 0.11 0.44 -0.22 -0.15 -0.41 0.26 14 6 -0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 15 1 0.02 -0.01 0.00 0.11 -0.44 -0.22 0.15 -0.41 -0.26 16 1 0.03 0.00 0.02 -0.08 -0.43 0.23 -0.07 -0.39 0.28 28 29 30 A A A Frequencies -- 1328.2352 1388.7118 1443.9838 Red. masses -- 1.1035 2.1698 3.9007 Frc consts -- 1.1470 2.4655 4.7920 IR Inten -- 9.6734 15.5370 1.3763 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.03 0.07 0.12 -0.06 -0.05 0.21 0.04 2 1 -0.06 0.17 0.05 0.15 -0.18 -0.18 0.09 -0.03 0.01 3 6 -0.02 -0.03 0.03 0.07 -0.12 -0.06 -0.05 -0.21 0.04 4 1 0.06 0.17 -0.05 0.15 0.18 -0.18 0.09 0.03 0.01 5 6 0.03 -0.02 -0.03 -0.10 0.07 0.12 -0.03 -0.08 -0.06 6 1 -0.26 0.00 0.42 0.25 0.06 -0.41 0.24 -0.02 -0.05 7 1 -0.15 0.44 0.09 0.01 -0.32 -0.01 0.25 0.08 0.09 8 6 -0.03 -0.02 0.03 -0.10 -0.07 0.12 -0.03 0.08 -0.06 9 1 0.15 0.44 -0.09 0.01 0.32 -0.01 0.25 -0.08 0.09 10 1 0.26 0.00 -0.42 0.25 -0.06 -0.41 0.24 0.02 -0.05 11 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 0.07 0.26 0.03 12 1 0.00 0.00 -0.01 0.05 0.02 0.08 -0.14 -0.04 -0.31 13 1 0.00 -0.02 0.01 0.08 0.03 -0.02 -0.30 -0.05 0.12 14 6 0.00 0.00 0.00 -0.02 0.04 -0.01 0.07 -0.26 0.03 15 1 0.00 -0.02 -0.01 0.08 -0.03 -0.02 -0.30 0.05 0.12 16 1 0.00 0.00 0.01 0.05 -0.02 0.08 -0.14 0.04 -0.31 31 32 33 A A A Frequencies -- 1605.9081 1609.7334 2704.6734 Red. masses -- 8.9514 7.0484 1.0872 Frc consts -- 13.6014 10.7609 4.6858 IR Inten -- 1.6008 0.1671 0.7420 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.35 -0.12 -0.25 0.21 0.23 0.00 0.00 0.00 2 1 -0.01 -0.03 -0.07 0.08 -0.37 0.00 -0.02 -0.02 0.03 3 6 0.14 0.35 -0.12 0.25 0.21 -0.23 0.00 0.00 0.00 4 1 -0.01 0.03 -0.07 -0.08 -0.37 0.00 0.02 -0.02 -0.03 5 6 -0.12 0.15 0.13 0.20 -0.18 -0.20 0.00 -0.01 0.01 6 1 -0.05 0.09 0.04 -0.02 -0.16 0.09 -0.01 0.08 0.00 7 1 -0.11 -0.14 0.01 0.09 0.16 -0.09 0.05 0.05 -0.14 8 6 -0.12 -0.15 0.13 -0.20 -0.18 0.20 0.00 -0.01 -0.01 9 1 -0.11 0.14 0.01 -0.09 0.16 0.09 -0.05 0.05 0.14 10 1 -0.05 -0.09 0.04 0.02 -0.16 -0.09 0.01 0.08 0.00 11 6 -0.01 0.39 -0.01 -0.01 0.01 -0.01 -0.02 0.00 0.05 12 1 0.11 0.00 -0.18 0.06 -0.03 0.02 0.24 0.27 -0.33 13 1 -0.08 0.00 0.19 0.00 -0.02 0.02 0.06 -0.26 -0.39 14 6 -0.01 -0.39 -0.01 0.01 0.01 0.01 0.02 0.00 -0.05 15 1 -0.08 0.00 0.19 0.00 -0.02 -0.02 -0.06 -0.26 0.39 16 1 0.11 0.00 -0.18 -0.05 -0.03 -0.02 -0.24 0.27 0.33 34 35 36 A A A Frequencies -- 2708.7073 2711.7447 2735.7991 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7168 4.8808 IR Inten -- 26.4453 10.0132 86.9612 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 2 1 0.09 0.08 -0.11 0.11 0.10 -0.14 0.02 0.02 -0.02 3 6 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 4 1 0.09 -0.08 -0.11 -0.11 0.10 0.14 0.02 -0.02 -0.02 5 6 0.01 0.04 -0.04 0.01 0.04 -0.04 0.00 0.00 0.00 6 1 0.05 -0.36 0.01 0.05 -0.37 0.01 0.01 -0.06 0.00 7 1 -0.18 -0.16 0.53 -0.17 -0.16 0.49 -0.01 -0.01 0.03 8 6 0.01 -0.04 -0.04 -0.01 0.04 0.04 0.00 0.00 0.00 9 1 -0.18 0.16 0.53 0.17 -0.16 -0.49 -0.01 0.01 0.03 10 1 0.05 0.36 0.01 -0.05 -0.37 -0.01 0.01 0.06 0.00 11 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 -0.06 12 1 0.03 0.03 -0.04 0.06 0.07 -0.09 -0.24 -0.29 0.34 13 1 0.00 -0.02 -0.02 0.01 -0.07 -0.10 -0.06 0.27 0.39 14 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.06 15 1 0.00 0.02 -0.02 -0.01 -0.07 0.10 -0.06 -0.27 0.39 16 1 0.03 -0.03 -0.04 -0.06 0.07 0.09 -0.24 0.29 0.34 37 38 39 A A A Frequencies -- 2752.0778 2758.4346 2762.5915 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7204 4.7288 IR Inten -- 65.8858 90.7865 28.1750 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.03 0.01 0.01 -0.02 0.00 0.00 0.00 2 1 -0.37 -0.32 0.47 -0.16 -0.14 0.20 -0.02 -0.01 0.02 3 6 -0.03 0.03 0.03 0.01 -0.01 -0.02 0.00 0.00 0.00 4 1 0.37 -0.32 -0.47 -0.16 0.14 0.20 0.02 -0.01 -0.02 5 6 0.00 0.02 -0.01 0.00 0.02 0.00 0.01 -0.03 -0.02 6 1 0.02 -0.16 0.01 0.04 -0.28 0.03 -0.06 0.50 -0.05 7 1 -0.04 -0.03 0.11 0.02 0.04 -0.07 -0.10 -0.13 0.32 8 6 0.00 0.02 0.01 0.00 -0.02 0.00 -0.01 -0.03 0.02 9 1 0.04 -0.03 -0.11 0.02 -0.04 -0.07 0.10 -0.13 -0.32 10 1 -0.02 -0.16 -0.01 0.04 0.28 0.03 0.06 0.50 0.05 11 6 0.00 0.00 0.00 0.01 0.03 0.01 0.01 0.02 0.00 12 1 -0.01 -0.01 0.02 -0.19 -0.20 0.28 -0.11 -0.12 0.16 13 1 0.01 -0.02 -0.04 0.07 -0.21 -0.36 0.04 -0.13 -0.21 14 6 0.00 0.00 0.00 0.01 -0.03 0.01 -0.01 0.02 0.00 15 1 -0.01 -0.02 0.04 0.07 0.21 -0.36 -0.04 -0.13 0.21 16 1 0.01 -0.01 -0.02 -0.19 0.20 0.28 0.11 -0.12 -0.16 40 41 42 A A A Frequencies -- 2763.7499 2771.6706 2774.1354 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8180 4.7522 4.7722 IR Inten -- 118.0679 24.7701 140.9030 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 -0.34 -0.29 0.42 0.04 0.03 -0.04 -0.04 -0.03 0.05 3 6 0.03 -0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 4 1 -0.34 0.29 0.42 0.04 -0.03 -0.04 0.04 -0.03 -0.05 5 6 0.01 0.00 -0.02 0.01 -0.03 -0.02 0.01 -0.01 -0.01 6 1 -0.01 0.10 -0.01 -0.06 0.51 -0.05 -0.03 0.26 -0.03 7 1 -0.07 -0.07 0.20 -0.09 -0.12 0.29 -0.06 -0.07 0.19 8 6 0.01 0.00 -0.02 0.01 0.03 -0.02 -0.01 -0.01 0.01 9 1 -0.07 0.07 0.20 -0.09 0.12 0.29 0.06 -0.07 -0.19 10 1 -0.01 -0.10 -0.01 -0.06 -0.51 -0.05 0.03 0.26 0.03 11 6 0.00 -0.01 -0.01 0.01 0.02 0.00 -0.01 -0.04 0.00 12 1 0.07 0.07 -0.11 -0.12 -0.13 0.18 0.21 0.22 -0.31 13 1 -0.03 0.10 0.16 0.04 -0.12 -0.20 -0.07 0.22 0.37 14 6 0.00 0.01 -0.01 0.01 -0.02 0.00 0.01 -0.04 0.00 15 1 -0.03 -0.10 0.16 0.04 0.12 -0.20 0.07 0.22 -0.37 16 1 0.07 -0.07 -0.11 -0.12 0.13 0.18 -0.21 0.22 0.31 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.24735 466.80047 734.93222 X 0.99964 -0.00001 -0.02685 Y 0.00001 1.00000 0.00000 Z 0.02685 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11785 Rotational constants (GHZ): 4.39915 3.86619 2.45566 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.3 (Joules/Mol) 81.09352 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.71 288.52 391.80 510.87 585.39 (Kelvin) 672.55 852.36 952.48 1025.77 1146.40 1241.90 1291.97 1329.73 1333.79 1373.59 1400.70 1490.02 1507.61 1571.56 1572.11 1629.30 1692.64 1795.38 1867.65 1879.23 1905.17 1911.03 1998.04 2077.57 2310.54 2316.04 3891.42 3897.22 3901.59 3936.20 3959.62 3968.77 3974.75 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= 0.249453 Sum of electronic and thermal Free Energies= 0.212626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 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 0.129066D-45 -45.889187 -105.663758 Total V=0 0.357033D+14 13.552709 31.206265 Vib (Bot) 0.328819D-58 -58.483043 -134.662183 Vib (Bot) 1 0.139976D+01 0.146053 0.336299 Vib (Bot) 2 0.994144D+00 -0.002551 -0.005873 Vib (Bot) 3 0.708851D+00 -0.149445 -0.344110 Vib (Bot) 4 0.517895D+00 -0.285758 -0.657983 Vib (Bot) 5 0.435855D+00 -0.360658 -0.830446 Vib (Bot) 6 0.361616D+00 -0.441752 -1.017171 Vib (Bot) 7 0.254013D+00 -0.595143 -1.370368 Vib (V=0) 0.909605D+01 0.958853 2.207840 Vib (V=0) 1 0.198638D+01 0.298062 0.686313 Vib (V=0) 2 0.161280D+01 0.207580 0.477972 Vib (V=0) 3 0.136745D+01 0.135912 0.312948 Vib (V=0) 4 0.121987D+01 0.086314 0.198746 Vib (V=0) 5 0.116330D+01 0.065692 0.151262 Vib (V=0) 6 0.111706D+01 0.048078 0.110703 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 0.134295D+06 5.128059 11.807791 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000265 -0.000000305 -0.000000229 2 1 0.000000048 -0.000000001 0.000000024 3 6 0.000000073 0.000000307 -0.000000255 4 1 0.000000007 0.000000003 0.000000008 5 6 -0.000000118 0.000000128 0.000000214 6 1 0.000000067 0.000000088 0.000000038 7 1 -0.000000126 0.000000070 0.000000077 8 6 -0.000000258 -0.000000085 -0.000000061 9 1 0.000000008 -0.000000024 0.000000156 10 1 -0.000000028 -0.000000078 0.000000076 11 6 0.000000444 -0.000000558 0.000000078 12 1 -0.000000146 -0.000000044 0.000000012 13 1 -0.000000053 -0.000000086 -0.000000067 14 6 0.000000030 0.000000550 0.000000041 15 1 -0.000000184 0.000000022 -0.000000143 16 1 -0.000000029 0.000000013 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000558 RMS 0.000000179 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000634 RMS 0.000000105 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.10197 0.00172 0.00750 0.00994 0.01027 Eigenvalues --- 0.01718 0.01915 0.02329 0.02699 0.02798 Eigenvalues --- 0.03030 0.03066 0.03218 0.04148 0.04157 Eigenvalues --- 0.04301 0.04757 0.04799 0.05106 0.06053 Eigenvalues --- 0.06091 0.06242 0.07165 0.08993 0.10733 Eigenvalues --- 0.11016 0.12590 0.13264 0.25790 0.25891 Eigenvalues --- 0.25936 0.26063 0.26621 0.27253 0.27335 Eigenvalues --- 0.27569 0.27905 0.28108 0.40488 0.56161 Eigenvalues --- 0.56703 0.64385 Eigenvectors required to have negative eigenvalues: R8 R11 R14 R2 D43 1 0.59266 0.59265 -0.16021 0.15735 0.15619 D39 D9 D11 R3 R5 1 -0.15619 -0.13973 0.13973 -0.13639 -0.13639 Angle between quadratic step and forces= 73.58 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000310 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 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R2 2.66661 0.00000 0.00000 0.00000 0.00000 2.66661 R3 2.60738 0.00000 0.00000 0.00000 0.00000 2.60738 R4 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R5 2.60738 0.00000 0.00000 0.00000 0.00000 2.60738 R6 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R7 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R8 3.99625 0.00000 0.00000 0.00001 0.00001 3.99626 R9 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R10 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R11 3.99627 0.00000 0.00000 -0.00001 -0.00001 3.99626 R12 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R13 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R14 2.61114 0.00000 0.00000 0.00000 0.00000 2.61114 R15 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R16 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 A1 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A2 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A3 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A4 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A5 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A6 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A7 2.11113 0.00000 0.00000 0.00000 0.00000 2.11113 A8 2.12520 0.00000 0.00000 0.00000 0.00000 2.12521 A9 1.74401 0.00000 0.00000 0.00000 0.00000 1.74401 A10 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A11 1.78134 0.00000 0.00000 0.00000 0.00000 1.78134 A12 1.52538 0.00000 0.00000 -0.00001 -0.00001 1.52537 A13 2.12521 0.00000 0.00000 0.00000 0.00000 2.12521 A14 2.11113 0.00000 0.00000 0.00000 0.00000 2.11113 A15 1.74401 0.00000 0.00000 0.00000 0.00000 1.74401 A16 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A17 1.52537 0.00000 0.00000 0.00000 0.00000 1.52537 A18 1.78134 0.00000 0.00000 0.00000 0.00000 1.78134 A19 1.56400 0.00000 0.00000 0.00000 0.00000 1.56401 A20 1.57208 0.00000 0.00000 0.00000 0.00000 1.57209 A21 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A22 1.99325 0.00000 0.00000 0.00000 0.00000 1.99325 A23 2.11013 0.00000 0.00000 0.00000 0.00000 2.11013 A24 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A25 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A26 1.57209 0.00000 0.00000 0.00000 0.00000 1.57209 A27 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A28 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A29 2.11013 0.00000 0.00000 0.00000 0.00000 2.11013 A30 1.99325 0.00000 0.00000 0.00000 0.00000 1.99325 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.96261 0.00000 0.00000 0.00000 0.00000 -2.96261 D3 2.96261 0.00000 0.00000 0.00000 0.00000 2.96261 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.01219 0.00000 0.00000 0.00000 0.00000 -0.01219 D6 -2.73953 0.00000 0.00000 0.00000 0.00000 -2.73953 D7 1.91871 0.00000 0.00000 0.00001 0.00001 1.91871 D8 -2.97160 0.00000 0.00000 0.00000 0.00000 -2.97159 D9 0.58425 0.00000 0.00000 0.00000 0.00000 0.58425 D10 -1.04069 0.00000 0.00000 0.00000 0.00000 -1.04069 D11 -0.58425 0.00000 0.00000 0.00000 0.00000 -0.58425 D12 2.97159 0.00000 0.00000 0.00000 0.00000 2.97159 D13 1.04069 0.00000 0.00000 0.00000 0.00000 1.04069 D14 2.73953 0.00000 0.00000 0.00000 0.00000 2.73953 D15 0.01219 0.00000 0.00000 0.00000 0.00000 0.01219 D16 -1.91872 0.00000 0.00000 0.00000 0.00000 -1.91871 D17 0.90883 0.00000 0.00000 0.00000 0.00000 0.90882 D18 -1.23549 0.00000 0.00000 0.00000 0.00000 -1.23549 D19 3.05445 0.00000 0.00000 0.00000 0.00000 3.05445 D20 3.08786 0.00000 0.00000 0.00000 0.00000 3.08785 D21 0.94354 0.00000 0.00000 0.00000 0.00000 0.94354 D22 -1.04970 0.00000 0.00000 0.00000 0.00000 -1.04971 D23 -1.21708 0.00000 0.00000 0.00000 0.00000 -1.21709 D24 2.92179 0.00000 0.00000 -0.00001 -0.00001 2.92179 D25 0.92854 0.00000 0.00000 -0.00001 -0.00001 0.92854 D26 -3.05444 0.00000 0.00000 0.00000 0.00000 -3.05445 D27 1.23549 0.00000 0.00000 0.00000 0.00000 1.23549 D28 -0.90882 0.00000 0.00000 0.00000 0.00000 -0.90882 D29 -0.92854 0.00000 0.00000 0.00000 0.00000 -0.92854 D30 -2.92178 0.00000 0.00000 0.00000 0.00000 -2.92179 D31 1.21709 0.00000 0.00000 0.00000 0.00000 1.21709 D32 1.04971 0.00000 0.00000 0.00000 0.00000 1.04971 D33 -0.94354 0.00000 0.00000 0.00000 0.00000 -0.94354 D34 -3.08785 0.00000 0.00000 0.00000 0.00000 -3.08785 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.78847 0.00000 0.00000 0.00000 0.00000 1.78847 D37 -1.78043 0.00000 0.00000 0.00001 0.00001 -1.78043 D38 1.78042 0.00000 0.00000 0.00001 0.00001 1.78043 D39 -2.71429 0.00000 0.00000 0.00000 0.00000 -2.71429 D40 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D41 -1.78847 0.00000 0.00000 0.00000 0.00000 -1.78847 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 2.71429 0.00000 0.00000 0.00000 0.00000 2.71429 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000011 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-4.316352D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4111 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3798 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0897 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3798 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0819 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0856 -DE/DX = 0.0 ! ! R8 R(5,14) 2.1147 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0856 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R11 R(8,11) 2.1147 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3418 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.141 -DE/DX = 0.0 ! ! A3 A(3,1,5) 120.7131 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.3418 -DE/DX = 0.0 ! ! A5 A(1,3,8) 120.7131 -DE/DX = 0.0 ! ! A6 A(4,3,8) 120.141 -DE/DX = 0.0 ! ! A7 A(1,5,6) 120.9586 -DE/DX = 0.0 ! ! A8 A(1,5,7) 121.7652 -DE/DX = 0.0 ! ! A9 A(1,5,14) 99.9245 -DE/DX = 0.0 ! ! A10 A(6,5,7) 113.3664 -DE/DX = 0.0 ! ! A11 A(6,5,14) 102.0633 -DE/DX = 0.0 ! ! A12 A(7,5,14) 87.3977 -DE/DX = 0.0 ! ! A13 A(3,8,9) 121.7654 -DE/DX = 0.0 ! ! A14 A(3,8,10) 120.9586 -DE/DX = 0.0 ! ! A15 A(3,8,11) 99.9243 -DE/DX = 0.0 ! ! A16 A(9,8,10) 113.3665 -DE/DX = 0.0 ! ! A17 A(9,8,11) 87.3971 -DE/DX = 0.0 ! ! A18 A(10,8,11) 102.0635 -DE/DX = 0.0 ! ! A19 A(8,11,12) 89.6109 -DE/DX = 0.0 ! ! A20 A(8,11,13) 90.0737 -DE/DX = 0.0 ! ! A21 A(8,11,14) 109.8874 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.2047 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.9016 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.65 -DE/DX = 0.0 ! ! A25 A(5,14,11) 109.8875 -DE/DX = 0.0 ! ! A26 A(5,14,15) 90.0739 -DE/DX = 0.0 ! ! A27 A(5,14,16) 89.6111 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.65 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.9015 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.2046 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0001 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) -169.7451 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 169.7453 -DE/DX = 0.0 ! ! D4 D(5,1,3,8) 0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -0.6986 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) -156.9634 -DE/DX = 0.0 ! ! D7 D(2,1,5,14) 109.934 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) -170.2599 -DE/DX = 0.0 ! ! D9 D(3,1,5,7) 33.4753 -DE/DX = 0.0 ! ! D10 D(3,1,5,14) -59.6273 -DE/DX = 0.0 ! ! D11 D(1,3,8,9) -33.475 -DE/DX = 0.0 ! ! D12 D(1,3,8,10) 170.2596 -DE/DX = 0.0 ! ! D13 D(1,3,8,11) 59.6269 -DE/DX = 0.0 ! ! D14 D(4,3,8,9) 156.9636 -DE/DX = 0.0 ! ! D15 D(4,3,8,10) 0.6983 -DE/DX = 0.0 ! ! D16 D(4,3,8,11) -109.9345 -DE/DX = 0.0 ! ! D17 D(1,5,14,11) 52.0718 -DE/DX = 0.0 ! ! D18 D(1,5,14,15) -70.7883 -DE/DX = 0.0 ! ! D19 D(1,5,14,16) 175.0071 -DE/DX = 0.0 ! ! D20 D(6,5,14,11) 176.9211 -DE/DX = 0.0 ! ! D21 D(6,5,14,15) 54.061 -DE/DX = 0.0 ! ! D22 D(6,5,14,16) -60.1437 -DE/DX = 0.0 ! ! D23 D(7,5,14,11) -69.7336 -DE/DX = 0.0 ! ! D24 D(7,5,14,15) 167.4063 -DE/DX = 0.0 ! ! D25 D(7,5,14,16) 53.2016 -DE/DX = 0.0 ! ! D26 D(3,8,11,12) -175.0067 -DE/DX = 0.0 ! ! D27 D(3,8,11,13) 70.7886 -DE/DX = 0.0 ! ! D28 D(3,8,11,14) -52.0715 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) -53.2012 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) -167.4059 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) 69.734 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) 60.144 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) -54.0607 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) -176.9208 -DE/DX = 0.0 ! ! D35 D(8,11,14,5) -0.0002 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) 102.4716 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) -102.0114 -DE/DX = 0.0 ! ! D38 D(12,11,14,5) 102.0107 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -155.5176 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -0.0005 -DE/DX = 0.0 ! ! D41 D(13,11,14,5) -102.4716 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.0002 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 155.5172 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-135|Freq|RPM6|ZDO|C6H10|TTY115|23-Oct-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,1.2565200789,0.7121227069,-0.2850832269|H,1.839 9242728,1.2326203089,-1.0440964297|C,1.2638232179,-0.6989653569,-0.285 4034516|H,1.8525836128,-1.2130515248,-1.044650544|C,0.3723832776,1.412 0763931,0.5099772564|H,0.2531518724,2.4819119329,0.4013964824|H,0.0588 916475,1.04023142,1.4804879889|C,0.3869804184,-1.4083943863,0.50933547 44|H,0.0696519058,-1.0402560829,1.4800117785|H,0.2788259943,-2.4793564 491,0.4002645768|C,-1.4529101093,-0.6983480693,-0.2540411575|H,-1.9774 706215,-1.257327618,0.5106983351|H,-1.2864989546,-1.2495601298,-1.1716 885792|C,-1.46005406,0.6833902077,-0.2537267109|H,-1.299356152,1.23671 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 23 14:43:43 2017.