Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 15956. 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 10-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experi ment\Tutorial Exercises\Ts_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=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 -1.4689 0.73218 0.25295 H -1.2317 1.29631 1.14639 H -1.9087 1.32258 -0.54032 C -1.51742 -0.6251 0.25408 H -2.00684 -1.18243 -0.53478 H -1.32496 -1.2018 1.15051 C 1.22278 -0.76632 0.29144 H 1.77353 -1.28603 1.07547 C 1.28172 0.6704 0.29324 H 1.87468 1.14103 1.07764 C 0.47838 1.41134 -0.51312 H 0.07279 1.03685 -1.44707 C 0.36067 -1.43623 -0.51719 H -0.00605 -1.02757 -1.45304 H 0.20542 -2.50329 -0.42627 H 0.40844 2.48664 -0.417 Add virtual bond connecting atoms C11 and C1 Dist= 4.16D+00. Add virtual bond connecting atoms H12 and C1 Dist= 4.37D+00. Add virtual bond connecting atoms H12 and H3 Dist= 4.15D+00. Add virtual bond connecting atoms C13 and C4 Dist= 4.13D+00. Add virtual bond connecting atoms H14 and C4 Dist= 4.38D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0829 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0822 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3581 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.2 calculate D2E/DX2 analytically ! ! R5 R(1,12) 2.3151 calculate D2E/DX2 analytically ! ! R6 R(3,12) 2.1978 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0828 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.0831 calculate D2E/DX2 analytically ! ! R9 R(4,13) 2.1863 calculate D2E/DX2 analytically ! ! R10 R(4,14) 2.3153 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.09 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.4379 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.3586 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0901 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.3582 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0849 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.0819 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.085 calculate D2E/DX2 analytically ! ! R19 R(13,15) 1.0821 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.1767 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.8524 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 86.1349 calculate D2E/DX2 analytically ! ! A4 A(2,1,12) 113.0421 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 122.0915 calculate D2E/DX2 analytically ! ! A6 A(3,1,11) 86.3334 calculate D2E/DX2 analytically ! ! A7 A(4,1,11) 109.9026 calculate D2E/DX2 analytically ! ! A8 A(4,1,12) 98.9701 calculate D2E/DX2 analytically ! ! A9 A(1,4,5) 122.0003 calculate D2E/DX2 analytically ! ! A10 A(1,4,6) 121.7648 calculate D2E/DX2 analytically ! ! A11 A(1,4,13) 109.8637 calculate D2E/DX2 analytically ! ! A12 A(1,4,14) 98.6146 calculate D2E/DX2 analytically ! ! A13 A(5,4,6) 114.1553 calculate D2E/DX2 analytically ! ! A14 A(5,4,13) 86.5777 calculate D2E/DX2 analytically ! ! A15 A(5,4,14) 70.6343 calculate D2E/DX2 analytically ! ! A16 A(6,4,13) 86.6633 calculate D2E/DX2 analytically ! ! A17 A(6,4,14) 113.6837 calculate D2E/DX2 analytically ! ! A18 A(8,7,9) 117.0506 calculate D2E/DX2 analytically ! ! A19 A(8,7,13) 120.9055 calculate D2E/DX2 analytically ! ! A20 A(9,7,13) 121.2931 calculate D2E/DX2 analytically ! ! A21 A(7,9,10) 117.0362 calculate D2E/DX2 analytically ! ! A22 A(7,9,11) 121.339 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 120.8923 calculate D2E/DX2 analytically ! ! A24 A(1,11,9) 98.5338 calculate D2E/DX2 analytically ! ! A25 A(1,11,16) 102.6316 calculate D2E/DX2 analytically ! ! A26 A(9,11,12) 122.9515 calculate D2E/DX2 analytically ! ! A27 A(9,11,16) 121.8526 calculate D2E/DX2 analytically ! ! A28 A(12,11,16) 113.2915 calculate D2E/DX2 analytically ! ! A29 A(3,12,11) 86.3883 calculate D2E/DX2 analytically ! ! A30 A(4,13,7) 98.7536 calculate D2E/DX2 analytically ! ! A31 A(4,13,15) 102.2955 calculate D2E/DX2 analytically ! ! A32 A(7,13,14) 122.8268 calculate D2E/DX2 analytically ! ! A33 A(7,13,15) 121.8194 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 113.2887 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 162.9105 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.2697 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,13) -98.4098 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,14) -124.5956 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) -0.5715 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) -163.2123 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,13) 98.1082 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,14) 71.9225 calculate D2E/DX2 analytically ! ! D9 D(11,1,4,5) -99.0105 calculate D2E/DX2 analytically ! ! D10 D(11,1,4,6) 98.3487 calculate D2E/DX2 analytically ! ! D11 D(11,1,4,13) -0.3308 calculate D2E/DX2 analytically ! ! D12 D(11,1,4,14) -26.5166 calculate D2E/DX2 analytically ! ! D13 D(12,1,4,5) -72.7167 calculate D2E/DX2 analytically ! ! D14 D(12,1,4,6) 124.6425 calculate D2E/DX2 analytically ! ! D15 D(12,1,4,13) 25.963 calculate D2E/DX2 analytically ! ! D16 D(12,1,4,14) -0.2227 calculate D2E/DX2 analytically ! ! D17 D(2,1,11,9) 70.7563 calculate D2E/DX2 analytically ! ! D18 D(2,1,11,16) -54.73 calculate D2E/DX2 analytically ! ! D19 D(3,1,11,9) -174.683 calculate D2E/DX2 analytically ! ! D20 D(3,1,11,16) 59.8307 calculate D2E/DX2 analytically ! ! D21 D(4,1,11,9) -51.7963 calculate D2E/DX2 analytically ! ! D22 D(4,1,11,16) -177.2827 calculate D2E/DX2 analytically ! ! D23 D(11,3,12,1) 52.419 calculate D2E/DX2 analytically ! ! D24 D(1,4,13,7) 52.4403 calculate D2E/DX2 analytically ! ! D25 D(1,4,13,15) 177.8586 calculate D2E/DX2 analytically ! ! D26 D(5,4,13,7) 175.3181 calculate D2E/DX2 analytically ! ! D27 D(5,4,13,15) -59.2636 calculate D2E/DX2 analytically ! ! D28 D(6,4,13,7) -70.2177 calculate D2E/DX2 analytically ! ! D29 D(6,4,13,15) 55.2006 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,10) 0.1056 calculate D2E/DX2 analytically ! ! D31 D(8,7,9,11) -170.1711 calculate D2E/DX2 analytically ! ! D32 D(13,7,9,10) 170.2643 calculate D2E/DX2 analytically ! ! D33 D(13,7,9,11) -0.0125 calculate D2E/DX2 analytically ! ! D34 D(8,7,13,4) 109.2094 calculate D2E/DX2 analytically ! ! D35 D(8,7,13,14) -163.7788 calculate D2E/DX2 analytically ! ! D36 D(8,7,13,15) -1.2238 calculate D2E/DX2 analytically ! ! D37 D(9,7,13,4) -60.5716 calculate D2E/DX2 analytically ! ! D38 D(9,7,13,14) 26.4403 calculate D2E/DX2 analytically ! ! D39 D(9,7,13,15) -171.0048 calculate D2E/DX2 analytically ! ! D40 D(7,9,11,1) 60.0665 calculate D2E/DX2 analytically ! ! D41 D(7,9,11,12) -25.996 calculate D2E/DX2 analytically ! ! D42 D(7,9,11,16) 170.7718 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,1) -109.8372 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,12) 164.1002 calculate D2E/DX2 analytically ! ! D45 D(10,9,11,16) 0.868 calculate D2E/DX2 analytically ! ! D46 D(9,11,12,3) 118.0277 calculate D2E/DX2 analytically ! ! D47 D(16,11,12,3) -77.4457 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 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 -1.468899 0.732179 0.252950 2 1 0 -1.231698 1.296310 1.146391 3 1 0 -1.908697 1.322575 -0.540315 4 6 0 -1.517416 -0.625096 0.254082 5 1 0 -2.006835 -1.182425 -0.534778 6 1 0 -1.324964 -1.201795 1.150508 7 6 0 1.222777 -0.766319 0.291442 8 1 0 1.773525 -1.286025 1.075469 9 6 0 1.281720 0.670403 0.293244 10 1 0 1.874676 1.141028 1.077639 11 6 0 0.478376 1.411341 -0.513119 12 1 0 0.072792 1.036853 -1.447067 13 6 0 0.360674 -1.436226 -0.517189 14 1 0 -0.006049 -1.027567 -1.453044 15 1 0 0.205420 -2.503288 -0.426271 16 1 0 0.408435 2.486642 -0.417001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082933 0.000000 3 H 1.082247 1.817689 0.000000 4 C 1.358142 2.137674 2.139530 0.000000 5 H 2.139065 3.093751 2.506928 1.082796 0.000000 6 H 2.136956 2.499849 3.093876 1.083143 1.818107 7 C 3.080925 3.318105 3.855052 2.744084 3.359491 8 H 3.906789 3.962934 4.793152 3.455690 4.110322 9 C 2.751608 2.727066 3.361385 3.084642 3.864348 10 H 3.467962 3.111012 4.118816 3.911998 4.802546 11 C 2.200001 2.385699 2.388878 2.952771 3.592265 12 H 2.315102 2.914625 2.197757 2.860899 3.175266 13 C 2.939801 3.573500 3.572333 2.186324 2.381139 14 H 2.854304 3.695901 3.158530 2.315274 2.206884 15 H 3.705797 4.356090 4.372611 2.637925 2.578861 16 H 2.655439 2.559516 2.596028 3.720506 4.394252 6 7 8 9 10 6 H 0.000000 7 C 2.723714 0.000000 8 H 3.100542 1.090007 0.000000 9 C 3.321871 1.437932 2.163645 0.000000 10 H 3.966337 2.163574 2.429161 1.090119 0.000000 11 C 3.584434 2.437961 3.387744 1.358150 2.133831 12 H 3.703061 2.756140 3.827720 2.150459 3.103511 13 C 2.382760 1.358632 2.134307 2.437830 3.387907 14 H 2.923760 2.149766 3.102751 2.755172 3.826785 15 H 2.553858 2.137098 2.489158 3.427599 4.281261 16 H 4.366500 3.427360 4.280649 2.136773 2.488873 11 12 13 14 15 11 C 0.000000 12 H 1.084896 0.000000 13 C 2.850001 2.657756 0.000000 14 H 2.658270 2.065934 1.085040 0.000000 15 H 3.925095 3.686762 1.082123 1.810175 0.000000 16 H 1.081851 1.809856 3.924438 3.687119 4.994067 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 -1.468897 -0.732182 -0.252950 2 1 0 -1.231695 -1.296313 -1.146391 3 1 0 -1.908694 -1.322579 0.540315 4 6 0 -1.517417 0.625093 -0.254082 5 1 0 -2.006838 1.182421 0.534778 6 1 0 -1.324967 1.201792 -1.150508 7 6 0 1.222775 0.766322 -0.291442 8 1 0 1.773522 1.286029 -1.075469 9 6 0 1.281722 -0.670400 -0.293244 10 1 0 1.874679 -1.141024 -1.077639 11 6 0 0.478379 -1.411340 0.513119 12 1 0 0.072794 -1.036853 1.447067 13 6 0 0.360671 1.436227 0.517189 14 1 0 -0.006051 1.027567 1.453044 15 1 0 0.205415 2.503288 0.426271 16 1 0 0.408441 -2.486641 0.417001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3468547 3.7848514 2.4102419 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.775813675552 -1.383623865162 -0.478006595042 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 -2.327566414034 -2.449675977240 -2.166365400934 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -3.606909007644 -2.499312433980 1.021047005761 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -2.867503131614 1.181253971193 -0.480145765025 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -3.792373310785 2.234451123018 1.010583592163 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 -2.503823942939 2.271057938221 -2.174145403423 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 C7 Shell 7 SP 6 bf 13 - 16 2.310710605569 1.448138097454 -0.550745933349 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 H8 Shell 8 S 6 bf 17 - 17 3.351471344456 2.430242384794 -2.032342244137 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 18 - 21 2.422102674861 -1.266872767861 -0.554151219841 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 22 - 22 3.542629070070 -2.156222676864 -2.036442949846 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 0.904005588660 -2.667045991690 0.969654013851 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 0.137561356014 -1.959367909011 2.734559956207 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 C13 Shell 13 SP 6 bf 28 - 31 0.681569266704 2.714075296561 0.977345199212 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 H14 Shell 14 S 6 bf 32 - 32 -0.011435079837 1.941820188170 2.745854849304 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 0.388177312628 4.730529601282 0.805535078662 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 0.771840700315 -4.699070681358 0.788017317410 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7119404411 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109200735007 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.61D-03 Max=3.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.59D-04 Max=5.01D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.14D-05 Max=7.40D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.35D-05 Max=1.25D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.51D-06 Max=2.27D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.08D-07 Max=4.15D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 43 RMS=8.27D-08 Max=9.27D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 5 RMS=1.65D-08 Max=1.46D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.39D-09 Max=1.06D-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 -- -1.05907 -0.95732 -0.93287 -0.80526 -0.75244 Alpha occ. eigenvalues -- -0.65991 -0.62069 -0.58882 -0.53613 -0.51489 Alpha occ. eigenvalues -- -0.50699 -0.46091 -0.45602 -0.43939 -0.42891 Alpha occ. eigenvalues -- -0.33446 -0.33245 Alpha virt. eigenvalues -- 0.01650 0.03729 0.09319 0.17749 0.19506 Alpha virt. eigenvalues -- 0.20995 0.21497 0.21688 0.21978 0.22211 Alpha virt. eigenvalues -- 0.22878 0.23624 0.23697 0.23888 0.24622 Alpha virt. eigenvalues -- 0.24625 0.24909 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05907 -0.95732 -0.93287 -0.80526 -0.75244 1 1 C 1S 0.27621 0.51028 -0.11305 -0.11958 -0.40859 2 1PX 0.04174 -0.04215 -0.03079 0.04971 0.01398 3 1PY 0.06718 0.15151 0.07335 -0.07640 0.28823 4 1PZ 0.01234 -0.00277 -0.00901 0.05765 -0.00187 5 2 H 1S 0.11915 0.19256 -0.07939 -0.05249 -0.27489 6 3 H 1S 0.11400 0.20599 -0.07642 -0.01072 -0.29288 7 4 C 1S 0.27731 0.51331 0.09676 -0.11710 0.40867 8 1PX 0.04677 -0.03104 0.02727 0.04431 -0.03659 9 1PY -0.06326 -0.15201 0.08075 0.08166 0.28599 10 1PZ 0.01259 -0.00246 0.00957 0.05811 0.00030 11 5 H 1S 0.11441 0.20822 0.06978 -0.00922 0.29251 12 6 H 1S 0.11970 0.19485 0.07298 -0.05138 0.27488 13 7 C 1S 0.41816 -0.29154 0.30272 -0.27920 -0.17500 14 1PX -0.08640 -0.01459 -0.09160 -0.15622 -0.01379 15 1PY -0.06241 0.06087 0.20282 0.19715 -0.11258 16 1PZ 0.06331 -0.01545 0.07029 0.18310 -0.00803 17 8 H 1S 0.13862 -0.11788 0.13784 -0.19343 -0.11208 18 9 C 1S 0.41736 -0.30015 -0.29608 -0.27797 0.17610 19 1PX -0.09070 -0.00709 0.07519 -0.13976 0.02417 20 1PY 0.05556 -0.05573 0.21123 -0.21061 -0.11133 21 1PZ 0.06323 -0.01756 -0.06952 0.18258 0.00547 22 10 H 1S 0.13827 -0.12175 -0.13497 -0.19276 0.11398 23 11 C 1S 0.35083 -0.11335 -0.46958 0.36226 0.03036 24 1PX 0.03630 -0.10824 -0.05714 -0.06604 0.15459 25 1PY 0.10155 -0.04678 0.00115 -0.08908 0.03109 26 1PZ -0.06082 0.04223 0.06499 0.12210 -0.06147 27 12 H 1S 0.16329 -0.01237 -0.17189 0.23449 -0.04948 28 13 C 1S 0.35304 -0.09895 0.47160 0.36141 -0.03186 29 1PX 0.04421 -0.11129 0.06003 -0.07304 -0.15702 30 1PY -0.09793 0.03767 0.00582 0.08321 0.02012 31 1PZ -0.06136 0.03990 -0.06574 0.12317 0.05911 32 14 H 1S 0.16408 -0.00749 0.17154 0.23441 0.04611 33 15 H 1S 0.12185 -0.02007 0.22202 0.21493 0.01334 34 16 H 1S 0.12077 -0.02691 -0.22145 0.21523 -0.01272 6 7 8 9 10 O O O O O Eigenvalues -- -0.65991 -0.62069 -0.58882 -0.53613 -0.51489 1 1 C 1S -0.14539 0.01706 -0.00437 -0.02428 0.01183 2 1PX 0.02071 -0.00112 -0.18878 0.13175 0.07081 3 1PY 0.09966 -0.07804 -0.05055 -0.20491 0.56295 4 1PZ 0.04034 -0.13559 0.43423 -0.21115 -0.04674 5 2 H 1S -0.12200 0.11518 -0.24423 0.20129 -0.17312 6 3 H 1S -0.07925 -0.02630 0.28125 -0.06181 -0.26208 7 4 C 1S 0.14569 0.01296 -0.00372 -0.02368 0.01320 8 1PX -0.02792 -0.00586 -0.19298 0.11612 0.11236 9 1PY 0.09788 0.07493 0.03810 0.21380 -0.55618 10 1PZ -0.04563 -0.13503 0.43386 -0.21096 -0.04150 11 5 H 1S 0.07725 -0.02849 0.28182 -0.06136 -0.25957 12 6 H 1S 0.12497 0.11217 -0.24384 0.20116 -0.17520 13 7 C 1S 0.27845 -0.00451 0.02543 -0.01754 -0.01259 14 1PX 0.06347 0.11173 0.19819 0.17405 0.13445 15 1PY 0.16181 0.30878 -0.02947 -0.27576 0.01868 16 1PZ -0.12151 -0.22852 -0.14341 -0.18472 -0.05101 17 8 H 1S 0.25637 0.23805 0.14154 0.05925 0.07900 18 9 C 1S -0.27842 -0.00266 0.02354 -0.01623 -0.01805 19 1PX -0.07687 0.13729 0.19396 0.15072 0.14840 20 1PY 0.15334 -0.29887 0.04701 0.28910 -0.00779 21 1PZ 0.11981 -0.23045 -0.14193 -0.18390 -0.06983 22 10 H 1S -0.25481 0.23996 0.13936 0.06010 0.09114 23 11 C 1S 0.24334 0.06048 -0.00731 -0.00422 0.03175 24 1PX -0.15229 0.04015 -0.07931 -0.25407 -0.01388 25 1PY -0.12886 -0.34866 -0.10547 -0.05730 -0.08324 26 1PZ 0.25059 -0.15579 0.14960 0.28993 0.15721 27 12 H 1S 0.24244 -0.15304 0.10166 0.23246 0.10004 28 13 C 1S -0.24250 0.06276 -0.00908 -0.00404 0.03605 29 1PX 0.16102 0.01084 -0.08706 -0.25725 -0.01164 30 1PY -0.11240 0.35288 0.09786 0.03840 0.03756 31 1PZ -0.25371 -0.15262 0.14882 0.28986 0.16722 32 14 H 1S -0.24417 -0.15135 0.09994 0.23119 0.11683 33 15 H 1S -0.19122 0.26463 0.06183 0.04170 0.03109 34 16 H 1S 0.19364 0.26249 0.06275 0.03953 0.06216 11 12 13 14 15 O O O O O Eigenvalues -- -0.50699 -0.46091 -0.45602 -0.43939 -0.42891 1 1 C 1S 0.01612 0.00462 0.01937 0.00633 -0.00375 2 1PX 0.00751 0.08857 -0.30278 -0.14752 0.16974 3 1PY 0.02427 -0.00411 -0.06545 0.06320 0.00908 4 1PZ 0.03301 -0.25062 -0.18077 -0.03675 -0.39299 5 2 H 1S -0.02885 0.18749 0.08315 -0.02429 0.29043 6 3 H 1S 0.01235 -0.18130 0.02775 -0.00190 -0.29989 7 4 C 1S -0.01510 -0.00374 0.01930 0.00515 0.00347 8 1PX 0.00105 -0.10521 -0.30481 -0.14579 -0.16864 9 1PY -0.02744 -0.00609 0.04353 -0.07422 -0.00263 10 1PZ -0.03651 0.24039 -0.19378 -0.02969 0.39337 11 5 H 1S -0.03589 0.18311 0.02102 0.00371 0.29958 12 6 H 1S 0.01239 -0.18202 0.09337 -0.02987 -0.29096 13 7 C 1S -0.05719 0.07524 0.02151 0.04959 -0.02094 14 1PX 0.16294 0.24923 0.31009 0.02376 -0.11629 15 1PY 0.01905 0.03144 0.14108 -0.41551 0.00923 16 1PZ -0.22471 -0.20582 0.28719 0.17196 0.12593 17 8 H 1S 0.15443 0.27784 0.02902 -0.23167 -0.13987 18 9 C 1S 0.05590 -0.07366 0.02418 0.05049 0.02007 19 1PX -0.15167 -0.23812 0.33086 -0.00679 0.11503 20 1PY 0.00262 0.00884 -0.11582 0.41597 0.00861 21 1PZ 0.22086 0.21904 0.27585 0.16749 -0.12944 22 10 H 1S -0.14720 -0.27852 0.04204 -0.22612 0.14542 23 11 C 1S 0.05272 0.04364 -0.00142 0.00687 -0.00194 24 1PX 0.06165 0.13344 0.29931 0.05749 -0.11381 25 1PY 0.48562 -0.05147 0.03384 -0.32130 0.07060 26 1PZ 0.09322 -0.30427 0.24625 -0.05460 0.20499 27 12 H 1S 0.17149 -0.22710 0.07881 -0.16939 0.17125 28 13 C 1S -0.04971 -0.04368 -0.00029 0.00710 0.00203 29 1PX -0.10097 -0.11498 0.31029 0.03613 0.10629 30 1PY 0.48364 -0.06162 -0.00658 0.32847 0.07179 31 1PZ -0.07789 0.31418 0.23368 -0.06002 -0.20406 32 14 H 1S -0.16272 0.22890 0.06977 -0.17521 -0.16765 33 15 H 1S 0.34269 -0.08129 -0.05659 0.27360 0.06046 34 16 H 1S -0.33926 0.08051 -0.06052 0.27072 -0.06731 16 17 18 19 20 O O V V V Eigenvalues -- -0.33446 -0.33245 0.01650 0.03729 0.09319 1 1 C 1S 0.07307 -0.00916 0.03010 -0.04721 0.04233 2 1PX 0.41606 0.35157 0.16213 -0.52649 0.33952 3 1PY -0.07492 0.00719 -0.02347 0.03020 -0.02480 4 1PZ 0.14527 0.16220 0.06792 -0.20849 0.13959 5 2 H 1S 0.05375 -0.04827 0.03254 0.02745 0.00128 6 3 H 1S 0.02835 -0.02337 0.03796 0.03598 0.00311 7 4 C 1S 0.04326 0.06185 0.02762 0.05117 -0.04436 8 1PX 0.53058 0.07567 0.12661 0.52915 -0.33951 9 1PY 0.08472 0.06586 0.03155 0.07235 -0.05105 10 1PZ 0.21858 0.00354 0.05534 0.21240 -0.14198 11 5 H 1S 0.00148 0.03802 0.04121 -0.03561 -0.00331 12 6 H 1S -0.00215 0.07169 0.03435 -0.02609 -0.00189 13 7 C 1S 0.00539 0.00287 -0.00600 0.01580 0.05154 14 1PX 0.16872 0.36091 -0.28693 0.30147 0.32821 15 1PY 0.00013 0.04980 -0.05933 0.01369 0.01351 16 1PZ 0.11843 0.34826 -0.24398 0.23957 0.29642 17 8 H 1S 0.00532 -0.04466 -0.02547 -0.00887 -0.00415 18 9 C 1S 0.00527 0.00195 -0.00536 -0.01593 -0.05111 19 1PX 0.38286 -0.11746 -0.27665 -0.31618 -0.32698 20 1PY -0.00631 0.02290 0.03649 -0.00860 -0.01326 21 1PZ 0.33988 -0.14350 -0.23338 -0.25274 -0.29543 22 10 H 1S -0.03061 0.03347 -0.02568 0.00713 0.00437 23 11 C 1S -0.06364 0.01968 -0.05708 0.01234 -0.03508 24 1PX 0.28215 -0.38843 0.47575 0.09044 0.34385 25 1PY -0.10144 0.08681 -0.10262 -0.00646 -0.06885 26 1PZ 0.11177 -0.26158 0.29928 0.06615 0.19139 27 12 H 1S -0.08691 -0.02314 0.01164 0.05905 0.01315 28 13 C 1S -0.02787 -0.06254 -0.05785 -0.01503 0.03692 29 1PX -0.10482 0.45337 0.46841 -0.06269 -0.34236 30 1PY -0.00667 0.16886 0.13990 -0.00588 -0.09740 31 1PZ -0.12129 0.25400 0.29976 -0.04782 -0.19351 32 14 H 1S -0.07567 -0.04938 0.01547 -0.05926 -0.01329 33 15 H 1S 0.00173 0.03663 0.00648 -0.00090 0.01847 34 16 H 1S 0.02996 -0.02254 0.00592 -0.00025 -0.01832 21 22 23 24 25 V V V V V Eigenvalues -- 0.17749 0.19506 0.20995 0.21497 0.21688 1 1 C 1S 0.00556 0.00790 -0.02449 0.12293 0.02053 2 1PX -0.00078 0.00586 0.16421 0.03995 0.00886 3 1PY 0.00774 -0.00603 0.02633 0.60940 -0.00791 4 1PZ 0.00100 -0.00480 -0.39698 0.01320 -0.05327 5 2 H 1S 0.00026 -0.01465 -0.36527 0.21599 -0.07036 6 3 H 1S 0.00390 0.00234 0.41014 0.22562 0.03810 7 4 C 1S -0.00523 0.00758 -0.02507 -0.12045 0.01592 8 1PX -0.00005 0.00593 0.16939 -0.08501 0.00616 9 1PY 0.00798 0.00525 -0.01654 0.60651 0.02593 10 1PZ -0.00054 -0.00513 -0.39943 -0.01498 -0.05497 11 5 H 1S -0.00471 0.00308 0.41405 -0.22825 0.03300 12 6 H 1S -0.00011 -0.01387 -0.36659 -0.21821 -0.07675 13 7 C 1S -0.20404 0.02657 0.03451 -0.01720 -0.24822 14 1PX -0.04800 -0.27457 -0.01066 -0.02465 0.11488 15 1PY 0.57983 0.02073 0.02343 -0.01516 -0.14145 16 1PZ 0.02871 0.29591 0.01124 0.01319 -0.11094 17 8 H 1S -0.08482 0.34790 -0.02134 0.04533 0.11579 18 9 C 1S 0.20480 0.02364 0.03417 0.02387 -0.24131 19 1PX -0.00097 -0.27068 -0.00796 0.02235 0.09895 20 1PY 0.58144 -0.04497 -0.02329 -0.01704 0.15206 21 1PZ -0.02626 0.29494 0.01038 -0.00985 -0.10724 22 10 H 1S 0.08545 0.34853 -0.02167 -0.04768 0.11497 23 11 C 1S 0.01543 -0.10358 -0.02761 -0.04839 0.13732 24 1PX 0.08376 -0.20109 -0.00986 0.00991 0.10077 25 1PY 0.19525 -0.04533 -0.05171 -0.00696 0.42942 26 1PZ 0.00194 0.30603 -0.01368 -0.03572 0.01961 27 12 H 1S -0.08525 -0.24915 0.04114 0.06778 -0.23597 28 13 C 1S -0.01552 -0.10489 -0.02774 0.04535 0.14079 29 1PX -0.10058 -0.20465 -0.01520 -0.01302 0.13971 30 1PY 0.18908 0.02725 0.05085 0.00471 -0.42300 31 1PZ 0.00015 0.30919 -0.01184 0.03617 0.01455 32 14 H 1S 0.08451 -0.25094 0.03983 -0.06204 -0.23502 33 15 H 1S -0.24306 0.06687 -0.03199 -0.03476 0.31587 34 16 H 1S 0.24215 0.06510 -0.03180 0.02451 0.31601 26 27 28 29 30 V V V V V Eigenvalues -- 0.21978 0.22211 0.22878 0.23624 0.23697 1 1 C 1S -0.00390 0.07320 0.08691 0.06372 -0.49823 2 1PX -0.01609 -0.01962 -0.00683 -0.01685 0.10164 3 1PY -0.01684 0.08947 -0.06464 -0.02255 -0.12817 4 1PZ 0.00218 0.01540 -0.01578 0.02466 -0.07776 5 2 H 1S -0.00350 0.00442 -0.09542 -0.03819 0.21491 6 3 H 1S -0.01107 -0.01744 -0.06202 -0.08136 0.36972 7 4 C 1S 0.00344 -0.07306 0.09025 -0.06781 0.50355 8 1PX 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0.02452 0.03566 28 13 C 1S -0.19665 -0.15020 0.41895 0.19289 0.06517 29 1PX -0.25189 0.01133 -0.05635 -0.05300 -0.00466 30 1PY 0.06249 0.14983 0.11215 0.36242 0.06778 31 1PZ 0.34891 -0.11683 0.13401 -0.02334 0.01495 32 14 H 1S -0.21540 0.28990 -0.33406 -0.01355 -0.02794 33 15 H 1S 0.09677 -0.03727 -0.37566 -0.44169 -0.08306 34 16 H 1S -0.09036 0.03863 -0.36388 0.44687 0.08608 31 32 33 34 V V V V Eigenvalues -- 0.23888 0.24622 0.24625 0.24909 1 1 C 1S -0.03328 -0.13275 -0.35905 0.08351 2 1PX -0.00040 -0.16665 0.03236 0.00467 3 1PY 0.02741 -0.01192 0.28485 -0.01969 4 1PZ 0.00007 0.45356 0.01586 0.00247 5 2 H 1S 0.03106 0.44169 0.35811 -0.06799 6 3 H 1S 0.03300 -0.25864 0.35271 -0.07660 7 4 C 1S -0.03877 0.09839 -0.36374 -0.07113 8 1PX 0.00268 0.17057 0.03700 -0.00498 9 1PY -0.02556 -0.02748 -0.27830 -0.01030 10 1PZ 0.00062 -0.44701 0.06168 -0.00327 11 5 H 1S 0.03633 0.28781 0.31995 0.06411 12 6 H 1S 0.03396 -0.40315 0.39431 0.05569 13 7 C 1S -0.30842 -0.00929 0.00800 0.03793 14 1PX 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0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.04624 17 8 H 1S 0.00000 0.86281 18 9 C 1S 0.00000 0.00000 1.10202 19 1PX 0.00000 0.00000 0.00000 1.00799 20 1PY 0.00000 0.00000 0.00000 0.00000 0.98682 21 1PZ 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PZ 1.04513 22 10 H 1S 0.00000 0.86299 23 11 C 1S 0.00000 0.00000 1.12344 24 1PX 0.00000 0.00000 0.00000 0.99667 25 1PY 0.00000 0.00000 0.00000 0.00000 1.09314 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.06888 27 12 H 1S 0.00000 0.84736 28 13 C 1S 0.00000 0.00000 1.12347 29 1PX 0.00000 0.00000 0.00000 0.99340 30 1PY 0.00000 0.00000 0.00000 0.00000 1.09468 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PZ 1.06799 32 14 H 1S 0.00000 0.84760 33 15 H 1S 0.00000 0.00000 0.86231 34 16 H 1S 0.00000 0.00000 0.00000 0.86212 Gross orbital populations: 1 1 1 C 1S 1.11801 2 1PX 1.02486 3 1PY 1.02776 4 1PZ 1.11738 5 2 H 1S 0.85449 6 3 H 1S 0.86164 7 4 C 1S 1.11793 8 1PX 1.02456 9 1PY 1.02699 10 1PZ 1.11699 11 5 H 1S 0.86155 12 6 H 1S 0.85467 13 7 C 1S 1.10213 14 1PX 1.00491 15 1PY 0.99106 16 1PZ 1.04624 17 8 H 1S 0.86281 18 9 C 1S 1.10202 19 1PX 1.00799 20 1PY 0.98682 21 1PZ 1.04513 22 10 H 1S 0.86299 23 11 C 1S 1.12344 24 1PX 0.99667 25 1PY 1.09314 26 1PZ 1.06888 27 12 H 1S 0.84736 28 13 C 1S 1.12347 29 1PX 0.99340 30 1PY 1.09468 31 1PZ 1.06799 32 14 H 1S 0.84760 33 15 H 1S 0.86231 34 16 H 1S 0.86212 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.288015 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.854487 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.861642 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.286468 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861545 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854673 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.144340 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862814 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.141968 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862991 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.282125 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847363 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.279545 0.000000 0.000000 0.000000 14 H 0.000000 0.847598 0.000000 0.000000 15 H 0.000000 0.000000 0.862305 0.000000 16 H 0.000000 0.000000 0.000000 0.862121 Mulliken charges: 1 1 C -0.288015 2 H 0.145513 3 H 0.138358 4 C -0.286468 5 H 0.138455 6 H 0.145327 7 C -0.144340 8 H 0.137186 9 C -0.141968 10 H 0.137009 11 C -0.282125 12 H 0.152637 13 C -0.279545 14 H 0.152402 15 H 0.137695 16 H 0.137879 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004143 4 C -0.002687 7 C -0.007154 9 C -0.004959 11 C 0.008391 13 C 0.010552 APT charges: 1 1 C -0.288015 2 H 0.145513 3 H 0.138358 4 C -0.286468 5 H 0.138455 6 H 0.145327 7 C -0.144340 8 H 0.137186 9 C -0.141968 10 H 0.137009 11 C -0.282125 12 H 0.152637 13 C -0.279545 14 H 0.152402 15 H 0.137695 16 H 0.137879 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.004143 4 C -0.002687 7 C -0.007154 9 C -0.004959 11 C 0.008391 13 C 0.010552 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3388 Y= -0.0033 Z= 0.1356 Tot= 0.3649 N-N= 1.437119404411D+02 E-N=-2.454062185243D+02 KE=-2.102620420667D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.059067 -1.074369 2 O -0.957315 -0.974280 3 O -0.932868 -0.943577 4 O -0.805264 -0.816686 5 O -0.752444 -0.778485 6 O -0.659911 -0.681430 7 O -0.620686 -0.612526 8 O -0.588819 -0.586313 9 O -0.536132 -0.501972 10 O -0.514888 -0.490771 11 O -0.506989 -0.505002 12 O -0.460915 -0.479882 13 O -0.456019 -0.448135 14 O -0.439391 -0.447127 15 O -0.428906 -0.459429 16 O -0.334460 -0.356028 17 O -0.332454 -0.357091 18 V 0.016503 -0.262293 19 V 0.037287 -0.252526 20 V 0.093187 -0.219562 21 V 0.177492 -0.175143 22 V 0.195059 -0.200087 23 V 0.209947 -0.237633 24 V 0.214966 -0.159525 25 V 0.216880 -0.198252 26 V 0.219777 -0.166491 27 V 0.222114 -0.242647 28 V 0.228783 -0.244914 29 V 0.236238 -0.196503 30 V 0.236965 -0.235697 31 V 0.238878 -0.203700 32 V 0.246219 -0.200512 33 V 0.246251 -0.227257 34 V 0.249095 -0.209086 Total kinetic energy from orbitals=-2.102620420667D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 40.907 -0.527 57.188 -12.220 -0.517 25.861 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 -0.016887126 -0.005851368 0.006754062 2 1 -0.000013517 -0.000022580 0.000016062 3 1 -0.000066473 0.000013169 -0.000033814 4 6 -0.017162106 0.007334466 0.006955000 5 1 0.000149967 -0.000000806 -0.000017984 6 1 0.000018789 -0.000028404 0.000014068 7 6 0.000025915 0.000009283 0.000014171 8 1 0.000004963 -0.000018203 0.000006110 9 6 0.000058217 0.000009783 -0.000004249 10 1 -0.000011897 0.000011426 0.000018442 11 6 0.016942249 0.005942840 -0.006653961 12 1 0.000055084 0.000012720 -0.000069284 13 6 0.017037051 -0.007465957 -0.006934115 14 1 -0.000123243 0.000014163 -0.000063604 15 1 -0.000013391 0.000033270 0.000012848 16 1 -0.000014482 0.000006197 -0.000013752 ------------------------------------------------------------------- Cartesian Forces: Max 0.017162106 RMS 0.005631971 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016112299 RMS 0.002423309 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02154 0.00171 0.00624 0.00871 0.01001 Eigenvalues --- 0.01191 0.01350 0.01516 0.01649 0.01887 Eigenvalues --- 0.02106 0.02345 0.02537 0.02672 0.03120 Eigenvalues --- 0.03429 0.04120 0.04332 0.04607 0.05461 Eigenvalues --- 0.05867 0.06026 0.06648 0.08142 0.09303 Eigenvalues --- 0.10758 0.10966 0.12178 0.21777 0.22619 Eigenvalues --- 0.25029 0.26068 0.26449 0.27079 0.27226 Eigenvalues --- 0.27326 0.27692 0.27901 0.40364 0.59931 Eigenvalues --- 0.61382 0.68988 Eigenvectors required to have negative eigenvalues: R9 R4 D38 D41 D35 1 0.53552 0.49125 -0.24514 0.20879 -0.19668 D6 D1 D44 A29 R5 1 -0.17505 0.17111 0.16490 0.16111 0.13676 RFO step: Lambda0=1.197593558D-02 Lambda=-3.33711128D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.690 Iteration 1 RMS(Cart)= 0.02540785 RMS(Int)= 0.00143657 Iteration 2 RMS(Cart)= 0.00111744 RMS(Int)= 0.00084442 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00084442 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04645 0.00000 0.00000 0.00096 0.00096 2.04741 R2 2.04515 -0.00105 0.00000 0.00033 0.00038 2.04554 R3 2.56652 -0.00093 0.00000 0.02970 0.02951 2.59602 R4 4.15740 0.01398 0.00000 -0.15766 -0.15780 3.99960 R5 4.37491 0.00367 0.00000 -0.00398 -0.00415 4.37076 R6 4.15316 0.00179 0.00000 0.08083 0.08068 4.23383 R7 2.04619 -0.00005 0.00000 0.00058 0.00058 2.04677 R8 2.04684 0.00003 0.00000 0.00108 0.00108 2.04792 R9 4.13155 0.01611 0.00000 -0.14836 -0.14825 3.98330 R10 4.37523 0.00333 0.00000 -0.00098 -0.00130 4.37393 R11 2.05982 0.00002 0.00000 -0.00098 -0.00098 2.05883 R12 2.71730 0.00106 0.00000 -0.03462 -0.03442 2.68287 R13 2.56744 0.00044 0.00000 0.02561 0.02573 2.59317 R14 2.06003 0.00001 0.00000 -0.00098 -0.00098 2.05905 R15 2.56653 0.00071 0.00000 0.02563 0.02570 2.59224 R16 2.05016 -0.00002 0.00000 -0.00008 0.00057 2.05073 R17 2.04440 0.00001 0.00000 0.00116 0.00116 2.04556 R18 2.05043 -0.00072 0.00000 0.00019 0.00068 2.05111 R19 2.04492 -0.00003 0.00000 0.00114 0.00114 2.04605 A1 1.99276 -0.00001 0.00000 0.00185 -0.00180 1.99096 A2 2.12673 -0.00066 0.00000 -0.01713 -0.01917 2.10755 A3 1.50334 0.00070 0.00000 0.06207 0.06308 1.56642 A4 1.97296 -0.00017 0.00000 0.06671 0.06652 2.03948 A5 2.13090 0.00083 0.00000 -0.01370 -0.01467 2.11623 A6 1.50680 -0.00071 0.00000 0.04597 0.04621 1.55301 A7 1.91816 -0.00054 0.00000 0.00135 0.00112 1.91928 A8 1.72735 0.00053 0.00000 -0.00231 -0.00144 1.72591 A9 2.12931 0.00073 0.00000 -0.01385 -0.01527 2.11403 A10 2.12520 -0.00061 0.00000 -0.01737 -0.01944 2.10576 A11 1.91748 -0.00132 0.00000 0.00151 0.00119 1.91867 A12 1.72115 -0.00003 0.00000 -0.00139 -0.00035 1.72080 A13 1.99239 -0.00003 0.00000 0.00028 -0.00312 1.98926 A14 1.51107 0.00020 0.00000 0.04745 0.04795 1.55902 A15 1.23280 0.00026 0.00000 0.04326 0.04319 1.27599 A16 1.51256 0.00091 0.00000 0.06199 0.06302 1.57558 A17 1.98416 -0.00015 0.00000 0.06570 0.06551 2.04966 A18 2.04292 0.00012 0.00000 0.01772 0.01785 2.06077 A19 2.11020 -0.00001 0.00000 -0.00843 -0.00829 2.10191 A20 2.11696 -0.00005 0.00000 -0.01263 -0.01309 2.10387 A21 2.04267 -0.00003 0.00000 0.01760 0.01775 2.06041 A22 2.11776 0.00024 0.00000 -0.01258 -0.01310 2.10467 A23 2.10997 -0.00013 0.00000 -0.00834 -0.00819 2.10178 A24 1.71974 0.00306 0.00000 0.03153 0.03187 1.75161 A25 1.79126 -0.00017 0.00000 -0.01307 -0.01333 1.77793 A26 2.14591 0.00085 0.00000 -0.01051 -0.01343 2.13248 A27 2.12673 -0.00021 0.00000 -0.01337 -0.01382 2.11291 A28 1.97731 -0.00029 0.00000 -0.00035 -0.00161 1.97570 A29 1.50776 0.00486 0.00000 -0.06699 -0.06637 1.44139 A30 1.72357 0.00306 0.00000 0.02934 0.02960 1.75318 A31 1.78539 -0.00028 0.00000 -0.01018 -0.01026 1.77514 A32 2.14373 0.00098 0.00000 -0.00986 -0.01190 2.13183 A33 2.12615 -0.00005 0.00000 -0.01288 -0.01335 2.11280 A34 1.97726 -0.00025 0.00000 -0.00192 -0.00383 1.97343 D1 2.84332 0.00026 0.00000 -0.12689 -0.12628 2.71705 D2 0.00471 -0.00008 0.00000 -0.00083 -0.00084 0.00387 D3 -1.71758 -0.00005 0.00000 -0.07216 -0.07199 -1.78956 D4 -2.17460 0.00053 0.00000 -0.07617 -0.07549 -2.25009 D5 -0.00997 -0.00040 0.00000 -0.00256 -0.00255 -0.01252 D6 -2.84859 -0.00074 0.00000 0.12349 0.12289 -2.72570 D7 1.71231 -0.00072 0.00000 0.05217 0.05174 1.76405 D8 1.25528 -0.00014 0.00000 0.04816 0.04824 1.30352 D9 -1.72806 0.00048 0.00000 -0.05542 -0.05493 -1.78299 D10 1.71651 0.00014 0.00000 0.07063 0.07051 1.78702 D11 -0.00577 0.00017 0.00000 -0.00069 -0.00064 -0.00641 D12 -0.46280 0.00075 0.00000 -0.00470 -0.00414 -0.46694 D13 -1.26915 0.00008 0.00000 -0.05079 -0.05099 -1.32013 D14 2.17542 -0.00026 0.00000 0.07527 0.07446 2.24988 D15 0.45314 -0.00024 0.00000 0.00394 0.00330 0.45644 D16 -0.00389 0.00034 0.00000 -0.00007 -0.00020 -0.00409 D17 1.23493 0.00086 0.00000 0.00980 0.00893 1.24386 D18 -0.95522 -0.00003 0.00000 0.01670 0.01645 -0.93877 D19 -3.04879 0.00085 0.00000 0.00061 0.00059 -3.04820 D20 1.04424 -0.00004 0.00000 0.00751 0.00811 1.05235 D21 -0.90402 0.00138 0.00000 0.00401 0.00371 -0.90031 D22 -3.09417 0.00049 0.00000 0.01091 0.01123 -3.08294 D23 0.91488 0.00122 0.00000 -0.03964 -0.04107 0.87382 D24 0.91526 -0.00149 0.00000 -0.00310 -0.00302 0.91224 D25 3.10422 -0.00048 0.00000 -0.00945 -0.00990 3.09432 D26 3.05988 -0.00084 0.00000 0.00083 0.00028 3.06015 D27 -1.03435 0.00016 0.00000 -0.00552 -0.00661 -1.04095 D28 -1.22553 -0.00097 0.00000 -0.00894 -0.00826 -1.23379 D29 0.96343 0.00003 0.00000 -0.01529 -0.01515 0.94829 D30 0.00184 -0.00001 0.00000 -0.00026 -0.00026 0.00158 D31 -2.97005 -0.00054 0.00000 0.02230 0.02235 -2.94769 D32 2.97167 0.00043 0.00000 -0.02263 -0.02265 2.94902 D33 -0.00022 -0.00010 0.00000 -0.00008 -0.00003 -0.00025 D34 1.90606 0.00196 0.00000 -0.00031 -0.00047 1.90560 D35 -2.85848 -0.00262 0.00000 0.09836 0.09833 -2.76015 D36 -0.02136 0.00013 0.00000 -0.00368 -0.00346 -0.02482 D37 -1.05717 0.00149 0.00000 0.02041 0.01992 -1.03726 D38 0.46147 -0.00309 0.00000 0.11908 0.11871 0.58018 D39 -2.98460 -0.00034 0.00000 0.01703 0.01692 -2.96767 D40 1.04836 -0.00104 0.00000 -0.01801 -0.01749 1.03087 D41 -0.45372 0.00231 0.00000 -0.12119 -0.12081 -0.57453 D42 2.98053 0.00088 0.00000 -0.01679 -0.01684 2.96369 D43 -1.91702 -0.00161 0.00000 0.00295 0.00318 -1.91384 D44 2.86409 0.00174 0.00000 -0.10024 -0.10014 2.76395 D45 0.01515 0.00031 0.00000 0.00416 0.00383 0.01898 D46 2.05997 -0.00020 0.00000 0.08022 0.07983 2.13981 D47 -1.35168 0.00112 0.00000 -0.01795 -0.01840 -1.37009 Item Value Threshold Converged? Maximum Force 0.016112 0.000450 NO RMS Force 0.002423 0.000300 NO Maximum Displacement 0.080824 0.001800 NO RMS Displacement 0.025570 0.001200 NO Predicted change in Energy= 4.853422D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.427994 0.739640 0.236945 2 1 0 -1.253889 1.288880 1.154479 3 1 0 -1.913333 1.318119 -0.538624 4 6 0 -1.477541 -0.633221 0.238653 5 1 0 -2.013978 -1.175050 -0.530613 6 1 0 -1.346698 -1.189644 1.159363 7 6 0 1.234877 -0.758103 0.289671 8 1 0 1.788534 -1.294732 1.059394 9 6 0 1.291590 0.660477 0.292202 10 1 0 1.887585 1.148113 1.063068 11 6 0 0.445150 1.394328 -0.499444 12 1 0 0.106390 1.039708 -1.467504 13 6 0 0.331769 -1.418491 -0.504900 14 1 0 0.026799 -1.035771 -1.473719 15 1 0 0.168910 -2.483656 -0.399104 16 1 0 0.365665 2.467992 -0.386925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083441 0.000000 3 H 1.082451 1.817228 0.000000 4 C 1.373756 2.140848 2.145182 0.000000 5 H 2.144426 3.080296 2.495213 1.083104 0.000000 6 H 2.140000 2.480266 3.081089 1.083712 1.817002 7 C 3.055634 3.336464 3.861088 2.715771 3.376651 8 H 3.893732 3.992547 4.804630 3.431976 4.123293 9 C 2.721297 2.760050 3.375544 3.056896 3.869492 10 H 3.441278 3.145954 4.128110 3.895752 4.812390 11 C 2.116495 2.373460 2.360038 2.890067 3.556682 12 H 2.312904 2.964328 2.240449 2.866794 3.206069 13 C 2.881776 3.549325 3.539866 2.107872 2.358486 14 H 2.862670 3.735182 3.190503 2.314585 2.252469 15 H 3.652985 4.320880 4.336899 2.557664 2.548479 16 H 2.567806 2.527683 2.557157 3.661459 4.353746 6 7 8 9 10 6 H 0.000000 7 C 2.758101 0.000000 8 H 3.138586 1.089486 0.000000 9 C 3.336987 1.419716 2.158328 0.000000 10 H 3.991862 2.158201 2.444856 1.089602 0.000000 11 C 3.555175 2.424734 3.386105 1.371752 2.140721 12 H 3.739239 2.755590 3.829417 2.155245 3.096482 13 C 2.374741 1.372246 2.141144 2.424610 3.386228 14 H 2.973767 2.155481 3.096358 2.755981 3.829773 15 H 2.529893 2.142015 2.482728 3.409382 4.275691 16 H 4.324522 3.408960 4.274868 2.141416 2.482096 11 12 13 14 15 11 C 0.000000 12 H 1.085198 0.000000 13 C 2.815109 2.649555 0.000000 14 H 2.651341 2.077014 1.085399 0.000000 15 H 3.889105 3.682320 1.082724 1.808691 0.000000 16 H 1.082466 1.809661 3.888421 3.684061 4.955571 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 -1.440039 -0.719899 -0.252458 2 1 0 -1.264110 -1.271911 -1.167978 3 1 0 -1.941395 -1.291223 0.518210 4 6 0 -1.470432 0.653519 -0.255080 5 1 0 -2.007205 1.203103 0.508430 6 1 0 -1.322321 1.207663 -1.174547 7 6 0 1.243846 0.740584 -0.278028 8 1 0 1.812868 1.269113 -1.042130 9 6 0 1.280811 -0.678650 -0.279558 10 1 0 1.877904 -1.174877 -1.044066 11 6 0 0.416075 -1.400295 0.503489 12 1 0 0.072283 -1.040568 1.467885 13 6 0 0.341847 1.413833 0.506951 14 1 0 0.021558 1.035821 1.472669 15 1 0 0.194950 2.481117 0.399162 16 1 0 0.322808 -2.472796 0.390466 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4180688 3.8741924 2.4583104 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 144.1866802290 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.000137 0.005321 0.006966 Ang= 1.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.113073124517 A.U. after 15 cycles NFock= 14 Conv=0.73D-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 -0.002920291 0.004604648 0.001717840 2 1 0.000167466 0.000292476 0.000180289 3 1 -0.000477285 0.000144788 -0.000236537 4 6 -0.003926110 -0.004214033 0.001731852 5 1 -0.000066550 -0.000124430 -0.000263463 6 1 0.000303124 -0.000354160 0.000109155 7 6 0.002536364 0.006256835 0.003281227 8 1 0.000414109 0.000059124 -0.000218588 9 6 0.002159135 -0.006464931 0.003347408 10 1 0.000367561 -0.000096783 -0.000188580 11 6 0.000305200 0.004471301 -0.003963427 12 1 0.000443325 -0.000130954 -0.000668394 13 6 -0.000032802 -0.004692526 -0.004005326 14 1 0.000336892 0.000241860 -0.000559645 15 1 0.000215081 -0.000192817 -0.000081213 16 1 0.000174780 0.000199603 -0.000182598 ------------------------------------------------------------------- Cartesian Forces: Max 0.006464931 RMS 0.002323938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005966956 RMS 0.001118343 Search for a saddle point. Step number 2 out of a maximum of 100 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 --- -0.04513 0.00172 0.00642 0.00871 0.01006 Eigenvalues --- 0.01223 0.01355 0.01520 0.01649 0.01887 Eigenvalues --- 0.02105 0.02337 0.02623 0.02695 0.03124 Eigenvalues --- 0.03424 0.04123 0.04389 0.04694 0.05456 Eigenvalues --- 0.05865 0.06116 0.06632 0.08119 0.09350 Eigenvalues --- 0.10754 0.10962 0.12173 0.21748 0.22599 Eigenvalues --- 0.25015 0.26068 0.26447 0.27075 0.27224 Eigenvalues --- 0.27321 0.27691 0.27899 0.40109 0.59923 Eigenvalues --- 0.61371 0.68566 Eigenvectors required to have negative eigenvalues: R9 R4 D38 D35 D41 1 -0.54693 -0.50201 0.23427 0.20059 -0.19692 A29 D44 D6 D1 R5 1 -0.16836 -0.16624 0.16160 -0.15720 -0.12744 RFO step: Lambda0=1.015056887D-04 Lambda=-4.29900637D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00770530 RMS(Int)= 0.00008958 Iteration 2 RMS(Cart)= 0.00006621 RMS(Int)= 0.00004612 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04741 0.00033 0.00000 -0.00016 -0.00016 2.04725 R2 2.04554 0.00029 0.00000 0.00071 0.00070 2.04623 R3 2.59602 0.00597 0.00000 0.01578 0.01576 2.61178 R4 3.99960 0.00239 0.00000 -0.01388 -0.01388 3.98571 R5 4.37076 0.00100 0.00000 0.03945 0.03936 4.41012 R6 4.23383 0.00073 0.00000 0.07125 0.07130 4.30514 R7 2.04677 0.00028 0.00000 -0.00006 -0.00006 2.04671 R8 2.04792 0.00031 0.00000 -0.00032 -0.00032 2.04760 R9 3.98330 0.00286 0.00000 -0.00560 -0.00560 3.97770 R10 4.37393 0.00116 0.00000 0.03071 0.03067 4.40460 R11 2.05883 0.00003 0.00000 0.00041 0.00041 2.05924 R12 2.68287 -0.00294 0.00000 -0.01891 -0.01889 2.66399 R13 2.59317 0.00527 0.00000 0.01465 0.01466 2.60783 R14 2.05905 0.00002 0.00000 0.00029 0.00029 2.05934 R15 2.59224 0.00539 0.00000 0.01496 0.01497 2.60720 R16 2.05073 0.00017 0.00000 0.00049 0.00058 2.05131 R17 2.04556 0.00017 0.00000 -0.00068 -0.00068 2.04488 R18 2.05111 0.00008 0.00000 0.00065 0.00070 2.05180 R19 2.04605 0.00015 0.00000 -0.00100 -0.00100 2.04505 A1 1.99096 -0.00006 0.00000 0.00114 0.00102 1.99198 A2 2.10755 -0.00010 0.00000 -0.00237 -0.00246 2.10510 A3 1.56642 0.00013 0.00000 0.00945 0.00953 1.57595 A4 2.03948 0.00000 0.00000 0.00679 0.00674 2.04621 A5 2.11623 0.00026 0.00000 -0.00694 -0.00700 2.10923 A6 1.55301 -0.00006 0.00000 0.01421 0.01420 1.56722 A7 1.91928 -0.00032 0.00000 -0.00157 -0.00158 1.91770 A8 1.72591 -0.00006 0.00000 -0.00358 -0.00352 1.72239 A9 2.11403 0.00025 0.00000 -0.00545 -0.00545 2.10858 A10 2.10576 -0.00007 0.00000 -0.00125 -0.00129 2.10447 A11 1.91867 -0.00044 0.00000 0.00068 0.00069 1.91936 A12 1.72080 -0.00018 0.00000 0.00073 0.00073 1.72153 A13 1.98926 -0.00007 0.00000 0.00239 0.00236 1.99162 A14 1.55902 0.00010 0.00000 0.00879 0.00877 1.56779 A15 1.27599 0.00012 0.00000 0.01006 0.01012 1.28611 A16 1.57558 0.00011 0.00000 0.00200 0.00203 1.57761 A17 2.04966 -0.00006 0.00000 -0.00051 -0.00052 2.04914 A18 2.06077 -0.00036 0.00000 0.00538 0.00535 2.06612 A19 2.10191 -0.00009 0.00000 -0.00558 -0.00561 2.09630 A20 2.10387 0.00055 0.00000 0.00245 0.00243 2.10630 A21 2.06041 -0.00035 0.00000 0.00554 0.00553 2.06594 A22 2.10467 0.00053 0.00000 0.00184 0.00182 2.10648 A23 2.10178 -0.00009 0.00000 -0.00543 -0.00546 2.09633 A24 1.75161 0.00017 0.00000 -0.00788 -0.00790 1.74371 A25 1.77793 0.00012 0.00000 0.00297 0.00294 1.78087 A26 2.13248 0.00004 0.00000 -0.00686 -0.00692 2.12556 A27 2.11291 0.00019 0.00000 -0.00300 -0.00303 2.10988 A28 1.97570 -0.00014 0.00000 0.00209 0.00190 1.97759 A29 1.44139 0.00074 0.00000 -0.02566 -0.02564 1.41575 A30 1.75318 0.00012 0.00000 -0.00846 -0.00846 1.74471 A31 1.77514 0.00020 0.00000 0.00758 0.00756 1.78270 A32 2.13183 -0.00006 0.00000 -0.00713 -0.00719 2.12465 A33 2.11280 0.00019 0.00000 -0.00327 -0.00328 2.10952 A34 1.97343 0.00001 0.00000 0.00411 0.00400 1.97743 D1 2.71705 0.00019 0.00000 -0.01475 -0.01472 2.70232 D2 0.00387 -0.00006 0.00000 -0.00345 -0.00345 0.00042 D3 -1.78956 0.00014 0.00000 -0.00582 -0.00584 -1.79541 D4 -2.25009 0.00022 0.00000 -0.00257 -0.00252 -2.25261 D5 -0.01252 -0.00009 0.00000 0.00848 0.00847 -0.00405 D6 -2.72570 -0.00034 0.00000 0.01978 0.01975 -2.70595 D7 1.76405 -0.00014 0.00000 0.01741 0.01735 1.78141 D8 1.30352 -0.00006 0.00000 0.02067 0.02068 1.32420 D9 -1.78299 0.00009 0.00000 -0.00505 -0.00497 -1.78796 D10 1.78702 -0.00017 0.00000 0.00625 0.00630 1.79333 D11 -0.00641 0.00003 0.00000 0.00388 0.00391 -0.00251 D12 -0.46694 0.00012 0.00000 0.00714 0.00723 -0.45971 D13 -1.32013 0.00007 0.00000 -0.01040 -0.01044 -1.33058 D14 2.24988 -0.00019 0.00000 0.00090 0.00083 2.25071 D15 0.45644 0.00002 0.00000 -0.00147 -0.00156 0.45488 D16 -0.00409 0.00010 0.00000 0.00178 0.00176 -0.00232 D17 1.24386 0.00038 0.00000 -0.00548 -0.00552 1.23834 D18 -0.93877 0.00006 0.00000 -0.00029 -0.00028 -0.93905 D19 -3.04820 0.00032 0.00000 -0.00472 -0.00467 -3.05287 D20 1.05235 0.00000 0.00000 0.00047 0.00057 1.05292 D21 -0.90031 0.00051 0.00000 -0.00660 -0.00659 -0.90690 D22 -3.08294 0.00019 0.00000 -0.00141 -0.00135 -3.08429 D23 0.87382 0.00007 0.00000 -0.00858 -0.00849 0.86533 D24 0.91224 -0.00056 0.00000 -0.00130 -0.00131 0.91093 D25 3.09432 -0.00022 0.00000 -0.00528 -0.00533 3.08898 D26 3.06015 -0.00034 0.00000 -0.00333 -0.00333 3.05683 D27 -1.04095 -0.00001 0.00000 -0.00732 -0.00735 -1.04831 D28 -1.23379 -0.00042 0.00000 -0.00097 -0.00095 -1.23475 D29 0.94829 -0.00008 0.00000 -0.00495 -0.00498 0.94330 D30 0.00158 -0.00002 0.00000 -0.00333 -0.00333 -0.00175 D31 -2.94769 -0.00055 0.00000 -0.01406 -0.01412 -2.96181 D32 2.94902 0.00055 0.00000 0.00901 0.00907 2.95809 D33 -0.00025 0.00001 0.00000 -0.00173 -0.00172 -0.00197 D34 1.90560 0.00052 0.00000 0.01126 0.01124 1.91684 D35 -2.76015 -0.00032 0.00000 0.02712 0.02710 -2.73305 D36 -0.02482 0.00009 0.00000 0.00926 0.00925 -0.01558 D37 -1.03726 -0.00003 0.00000 -0.00261 -0.00261 -1.03986 D38 0.58018 -0.00087 0.00000 0.01325 0.01326 0.59344 D39 -2.96767 -0.00045 0.00000 -0.00461 -0.00460 -2.97228 D40 1.03087 0.00011 0.00000 0.00917 0.00919 1.04006 D41 -0.57453 0.00075 0.00000 -0.01740 -0.01740 -0.59193 D42 2.96369 0.00047 0.00000 0.00597 0.00596 2.96965 D43 -1.91384 -0.00041 0.00000 -0.00305 -0.00302 -1.91686 D44 2.76395 0.00023 0.00000 -0.02962 -0.02961 2.73435 D45 0.01898 -0.00005 0.00000 -0.00625 -0.00624 0.01274 D46 2.13981 -0.00033 0.00000 0.00455 0.00456 2.14437 D47 -1.37009 0.00000 0.00000 -0.01802 -0.01803 -1.38812 Item Value Threshold Converged? Maximum Force 0.005967 0.000450 NO RMS Force 0.001118 0.000300 NO Maximum Displacement 0.033546 0.001800 NO RMS Displacement 0.007711 0.001200 NO Predicted change in Energy=-1.669645D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.424116 0.745763 0.240349 2 1 0 -1.252769 1.291124 1.160615 3 1 0 -1.926338 1.320377 -0.527825 4 6 0 -1.475504 -0.635377 0.239846 5 1 0 -2.022430 -1.169919 -0.527084 6 1 0 -1.345473 -1.192130 1.160274 7 6 0 1.230668 -0.753500 0.294916 8 1 0 1.788779 -1.294947 1.058333 9 6 0 1.285469 0.655153 0.297477 10 1 0 1.882590 1.148730 1.063891 11 6 0 0.439801 1.394272 -0.503799 12 1 0 0.124142 1.041450 -1.480632 13 6 0 0.328363 -1.421650 -0.507475 14 1 0 0.040919 -1.041426 -1.483026 15 1 0 0.173579 -2.487401 -0.400863 16 1 0 0.366155 2.468070 -0.392055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083359 0.000000 3 H 1.082821 1.818070 0.000000 4 C 1.382095 2.146818 2.148847 0.000000 5 H 2.148668 3.081791 2.492149 1.083073 0.000000 6 H 2.146596 2.484984 3.082170 1.083544 1.818225 7 C 3.049368 3.331274 3.865819 2.709309 3.381085 8 H 3.893108 3.993650 4.812267 3.429358 4.129709 9 C 2.711701 2.755381 3.382211 3.048239 3.866909 10 H 3.431459 3.140082 4.131702 3.890872 4.812123 11 C 2.109149 2.376070 2.367415 2.888058 3.555025 12 H 2.333733 2.989048 2.278181 2.886288 3.226016 13 C 2.885845 3.555509 3.550042 2.104911 2.364314 14 H 2.882775 3.755430 3.218792 2.330816 2.277662 15 H 3.662940 4.330119 4.350281 2.561245 2.564010 16 H 2.563463 2.533160 2.567325 3.663658 4.354140 6 7 8 9 10 6 H 0.000000 7 C 2.752771 0.000000 8 H 3.137595 1.089706 0.000000 9 C 3.328473 1.409721 2.152931 0.000000 10 H 3.988648 2.152860 2.445483 1.089754 0.000000 11 C 3.556096 2.424117 3.389970 1.379672 2.144664 12 H 3.758062 2.756595 3.830941 2.158605 3.094874 13 C 2.373982 1.380004 2.144907 2.424276 3.389937 14 H 2.988616 2.158583 3.094801 2.756352 3.830838 15 H 2.534244 2.146615 2.481949 3.405822 4.276409 16 H 4.328563 3.405558 4.276421 2.146453 2.481938 11 12 13 14 15 11 C 0.000000 12 H 1.085507 0.000000 13 C 2.818129 2.656238 0.000000 14 H 2.655300 2.084539 1.085768 0.000000 15 H 3.892153 3.690682 1.082196 1.810943 0.000000 16 H 1.082106 1.810750 3.891616 3.689520 4.959219 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 -1.448727 -0.698374 -0.253523 2 1 0 -1.286791 -1.250073 -1.171712 3 1 0 -1.977095 -1.255197 0.510201 4 6 0 -1.454203 0.683710 -0.254498 5 1 0 -1.990387 1.236914 0.506764 6 1 0 -1.296940 1.234889 -1.174030 7 6 0 1.254803 0.711826 -0.283659 8 1 0 1.837878 1.233649 -1.042066 9 6 0 1.262795 -0.697872 -0.284690 10 1 0 1.850499 -1.211800 -1.044982 11 6 0 0.385404 -1.407668 0.508954 12 1 0 0.072303 -1.043549 1.482458 13 6 0 0.367552 1.410404 0.509553 14 1 0 0.058307 1.040944 1.482569 15 1 0 0.249290 2.480598 0.400701 16 1 0 0.277196 -2.478542 0.397272 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4038704 3.8819432 2.4631420 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 144.1266600394 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.000320 -0.000419 0.009529 Ang= 1.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112832793546 A.U. after 14 cycles NFock= 13 Conv=0.64D-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 0.001795809 0.002749853 -0.000737539 2 1 -0.000071975 -0.000000407 0.000111616 3 1 -0.000182382 0.000014832 -0.000009341 4 6 0.001306612 -0.002948647 -0.000658143 5 1 -0.000132806 0.000016669 0.000016222 6 1 -0.000119446 0.000021551 0.000102450 7 6 0.001355963 0.001451725 0.001220477 8 1 0.000114446 -0.000026842 -0.000065684 9 6 0.001298142 -0.001638861 0.001261683 10 1 0.000138487 0.000015685 -0.000083530 11 6 -0.003019697 0.000646419 -0.000357194 12 1 0.000133925 -0.000042952 -0.000131236 13 6 -0.002818907 -0.000267481 -0.000472047 14 1 0.000184384 -0.000033116 -0.000109441 15 1 -0.000022336 -0.000004594 -0.000022141 16 1 0.000039781 0.000046167 -0.000066152 ------------------------------------------------------------------- Cartesian Forces: Max 0.003019697 RMS 0.001037837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002308099 RMS 0.000430866 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.06605 0.00189 0.00813 0.00913 0.01018 Eigenvalues --- 0.01316 0.01417 0.01531 0.01698 0.01913 Eigenvalues --- 0.02105 0.02405 0.02662 0.02816 0.03238 Eigenvalues --- 0.03464 0.04149 0.04403 0.04745 0.05459 Eigenvalues --- 0.05860 0.06226 0.06626 0.08119 0.09348 Eigenvalues --- 0.10755 0.10966 0.12172 0.21729 0.22585 Eigenvalues --- 0.25005 0.26068 0.26446 0.27074 0.27222 Eigenvalues --- 0.27311 0.27691 0.27897 0.39782 0.59922 Eigenvalues --- 0.61348 0.67737 Eigenvectors required to have negative eigenvalues: R9 R4 D38 D35 D41 1 -0.52831 -0.49578 0.23018 0.21740 -0.20071 A29 D44 D6 D1 R12 1 -0.19372 -0.18870 0.16252 -0.14695 -0.12736 RFO step: Lambda0=1.005221038D-04 Lambda=-3.51540676D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00309856 RMS(Int)= 0.00001409 Iteration 2 RMS(Cart)= 0.00001064 RMS(Int)= 0.00000789 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04725 0.00008 0.00000 -0.00014 -0.00014 2.04711 R2 2.04623 0.00016 0.00000 -0.00003 -0.00003 2.04620 R3 2.61178 0.00231 0.00000 -0.00120 -0.00120 2.61059 R4 3.98571 -0.00116 0.00000 0.01556 0.01557 4.00128 R5 4.41012 -0.00034 0.00000 -0.00668 -0.00669 4.40343 R6 4.30514 -0.00008 0.00000 -0.01661 -0.01661 4.28853 R7 2.04671 0.00005 0.00000 -0.00031 -0.00031 2.04641 R8 2.04760 0.00006 0.00000 -0.00022 -0.00022 2.04738 R9 3.97770 -0.00126 0.00000 0.01639 0.01639 3.99409 R10 4.40460 -0.00022 0.00000 0.00203 0.00203 4.40663 R11 2.05924 0.00003 0.00000 -0.00002 -0.00002 2.05922 R12 2.66399 -0.00051 0.00000 0.00279 0.00279 2.66677 R13 2.60783 0.00207 0.00000 -0.00083 -0.00083 2.60700 R14 2.05934 0.00002 0.00000 -0.00003 -0.00003 2.05931 R15 2.60720 0.00216 0.00000 -0.00069 -0.00069 2.60652 R16 2.05131 0.00012 0.00000 -0.00008 -0.00006 2.05125 R17 2.04488 0.00004 0.00000 -0.00037 -0.00037 2.04452 R18 2.05180 0.00011 0.00000 -0.00028 -0.00027 2.05153 R19 2.04505 0.00001 0.00000 -0.00038 -0.00038 2.04467 A1 1.99198 0.00004 0.00000 0.00163 0.00160 1.99358 A2 2.10510 0.00002 0.00000 0.00126 0.00125 2.10635 A3 1.57595 -0.00001 0.00000 -0.00602 -0.00600 1.56994 A4 2.04621 0.00008 0.00000 -0.00553 -0.00554 2.04068 A5 2.10923 -0.00010 0.00000 0.00110 0.00109 2.11032 A6 1.56722 0.00010 0.00000 -0.00447 -0.00447 1.56275 A7 1.91770 0.00004 0.00000 0.00071 0.00071 1.91842 A8 1.72239 -0.00008 0.00000 0.00111 0.00112 1.72351 A9 2.10858 -0.00007 0.00000 0.00159 0.00158 2.11016 A10 2.10447 0.00002 0.00000 0.00112 0.00111 2.10558 A11 1.91936 -0.00001 0.00000 -0.00169 -0.00169 1.91767 A12 1.72153 -0.00010 0.00000 -0.00208 -0.00208 1.71946 A13 1.99162 0.00002 0.00000 0.00110 0.00108 1.99270 A14 1.56779 0.00007 0.00000 -0.00408 -0.00408 1.56371 A15 1.28611 0.00007 0.00000 -0.00295 -0.00294 1.28317 A16 1.57761 0.00002 0.00000 -0.00338 -0.00337 1.57423 A17 2.04914 0.00009 0.00000 -0.00351 -0.00351 2.04563 A18 2.06612 -0.00001 0.00000 -0.00104 -0.00104 2.06508 A19 2.09630 0.00002 0.00000 0.00055 0.00055 2.09685 A20 2.10630 0.00000 0.00000 0.00086 0.00086 2.10716 A21 2.06594 0.00000 0.00000 -0.00099 -0.00099 2.06495 A22 2.10648 -0.00003 0.00000 0.00094 0.00094 2.10743 A23 2.09633 0.00003 0.00000 0.00048 0.00048 2.09680 A24 1.74371 -0.00012 0.00000 0.00072 0.00070 1.74441 A25 1.78087 0.00004 0.00000 0.00188 0.00188 1.78275 A26 2.12556 -0.00018 0.00000 0.00058 0.00056 2.12613 A27 2.10988 0.00004 0.00000 0.00149 0.00148 2.11136 A28 1.97759 0.00004 0.00000 0.00105 0.00104 1.97864 A29 1.41575 -0.00038 0.00000 0.01052 0.01053 1.42628 A30 1.74471 -0.00008 0.00000 -0.00022 -0.00023 1.74448 A31 1.78270 -0.00003 0.00000 -0.00124 -0.00124 1.78146 A32 2.12465 -0.00014 0.00000 0.00052 0.00050 2.12515 A33 2.10952 0.00000 0.00000 0.00159 0.00159 2.11111 A34 1.97743 0.00001 0.00000 0.00100 0.00099 1.97841 D1 2.70232 -0.00007 0.00000 0.00995 0.00995 2.71227 D2 0.00042 0.00000 0.00000 -0.00047 -0.00047 -0.00004 D3 -1.79541 -0.00002 0.00000 0.00441 0.00441 -1.79100 D4 -2.25261 -0.00005 0.00000 0.00533 0.00533 -2.24728 D5 -0.00405 0.00005 0.00000 -0.00117 -0.00117 -0.00522 D6 -2.70595 0.00012 0.00000 -0.01158 -0.01159 -2.71753 D7 1.78141 0.00009 0.00000 -0.00671 -0.00671 1.77470 D8 1.32420 0.00007 0.00000 -0.00579 -0.00579 1.31842 D9 -1.78796 -0.00005 0.00000 0.00345 0.00346 -1.78450 D10 1.79333 0.00002 0.00000 -0.00696 -0.00695 1.78637 D11 -0.00251 -0.00001 0.00000 -0.00208 -0.00208 -0.00458 D12 -0.45971 -0.00003 0.00000 -0.00117 -0.00115 -0.46087 D13 -1.33058 -0.00002 0.00000 0.00435 0.00435 -1.32623 D14 2.25071 0.00005 0.00000 -0.00606 -0.00607 2.24464 D15 0.45488 0.00003 0.00000 -0.00118 -0.00119 0.45369 D16 -0.00232 0.00001 0.00000 -0.00026 -0.00027 -0.00260 D17 1.23834 -0.00003 0.00000 0.00202 0.00201 1.24035 D18 -0.93905 -0.00004 0.00000 -0.00055 -0.00055 -0.93960 D19 -3.05287 0.00001 0.00000 0.00364 0.00364 -3.04923 D20 1.05292 0.00000 0.00000 0.00107 0.00108 1.05400 D21 -0.90690 -0.00005 0.00000 0.00308 0.00308 -0.90382 D22 -3.08429 -0.00006 0.00000 0.00052 0.00052 -3.08377 D23 0.86533 -0.00009 0.00000 0.00373 0.00372 0.86904 D24 0.91093 0.00009 0.00000 0.00115 0.00116 0.91209 D25 3.08898 0.00005 0.00000 0.00235 0.00235 3.09133 D26 3.05683 0.00004 0.00000 0.00074 0.00074 3.05757 D27 -1.04831 0.00000 0.00000 0.00193 0.00193 -1.04638 D28 -1.23475 0.00006 0.00000 0.00182 0.00182 -1.23293 D29 0.94330 0.00002 0.00000 0.00301 0.00301 0.94631 D30 -0.00175 0.00002 0.00000 0.00249 0.00249 0.00074 D31 -2.96181 0.00001 0.00000 -0.00027 -0.00027 -2.96208 D32 2.95809 0.00003 0.00000 0.00483 0.00483 2.96292 D33 -0.00197 0.00001 0.00000 0.00207 0.00207 0.00010 D34 1.91684 -0.00010 0.00000 0.00031 0.00031 1.91715 D35 -2.73305 0.00036 0.00000 -0.00769 -0.00769 -2.74074 D36 -0.01558 0.00000 0.00000 0.00134 0.00135 -0.01423 D37 -1.03986 -0.00010 0.00000 -0.00191 -0.00192 -1.04178 D38 0.59344 0.00036 0.00000 -0.00992 -0.00992 0.58352 D39 -2.97228 -0.00001 0.00000 -0.00088 -0.00088 -2.97316 D40 1.04006 0.00004 0.00000 -0.00205 -0.00204 1.03801 D41 -0.59193 -0.00027 0.00000 0.01055 0.01055 -0.58138 D42 2.96965 0.00001 0.00000 0.00139 0.00139 2.97105 D43 -1.91686 0.00003 0.00000 -0.00470 -0.00470 -1.92156 D44 2.73435 -0.00027 0.00000 0.00790 0.00789 2.74224 D45 0.01274 0.00000 0.00000 -0.00127 -0.00127 0.01148 D46 2.14437 0.00017 0.00000 -0.00578 -0.00577 2.13860 D47 -1.38812 -0.00009 0.00000 0.00286 0.00286 -1.38525 Item Value Threshold Converged? Maximum Force 0.002308 0.000450 NO RMS Force 0.000431 0.000300 NO Maximum Displacement 0.010825 0.001800 NO RMS Displacement 0.003097 0.001200 NO Predicted change in Energy= 3.274918D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429672 0.745003 0.240271 2 1 0 -1.254566 1.292291 1.158595 3 1 0 -1.926024 1.319667 -0.531647 4 6 0 -1.481232 -0.635497 0.241217 5 1 0 -2.023222 -1.172341 -0.527381 6 1 0 -1.347238 -1.192431 1.160829 7 6 0 1.231928 -0.754215 0.295115 8 1 0 1.790430 -1.294982 1.058711 9 6 0 1.287606 0.655879 0.297621 10 1 0 1.887528 1.148088 1.062706 11 6 0 0.442975 1.396366 -0.502860 12 1 0 0.118701 1.040717 -1.475800 13 6 0 0.331438 -1.422754 -0.508238 14 1 0 0.038619 -1.039065 -1.480668 15 1 0 0.175964 -2.488335 -0.403009 16 1 0 0.370601 2.470199 -0.392520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083284 0.000000 3 H 1.082803 1.818935 0.000000 4 C 1.381462 2.146934 2.148912 0.000000 5 H 2.148906 3.083465 2.493906 1.082911 0.000000 6 H 2.146596 2.486451 3.083846 1.083429 1.818629 7 C 3.055286 3.334132 3.867452 2.716291 3.383390 8 H 3.898773 3.996993 4.814318 3.436130 4.132150 9 C 2.719344 2.758430 3.384630 3.055700 3.870994 10 H 3.441321 3.146862 4.136978 3.899303 4.817337 11 C 2.117386 2.377585 2.370416 2.895633 3.561036 12 H 2.330195 2.981474 2.269392 2.884030 3.222570 13 C 2.891529 3.558821 3.552119 2.113582 2.368015 14 H 2.881042 3.751434 3.213110 2.331888 2.275457 15 H 3.666926 4.333377 4.351526 2.567944 2.565878 16 H 2.572491 2.536650 2.572464 3.671002 4.360811 6 7 8 9 10 6 H 0.000000 7 C 2.755647 0.000000 8 H 3.141004 1.089694 0.000000 9 C 3.332235 1.411196 2.153590 0.000000 10 H 3.993917 2.153547 2.445001 1.089739 0.000000 11 C 3.560140 2.425739 3.390795 1.379309 2.144615 12 H 3.753365 2.756301 3.830655 2.158579 3.095851 13 C 2.378400 1.379566 2.144834 2.425775 3.390945 14 H 2.986910 2.158363 3.095607 2.755924 3.830255 15 H 2.538721 2.146999 2.483388 3.407743 4.278007 16 H 4.333443 3.407576 4.277683 2.146847 2.483291 11 12 13 14 15 11 C 0.000000 12 H 1.085473 0.000000 13 C 2.821330 2.655207 0.000000 14 H 2.655359 2.081329 1.085624 0.000000 15 H 3.895146 3.688952 1.081993 1.811242 0.000000 16 H 1.081911 1.811179 3.894869 3.689066 4.962364 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 -1.450125 -0.705814 -0.252719 2 1 0 -1.281687 -1.258585 -1.169004 3 1 0 -1.969122 -1.265901 0.515010 4 6 0 -1.463769 0.675578 -0.255120 5 1 0 -1.997850 1.227830 0.508079 6 1 0 -1.306111 1.227741 -1.173857 7 6 0 1.252007 0.719762 -0.284148 8 1 0 1.832121 1.244266 -1.042960 9 6 0 1.268987 -0.691331 -0.285140 10 1 0 1.862168 -1.200550 -1.044326 11 6 0 0.397045 -1.407595 0.508066 12 1 0 0.073741 -1.042246 1.477730 13 6 0 0.362872 1.413528 0.510414 14 1 0 0.050725 1.038953 1.480382 15 1 0 0.237672 2.482872 0.403002 16 1 0 0.296243 -2.479144 0.397828 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991160 3.8647487 2.4543914 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 144.0405422812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000082 -0.000313 -0.002854 Ang= -0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860843098 A.U. after 13 cycles NFock= 12 Conv=0.98D-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 -0.000292068 -0.000095885 0.000153305 2 1 0.000042297 -0.000006909 -0.000023052 3 1 -0.000011325 0.000000937 0.000043794 4 6 -0.000372845 0.000162299 0.000148262 5 1 0.000069487 0.000008139 -0.000018353 6 1 0.000067656 -0.000002739 -0.000040841 7 6 -0.000043619 -0.000245857 0.000015193 8 1 0.000013351 -0.000010078 -0.000009126 9 6 -0.000009688 0.000230356 0.000056321 10 1 -0.000004923 0.000007676 0.000005933 11 6 0.000213978 0.000071986 -0.000170805 12 1 0.000092843 -0.000001843 -0.000061661 13 6 0.000290846 -0.000122661 -0.000138140 14 1 -0.000002944 -0.000001286 0.000008775 15 1 -0.000023332 0.000021725 0.000020225 16 1 -0.000029715 -0.000015861 0.000010169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000372845 RMS 0.000116786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000236680 RMS 0.000042489 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07385 0.00204 0.00867 0.00924 0.01008 Eigenvalues --- 0.01348 0.01459 0.01564 0.01702 0.01883 Eigenvalues --- 0.02108 0.02412 0.02665 0.02864 0.03279 Eigenvalues --- 0.03505 0.04160 0.04402 0.04741 0.05459 Eigenvalues --- 0.05861 0.06228 0.06622 0.08120 0.09332 Eigenvalues --- 0.10752 0.10965 0.12173 0.21738 0.22590 Eigenvalues --- 0.25006 0.26068 0.26446 0.27074 0.27221 Eigenvalues --- 0.27309 0.27691 0.27896 0.39804 0.59920 Eigenvalues --- 0.61345 0.67782 Eigenvectors required to have negative eigenvalues: R9 R4 D38 D35 D41 1 -0.53759 -0.49279 0.22814 0.21341 -0.19613 A29 D44 D6 D1 R12 1 -0.19204 -0.18054 0.16544 -0.14748 -0.13565 RFO step: Lambda0=1.325479186D-06 Lambda=-1.92977353D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00128954 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04711 -0.00002 0.00000 0.00000 0.00000 2.04711 R2 2.04620 -0.00004 0.00000 -0.00008 -0.00008 2.04612 R3 2.61059 -0.00005 0.00000 0.00059 0.00059 2.61118 R4 4.00128 0.00016 0.00000 -0.00306 -0.00306 3.99822 R5 4.40343 0.00010 0.00000 0.00329 0.00329 4.40672 R6 4.28853 0.00006 0.00000 0.00631 0.00631 4.29484 R7 2.04641 -0.00003 0.00000 -0.00014 -0.00014 2.04626 R8 2.04738 -0.00002 0.00000 -0.00012 -0.00012 2.04727 R9 3.99409 0.00022 0.00000 0.00024 0.00024 3.99433 R10 4.40663 0.00005 0.00000 0.00069 0.00069 4.40732 R11 2.05922 0.00001 0.00000 -0.00008 -0.00008 2.05914 R12 2.66677 0.00024 0.00000 -0.00006 -0.00006 2.66672 R13 2.60700 -0.00002 0.00000 0.00053 0.00053 2.60754 R14 2.05931 0.00000 0.00000 -0.00012 -0.00012 2.05919 R15 2.60652 0.00002 0.00000 0.00073 0.00073 2.60724 R16 2.05125 -0.00001 0.00000 0.00008 0.00008 2.05133 R17 2.04452 -0.00001 0.00000 -0.00005 -0.00005 2.04446 R18 2.05153 -0.00001 0.00000 -0.00004 -0.00004 2.05149 R19 2.04467 -0.00002 0.00000 -0.00011 -0.00011 2.04456 A1 1.99358 0.00000 0.00000 0.00002 0.00002 1.99360 A2 2.10635 0.00001 0.00000 -0.00036 -0.00036 2.10599 A3 1.56994 0.00000 0.00000 0.00116 0.00116 1.57110 A4 2.04068 -0.00002 0.00000 0.00123 0.00123 2.04191 A5 2.11032 0.00000 0.00000 -0.00007 -0.00007 2.11025 A6 1.56275 -0.00002 0.00000 0.00037 0.00037 1.56311 A7 1.91842 0.00000 0.00000 -0.00042 -0.00042 1.91800 A8 1.72351 0.00001 0.00000 -0.00153 -0.00153 1.72198 A9 2.11016 0.00000 0.00000 -0.00008 -0.00008 2.11008 A10 2.10558 0.00001 0.00000 0.00001 0.00001 2.10559 A11 1.91767 0.00002 0.00000 0.00013 0.00013 1.91780 A12 1.71946 0.00002 0.00000 0.00069 0.00069 1.72015 A13 1.99270 0.00000 0.00000 0.00056 0.00056 1.99326 A14 1.56371 -0.00002 0.00000 0.00015 0.00015 1.56386 A15 1.28317 -0.00002 0.00000 -0.00032 -0.00032 1.28285 A16 1.57423 -0.00003 0.00000 -0.00142 -0.00142 1.57281 A17 2.04563 -0.00004 0.00000 -0.00158 -0.00158 2.04405 A18 2.06508 0.00002 0.00000 0.00039 0.00039 2.06547 A19 2.09685 0.00001 0.00000 0.00008 0.00008 2.09692 A20 2.10716 -0.00003 0.00000 -0.00042 -0.00042 2.10673 A21 2.06495 0.00001 0.00000 0.00042 0.00042 2.06538 A22 2.10743 -0.00001 0.00000 -0.00050 -0.00051 2.10692 A23 2.09680 0.00000 0.00000 0.00008 0.00008 2.09689 A24 1.74441 0.00001 0.00000 -0.00033 -0.00033 1.74408 A25 1.78275 -0.00002 0.00000 -0.00133 -0.00133 1.78143 A26 2.12613 0.00001 0.00000 -0.00068 -0.00069 2.12544 A27 2.11136 0.00000 0.00000 -0.00003 -0.00003 2.11133 A28 1.97864 0.00000 0.00000 0.00016 0.00016 1.97880 A29 1.42628 0.00002 0.00000 -0.00398 -0.00398 1.42230 A30 1.74448 0.00001 0.00000 -0.00017 -0.00017 1.74431 A31 1.78146 -0.00001 0.00000 -0.00016 -0.00016 1.78129 A32 2.12515 0.00002 0.00000 -0.00014 -0.00014 2.12501 A33 2.11111 0.00000 0.00000 0.00002 0.00002 2.11114 A34 1.97841 0.00001 0.00000 0.00015 0.00015 1.97856 D1 2.71227 0.00003 0.00000 0.00113 0.00113 2.71340 D2 -0.00004 -0.00001 0.00000 -0.00034 -0.00034 -0.00038 D3 -1.79100 0.00001 0.00000 0.00137 0.00137 -1.78963 D4 -2.24728 0.00002 0.00000 0.00116 0.00116 -2.24612 D5 -0.00522 0.00001 0.00000 0.00227 0.00227 -0.00294 D6 -2.71753 -0.00003 0.00000 0.00080 0.00080 -2.71673 D7 1.77470 -0.00001 0.00000 0.00251 0.00251 1.77721 D8 1.31842 0.00000 0.00000 0.00230 0.00230 1.32072 D9 -1.78450 0.00003 0.00000 0.00213 0.00213 -1.78237 D10 1.78637 -0.00001 0.00000 0.00066 0.00066 1.78703 D11 -0.00458 0.00001 0.00000 0.00237 0.00237 -0.00221 D12 -0.46087 0.00002 0.00000 0.00216 0.00216 -0.45870 D13 -1.32623 0.00001 0.00000 0.00119 0.00119 -1.32504 D14 2.24464 -0.00002 0.00000 -0.00028 -0.00028 2.24436 D15 0.45369 -0.00001 0.00000 0.00143 0.00143 0.45511 D16 -0.00260 0.00000 0.00000 0.00122 0.00122 -0.00138 D17 1.24035 -0.00001 0.00000 -0.00293 -0.00293 1.23742 D18 -0.93960 0.00000 0.00000 -0.00229 -0.00229 -0.94189 D19 -3.04923 -0.00001 0.00000 -0.00293 -0.00293 -3.05216 D20 1.05400 0.00000 0.00000 -0.00228 -0.00228 1.05172 D21 -0.90382 -0.00002 0.00000 -0.00294 -0.00294 -0.90676 D22 -3.08377 -0.00001 0.00000 -0.00230 -0.00230 -3.08607 D23 0.86904 0.00002 0.00000 0.00125 0.00124 0.87029 D24 0.91209 0.00001 0.00000 -0.00140 -0.00140 0.91069 D25 3.09133 0.00001 0.00000 -0.00150 -0.00150 3.08983 D26 3.05757 0.00000 0.00000 -0.00140 -0.00140 3.05617 D27 -1.04638 0.00000 0.00000 -0.00150 -0.00150 -1.04787 D28 -1.23293 0.00001 0.00000 -0.00083 -0.00083 -1.23376 D29 0.94631 0.00000 0.00000 -0.00093 -0.00093 0.94539 D30 0.00074 -0.00001 0.00000 -0.00072 -0.00072 0.00002 D31 -2.96208 -0.00001 0.00000 -0.00073 -0.00073 -2.96281 D32 2.96292 0.00000 0.00000 -0.00045 -0.00045 2.96248 D33 0.00010 -0.00001 0.00000 -0.00046 -0.00046 -0.00036 D34 1.91715 0.00003 0.00000 0.00086 0.00086 1.91801 D35 -2.74074 -0.00005 0.00000 0.00105 0.00105 -2.73969 D36 -0.01423 0.00003 0.00000 0.00118 0.00118 -0.01305 D37 -1.04178 0.00003 0.00000 0.00055 0.00056 -1.04122 D38 0.58352 -0.00005 0.00000 0.00074 0.00074 0.58426 D39 -2.97316 0.00003 0.00000 0.00087 0.00087 -2.97229 D40 1.03801 0.00001 0.00000 0.00185 0.00185 1.03986 D41 -0.58138 0.00003 0.00000 -0.00163 -0.00163 -0.58301 D42 2.97105 -0.00001 0.00000 -0.00004 -0.00004 2.97101 D43 -1.92156 0.00000 0.00000 0.00180 0.00180 -1.91975 D44 2.74224 0.00002 0.00000 -0.00168 -0.00168 2.74056 D45 0.01148 -0.00002 0.00000 -0.00009 -0.00009 0.01139 D46 2.13860 -0.00002 0.00000 0.00215 0.00215 2.14075 D47 -1.38525 0.00002 0.00000 0.00064 0.00064 -1.38461 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.004453 0.001800 NO RMS Displacement 0.001290 0.001200 NO Predicted change in Energy=-3.021573D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.428828 0.745727 0.241158 2 1 0 -1.252875 1.291590 1.160168 3 1 0 -1.926124 1.321468 -0.529290 4 6 0 -1.481250 -0.635054 0.240653 5 1 0 -2.023098 -1.170659 -0.528803 6 1 0 -1.346804 -1.193045 1.159486 7 6 0 1.231979 -0.754201 0.295646 8 1 0 1.790690 -1.294909 1.059069 9 6 0 1.286934 0.655892 0.297932 10 1 0 1.885995 1.148927 1.063073 11 6 0 0.441895 1.395421 -0.503667 12 1 0 0.120094 1.039010 -1.477196 13 6 0 0.331573 -1.422959 -0.508104 14 1 0 0.039449 -1.039442 -1.480786 15 1 0 0.175703 -2.488390 -0.402517 16 1 0 0.368506 2.469215 -0.393882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083285 0.000000 3 H 1.082761 1.818908 0.000000 4 C 1.381776 2.147002 2.149116 0.000000 5 H 2.149077 3.083591 2.494012 1.082836 0.000000 6 H 2.146834 2.486410 3.083886 1.083368 1.818845 7 C 3.054938 3.332741 3.868144 2.716401 3.383590 8 H 3.898521 3.995433 4.814875 3.436685 4.133008 9 C 2.717841 2.756483 3.383938 3.054941 3.869896 10 H 3.438919 3.143610 4.134930 3.898371 4.816176 11 C 2.115766 2.377262 2.369312 2.894015 3.558312 12 H 2.331933 2.984047 2.272733 2.884059 3.221080 13 C 2.891989 3.558424 3.553804 2.113707 2.368240 14 H 2.882318 3.752126 3.216010 2.332254 2.275432 15 H 3.667199 4.332559 4.353018 2.567882 2.566533 16 H 2.569843 2.535892 2.569238 3.668884 4.357367 6 7 8 9 10 6 H 0.000000 7 C 2.754801 0.000000 8 H 3.140753 1.089650 0.000000 9 C 3.331279 1.411165 2.153769 0.000000 10 H 3.993134 2.153736 2.445697 1.089678 0.000000 11 C 3.558887 2.425698 3.391057 1.379694 2.144961 12 H 3.753126 2.755878 3.830236 2.158559 3.095716 13 C 2.377113 1.379849 2.145098 2.425701 3.391079 14 H 2.986022 2.158518 3.095637 2.755760 3.830131 15 H 2.536888 2.147222 2.483709 3.407634 4.278215 16 H 4.332134 3.407557 4.278119 2.147151 2.483676 11 12 13 14 15 11 C 0.000000 12 H 1.085516 0.000000 13 C 2.820542 2.654271 0.000000 14 H 2.654295 2.080019 1.085602 0.000000 15 H 3.894236 3.687896 1.081937 1.811264 0.000000 16 H 1.081883 1.811288 3.894024 3.687860 4.961360 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 -1.453441 -0.697827 -0.253527 2 1 0 -1.287395 -1.250338 -1.170406 3 1 0 -1.976822 -1.255706 0.512773 4 6 0 -1.459604 0.683934 -0.254679 5 1 0 -1.990290 1.238268 0.509272 6 1 0 -1.298081 1.236048 -1.172702 7 6 0 1.256485 0.712130 -0.284654 8 1 0 1.840004 1.232949 -1.043330 9 6 0 1.264214 -0.699013 -0.285234 10 1 0 1.853463 -1.212711 -1.044377 11 6 0 0.387529 -1.408913 0.509135 12 1 0 0.068876 -1.040802 1.479341 13 6 0 0.371600 1.411583 0.510158 14 1 0 0.057839 1.039187 1.480419 15 1 0 0.252471 2.481512 0.402228 16 1 0 0.279243 -2.479775 0.399587 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993060 3.8660313 2.4555010 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 144.0473396304 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000116 0.000033 0.003009 Ang= 0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860440784 A.U. after 13 cycles NFock= 12 Conv=0.20D-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 -0.000001632 -0.000086388 0.000011779 2 1 -0.000007921 -0.000002906 0.000002394 3 1 -0.000055833 -0.000000226 0.000031499 4 6 -0.000048149 0.000100013 0.000024073 5 1 0.000002255 0.000004650 0.000005904 6 1 -0.000023473 0.000003287 -0.000001809 7 6 -0.000060473 -0.000023020 -0.000045861 8 1 0.000002273 -0.000002993 -0.000005332 9 6 -0.000022822 0.000014700 -0.000018947 10 1 -0.000001847 0.000001396 -0.000000844 11 6 0.000029398 -0.000032503 0.000021775 12 1 0.000047297 0.000010100 -0.000035255 13 6 0.000111920 0.000014417 0.000009866 14 1 0.000011672 -0.000009992 -0.000002102 15 1 0.000002128 0.000003972 0.000009710 16 1 0.000015207 0.000005494 -0.000006850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111920 RMS 0.000032985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081603 RMS 0.000015309 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07326 0.00133 0.00837 0.00887 0.00950 Eigenvalues --- 0.01355 0.01415 0.01594 0.01666 0.01892 Eigenvalues --- 0.02113 0.02409 0.02667 0.02879 0.03256 Eigenvalues --- 0.03514 0.04161 0.04408 0.04754 0.05456 Eigenvalues --- 0.05861 0.06244 0.06617 0.08118 0.09311 Eigenvalues --- 0.10749 0.10964 0.12171 0.21735 0.22589 Eigenvalues --- 0.25005 0.26068 0.26447 0.27074 0.27221 Eigenvalues --- 0.27311 0.27691 0.27897 0.40013 0.59915 Eigenvalues --- 0.61350 0.68061 Eigenvectors required to have negative eigenvalues: R9 R4 D38 D35 D41 1 -0.55012 -0.48369 0.22876 0.20863 -0.19261 A29 D44 D6 D1 R12 1 -0.18173 -0.17271 0.16690 -0.15732 -0.13355 RFO step: Lambda0=4.703759126D-08 Lambda=-4.84849693D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00129940 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04711 0.00000 0.00000 0.00007 0.00007 2.04718 R2 2.04612 0.00000 0.00000 0.00004 0.00004 2.04617 R3 2.61118 -0.00008 0.00000 0.00000 0.00000 2.61118 R4 3.99822 0.00003 0.00000 -0.00166 -0.00166 3.99656 R5 4.40672 0.00002 0.00000 0.00067 0.00067 4.40739 R6 4.29484 0.00003 0.00000 0.00358 0.00358 4.29842 R7 2.04626 -0.00001 0.00000 -0.00008 -0.00008 2.04618 R8 2.04727 -0.00001 0.00000 -0.00007 -0.00007 2.04720 R9 3.99433 0.00006 0.00000 0.00179 0.00179 3.99612 R10 4.40732 0.00002 0.00000 0.00091 0.00091 4.40823 R11 2.05914 0.00000 0.00000 0.00004 0.00004 2.05918 R12 2.66672 -0.00001 0.00000 -0.00017 -0.00017 2.66654 R13 2.60754 -0.00008 0.00000 -0.00008 -0.00008 2.60746 R14 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 R15 2.60724 -0.00004 0.00000 0.00014 0.00014 2.60739 R16 2.05133 0.00000 0.00000 0.00005 0.00005 2.05138 R17 2.04446 0.00000 0.00000 0.00006 0.00006 2.04452 R18 2.05149 -0.00001 0.00000 -0.00009 -0.00008 2.05141 R19 2.04456 0.00000 0.00000 -0.00003 -0.00003 2.04454 A1 1.99360 0.00000 0.00000 -0.00023 -0.00023 1.99337 A2 2.10599 -0.00001 0.00000 -0.00028 -0.00028 2.10571 A3 1.57110 0.00001 0.00000 0.00098 0.00099 1.57209 A4 2.04191 0.00000 0.00000 0.00122 0.00122 2.04312 A5 2.11025 0.00000 0.00000 -0.00005 -0.00005 2.11020 A6 1.56311 0.00001 0.00000 0.00047 0.00047 1.56358 A7 1.91800 0.00000 0.00000 -0.00008 -0.00008 1.91792 A8 1.72198 0.00000 0.00000 -0.00109 -0.00109 1.72089 A9 2.11008 0.00000 0.00000 0.00003 0.00003 2.11010 A10 2.10559 0.00000 0.00000 0.00013 0.00013 2.10572 A11 1.91780 0.00000 0.00000 0.00008 0.00008 1.91788 A12 1.72015 0.00001 0.00000 0.00119 0.00119 1.72134 A13 1.99326 0.00000 0.00000 0.00009 0.00009 1.99336 A14 1.56386 0.00000 0.00000 0.00027 0.00027 1.56413 A15 1.28285 0.00000 0.00000 -0.00060 -0.00060 1.28225 A16 1.57281 0.00001 0.00000 -0.00098 -0.00098 1.57183 A17 2.04405 0.00000 0.00000 -0.00137 -0.00137 2.04268 A18 2.06547 0.00000 0.00000 -0.00002 -0.00002 2.06544 A19 2.09692 -0.00001 0.00000 -0.00011 -0.00011 2.09682 A20 2.10673 0.00001 0.00000 0.00016 0.00016 2.10689 A21 2.06538 0.00000 0.00000 0.00010 0.00010 2.06548 A22 2.10692 0.00000 0.00000 -0.00008 -0.00008 2.10684 A23 2.09689 0.00000 0.00000 -0.00004 -0.00004 2.09685 A24 1.74408 0.00000 0.00000 -0.00013 -0.00013 1.74395 A25 1.78143 0.00000 0.00000 0.00029 0.00029 1.78172 A26 2.12544 0.00000 0.00000 -0.00014 -0.00014 2.12530 A27 2.11133 0.00000 0.00000 -0.00014 -0.00014 2.11119 A28 1.97880 0.00000 0.00000 -0.00021 -0.00021 1.97859 A29 1.42230 0.00000 0.00000 -0.00195 -0.00195 1.42035 A30 1.74431 0.00000 0.00000 -0.00020 -0.00020 1.74411 A31 1.78129 0.00000 0.00000 0.00001 0.00001 1.78130 A32 2.12501 0.00001 0.00000 0.00016 0.00016 2.12518 A33 2.11114 0.00000 0.00000 -0.00003 -0.00003 2.11111 A34 1.97856 0.00000 0.00000 0.00009 0.00008 1.97865 D1 2.71340 -0.00001 0.00000 0.00142 0.00142 2.71483 D2 -0.00038 0.00000 0.00000 0.00071 0.00071 0.00033 D3 -1.78963 0.00000 0.00000 0.00183 0.00183 -1.78780 D4 -2.24612 0.00000 0.00000 0.00141 0.00141 -2.24471 D5 -0.00294 0.00001 0.00000 0.00299 0.00299 0.00005 D6 -2.71673 0.00002 0.00000 0.00228 0.00228 -2.71445 D7 1.77721 0.00001 0.00000 0.00340 0.00340 1.78061 D8 1.32072 0.00001 0.00000 0.00298 0.00298 1.32370 D9 -1.78237 0.00000 0.00000 0.00248 0.00248 -1.77989 D10 1.78703 0.00001 0.00000 0.00176 0.00176 1.78879 D11 -0.00221 0.00000 0.00000 0.00288 0.00288 0.00067 D12 -0.45870 0.00000 0.00000 0.00246 0.00246 -0.45624 D13 -1.32504 0.00000 0.00000 0.00191 0.00191 -1.32314 D14 2.24436 0.00001 0.00000 0.00119 0.00119 2.24555 D15 0.45511 0.00000 0.00000 0.00232 0.00231 0.45743 D16 -0.00138 0.00000 0.00000 0.00189 0.00189 0.00052 D17 1.23742 0.00000 0.00000 -0.00245 -0.00245 1.23497 D18 -0.94189 0.00000 0.00000 -0.00235 -0.00235 -0.94424 D19 -3.05216 0.00000 0.00000 -0.00268 -0.00268 -3.05484 D20 1.05172 0.00000 0.00000 -0.00259 -0.00259 1.04913 D21 -0.90676 0.00000 0.00000 -0.00255 -0.00255 -0.90931 D22 -3.08607 0.00000 0.00000 -0.00246 -0.00246 -3.08853 D23 0.87029 -0.00001 0.00000 0.00156 0.00156 0.87185 D24 0.91069 0.00000 0.00000 -0.00244 -0.00244 0.90824 D25 3.08983 -0.00001 0.00000 -0.00255 -0.00255 3.08728 D26 3.05617 0.00000 0.00000 -0.00228 -0.00228 3.05389 D27 -1.04787 0.00000 0.00000 -0.00239 -0.00239 -1.05026 D28 -1.23376 0.00000 0.00000 -0.00218 -0.00218 -1.23594 D29 0.94539 -0.00001 0.00000 -0.00229 -0.00229 0.94310 D30 0.00002 0.00000 0.00000 0.00050 0.00050 0.00052 D31 -2.96281 0.00000 0.00000 0.00062 0.00063 -2.96218 D32 2.96248 0.00000 0.00000 0.00067 0.00067 2.96315 D33 -0.00036 0.00000 0.00000 0.00080 0.00080 0.00045 D34 1.91801 0.00001 0.00000 0.00050 0.00050 1.91851 D35 -2.73969 0.00000 0.00000 0.00000 0.00000 -2.73969 D36 -0.01305 0.00001 0.00000 0.00065 0.00065 -0.01240 D37 -1.04122 0.00001 0.00000 0.00032 0.00032 -1.04091 D38 0.58426 -0.00001 0.00000 -0.00019 -0.00019 0.58407 D39 -2.97229 0.00000 0.00000 0.00046 0.00046 -2.97183 D40 1.03986 0.00000 0.00000 0.00054 0.00054 1.04041 D41 -0.58301 0.00000 0.00000 -0.00071 -0.00071 -0.58372 D42 2.97101 0.00001 0.00000 0.00075 0.00075 2.97176 D43 -1.91975 0.00000 0.00000 0.00066 0.00066 -1.91909 D44 2.74056 0.00000 0.00000 -0.00059 -0.00059 2.73997 D45 0.01139 0.00001 0.00000 0.00087 0.00087 0.01226 D46 2.14075 0.00000 0.00000 0.00116 0.00116 2.14190 D47 -1.38461 -0.00001 0.00000 -0.00019 -0.00019 -1.38480 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.005161 0.001800 NO RMS Displacement 0.001300 0.001200 NO Predicted change in Energy=-2.189113D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.428248 0.746090 0.242117 2 1 0 -1.251492 1.290299 1.161999 3 1 0 -1.926630 1.323302 -0.526559 4 6 0 -1.481747 -0.634647 0.239717 5 1 0 -2.023187 -1.168807 -0.530970 6 1 0 -1.348052 -1.194096 1.157733 7 6 0 1.232030 -0.753973 0.296015 8 1 0 1.790602 -1.294170 1.059929 9 6 0 1.286682 0.656041 0.297619 10 1 0 1.885715 1.149662 1.062393 11 6 0 0.441176 1.394957 -0.504186 12 1 0 0.119798 1.038099 -1.477723 13 6 0 0.332293 -1.423497 -0.507777 14 1 0 0.040329 -1.040739 -1.480755 15 1 0 0.176431 -2.488828 -0.401312 16 1 0 0.368137 2.468898 -0.395300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083323 0.000000 3 H 1.082784 1.818826 0.000000 4 C 1.381775 2.146868 2.149108 0.000000 5 H 2.149057 3.083644 2.493983 1.082794 0.000000 6 H 2.146883 2.486275 3.083648 1.083333 1.818836 7 C 3.054533 3.331194 3.868957 2.716982 3.384143 8 H 3.897752 3.993023 4.815175 3.437439 4.134206 9 C 2.716990 2.755316 3.383767 3.055066 3.869349 10 H 3.437743 3.141937 4.133871 3.898763 4.815975 11 C 2.114886 2.377446 2.368995 2.893150 3.556219 12 H 2.332288 2.985327 2.274625 2.883162 3.218565 13 C 2.892914 3.558260 3.556401 2.114656 2.369322 14 H 2.884054 3.753224 3.219955 2.332734 2.275212 15 H 3.667927 4.331825 4.355558 2.568747 2.568577 16 H 2.569313 2.537218 2.568185 3.668421 4.355426 6 7 8 9 10 6 H 0.000000 7 C 2.755556 0.000000 8 H 3.141772 1.089670 0.000000 9 C 3.332361 1.411073 2.153689 0.000000 10 H 3.994940 2.153709 2.445684 1.089671 0.000000 11 C 3.559004 2.425628 3.390990 1.379771 2.145002 12 H 3.752720 2.755853 3.830240 2.158570 3.095658 13 C 2.376995 1.379808 2.145015 2.425695 3.391121 14 H 2.985421 2.158541 3.095603 2.755916 3.830262 15 H 2.535942 2.147155 2.483541 3.407544 4.278164 16 H 4.332984 3.407510 4.278058 2.147164 2.483605 11 12 13 14 15 11 C 0.000000 12 H 1.085544 0.000000 13 C 2.820559 2.654318 0.000000 14 H 2.654616 2.080359 1.085557 0.000000 15 H 3.894157 3.687964 1.081923 1.811265 0.000000 16 H 1.081915 1.811215 3.894185 3.688255 4.961435 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 -1.455344 -0.693040 -0.254343 2 1 0 -1.290442 -1.244618 -1.172035 3 1 0 -1.981792 -1.250400 0.510264 4 6 0 -1.457677 0.688733 -0.253760 5 1 0 -1.986001 1.243580 0.511394 6 1 0 -1.294939 1.241653 -1.171043 7 6 0 1.259059 0.707401 -0.285176 8 1 0 1.844239 1.225549 -1.044431 9 6 0 1.261453 -0.703670 -0.284923 10 1 0 1.848776 -1.220131 -1.043673 11 6 0 0.381839 -1.409724 0.509769 12 1 0 0.064989 -1.039943 1.479962 13 6 0 0.377410 1.410832 0.509652 14 1 0 0.062559 1.040414 1.480267 15 1 0 0.262103 2.481065 0.400734 16 1 0 0.270069 -2.480364 0.401246 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991473 3.8661076 2.4555856 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 144.0468792132 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000094 -0.000026 0.001791 Ang= 0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860225966 A.U. after 11 cycles NFock= 10 Conv=0.81D-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 -0.000014738 -0.000044252 0.000010924 2 1 -0.000007154 0.000004662 -0.000000955 3 1 -0.000016141 -0.000000550 0.000006717 4 6 0.000003418 0.000054685 0.000010744 5 1 -0.000002900 -0.000002285 0.000004800 6 1 -0.000011938 0.000000294 0.000000066 7 6 -0.000033192 -0.000072880 -0.000031668 8 1 0.000004288 -0.000002176 -0.000003942 9 6 -0.000023543 0.000059407 -0.000019953 10 1 -0.000002708 0.000001179 0.000002016 11 6 0.000034243 -0.000019031 0.000007235 12 1 0.000023381 0.000002767 -0.000018099 13 6 0.000050813 0.000019786 0.000023403 14 1 0.000002473 -0.000000710 -0.000001041 15 1 -0.000001590 0.000002506 0.000000625 16 1 -0.000004711 -0.000003402 0.000009130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072880 RMS 0.000022381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056298 RMS 0.000009782 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07443 0.00182 0.00828 0.00897 0.00933 Eigenvalues --- 0.01358 0.01426 0.01612 0.01662 0.01874 Eigenvalues --- 0.02115 0.02426 0.02663 0.02906 0.03283 Eigenvalues --- 0.03542 0.04169 0.04414 0.04768 0.05455 Eigenvalues --- 0.05858 0.06265 0.06620 0.08113 0.09285 Eigenvalues --- 0.10753 0.10964 0.12170 0.21734 0.22589 Eigenvalues --- 0.25004 0.26068 0.26448 0.27074 0.27220 Eigenvalues --- 0.27312 0.27690 0.27897 0.40126 0.59901 Eigenvalues --- 0.61348 0.68081 Eigenvectors required to have negative eigenvalues: R9 R4 D38 D35 D41 1 -0.55897 -0.47578 0.22902 0.20833 -0.19005 A29 D44 D1 D6 R12 1 -0.18000 -0.16996 -0.16145 0.16055 -0.13313 RFO step: Lambda0=1.340659382D-08 Lambda=-6.97431916D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021651 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04718 0.00000 0.00000 0.00001 0.00001 2.04720 R2 2.04617 0.00000 0.00000 0.00002 0.00002 2.04619 R3 2.61118 -0.00004 0.00000 -0.00001 -0.00001 2.61116 R4 3.99656 0.00001 0.00000 -0.00037 -0.00037 3.99619 R5 4.40739 0.00001 0.00000 0.00051 0.00051 4.40789 R6 4.29842 0.00001 0.00000 0.00080 0.00080 4.29922 R7 2.04618 0.00000 0.00000 0.00000 0.00000 2.04618 R8 2.04720 0.00000 0.00000 -0.00001 -0.00001 2.04720 R9 3.99612 0.00002 0.00000 0.00024 0.00024 3.99636 R10 4.40823 0.00000 0.00000 0.00004 0.00004 4.40827 R11 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05917 R12 2.66654 0.00004 0.00000 0.00007 0.00007 2.66661 R13 2.60746 -0.00006 0.00000 -0.00006 -0.00006 2.60740 R14 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05917 R15 2.60739 -0.00004 0.00000 0.00001 0.00001 2.60740 R16 2.05138 0.00000 0.00000 0.00003 0.00003 2.05141 R17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 R18 2.05141 0.00000 0.00000 0.00000 0.00000 2.05140 R19 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04453 A1 1.99337 0.00000 0.00000 -0.00006 -0.00006 1.99331 A2 2.10571 0.00000 0.00000 0.00002 0.00002 2.10573 A3 1.57209 0.00000 0.00000 0.00004 0.00004 1.57213 A4 2.04312 0.00000 0.00000 -0.00003 -0.00003 2.04310 A5 2.11020 0.00000 0.00000 -0.00005 -0.00005 2.11016 A6 1.56358 0.00000 0.00000 0.00022 0.00022 1.56381 A7 1.91792 0.00000 0.00000 -0.00005 -0.00005 1.91786 A8 1.72089 0.00000 0.00000 0.00005 0.00005 1.72093 A9 2.11010 0.00000 0.00000 0.00003 0.00003 2.11013 A10 2.10572 0.00000 0.00000 0.00002 0.00002 2.10574 A11 1.91788 0.00000 0.00000 0.00003 0.00003 1.91792 A12 1.72134 0.00000 0.00000 -0.00007 -0.00007 1.72126 A13 1.99336 0.00000 0.00000 -0.00004 -0.00004 1.99332 A14 1.56413 0.00000 0.00000 -0.00019 -0.00019 1.56394 A15 1.28225 0.00000 0.00000 -0.00009 -0.00009 1.28216 A16 1.57183 0.00000 0.00000 0.00012 0.00012 1.57195 A17 2.04268 0.00000 0.00000 0.00013 0.00013 2.04281 A18 2.06544 0.00000 0.00000 0.00002 0.00002 2.06546 A19 2.09682 0.00000 0.00000 0.00005 0.00005 2.09687 A20 2.10689 -0.00001 0.00000 -0.00006 -0.00006 2.10683 A21 2.06548 0.00000 0.00000 -0.00001 -0.00001 2.06546 A22 2.10684 0.00000 0.00000 -0.00001 -0.00001 2.10683 A23 2.09685 0.00000 0.00000 0.00002 0.00002 2.09686 A24 1.74395 0.00000 0.00000 0.00007 0.00007 1.74403 A25 1.78172 -0.00001 0.00000 -0.00038 -0.00038 1.78134 A26 2.12530 0.00000 0.00000 -0.00007 -0.00007 2.12523 A27 2.11119 0.00000 0.00000 -0.00002 -0.00002 2.11117 A28 1.97859 0.00000 0.00000 0.00003 0.00003 1.97862 A29 1.42035 0.00000 0.00000 -0.00033 -0.00033 1.42002 A30 1.74411 0.00000 0.00000 -0.00004 -0.00004 1.74407 A31 1.78130 0.00000 0.00000 0.00005 0.00005 1.78135 A32 2.12518 0.00000 0.00000 0.00000 0.00000 2.12517 A33 2.11111 0.00000 0.00000 0.00004 0.00004 2.11114 A34 1.97865 0.00000 0.00000 0.00000 0.00000 1.97864 D1 2.71483 0.00000 0.00000 -0.00009 -0.00009 2.71474 D2 0.00033 0.00000 0.00000 -0.00011 -0.00011 0.00022 D3 -1.78780 0.00000 0.00000 -0.00029 -0.00029 -1.78809 D4 -2.24471 0.00000 0.00000 -0.00024 -0.00024 -2.24494 D5 0.00005 0.00000 0.00000 0.00016 0.00016 0.00021 D6 -2.71445 0.00001 0.00000 0.00014 0.00014 -2.71431 D7 1.78061 0.00000 0.00000 -0.00005 -0.00005 1.78056 D8 1.32370 0.00000 0.00000 0.00001 0.00001 1.32371 D9 -1.77989 0.00000 0.00000 -0.00006 -0.00006 -1.77995 D10 1.78879 0.00001 0.00000 -0.00009 -0.00009 1.78871 D11 0.00067 0.00000 0.00000 -0.00027 -0.00027 0.00040 D12 -0.45624 0.00000 0.00000 -0.00021 -0.00021 -0.45645 D13 -1.32314 0.00000 0.00000 -0.00007 -0.00007 -1.32320 D14 2.24555 0.00000 0.00000 -0.00009 -0.00009 2.24546 D15 0.45743 0.00000 0.00000 -0.00028 -0.00028 0.45715 D16 0.00052 0.00000 0.00000 -0.00022 -0.00022 0.00030 D17 1.23497 0.00000 0.00000 0.00019 0.00019 1.23516 D18 -0.94424 0.00001 0.00000 0.00031 0.00031 -0.94393 D19 -3.05484 0.00000 0.00000 0.00013 0.00013 -3.05471 D20 1.04913 0.00000 0.00000 0.00026 0.00026 1.04939 D21 -0.90931 0.00000 0.00000 0.00016 0.00016 -0.90915 D22 -3.08853 0.00000 0.00000 0.00029 0.00029 -3.08824 D23 0.87185 0.00000 0.00000 -0.00035 -0.00035 0.87150 D24 0.90824 0.00000 0.00000 0.00024 0.00024 0.90848 D25 3.08728 0.00000 0.00000 0.00028 0.00028 3.08756 D26 3.05389 0.00000 0.00000 0.00019 0.00019 3.05408 D27 -1.05026 0.00000 0.00000 0.00024 0.00024 -1.05003 D28 -1.23594 0.00000 0.00000 0.00016 0.00016 -1.23578 D29 0.94310 0.00000 0.00000 0.00020 0.00020 0.94330 D30 0.00052 0.00000 0.00000 -0.00040 -0.00040 0.00013 D31 -2.96218 0.00000 0.00000 -0.00033 -0.00033 -2.96251 D32 2.96315 -0.00001 0.00000 -0.00038 -0.00038 2.96277 D33 0.00045 0.00000 0.00000 -0.00032 -0.00032 0.00013 D34 1.91851 0.00000 0.00000 0.00026 0.00026 1.91877 D35 -2.73969 0.00000 0.00000 0.00012 0.00012 -2.73957 D36 -0.01240 0.00000 0.00000 0.00021 0.00021 -0.01220 D37 -1.04091 0.00001 0.00000 0.00024 0.00024 -1.04067 D38 0.58407 0.00000 0.00000 0.00011 0.00011 0.58418 D39 -2.97183 0.00000 0.00000 0.00019 0.00019 -2.97163 D40 1.04041 0.00000 0.00000 0.00028 0.00028 1.04068 D41 -0.58372 0.00000 0.00000 -0.00028 -0.00028 -0.58400 D42 2.97176 0.00000 0.00000 -0.00014 -0.00014 2.97162 D43 -1.91909 0.00000 0.00000 0.00035 0.00035 -1.91875 D44 2.73997 0.00000 0.00000 -0.00022 -0.00022 2.73975 D45 0.01226 0.00000 0.00000 -0.00007 -0.00007 0.01218 D46 2.14190 0.00000 0.00000 0.00026 0.00026 2.14216 D47 -1.38480 0.00000 0.00000 0.00012 0.00012 -1.38468 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000692 0.001800 YES RMS Displacement 0.000217 0.001200 YES Predicted change in Energy=-2.816836D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0833 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0828 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3818 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1149 -DE/DX = 0.0 ! ! R5 R(1,12) 2.3323 -DE/DX = 0.0 ! ! R6 R(3,12) 2.2746 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0828 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0833 -DE/DX = 0.0 ! ! R9 R(4,13) 2.1147 -DE/DX = 0.0 ! ! R10 R(4,14) 2.3327 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0897 -DE/DX = 0.0 ! ! R12 R(7,9) 1.4111 -DE/DX = 0.0 ! ! R13 R(7,13) 1.3798 -DE/DX = -0.0001 ! ! R14 R(9,10) 1.0897 -DE/DX = 0.0 ! ! R15 R(9,11) 1.3798 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0855 -DE/DX = 0.0 ! ! R17 R(11,16) 1.0819 -DE/DX = 0.0 ! ! R18 R(13,14) 1.0856 -DE/DX = 0.0 ! ! R19 R(13,15) 1.0819 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2116 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.6483 -DE/DX = 0.0 ! ! A3 A(2,1,11) 90.074 -DE/DX = 0.0 ! ! A4 A(2,1,12) 117.0623 -DE/DX = 0.0 ! ! A5 A(3,1,4) 120.9057 -DE/DX = 0.0 ! ! A6 A(3,1,11) 89.5868 -DE/DX = 0.0 ! ! A7 A(4,1,11) 109.8884 -DE/DX = 0.0 ! ! A8 A(4,1,12) 98.5995 -DE/DX = 0.0 ! ! A9 A(1,4,5) 120.9001 -DE/DX = 0.0 ! ! A10 A(1,4,6) 120.6489 -DE/DX = 0.0 ! ! A11 A(1,4,13) 109.8866 -DE/DX = 0.0 ! ! A12 A(1,4,14) 98.6253 -DE/DX = 0.0 ! ! A13 A(5,4,6) 114.211 -DE/DX = 0.0 ! ! A14 A(5,4,13) 89.6181 -DE/DX = 0.0 ! ! A15 A(5,4,14) 73.4677 -DE/DX = 0.0 ! ! A16 A(6,4,13) 90.0591 -DE/DX = 0.0 ! ! A17 A(6,4,14) 117.0368 -DE/DX = 0.0 ! ! A18 A(8,7,9) 118.3412 -DE/DX = 0.0 ! ! A19 A(8,7,13) 120.1388 -DE/DX = 0.0 ! ! A20 A(9,7,13) 120.716 -DE/DX = 0.0 ! ! A21 A(7,9,10) 118.343 -DE/DX = 0.0 ! ! A22 A(7,9,11) 120.7131 -DE/DX = 0.0 ! ! A23 A(10,9,11) 120.1406 -DE/DX = 0.0 ! ! A24 A(1,11,9) 99.9212 -DE/DX = 0.0 ! ! A25 A(1,11,16) 102.0849 -DE/DX = 0.0 ! ! A26 A(9,11,12) 121.7707 -DE/DX = 0.0 ! ! A27 A(9,11,16) 120.9622 -DE/DX = 0.0 ! ! A28 A(12,11,16) 113.3649 -DE/DX = 0.0 ! ! A29 A(3,12,11) 81.3798 -DE/DX = 0.0 ! ! A30 A(4,13,7) 99.9302 -DE/DX = 0.0 ! ! A31 A(4,13,15) 102.0611 -DE/DX = 0.0 ! ! A32 A(7,13,14) 121.7636 -DE/DX = 0.0 ! ! A33 A(7,13,15) 120.9575 -DE/DX = 0.0 ! ! A34 A(14,13,15) 113.3681 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 155.5481 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0186 -DE/DX = 0.0 ! ! D3 D(2,1,4,13) -102.4332 -DE/DX = 0.0 ! ! D4 D(2,1,4,14) -128.6122 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 0.0029 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) -155.5266 -DE/DX = 0.0 ! ! D7 D(3,1,4,13) 102.0216 -DE/DX = 0.0 ! ! D8 D(3,1,4,14) 75.8426 -DE/DX = 0.0 ! ! D9 D(11,1,4,5) -101.9803 -DE/DX = 0.0 ! ! D10 D(11,1,4,6) 102.4903 -DE/DX = 0.0 ! ! D11 D(11,1,4,13) 0.0384 -DE/DX = 0.0 ! ! D12 D(11,1,4,14) -26.1406 -DE/DX = 0.0 ! ! D13 D(12,1,4,5) -75.8101 -DE/DX = 0.0 ! ! D14 D(12,1,4,6) 128.6604 -DE/DX = 0.0 ! ! D15 D(12,1,4,13) 26.2086 -DE/DX = 0.0 ! ! D16 D(12,1,4,14) 0.0296 -DE/DX = 0.0 ! ! D17 D(2,1,11,9) 70.7587 -DE/DX = 0.0 ! ! D18 D(2,1,11,16) -54.101 -DE/DX = 0.0 ! ! D19 D(3,1,11,9) -175.0296 -DE/DX = 0.0 ! ! D20 D(3,1,11,16) 60.1107 -DE/DX = 0.0 ! ! D21 D(4,1,11,9) -52.0999 -DE/DX = 0.0 ! ! D22 D(4,1,11,16) -176.9596 -DE/DX = 0.0 ! ! D23 D(11,3,12,1) 49.9533 -DE/DX = 0.0 ! ! D24 D(1,4,13,7) 52.0385 -DE/DX = 0.0 ! ! D25 D(1,4,13,15) 176.8879 -DE/DX = 0.0 ! ! D26 D(5,4,13,7) 174.975 -DE/DX = 0.0 ! ! D27 D(5,4,13,15) -60.1756 -DE/DX = 0.0 ! ! D28 D(6,4,13,7) -70.8139 -DE/DX = 0.0 ! ! D29 D(6,4,13,15) 54.0356 -DE/DX = 0.0 ! ! D30 D(8,7,9,10) 0.0299 -DE/DX = 0.0 ! ! D31 D(8,7,9,11) -169.7206 -DE/DX = 0.0 ! ! D32 D(13,7,9,10) 169.776 -DE/DX = 0.0 ! ! D33 D(13,7,9,11) 0.0255 -DE/DX = 0.0 ! ! D34 D(8,7,13,4) 109.9228 -DE/DX = 0.0 ! ! D35 D(8,7,13,14) -156.9728 -DE/DX = 0.0 ! ! D36 D(8,7,13,15) -0.7107 -DE/DX = 0.0 ! ! D37 D(9,7,13,4) -59.6396 -DE/DX = 0.0 ! ! D38 D(9,7,13,14) 33.4648 -DE/DX = 0.0 ! ! D39 D(9,7,13,15) -170.273 -DE/DX = 0.0 ! ! D40 D(7,9,11,1) 59.6108 -DE/DX = 0.0 ! ! D41 D(7,9,11,12) -33.4444 -DE/DX = 0.0 ! ! D42 D(7,9,11,16) 170.2692 -DE/DX = 0.0 ! ! D43 D(10,9,11,1) -109.956 -DE/DX = 0.0 ! ! D44 D(10,9,11,12) 156.9887 -DE/DX = 0.0 ! ! D45 D(10,9,11,16) 0.7024 -DE/DX = 0.0 ! ! D46 D(9,11,12,3) 122.722 -DE/DX = 0.0 ! ! D47 D(16,11,12,3) -79.3435 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.428248 0.746090 0.242117 2 1 0 -1.251492 1.290299 1.161999 3 1 0 -1.926630 1.323302 -0.526559 4 6 0 -1.481747 -0.634647 0.239717 5 1 0 -2.023187 -1.168807 -0.530970 6 1 0 -1.348052 -1.194096 1.157733 7 6 0 1.232030 -0.753973 0.296015 8 1 0 1.790602 -1.294170 1.059929 9 6 0 1.286682 0.656041 0.297619 10 1 0 1.885715 1.149662 1.062393 11 6 0 0.441176 1.394957 -0.504186 12 1 0 0.119798 1.038099 -1.477723 13 6 0 0.332293 -1.423497 -0.507777 14 1 0 0.040329 -1.040739 -1.480755 15 1 0 0.176431 -2.488828 -0.401312 16 1 0 0.368137 2.468898 -0.395300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083323 0.000000 3 H 1.082784 1.818826 0.000000 4 C 1.381775 2.146868 2.149108 0.000000 5 H 2.149057 3.083644 2.493983 1.082794 0.000000 6 H 2.146883 2.486275 3.083648 1.083333 1.818836 7 C 3.054533 3.331194 3.868957 2.716982 3.384143 8 H 3.897752 3.993023 4.815175 3.437439 4.134206 9 C 2.716990 2.755316 3.383767 3.055066 3.869349 10 H 3.437743 3.141937 4.133871 3.898763 4.815975 11 C 2.114886 2.377446 2.368995 2.893150 3.556219 12 H 2.332288 2.985327 2.274625 2.883162 3.218565 13 C 2.892914 3.558260 3.556401 2.114656 2.369322 14 H 2.884054 3.753224 3.219955 2.332734 2.275212 15 H 3.667927 4.331825 4.355558 2.568747 2.568577 16 H 2.569313 2.537218 2.568185 3.668421 4.355426 6 7 8 9 10 6 H 0.000000 7 C 2.755556 0.000000 8 H 3.141772 1.089670 0.000000 9 C 3.332361 1.411073 2.153689 0.000000 10 H 3.994940 2.153709 2.445684 1.089671 0.000000 11 C 3.559004 2.425628 3.390990 1.379771 2.145002 12 H 3.752720 2.755853 3.830240 2.158570 3.095658 13 C 2.376995 1.379808 2.145015 2.425695 3.391121 14 H 2.985421 2.158541 3.095603 2.755916 3.830262 15 H 2.535942 2.147155 2.483541 3.407544 4.278164 16 H 4.332984 3.407510 4.278058 2.147164 2.483605 11 12 13 14 15 11 C 0.000000 12 H 1.085544 0.000000 13 C 2.820559 2.654318 0.000000 14 H 2.654616 2.080359 1.085557 0.000000 15 H 3.894157 3.687964 1.081923 1.811265 0.000000 16 H 1.081915 1.811215 3.894185 3.688255 4.961435 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 -1.455344 -0.693040 -0.254343 2 1 0 -1.290442 -1.244618 -1.172035 3 1 0 -1.981792 -1.250400 0.510264 4 6 0 -1.457677 0.688733 -0.253760 5 1 0 -1.986001 1.243580 0.511394 6 1 0 -1.294939 1.241653 -1.171043 7 6 0 1.259059 0.707401 -0.285176 8 1 0 1.844239 1.225549 -1.044431 9 6 0 1.261453 -0.703670 -0.284923 10 1 0 1.848776 -1.220131 -1.043673 11 6 0 0.381839 -1.409724 0.509769 12 1 0 0.064989 -1.039943 1.479962 13 6 0 0.377410 1.410832 0.509652 14 1 0 0.062559 1.040414 1.480267 15 1 0 0.262103 2.481065 0.400734 16 1 0 0.270069 -2.480364 0.401246 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991473 3.8661076 2.4555856 ********************************************************************** 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 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46105 -0.44024 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32534 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09826 0.18495 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23972 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75185 1 1 C 1S 0.27705 0.50613 -0.11951 -0.12812 -0.40897 2 1PX 0.04583 -0.04507 -0.03292 0.05750 0.03643 3 1PY 0.06292 0.14396 0.08507 -0.08305 0.27849 4 1PZ 0.01260 -0.00503 -0.01093 0.06219 0.00328 5 2 H 1S 0.11893 0.19659 -0.08212 -0.05949 -0.27192 6 3 H 1S 0.11322 0.21065 -0.07943 -0.01906 -0.28971 7 4 C 1S 0.27704 0.50620 0.11922 -0.12801 0.40901 8 1PX 0.04604 -0.04457 0.03272 0.05725 -0.03742 9 1PY -0.06278 -0.14406 0.08527 0.08327 0.27836 10 1PZ 0.01253 -0.00514 0.01093 0.06222 -0.00308 11 5 H 1S 0.11321 0.21070 0.07925 -0.01903 0.28970 12 6 H 1S 0.11893 0.19665 0.08205 -0.05939 0.27195 13 7 C 1S 0.42076 -0.30397 0.28792 -0.26961 -0.18318 14 1PX -0.08905 -0.01600 -0.08343 -0.15021 -0.01578 15 1PY -0.06866 0.06949 0.20452 0.20371 -0.12119 16 1PZ 0.05901 -0.01160 0.06468 0.17735 -0.00871 17 8 H 1S 0.13872 -0.12360 0.13522 -0.18305 -0.11908 18 9 C 1S 0.42077 -0.30415 -0.28774 -0.26957 0.18326 19 1PX -0.08931 -0.01571 0.08279 -0.14958 0.01627 20 1PY 0.06838 -0.06942 0.20479 -0.20418 -0.12113 21 1PZ 0.05897 -0.01161 -0.06470 0.17739 0.00870 22 10 H 1S 0.13872 -0.12369 -0.13515 -0.18303 0.11917 23 11 C 1S 0.34936 -0.08943 -0.47054 0.36872 0.04131 24 1PX 0.04131 -0.11779 -0.05601 -0.05837 0.16478 25 1PY 0.09853 -0.04000 0.01104 -0.08502 0.02330 26 1PZ -0.05784 0.03551 0.05753 0.12102 -0.05071 27 12 H 1S 0.16157 -0.00773 -0.17523 0.23630 -0.03406 28 13 C 1S 0.34934 -0.08915 0.47063 0.36866 -0.04137 29 1PX 0.04160 -0.11789 0.05603 -0.05860 -0.16482 30 1PY -0.09839 0.03964 0.01120 0.08485 0.02284 31 1PZ -0.05783 0.03546 -0.05757 0.12101 0.05070 32 14 H 1S 0.16153 -0.00769 0.17526 0.23628 0.03395 33 15 H 1S 0.12145 -0.01621 0.22682 0.21650 0.00735 34 16 H 1S 0.12144 -0.01636 -0.22678 0.21654 -0.00732 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 1 1 C 1S -0.14385 0.01041 -0.00304 -0.02078 0.02204 2 1PX 0.03163 -0.00545 -0.20014 0.11026 0.11469 3 1PY 0.09375 -0.09564 -0.04520 -0.19056 0.56160 4 1PZ 0.04985 -0.13634 0.42612 -0.22204 -0.02976 5 2 H 1S -0.12483 0.11915 -0.24207 0.19872 -0.17001 6 3 H 1S -0.07763 -0.02115 0.28216 -0.07454 -0.25525 7 4 C 1S 0.14381 0.01033 -0.00306 -0.02076 0.02208 8 1PX -0.03203 -0.00573 -0.20024 0.10959 0.11661 9 1PY 0.09362 0.09568 0.04415 0.19115 -0.56118 10 1PZ -0.04959 -0.13632 0.42619 -0.22193 -0.03012 11 5 H 1S 0.07770 -0.02128 0.28215 -0.07457 -0.25517 12 6 H 1S 0.12469 0.11916 -0.24208 0.19876 -0.17010 13 7 C 1S 0.28062 0.00138 0.02503 -0.01991 -0.01972 14 1PX 0.07015 0.12973 0.20770 0.18691 0.14001 15 1PY 0.16670 0.29744 -0.03767 -0.28583 0.05543 16 1PZ -0.11748 -0.23168 -0.13230 -0.16015 -0.07057 17 8 H 1S 0.25962 0.24393 0.13827 0.04722 0.10202 18 9 C 1S -0.28057 0.00135 0.02507 -0.01990 -0.01983 19 1PX -0.07077 0.13076 0.20766 0.18596 0.14061 20 1PY 0.16656 -0.29706 0.03829 0.28639 -0.05501 21 1PZ 0.11730 -0.23152 -0.13240 -0.16016 -0.07100 22 10 H 1S -0.25958 0.24388 0.13840 0.04720 0.10238 23 11 C 1S 0.23979 0.06014 -0.00931 -0.00420 0.02872 24 1PX -0.14981 0.01616 -0.08305 -0.24100 -0.00980 25 1PY -0.11938 -0.34622 -0.09890 -0.04847 -0.04958 26 1PZ 0.25298 -0.15527 0.15871 0.30671 0.14782 27 12 H 1S 0.24391 -0.14806 0.10455 0.23686 0.10511 28 13 C 1S -0.23982 0.06009 -0.00916 -0.00426 0.02885 29 1PX 0.15001 0.01497 -0.08321 -0.24101 -0.00970 30 1PY -0.11897 0.34623 0.09863 0.04786 0.04849 31 1PZ -0.25302 -0.15543 0.15887 0.30675 0.14801 32 14 H 1S -0.24392 -0.14809 0.10468 0.23679 0.10551 33 15 H 1S -0.18743 0.26313 0.05774 0.03528 0.03350 34 16 H 1S 0.18744 0.26313 0.05774 0.03526 0.03430 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46227 -0.46105 -0.44024 -0.42925 1 1 C 1S 0.02232 0.01008 0.00114 0.00362 -0.00035 2 1PX 0.00004 -0.30343 0.11849 -0.16857 0.15853 3 1PY -0.00286 -0.03468 -0.00161 0.10831 0.00140 4 1PZ 0.04566 -0.18889 -0.27038 -0.04903 -0.37569 5 2 H 1S -0.02482 0.09118 0.20011 -0.03143 0.27937 6 3 H 1S 0.03468 0.02552 -0.20544 -0.00870 -0.28234 7 4 C 1S -0.02233 0.01005 -0.00107 0.00357 0.00035 8 1PX 0.00054 -0.30306 -0.11987 -0.16809 -0.15854 9 1PY -0.00415 0.03381 -0.00208 -0.10886 0.00056 10 1PZ -0.04534 -0.19025 0.26948 -0.04939 0.37569 11 5 H 1S -0.03524 0.02449 0.20556 -0.00894 0.28236 12 6 H 1S 0.02421 0.09224 -0.19965 -0.03122 -0.27935 13 7 C 1S -0.06371 0.02293 0.06560 0.04697 -0.02028 14 1PX 0.14278 0.28393 0.25170 0.04308 -0.14711 15 1PY 0.00427 0.18510 0.02635 -0.38705 0.00497 16 1PZ -0.20159 0.27657 -0.20617 0.19824 0.13782 17 8 H 1S 0.12706 0.05383 0.27279 -0.22233 -0.16210 18 9 C 1S 0.06363 0.02326 -0.06554 0.04692 0.02033 19 1PX -0.14285 0.28547 -0.25059 0.04136 0.14733 20 1PY 0.00383 -0.18412 0.02447 0.38728 0.00579 21 1PZ 0.20103 0.27601 0.20714 0.19841 -0.13742 22 10 H 1S -0.12683 0.05495 -0.27239 -0.22269 0.16187 23 11 C 1S 0.05078 -0.00706 0.05269 0.00577 -0.01050 24 1PX 0.08638 0.31246 0.11470 0.07480 -0.10618 25 1PY 0.48484 0.04715 -0.01110 -0.32978 0.05660 26 1PZ 0.11757 0.22720 -0.29397 -0.03749 0.23675 27 12 H 1S 0.18678 0.09180 -0.20011 -0.15867 0.18445 28 13 C 1S -0.05072 -0.00697 -0.05269 0.00571 0.01052 29 1PX -0.08840 0.31324 -0.11302 0.07352 0.10603 30 1PY 0.48460 -0.04544 -0.01170 0.33006 0.05731 31 1PZ -0.11759 0.22552 0.29524 -0.03724 -0.23685 32 14 H 1S -0.18661 0.09065 0.20070 -0.15837 -0.18468 33 15 H 1S 0.34740 -0.08455 -0.05403 0.26971 0.06277 34 16 H 1S -0.34729 -0.08516 0.05352 0.26972 -0.06241 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32534 0.01731 0.03067 0.09826 1 1 C 1S 0.02625 0.07486 0.04541 -0.07000 0.05842 2 1PX -0.21368 0.47942 0.21471 -0.48712 0.34848 3 1PY -0.02396 -0.09902 -0.04188 0.06945 -0.05572 4 1PZ -0.10731 0.18681 0.09110 -0.19696 0.14647 5 2 H 1S 0.07584 0.02281 0.04267 0.03128 -0.00192 6 3 H 1S 0.05228 0.00968 0.04852 0.04308 0.00080 7 4 C 1S -0.02494 0.07532 0.04526 0.07014 -0.05847 8 1PX 0.22209 0.47529 0.21341 0.48733 -0.34842 9 1PY -0.02148 0.10088 0.04239 0.07105 -0.05681 10 1PZ 0.11058 0.18483 0.09056 0.19711 -0.14646 11 5 H 1S -0.05203 0.01051 0.04857 -0.04298 -0.00083 12 6 H 1S -0.07549 0.02419 0.04281 -0.03123 0.00192 13 7 C 1S 0.00053 0.00638 -0.00428 0.01677 0.05365 14 1PX -0.20357 0.34362 -0.22923 0.34335 0.30379 15 1PY -0.03547 0.02276 -0.04776 0.00986 0.00349 16 1PZ -0.25148 0.29874 -0.20930 0.29218 0.29851 17 8 H 1S 0.05367 -0.00707 -0.03354 -0.01105 -0.00105 18 9 C 1S -0.00041 0.00635 -0.00423 -0.01676 -0.05366 19 1PX 0.20965 0.33978 -0.22861 -0.34376 -0.30362 20 1PY -0.03504 -0.02086 0.04689 0.00869 0.00234 21 1PZ 0.25680 0.29447 -0.20886 -0.29280 -0.29866 22 10 H 1S -0.05373 -0.00625 -0.03351 0.01089 0.00099 23 11 C 1S -0.05789 -0.04394 -0.08128 0.01814 -0.04918 24 1PX 0.46848 0.03126 0.47993 0.03079 0.34801 25 1PY -0.15946 -0.03684 -0.14377 0.00634 -0.09748 26 1PZ 0.26438 -0.04488 0.28394 0.02189 0.18006 27 12 H 1S -0.00747 -0.09703 0.01190 0.07276 0.01728 28 13 C 1S 0.05712 -0.04501 -0.08126 -0.01828 0.04930 29 1PX -0.46742 0.03925 0.47963 -0.02969 -0.34787 30 1PY -0.16041 0.03972 0.14543 0.00652 -0.09879 31 1PZ -0.26473 -0.04014 0.28358 -0.02123 -0.17993 32 14 H 1S 0.00573 -0.09708 0.01210 -0.07273 -0.01732 33 15 H 1S -0.04120 0.00906 0.00710 -0.00188 0.02126 34 16 H 1S 0.04137 0.00841 0.00711 0.00183 -0.02124 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19365 0.20969 0.21010 0.21629 1 1 C 1S 0.01090 0.00311 0.20531 -0.02400 0.01631 2 1PX 0.00016 0.01144 0.06619 0.17252 0.00056 3 1PY 0.02358 -0.00177 0.62747 0.02481 -0.01612 4 1PZ 0.00049 -0.00455 0.02822 -0.39910 -0.04780 5 2 H 1S 0.00325 -0.00747 0.16841 -0.36484 -0.06347 6 3 H 1S 0.00906 0.00541 0.16343 0.41322 0.02802 7 4 C 1S -0.01087 0.00309 -0.20501 -0.02589 0.01620 8 1PX -0.00025 0.01141 -0.07002 0.17182 0.00048 9 1PY 0.02360 0.00196 0.62751 -0.01784 0.01635 10 1PZ -0.00048 -0.00453 -0.02382 -0.39949 -0.04777 11 5 H 1S -0.00907 0.00534 -0.16748 0.41161 0.02801 12 6 H 1S -0.00330 -0.00750 -0.16492 -0.36656 -0.06347 13 7 C 1S -0.14336 0.07228 0.00613 0.02413 -0.24221 14 1PX -0.05815 -0.29674 -0.00653 -0.00119 0.07269 15 1PY 0.56914 0.06177 -0.03709 0.01706 -0.15061 16 1PZ 0.04729 0.29529 -0.00638 0.00453 -0.06981 17 8 H 1S -0.11077 0.31071 0.01456 -0.02074 0.16613 18 9 C 1S 0.14338 0.07205 -0.00630 0.02416 -0.24176 19 1PX 0.05618 -0.29667 0.00671 -0.00118 0.07188 20 1PY 0.56930 -0.06281 -0.03694 -0.01748 0.15081 21 1PZ -0.04743 0.29508 0.00630 0.00465 -0.06957 22 10 H 1S 0.11082 0.31076 -0.01449 -0.02089 0.16611 23 11 C 1S 0.03959 -0.14402 -0.02915 -0.01890 0.14531 24 1PX 0.12959 -0.22017 -0.00102 -0.00916 0.10839 25 1PY 0.22616 -0.08959 0.00207 -0.04004 0.40413 26 1PZ -0.02701 0.31175 -0.00550 -0.01828 0.08005 27 12 H 1S -0.07526 -0.20579 0.01946 0.03875 -0.28625 28 13 C 1S -0.03958 -0.14407 0.02931 -0.01852 0.14559 29 1PX -0.13039 -0.22039 0.00112 -0.00923 0.11012 30 1PY 0.22576 0.08897 0.00178 0.04006 -0.40382 31 1PZ 0.02707 0.31196 0.00558 -0.01837 0.07977 32 14 H 1S 0.07518 -0.20589 -0.01971 0.03864 -0.28602 33 15 H 1S -0.24692 0.04560 -0.02649 -0.02845 0.29805 34 16 H 1S 0.24691 0.04553 0.02668 -0.02810 0.29821 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22492 0.22901 0.23495 0.23825 1 1 C 1S -0.00714 0.08910 0.09912 0.47079 -0.02690 2 1PX 0.01917 -0.03854 -0.02235 -0.13192 -0.00488 3 1PY -0.00763 0.02374 -0.06798 0.03077 -0.04030 4 1PZ 0.00285 0.01455 -0.01951 0.06228 0.02907 5 2 H 1S 0.00449 -0.03601 -0.10342 -0.25311 0.01889 6 3 H 1S 0.00303 -0.07174 -0.07822 -0.40768 -0.02313 7 4 C 1S 0.00713 -0.08908 0.09933 -0.47075 0.02690 8 1PX -0.01922 0.03846 -0.02260 0.13187 0.00498 9 1PY -0.00771 0.02390 0.06787 0.03131 -0.04024 10 1PZ -0.00264 -0.01451 -0.01964 -0.06233 -0.02906 11 5 H 1S -0.00321 0.07171 -0.07822 0.40771 0.02307 12 6 H 1S -0.00428 0.03601 -0.10367 0.25302 -0.01885 13 7 C 1S -0.35218 0.34011 -0.00601 -0.07377 0.15143 14 1PX 0.24854 0.13175 0.05834 -0.04260 -0.07815 15 1PY -0.03067 -0.05520 -0.03318 -0.00488 -0.28461 16 1PZ -0.17383 -0.15567 -0.08058 0.07046 0.10169 17 8 H 1S 0.04829 -0.39967 -0.05196 0.11435 0.11027 18 9 C 1S 0.35249 -0.34023 -0.00641 0.07381 -0.15149 19 1PX -0.24868 -0.13167 0.05821 0.04263 0.07913 20 1PY -0.03164 -0.05551 0.03310 -0.00477 -0.28436 21 1PZ 0.17398 0.15573 -0.08040 -0.07045 -0.10152 22 10 H 1S -0.04835 0.39985 -0.05165 -0.11437 -0.11019 23 11 C 1S -0.21353 0.16667 0.39958 0.00834 -0.18672 24 1PX -0.23219 -0.01969 -0.04575 0.01076 0.05027 25 1PY -0.03932 0.11580 -0.14266 -0.01533 0.36992 26 1PZ 0.34126 0.15108 0.14482 0.01121 0.00764 27 12 H 1S -0.20121 -0.31400 -0.32117 0.00303 0.02478 28 13 C 1S 0.21332 -0.16691 0.39966 -0.00818 0.18647 29 1PX 0.23190 0.01927 -0.04610 -0.01078 -0.05140 30 1PY -0.03815 0.11577 0.14285 -0.01525 0.36962 31 1PZ -0.34136 -0.15140 0.14478 -0.01112 -0.00788 32 14 H 1S 0.20145 0.31435 -0.32110 -0.00316 -0.02455 33 15 H 1S -0.14875 -0.00133 -0.38463 -0.00007 -0.43410 34 16 H 1S 0.14836 0.00150 -0.38436 -0.00014 0.43438 31 32 33 34 V V V V Eigenvalues -- 0.23972 0.24446 0.24461 0.24928 1 1 C 1S -0.04522 0.10479 -0.35995 0.06497 2 1PX 0.00371 0.16447 0.05046 0.01037 3 1PY 0.03332 0.00786 0.27298 -0.01634 4 1PZ 0.00755 -0.45081 0.05107 0.00106 5 2 H 1S 0.04582 -0.42345 0.37747 -0.05692 6 3 H 1S 0.04092 0.27368 0.32928 -0.05614 7 4 C 1S -0.04517 -0.11029 -0.35840 -0.06462 8 1PX 0.00387 -0.16360 0.05396 -0.01037 9 1PY -0.03328 0.00273 -0.27284 -0.01609 10 1PZ 0.00739 0.45150 0.04390 -0.00114 11 5 H 1S 0.04097 -0.26855 0.33348 0.05579 12 6 H 1S 0.04566 0.42911 0.37096 0.05655 13 7 C 1S -0.29826 0.01273 0.01765 0.06275 14 1PX -0.06767 -0.00996 0.03871 0.19781 15 1PY -0.24350 -0.02361 0.01528 0.05235 16 1PZ 0.12832 0.01377 -0.02896 -0.26125 17 8 H 1S 0.39646 0.01057 -0.05172 -0.28369 18 9 C 1S -0.29812 -0.01254 0.01766 -0.06278 19 1PX -0.06851 0.01065 0.03839 -0.19815 20 1PY 0.24339 -0.02373 -0.01479 0.05180 21 1PZ 0.12807 -0.01421 -0.02841 0.26122 22 10 H 1S 0.39629 -0.01128 -0.05115 0.28377 23 11 C 1S 0.09242 0.00208 0.10153 -0.31177 24 1PX 0.12698 0.00424 -0.04630 0.02382 25 1PY -0.14311 0.02438 0.01110 -0.08966 26 1PZ -0.22863 0.01082 0.05683 -0.17364 27 12 H 1S 0.17202 -0.01698 -0.12817 0.38455 28 13 C 1S 0.09243 -0.00033 0.10188 0.31155 29 1PX 0.12635 -0.00503 -0.04620 -0.02330 30 1PY 0.14337 0.02429 -0.01159 -0.08962 31 1PZ -0.22870 -0.01000 0.05719 0.17357 32 14 H 1S 0.17192 0.01496 -0.12875 -0.38427 33 15 H 1S -0.19917 -0.02490 -0.06150 -0.10414 34 16 H 1S -0.19922 0.02371 -0.06166 0.10424 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11902 2 1PX -0.01104 1.02281 3 1PY -0.05839 0.00968 1.02278 4 1PZ -0.00611 -0.03905 0.00806 1.11570 5 2 H 1S 0.55446 0.14518 -0.39598 -0.69525 0.85614 6 3 H 1S 0.55475 -0.38311 -0.39952 0.59500 -0.01060 7 4 C 1S 0.30556 0.07312 0.49443 0.03049 -0.00744 8 1PX 0.07476 0.66177 -0.04963 0.22475 -0.01684 9 1PY -0.49422 0.05389 -0.64641 0.02010 0.01200 10 1PZ 0.03004 0.22477 -0.02006 0.19353 0.00266 11 5 H 1S -0.00970 -0.01899 -0.01503 -0.01897 0.07692 12 6 H 1S -0.00745 -0.01682 -0.01205 0.00263 -0.02616 13 7 C 1S -0.00625 -0.01329 0.00010 -0.00548 0.00161 14 1PX 0.03930 0.21622 -0.02896 0.08629 -0.00248 15 1PY 0.00585 0.02360 -0.00580 0.01125 0.00098 16 1PZ 0.02946 0.17257 -0.02435 0.06741 -0.00104 17 8 H 1S 0.00346 0.00329 -0.00006 0.00160 0.00308 18 9 C 1S -0.00181 -0.00221 0.00067 0.00572 0.00072 19 1PX 0.02102 -0.00767 -0.02389 0.00272 0.02820 20 1PY -0.00425 -0.00050 0.00594 -0.00784 -0.00423 21 1PZ 0.02368 -0.01318 -0.02099 0.00325 0.02076 22 10 H 1S 0.00420 0.02527 -0.00138 0.00859 0.00670 23 11 C 1S 0.01369 0.13449 -0.01920 0.04800 0.00668 24 1PX -0.10895 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6 H 1S -0.01060 0.85613 13 7 C 1S 0.00802 0.00072 1.10056 14 1PX 0.03158 0.02826 0.05273 1.00950 15 1PY 0.00801 0.00435 0.02908 0.02696 0.99317 16 1PZ 0.03351 0.02081 -0.03462 -0.00518 -0.02304 17 8 H 1S 0.00014 0.00670 0.56720 0.42481 0.38069 18 9 C 1S 0.00203 0.00161 0.28491 0.01739 -0.48754 19 1PX -0.00865 -0.00246 0.01574 0.36971 -0.01181 20 1PY 0.00210 -0.00099 0.48761 0.01535 -0.64803 21 1PZ -0.00719 -0.00103 0.03080 0.24249 -0.01593 22 10 H 1S 0.00246 0.00308 -0.01954 -0.00767 0.01993 23 11 C 1S 0.00896 0.00882 -0.00277 -0.00710 0.00747 24 1PX -0.03438 -0.03344 -0.00238 0.00220 0.02562 25 1PY 0.01410 0.01336 -0.01312 -0.01880 0.01554 26 1PZ -0.02080 -0.01845 -0.00890 -0.01476 -0.00072 27 12 H 1S 0.00586 0.00253 -0.01653 -0.03884 0.01701 28 13 C 1S -0.00044 0.00668 0.29852 -0.36447 0.23827 29 1PX -0.02489 -0.01393 0.33438 0.19553 0.30712 30 1PY -0.00044 -0.00274 -0.25561 0.34461 -0.06552 31 1PZ -0.01252 -0.01083 -0.27036 0.51688 -0.17994 32 14 H 1S 0.00610 0.00104 0.00167 0.02994 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-0.07404 0.80660 34 16 H 1S -0.10541 -0.00634 0.01342 -0.01321 -0.00998 31 32 33 34 31 1PZ 1.07116 32 14 H 1S 0.70777 0.85080 33 15 H 1S -0.10569 -0.00635 0.86534 34 16 H 1S -0.00218 0.00059 0.00219 0.86533 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11902 2 1PX 0.00000 1.02281 3 1PY 0.00000 0.00000 1.02278 4 1PZ 0.00000 0.00000 0.00000 1.11570 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85614 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.86254 7 4 C 1S 0.00000 1.11901 8 1PX 0.00000 0.00000 1.02288 9 1PY 0.00000 0.00000 0.00000 1.02273 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.11573 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86255 12 6 H 1S 0.00000 0.85613 13 7 C 1S 0.00000 0.00000 1.10056 14 1PX 0.00000 0.00000 0.00000 1.00950 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99317 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.05072 17 8 H 1S 0.00000 0.86249 18 9 C 1S 0.00000 0.00000 1.10056 19 1PX 0.00000 0.00000 0.00000 1.00962 20 1PY 0.00000 0.00000 0.00000 0.00000 0.99300 21 1PZ 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PZ 1.05066 22 10 H 1S 0.00000 0.86250 23 11 C 1S 0.00000 0.00000 1.12398 24 1PX 0.00000 0.00000 0.00000 0.98525 25 1PY 0.00000 0.00000 0.00000 0.00000 1.08814 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.07115 27 12 H 1S 0.00000 0.85078 28 13 C 1S 0.00000 0.00000 1.12398 29 1PX 0.00000 0.00000 0.00000 0.98514 30 1PY 0.00000 0.00000 0.00000 0.00000 1.08812 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PZ 1.07116 32 14 H 1S 0.00000 0.85080 33 15 H 1S 0.00000 0.00000 0.86534 34 16 H 1S 0.00000 0.00000 0.00000 0.86533 Gross orbital populations: 1 1 1 C 1S 1.11902 2 1PX 1.02281 3 1PY 1.02278 4 1PZ 1.11570 5 2 H 1S 0.85614 6 3 H 1S 0.86254 7 4 C 1S 1.11901 8 1PX 1.02288 9 1PY 1.02273 10 1PZ 1.11573 11 5 H 1S 0.86255 12 6 H 1S 0.85613 13 7 C 1S 1.10056 14 1PX 1.00950 15 1PY 0.99317 16 1PZ 1.05072 17 8 H 1S 0.86249 18 9 C 1S 1.10056 19 1PX 1.00962 20 1PY 0.99300 21 1PZ 1.05066 22 10 H 1S 0.86250 23 11 C 1S 1.12398 24 1PX 0.98525 25 1PY 1.08814 26 1PZ 1.07115 27 12 H 1S 0.85078 28 13 C 1S 1.12398 29 1PX 0.98514 30 1PY 1.08812 31 1PZ 1.07116 32 14 H 1S 0.85080 33 15 H 1S 0.86534 34 16 H 1S 0.86533 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280314 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856137 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862544 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280365 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862549 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856130 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.153956 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862492 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.153841 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862499 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.268513 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850780 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.268404 0.000000 0.000000 0.000000 14 H 0.000000 0.850801 0.000000 0.000000 15 H 0.000000 0.000000 0.865341 0.000000 16 H 0.000000 0.000000 0.000000 0.865332 Mulliken charges: 1 1 C -0.280314 2 H 0.143863 3 H 0.137456 4 C -0.280365 5 H 0.137451 6 H 0.143870 7 C -0.153956 8 H 0.137508 9 C -0.153841 10 H 0.137501 11 C -0.268513 12 H 0.149220 13 C -0.268404 14 H 0.149199 15 H 0.134659 16 H 0.134668 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001004 4 C 0.000956 7 C -0.016448 9 C -0.016341 11 C 0.015374 13 C 0.015453 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5314 Y= -0.0007 Z= 0.1479 Tot= 0.5516 N-N= 1.440468792132D+02 E-N=-2.461436713642D+02 KE=-2.102704654121D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057664 -1.075209 2 O -0.952667 -0.971429 3 O -0.926213 -0.941256 4 O -0.805971 -0.818329 5 O -0.751847 -0.777569 6 O -0.656494 -0.680200 7 O -0.619266 -0.613091 8 O -0.588270 -0.586499 9 O -0.530482 -0.499584 10 O -0.512340 -0.489799 11 O -0.501747 -0.505150 12 O -0.462267 -0.453800 13 O -0.461055 -0.480599 14 O -0.440241 -0.447726 15 O -0.429253 -0.457700 16 O -0.327546 -0.360852 17 O -0.325338 -0.354730 18 V 0.017308 -0.260074 19 V 0.030669 -0.254558 20 V 0.098255 -0.218325 21 V 0.184948 -0.168037 22 V 0.193650 -0.188130 23 V 0.209692 -0.151710 24 V 0.210103 -0.237056 25 V 0.216288 -0.211611 26 V 0.218221 -0.178908 27 V 0.224916 -0.243691 28 V 0.229009 -0.244547 29 V 0.234950 -0.245868 30 V 0.238251 -0.189007 31 V 0.239725 -0.207085 32 V 0.244458 -0.201742 33 V 0.244614 -0.228604 34 V 0.249275 -0.209646 Total kinetic energy from orbitals=-2.102704654121D+01 1|1| IMPERIAL COLLEGE-CHWS-141|FTS|RPM6|ZDO|C6H10|SJP115|10-Mar-2018|0 ||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-1.4282482617,0.74608959 23,0.2421172321|H,-1.2514920774,1.2902989424,1.1619992285|H,-1.9266295 695,1.3233020292,-0.5265590454|C,-1.4817469191,-0.6346472463,0.2397166 939|H,-2.0231868844,-1.1688071347,-0.5309701378|H,-1.3480524345,-1.194 0964473,1.1577327561|C,1.2320295198,-0.753972599,0.2960153062|H,1.7906 015879,-1.2941703201,1.0599289776|C,1.2866820387,0.6560407264,0.297618 7298|H,1.8857150367,1.1496618082,1.0623932605|C,0.4411761371,1.3949573 995,-0.5041855413|H,0.1197983709,1.0380989766,-1.4777228079|C,0.332292 6157,-1.4234969255,-0.5077766036|H,0.0403291111,-1.0407391404,-1.48075 53317|H,0.176431334,-2.4888278535,-0.4013121594|H,0.3681373948,2.46889 8192,-0.3952995576||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RM SD=8.145e-009|RMSF=2.238e-005|Dipole=-0.2083632,0.0080732,-0.0600831|P G=C01 [X(C6H10)]||@ The mind is not a vessel to be filled but a fire to be kindled. -- Plutarch Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 10 16:40:06 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.4282482617,0.7460895923,0.2421172321 H,0,-1.2514920774,1.2902989424,1.1619992285 H,0,-1.9266295695,1.3233020292,-0.5265590454 C,0,-1.4817469191,-0.6346472463,0.2397166939 H,0,-2.0231868844,-1.1688071347,-0.5309701378 H,0,-1.3480524345,-1.1940964473,1.1577327561 C,0,1.2320295198,-0.753972599,0.2960153062 H,0,1.7906015879,-1.2941703201,1.0599289776 C,0,1.2866820387,0.6560407264,0.2976187298 H,0,1.8857150367,1.1496618082,1.0623932605 C,0,0.4411761371,1.3949573995,-0.5041855413 H,0,0.1197983709,1.0380989766,-1.4777228079 C,0,0.3322926157,-1.4234969255,-0.5077766036 H,0,0.0403291111,-1.0407391404,-1.4807553317 H,0,0.176431334,-2.4888278535,-0.4013121594 H,0,0.3681373948,2.468898192,-0.3952995576 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0833 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0828 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3818 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1149 calculate D2E/DX2 analytically ! ! R5 R(1,12) 2.3323 calculate D2E/DX2 analytically ! ! R6 R(3,12) 2.2746 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0828 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.0833 calculate D2E/DX2 analytically ! ! R9 R(4,13) 2.1147 calculate D2E/DX2 analytically ! ! R10 R(4,14) 2.3327 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.0897 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.4111 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.3798 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0897 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.3798 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0855 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.0819 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.0856 calculate D2E/DX2 analytically ! ! R19 R(13,15) 1.0819 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.2116 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.6483 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 90.074 calculate D2E/DX2 analytically ! ! A4 A(2,1,12) 117.0623 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 120.9057 calculate D2E/DX2 analytically ! ! A6 A(3,1,11) 89.5868 calculate D2E/DX2 analytically ! ! A7 A(4,1,11) 109.8884 calculate D2E/DX2 analytically ! ! A8 A(4,1,12) 98.5995 calculate D2E/DX2 analytically ! ! A9 A(1,4,5) 120.9001 calculate D2E/DX2 analytically ! ! A10 A(1,4,6) 120.6489 calculate D2E/DX2 analytically ! ! A11 A(1,4,13) 109.8866 calculate D2E/DX2 analytically ! ! A12 A(1,4,14) 98.6253 calculate D2E/DX2 analytically ! ! A13 A(5,4,6) 114.211 calculate D2E/DX2 analytically ! ! A14 A(5,4,13) 89.6181 calculate D2E/DX2 analytically ! ! A15 A(5,4,14) 73.4677 calculate D2E/DX2 analytically ! ! A16 A(6,4,13) 90.0591 calculate D2E/DX2 analytically ! ! A17 A(6,4,14) 117.0368 calculate D2E/DX2 analytically ! ! A18 A(8,7,9) 118.3412 calculate D2E/DX2 analytically ! ! A19 A(8,7,13) 120.1388 calculate D2E/DX2 analytically ! ! A20 A(9,7,13) 120.716 calculate D2E/DX2 analytically ! ! A21 A(7,9,10) 118.343 calculate D2E/DX2 analytically ! ! A22 A(7,9,11) 120.7131 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 120.1406 calculate D2E/DX2 analytically ! ! A24 A(1,11,9) 99.9212 calculate D2E/DX2 analytically ! ! A25 A(1,11,16) 102.0849 calculate D2E/DX2 analytically ! ! A26 A(9,11,12) 121.7707 calculate D2E/DX2 analytically ! ! A27 A(9,11,16) 120.9622 calculate D2E/DX2 analytically ! ! A28 A(12,11,16) 113.3649 calculate D2E/DX2 analytically ! ! A29 A(3,12,11) 81.3798 calculate D2E/DX2 analytically ! ! A30 A(4,13,7) 99.9302 calculate D2E/DX2 analytically ! ! A31 A(4,13,15) 102.0611 calculate D2E/DX2 analytically ! ! A32 A(7,13,14) 121.7636 calculate D2E/DX2 analytically ! ! A33 A(7,13,15) 120.9575 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 113.3681 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 155.5481 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0186 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,13) -102.4332 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,14) -128.6122 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) 0.0029 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) -155.5266 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,13) 102.0216 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,14) 75.8426 calculate D2E/DX2 analytically ! ! D9 D(11,1,4,5) -101.9803 calculate D2E/DX2 analytically ! ! D10 D(11,1,4,6) 102.4903 calculate D2E/DX2 analytically ! ! D11 D(11,1,4,13) 0.0384 calculate D2E/DX2 analytically ! ! D12 D(11,1,4,14) -26.1406 calculate D2E/DX2 analytically ! ! D13 D(12,1,4,5) -75.8101 calculate D2E/DX2 analytically ! ! D14 D(12,1,4,6) 128.6604 calculate D2E/DX2 analytically ! ! D15 D(12,1,4,13) 26.2086 calculate D2E/DX2 analytically ! ! D16 D(12,1,4,14) 0.0296 calculate D2E/DX2 analytically ! ! D17 D(2,1,11,9) 70.7587 calculate D2E/DX2 analytically ! ! D18 D(2,1,11,16) -54.101 calculate D2E/DX2 analytically ! ! D19 D(3,1,11,9) -175.0296 calculate D2E/DX2 analytically ! ! D20 D(3,1,11,16) 60.1107 calculate D2E/DX2 analytically ! ! D21 D(4,1,11,9) -52.0999 calculate D2E/DX2 analytically ! ! D22 D(4,1,11,16) -176.9596 calculate D2E/DX2 analytically ! ! D23 D(11,3,12,1) 49.9533 calculate D2E/DX2 analytically ! ! D24 D(1,4,13,7) 52.0385 calculate D2E/DX2 analytically ! ! D25 D(1,4,13,15) 176.8879 calculate D2E/DX2 analytically ! ! D26 D(5,4,13,7) 174.975 calculate D2E/DX2 analytically ! ! D27 D(5,4,13,15) -60.1756 calculate D2E/DX2 analytically ! ! D28 D(6,4,13,7) -70.8139 calculate D2E/DX2 analytically ! ! D29 D(6,4,13,15) 54.0356 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,10) 0.0299 calculate D2E/DX2 analytically ! ! D31 D(8,7,9,11) -169.7206 calculate D2E/DX2 analytically ! ! D32 D(13,7,9,10) 169.776 calculate D2E/DX2 analytically ! ! D33 D(13,7,9,11) 0.0255 calculate D2E/DX2 analytically ! ! D34 D(8,7,13,4) 109.9228 calculate D2E/DX2 analytically ! ! D35 D(8,7,13,14) -156.9728 calculate D2E/DX2 analytically ! ! D36 D(8,7,13,15) -0.7107 calculate D2E/DX2 analytically ! ! D37 D(9,7,13,4) -59.6396 calculate D2E/DX2 analytically ! ! D38 D(9,7,13,14) 33.4648 calculate D2E/DX2 analytically ! ! D39 D(9,7,13,15) -170.273 calculate D2E/DX2 analytically ! ! D40 D(7,9,11,1) 59.6108 calculate D2E/DX2 analytically ! ! D41 D(7,9,11,12) -33.4444 calculate D2E/DX2 analytically ! ! D42 D(7,9,11,16) 170.2692 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,1) -109.956 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,12) 156.9887 calculate D2E/DX2 analytically ! ! D45 D(10,9,11,16) 0.7024 calculate D2E/DX2 analytically ! ! D46 D(9,11,12,3) 122.722 calculate D2E/DX2 analytically ! ! D47 D(16,11,12,3) -79.3435 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 -1.428248 0.746090 0.242117 2 1 0 -1.251492 1.290299 1.161999 3 1 0 -1.926630 1.323302 -0.526559 4 6 0 -1.481747 -0.634647 0.239717 5 1 0 -2.023187 -1.168807 -0.530970 6 1 0 -1.348052 -1.194096 1.157733 7 6 0 1.232030 -0.753973 0.296015 8 1 0 1.790602 -1.294170 1.059929 9 6 0 1.286682 0.656041 0.297619 10 1 0 1.885715 1.149662 1.062393 11 6 0 0.441176 1.394957 -0.504186 12 1 0 0.119798 1.038099 -1.477723 13 6 0 0.332293 -1.423497 -0.507777 14 1 0 0.040329 -1.040739 -1.480755 15 1 0 0.176431 -2.488828 -0.401312 16 1 0 0.368137 2.468898 -0.395300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083323 0.000000 3 H 1.082784 1.818826 0.000000 4 C 1.381775 2.146868 2.149108 0.000000 5 H 2.149057 3.083644 2.493983 1.082794 0.000000 6 H 2.146883 2.486275 3.083648 1.083333 1.818836 7 C 3.054533 3.331194 3.868957 2.716982 3.384143 8 H 3.897752 3.993023 4.815175 3.437439 4.134206 9 C 2.716990 2.755316 3.383767 3.055066 3.869349 10 H 3.437743 3.141937 4.133871 3.898763 4.815975 11 C 2.114886 2.377446 2.368995 2.893150 3.556219 12 H 2.332288 2.985327 2.274625 2.883162 3.218565 13 C 2.892914 3.558260 3.556401 2.114656 2.369322 14 H 2.884054 3.753224 3.219955 2.332734 2.275212 15 H 3.667927 4.331825 4.355558 2.568747 2.568577 16 H 2.569313 2.537218 2.568185 3.668421 4.355426 6 7 8 9 10 6 H 0.000000 7 C 2.755556 0.000000 8 H 3.141772 1.089670 0.000000 9 C 3.332361 1.411073 2.153689 0.000000 10 H 3.994940 2.153709 2.445684 1.089671 0.000000 11 C 3.559004 2.425628 3.390990 1.379771 2.145002 12 H 3.752720 2.755853 3.830240 2.158570 3.095658 13 C 2.376995 1.379808 2.145015 2.425695 3.391121 14 H 2.985421 2.158541 3.095603 2.755916 3.830262 15 H 2.535942 2.147155 2.483541 3.407544 4.278164 16 H 4.332984 3.407510 4.278058 2.147164 2.483605 11 12 13 14 15 11 C 0.000000 12 H 1.085544 0.000000 13 C 2.820559 2.654318 0.000000 14 H 2.654616 2.080359 1.085557 0.000000 15 H 3.894157 3.687964 1.081923 1.811265 0.000000 16 H 1.081915 1.811215 3.894185 3.688255 4.961435 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 -1.455344 -0.693040 -0.254343 2 1 0 -1.290442 -1.244618 -1.172035 3 1 0 -1.981792 -1.250400 0.510264 4 6 0 -1.457677 0.688733 -0.253760 5 1 0 -1.986001 1.243580 0.511394 6 1 0 -1.294939 1.241653 -1.171043 7 6 0 1.259059 0.707401 -0.285176 8 1 0 1.844239 1.225549 -1.044431 9 6 0 1.261453 -0.703670 -0.284923 10 1 0 1.848776 -1.220131 -1.043673 11 6 0 0.381839 -1.409724 0.509769 12 1 0 0.064989 -1.039943 1.479962 13 6 0 0.377410 1.410832 0.509652 14 1 0 0.062559 1.040414 1.480267 15 1 0 0.262103 2.481065 0.400734 16 1 0 0.270069 -2.480364 0.401246 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991473 3.8661076 2.4555856 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.750201542170 -1.309655838140 -0.480638422888 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 -2.438582617162 -2.351986503586 -2.214825402792 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -3.745044849583 -2.362912639997 0.964259347109 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -2.754610787828 1.301516490569 -0.479537664481 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -3.752998693189 2.350024883595 0.966394191217 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 -2.447079691579 2.346383968870 -2.212949901438 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 C7 Shell 7 SP 6 bf 13 - 16 2.379276469683 1.336794740126 -0.538904332727 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 H8 Shell 8 S 6 bf 17 - 17 3.485107294122 2.315951224521 -1.973687694196 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 18 - 21 2.383801339577 -1.329742924937 -0.538425645298 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 22 - 22 3.493680448008 -2.305712752624 -1.972256450466 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 0.721571592395 -2.663992018205 0.963323744088 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 0.122811686649 -1.965207099416 2.796722756184 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 C13 Shell 13 SP 6 bf 28 - 31 0.713201097656 2.666085532126 0.963102587723 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 H14 Shell 14 S 6 bf 32 - 32 0.118219499523 1.966098448032 2.797299568748 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 0.495302107850 4.688532687367 0.757277563183 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 0.510355799485 -4.687208105996 0.758244423951 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 144.0468792132 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ts_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860225966 A.U. after 2 cycles NFock= 1 Conv=0.21D-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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.42D-04 Max=8.92D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.46D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.56D-07 Max=1.97D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=4.51D-08 Max=4.25D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=8.60D-09 Max=9.44D-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 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46105 -0.44024 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32534 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09826 0.18495 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23972 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75185 1 1 C 1S 0.27705 0.50613 -0.11951 -0.12812 -0.40897 2 1PX 0.04583 -0.04507 -0.03292 0.05750 0.03643 3 1PY 0.06292 0.14396 0.08507 -0.08305 0.27849 4 1PZ 0.01260 -0.00503 -0.01093 0.06219 0.00328 5 2 H 1S 0.11893 0.19659 -0.08212 -0.05949 -0.27192 6 3 H 1S 0.11322 0.21065 -0.07943 -0.01906 -0.28971 7 4 C 1S 0.27704 0.50620 0.11922 -0.12801 0.40901 8 1PX 0.04604 -0.04457 0.03272 0.05725 -0.03742 9 1PY -0.06278 -0.14406 0.08527 0.08327 0.27836 10 1PZ 0.01253 -0.00514 0.01093 0.06222 -0.00308 11 5 H 1S 0.11321 0.21070 0.07925 -0.01903 0.28970 12 6 H 1S 0.11893 0.19665 0.08205 -0.05939 0.27195 13 7 C 1S 0.42076 -0.30397 0.28792 -0.26961 -0.18318 14 1PX -0.08905 -0.01600 -0.08343 -0.15021 -0.01578 15 1PY -0.06866 0.06949 0.20452 0.20371 -0.12119 16 1PZ 0.05901 -0.01160 0.06468 0.17735 -0.00871 17 8 H 1S 0.13872 -0.12360 0.13522 -0.18305 -0.11908 18 9 C 1S 0.42077 -0.30415 -0.28774 -0.26957 0.18326 19 1PX -0.08931 -0.01571 0.08279 -0.14958 0.01627 20 1PY 0.06838 -0.06942 0.20479 -0.20418 -0.12113 21 1PZ 0.05897 -0.01161 -0.06470 0.17739 0.00870 22 10 H 1S 0.13872 -0.12369 -0.13515 -0.18303 0.11917 23 11 C 1S 0.34936 -0.08943 -0.47054 0.36872 0.04131 24 1PX 0.04131 -0.11779 -0.05601 -0.05837 0.16478 25 1PY 0.09853 -0.04000 0.01104 -0.08502 0.02330 26 1PZ -0.05784 0.03551 0.05753 0.12102 -0.05071 27 12 H 1S 0.16157 -0.00773 -0.17523 0.23630 -0.03406 28 13 C 1S 0.34934 -0.08915 0.47063 0.36866 -0.04137 29 1PX 0.04160 -0.11789 0.05603 -0.05860 -0.16482 30 1PY -0.09839 0.03964 0.01120 0.08485 0.02284 31 1PZ -0.05783 0.03546 -0.05757 0.12101 0.05070 32 14 H 1S 0.16153 -0.00769 0.17526 0.23628 0.03395 33 15 H 1S 0.12145 -0.01621 0.22682 0.21650 0.00735 34 16 H 1S 0.12144 -0.01636 -0.22678 0.21654 -0.00732 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 1 1 C 1S -0.14385 0.01041 -0.00304 -0.02078 0.02204 2 1PX 0.03163 -0.00545 -0.20014 0.11026 0.11469 3 1PY 0.09375 -0.09564 -0.04520 -0.19056 0.56160 4 1PZ 0.04985 -0.13634 0.42612 -0.22204 -0.02976 5 2 H 1S -0.12483 0.11915 -0.24207 0.19872 -0.17001 6 3 H 1S -0.07763 -0.02115 0.28216 -0.07454 -0.25525 7 4 C 1S 0.14381 0.01033 -0.00306 -0.02076 0.02208 8 1PX -0.03203 -0.00573 -0.20024 0.10959 0.11661 9 1PY 0.09362 0.09568 0.04415 0.19115 -0.56118 10 1PZ -0.04959 -0.13632 0.42619 -0.22193 -0.03012 11 5 H 1S 0.07770 -0.02128 0.28215 -0.07457 -0.25517 12 6 H 1S 0.12469 0.11916 -0.24208 0.19876 -0.17010 13 7 C 1S 0.28062 0.00138 0.02503 -0.01991 -0.01972 14 1PX 0.07015 0.12973 0.20770 0.18691 0.14001 15 1PY 0.16670 0.29744 -0.03767 -0.28583 0.05543 16 1PZ -0.11748 -0.23168 -0.13230 -0.16015 -0.07057 17 8 H 1S 0.25962 0.24393 0.13827 0.04722 0.10202 18 9 C 1S -0.28057 0.00135 0.02507 -0.01990 -0.01983 19 1PX -0.07077 0.13076 0.20766 0.18596 0.14061 20 1PY 0.16656 -0.29706 0.03829 0.28639 -0.05501 21 1PZ 0.11730 -0.23152 -0.13240 -0.16016 -0.07100 22 10 H 1S -0.25958 0.24388 0.13840 0.04720 0.10238 23 11 C 1S 0.23979 0.06014 -0.00931 -0.00420 0.02872 24 1PX -0.14981 0.01616 -0.08305 -0.24100 -0.00980 25 1PY -0.11938 -0.34622 -0.09890 -0.04847 -0.04958 26 1PZ 0.25298 -0.15527 0.15871 0.30671 0.14782 27 12 H 1S 0.24391 -0.14806 0.10455 0.23686 0.10511 28 13 C 1S -0.23982 0.06009 -0.00916 -0.00426 0.02885 29 1PX 0.15001 0.01497 -0.08321 -0.24101 -0.00970 30 1PY -0.11897 0.34623 0.09863 0.04786 0.04849 31 1PZ -0.25302 -0.15543 0.15887 0.30675 0.14801 32 14 H 1S -0.24392 -0.14809 0.10468 0.23679 0.10551 33 15 H 1S -0.18743 0.26313 0.05774 0.03528 0.03350 34 16 H 1S 0.18744 0.26313 0.05774 0.03526 0.03430 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46227 -0.46105 -0.44024 -0.42925 1 1 C 1S 0.02232 0.01008 0.00114 0.00362 -0.00035 2 1PX 0.00004 -0.30343 0.11849 -0.16857 0.15853 3 1PY -0.00286 -0.03468 -0.00161 0.10831 0.00140 4 1PZ 0.04566 -0.18889 -0.27038 -0.04903 -0.37569 5 2 H 1S -0.02482 0.09118 0.20011 -0.03143 0.27937 6 3 H 1S 0.03468 0.02552 -0.20544 -0.00870 -0.28234 7 4 C 1S -0.02233 0.01005 -0.00107 0.00357 0.00035 8 1PX 0.00054 -0.30306 -0.11987 -0.16809 -0.15854 9 1PY -0.00415 0.03381 -0.00208 -0.10886 0.00056 10 1PZ -0.04534 -0.19025 0.26948 -0.04939 0.37569 11 5 H 1S -0.03524 0.02449 0.20556 -0.00894 0.28236 12 6 H 1S 0.02421 0.09224 -0.19965 -0.03122 -0.27935 13 7 C 1S -0.06371 0.02293 0.06560 0.04697 -0.02028 14 1PX 0.14278 0.28393 0.25170 0.04308 -0.14711 15 1PY 0.00427 0.18510 0.02635 -0.38705 0.00497 16 1PZ -0.20159 0.27657 -0.20617 0.19824 0.13782 17 8 H 1S 0.12706 0.05383 0.27279 -0.22233 -0.16210 18 9 C 1S 0.06363 0.02326 -0.06554 0.04692 0.02033 19 1PX -0.14285 0.28547 -0.25059 0.04136 0.14733 20 1PY 0.00383 -0.18412 0.02447 0.38728 0.00579 21 1PZ 0.20103 0.27601 0.20714 0.19841 -0.13742 22 10 H 1S -0.12683 0.05495 -0.27239 -0.22269 0.16187 23 11 C 1S 0.05078 -0.00706 0.05269 0.00577 -0.01050 24 1PX 0.08638 0.31246 0.11470 0.07480 -0.10618 25 1PY 0.48484 0.04715 -0.01110 -0.32978 0.05660 26 1PZ 0.11757 0.22720 -0.29397 -0.03749 0.23675 27 12 H 1S 0.18678 0.09180 -0.20011 -0.15867 0.18445 28 13 C 1S -0.05072 -0.00697 -0.05269 0.00571 0.01052 29 1PX -0.08840 0.31324 -0.11302 0.07352 0.10603 30 1PY 0.48460 -0.04544 -0.01170 0.33006 0.05731 31 1PZ -0.11759 0.22552 0.29524 -0.03724 -0.23685 32 14 H 1S -0.18661 0.09065 0.20070 -0.15837 -0.18468 33 15 H 1S 0.34740 -0.08455 -0.05403 0.26971 0.06277 34 16 H 1S -0.34729 -0.08516 0.05352 0.26972 -0.06241 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32534 0.01731 0.03067 0.09826 1 1 C 1S 0.02625 0.07486 0.04541 -0.07000 0.05842 2 1PX -0.21368 0.47942 0.21471 -0.48712 0.34848 3 1PY -0.02396 -0.09902 -0.04188 0.06945 -0.05572 4 1PZ -0.10731 0.18681 0.09110 -0.19696 0.14647 5 2 H 1S 0.07584 0.02281 0.04267 0.03128 -0.00192 6 3 H 1S 0.05228 0.00968 0.04852 0.04308 0.00080 7 4 C 1S -0.02494 0.07532 0.04526 0.07014 -0.05847 8 1PX 0.22209 0.47529 0.21341 0.48733 -0.34842 9 1PY -0.02148 0.10088 0.04239 0.07105 -0.05681 10 1PZ 0.11058 0.18483 0.09056 0.19711 -0.14646 11 5 H 1S -0.05203 0.01051 0.04857 -0.04298 -0.00083 12 6 H 1S -0.07549 0.02419 0.04281 -0.03123 0.00192 13 7 C 1S 0.00053 0.00638 -0.00428 0.01677 0.05365 14 1PX -0.20357 0.34362 -0.22923 0.34335 0.30379 15 1PY -0.03547 0.02276 -0.04776 0.00986 0.00349 16 1PZ -0.25148 0.29874 -0.20930 0.29218 0.29851 17 8 H 1S 0.05367 -0.00707 -0.03354 -0.01105 -0.00105 18 9 C 1S -0.00041 0.00635 -0.00423 -0.01676 -0.05366 19 1PX 0.20965 0.33978 -0.22861 -0.34376 -0.30362 20 1PY -0.03504 -0.02086 0.04689 0.00869 0.00234 21 1PZ 0.25680 0.29447 -0.20886 -0.29280 -0.29866 22 10 H 1S -0.05373 -0.00625 -0.03351 0.01089 0.00099 23 11 C 1S -0.05789 -0.04394 -0.08128 0.01814 -0.04918 24 1PX 0.46848 0.03126 0.47993 0.03079 0.34801 25 1PY -0.15946 -0.03684 -0.14377 0.00634 -0.09748 26 1PZ 0.26438 -0.04488 0.28394 0.02189 0.18006 27 12 H 1S -0.00747 -0.09703 0.01190 0.07276 0.01728 28 13 C 1S 0.05712 -0.04501 -0.08126 -0.01828 0.04930 29 1PX -0.46742 0.03925 0.47963 -0.02969 -0.34787 30 1PY -0.16041 0.03972 0.14543 0.00652 -0.09879 31 1PZ -0.26473 -0.04014 0.28358 -0.02123 -0.17993 32 14 H 1S 0.00573 -0.09708 0.01210 -0.07273 -0.01732 33 15 H 1S -0.04120 0.00906 0.00710 -0.00188 0.02126 34 16 H 1S 0.04137 0.00841 0.00711 0.00183 -0.02124 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19365 0.20969 0.21010 0.21629 1 1 C 1S 0.01090 0.00311 0.20531 -0.02400 0.01631 2 1PX 0.00016 0.01144 0.06619 0.17252 0.00056 3 1PY 0.02358 -0.00177 0.62747 0.02481 -0.01613 4 1PZ 0.00049 -0.00455 0.02822 -0.39910 -0.04780 5 2 H 1S 0.00325 -0.00747 0.16841 -0.36484 -0.06347 6 3 H 1S 0.00906 0.00541 0.16343 0.41322 0.02802 7 4 C 1S -0.01087 0.00309 -0.20501 -0.02589 0.01620 8 1PX -0.00025 0.01141 -0.07002 0.17182 0.00048 9 1PY 0.02360 0.00196 0.62751 -0.01784 0.01635 10 1PZ -0.00048 -0.00453 -0.02382 -0.39949 -0.04777 11 5 H 1S -0.00907 0.00534 -0.16748 0.41161 0.02801 12 6 H 1S -0.00330 -0.00750 -0.16492 -0.36656 -0.06347 13 7 C 1S -0.14336 0.07228 0.00613 0.02413 -0.24221 14 1PX -0.05815 -0.29674 -0.00653 -0.00119 0.07270 15 1PY 0.56914 0.06177 -0.03709 0.01706 -0.15061 16 1PZ 0.04729 0.29529 -0.00638 0.00453 -0.06981 17 8 H 1S -0.11077 0.31071 0.01456 -0.02074 0.16613 18 9 C 1S 0.14338 0.07205 -0.00630 0.02416 -0.24176 19 1PX 0.05618 -0.29667 0.00671 -0.00118 0.07188 20 1PY 0.56930 -0.06281 -0.03694 -0.01748 0.15081 21 1PZ -0.04743 0.29508 0.00630 0.00465 -0.06957 22 10 H 1S 0.11082 0.31076 -0.01449 -0.02089 0.16611 23 11 C 1S 0.03959 -0.14402 -0.02915 -0.01890 0.14531 24 1PX 0.12959 -0.22017 -0.00102 -0.00916 0.10839 25 1PY 0.22616 -0.08959 0.00207 -0.04004 0.40413 26 1PZ -0.02701 0.31175 -0.00550 -0.01828 0.08006 27 12 H 1S -0.07526 -0.20579 0.01946 0.03875 -0.28625 28 13 C 1S -0.03958 -0.14407 0.02931 -0.01852 0.14559 29 1PX -0.13039 -0.22039 0.00112 -0.00923 0.11012 30 1PY 0.22576 0.08897 0.00178 0.04006 -0.40382 31 1PZ 0.02707 0.31196 0.00558 -0.01837 0.07977 32 14 H 1S 0.07518 -0.20589 -0.01971 0.03864 -0.28602 33 15 H 1S -0.24692 0.04560 -0.02649 -0.02845 0.29805 34 16 H 1S 0.24691 0.04553 0.02668 -0.02810 0.29821 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22492 0.22901 0.23495 0.23825 1 1 C 1S -0.00714 0.08910 0.09912 0.47079 -0.02690 2 1PX 0.01917 -0.03854 -0.02235 -0.13192 -0.00488 3 1PY -0.00763 0.02374 -0.06798 0.03077 -0.04030 4 1PZ 0.00285 0.01455 -0.01951 0.06228 0.02907 5 2 H 1S 0.00449 -0.03601 -0.10342 -0.25311 0.01889 6 3 H 1S 0.00303 -0.07174 -0.07822 -0.40768 -0.02313 7 4 C 1S 0.00713 -0.08908 0.09933 -0.47075 0.02690 8 1PX -0.01922 0.03846 -0.02260 0.13187 0.00498 9 1PY -0.00771 0.02390 0.06787 0.03131 -0.04024 10 1PZ -0.00264 -0.01451 -0.01964 -0.06233 -0.02906 11 5 H 1S -0.00321 0.07171 -0.07822 0.40771 0.02307 12 6 H 1S -0.00428 0.03601 -0.10367 0.25302 -0.01885 13 7 C 1S -0.35218 0.34011 -0.00601 -0.07377 0.15143 14 1PX 0.24854 0.13175 0.05834 -0.04260 -0.07815 15 1PY -0.03067 -0.05520 -0.03318 -0.00488 -0.28461 16 1PZ -0.17383 -0.15567 -0.08058 0.07046 0.10169 17 8 H 1S 0.04829 -0.39967 -0.05196 0.11435 0.11027 18 9 C 1S 0.35249 -0.34023 -0.00641 0.07381 -0.15149 19 1PX -0.24868 -0.13167 0.05821 0.04263 0.07913 20 1PY -0.03164 -0.05551 0.03310 -0.00477 -0.28436 21 1PZ 0.17398 0.15573 -0.08040 -0.07045 -0.10152 22 10 H 1S -0.04835 0.39985 -0.05165 -0.11437 -0.11019 23 11 C 1S -0.21353 0.16667 0.39958 0.00834 -0.18672 24 1PX -0.23219 -0.01969 -0.04575 0.01076 0.05027 25 1PY -0.03932 0.11580 -0.14266 -0.01533 0.36992 26 1PZ 0.34126 0.15108 0.14482 0.01121 0.00764 27 12 H 1S -0.20121 -0.31400 -0.32117 0.00303 0.02478 28 13 C 1S 0.21332 -0.16691 0.39966 -0.00818 0.18647 29 1PX 0.23190 0.01927 -0.04610 -0.01078 -0.05140 30 1PY -0.03815 0.11577 0.14285 -0.01525 0.36962 31 1PZ -0.34136 -0.15140 0.14478 -0.01112 -0.00788 32 14 H 1S 0.20145 0.31435 -0.32110 -0.00316 -0.02455 33 15 H 1S -0.14875 -0.00133 -0.38463 -0.00007 -0.43410 34 16 H 1S 0.14836 0.00150 -0.38436 -0.00014 0.43438 31 32 33 34 V V V V Eigenvalues -- 0.23972 0.24446 0.24461 0.24928 1 1 C 1S -0.04522 0.10479 -0.35995 0.06497 2 1PX 0.00371 0.16447 0.05046 0.01037 3 1PY 0.03332 0.00786 0.27298 -0.01634 4 1PZ 0.00755 -0.45081 0.05107 0.00106 5 2 H 1S 0.04582 -0.42345 0.37747 -0.05692 6 3 H 1S 0.04092 0.27368 0.32928 -0.05614 7 4 C 1S -0.04517 -0.11029 -0.35840 -0.06462 8 1PX 0.00387 -0.16360 0.05396 -0.01037 9 1PY -0.03328 0.00272 -0.27284 -0.01609 10 1PZ 0.00739 0.45150 0.04390 -0.00114 11 5 H 1S 0.04096 -0.26854 0.33348 0.05579 12 6 H 1S 0.04566 0.42911 0.37095 0.05655 13 7 C 1S -0.29826 0.01273 0.01765 0.06275 14 1PX -0.06767 -0.00996 0.03871 0.19781 15 1PY -0.24350 -0.02361 0.01528 0.05235 16 1PZ 0.12832 0.01377 -0.02896 -0.26125 17 8 H 1S 0.39646 0.01057 -0.05172 -0.28369 18 9 C 1S -0.29812 -0.01254 0.01766 -0.06278 19 1PX -0.06851 0.01065 0.03839 -0.19815 20 1PY 0.24339 -0.02373 -0.01479 0.05180 21 1PZ 0.12807 -0.01421 -0.02841 0.26122 22 10 H 1S 0.39629 -0.01128 -0.05115 0.28377 23 11 C 1S 0.09242 0.00208 0.10153 -0.31177 24 1PX 0.12698 0.00424 -0.04630 0.02382 25 1PY -0.14311 0.02438 0.01110 -0.08966 26 1PZ -0.22863 0.01082 0.05683 -0.17364 27 12 H 1S 0.17202 -0.01698 -0.12817 0.38455 28 13 C 1S 0.09243 -0.00033 0.10188 0.31155 29 1PX 0.12635 -0.00503 -0.04620 -0.02330 30 1PY 0.14337 0.02429 -0.01159 -0.08962 31 1PZ -0.22870 -0.01000 0.05719 0.17357 32 14 H 1S 0.17192 0.01496 -0.12875 -0.38427 33 15 H 1S -0.19917 -0.02490 -0.06150 -0.10414 34 16 H 1S -0.19922 0.02371 -0.06166 0.10424 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11902 2 1PX -0.01104 1.02281 3 1PY -0.05839 0.00968 1.02278 4 1PZ -0.00611 -0.03905 0.00806 1.11570 5 2 H 1S 0.55446 0.14518 -0.39598 -0.69525 0.85614 6 3 H 1S 0.55475 -0.38311 -0.39952 0.59500 -0.01060 7 4 C 1S 0.30556 0.07312 0.49443 0.03049 -0.00744 8 1PX 0.07476 0.66177 -0.04963 0.22475 -0.01684 9 1PY -0.49422 0.05389 -0.64641 0.02010 0.01200 10 1PZ 0.03004 0.22477 -0.02006 0.19353 0.00266 11 5 H 1S -0.00970 -0.01899 -0.01503 -0.01897 0.07692 12 6 H 1S -0.00745 -0.01682 -0.01205 0.00263 -0.02616 13 7 C 1S -0.00625 -0.01329 0.00010 -0.00548 0.00161 14 1PX 0.03930 0.21622 -0.02896 0.08629 -0.00248 15 1PY 0.00585 0.02360 -0.00580 0.01125 0.00098 16 1PZ 0.02946 0.17257 -0.02435 0.06741 -0.00104 17 8 H 1S 0.00346 0.00329 -0.00006 0.00160 0.00308 18 9 C 1S -0.00181 -0.00221 0.00067 0.00572 0.00072 19 1PX 0.02102 -0.00767 -0.02389 0.00272 0.02820 20 1PY -0.00425 -0.00050 0.00594 -0.00784 -0.00423 21 1PZ 0.02368 -0.01318 -0.02099 0.00325 0.02076 22 10 H 1S 0.00420 0.02527 -0.00138 0.00859 0.00670 23 11 C 1S 0.01369 0.13449 -0.01920 0.04800 0.00668 24 1PX -0.10895 -0.39996 0.08513 -0.17384 -0.01389 25 1PY 0.04801 0.14832 -0.01693 0.05765 0.00270 26 1PZ -0.06672 -0.22221 0.04959 -0.09438 -0.01079 27 12 H 1S 0.00533 0.02229 0.00139 0.01241 0.00104 28 13 C 1S -0.00427 -0.03245 0.00087 -0.01398 0.00881 29 1PX -0.00870 0.00860 0.02250 0.00301 -0.03335 30 1PY 0.00406 0.00736 0.01022 0.00281 -0.01345 31 1PZ -0.01254 -0.01820 0.01452 -0.00980 -0.01839 32 14 H 1S -0.00850 -0.05386 0.00725 -0.01925 0.00253 33 15 H 1S 0.00903 -0.00548 0.01366 -0.00214 -0.00232 34 16 H 1S -0.00498 -0.00258 -0.00105 -0.00026 0.00618 6 7 8 9 10 6 3 H 1S 0.86254 7 4 C 1S -0.00971 1.11901 8 1PX -0.01902 -0.01122 1.02288 9 1PY 0.01499 0.05836 -0.00964 1.02273 10 1PZ -0.01894 -0.00605 -0.03897 -0.00825 1.11573 11 5 H 1S -0.02605 0.55474 -0.38442 0.39769 0.59540 12 6 H 1S 0.07691 0.55446 0.14363 0.39705 -0.69495 13 7 C 1S 0.00204 -0.00181 -0.00221 -0.00069 0.00571 14 1PX -0.00863 0.02102 -0.00770 0.02388 0.00271 15 1PY -0.00213 0.00433 0.00046 0.00602 0.00784 16 1PZ -0.00717 0.02367 -0.01324 0.02094 0.00323 17 8 H 1S 0.00247 0.00421 0.02531 0.00146 0.00860 18 9 C 1S 0.00801 -0.00624 -0.01331 -0.00014 -0.00548 19 1PX 0.03163 0.03931 0.21605 0.02964 0.08624 20 1PY -0.00788 -0.00571 -0.02277 -0.00575 -0.01092 21 1PZ 0.03354 0.02948 0.17251 0.02488 0.06740 22 10 H 1S 0.00015 0.00346 0.00329 0.00007 0.00160 23 11 C 1S -0.00043 -0.00428 -0.03245 -0.00096 -0.01399 24 1PX -0.02493 -0.00868 0.00873 -0.02250 0.00307 25 1PY 0.00034 -0.00410 -0.00741 0.01012 -0.00283 26 1PZ -0.01256 -0.01257 -0.01816 -0.01459 -0.00979 27 12 H 1S 0.00612 -0.00850 -0.05382 -0.00742 -0.01923 28 13 C 1S 0.00897 0.01372 0.13449 0.01963 0.04803 29 1PX -0.03439 -0.10892 -0.39942 -0.08637 -0.17367 30 1PY -0.01423 -0.04842 -0.14965 -0.01769 -0.05820 31 1PZ -0.02080 -0.06667 -0.22180 -0.05022 -0.09420 32 14 H 1S 0.00584 0.00531 0.02224 -0.00131 0.01235 33 15 H 1S -0.00197 -0.00498 -0.00256 0.00106 -0.00023 34 16 H 1S 0.00682 0.00903 -0.00538 -0.01367 -0.00213 11 12 13 14 15 11 5 H 1S 0.86255 12 6 H 1S -0.01060 0.85613 13 7 C 1S 0.00802 0.00072 1.10056 14 1PX 0.03158 0.02826 0.05273 1.00950 15 1PY 0.00801 0.00435 0.02908 0.02696 0.99317 16 1PZ 0.03351 0.02081 -0.03462 -0.00518 -0.02304 17 8 H 1S 0.00014 0.00670 0.56720 0.42481 0.38069 18 9 C 1S 0.00203 0.00161 0.28491 0.01739 -0.48754 19 1PX -0.00865 -0.00246 0.01574 0.36971 -0.01181 20 1PY 0.00210 -0.00099 0.48761 0.01535 -0.64803 21 1PZ -0.00719 -0.00103 0.03080 0.24249 -0.01593 22 10 H 1S 0.00246 0.00308 -0.01954 -0.00767 0.01993 23 11 C 1S 0.00896 0.00882 -0.00277 -0.00710 0.00747 24 1PX -0.03438 -0.03344 -0.00238 0.00220 0.02562 25 1PY 0.01410 0.01336 -0.01312 -0.01880 0.01554 26 1PZ -0.02080 -0.01845 -0.00890 -0.01476 -0.00072 27 12 H 1S 0.00586 0.00253 -0.01653 -0.03884 0.01701 28 13 C 1S -0.00044 0.00668 0.29852 -0.36447 0.23827 29 1PX -0.02489 -0.01393 0.33438 0.19553 0.30712 30 1PY -0.00044 -0.00274 -0.25561 0.34461 -0.06552 31 1PZ -0.01252 -0.01083 -0.27036 0.51688 -0.17994 32 14 H 1S 0.00610 0.00104 0.00167 0.02994 -0.00602 33 15 H 1S 0.00680 0.00619 -0.01343 0.01605 -0.00249 34 16 H 1S -0.00197 -0.00233 0.04892 0.00320 -0.06704 16 17 18 19 20 16 1PZ 1.05072 17 8 H 1S -0.56424 0.86249 18 9 C 1S 0.03096 -0.01954 1.10056 19 1PX 0.24229 -0.00763 0.05283 1.00962 20 1PY 0.01711 -0.01996 -0.02891 -0.02691 0.99300 21 1PZ 0.31147 -0.01001 -0.03460 -0.00530 0.02304 22 10 H 1S -0.00999 -0.01510 0.56720 0.42634 -0.37946 23 11 C 1S -0.01580 0.03982 0.29854 -0.36372 -0.23943 24 1PX -0.02080 0.05910 0.33364 0.19723 -0.30607 25 1PY -0.00119 0.02677 0.25662 -0.34355 -0.06758 26 1PZ -0.01490 -0.01998 -0.27031 0.51650 0.18158 27 12 H 1S -0.03438 0.00759 0.00167 0.02990 0.00612 28 13 C 1S 0.25174 -0.01270 -0.00276 -0.00707 -0.00750 29 1PX 0.62780 -0.01420 -0.00244 0.00223 -0.02567 30 1PY -0.12675 0.00700 0.01311 0.01871 0.01552 31 1PZ 0.07677 0.02011 -0.00891 -0.01477 0.00067 32 14 H 1S 0.00068 0.07758 -0.01652 -0.03877 -0.01716 33 15 H 1S -0.00265 -0.01991 0.04892 0.00295 0.06705 34 16 H 1S 0.00973 -0.01274 -0.01343 0.01603 0.00255 21 22 23 24 25 21 1PZ 1.05066 22 10 H 1S -0.56391 0.86250 23 11 C 1S 0.25174 -0.01270 1.12398 24 1PX 0.62759 -0.01419 -0.03113 0.98525 25 1PY 0.12877 -0.00704 -0.03054 -0.00312 1.08814 26 1PZ 0.07725 0.02010 0.03544 -0.02447 0.04789 27 12 H 1S 0.00067 0.07759 0.55216 -0.24772 0.30632 28 13 C 1S -0.01581 0.03983 -0.03375 0.04141 -0.02938 29 1PX -0.02076 0.05912 0.04134 -0.22930 0.07178 30 1PY 0.00110 -0.02661 0.02952 -0.07263 0.02693 31 1PZ -0.01487 -0.02005 0.01849 -0.12793 0.04431 32 14 H 1S -0.03439 0.00759 0.00452 -0.00088 0.01640 33 15 H 1S 0.00969 -0.01274 0.01343 -0.01323 0.00993 34 16 H 1S -0.00266 -0.01991 0.55288 -0.07136 -0.80687 26 27 28 29 30 26 1PZ 1.07115 27 12 H 1S 0.70747 0.85078 28 13 C 1S 0.01852 0.00453 1.12398 29 1PX -0.12806 -0.00083 -0.03123 0.98514 30 1PY -0.04483 -0.01641 0.03044 0.00275 1.08812 31 1PZ -0.11515 0.00243 0.03544 -0.02430 -0.04797 32 14 H 1S 0.00241 0.04884 0.55217 -0.24622 -0.30684 33 15 H 1S -0.00218 0.00060 0.55288 -0.07404 0.80660 34 16 H 1S -0.10541 -0.00634 0.01342 -0.01321 -0.00998 31 32 33 34 31 1PZ 1.07116 32 14 H 1S 0.70777 0.85080 33 15 H 1S -0.10569 -0.00635 0.86534 34 16 H 1S -0.00218 0.00059 0.00219 0.86533 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11902 2 1PX 0.00000 1.02281 3 1PY 0.00000 0.00000 1.02278 4 1PZ 0.00000 0.00000 0.00000 1.11570 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85614 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.86254 7 4 C 1S 0.00000 1.11901 8 1PX 0.00000 0.00000 1.02288 9 1PY 0.00000 0.00000 0.00000 1.02273 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.11573 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86255 12 6 H 1S 0.00000 0.85613 13 7 C 1S 0.00000 0.00000 1.10056 14 1PX 0.00000 0.00000 0.00000 1.00950 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99317 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.05072 17 8 H 1S 0.00000 0.86249 18 9 C 1S 0.00000 0.00000 1.10056 19 1PX 0.00000 0.00000 0.00000 1.00962 20 1PY 0.00000 0.00000 0.00000 0.00000 0.99300 21 1PZ 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PZ 1.05066 22 10 H 1S 0.00000 0.86250 23 11 C 1S 0.00000 0.00000 1.12398 24 1PX 0.00000 0.00000 0.00000 0.98525 25 1PY 0.00000 0.00000 0.00000 0.00000 1.08814 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.07115 27 12 H 1S 0.00000 0.85078 28 13 C 1S 0.00000 0.00000 1.12398 29 1PX 0.00000 0.00000 0.00000 0.98514 30 1PY 0.00000 0.00000 0.00000 0.00000 1.08812 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PZ 1.07116 32 14 H 1S 0.00000 0.85080 33 15 H 1S 0.00000 0.00000 0.86534 34 16 H 1S 0.00000 0.00000 0.00000 0.86533 Gross orbital populations: 1 1 1 C 1S 1.11902 2 1PX 1.02281 3 1PY 1.02278 4 1PZ 1.11570 5 2 H 1S 0.85614 6 3 H 1S 0.86254 7 4 C 1S 1.11901 8 1PX 1.02288 9 1PY 1.02273 10 1PZ 1.11573 11 5 H 1S 0.86255 12 6 H 1S 0.85613 13 7 C 1S 1.10056 14 1PX 1.00950 15 1PY 0.99317 16 1PZ 1.05072 17 8 H 1S 0.86249 18 9 C 1S 1.10056 19 1PX 1.00962 20 1PY 0.99300 21 1PZ 1.05066 22 10 H 1S 0.86250 23 11 C 1S 1.12398 24 1PX 0.98525 25 1PY 1.08814 26 1PZ 1.07115 27 12 H 1S 0.85078 28 13 C 1S 1.12398 29 1PX 0.98514 30 1PY 1.08812 31 1PZ 1.07116 32 14 H 1S 0.85080 33 15 H 1S 0.86534 34 16 H 1S 0.86533 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280314 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856137 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862544 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280365 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862549 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856130 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.153956 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862492 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.153841 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862499 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.268513 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850780 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.268404 0.000000 0.000000 0.000000 14 H 0.000000 0.850801 0.000000 0.000000 15 H 0.000000 0.000000 0.865341 0.000000 16 H 0.000000 0.000000 0.000000 0.865332 Mulliken charges: 1 1 C -0.280314 2 H 0.143863 3 H 0.137456 4 C -0.280365 5 H 0.137451 6 H 0.143870 7 C -0.153956 8 H 0.137508 9 C -0.153841 10 H 0.137501 11 C -0.268513 12 H 0.149220 13 C -0.268404 14 H 0.149199 15 H 0.134659 16 H 0.134668 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001004 4 C 0.000956 7 C -0.016448 9 C -0.016341 11 C 0.015374 13 C 0.015453 APT charges: 1 1 C -0.303708 2 H 0.135698 3 H 0.150709 4 C -0.303851 5 H 0.150710 6 H 0.135743 7 C -0.194534 8 H 0.154279 9 C -0.194195 10 H 0.154277 11 C -0.219902 12 H 0.122227 13 C -0.219649 14 H 0.122219 15 H 0.154943 16 H 0.154958 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017301 4 C -0.017398 7 C -0.040255 9 C -0.039919 11 C 0.057283 13 C 0.057513 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5314 Y= -0.0007 Z= 0.1479 Tot= 0.5516 N-N= 1.440468792132D+02 E-N=-2.461436713676D+02 KE=-2.102704654048D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057664 -1.075209 2 O -0.952667 -0.971429 3 O -0.926213 -0.941256 4 O -0.805971 -0.818329 5 O -0.751847 -0.777569 6 O -0.656494 -0.680200 7 O -0.619266 -0.613091 8 O -0.588270 -0.586499 9 O -0.530482 -0.499584 10 O -0.512340 -0.489799 11 O -0.501747 -0.505150 12 O -0.462267 -0.453800 13 O -0.461055 -0.480599 14 O -0.440241 -0.447726 15 O -0.429253 -0.457700 16 O -0.327546 -0.360852 17 O -0.325338 -0.354730 18 V 0.017308 -0.260074 19 V 0.030669 -0.254558 20 V 0.098255 -0.218325 21 V 0.184948 -0.168037 22 V 0.193650 -0.188130 23 V 0.209692 -0.151710 24 V 0.210103 -0.237056 25 V 0.216288 -0.211611 26 V 0.218221 -0.178908 27 V 0.224916 -0.243691 28 V 0.229009 -0.244547 29 V 0.234950 -0.245868 30 V 0.238251 -0.189007 31 V 0.239725 -0.207085 32 V 0.244458 -0.201742 33 V 0.244614 -0.228604 34 V 0.249275 -0.209646 Total kinetic energy from orbitals=-2.102704654048D+01 Exact polarizability: 62.758 -0.011 67.159 -6.718 -0.012 33.556 Approx polarizability: 52.475 -0.015 60.153 -7.647 -0.012 24.970 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 --- -948.4647 -3.7115 -1.3823 -0.1246 -0.0061 2.0987 Low frequencies --- 5.3592 145.1091 200.5128 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5153014 4.9021814 3.6316473 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 -- -948.4647 145.1090 200.5128 Red. masses -- 6.8310 2.0456 4.7239 Frc consts -- 3.6206 0.0254 0.1119 IR Inten -- 15.7477 0.5782 2.1968 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.14 0.12 -0.07 0.04 0.16 -0.02 0.21 -0.09 2 1 -0.19 0.05 -0.08 -0.20 -0.21 0.29 0.17 0.30 -0.09 3 1 -0.19 0.05 -0.08 -0.02 0.28 0.37 0.09 0.09 -0.12 4 6 0.31 0.14 0.12 0.07 0.04 -0.16 0.01 0.21 0.09 5 1 -0.19 -0.05 -0.08 0.02 0.28 -0.37 -0.09 0.09 0.12 6 1 -0.19 -0.05 -0.08 0.20 -0.21 -0.30 -0.17 0.30 0.09 7 6 0.03 -0.11 -0.04 -0.01 0.02 0.05 -0.12 -0.08 -0.06 8 1 0.10 0.05 0.13 0.00 0.08 0.10 -0.22 -0.04 -0.12 9 6 0.03 0.11 -0.04 0.01 0.02 -0.05 0.12 -0.08 0.06 10 1 0.10 -0.05 0.13 0.00 0.08 -0.10 0.22 -0.04 0.12 11 6 -0.33 0.09 -0.09 0.07 -0.05 -0.05 0.24 -0.14 0.10 12 1 0.25 -0.07 0.17 0.10 -0.12 -0.02 0.03 -0.10 0.01 13 6 -0.33 -0.09 -0.09 -0.07 -0.05 0.05 -0.24 -0.15 -0.10 14 1 0.25 0.07 0.17 -0.10 -0.12 0.02 -0.03 -0.10 -0.01 15 1 -0.10 -0.06 -0.07 -0.06 -0.04 0.14 -0.26 -0.14 -0.10 16 1 -0.10 0.06 -0.07 0.06 -0.04 -0.14 0.26 -0.14 0.10 4 5 6 A A A Frequencies -- 272.3528 355.0702 406.8681 Red. masses -- 2.6566 2.7484 2.0297 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4120 0.6347 1.2538 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.07 -0.11 0.00 0.00 0.11 0.03 0.02 2 1 -0.20 0.00 0.06 -0.09 -0.01 0.01 0.18 0.06 0.01 3 1 -0.03 0.01 0.13 -0.09 -0.01 0.01 0.17 -0.03 0.01 4 6 -0.10 0.00 0.07 -0.11 0.00 0.00 -0.11 0.03 -0.02 5 1 -0.03 -0.01 0.13 -0.09 0.01 0.01 -0.17 -0.03 -0.01 6 1 -0.20 0.00 0.06 -0.09 0.01 0.01 -0.18 0.06 -0.01 7 6 0.14 0.00 0.09 0.13 0.00 -0.04 0.11 -0.03 0.12 8 1 0.33 -0.04 0.21 0.19 0.11 0.10 0.39 0.01 0.36 9 6 0.14 0.00 0.09 0.13 0.00 -0.04 -0.11 -0.03 -0.12 10 1 0.33 0.04 0.21 0.19 -0.10 0.10 -0.39 0.01 -0.36 11 6 -0.03 -0.07 -0.16 -0.02 0.22 0.01 0.05 -0.01 0.06 12 1 -0.12 -0.22 -0.14 -0.02 0.47 -0.07 0.28 0.02 0.13 13 6 -0.03 0.07 -0.16 -0.02 -0.22 0.01 -0.05 -0.01 -0.06 14 1 -0.13 0.22 -0.14 -0.02 -0.47 -0.07 -0.29 0.02 -0.13 15 1 -0.03 0.06 -0.35 -0.09 -0.21 0.26 0.06 0.00 -0.09 16 1 -0.03 -0.06 -0.35 -0.09 0.21 0.26 -0.06 0.00 0.09 7 8 9 A A A Frequencies -- 467.5345 592.4218 661.9989 Red. masses -- 3.6315 2.3565 1.0869 Frc consts -- 0.4677 0.4873 0.2806 IR Inten -- 3.5608 3.2304 5.9860 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.07 0.11 0.01 0.00 0.00 -0.02 0.00 0.05 2 1 0.29 0.05 0.11 0.04 0.01 0.00 0.47 0.08 0.08 3 1 0.29 0.06 0.14 0.00 0.00 -0.01 -0.41 -0.08 -0.29 4 6 -0.27 0.07 -0.11 -0.01 0.00 0.00 -0.02 0.00 0.05 5 1 -0.30 0.06 -0.14 0.00 0.00 0.01 -0.41 0.08 -0.29 6 1 -0.29 0.05 -0.11 -0.04 0.01 0.00 0.47 -0.07 0.08 7 6 -0.08 -0.04 -0.07 0.12 0.13 -0.13 0.00 0.00 -0.02 8 1 -0.25 -0.07 -0.22 0.22 0.05 -0.08 0.03 0.00 0.01 9 6 0.08 -0.04 0.07 -0.12 0.13 0.13 0.00 0.00 -0.02 10 1 0.25 -0.07 0.22 -0.22 0.04 0.08 0.03 0.00 0.01 11 6 -0.09 -0.02 -0.08 -0.03 -0.09 0.07 0.01 -0.01 -0.01 12 1 -0.01 -0.13 0.00 -0.10 -0.48 0.17 -0.02 -0.02 -0.02 13 6 0.09 -0.02 0.08 0.03 -0.09 -0.07 0.01 0.01 -0.01 14 1 0.01 -0.13 0.00 0.10 -0.48 -0.17 -0.02 0.02 -0.02 15 1 0.09 -0.02 0.17 -0.14 -0.08 0.30 0.02 0.01 -0.02 16 1 -0.09 -0.02 -0.17 0.14 -0.08 -0.30 0.02 -0.01 -0.02 10 11 12 A A A Frequencies -- 712.9335 796.7837 863.1614 Red. masses -- 1.1618 1.2234 1.0314 Frc consts -- 0.3479 0.4576 0.4527 IR Inten -- 23.7857 0.0022 9.0555 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 0.03 2 1 0.01 0.02 -0.02 -0.03 0.02 -0.03 -0.05 0.42 -0.26 3 1 -0.04 -0.01 -0.04 -0.06 -0.02 -0.04 0.22 -0.42 -0.16 4 6 -0.03 0.00 -0.02 0.02 -0.01 0.01 -0.01 0.00 0.03 5 1 -0.04 0.01 -0.04 0.06 -0.02 0.04 0.21 0.42 -0.16 6 1 0.01 -0.02 -0.02 0.03 0.02 0.03 -0.04 -0.42 -0.26 7 6 0.05 -0.01 0.03 -0.07 -0.02 -0.03 -0.01 0.00 0.00 8 1 -0.28 -0.03 -0.24 0.05 -0.01 0.06 0.03 0.00 0.03 9 6 0.05 0.01 0.03 0.07 -0.02 0.03 -0.01 0.00 0.00 10 1 -0.28 0.02 -0.24 -0.05 -0.01 -0.06 0.03 0.00 0.03 11 6 0.00 0.04 0.02 0.02 0.03 0.03 0.00 0.00 0.00 12 1 0.29 -0.16 0.18 0.36 -0.14 0.20 0.02 0.01 0.01 13 6 0.01 -0.04 0.02 -0.02 0.03 -0.03 0.00 0.00 0.00 14 1 0.29 0.16 0.18 -0.36 -0.14 -0.20 0.02 -0.01 0.01 15 1 -0.32 -0.10 -0.31 0.40 0.11 0.33 0.00 0.00 0.00 16 1 -0.32 0.10 -0.31 -0.40 0.11 -0.33 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 898.0278 924.2151 927.0680 Red. masses -- 1.2696 1.1337 1.0662 Frc consts -- 0.6032 0.5706 0.5399 IR Inten -- 8.8616 26.8088 0.8779 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.03 0.00 0.01 -0.01 -0.01 0.00 0.05 2 1 0.24 0.01 0.07 0.09 -0.02 0.03 0.46 -0.02 0.13 3 1 0.21 -0.03 0.10 0.07 0.02 0.05 -0.45 0.02 -0.25 4 6 0.05 -0.04 0.03 0.00 -0.01 -0.01 0.01 0.00 -0.05 5 1 0.21 0.03 0.10 0.07 -0.02 0.05 0.45 0.02 0.25 6 1 0.24 -0.01 0.07 0.09 0.02 0.03 -0.46 -0.02 -0.13 7 6 0.01 0.04 0.04 -0.04 0.02 -0.04 -0.01 0.00 0.01 8 1 -0.20 -0.06 -0.19 0.34 0.02 0.27 0.00 0.02 0.03 9 6 0.01 -0.04 0.04 -0.04 -0.02 -0.04 0.01 0.00 -0.01 10 1 -0.20 0.06 -0.19 0.34 -0.02 0.27 0.00 0.02 -0.03 11 6 -0.03 -0.01 -0.05 0.01 -0.04 0.01 0.00 0.00 0.00 12 1 -0.27 0.26 -0.21 0.27 0.11 0.05 -0.04 -0.01 -0.02 13 6 -0.03 0.01 -0.05 0.01 0.04 0.01 0.00 0.00 0.00 14 1 -0.27 -0.26 -0.21 0.27 -0.11 0.05 0.04 -0.01 0.02 15 1 -0.32 -0.02 0.06 -0.45 -0.03 -0.03 -0.01 0.00 0.02 16 1 -0.32 0.02 0.06 -0.45 0.03 -0.03 0.01 0.00 -0.02 16 17 18 A A A Frequencies -- 954.6862 973.5471 1035.6106 Red. masses -- 1.3242 1.4214 1.1318 Frc consts -- 0.7111 0.7938 0.7152 IR Inten -- 5.4528 2.0732 0.7610 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.01 0.01 0.00 0.00 0.04 0.00 0.02 2 1 0.21 -0.02 0.07 -0.04 -0.01 0.00 -0.29 0.10 -0.10 3 1 0.21 -0.02 0.10 0.00 0.02 0.01 -0.28 0.05 -0.16 4 6 0.02 -0.03 0.01 -0.01 0.00 0.00 -0.04 0.00 -0.02 5 1 0.21 0.02 0.10 0.00 0.02 -0.01 0.28 0.05 0.16 6 1 0.21 0.02 0.07 0.04 -0.01 0.00 0.29 0.10 0.10 7 6 -0.04 -0.02 -0.03 -0.10 -0.02 -0.08 -0.01 0.02 -0.02 8 1 0.10 0.11 0.17 0.48 0.04 0.42 -0.03 0.07 0.00 9 6 -0.04 0.02 -0.03 0.10 -0.02 0.08 0.01 0.02 0.02 10 1 0.10 -0.11 0.17 -0.48 0.03 -0.42 0.03 0.07 0.00 11 6 0.01 0.10 0.03 -0.02 0.02 -0.02 -0.03 -0.03 -0.02 12 1 -0.31 -0.23 0.01 -0.20 0.00 -0.07 0.39 -0.02 0.12 13 6 0.01 -0.10 0.03 0.02 0.02 0.02 0.03 -0.03 0.02 14 1 -0.31 0.23 0.01 0.20 0.00 0.07 -0.39 -0.02 -0.12 15 1 0.04 -0.11 -0.42 -0.17 -0.01 -0.05 -0.19 -0.08 -0.27 16 1 0.04 0.11 -0.42 0.17 -0.01 0.05 0.19 -0.07 0.27 19 20 21 A A A Frequencies -- 1047.8343 1092.3003 1092.6766 Red. masses -- 1.4827 1.2136 1.3311 Frc consts -- 0.9592 0.8531 0.9364 IR Inten -- 10.1548 111.2211 2.3179 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 -0.05 0.01 -0.02 0.08 -0.01 0.02 2 1 0.20 -0.04 0.05 0.38 -0.08 0.11 -0.32 0.01 -0.06 3 1 0.13 -0.02 0.08 0.32 -0.08 0.16 -0.25 0.09 -0.12 4 6 0.03 0.00 0.01 -0.04 -0.01 -0.02 -0.09 -0.01 -0.02 5 1 -0.13 -0.02 -0.08 0.29 0.07 0.15 0.28 0.10 0.14 6 1 -0.20 -0.04 -0.05 0.35 0.08 0.10 0.36 0.02 0.08 7 6 0.01 0.06 -0.07 0.00 -0.02 0.02 0.01 0.02 0.01 8 1 0.04 0.20 0.06 0.00 -0.06 -0.01 0.00 0.07 0.04 9 6 -0.01 0.06 0.07 0.00 0.01 0.02 -0.01 0.02 0.00 10 1 -0.04 0.20 -0.06 0.00 0.05 0.00 0.00 0.08 -0.04 11 6 -0.01 -0.10 -0.04 -0.06 0.02 -0.05 0.06 -0.03 0.03 12 1 0.15 0.31 -0.10 0.35 -0.06 0.12 -0.30 0.13 -0.14 13 6 0.01 -0.10 0.04 -0.05 -0.02 -0.05 -0.06 -0.03 -0.04 14 1 -0.15 0.31 0.10 0.31 0.04 0.10 0.34 0.14 0.15 15 1 0.39 -0.05 -0.28 0.24 0.04 0.15 0.33 0.03 0.10 16 1 -0.39 -0.05 0.28 0.27 -0.04 0.15 -0.31 0.03 -0.09 22 23 24 A A A Frequencies -- 1132.4294 1176.4576 1247.8497 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0594 1.0597 IR Inten -- 0.3239 3.2340 0.8778 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 2 1 -0.03 0.44 -0.17 0.04 0.00 0.01 0.01 0.01 -0.01 3 1 0.14 -0.46 -0.12 0.05 -0.01 0.03 0.04 0.00 0.03 4 6 0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 5 1 -0.14 -0.46 0.12 0.05 0.01 0.03 -0.04 0.00 -0.03 6 1 0.03 0.44 0.17 0.04 0.00 0.01 -0.01 0.01 0.01 7 6 0.00 0.00 0.00 0.06 0.07 -0.04 -0.01 -0.03 0.02 8 1 0.01 0.01 0.01 -0.20 0.60 0.13 -0.26 0.55 0.21 9 6 0.00 0.00 0.00 0.06 -0.07 -0.04 0.01 -0.03 -0.02 10 1 -0.01 0.01 -0.01 -0.20 -0.60 0.13 0.26 0.55 -0.21 11 6 0.01 0.00 0.00 -0.03 -0.04 0.02 -0.05 0.00 0.05 12 1 -0.07 0.04 -0.04 -0.04 -0.17 0.05 -0.12 -0.20 0.10 13 6 -0.01 0.00 0.00 -0.04 0.04 0.02 0.05 0.00 -0.05 14 1 0.07 0.04 0.04 -0.04 0.17 0.05 0.12 -0.20 -0.10 15 1 0.03 0.00 0.02 -0.04 0.06 0.14 0.03 -0.01 -0.08 16 1 -0.03 0.00 -0.02 -0.04 -0.06 0.14 -0.03 -0.01 0.08 25 26 27 A A A Frequencies -- 1298.0788 1306.1318 1324.1646 Red. masses -- 1.1635 1.0428 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1917 0.3226 23.8678 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.04 0.00 -0.01 -0.07 0.00 2 1 -0.02 -0.01 0.00 0.11 0.44 -0.22 0.15 0.41 -0.26 3 1 -0.03 0.00 -0.02 -0.08 0.43 0.23 -0.07 0.39 0.29 4 6 0.01 0.00 0.00 0.00 -0.04 0.00 0.01 -0.07 0.00 5 1 -0.03 0.00 -0.02 -0.08 -0.43 0.23 0.07 0.39 -0.28 6 1 -0.02 0.01 0.00 0.11 -0.44 -0.22 -0.15 0.41 0.26 7 6 -0.04 -0.04 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 8 1 -0.19 0.29 0.16 0.00 0.01 0.01 0.00 -0.01 0.00 9 6 -0.04 0.04 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 10 1 -0.18 -0.30 0.16 0.00 -0.01 0.01 0.00 -0.01 0.00 11 6 0.02 -0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 12 1 0.19 0.42 -0.12 0.04 -0.02 0.01 -0.01 0.02 -0.01 13 6 0.02 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 14 1 0.19 -0.42 -0.12 0.04 0.02 0.01 0.01 0.02 0.01 15 1 0.16 -0.01 -0.30 0.04 0.00 0.02 -0.01 0.00 0.02 16 1 0.16 0.01 -0.30 0.04 0.00 0.02 0.01 0.00 -0.02 28 29 30 A A A Frequencies -- 1328.2320 1388.7073 1443.9779 Red. masses -- 1.1035 2.1700 3.9011 Frc consts -- 1.1470 2.4656 4.7924 IR Inten -- 9.6806 15.5353 1.3787 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 0.07 0.26 0.03 2 1 0.00 -0.02 0.01 0.08 0.03 -0.02 -0.30 -0.06 0.12 3 1 0.00 0.00 -0.01 0.05 0.02 0.08 -0.14 -0.04 -0.31 4 6 0.00 0.00 0.00 -0.02 0.04 -0.01 0.07 -0.26 0.03 5 1 0.00 0.00 0.01 0.05 -0.02 0.08 -0.14 0.04 -0.31 6 1 0.00 -0.02 -0.01 0.08 -0.03 -0.02 -0.30 0.05 0.12 7 6 0.02 -0.03 -0.03 0.07 0.12 -0.07 -0.05 0.21 0.04 8 1 -0.06 0.17 0.05 0.15 -0.18 -0.18 0.09 -0.03 0.01 9 6 -0.02 -0.03 0.03 0.07 -0.12 -0.06 -0.05 -0.22 0.04 10 1 0.05 0.17 -0.05 0.15 0.18 -0.18 0.09 0.03 0.01 11 6 -0.03 -0.02 0.03 -0.10 -0.07 0.12 -0.03 0.08 -0.06 12 1 0.15 0.44 -0.09 0.01 0.32 -0.01 0.25 -0.08 0.09 13 6 0.03 -0.02 -0.03 -0.10 0.07 0.12 -0.03 -0.08 -0.06 14 1 -0.15 0.44 0.09 0.01 -0.32 -0.01 0.25 0.08 0.09 15 1 -0.26 -0.01 0.42 0.25 0.06 -0.41 0.24 -0.02 -0.05 16 1 0.26 0.00 -0.42 0.25 -0.06 -0.41 0.24 0.02 -0.05 31 32 33 A A A Frequencies -- 1605.8644 1609.6286 2704.6944 Red. masses -- 8.9518 7.0471 1.0872 Frc consts -- 13.6012 10.7576 4.6859 IR Inten -- 1.6028 0.1676 0.7451 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.39 0.00 -0.01 0.01 -0.01 0.02 0.00 -0.05 2 1 -0.08 0.00 0.19 0.00 -0.02 0.02 -0.06 0.26 0.39 3 1 0.11 0.00 -0.18 0.06 -0.03 0.02 -0.24 -0.27 0.33 4 6 -0.01 -0.39 -0.01 0.01 0.01 0.01 -0.02 0.00 0.05 5 1 0.11 0.01 -0.18 -0.05 -0.03 -0.02 0.24 -0.27 -0.33 6 1 -0.08 0.00 0.19 0.00 -0.02 -0.01 0.06 0.26 -0.39 7 6 0.14 -0.35 -0.13 -0.25 0.21 0.23 0.00 0.00 0.00 8 1 -0.01 -0.02 -0.07 0.08 -0.37 0.00 0.02 0.02 -0.03 9 6 0.14 0.35 -0.12 0.25 0.21 -0.24 0.00 0.00 0.00 10 1 -0.01 0.03 -0.07 -0.08 -0.37 0.00 -0.02 0.02 0.03 11 6 -0.12 -0.14 0.13 -0.20 -0.19 0.20 0.00 0.01 0.01 12 1 -0.11 0.13 0.01 -0.09 0.16 0.09 0.05 -0.05 -0.14 13 6 -0.12 0.15 0.13 0.20 -0.18 -0.20 0.00 0.01 -0.01 14 1 -0.11 -0.14 0.02 0.09 0.16 -0.09 -0.05 -0.05 0.14 15 1 -0.05 0.10 0.04 -0.02 -0.16 0.09 0.01 -0.09 0.00 16 1 -0.05 -0.09 0.05 0.02 -0.16 -0.09 -0.01 -0.08 0.00 34 35 36 A A A Frequencies -- 2708.7072 2711.7499 2735.8206 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8809 IR Inten -- 26.4335 10.0254 86.9620 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 -0.06 2 1 0.00 0.02 0.02 0.02 -0.07 -0.10 -0.06 0.27 0.39 3 1 -0.03 -0.03 0.04 0.06 0.07 -0.09 -0.24 -0.29 0.34 4 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.06 5 1 -0.03 0.03 0.04 -0.06 0.07 0.09 -0.24 0.29 0.34 6 1 0.00 -0.02 0.02 -0.01 -0.07 0.10 -0.06 -0.27 0.39 7 6 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 8 1 -0.09 -0.08 0.11 0.11 0.10 -0.14 0.02 0.02 -0.02 9 6 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 10 1 -0.09 0.08 0.11 -0.11 0.10 0.14 0.02 -0.02 -0.02 11 6 -0.01 0.04 0.04 -0.01 0.04 0.04 0.00 0.00 0.00 12 1 0.18 -0.16 -0.53 0.17 -0.16 -0.49 -0.01 0.01 0.03 13 6 -0.01 -0.04 0.04 0.01 0.04 -0.04 0.00 0.00 0.00 14 1 0.18 0.16 -0.53 -0.16 -0.16 0.49 -0.01 -0.01 0.03 15 1 -0.05 0.36 -0.01 0.05 -0.37 0.01 0.01 -0.06 0.00 16 1 -0.05 -0.35 -0.01 -0.05 -0.37 -0.01 0.01 0.06 0.00 37 38 39 A A A Frequencies -- 2752.0795 2758.4287 2762.5903 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7202 4.7288 IR Inten -- 65.8973 90.7246 28.1319 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 -0.01 -0.02 0.00 2 1 0.01 -0.02 -0.04 -0.07 0.21 0.36 -0.04 0.13 0.21 3 1 -0.01 -0.01 0.02 0.19 0.20 -0.28 0.11 0.12 -0.16 4 6 0.00 0.00 0.00 -0.01 0.03 -0.01 0.01 -0.02 0.00 5 1 0.01 -0.01 -0.02 0.19 -0.20 -0.28 -0.11 0.12 0.16 6 1 -0.01 -0.02 0.04 -0.07 -0.21 0.36 0.04 0.13 -0.21 7 6 0.03 0.03 -0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 8 1 -0.37 -0.32 0.47 0.16 0.14 -0.20 0.02 0.01 -0.02 9 6 -0.03 0.03 0.03 -0.01 0.01 0.02 0.00 0.00 0.00 10 1 0.37 -0.32 -0.47 0.16 -0.14 -0.20 -0.01 0.01 0.02 11 6 0.00 0.02 0.01 0.00 0.02 0.00 0.01 0.03 -0.02 12 1 0.04 -0.03 -0.11 -0.02 0.03 0.07 -0.10 0.13 0.32 13 6 0.00 0.02 -0.01 0.00 -0.02 0.00 -0.01 0.03 0.02 14 1 -0.04 -0.03 0.11 -0.02 -0.04 0.07 0.10 0.13 -0.32 15 1 0.02 -0.16 0.01 -0.04 0.28 -0.03 0.06 -0.50 0.05 16 1 -0.02 -0.16 -0.01 -0.03 -0.28 -0.03 -0.06 -0.50 -0.05 40 41 42 A A A Frequencies -- 2763.7501 2771.6694 2774.1299 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8181 4.7522 4.7721 IR Inten -- 118.1083 24.7920 140.9802 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.01 0.02 0.00 -0.01 -0.04 0.00 2 1 0.03 -0.10 -0.17 0.04 -0.11 -0.20 -0.07 0.22 0.37 3 1 -0.07 -0.07 0.11 -0.12 -0.13 0.18 0.21 0.22 -0.31 4 6 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.04 0.00 5 1 -0.07 0.07 0.11 -0.13 0.13 0.18 -0.21 0.22 0.31 6 1 0.03 0.10 -0.16 0.04 0.12 -0.20 0.07 0.22 -0.37 7 6 -0.03 -0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.33 0.29 -0.42 0.04 0.03 -0.04 -0.04 -0.03 0.05 9 6 -0.03 0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.34 -0.29 -0.42 0.04 -0.03 -0.04 0.04 -0.03 -0.05 11 6 -0.01 0.00 0.02 0.01 0.03 -0.02 -0.01 -0.01 0.01 12 1 0.07 -0.07 -0.20 -0.09 0.12 0.29 0.06 -0.07 -0.19 13 6 -0.01 0.00 0.02 0.01 -0.03 -0.02 0.01 -0.01 -0.01 14 1 0.07 0.07 -0.20 -0.09 -0.12 0.29 -0.06 -0.07 0.18 15 1 0.01 -0.09 0.01 -0.06 0.51 -0.05 -0.03 0.26 -0.03 16 1 0.01 0.10 0.01 -0.06 -0.51 -0.05 0.03 0.26 0.03 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.24796 466.81091 734.95350 X 0.99964 -0.00070 -0.02686 Y 0.00070 1.00000 -0.00005 Z 0.02686 0.00003 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18554 0.11785 Rotational constants (GHZ): 4.39915 3.86611 2.45559 1 imaginary frequencies ignored. Zero-point vibrational energy 339296.0 (Joules/Mol) 81.09368 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.78 288.49 391.85 510.87 585.39 (Kelvin) 672.68 852.36 952.47 1025.75 1146.39 1241.90 1292.06 1329.74 1333.84 1373.58 1400.72 1490.01 1507.60 1571.57 1572.12 1629.31 1692.66 1795.38 1867.64 1879.23 1905.18 1911.03 1998.04 2077.56 2310.48 2315.89 3891.45 3897.22 3901.60 3936.23 3959.62 3968.76 3974.75 3976.41 3987.81 3991.35 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099767 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= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.776 77.508 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.933 Vibration 1 0.617 1.908 2.735 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 0.744 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129000D-45 -45.889412 -105.664275 Total V=0 0.356942D+14 13.552598 31.206009 Vib (Bot) 0.328640D-58 -58.483279 -134.662727 Vib (Bot) 1 0.139930D+01 0.145910 0.335971 Vib (Bot) 2 0.994232D+00 -0.002512 -0.005785 Vib (Bot) 3 0.708746D+00 -0.149509 -0.344258 Vib (Bot) 4 0.517896D+00 -0.285757 -0.657980 Vib (Bot) 5 0.435856D+00 -0.360657 -0.830444 Vib (Bot) 6 0.361522D+00 -0.441865 -1.017432 Vib (Bot) 7 0.254012D+00 -0.595145 -1.370373 Vib (V=0) 0.909348D+01 0.958730 2.207558 Vib (V=0) 1 0.198595D+01 0.297967 0.686095 Vib (V=0) 2 0.161288D+01 0.207601 0.478020 Vib (V=0) 3 0.136736D+01 0.135884 0.312885 Vib (V=0) 4 0.121987D+01 0.086314 0.198746 Vib (V=0) 5 0.116330D+01 0.065693 0.151263 Vib (V=0) 6 0.111701D+01 0.048056 0.110653 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 0.134298D+06 5.128070 11.807818 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014740 -0.000044253 0.000010925 2 1 -0.000007154 0.000004661 -0.000000956 3 1 -0.000016141 -0.000000550 0.000006717 4 6 0.000003416 0.000054689 0.000010745 5 1 -0.000002900 -0.000002286 0.000004800 6 1 -0.000011937 0.000000294 0.000000067 7 6 -0.000033195 -0.000072882 -0.000031669 8 1 0.000004288 -0.000002176 -0.000003942 9 6 -0.000023541 0.000059410 -0.000019955 10 1 -0.000002709 0.000001179 0.000002016 11 6 0.000034246 -0.000019032 0.000007235 12 1 0.000023380 0.000002766 -0.000018100 13 6 0.000050816 0.000019786 0.000023403 14 1 0.000002473 -0.000000710 -0.000001040 15 1 -0.000001590 0.000002506 0.000000624 16 1 -0.000004711 -0.000003402 0.000009130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072882 RMS 0.000022382 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000056300 RMS 0.000009783 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 --- -0.09069 0.00167 0.00612 0.00756 0.01017 Eigenvalues --- 0.01227 0.01520 0.01645 0.01868 0.02038 Eigenvalues --- 0.02118 0.02496 0.02570 0.02884 0.03173 Eigenvalues --- 0.03907 0.04339 0.04542 0.04729 0.05584 Eigenvalues --- 0.06034 0.06111 0.06926 0.08345 0.09931 Eigenvalues --- 0.10827 0.10936 0.12413 0.21566 0.22361 Eigenvalues --- 0.24866 0.26005 0.26487 0.26990 0.27080 Eigenvalues --- 0.27204 0.27700 0.27824 0.39979 0.54351 Eigenvalues --- 0.55788 0.63920 Eigenvectors required to have negative eigenvalues: R9 R4 D38 D35 A29 1 -0.57063 -0.51312 0.21237 0.19374 -0.17085 D41 R12 R3 D44 R5 1 -0.16620 -0.15519 0.15260 -0.14903 -0.13916 Angle between quadratic step and forces= 75.12 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037387 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04718 0.00000 0.00000 0.00001 0.00001 2.04720 R2 2.04617 0.00000 0.00000 0.00002 0.00002 2.04619 R3 2.61118 -0.00004 0.00000 -0.00003 -0.00003 2.61114 R4 3.99656 0.00001 0.00000 -0.00030 -0.00030 3.99626 R5 4.40739 0.00001 0.00000 0.00100 0.00100 4.40839 R6 4.29842 0.00001 0.00000 0.00145 0.00145 4.29987 R7 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R8 2.04720 0.00000 0.00000 -0.00001 -0.00001 2.04720 R9 3.99612 0.00002 0.00000 0.00014 0.00014 3.99626 R10 4.40823 0.00000 0.00000 0.00016 0.00016 4.40839 R11 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R12 2.66654 0.00004 0.00000 0.00006 0.00006 2.66661 R13 2.60746 -0.00006 0.00000 -0.00008 -0.00008 2.60738 R14 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R15 2.60739 -0.00004 0.00000 -0.00001 -0.00001 2.60738 R16 2.05138 0.00000 0.00000 0.00003 0.00003 2.05141 R17 2.04452 0.00000 0.00000 0.00001 0.00001 2.04454 R18 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R19 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 A1 1.99337 0.00000 0.00000 -0.00012 -0.00012 1.99325 A2 2.10571 0.00000 0.00000 0.00003 0.00003 2.10574 A3 1.57209 0.00000 0.00000 0.00000 0.00000 1.57209 A4 2.04312 0.00000 0.00000 -0.00016 -0.00016 2.04297 A5 2.11020 0.00000 0.00000 -0.00007 -0.00007 2.11013 A6 1.56358 0.00000 0.00000 0.00042 0.00042 1.56401 A7 1.91792 0.00000 0.00000 -0.00002 -0.00002 1.91790 A8 1.72089 0.00000 0.00000 0.00024 0.00024 1.72113 A9 2.11010 0.00000 0.00000 0.00002 0.00002 2.11013 A10 2.10572 0.00000 0.00000 0.00002 0.00002 2.10574 A11 1.91788 0.00000 0.00000 0.00002 0.00002 1.91790 A12 1.72134 0.00000 0.00000 -0.00021 -0.00021 1.72113 A13 1.99336 0.00000 0.00000 -0.00011 -0.00011 1.99325 A14 1.56413 0.00000 0.00000 -0.00012 -0.00012 1.56401 A15 1.28225 0.00000 0.00000 0.00010 0.00010 1.28235 A16 1.57183 0.00000 0.00000 0.00026 0.00026 1.57209 A17 2.04268 0.00000 0.00000 0.00029 0.00029 2.04296 A18 2.06544 0.00000 0.00000 0.00001 0.00001 2.06545 A19 2.09682 0.00000 0.00000 0.00004 0.00004 2.09686 A20 2.10689 -0.00001 0.00000 -0.00005 -0.00005 2.10684 A21 2.06548 0.00000 0.00000 -0.00002 -0.00002 2.06545 A22 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A23 2.09685 0.00000 0.00000 0.00001 0.00001 2.09686 A24 1.74395 0.00000 0.00000 0.00006 0.00006 1.74401 A25 1.78172 -0.00001 0.00000 -0.00037 -0.00037 1.78134 A26 2.12530 0.00000 0.00000 -0.00009 -0.00009 2.12521 A27 2.11119 0.00000 0.00000 -0.00006 -0.00006 2.11113 A28 1.97859 0.00000 0.00000 0.00003 0.00003 1.97862 A29 1.42035 0.00000 0.00000 -0.00040 -0.00040 1.41994 A30 1.74411 0.00000 0.00000 -0.00010 -0.00010 1.74401 A31 1.78130 0.00000 0.00000 0.00004 0.00004 1.78134 A32 2.12518 0.00000 0.00000 0.00003 0.00003 2.12521 A33 2.11111 0.00000 0.00000 0.00002 0.00002 2.11113 A34 1.97865 0.00000 0.00000 -0.00003 -0.00003 1.97862 D1 2.71483 0.00000 0.00000 -0.00054 -0.00054 2.71429 D2 0.00033 0.00000 0.00000 -0.00033 -0.00033 0.00000 D3 -1.78780 0.00000 0.00000 -0.00067 -0.00067 -1.78847 D4 -2.24471 0.00000 0.00000 -0.00054 -0.00054 -2.24525 D5 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D6 -2.71445 0.00001 0.00000 0.00016 0.00016 -2.71429 D7 1.78061 0.00000 0.00000 -0.00018 -0.00018 1.78043 D8 1.32370 0.00000 0.00000 -0.00005 -0.00005 1.32365 D9 -1.77989 0.00000 0.00000 -0.00053 -0.00053 -1.78043 D10 1.78879 0.00001 0.00000 -0.00032 -0.00032 1.78847 D11 0.00067 0.00000 0.00000 -0.00067 -0.00067 0.00000 D12 -0.45624 0.00000 0.00000 -0.00054 -0.00054 -0.45678 D13 -1.32314 0.00000 0.00000 -0.00051 -0.00051 -1.32365 D14 2.24555 0.00000 0.00000 -0.00030 -0.00030 2.24525 D15 0.45743 0.00000 0.00000 -0.00065 -0.00065 0.45678 D16 0.00052 0.00000 0.00000 -0.00052 -0.00052 0.00000 D17 1.23497 0.00000 0.00000 0.00052 0.00052 1.23549 D18 -0.94424 0.00001 0.00000 0.00070 0.00070 -0.94354 D19 -3.05484 0.00000 0.00000 0.00040 0.00040 -3.05445 D20 1.04913 0.00000 0.00000 0.00058 0.00058 1.04971 D21 -0.90931 0.00000 0.00000 0.00049 0.00049 -0.90882 D22 -3.08853 0.00000 0.00000 0.00067 0.00067 -3.08785 D23 0.87185 0.00000 0.00000 -0.00072 -0.00072 0.87113 D24 0.90824 0.00000 0.00000 0.00058 0.00058 0.90882 D25 3.08728 0.00000 0.00000 0.00057 0.00057 3.08785 D26 3.05389 0.00000 0.00000 0.00056 0.00056 3.05444 D27 -1.05026 0.00000 0.00000 0.00055 0.00055 -1.04971 D28 -1.23594 0.00000 0.00000 0.00044 0.00044 -1.23549 D29 0.94310 0.00000 0.00000 0.00044 0.00044 0.94354 D30 0.00052 0.00000 0.00000 -0.00052 -0.00052 0.00000 D31 -2.96218 0.00000 0.00000 -0.00043 -0.00043 -2.96261 D32 2.96315 -0.00001 0.00000 -0.00054 -0.00054 2.96261 D33 0.00045 0.00000 0.00000 -0.00045 -0.00045 0.00000 D34 1.91851 0.00000 0.00000 0.00020 0.00020 1.91872 D35 -2.73969 0.00000 0.00000 0.00016 0.00016 -2.73953 D36 -0.01240 0.00000 0.00000 0.00021 0.00021 -0.01219 D37 -1.04091 0.00001 0.00000 0.00022 0.00022 -1.04069 D38 0.58407 0.00000 0.00000 0.00018 0.00018 0.58425 D39 -2.97183 0.00000 0.00000 0.00023 0.00023 -2.97159 D40 1.04041 0.00000 0.00000 0.00028 0.00028 1.04069 D41 -0.58372 0.00000 0.00000 -0.00053 -0.00053 -0.58425 D42 2.97176 0.00000 0.00000 -0.00016 -0.00016 2.97159 D43 -1.91909 0.00000 0.00000 0.00038 0.00038 -1.91871 D44 2.73997 0.00000 0.00000 -0.00044 -0.00044 2.73953 D45 0.01226 0.00000 0.00000 -0.00007 -0.00007 0.01219 D46 2.14190 0.00000 0.00000 0.00024 0.00024 2.14214 D47 -1.38480 0.00000 0.00000 -0.00013 -0.00013 -1.38493 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001345 0.001800 YES RMS Displacement 0.000374 0.001200 YES Predicted change in Energy=-4.628433D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0833 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0828 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3818 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1149 -DE/DX = 0.0 ! ! R5 R(1,12) 2.3323 -DE/DX = 0.0 ! ! R6 R(3,12) 2.2746 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0828 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0833 -DE/DX = 0.0 ! ! R9 R(4,13) 2.1147 -DE/DX = 0.0 ! ! R10 R(4,14) 2.3327 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0897 -DE/DX = 0.0 ! ! R12 R(7,9) 1.4111 -DE/DX = 0.0 ! ! R13 R(7,13) 1.3798 -DE/DX = -0.0001 ! ! R14 R(9,10) 1.0897 -DE/DX = 0.0 ! ! R15 R(9,11) 1.3798 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0855 -DE/DX = 0.0 ! ! R17 R(11,16) 1.0819 -DE/DX = 0.0 ! ! R18 R(13,14) 1.0856 -DE/DX = 0.0 ! ! R19 R(13,15) 1.0819 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2116 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.6483 -DE/DX = 0.0 ! ! A3 A(2,1,11) 90.074 -DE/DX = 0.0 ! ! A4 A(2,1,12) 117.0623 -DE/DX = 0.0 ! ! A5 A(3,1,4) 120.9057 -DE/DX = 0.0 ! ! A6 A(3,1,11) 89.5868 -DE/DX = 0.0 ! ! A7 A(4,1,11) 109.8884 -DE/DX = 0.0 ! ! A8 A(4,1,12) 98.5995 -DE/DX = 0.0 ! ! A9 A(1,4,5) 120.9001 -DE/DX = 0.0 ! ! A10 A(1,4,6) 120.6489 -DE/DX = 0.0 ! ! A11 A(1,4,13) 109.8866 -DE/DX = 0.0 ! ! A12 A(1,4,14) 98.6253 -DE/DX = 0.0 ! ! A13 A(5,4,6) 114.211 -DE/DX = 0.0 ! ! A14 A(5,4,13) 89.6181 -DE/DX = 0.0 ! ! A15 A(5,4,14) 73.4677 -DE/DX = 0.0 ! ! A16 A(6,4,13) 90.0591 -DE/DX = 0.0 ! ! A17 A(6,4,14) 117.0368 -DE/DX = 0.0 ! ! A18 A(8,7,9) 118.3412 -DE/DX = 0.0 ! ! A19 A(8,7,13) 120.1388 -DE/DX = 0.0 ! ! A20 A(9,7,13) 120.716 -DE/DX = 0.0 ! ! A21 A(7,9,10) 118.343 -DE/DX = 0.0 ! ! A22 A(7,9,11) 120.7131 -DE/DX = 0.0 ! ! A23 A(10,9,11) 120.1406 -DE/DX = 0.0 ! ! A24 A(1,11,9) 99.9212 -DE/DX = 0.0 ! ! A25 A(1,11,16) 102.0849 -DE/DX = 0.0 ! ! A26 A(9,11,12) 121.7707 -DE/DX = 0.0 ! ! A27 A(9,11,16) 120.9622 -DE/DX = 0.0 ! ! A28 A(12,11,16) 113.3649 -DE/DX = 0.0 ! ! A29 A(3,12,11) 81.3798 -DE/DX = 0.0 ! ! A30 A(4,13,7) 99.9302 -DE/DX = 0.0 ! ! A31 A(4,13,15) 102.0611 -DE/DX = 0.0 ! ! A32 A(7,13,14) 121.7636 -DE/DX = 0.0 ! ! A33 A(7,13,15) 120.9575 -DE/DX = 0.0 ! ! A34 A(14,13,15) 113.3681 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 155.5481 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0186 -DE/DX = 0.0 ! ! D3 D(2,1,4,13) -102.4332 -DE/DX = 0.0 ! ! D4 D(2,1,4,14) -128.6122 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 0.0029 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) -155.5266 -DE/DX = 0.0 ! ! D7 D(3,1,4,13) 102.0216 -DE/DX = 0.0 ! ! D8 D(3,1,4,14) 75.8426 -DE/DX = 0.0 ! ! D9 D(11,1,4,5) -101.9803 -DE/DX = 0.0 ! ! D10 D(11,1,4,6) 102.4903 -DE/DX = 0.0 ! ! D11 D(11,1,4,13) 0.0384 -DE/DX = 0.0 ! ! D12 D(11,1,4,14) -26.1406 -DE/DX = 0.0 ! ! D13 D(12,1,4,5) -75.8101 -DE/DX = 0.0 ! ! D14 D(12,1,4,6) 128.6604 -DE/DX = 0.0 ! ! D15 D(12,1,4,13) 26.2086 -DE/DX = 0.0 ! ! D16 D(12,1,4,14) 0.0296 -DE/DX = 0.0 ! ! D17 D(2,1,11,9) 70.7587 -DE/DX = 0.0 ! ! D18 D(2,1,11,16) -54.101 -DE/DX = 0.0 ! ! D19 D(3,1,11,9) -175.0296 -DE/DX = 0.0 ! ! D20 D(3,1,11,16) 60.1107 -DE/DX = 0.0 ! ! D21 D(4,1,11,9) -52.0999 -DE/DX = 0.0 ! ! D22 D(4,1,11,16) -176.9596 -DE/DX = 0.0 ! ! D23 D(11,3,12,1) 49.9533 -DE/DX = 0.0 ! ! D24 D(1,4,13,7) 52.0385 -DE/DX = 0.0 ! ! D25 D(1,4,13,15) 176.8879 -DE/DX = 0.0 ! ! D26 D(5,4,13,7) 174.975 -DE/DX = 0.0 ! ! D27 D(5,4,13,15) -60.1756 -DE/DX = 0.0 ! ! D28 D(6,4,13,7) -70.8139 -DE/DX = 0.0 ! ! D29 D(6,4,13,15) 54.0356 -DE/DX = 0.0 ! ! D30 D(8,7,9,10) 0.0299 -DE/DX = 0.0 ! ! D31 D(8,7,9,11) -169.7206 -DE/DX = 0.0 ! ! D32 D(13,7,9,10) 169.776 -DE/DX = 0.0 ! ! D33 D(13,7,9,11) 0.0255 -DE/DX = 0.0 ! ! D34 D(8,7,13,4) 109.9228 -DE/DX = 0.0 ! ! D35 D(8,7,13,14) -156.9728 -DE/DX = 0.0 ! ! D36 D(8,7,13,15) -0.7107 -DE/DX = 0.0 ! ! D37 D(9,7,13,4) -59.6396 -DE/DX = 0.0 ! ! D38 D(9,7,13,14) 33.4648 -DE/DX = 0.0 ! ! D39 D(9,7,13,15) -170.273 -DE/DX = 0.0 ! ! D40 D(7,9,11,1) 59.6108 -DE/DX = 0.0 ! ! D41 D(7,9,11,12) -33.4444 -DE/DX = 0.0 ! ! D42 D(7,9,11,16) 170.2692 -DE/DX = 0.0 ! ! D43 D(10,9,11,1) -109.956 -DE/DX = 0.0 ! ! D44 D(10,9,11,12) 156.9887 -DE/DX = 0.0 ! ! D45 D(10,9,11,16) 0.7024 -DE/DX = 0.0 ! ! D46 D(9,11,12,3) 122.722 -DE/DX = 0.0 ! ! D47 D(16,11,12,3) -79.3435 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-141|Freq|RPM6|ZDO|C6H10|SJP115|10-Mar-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-1.4282482617,0.7460895923,0.2421172321|H,-1.25 14920774,1.2902989424,1.1619992285|H,-1.9266295695,1.3233020292,-0.526 5590454|C,-1.4817469191,-0.6346472463,0.2397166939|H,-2.0231868844,-1. 1688071347,-0.5309701378|H,-1.3480524345,-1.1940964473,1.1577327561|C, 1.2320295198,-0.753972599,0.2960153062|H,1.7906015879,-1.2941703201,1. 0599289776|C,1.2866820387,0.6560407264,0.2976187298|H,1.8857150367,1.1 496618082,1.0623932605|C,0.4411761371,1.3949573995,-0.5041855413|H,0.1 197983709,1.0380989766,-1.4777228079|C,0.3322926157,-1.4234969255,-0.5 077766036|H,0.0403291111,-1.0407391404,-1.4807553317|H,0.176431334,-2. 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 10 16:40:09 2018.