Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9924. 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 07-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\Produ ct optimised attempt 2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine pop=fu ll gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.26706 0.01484 0. H -0.08944 -0.18583 -1.02934 H -0.10619 -0.82194 0.61905 C 1.80776 0.01071 -0.00174 H 2.17794 -0.82998 0.61383 H 2.16095 -0.18851 -1.03251 C 1.7141 2.52629 0.00504 H 2.31233 3.36595 -0.33102 C 2.45576 1.317 0.49337 H 2.46395 1.3296 1.60416 H 3.5161 1.34711 0.18001 C 0.3765 2.53038 0.00444 H -0.21624 3.37371 -0.3322 C -0.37319 1.32596 0.49253 H -0.38301 1.3398 1.60332 H -1.43287 1.36241 0.17758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1077 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1058 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5407 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.54 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.1058 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.1077 calculate D2E/DX2 analytically ! ! R7 R(4,9) 1.5399 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0844 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5003 calculate D2E/DX2 analytically ! ! R10 R(7,12) 1.3376 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.1109 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.1061 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0844 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.5003 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.1109 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1061 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.9331 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.682 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 108.5206 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.6428 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 108.9586 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 114.7332 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 109.6443 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 108.6873 calculate D2E/DX2 analytically ! ! A9 A(1,4,9) 114.7186 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 105.9355 calculate D2E/DX2 analytically ! ! A11 A(5,4,9) 108.9693 calculate D2E/DX2 analytically ! ! A12 A(6,4,9) 108.5165 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 116.8909 calculate D2E/DX2 analytically ! ! A14 A(8,7,12) 123.3106 calculate D2E/DX2 analytically ! ! A15 A(9,7,12) 119.7982 calculate D2E/DX2 analytically ! ! A16 A(4,9,7) 111.7815 calculate D2E/DX2 analytically ! ! A17 A(4,9,10) 109.5247 calculate D2E/DX2 analytically ! ! A18 A(4,9,11) 109.5974 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 108.6599 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 111.0841 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 106.0157 calculate D2E/DX2 analytically ! ! A22 A(7,12,13) 123.3074 calculate D2E/DX2 analytically ! ! A23 A(7,12,14) 119.8076 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 116.8845 calculate D2E/DX2 analytically ! ! A25 A(1,14,12) 111.8195 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 109.5162 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 109.5906 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 108.6451 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 111.0775 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 106.0118 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -115.1851 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.1861 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,9) 121.839 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 0.1794 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) 115.5506 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,9) -122.7965 calculate D2E/DX2 analytically ! ! D7 D(14,1,4,5) 123.1507 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,6) -121.4781 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,9) 0.1748 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,12) -82.5507 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,15) 156.967 calculate D2E/DX2 analytically ! ! D12 D(2,1,14,16) 41.0687 calculate D2E/DX2 analytically ! ! D13 D(3,1,14,12) 162.5395 calculate D2E/DX2 analytically ! ! D14 D(3,1,14,15) 42.0572 calculate D2E/DX2 analytically ! ! D15 D(3,1,14,16) -73.8411 calculate D2E/DX2 analytically ! ! D16 D(4,1,14,12) 39.2014 calculate D2E/DX2 analytically ! ! D17 D(4,1,14,15) -81.2809 calculate D2E/DX2 analytically ! ! D18 D(4,1,14,16) 162.8208 calculate D2E/DX2 analytically ! ! D19 D(1,4,9,7) -39.4559 calculate D2E/DX2 analytically ! ! D20 D(1,4,9,10) 81.026 calculate D2E/DX2 analytically ! ! D21 D(1,4,9,11) -163.0624 calculate D2E/DX2 analytically ! ! D22 D(5,4,9,7) -162.7938 calculate D2E/DX2 analytically ! ! D23 D(5,4,9,10) -42.3119 calculate D2E/DX2 analytically ! ! D24 D(5,4,9,11) 73.5997 calculate D2E/DX2 analytically ! ! D25 D(6,4,9,7) 82.29 calculate D2E/DX2 analytically ! ! D26 D(6,4,9,10) -157.228 calculate D2E/DX2 analytically ! ! D27 D(6,4,9,11) -41.3164 calculate D2E/DX2 analytically ! ! D28 D(8,7,9,4) -138.6293 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,10) 100.3853 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,11) -15.8656 calculate D2E/DX2 analytically ! ! D31 D(12,7,9,4) 41.5833 calculate D2E/DX2 analytically ! ! D32 D(12,7,9,10) -79.4021 calculate D2E/DX2 analytically ! ! D33 D(12,7,9,11) 164.347 calculate D2E/DX2 analytically ! ! D34 D(8,7,12,13) 0.0012 calculate D2E/DX2 analytically ! ! D35 D(8,7,12,14) -179.7497 calculate D2E/DX2 analytically ! ! D36 D(9,7,12,13) 179.7743 calculate D2E/DX2 analytically ! ! D37 D(9,7,12,14) 0.0233 calculate D2E/DX2 analytically ! ! D38 D(7,12,14,1) -41.5368 calculate D2E/DX2 analytically ! ! D39 D(7,12,14,15) 79.4522 calculate D2E/DX2 analytically ! ! D40 D(7,12,14,16) -164.3142 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,1) 138.6965 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,15) -100.3145 calculate D2E/DX2 analytically ! ! D43 D(13,12,14,16) 15.9192 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.267062 0.014837 0.000000 2 1 0 -0.089440 -0.185832 -1.029335 3 1 0 -0.106192 -0.821943 0.619051 4 6 0 1.807755 0.010712 -0.001744 5 1 0 2.177939 -0.829975 0.613827 6 1 0 2.160954 -0.188507 -1.032508 7 6 0 1.714098 2.526294 0.005040 8 1 0 2.312325 3.365954 -0.331023 9 6 0 2.455760 1.316996 0.493366 10 1 0 2.463949 1.329605 1.604163 11 1 0 3.516096 1.347114 0.180011 12 6 0 0.376495 2.530380 0.004435 13 1 0 -0.216243 3.373710 -0.332200 14 6 0 -0.373192 1.325956 0.492530 15 1 0 -0.383007 1.339798 1.603320 16 1 0 -1.432868 1.362408 0.177577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107652 0.000000 3 H 1.105777 1.766945 0.000000 4 C 1.540700 2.166546 2.177589 0.000000 5 H 2.177600 2.873310 2.284151 1.105766 0.000000 6 H 2.166621 2.250398 2.875559 1.107661 1.766972 7 C 2.898509 3.417354 3.860202 2.517334 3.442428 8 H 3.939881 4.344111 4.928524 3.408910 4.303094 9 C 2.594114 3.324929 3.339829 1.539942 2.168220 10 H 3.021302 3.968836 3.493598 2.179222 2.392980 11 H 3.516189 4.100284 4.244824 2.176565 2.592022 12 C 2.517926 2.943397 3.442210 2.897804 3.861158 13 H 3.409687 3.629382 4.303544 3.938975 4.929304 14 C 1.539982 2.163814 2.168125 2.594360 3.342308 15 H 2.179162 3.056894 2.391346 3.023597 3.499351 16 H 2.176521 2.378756 2.593522 3.515804 4.246738 6 7 8 9 10 6 H 0.000000 7 C 2.940464 0.000000 8 H 3.626181 1.084363 0.000000 9 C 2.163733 1.500309 2.213237 0.000000 10 H 3.057532 2.133433 2.813299 1.110899 0.000000 11 H 2.380072 2.160620 2.405397 1.106079 1.770742 12 C 3.413487 1.337609 2.134983 2.456562 2.891099 13 H 4.339457 2.134962 2.528580 3.471488 3.887325 14 C 3.322835 2.456672 3.471575 2.828966 3.047148 15 H 3.969262 2.891387 3.887391 3.048133 2.846974 16 H 4.096974 3.359731 4.277773 3.901694 4.149868 11 12 13 14 15 11 H 0.000000 12 C 3.359768 0.000000 13 H 4.277827 1.084374 0.000000 14 C 3.901881 1.500301 2.213167 0.000000 15 H 4.150767 2.133252 2.812623 1.110920 0.000000 16 H 4.948988 2.160540 2.405283 1.106091 1.770724 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.774051 -1.212196 -0.174666 2 1 0 -1.130552 -1.412866 -1.204001 3 1 0 -1.147302 -2.048977 0.444385 4 6 0 0.766642 -1.216315 -0.176410 5 1 0 1.136829 -2.057001 0.439161 6 1 0 1.119842 -1.415533 -1.207174 7 6 0 0.672977 1.299266 -0.169626 8 1 0 1.271201 2.138928 -0.505689 9 6 0 1.414643 0.089971 0.318700 10 1 0 1.422832 0.102580 1.429497 11 1 0 2.474979 0.120092 0.005345 12 6 0 -0.664626 1.303348 -0.170231 13 1 0 -1.257367 2.146676 -0.506866 14 6 0 -1.414309 0.098921 0.317864 15 1 0 -1.424124 0.112763 1.428654 16 1 0 -2.473985 0.135370 0.002911 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6093157 4.6009304 2.5804401 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.462744199786 -2.290717802599 -0.330071274456 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 -2.136434067472 -2.669929526652 -2.275232523449 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -2.168086708018 -3.872005213461 0.839765577833 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 1.448743651325 -2.298503109641 -0.333366956831 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 2.148295384750 -3.887168945267 0.829893648515 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 2.116194300631 -2.674970210448 -2.281228624469 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 1.271741548206 2.455257338612 -0.320547054746 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 2.402221395386 4.041988593675 -0.955614088142 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 2.673287313842 0.170020029504 0.602255348822 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 2.688762200833 0.193847638472 2.701357468053 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 23 - 23 4.677031770838 0.226941554855 0.010100216451 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 C12 Shell 12 SP 6 bf 24 - 27 -1.255961822331 2.462970239892 -0.321690339056 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 H13 Shell 13 S 6 bf 28 - 28 -2.376079682366 4.056629204157 -0.957838295800 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 -2.672657266276 0.186933956991 0.600675537775 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -2.691205016435 0.213091483606 2.699764428923 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 -4.675154928033 0.255811504509 0.005500623044 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4673528888 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) = -0.178028981296E-02 A.U. after 12 cycles NFock= 11 Conv=0.23D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=9.75D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.87D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.73D-05 Max=2.60D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.19D-06 Max=4.75D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.98D-07 Max=3.91D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.18D-07 Max=7.64D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.55D-08 Max=8.27D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.10D-09 Max=9.59D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07442 -0.94759 -0.94532 -0.79662 -0.75869 Alpha occ. eigenvalues -- -0.62487 -0.61611 -0.59262 -0.51333 -0.49900 Alpha occ. eigenvalues -- -0.49565 -0.47168 -0.46972 -0.42004 -0.41655 Alpha occ. eigenvalues -- -0.39560 -0.34798 Alpha virt. eigenvalues -- 0.05456 0.14762 0.15683 0.17054 0.17149 Alpha virt. eigenvalues -- 0.18698 0.20181 0.21160 0.21381 0.22908 Alpha virt. eigenvalues -- 0.23239 0.23273 0.23831 0.24066 0.24076 Alpha virt. eigenvalues -- 0.24222 0.24733 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07442 -0.94759 -0.94532 -0.79662 -0.75869 1 1 C 1S 0.35632 0.24431 -0.38356 -0.19714 0.34953 2 1PX 0.04874 -0.14679 -0.07130 -0.14503 -0.18716 3 1PY 0.07662 0.07782 0.06911 0.16031 -0.06252 4 1PZ 0.02003 0.02736 0.00598 0.09189 -0.00521 5 2 H 1S 0.14204 0.11475 -0.17199 -0.12805 0.20123 6 3 H 1S 0.13564 0.11452 -0.18851 -0.10162 0.22132 7 4 C 1S 0.35639 -0.24324 -0.38410 -0.19735 -0.34949 8 1PX -0.04825 -0.14740 0.07135 0.14595 -0.18680 9 1PY 0.07690 -0.07711 0.06854 0.15941 0.06340 10 1PZ 0.02025 -0.02739 0.00576 0.09195 0.00585 11 5 H 1S 0.13562 -0.11403 -0.18883 -0.10186 -0.22126 12 6 H 1S 0.14213 -0.11422 -0.17212 -0.12811 -0.20120 13 7 C 1S 0.35191 -0.19938 0.43292 -0.20250 0.28125 14 1PX -0.07226 -0.15529 -0.13520 0.20335 0.20593 15 1PY -0.09494 0.07886 0.05092 -0.16712 0.01320 16 1PZ 0.02963 -0.02939 0.00064 0.09584 0.01274 17 8 H 1S 0.10933 -0.10045 0.18315 -0.11815 0.20155 18 9 C 1S 0.35651 -0.46424 0.01469 0.36657 0.07349 19 1PX -0.09271 -0.02188 -0.02362 0.11415 0.00817 20 1PY -0.00551 0.00860 0.18624 0.01381 0.27937 21 1PZ -0.03736 0.02476 -0.00120 0.08381 0.01325 22 10 H 1S 0.14655 -0.19392 0.00634 0.21344 0.04102 23 11 H 1S 0.12782 -0.22535 -0.00198 0.21372 0.03988 24 12 C 1S 0.35188 0.19823 0.43353 -0.20269 -0.28096 25 1PX 0.07167 -0.15622 0.13504 -0.20432 0.20616 26 1PY -0.09534 -0.07799 0.04988 -0.16583 -0.01419 27 1PZ 0.02973 0.02936 0.00084 0.09566 -0.01255 28 13 H 1S 0.10932 0.09998 0.18346 -0.11826 -0.20139 29 14 C 1S 0.35641 0.46437 0.01599 0.36635 -0.07374 30 1PX 0.09268 -0.02201 0.02473 -0.11410 0.00656 31 1PY -0.00610 -0.00899 0.18614 0.01443 -0.27954 32 1PZ -0.03721 -0.02462 -0.00136 0.08367 -0.01278 33 15 H 1S 0.14651 0.19407 0.00692 0.21337 -0.04102 34 16 H 1S 0.12780 0.22543 -0.00136 0.21356 -0.04009 6 7 8 9 10 O O O O O Eigenvalues -- -0.62487 -0.61611 -0.59262 -0.51333 -0.49900 1 1 C 1S -0.18456 -0.00123 0.00365 -0.00741 -0.05854 2 1PX 0.07714 -0.16974 0.01307 0.28435 0.00020 3 1PY 0.10967 -0.16938 -0.20818 -0.24075 0.13730 4 1PZ 0.11016 -0.10126 0.38419 -0.16356 -0.22354 5 2 H 1S -0.18137 0.12163 -0.21791 0.07233 0.10550 6 3 H 1S -0.11777 0.08635 0.25457 -0.00757 -0.20370 7 4 C 1S 0.18452 -0.00217 0.00488 -0.00714 0.05828 8 1PX 0.07776 0.16825 -0.01284 -0.28595 0.00108 9 1PY -0.10936 -0.16974 -0.20923 -0.23978 -0.13743 10 1PZ -0.11350 -0.10075 0.38306 -0.16240 0.22329 11 5 H 1S 0.11685 0.08624 0.25503 -0.00631 0.20358 12 6 H 1S 0.18334 0.12021 -0.21692 0.07171 -0.10555 13 7 C 1S 0.26382 0.02136 0.01214 0.01754 0.08305 14 1PX 0.17668 0.23159 -0.07472 0.27970 0.03279 15 1PY 0.11886 0.29424 0.19314 -0.08387 0.07539 16 1PZ -0.07952 -0.13902 0.07311 0.21905 0.04487 17 8 H 1S 0.27167 0.27226 0.06186 0.02897 0.09350 18 9 C 1S -0.21244 0.02402 -0.02006 -0.01656 -0.03684 19 1PX -0.12705 0.33730 0.01014 -0.03865 -0.25662 20 1PY 0.06681 0.00844 -0.06097 0.39737 0.00552 21 1PZ -0.22601 -0.05984 0.30875 0.14736 0.37362 22 10 H 1S -0.24288 -0.02413 0.20097 0.10282 0.25055 23 11 H 1S -0.13623 0.23923 -0.06289 -0.05772 -0.28449 24 12 C 1S -0.26387 0.02264 0.01079 0.01701 -0.08314 25 1PX 0.17426 -0.23049 0.07674 -0.28012 0.03590 26 1PY -0.11957 0.29627 0.19183 -0.08280 -0.07486 27 1PZ 0.07859 -0.13967 0.07385 0.21870 -0.04516 28 13 H 1S -0.27070 0.27362 0.06024 0.02820 -0.09453 29 14 C 1S 0.21269 0.02287 -0.01883 -0.01629 0.03702 30 1PX -0.12935 -0.33646 -0.01133 0.04013 -0.25731 31 1PY -0.06550 0.01078 -0.06034 0.39720 -0.00648 32 1PZ 0.22376 -0.06134 0.31083 0.14524 -0.37316 33 15 H 1S 0.24162 -0.02528 0.20289 0.10171 -0.24989 34 16 H 1S 0.13773 0.23845 -0.06248 -0.05665 0.28523 11 12 13 14 15 O O O O O Eigenvalues -- -0.49565 -0.47168 -0.46972 -0.42004 -0.41655 1 1 C 1S 0.07617 0.04107 0.02841 -0.00091 -0.01845 2 1PX 0.30089 0.00594 0.10530 0.03086 -0.44120 3 1PY 0.24629 0.27714 0.20651 -0.24361 0.03225 4 1PZ 0.19480 -0.04940 -0.25129 -0.34964 -0.03058 5 2 H 1S -0.20176 0.01595 0.14442 0.29483 0.12683 6 3 H 1S -0.09557 -0.16322 -0.24643 -0.01803 0.08051 7 4 C 1S 0.07642 -0.04088 0.02851 0.00126 -0.01841 8 1PX -0.29912 0.00375 -0.10486 0.02568 0.44171 9 1PY 0.24759 -0.27638 0.20767 0.24304 0.03312 10 1PZ 0.19604 0.04882 -0.25203 0.34982 -0.02553 11 5 H 1S -0.09571 0.16269 -0.24703 0.01546 0.08144 12 6 H 1S -0.20149 -0.01642 0.14561 -0.29619 0.12194 13 7 C 1S -0.02846 -0.03651 -0.06277 0.01244 0.01295 14 1PX 0.34832 0.00420 -0.09791 -0.00050 0.26335 15 1PY 0.10756 0.27853 0.28656 0.15507 0.01591 16 1PZ -0.15592 -0.08461 0.05343 -0.12782 0.08774 17 8 H 1S 0.23113 0.17451 0.07873 0.14728 0.12281 18 9 C 1S 0.01318 -0.09717 0.00604 0.02365 -0.00265 19 1PX -0.13257 0.43206 -0.00151 -0.02491 -0.32987 20 1PY -0.06181 -0.00721 -0.17484 -0.34456 -0.03183 21 1PZ -0.11057 0.13593 0.31399 -0.17300 0.03437 22 10 H 1S -0.07688 0.05454 0.24634 -0.13169 0.02910 23 11 H 1S -0.06553 0.24197 -0.06863 0.02554 -0.27708 24 12 C 1S -0.02890 0.03643 -0.06255 -0.01275 0.01282 25 1PX -0.34735 0.00277 0.09950 0.00266 -0.26339 26 1PY 0.10934 -0.27800 0.28694 -0.15487 0.01480 27 1PZ -0.15638 0.08450 0.05324 0.12669 0.08946 28 13 H 1S 0.23065 -0.17436 0.07959 -0.14907 0.12034 29 14 C 1S 0.01336 0.09732 0.00574 -0.02350 -0.00296 30 1PX 0.13079 0.43220 0.00010 -0.02771 0.32927 31 1PY -0.06247 0.00360 -0.17538 0.34472 -0.02858 32 1PZ -0.11190 -0.13541 0.31475 0.17241 0.03652 33 15 H 1S -0.07795 -0.05459 0.24661 0.13158 0.03030 34 16 H 1S -0.06397 -0.24181 -0.06905 -0.02161 -0.27720 16 17 18 19 20 O O V V V Eigenvalues -- -0.39560 -0.34798 0.05456 0.14762 0.15683 1 1 C 1S -0.00994 0.05001 -0.03811 0.11941 0.14051 2 1PX 0.01276 -0.00287 0.05024 -0.10505 0.59147 3 1PY -0.24073 0.10037 -0.07825 0.34753 -0.08435 4 1PZ 0.27837 0.05950 -0.03001 0.12161 -0.03073 5 2 H 1S -0.19521 -0.04053 0.00777 0.07941 0.05651 6 3 H 1S 0.28534 -0.01120 0.01887 0.11486 0.07028 7 4 C 1S 0.00977 0.05004 0.03816 0.11893 -0.14113 8 1PX 0.01422 0.00363 0.05077 0.10861 0.59156 9 1PY 0.24075 0.10045 0.07797 0.34670 0.07973 10 1PZ -0.27836 0.05947 0.03014 0.12230 0.02920 11 5 H 1S -0.28503 -0.01153 -0.01896 0.11509 -0.07056 12 6 H 1S 0.19607 -0.04030 -0.00767 0.07884 -0.05668 13 7 C 1S -0.01654 0.00418 0.00472 -0.08014 0.05197 14 1PX -0.02320 -0.01090 0.00202 -0.07846 0.13503 15 1PY 0.25941 0.22777 0.25090 0.19661 -0.09423 16 1PZ -0.08393 0.59324 0.64119 -0.10666 -0.01802 17 8 H 1S 0.18520 -0.01131 -0.00536 -0.13024 -0.07465 18 9 C 1S -0.01468 -0.00831 -0.01452 -0.06332 -0.08366 19 1PX -0.01063 0.04312 0.01593 0.06018 0.19100 20 1PY -0.24027 -0.04452 0.01449 0.47971 0.04826 21 1PZ 0.20886 -0.18211 -0.00401 0.04539 0.08155 22 10 H 1S 0.16785 -0.18431 -0.11199 -0.00157 -0.01421 23 11 H 1S -0.07297 0.08334 0.03459 -0.01520 -0.15989 24 12 C 1S 0.01649 0.00416 -0.00467 -0.08019 -0.05241 25 1PX -0.02454 0.01176 0.00101 0.07980 0.13591 26 1PY -0.25931 0.22776 -0.25101 0.19620 0.09399 27 1PZ 0.08368 0.59318 -0.64116 -0.10654 0.01802 28 13 H 1S -0.18537 -0.01127 0.00539 -0.13024 0.07473 29 14 C 1S 0.01452 -0.00833 0.01448 -0.06329 0.08453 30 1PX -0.00942 -0.04331 0.01580 -0.05705 0.19189 31 1PY 0.24052 -0.04434 -0.01464 0.47996 -0.05029 32 1PZ -0.20881 -0.18225 0.00409 0.04473 -0.08235 33 15 H 1S -0.16763 -0.18444 0.11206 -0.00151 0.01498 34 16 H 1S 0.07330 0.08352 -0.03468 -0.01494 0.15991 21 22 23 24 25 V V V V V Eigenvalues -- 0.17054 0.17149 0.18698 0.20181 0.21160 1 1 C 1S -0.09848 -0.15197 -0.24540 -0.02889 -0.03637 2 1PX 0.05514 0.06042 -0.24372 0.00050 -0.10911 3 1PY -0.18666 -0.31389 -0.23907 -0.16109 -0.06059 4 1PZ -0.13503 -0.10097 -0.15076 0.33808 0.16074 5 2 H 1S -0.09959 -0.00902 -0.09176 0.34346 0.14452 6 3 H 1S 0.04910 -0.06325 0.02678 -0.31484 -0.15168 7 4 C 1S -0.09794 0.15211 0.24525 -0.02964 0.03623 8 1PX -0.05812 0.06232 -0.24208 -0.00058 -0.10928 9 1PY -0.18605 0.31317 0.23955 -0.16276 0.06292 10 1PZ -0.13555 0.10225 0.15319 0.33578 -0.16294 11 5 H 1S 0.04922 0.06265 -0.02780 -0.31357 0.15430 12 6 H 1S -0.09951 0.00945 0.09319 0.34222 -0.14681 13 7 C 1S -0.17030 -0.15860 0.07372 -0.05234 -0.11739 14 1PX -0.12810 -0.20158 0.29115 -0.03367 0.18297 15 1PY 0.31472 0.19975 -0.14546 0.05173 0.09908 16 1PZ -0.09555 -0.13986 -0.00379 -0.03625 0.03589 17 8 H 1S -0.08672 0.05479 -0.13794 0.00781 -0.06849 18 9 C 1S 0.24789 -0.01597 -0.17335 0.05495 0.03029 19 1PX -0.31412 -0.01892 0.25441 -0.20021 0.20726 20 1PY 0.08779 0.48038 0.00004 0.04235 0.00523 21 1PZ -0.27869 -0.00212 0.22571 0.12241 -0.31923 22 10 H 1S 0.12129 0.01617 -0.11466 -0.18742 0.31368 23 11 H 1S 0.03562 0.02100 -0.03994 0.19819 -0.32282 24 12 C 1S -0.17000 0.15866 -0.07401 -0.05214 0.11709 25 1PX 0.12929 -0.20299 0.29224 0.03372 0.18257 26 1PY 0.31332 -0.19873 0.14417 0.05107 -0.10076 27 1PZ -0.09551 0.13977 0.00378 -0.03669 -0.03552 28 13 H 1S -0.08706 -0.05463 0.13778 0.00766 0.06929 29 14 C 1S 0.24755 0.01587 0.17369 0.05453 -0.03078 30 1PX 0.31422 -0.02205 0.25533 0.20052 0.20703 31 1PY 0.08529 -0.48032 -0.00129 0.04176 -0.00637 32 1PZ -0.27800 0.00290 -0.22526 0.12488 0.32011 33 15 H 1S 0.12126 -0.01648 0.11421 -0.18942 -0.31383 34 16 H 1S 0.03498 -0.02091 0.04034 0.19948 0.32359 26 27 28 29 30 V V V V V Eigenvalues -- 0.21381 0.22908 0.23239 0.23273 0.23831 1 1 C 1S -0.08494 0.01276 -0.12712 -0.07279 0.09890 2 1PX 0.02700 -0.01269 0.06009 0.01098 -0.04569 3 1PY 0.12447 0.17308 0.06657 0.15419 -0.06962 4 1PZ -0.18028 -0.21428 0.15291 -0.30787 -0.00739 5 2 H 1S -0.08799 -0.18211 0.22141 -0.18715 -0.07866 6 3 H 1S 0.26114 0.21108 0.05029 0.31644 -0.10111 7 4 C 1S -0.08496 -0.01225 -0.13138 0.06437 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0.08158 0.03654 0.03343 28 13 H 1S 0.22080 -0.20409 0.28733 0.23832 0.34961 29 14 C 1S -0.05943 -0.23083 -0.21349 0.08623 0.27119 30 1PX 0.24770 0.01834 0.00661 0.01979 -0.14862 31 1PY 0.01041 -0.05732 0.02150 -0.01978 0.12669 32 1PZ 0.23734 0.02064 -0.27490 0.19265 0.03073 33 15 H 1S -0.20943 0.13252 0.36469 -0.23023 -0.18382 34 16 H 1S 0.34464 0.18247 0.05320 0.01151 -0.27961 31 32 33 34 V V V V Eigenvalues -- 0.24066 0.24076 0.24222 0.24733 1 1 C 1S -0.10657 0.34506 -0.38737 -0.08177 2 1PX 0.07645 -0.21083 0.03850 -0.04285 3 1PY 0.08622 -0.10818 0.14575 0.10606 4 1PZ 0.10469 -0.04295 0.09270 0.09959 5 2 H 1S 0.18737 -0.30675 0.34984 0.12051 6 3 H 1S 0.08695 -0.30069 0.29593 0.04656 7 4 C 1S 0.10434 0.34461 0.38867 0.08226 8 1PX 0.07437 0.21058 0.03826 -0.04335 9 1PY -0.08587 -0.10895 -0.14611 -0.10587 10 1PZ -0.10473 -0.04470 -0.09348 -0.09987 11 5 H 1S -0.08520 -0.29990 -0.29700 -0.04707 12 6 H 1S -0.18533 -0.30739 -0.35108 -0.12096 13 7 C 1S -0.15803 -0.03432 -0.01333 0.18141 14 1PX 0.37944 -0.02037 -0.13013 -0.11715 15 1PY 0.22928 -0.04707 -0.17778 0.23159 16 1PZ -0.10187 0.00919 0.05947 -0.11391 17 8 H 1S -0.24693 0.06041 0.19780 -0.23404 18 9 C 1S -0.05484 -0.21796 -0.07646 0.33566 19 1PX -0.25410 -0.09368 0.07638 0.11366 20 1PY 0.03760 0.10089 0.04175 0.02285 21 1PZ 0.04049 -0.02375 0.00448 0.12192 22 10 H 1S 0.00032 0.15582 0.05164 -0.29545 23 11 H 1S 0.24214 0.20023 -0.00378 -0.24011 24 12 C 1S 0.15829 -0.03313 0.01305 -0.18135 25 1PX 0.37780 0.02339 -0.12871 -0.11870 26 1PY -0.23109 -0.04900 0.17832 -0.23078 27 1PZ 0.10205 0.01004 -0.05958 0.11374 28 13 H 1S 0.24636 0.06254 -0.19730 0.23392 29 14 C 1S 0.05719 -0.21746 0.07635 -0.33527 30 1PX -0.25520 0.09214 0.07601 0.11355 31 1PY -0.03671 0.10031 -0.04181 -0.02361 32 1PZ -0.04014 -0.02444 -0.00418 -0.12143 33 15 H 1S -0.00234 0.15611 -0.05169 0.29493 34 16 H 1S -0.24410 0.19804 0.00379 0.23984 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08719 2 1PX -0.02015 0.99658 3 1PY -0.03530 0.02858 1.03140 4 1PZ 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0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.01884 17 8 H 1S 0.00000 0.86556 18 9 C 1S 0.00000 0.00000 1.08170 19 1PX 0.00000 0.00000 0.00000 1.07151 20 1PY 0.00000 0.00000 0.00000 0.00000 0.98621 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PZ 1.11538 22 10 H 1S 0.00000 0.85914 23 11 H 1S 0.00000 0.00000 0.87131 24 12 C 1S 0.00000 0.00000 0.00000 1.11046 25 1PX 0.00000 0.00000 0.00000 0.00000 1.00369 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PY 1.02318 27 1PZ 0.00000 1.01883 28 13 H 1S 0.00000 0.00000 0.86557 29 14 C 1S 0.00000 0.00000 0.00000 1.08170 30 1PX 0.00000 0.00000 0.00000 0.00000 1.07137 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 0.98622 32 1PZ 0.00000 1.11550 33 15 H 1S 0.00000 0.00000 0.85916 34 16 H 1S 0.00000 0.00000 0.00000 0.87130 Gross orbital populations: 1 1 1 C 1S 1.08719 2 1PX 0.99658 3 1PY 1.03140 4 1PZ 1.12824 5 2 H 1S 0.87184 6 3 H 1S 0.87779 7 4 C 1S 1.08718 8 1PX 0.99619 9 1PY 1.03190 10 1PZ 1.12812 11 5 H 1S 0.87780 12 6 H 1S 0.87180 13 7 C 1S 1.11046 14 1PX 1.00411 15 1PY 1.02278 16 1PZ 1.01884 17 8 H 1S 0.86556 18 9 C 1S 1.08170 19 1PX 1.07151 20 1PY 0.98621 21 1PZ 1.11538 22 10 H 1S 0.85914 23 11 H 1S 0.87131 24 12 C 1S 1.11046 25 1PX 1.00369 26 1PY 1.02318 27 1PZ 1.01883 28 13 H 1S 0.86557 29 14 C 1S 1.08170 30 1PX 1.07137 31 1PY 0.98622 32 1PZ 1.11550 33 15 H 1S 0.85916 34 16 H 1S 0.87130 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.243408 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.871841 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.877790 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.243389 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.877797 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871799 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.156200 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865561 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.254788 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859140 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.871308 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156156 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 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 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.865568 0.000000 0.000000 0.000000 14 C 0.000000 4.254794 0.000000 0.000000 15 H 0.000000 0.000000 0.859159 0.000000 16 H 0.000000 0.000000 0.000000 0.871303 Mulliken charges: 1 1 C -0.243408 2 H 0.128159 3 H 0.122210 4 C -0.243389 5 H 0.122203 6 H 0.128201 7 C -0.156200 8 H 0.134439 9 C -0.254788 10 H 0.140860 11 H 0.128692 12 C -0.156156 13 H 0.134432 14 C -0.254794 15 H 0.140841 16 H 0.128697 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006961 4 C 0.007015 7 C -0.021761 9 C 0.014764 12 C -0.021724 14 C 0.014744 APT charges: 1 1 C -0.243408 2 H 0.128159 3 H 0.122210 4 C -0.243389 5 H 0.122203 6 H 0.128201 7 C -0.156200 8 H 0.134439 9 C -0.254788 10 H 0.140860 11 H 0.128692 12 C -0.156156 13 H 0.134432 14 C -0.254794 15 H 0.140841 16 H 0.128697 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.006961 4 C 0.007015 7 C -0.021761 9 C 0.014764 12 C -0.021724 14 C 0.014744 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0021 Y= -0.4674 Z= 0.2186 Tot= 0.5160 N-N= 1.464673528888D+02 E-N=-2.510021985330D+02 KE=-2.116446047312D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074422 -1.101762 2 O -0.947594 -0.976022 3 O -0.945316 -0.963985 4 O -0.796625 -0.808127 5 O -0.758694 -0.774660 6 O -0.624869 -0.660268 7 O -0.616112 -0.612703 8 O -0.592623 -0.598288 9 O -0.513332 -0.470867 10 O -0.499005 -0.526542 11 O -0.495647 -0.489366 12 O -0.471677 -0.475177 13 O -0.469718 -0.482285 14 O -0.420037 -0.428996 15 O -0.416549 -0.418337 16 O -0.395601 -0.424621 17 O -0.347984 -0.370224 18 V 0.054564 -0.251920 19 V 0.147619 -0.186533 20 V 0.156833 -0.183987 21 V 0.170538 -0.193608 22 V 0.171492 -0.167380 23 V 0.186977 -0.185639 24 V 0.201813 -0.242798 25 V 0.211602 -0.222584 26 V 0.213812 -0.234897 27 V 0.229084 -0.222811 28 V 0.232394 -0.227677 29 V 0.232734 -0.215923 30 V 0.238311 -0.227115 31 V 0.240657 -0.175027 32 V 0.240760 -0.235222 33 V 0.242216 -0.233290 34 V 0.247332 -0.211122 Total kinetic energy from orbitals=-2.116446047312D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 41.069 -0.047 25.545 0.002 -2.189 20.651 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 0.000000055 -0.000001167 0.000001914 2 1 -0.000000029 -0.000000467 0.000000208 3 1 0.000000321 0.000000270 0.000000369 4 6 0.000000748 -0.000000005 -0.000000584 5 1 -0.000000008 -0.000000068 -0.000000250 6 1 -0.000000051 0.000000526 -0.000000065 7 6 0.000000972 0.000000516 0.000000124 8 1 -0.000000055 -0.000000208 0.000000004 9 6 0.000000256 -0.000000516 -0.000001079 10 1 0.000000257 -0.000000116 0.000000255 11 1 0.000000301 -0.000000006 -0.000000026 12 6 -0.000000063 0.000001133 0.000001436 13 1 0.000000130 -0.000000150 0.000000053 14 6 -0.000001967 0.000000057 -0.000002203 15 1 -0.000000769 -0.000000023 0.000000228 16 1 -0.000000097 0.000000226 -0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002203 RMS 0.000000690 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001409 RMS 0.000000417 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00009 0.00257 0.00759 0.01584 0.01699 Eigenvalues --- 0.02803 0.03003 0.03091 0.03261 0.03349 Eigenvalues --- 0.03451 0.03783 0.04396 0.06535 0.06653 Eigenvalues --- 0.07174 0.07498 0.07620 0.08535 0.09237 Eigenvalues --- 0.10095 0.10405 0.10469 0.14233 0.15535 Eigenvalues --- 0.16531 0.24310 0.24744 0.25317 0.25328 Eigenvalues --- 0.25401 0.25422 0.26114 0.27130 0.27484 Eigenvalues --- 0.27921 0.33260 0.34595 0.35938 0.37471 Eigenvalues --- 0.43495 0.71434 RFO step: Lambda=-9.38971633D-05 EMin=-9.38822622D-05 I= 1 Eig= -9.39D-05 Dot1= -7.53D-07 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 7.53D-07. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 3.04D-08. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05812523 RMS(Int)= 0.00196867 Iteration 2 RMS(Cart)= 0.00238809 RMS(Int)= 0.00052464 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00052464 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09316 0.00000 0.00000 -0.00034 -0.00034 2.09281 R2 2.08962 0.00000 0.00000 0.00044 0.00044 2.09006 R3 2.91150 0.00000 0.00000 -0.00003 -0.00052 2.91098 R4 2.91014 0.00000 0.00000 0.00176 0.00156 2.91170 R5 2.08959 0.00000 0.00000 -0.00043 -0.00043 2.08916 R6 2.09318 0.00000 0.00000 0.00035 0.00035 2.09352 R7 2.91007 0.00000 0.00000 -0.00176 -0.00197 2.90810 R8 2.04915 0.00000 0.00000 -0.00046 -0.00046 2.04869 R9 2.83517 0.00000 0.00000 0.00026 0.00049 2.83566 R10 2.52772 0.00000 0.00000 0.00000 0.00049 2.52821 R11 2.09929 0.00000 0.00000 -0.00088 -0.00088 2.09841 R12 2.09019 0.00000 0.00000 -0.00047 -0.00047 2.08972 R13 2.04917 0.00000 0.00000 0.00048 0.00048 2.04965 R14 2.83516 0.00000 0.00000 -0.00026 0.00000 2.83515 R15 2.09933 0.00000 0.00000 0.00088 0.00088 2.10022 R16 2.09021 0.00000 0.00000 0.00048 0.00048 2.09069 A1 1.84888 0.00000 0.00000 -0.00099 -0.00135 1.84753 A2 1.89686 0.00000 0.00000 -0.00224 -0.00155 1.89531 A3 1.89404 0.00000 0.00000 0.00147 0.00223 1.89627 A4 1.91363 0.00000 0.00000 -0.00049 0.00029 1.91392 A5 1.90169 0.00000 0.00000 -0.00403 -0.00329 1.89839 A6 2.00247 0.00000 0.00000 0.00580 0.00334 2.00582 A7 1.91365 0.00000 0.00000 0.00046 0.00127 1.91492 A8 1.89695 0.00000 0.00000 0.00225 0.00289 1.89984 A9 2.00222 0.00000 0.00000 -0.00585 -0.00828 1.99393 A10 1.84892 0.00000 0.00000 0.00099 0.00062 1.84955 A11 1.90187 0.00000 0.00000 0.00406 0.00484 1.90671 A12 1.89397 0.00000 0.00000 -0.00143 -0.00073 1.89324 A13 2.04013 0.00000 0.00000 0.00245 0.00267 2.04280 A14 2.15218 0.00000 0.00000 0.00121 0.00144 2.15362 A15 2.09087 0.00000 0.00000 -0.00363 -0.00412 2.08676 A16 1.95095 0.00000 0.00000 -0.01480 -0.01605 1.93490 A17 1.91157 0.00000 0.00000 0.00331 0.00347 1.91504 A18 1.91284 0.00000 0.00000 0.00263 0.00317 1.91600 A19 1.89647 0.00000 0.00000 0.00585 0.00617 1.90264 A20 1.93878 0.00000 0.00000 0.00250 0.00293 1.94171 A21 1.85032 0.00000 0.00000 0.00149 0.00130 1.85163 A22 2.15212 0.00000 0.00000 -0.00129 -0.00108 2.15104 A23 2.09104 0.00000 0.00000 0.00379 0.00335 2.09438 A24 2.04002 0.00000 0.00000 -0.00253 -0.00232 2.03770 A25 1.95162 0.00000 0.00000 0.01488 0.01360 1.96522 A26 1.91142 0.00000 0.00000 -0.00332 -0.00315 1.90827 A27 1.91272 0.00000 0.00000 -0.00263 -0.00208 1.91064 A28 1.89621 0.00000 0.00000 -0.00588 -0.00552 1.89070 A29 1.93867 0.00000 0.00000 -0.00255 -0.00215 1.93652 A30 1.85026 0.00000 0.00000 -0.00150 -0.00169 1.84856 D1 -2.01036 0.00000 0.00000 0.14251 0.14214 -1.86822 D2 0.00325 0.00000 0.00000 0.14519 0.14520 0.14844 D3 2.12649 0.00000 0.00000 0.14103 0.14078 2.26727 D4 0.00313 0.00000 0.00000 0.13982 0.13983 0.14296 D5 2.01674 0.00000 0.00000 0.14250 0.14288 2.15962 D6 -2.14320 0.00000 0.00000 0.13835 0.13847 -2.00474 D7 2.14939 0.00000 0.00000 0.13833 0.13814 2.28752 D8 -2.12019 0.00000 0.00000 0.14101 0.14119 -1.97900 D9 0.00305 0.00000 0.00000 0.13685 0.13677 0.13982 D10 -1.44078 0.00000 0.00000 -0.10227 -0.10222 -1.54300 D11 2.73959 0.00000 0.00000 -0.10228 -0.10196 2.63763 D12 0.71678 0.00000 0.00000 -0.09710 -0.09699 0.61980 D13 2.83685 0.00000 0.00000 -0.09976 -0.10007 2.73678 D14 0.73404 0.00000 0.00000 -0.09977 -0.09981 0.63422 D15 -1.28877 0.00000 0.00000 -0.09459 -0.09484 -1.38361 D16 0.68419 0.00000 0.00000 -0.10013 -0.10027 0.58392 D17 -1.41862 0.00000 0.00000 -0.10014 -0.10001 -1.51863 D18 2.84176 0.00000 0.00000 -0.09496 -0.09504 2.74672 D19 -0.68864 0.00000 0.00000 -0.09934 -0.09910 -0.78773 D20 1.41417 0.00000 0.00000 -0.09934 -0.09941 1.31476 D21 -2.84598 0.00000 0.00000 -0.09418 -0.09403 -2.94001 D22 -2.84129 0.00000 0.00000 -0.09893 -0.09859 -2.93987 D23 -0.73848 0.00000 0.00000 -0.09893 -0.09890 -0.83738 D24 1.28456 0.00000 0.00000 -0.09376 -0.09352 1.19103 D25 1.43623 0.00000 0.00000 -0.10148 -0.10150 1.33474 D26 -2.74415 0.00000 0.00000 -0.10148 -0.10181 -2.84595 D27 -0.72111 0.00000 0.00000 -0.09631 -0.09643 -0.81754 D28 -2.41954 0.00000 0.00000 0.02597 0.02570 -2.39384 D29 1.75205 0.00000 0.00000 0.02730 0.02745 1.77950 D30 -0.27691 0.00000 0.00000 0.02059 0.02047 -0.25643 D31 0.72577 0.00000 0.00000 0.01805 0.01758 0.74334 D32 -1.38583 0.00000 0.00000 0.01938 0.01933 -1.36650 D33 2.86840 0.00000 0.00000 0.01267 0.01235 2.88074 D34 0.00002 0.00000 0.00000 0.00103 0.00103 0.00106 D35 -3.13722 0.00000 0.00000 0.00952 0.00930 -3.12793 D36 3.13765 0.00000 0.00000 0.00949 0.00970 -3.13583 D37 0.00041 0.00000 0.00000 0.01798 0.01797 0.01837 D38 -0.72495 0.00000 0.00000 0.01889 0.01935 -0.70561 D39 1.38670 0.00000 0.00000 0.02024 0.02031 1.40702 D40 -2.86782 0.00000 0.00000 0.01347 0.01381 -2.85402 D41 2.42071 0.00000 0.00000 0.02684 0.02708 2.44779 D42 -1.75082 0.00000 0.00000 0.02819 0.02805 -1.72277 D43 0.27784 0.00000 0.00000 0.02142 0.02154 0.29939 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.223867 0.001800 NO RMS Displacement 0.058140 0.001200 NO Predicted change in Energy=-1.764600D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.270562 0.002917 0.038605 2 1 0 -0.129983 -0.278077 -0.954922 3 1 0 -0.055353 -0.794431 0.732343 4 6 0 1.808818 0.024483 -0.040164 5 1 0 2.222007 -0.849987 0.495362 6 1 0 2.114783 -0.093608 -1.098350 7 6 0 1.726106 2.525338 0.019011 8 1 0 2.332659 3.363910 -0.303795 9 6 0 2.451941 1.308452 0.513033 10 1 0 2.421361 1.294716 1.622958 11 1 0 3.522112 1.340154 0.236285 12 6 0 0.388550 2.529848 -0.009613 13 1 0 -0.195881 3.373900 -0.359523 14 6 0 -0.376114 1.332445 0.472479 15 1 0 -0.425506 1.372797 1.582035 16 1 0 -1.424568 1.364647 0.120765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107470 0.000000 3 H 1.106010 1.766085 0.000000 4 C 1.540423 2.165012 2.177733 0.000000 5 H 2.178120 2.821747 2.290331 1.105536 0.000000 6 H 2.168671 2.256895 2.924394 1.107844 1.767349 7 C 2.912319 3.500393 3.834489 2.502922 3.444655 8 H 3.957999 4.444395 4.905913 3.390528 4.290434 9 C 2.586101 3.367239 3.279747 1.538899 2.170724 10 H 2.967298 3.953290 3.360334 2.180522 2.431248 11 H 3.521344 4.168387 4.195329 2.177795 2.560101 12 C 2.530144 3.007812 3.434877 2.880096 3.878125 13 H 3.426310 3.700781 4.311253 3.916555 4.941481 14 C 1.540806 2.166065 2.166568 2.597595 3.393194 15 H 2.177902 3.041196 2.357088 3.072732 3.623665 16 H 2.175897 2.351935 2.628763 3.503816 4.282807 6 7 8 9 10 6 H 0.000000 7 C 2.873751 0.000000 8 H 3.554324 1.084119 0.000000 9 C 2.162407 1.500568 2.215027 0.000000 10 H 3.070334 2.137863 2.828747 1.110431 0.000000 11 H 2.411950 2.162754 2.408749 1.105830 1.771039 12 C 3.323816 1.337870 2.135828 2.454089 2.884989 13 H 4.231861 2.134802 2.529174 3.469639 3.886283 14 C 3.271957 2.459259 3.473745 2.828448 3.025044 15 H 3.973396 2.898418 3.889519 3.070278 2.848231 16 H 4.017431 3.359212 4.277155 3.896711 4.129485 11 12 13 14 15 11 H 0.000000 12 C 3.360811 0.000000 13 H 4.279554 1.084629 0.000000 14 C 3.905383 1.500299 2.211843 0.000000 15 H 4.170827 2.129506 2.797640 1.111387 0.000000 16 H 4.948090 2.159187 2.403632 1.106343 1.770170 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.925894 -1.112710 -0.136131 2 1 0 -1.360329 -1.338459 -1.129505 3 1 0 -1.352422 -1.861269 0.557403 4 6 0 0.602007 -1.291676 -0.216091 5 1 0 0.898124 -2.212883 0.318607 6 1 0 0.889237 -1.447909 -1.274585 7 6 0 0.845849 1.198600 -0.155412 8 1 0 1.556254 1.951222 -0.478209 9 6 0 1.407310 -0.102807 0.337341 10 1 0 1.375979 -0.113189 1.447282 11 1 0 2.472296 -0.210609 0.059774 12 6 0 -0.479740 1.377346 -0.182987 13 1 0 -0.949473 2.290579 -0.531952 14 6 0 -1.393545 0.289443 0.299015 15 1 0 -1.436480 0.335139 1.408632 16 1 0 -2.429114 0.458198 -0.051860 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6212097 4.5930738 2.5833734 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4880958969 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\Product optimised attempt 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997830 -0.000270 0.000436 0.065839 Ang= -7.55 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) = -0.179468911756E-02 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002082 -0.000168407 -0.000001832 2 1 -0.000000144 -0.000011382 0.000004039 3 1 0.000082338 0.000021963 0.000040617 4 6 -0.000008879 -0.000206309 0.000018050 5 1 -0.000054166 -0.000002353 0.000005730 6 1 -0.000028692 0.000021396 -0.000012323 7 6 -0.000258256 0.000057077 0.000077330 8 1 -0.000023934 -0.000023226 0.000008534 9 6 0.000182991 0.000102349 -0.000082370 10 1 -0.000001835 0.000015854 -0.000016837 11 1 -0.000027747 0.000027334 -0.000008336 12 6 0.000258988 0.000050816 0.000106076 13 1 0.000022630 -0.000020904 0.000015908 14 6 -0.000159660 0.000097751 -0.000097766 15 1 -0.000024005 0.000004048 -0.000020331 16 1 0.000038290 0.000033993 -0.000036489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258988 RMS 0.000084959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000212538 RMS 0.000044918 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.00009 0.00169 0.00759 0.01580 0.01699 Eigenvalues --- 0.02802 0.03003 0.03089 0.03244 0.03347 Eigenvalues --- 0.03449 0.03780 0.04272 0.06534 0.06648 Eigenvalues --- 0.07174 0.07496 0.07620 0.08529 0.09234 Eigenvalues --- 0.10093 0.10404 0.10469 0.14232 0.15489 Eigenvalues --- 0.16493 0.24304 0.24714 0.25317 0.25327 Eigenvalues --- 0.25400 0.25418 0.26066 0.27127 0.27471 Eigenvalues --- 0.27921 0.33103 0.34589 0.35918 0.37454 Eigenvalues --- 0.43323 0.71227 Eigenvalue 1 is -9.39D-05 should be greater than 0.000000 Eigenvector: D2 D5 D1 D3 D8 1 -0.23940 -0.23520 -0.23507 -0.23293 -0.23168 D4 D6 D7 D9 D11 1 -0.23087 -0.22874 -0.22736 -0.22522 0.19315 Use linear search instead of GDIIS. RFO step: Lambda=-1.28172135D-04 EMin=-1.00000000D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.10548389 RMS(Int)= 0.10658701 Iteration 2 RMS(Cart)= 0.08722703 RMS(Int)= 0.01875253 Iteration 3 RMS(Cart)= 0.01659888 RMS(Int)= 0.00609956 Iteration 4 RMS(Cart)= 0.00025576 RMS(Int)= 0.00609453 Iteration 5 RMS(Cart)= 0.00000040 RMS(Int)= 0.00609453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09281 0.00000 0.00000 -0.00113 -0.00113 2.09169 R2 2.09006 -0.00001 0.00000 0.00194 0.00194 2.09199 R3 2.91098 -0.00001 0.00000 -0.00405 -0.01006 2.90092 R4 2.91170 0.00016 0.00000 0.00544 0.00139 2.91309 R5 2.08916 -0.00002 0.00000 -0.00126 -0.00126 2.08790 R6 2.09352 0.00000 0.00000 0.00151 0.00151 2.09503 R7 2.90810 0.00018 0.00000 -0.00489 -0.00553 2.90257 R8 2.04869 -0.00003 0.00000 -0.00003 -0.00003 2.04866 R9 2.83566 0.00003 0.00000 0.00044 0.00369 2.83935 R10 2.52821 -0.00021 0.00000 -0.00080 0.00487 2.53308 R11 2.09841 -0.00002 0.00000 -0.00274 -0.00274 2.09567 R12 2.08972 -0.00002 0.00000 -0.00121 -0.00121 2.08850 R13 2.04965 -0.00003 0.00000 0.00319 0.00319 2.05284 R14 2.83515 0.00002 0.00000 -0.00174 0.00090 2.83606 R15 2.10022 -0.00002 0.00000 0.00281 0.00281 2.10303 R16 2.09069 -0.00002 0.00000 0.00221 0.00221 2.09290 A1 1.84753 0.00002 0.00000 -0.00294 -0.00735 1.84018 A2 1.89531 -0.00003 0.00000 -0.00540 0.00448 1.89979 A3 1.89627 0.00001 0.00000 0.00769 0.01718 1.91345 A4 1.91392 0.00000 0.00000 -0.00470 0.00335 1.91727 A5 1.89839 0.00003 0.00000 -0.01118 -0.00246 1.89593 A6 2.00582 -0.00002 0.00000 0.01529 -0.01461 1.99120 A7 1.91492 0.00000 0.00000 0.00006 0.00955 1.92448 A8 1.89984 -0.00004 0.00000 0.00707 0.01251 1.91236 A9 1.99393 -0.00002 0.00000 -0.02206 -0.04706 1.94687 A10 1.84955 0.00001 0.00000 0.00336 -0.00051 1.84904 A11 1.90671 0.00003 0.00000 0.01544 0.02366 1.93037 A12 1.89324 0.00001 0.00000 -0.00214 0.00470 1.89794 A13 2.04280 -0.00001 0.00000 0.00158 0.00434 2.04715 A14 2.15362 -0.00003 0.00000 -0.00177 0.00095 2.15456 A15 2.08676 0.00004 0.00000 0.00009 -0.00571 2.08105 A16 1.93490 0.00003 0.00000 -0.04070 -0.05135 1.88356 A17 1.91504 -0.00002 0.00000 0.01006 0.01147 1.92651 A18 1.91600 0.00003 0.00000 0.00869 0.01312 1.92913 A19 1.90264 -0.00005 0.00000 0.01561 0.01714 1.91978 A20 1.94171 0.00000 0.00000 0.00453 0.00939 1.95110 A21 1.85163 0.00001 0.00000 0.00426 0.00263 1.85426 A22 2.15104 -0.00003 0.00000 -0.01012 -0.00726 2.14378 A23 2.09438 0.00004 0.00000 0.02499 0.01917 2.11355 A24 2.03770 -0.00002 0.00000 -0.01517 -0.01247 2.02522 A25 1.96522 0.00003 0.00000 0.05566 0.03665 2.00187 A26 1.90827 -0.00002 0.00000 -0.01110 -0.00839 1.89988 A27 1.91064 0.00002 0.00000 -0.00843 -0.00041 1.91023 A28 1.89070 -0.00005 0.00000 -0.02105 -0.01434 1.87636 A29 1.93652 0.00000 0.00000 -0.01328 -0.00854 1.92798 A30 1.84856 0.00001 0.00000 -0.00584 -0.00852 1.84005 D1 -1.86822 0.00001 0.00000 0.47616 0.47260 -1.39562 D2 0.14844 0.00001 0.00000 0.48418 0.48455 0.63299 D3 2.26727 -0.00002 0.00000 0.47175 0.46826 2.73553 D4 0.14296 0.00001 0.00000 0.46713 0.46813 0.61110 D5 2.15962 0.00001 0.00000 0.47514 0.48008 2.63971 D6 -2.00474 -0.00002 0.00000 0.46271 0.46380 -1.54094 D7 2.28752 0.00003 0.00000 0.45978 0.45700 2.74453 D8 -1.97900 0.00002 0.00000 0.46779 0.46896 -1.51005 D9 0.13982 0.00000 0.00000 0.45536 0.45267 0.59249 D10 -1.54300 -0.00004 0.00000 -0.40315 -0.40113 -1.94414 D11 2.63763 0.00000 0.00000 -0.40518 -0.40103 2.23660 D12 0.61980 -0.00001 0.00000 -0.38726 -0.38599 0.23381 D13 2.73678 -0.00008 0.00000 -0.39784 -0.40025 2.33653 D14 0.63422 -0.00004 0.00000 -0.39987 -0.40014 0.23408 D15 -1.38361 -0.00005 0.00000 -0.38195 -0.38510 -1.76871 D16 0.58392 -0.00008 0.00000 -0.39384 -0.39248 0.19144 D17 -1.51863 -0.00003 0.00000 -0.39588 -0.39238 -1.91101 D18 2.74672 -0.00005 0.00000 -0.37795 -0.37734 2.36938 D19 -0.78773 0.00008 0.00000 -0.26957 -0.26462 -1.05236 D20 1.31476 0.00003 0.00000 -0.26959 -0.26866 1.04610 D21 -2.94001 0.00004 0.00000 -0.25362 -0.25085 3.09233 D22 -2.93987 0.00006 0.00000 -0.26577 -0.26116 3.08215 D23 -0.83738 0.00001 0.00000 -0.26579 -0.26520 -1.10258 D24 1.19103 0.00003 0.00000 -0.24982 -0.24739 0.94365 D25 1.33474 0.00002 0.00000 -0.27681 -0.27612 1.05862 D26 -2.84595 -0.00003 0.00000 -0.27683 -0.28016 -3.12611 D27 -0.81754 -0.00001 0.00000 -0.26087 -0.26234 -1.07988 D28 -2.39384 -0.00004 0.00000 0.02015 0.01771 -2.37612 D29 1.77950 0.00000 0.00000 0.02312 0.02488 1.80438 D30 -0.25643 0.00002 0.00000 0.00581 0.00527 -0.25117 D31 0.74334 -0.00006 0.00000 -0.00372 -0.00808 0.73526 D32 -1.36650 -0.00002 0.00000 -0.00075 -0.00091 -1.36742 D33 2.88074 0.00000 0.00000 -0.01806 -0.02052 2.86022 D34 0.00106 0.00000 0.00000 0.00319 0.00398 0.00504 D35 -3.12793 -0.00002 0.00000 0.03325 0.03123 -3.09670 D36 -3.13583 0.00002 0.00000 0.02864 0.03144 -3.10439 D37 0.01837 0.00000 0.00000 0.05870 0.05869 0.07706 D38 -0.70561 0.00006 0.00000 0.12903 0.13464 -0.57096 D39 1.40702 0.00002 0.00000 0.13614 0.13741 1.54443 D40 -2.85402 0.00001 0.00000 0.10940 0.11448 -2.73953 D41 2.44779 0.00004 0.00000 0.15717 0.16011 2.60790 D42 -1.72277 0.00001 0.00000 0.16428 0.16288 -1.55989 D43 0.29939 -0.00001 0.00000 0.13755 0.13995 0.43933 Item Value Threshold Converged? Maximum Force 0.000213 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.733537 0.001800 NO RMS Displacement 0.198401 0.001200 NO Predicted change in Energy=-3.145167D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.297474 -0.024919 0.177583 2 1 0 -0.213120 -0.585472 -0.628794 3 1 0 0.156256 -0.631307 1.092939 4 6 0 1.792449 0.073791 -0.156844 5 1 0 2.306632 -0.867822 0.107191 6 1 0 1.920952 0.194343 -1.251393 7 6 0 1.762654 2.518473 0.087293 8 1 0 2.389134 3.367781 -0.160663 9 6 0 2.451479 1.266556 0.551822 10 1 0 2.352501 1.165099 1.651707 11 1 0 3.535898 1.292295 0.340127 12 6 0 0.427732 2.524645 -0.034126 13 1 0 -0.126691 3.385633 -0.396617 14 6 0 -0.393633 1.338295 0.378500 15 1 0 -0.640700 1.460836 1.456660 16 1 0 -1.367520 1.339276 -0.148878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106874 0.000000 3 H 1.107034 1.761507 0.000000 4 C 1.535101 2.163255 2.176292 0.000000 5 H 2.179944 2.640179 2.377342 1.104868 0.000000 6 H 2.173875 2.355845 3.048236 1.108641 1.767114 7 C 2.936623 3.748458 3.675997 2.457023 3.429767 8 H 3.999983 4.755952 4.748680 3.347598 4.244865 9 C 2.539233 3.453107 3.027001 1.535974 2.185004 10 H 2.795053 3.853258 2.891848 2.185284 2.553507 11 H 3.499838 4.303482 3.960928 2.184342 2.496289 12 C 2.561653 3.230658 3.362144 2.807882 3.880602 13 H 3.484464 3.978825 4.293559 3.835217 4.926131 14 C 1.541542 2.179015 2.166133 2.581573 3.497427 15 H 2.173402 2.952849 2.268148 3.232259 3.991301 16 H 2.177111 2.295128 2.783380 3.403956 4.293745 6 7 8 9 10 6 H 0.000000 7 C 2.686767 0.000000 8 H 3.388154 1.084104 0.000000 9 C 2.163950 1.502520 2.219610 0.000000 10 H 3.091373 2.151031 2.852689 1.108981 0.000000 11 H 2.519223 2.170676 2.423531 1.105189 1.771115 12 C 3.023533 1.340447 2.138688 2.453911 2.897436 13 H 3.886878 2.134423 2.526929 3.469436 3.908043 14 C 3.053274 2.475318 3.486159 2.851290 3.031882 15 H 3.936955 2.961397 3.928367 3.227701 3.014093 16 H 3.652460 3.353248 4.269358 3.883429 4.136545 11 12 13 14 15 11 H 0.000000 12 C 3.364440 0.000000 13 H 4.282455 1.086317 0.000000 14 C 3.929988 1.500776 2.205370 0.000000 15 H 4.326549 2.120302 2.720971 1.112873 0.000000 16 H 4.927966 2.154344 2.405953 1.107513 1.766578 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 -1.128493 -0.924044 0.001718 2 1 0 -1.801727 -1.275739 -0.803413 3 1 0 -1.459967 -1.453973 0.915406 4 6 0 0.311269 -1.329984 -0.343004 5 1 0 0.481426 -2.391178 -0.086788 6 1 0 0.466945 -1.252340 -1.437911 7 6 0 1.104042 0.981603 -0.087977 8 1 0 1.977666 1.573376 -0.336712 9 6 0 1.335771 -0.431786 0.366116 10 1 0 1.214341 -0.501371 1.466230 11 1 0 2.364929 -0.769654 0.146752 12 6 0 -0.152188 1.435679 -0.199775 13 1 0 -0.387806 2.435046 -0.554508 14 6 0 -1.321532 0.590622 0.213551 15 1 0 -1.507501 0.781852 1.293983 16 1 0 -2.241517 0.921437 -0.306809 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6834708 4.5720229 2.6022566 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6575929566 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\Product optimised attempt 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994210 -0.003360 0.000382 0.107401 Ang= -12.34 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) = -0.181652387346E-02 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000609234 -0.001667697 -0.000004014 2 1 -0.000183520 0.000508947 -0.000135874 3 1 0.000810309 0.000037246 0.000009815 4 6 0.000862566 -0.002601350 0.000180032 5 1 -0.000300870 0.000242019 0.000576110 6 1 -0.000147044 -0.000338263 -0.000022960 7 6 -0.002808965 0.000303529 0.000399834 8 1 -0.000291923 -0.000289460 0.000089521 9 6 0.001488469 0.001510823 -0.001334567 10 1 0.000159916 0.000123590 -0.000125725 11 1 -0.000351381 0.000370441 -0.000139919 12 6 0.003088031 0.000903526 0.001755430 13 1 0.000289464 -0.000268134 0.000197567 14 6 -0.002363228 0.000890255 -0.000742207 15 1 -0.000144342 0.000072348 -0.000268696 16 1 0.000501750 0.000202178 -0.000434348 ------------------------------------------------------------------- Cartesian Forces: Max 0.003088031 RMS 0.001003686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002422933 RMS 0.000529180 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.18D-05 DEPred=-3.15D-04 R= 6.94D-02 Trust test= 6.94D-02 RLast= 2.03D+00 DXMaxT set to 1.50D-01 ITU= -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00007 0.00431 0.00797 0.01592 0.01714 Eigenvalues --- 0.02798 0.03004 0.03089 0.03272 0.03374 Eigenvalues --- 0.03456 0.03777 0.04597 0.06551 0.06642 Eigenvalues --- 0.07172 0.07489 0.07613 0.08527 0.09198 Eigenvalues --- 0.10088 0.10392 0.10464 0.14219 0.14704 Eigenvalues --- 0.15831 0.24225 0.24819 0.25320 0.25327 Eigenvalues --- 0.25402 0.25424 0.26175 0.27074 0.27358 Eigenvalues --- 0.27922 0.32805 0.34495 0.35901 0.37236 Eigenvalues --- 0.43812 0.71365 RFO step: Lambda=-3.92829677D-04 EMin= 7.06857958D-05 Quartic linear search produced a step of -0.34196. Iteration 1 RMS(Cart)= 0.04410268 RMS(Int)= 0.00208734 Iteration 2 RMS(Cart)= 0.00124964 RMS(Int)= 0.00185068 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00185068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09169 -0.00007 0.00039 -0.00044 -0.00006 2.09163 R2 2.09199 -0.00012 -0.00066 0.00079 0.00013 2.09212 R3 2.90092 0.00086 0.00344 -0.00256 0.00282 2.90374 R4 2.91309 0.00196 -0.00048 -0.00088 0.00016 2.91325 R5 2.08790 -0.00021 0.00043 -0.00030 0.00013 2.08803 R6 2.09503 -0.00003 -0.00051 0.00062 0.00011 2.09513 R7 2.90257 0.00165 0.00189 0.00225 0.00407 2.90664 R8 2.04866 -0.00042 0.00001 0.00115 0.00116 2.04982 R9 2.83935 0.00005 -0.00126 0.00005 -0.00236 2.83699 R10 2.53308 -0.00242 -0.00167 -0.00168 -0.00512 2.52796 R11 2.09567 -0.00015 0.00094 0.00003 0.00096 2.09663 R12 2.08850 -0.00031 0.00041 -0.00012 0.00030 2.08880 R13 2.05284 -0.00043 -0.00109 0.00189 0.00080 2.05365 R14 2.83606 0.00063 -0.00031 -0.00204 -0.00308 2.83298 R15 2.10303 -0.00022 -0.00096 0.00004 -0.00092 2.10211 R16 2.09290 -0.00023 -0.00076 0.00101 0.00025 2.09315 A1 1.84018 0.00020 0.00251 0.00028 0.00420 1.84437 A2 1.89979 -0.00011 -0.00153 0.00203 -0.00277 1.89702 A3 1.91345 0.00012 -0.00587 0.00224 -0.00642 1.90703 A4 1.91727 -0.00002 -0.00115 -0.00472 -0.00825 1.90902 A5 1.89593 0.00011 0.00084 0.00013 -0.00192 1.89401 A6 1.99120 -0.00025 0.00500 0.00005 0.01441 2.00562 A7 1.92448 0.00031 -0.00327 -0.00080 -0.00697 1.91751 A8 1.91236 -0.00046 -0.00428 -0.00201 -0.00784 1.90452 A9 1.94687 -0.00020 0.01609 -0.00107 0.02240 1.96926 A10 1.84904 0.00009 0.00017 0.00122 0.00258 1.85161 A11 1.93037 0.00027 -0.00809 0.00178 -0.00852 1.92185 A12 1.89794 -0.00001 -0.00161 0.00099 -0.00280 1.89514 A13 2.04715 -0.00019 -0.00149 -0.00488 -0.00700 2.04015 A14 2.15456 -0.00033 -0.00032 -0.00513 -0.00608 2.14848 A15 2.08105 0.00052 0.00195 0.01000 0.01330 2.09435 A16 1.88356 0.00054 0.01756 0.00533 0.02549 1.90905 A17 1.92651 -0.00019 -0.00392 -0.00019 -0.00451 1.92199 A18 1.92913 0.00017 -0.00449 -0.00036 -0.00585 1.92328 A19 1.91978 -0.00060 -0.00586 -0.00364 -0.00973 1.91004 A20 1.95110 -0.00002 -0.00321 -0.00207 -0.00665 1.94446 A21 1.85426 0.00008 -0.00090 0.00073 0.00022 1.85448 A22 2.14378 -0.00042 0.00248 -0.00614 -0.00447 2.13931 A23 2.11355 0.00069 -0.00655 0.01396 0.00905 2.12259 A24 2.02522 -0.00026 0.00427 -0.00796 -0.00445 2.02077 A25 2.00187 -0.00004 -0.01253 0.01109 0.00460 2.00647 A26 1.89988 -0.00009 0.00287 -0.00099 0.00102 1.90090 A27 1.91023 0.00029 0.00014 -0.00038 -0.00279 1.90743 A28 1.87636 -0.00038 0.00490 -0.00255 0.00011 1.87646 A29 1.92798 0.00011 0.00292 -0.00656 -0.00506 1.92292 A30 1.84005 0.00010 0.00291 -0.00160 0.00212 1.84217 D1 -1.39562 -0.00032 -0.16161 0.08721 -0.07336 -1.46898 D2 0.63299 -0.00030 -0.16569 0.08704 -0.07875 0.55424 D3 2.73553 -0.00075 -0.16013 0.08624 -0.07308 2.66245 D4 0.61110 -0.00016 -0.16008 0.08610 -0.07435 0.53675 D5 2.63971 -0.00014 -0.16417 0.08593 -0.07974 2.55997 D6 -1.54094 -0.00059 -0.15860 0.08514 -0.07407 -1.61501 D7 2.74453 -0.00021 -0.15628 0.08274 -0.07294 2.67158 D8 -1.51005 -0.00019 -0.16036 0.08257 -0.07834 -1.58838 D9 0.59249 -0.00064 -0.15479 0.08178 -0.07267 0.51983 D10 -1.94414 -0.00053 0.13717 -0.12474 0.01162 -1.93252 D11 2.23660 0.00004 0.13713 -0.12812 0.00764 2.24424 D12 0.23381 -0.00018 0.13199 -0.12547 0.00606 0.23987 D13 2.33653 -0.00089 0.13687 -0.12635 0.01110 2.34763 D14 0.23408 -0.00031 0.13683 -0.12973 0.00712 0.24121 D15 -1.76871 -0.00053 0.13169 -0.12708 0.00555 -1.76316 D16 0.19144 -0.00077 0.13421 -0.12037 0.01328 0.20472 D17 -1.91101 -0.00019 0.13418 -0.12375 0.00930 -1.90171 D18 2.36938 -0.00041 0.12903 -0.12110 0.00773 2.37711 D19 -1.05236 0.00109 0.09049 0.00251 0.09157 -0.96078 D20 1.04610 0.00057 0.09187 0.00125 0.09281 1.13891 D21 3.09233 0.00066 0.08578 0.00182 0.08682 -3.10404 D22 3.08215 0.00064 0.08931 0.00302 0.09090 -3.11013 D23 -1.10258 0.00012 0.09069 0.00176 0.09214 -1.01044 D24 0.94365 0.00020 0.08460 0.00233 0.08615 1.02980 D25 1.05862 0.00038 0.09442 -0.00002 0.09415 1.15277 D26 -3.12611 -0.00014 0.09580 -0.00128 0.09539 -3.03072 D27 -1.07988 -0.00005 0.08971 -0.00071 0.08940 -0.99048 D28 -2.37612 -0.00035 -0.00606 -0.04760 -0.05320 -2.42933 D29 1.80438 -0.00009 -0.00851 -0.04849 -0.05751 1.74687 D30 -0.25117 0.00021 -0.00180 -0.04577 -0.04757 -0.29874 D31 0.73526 -0.00049 0.00276 -0.04804 -0.04432 0.69094 D32 -1.36742 -0.00023 0.00031 -0.04893 -0.04863 -1.41604 D33 2.86022 0.00007 0.00702 -0.04621 -0.03869 2.82153 D34 0.00504 0.00007 -0.00136 0.00055 -0.00123 0.00381 D35 -3.09670 -0.00026 -0.01068 0.00519 -0.00512 -3.10181 D36 -3.10439 0.00022 -0.01075 0.00098 -0.01069 -3.11508 D37 0.07706 -0.00011 -0.02007 0.00563 -0.01458 0.06248 D38 -0.57096 0.00073 -0.04604 0.08160 0.03386 -0.53710 D39 1.54443 0.00032 -0.04699 0.08565 0.03825 1.58268 D40 -2.73953 0.00028 -0.03915 0.07895 0.03821 -2.70133 D41 2.60790 0.00043 -0.05475 0.08595 0.03025 2.63815 D42 -1.55989 0.00002 -0.05570 0.09000 0.03463 -1.52526 D43 0.43933 -0.00002 -0.04786 0.08329 0.03459 0.47393 Item Value Threshold Converged? Maximum Force 0.002423 0.000450 NO RMS Force 0.000529 0.000300 NO Maximum Displacement 0.182707 0.001800 NO RMS Displacement 0.044000 0.001200 NO Predicted change in Energy=-3.614981D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.289322 -0.022749 0.162968 2 1 0 -0.205824 -0.560137 -0.668384 3 1 0 0.121278 -0.644695 1.063314 4 6 0 1.795909 0.055063 -0.129033 5 1 0 2.291400 -0.874748 0.203876 6 1 0 1.950959 0.110268 -1.225446 7 6 0 1.754896 2.524968 0.094684 8 1 0 2.371640 3.386134 -0.139049 9 6 0 2.467974 1.275256 0.523110 10 1 0 2.427855 1.187752 1.628416 11 1 0 3.539550 1.309802 0.254187 12 6 0 0.421088 2.532308 -0.007521 13 1 0 -0.135684 3.405609 -0.336701 14 6 0 -0.402777 1.338800 0.372246 15 1 0 -0.671267 1.445471 1.446463 16 1 0 -1.364823 1.348401 -0.176620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106842 0.000000 3 H 1.107104 1.764348 0.000000 4 C 1.536595 2.162477 2.171576 0.000000 5 H 2.176211 2.663821 2.345419 1.104938 0.000000 6 H 2.169430 2.326257 3.025909 1.108697 1.768930 7 C 2.939972 3.734243 3.695094 2.480355 3.443520 8 H 4.005964 4.743055 4.770471 3.380473 4.275413 9 C 2.561453 3.455071 3.079775 1.538125 2.180735 10 H 2.861150 3.907259 2.999583 2.184254 2.510347 11 H 3.513972 4.286681 4.019868 2.182089 2.516480 12 C 2.564127 3.223813 3.365995 2.835778 3.892401 13 H 3.490550 3.980210 4.293138 3.873026 4.950193 14 C 1.541627 2.174319 2.164824 2.594895 3.490950 15 H 2.173881 2.951555 2.267978 3.240737 3.962933 16 H 2.175217 2.286401 2.778195 3.415438 4.295945 6 7 8 9 10 6 H 0.000000 7 C 2.758979 0.000000 8 H 3.476857 1.084717 0.000000 9 C 2.163781 1.501269 2.214394 0.000000 10 H 3.087544 2.143212 2.821344 1.109490 0.000000 11 H 2.480286 2.164962 2.414499 1.105346 1.771798 12 C 3.112897 1.337738 2.133301 2.459978 2.917403 13 H 4.000402 2.129768 2.515177 3.472277 3.918202 14 C 3.098707 2.477820 3.485741 2.875414 3.100526 15 H 3.974661 2.979746 3.941992 3.276642 3.115138 16 H 3.691534 3.345230 4.256163 3.896833 4.203377 11 12 13 14 15 11 H 0.000000 12 C 3.359735 0.000000 13 H 4.271873 1.086742 0.000000 14 C 3.944202 1.499146 2.201282 0.000000 15 H 4.378460 2.118613 2.703454 1.112388 0.000000 16 H 4.923410 2.149351 2.401773 1.107646 1.767722 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 -1.075009 -0.989301 -0.005658 2 1 0 -1.705076 -1.369985 -0.832215 3 1 0 -1.401697 -1.539951 0.897524 4 6 0 0.392474 -1.330382 -0.307788 5 1 0 0.614602 -2.360504 0.024471 6 1 0 0.548942 -1.321073 -1.405349 7 6 0 1.035969 1.055194 -0.090768 8 1 0 1.864661 1.712597 -0.330983 9 6 0 1.379670 -0.342354 0.336475 10 1 0 1.324824 -0.414408 1.442264 11 1 0 2.417261 -0.604999 0.060408 12 6 0 -0.244754 1.430108 -0.184212 13 1 0 -0.541346 2.422821 -0.512180 14 6 0 -1.363164 0.510527 0.204333 15 1 0 -1.584173 0.688086 1.279988 16 1 0 -2.289109 0.784660 -0.338214 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6554200 4.5619781 2.5673090 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4318209553 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\Product optimised attempt 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999504 0.002603 -0.001123 -0.031362 Ang= 3.61 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) = -0.218265298557E-02 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000336260 -0.000675926 0.001170342 2 1 -0.000044149 0.000143808 -0.000047266 3 1 0.000274184 -0.000029787 0.000010160 4 6 0.000540683 0.000118915 -0.000790108 5 1 -0.000030271 0.000145097 0.000247412 6 1 0.000121584 -0.000021156 0.000095918 7 6 -0.000132885 -0.000361230 -0.000325850 8 1 -0.000045354 -0.000106735 0.000041578 9 6 -0.000569937 -0.000038387 -0.000269497 10 1 0.000110256 -0.000100240 -0.000039772 11 1 -0.000134534 0.000062844 -0.000086239 12 6 0.000965197 0.000687854 0.000820719 13 1 0.000100119 -0.000075954 0.000068735 14 6 -0.001482412 0.000217535 -0.000591348 15 1 -0.000184288 -0.000029482 -0.000048224 16 1 0.000175549 0.000062845 -0.000256562 ------------------------------------------------------------------- Cartesian Forces: Max 0.001482412 RMS 0.000424065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000872301 RMS 0.000200197 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -3.66D-04 DEPred=-3.61D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.88D-01 DXNew= 2.5227D-01 1.1651D+00 Trust test= 1.01D+00 RLast= 3.88D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 0 Eigenvalues --- 0.00009 0.00340 0.00756 0.01580 0.01694 Eigenvalues --- 0.02802 0.03009 0.03089 0.03237 0.03396 Eigenvalues --- 0.03447 0.03858 0.04515 0.06537 0.06646 Eigenvalues --- 0.07175 0.07490 0.07616 0.08519 0.09198 Eigenvalues --- 0.10090 0.10396 0.10466 0.14204 0.14855 Eigenvalues --- 0.15960 0.24247 0.24766 0.25321 0.25328 Eigenvalues --- 0.25400 0.25423 0.26115 0.27080 0.27395 Eigenvalues --- 0.27920 0.32960 0.34581 0.35838 0.37263 Eigenvalues --- 0.43611 0.71234 Eigenvalue 1 is 9.12D-05 Eigenvector: D14 D11 D13 D15 D10 1 -0.24467 -0.24274 -0.23996 -0.23876 -0.23803 D12 D17 D16 D18 D2 1 -0.23683 -0.23547 -0.23076 -0.22956 0.19608 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.43211642D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.16550 -0.16550 Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.486 Iteration 1 RMS(Cart)= 0.11612037 RMS(Int)= 0.14018236 Iteration 2 RMS(Cart)= 0.09802046 RMS(Int)= 0.04475245 Iteration 3 RMS(Cart)= 0.04035858 RMS(Int)= 0.00845059 Iteration 4 RMS(Cart)= 0.00142644 RMS(Int)= 0.00834346 Iteration 5 RMS(Cart)= 0.00000205 RMS(Int)= 0.00834346 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00834346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09163 -0.00001 0.00000 -0.00136 -0.00137 2.09026 R2 2.09212 -0.00002 0.00001 0.00314 0.00315 2.09527 R3 2.90374 0.00033 0.00023 -0.01184 -0.01821 2.88553 R4 2.91325 0.00087 0.00001 -0.00309 -0.01080 2.90245 R5 2.08803 -0.00006 0.00001 -0.00064 -0.00063 2.08740 R6 2.09513 -0.00008 0.00001 0.00202 0.00203 2.09717 R7 2.90664 -0.00053 0.00033 0.00402 0.00748 2.91412 R8 2.04982 -0.00012 0.00009 0.00400 0.00409 2.05391 R9 2.83699 -0.00037 -0.00019 0.00124 0.00832 2.84531 R10 2.52796 -0.00040 -0.00041 -0.00344 0.00168 2.52963 R11 2.09663 -0.00004 0.00008 -0.00090 -0.00082 2.09581 R12 2.08880 -0.00011 0.00002 -0.00007 -0.00004 2.08876 R13 2.05365 -0.00013 0.00006 0.00751 0.00758 2.06122 R14 2.83298 0.00062 -0.00025 -0.00668 -0.00776 2.82521 R15 2.10211 0.00000 -0.00007 0.00092 0.00085 2.10296 R16 2.09315 -0.00002 0.00002 0.00441 0.00443 2.09758 A1 1.84437 0.00008 0.00034 -0.00305 -0.00860 1.83578 A2 1.89702 -0.00017 -0.00022 0.00779 0.02224 1.91926 A3 1.90703 -0.00010 -0.00052 0.01228 0.02469 1.93172 A4 1.90902 0.00000 -0.00066 -0.01121 -0.00274 1.90628 A5 1.89401 0.00011 -0.00015 0.00322 0.01348 1.90749 A6 2.00562 0.00008 0.00116 -0.00867 -0.04651 1.95910 A7 1.91751 0.00006 -0.00056 0.00049 0.01040 1.92790 A8 1.90452 0.00010 -0.00063 0.00162 0.00513 1.90965 A9 1.96926 -0.00011 0.00180 -0.02452 -0.04674 1.92252 A10 1.85161 0.00003 0.00021 0.00256 -0.00109 1.85053 A11 1.92185 -0.00006 -0.00069 0.01273 0.02030 1.94215 A12 1.89514 -0.00001 -0.00023 0.00880 0.01445 1.90958 A13 2.04015 -0.00013 -0.00056 -0.01339 -0.00876 2.03139 A14 2.14848 -0.00007 -0.00049 -0.01537 -0.01063 2.13785 A15 2.09435 0.00020 0.00107 0.02862 0.01923 2.11357 A16 1.90905 0.00028 0.00205 -0.00187 -0.00843 1.90062 A17 1.92199 -0.00007 -0.00036 0.00450 0.00642 1.92842 A18 1.92328 -0.00012 -0.00047 0.00345 0.00544 1.92872 A19 1.91004 -0.00002 -0.00078 -0.00351 -0.00464 1.90540 A20 1.94446 -0.00012 -0.00053 -0.00441 0.00072 1.94518 A21 1.85448 0.00004 0.00002 0.00201 0.00083 1.85532 A22 2.13931 -0.00009 -0.00036 -0.02089 -0.01205 2.12725 A23 2.12259 0.00011 0.00073 0.04913 0.03161 2.15420 A24 2.02077 -0.00002 -0.00036 -0.02890 -0.02029 2.00048 A25 2.00647 -0.00040 0.00037 0.04402 0.00903 2.01550 A26 1.90090 -0.00002 0.00008 -0.00472 0.00267 1.90358 A27 1.90743 0.00026 -0.00022 -0.00003 0.01246 1.91989 A28 1.87646 0.00003 0.00001 -0.01179 0.00137 1.87783 A29 1.92292 0.00017 -0.00041 -0.02303 -0.01456 1.90836 A30 1.84217 -0.00002 0.00017 -0.00878 -0.01316 1.82900 D1 -1.46898 -0.00018 -0.00590 0.44707 0.43757 -1.03141 D2 0.55424 -0.00006 -0.00634 0.45135 0.44515 0.99939 D3 2.66245 -0.00007 -0.00588 0.44759 0.43678 3.09922 D4 0.53675 -0.00018 -0.00598 0.44169 0.43801 0.97476 D5 2.55997 -0.00005 -0.00642 0.44597 0.44560 3.00556 D6 -1.61501 -0.00007 -0.00596 0.44221 0.43722 -1.17779 D7 2.67158 0.00002 -0.00587 0.43111 0.42157 3.09316 D8 -1.58838 0.00015 -0.00630 0.43539 0.42916 -1.15923 D9 0.51983 0.00013 -0.00585 0.43163 0.42078 0.94061 D10 -1.93252 -0.00022 0.00093 -0.55819 -0.55250 -2.48502 D11 2.24424 0.00004 0.00061 -0.56913 -0.56248 1.68176 D12 0.23987 -0.00007 0.00049 -0.55611 -0.55501 -0.31514 D13 2.34763 -0.00032 0.00089 -0.56283 -0.56331 1.78433 D14 0.24121 -0.00007 0.00057 -0.57377 -0.57329 -0.33208 D15 -1.76316 -0.00017 0.00045 -0.56075 -0.56582 -2.32898 D16 0.20472 -0.00046 0.00107 -0.54464 -0.53810 -0.33338 D17 -1.90171 -0.00021 0.00075 -0.55558 -0.54808 -2.44979 D18 2.37711 -0.00032 0.00062 -0.54255 -0.54061 1.83650 D19 -0.96078 -0.00003 0.00737 -0.08201 -0.06707 -1.02786 D20 1.13891 0.00008 0.00747 -0.08472 -0.07413 1.06478 D21 -3.10404 0.00002 0.00699 -0.07752 -0.06592 3.11323 D22 -3.11013 0.00002 0.00731 -0.07463 -0.06194 3.11111 D23 -1.01044 0.00013 0.00741 -0.07733 -0.06900 -1.07944 D24 1.02980 0.00007 0.00693 -0.07013 -0.06079 0.96901 D25 1.15277 0.00002 0.00758 -0.08970 -0.08076 1.07201 D26 -3.03072 0.00013 0.00767 -0.09241 -0.08782 -3.11854 D27 -0.99048 0.00007 0.00719 -0.08520 -0.07960 -1.07008 D28 -2.42933 0.00008 -0.00428 -0.15565 -0.16078 -2.59011 D29 1.74687 0.00000 -0.00463 -0.15785 -0.16063 1.58624 D30 -0.29874 0.00004 -0.00383 -0.15550 -0.15920 -0.45794 D31 0.69094 0.00007 -0.00357 -0.16311 -0.16791 0.52303 D32 -1.41604 0.00000 -0.00391 -0.16531 -0.16776 -1.58380 D33 2.82153 0.00003 -0.00311 -0.16296 -0.16633 2.65521 D34 0.00381 0.00014 -0.00010 0.00353 0.00501 0.00882 D35 -3.10181 -0.00001 -0.00041 0.02670 0.02564 -3.07617 D36 -3.11508 0.00015 -0.00086 0.01140 0.01253 -3.10255 D37 0.06248 -0.00001 -0.00117 0.03457 0.03315 0.09563 D38 -0.53710 0.00043 0.00272 0.32815 0.33489 -0.20221 D39 1.58268 0.00016 0.00308 0.34220 0.34535 1.92803 D40 -2.70133 0.00024 0.00307 0.31350 0.32324 -2.37809 D41 2.63815 0.00028 0.00243 0.34980 0.35408 2.99224 D42 -1.52526 0.00001 0.00279 0.36386 0.36455 -1.16070 D43 0.47393 0.00009 0.00278 0.33516 0.34244 0.81636 Item Value Threshold Converged? Maximum Force 0.000872 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.879553 0.001800 NO RMS Displacement 0.239842 0.001200 NO Predicted change in Energy=-8.921100D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.321844 -0.015693 0.324613 2 1 0 -0.229009 -0.816781 -0.202944 3 1 0 0.347939 -0.332270 1.386908 4 6 0 1.749894 0.073404 -0.208621 5 1 0 2.275204 -0.888089 -0.068167 6 1 0 1.724319 0.251471 -1.303716 7 6 0 1.766657 2.515684 0.220414 8 1 0 2.373491 3.415016 0.155068 9 6 0 2.503394 1.228686 0.481004 10 1 0 2.560234 1.056675 1.575165 11 1 0 3.546972 1.280173 0.120402 12 6 0 0.439367 2.529702 0.047147 13 1 0 -0.102595 3.449171 -0.177786 14 6 0 -0.425500 1.321387 0.211828 15 1 0 -1.042327 1.471313 1.125860 16 1 0 -1.158387 1.277653 -0.620664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106119 0.000000 3 H 1.108771 1.759332 0.000000 4 C 1.526959 2.169912 2.162350 0.000000 5 H 2.175079 2.508851 2.478009 1.104603 0.000000 6 H 2.165588 2.483617 3.078089 1.109773 1.768800 7 C 2.916541 3.907332 3.388850 2.479734 3.453631 8 H 4.000971 4.980892 4.434235 3.418701 4.310013 9 C 2.516366 3.481056 2.811268 1.542084 2.198726 10 H 2.779253 3.801498 2.618942 2.192115 2.562009 11 H 3.481727 4.331259 3.799713 2.189529 2.520776 12 C 2.563168 3.421728 3.161360 2.795764 3.881352 13 H 3.526732 4.267899 4.117104 3.850775 4.947502 14 C 1.535911 2.186871 2.171083 2.542946 3.500569 15 H 2.171208 2.768137 2.292138 3.395804 4.242463 16 H 2.181140 2.329139 2.981814 3.174601 4.096979 6 7 8 9 10 6 H 0.000000 7 C 2.729730 0.000000 8 H 3.543655 1.086884 0.000000 9 C 2.178792 1.505673 2.214305 0.000000 10 H 3.104040 2.143320 2.759224 1.109057 0.000000 11 H 2.531482 2.169333 2.436352 1.105323 1.771987 12 C 2.943853 1.338625 2.129851 2.478120 3.000454 13 H 3.851055 2.126985 2.498592 3.486508 3.985917 14 C 2.839598 2.496392 3.495834 2.942698 3.292927 15 H 3.878813 3.130645 4.048238 3.612042 3.654073 16 H 3.135220 3.285729 4.200505 3.824226 4.324192 11 12 13 14 15 11 H 0.000000 12 C 3.350208 0.000000 13 H 4.255914 1.090753 0.000000 14 C 3.973738 1.495039 2.187129 0.000000 15 H 4.702036 2.116418 2.548433 1.112838 0.000000 16 H 4.763358 2.136917 2.454858 1.109989 1.761056 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.958866 -1.061978 0.178725 2 1 0 -1.671788 -1.743274 -0.322351 3 1 0 -0.969357 -1.364131 1.245480 4 6 0 0.444152 -1.266819 -0.388007 5 1 0 0.770434 -2.312097 -0.242811 6 1 0 0.426676 -1.100882 -1.485165 7 6 0 0.958901 1.127954 -0.001772 8 1 0 1.731127 1.886929 -0.096321 9 6 0 1.430397 -0.277004 0.264379 10 1 0 1.479684 -0.443270 1.359793 11 1 0 2.453706 -0.439680 -0.120480 12 6 0 -0.342877 1.404880 -0.145310 13 1 0 -0.696013 2.411263 -0.373848 14 6 0 -1.426984 0.396007 0.059692 15 1 0 -1.977944 0.677589 0.984658 16 1 0 -2.174867 0.489313 -0.755195 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7073618 4.5607987 2.5724247 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5750891669 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\Product optimised attempt 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999278 0.000260 -0.007374 -0.037273 Ang= 4.36 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) = -0.370742898812E-02 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9998 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 -0.001469692 -0.002255169 0.003461413 2 1 -0.000627944 0.001220614 -0.000646283 3 1 0.000019475 0.000246984 0.000107006 4 6 0.004966477 -0.000016627 -0.001312186 5 1 0.000647306 0.001013690 0.001011489 6 1 0.000958732 -0.000002391 0.000645308 7 6 0.000607079 -0.001774580 -0.001801917 8 1 -0.000185998 -0.000858122 -0.000107531 9 6 -0.002573454 0.000727925 -0.002460148 10 1 0.000415036 -0.000557877 -0.000350617 11 1 -0.000723769 0.000376330 -0.000288556 12 6 0.003608698 0.004157701 0.003978582 13 1 0.000884306 -0.000609781 0.000020945 14 6 -0.007280988 -0.000551815 -0.001453722 15 1 -0.000334433 -0.000591910 0.000041218 16 1 0.001089170 -0.000524973 -0.000845001 ------------------------------------------------------------------- Cartesian Forces: Max 0.007280988 RMS 0.001932535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004848578 RMS 0.001080595 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.52D-03 DEPred=-8.92D-04 R= 1.71D+00 TightC=F SS= 1.41D+00 RLast= 2.33D+00 DXNew= 4.2426D-01 6.9782D+00 Trust test= 1.71D+00 RLast= 2.33D+00 DXMaxT set to 4.24D-01 ITU= 1 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00476 0.00958 0.01602 0.01827 Eigenvalues --- 0.02804 0.03006 0.03084 0.03233 0.03408 Eigenvalues --- 0.03736 0.03854 0.04660 0.06520 0.06728 Eigenvalues --- 0.07226 0.07499 0.07631 0.08532 0.09101 Eigenvalues --- 0.10059 0.10380 0.10461 0.13116 0.13657 Eigenvalues --- 0.15161 0.24461 0.25008 0.25295 0.25359 Eigenvalues --- 0.25381 0.25425 0.26106 0.27010 0.27725 Eigenvalues --- 0.27926 0.32992 0.34817 0.35814 0.42578 Eigenvalues --- 0.48918 0.70607 RFO step: Lambda=-6.79559390D-04 EMin= 2.18302524D-05 Quartic linear search produced a step of 0.14967. Iteration 1 RMS(Cart)= 0.07017039 RMS(Int)= 0.00332849 Iteration 2 RMS(Cart)= 0.00338471 RMS(Int)= 0.00199055 Iteration 3 RMS(Cart)= 0.00000316 RMS(Int)= 0.00199054 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00199054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09026 -0.00026 -0.00020 0.00050 0.00029 2.09055 R2 2.09527 0.00003 0.00047 -0.00090 -0.00043 2.09485 R3 2.88553 0.00485 -0.00273 0.00116 -0.00285 2.88269 R4 2.90245 0.00254 -0.00162 0.00206 -0.00138 2.90107 R5 2.08740 -0.00045 -0.00009 0.00070 0.00060 2.08800 R6 2.09717 -0.00066 0.00030 -0.00142 -0.00111 2.09606 R7 2.91412 -0.00318 0.00112 -0.00307 -0.00132 2.91279 R8 2.05391 -0.00081 0.00061 0.00072 0.00134 2.05525 R9 2.84531 -0.00246 0.00125 -0.00198 0.00109 2.84640 R10 2.52963 -0.00080 0.00025 -0.00137 0.00011 2.52975 R11 2.09581 -0.00024 -0.00012 0.00056 0.00043 2.09625 R12 2.08876 -0.00057 -0.00001 0.00079 0.00078 2.08954 R13 2.06122 -0.00096 0.00113 0.00061 0.00174 2.06297 R14 2.82521 0.00473 -0.00116 0.00160 0.00003 2.82524 R15 2.10296 0.00014 0.00013 -0.00125 -0.00112 2.10183 R16 2.09758 -0.00006 0.00066 0.00006 0.00072 2.09829 A1 1.83578 0.00040 -0.00129 0.00251 -0.00023 1.83554 A2 1.91926 0.00008 0.00333 -0.00176 0.00495 1.92421 A3 1.93172 -0.00065 0.00370 -0.00607 0.00077 1.93248 A4 1.90628 0.00030 -0.00041 0.00034 0.00215 1.90843 A5 1.90749 -0.00037 0.00202 0.00515 0.00945 1.91693 A6 1.95910 0.00026 -0.00696 0.00011 -0.01592 1.94318 A7 1.92790 0.00082 0.00156 -0.00160 0.00230 1.93020 A8 1.90965 0.00016 0.00077 0.00260 0.00428 1.91393 A9 1.92252 0.00014 -0.00700 -0.00265 -0.01498 1.90754 A10 1.85053 0.00020 -0.00016 0.00173 0.00067 1.85120 A11 1.94215 -0.00066 0.00304 -0.00473 0.00022 1.94237 A12 1.90958 -0.00067 0.00216 0.00502 0.00838 1.91796 A13 2.03139 -0.00081 -0.00131 -0.00314 -0.00314 2.02825 A14 2.13785 -0.00020 -0.00159 -0.00273 -0.00302 2.13483 A15 2.11357 0.00101 0.00288 0.00609 0.00633 2.11990 A16 1.90062 0.00120 -0.00126 0.00974 0.00653 1.90716 A17 1.92842 -0.00037 0.00096 -0.00164 -0.00028 1.92814 A18 1.92872 -0.00051 0.00081 -0.00148 0.00001 1.92872 A19 1.90540 -0.00022 -0.00069 -0.00196 -0.00276 1.90264 A20 1.94518 -0.00038 0.00011 -0.00366 -0.00225 1.94292 A21 1.85532 0.00022 0.00012 -0.00141 -0.00156 1.85376 A22 2.12725 -0.00078 -0.00180 -0.00247 -0.00186 2.12539 A23 2.15420 0.00073 0.00473 0.00690 0.00674 2.16094 A24 2.00048 0.00009 -0.00304 -0.00382 -0.00443 1.99604 A25 2.01550 -0.00251 0.00135 -0.00749 -0.01481 2.00069 A26 1.90358 -0.00023 0.00040 0.00279 0.00546 1.90904 A27 1.91989 0.00073 0.00186 0.00050 0.00495 1.92484 A28 1.87783 0.00125 0.00020 0.00508 0.00850 1.88633 A29 1.90836 0.00091 -0.00218 -0.00202 -0.00186 1.90650 A30 1.82900 0.00010 -0.00197 0.00220 -0.00088 1.82813 D1 -1.03141 -0.00112 0.06549 0.01250 0.07711 -0.95430 D2 0.99939 -0.00031 0.06663 0.01522 0.08181 1.08121 D3 3.09922 -0.00094 0.06537 0.02141 0.08548 -3.09848 D4 0.97476 -0.00043 0.06556 0.01473 0.08081 1.05557 D5 3.00556 0.00038 0.06669 0.01745 0.08551 3.09108 D6 -1.17779 -0.00025 0.06544 0.02363 0.08918 -1.08861 D7 3.09316 -0.00052 0.06310 0.02155 0.08376 -3.10627 D8 -1.15923 0.00029 0.06423 0.02427 0.08846 -1.07077 D9 0.94061 -0.00034 0.06298 0.03046 0.09213 1.03274 D10 -2.48502 -0.00028 -0.08269 -0.07197 -0.15341 -2.63842 D11 1.68176 0.00001 -0.08419 -0.07555 -0.15836 1.52340 D12 -0.31514 -0.00038 -0.08307 -0.08001 -0.16311 -0.47825 D13 1.78433 -0.00019 -0.08431 -0.07457 -0.15912 1.62521 D14 -0.33208 0.00011 -0.08580 -0.07816 -0.16408 -0.49616 D15 -2.32898 -0.00028 -0.08469 -0.08261 -0.16883 -2.49781 D16 -0.33338 -0.00047 -0.08054 -0.07864 -0.15780 -0.49118 D17 -2.44979 -0.00018 -0.08203 -0.08222 -0.16276 -2.61255 D18 1.83650 -0.00057 -0.08091 -0.08668 -0.16751 1.66899 D19 -1.02786 0.00062 -0.01004 0.02596 0.01779 -1.01007 D20 1.06478 0.00088 -0.01110 0.02866 0.01833 1.08311 D21 3.11323 0.00062 -0.00987 0.02501 0.01624 3.12947 D22 3.11111 -0.00007 -0.00927 0.03310 0.02510 3.13621 D23 -1.07944 0.00019 -0.01033 0.03580 0.02564 -1.05380 D24 0.96901 -0.00007 -0.00910 0.03215 0.02355 0.99256 D25 1.07201 0.00049 -0.01209 0.03069 0.01895 1.09097 D26 -3.11854 0.00075 -0.01314 0.03339 0.01950 -3.09904 D27 -1.07008 0.00049 -0.01191 0.02974 0.01741 -1.05267 D28 -2.59011 0.00027 -0.02406 -0.03611 -0.06072 -2.65083 D29 1.58624 0.00012 -0.02404 -0.03885 -0.06268 1.52357 D30 -0.45794 0.00020 -0.02383 -0.03374 -0.05774 -0.51568 D31 0.52303 0.00032 -0.02513 -0.02757 -0.05304 0.46999 D32 -1.58380 0.00017 -0.02511 -0.03031 -0.05500 -1.63880 D33 2.65521 0.00026 -0.02489 -0.02520 -0.05006 2.60514 D34 0.00882 0.00064 0.00075 0.00107 0.00179 0.01061 D35 -3.07617 -0.00044 0.00384 -0.01261 -0.00923 -3.08540 D36 -3.10255 0.00060 0.00187 -0.00801 -0.00638 -3.10893 D37 0.09563 -0.00049 0.00496 -0.02169 -0.01739 0.07824 D38 -0.20221 0.00160 0.05012 0.07929 0.12959 -0.07263 D39 1.92803 0.00056 0.05169 0.08173 0.13308 2.06111 D40 -2.37809 0.00177 0.04838 0.08594 0.13554 -2.24255 D41 2.99224 0.00062 0.05300 0.06651 0.11926 3.11150 D42 -1.16070 -0.00043 0.05456 0.06895 0.12276 -1.03795 D43 0.81636 0.00079 0.05125 0.07316 0.12521 0.94157 Item Value Threshold Converged? Maximum Force 0.004849 0.000450 NO RMS Force 0.001081 0.000300 NO Maximum Displacement 0.245006 0.001800 NO RMS Displacement 0.070306 0.001200 NO Predicted change in Energy=-5.498746D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.330010 -0.002061 0.369218 2 1 0 -0.227659 -0.848837 -0.073293 3 1 0 0.397894 -0.233264 1.451257 4 6 0 1.734759 0.070988 -0.220994 5 1 0 2.258081 -0.894512 -0.099363 6 1 0 1.671544 0.250342 -1.313755 7 6 0 1.764420 2.510177 0.255147 8 1 0 2.366282 3.415934 0.240283 9 6 0 2.512030 1.217857 0.454586 10 1 0 2.618976 1.026322 1.541965 11 1 0 3.539054 1.280920 0.049745 12 6 0 0.437110 2.529981 0.082135 13 1 0 -0.106011 3.460673 -0.092757 14 6 0 -0.430901 1.315531 0.164899 15 1 0 -1.148792 1.460773 1.001930 16 1 0 -1.065301 1.256680 -0.744493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106273 0.000000 3 H 1.108545 1.759118 0.000000 4 C 1.525453 2.172321 2.162452 0.000000 5 H 2.175660 2.486296 2.510372 1.104921 0.000000 6 H 2.166984 2.520697 3.082426 1.109185 1.769029 7 C 2.895148 3.919085 3.290067 2.485404 3.458510 8 H 3.980668 5.001513 4.319451 3.435150 4.325160 9 C 2.501339 3.472142 2.751123 1.541384 2.198511 10 H 2.769887 3.772083 2.554994 2.191466 2.552215 11 H 3.470744 4.328871 3.758174 2.189226 2.528957 12 C 2.550514 3.447098 3.084081 2.796860 3.882786 13 H 3.520520 4.311271 4.035229 3.859384 4.955463 14 C 1.535181 2.186900 2.177242 2.527426 3.490666 15 H 2.174181 2.709039 2.337497 3.426647 4.285674 16 H 2.184416 2.363336 3.030213 3.085491 4.011071 6 7 8 9 10 6 H 0.000000 7 C 2.752624 0.000000 8 H 3.594255 1.087591 0.000000 9 C 2.183926 1.506250 2.213303 0.000000 10 H 3.107235 2.141960 2.732850 1.109286 0.000000 11 H 2.531564 2.168546 2.443354 1.105736 1.771463 12 C 2.944332 1.338685 2.128763 2.483079 3.025332 13 H 3.867398 2.126732 2.495025 3.490551 4.002990 14 C 2.782323 2.500952 3.498801 2.958767 3.358825 15 H 3.844716 3.185237 4.093715 3.709475 3.830987 16 H 2.971044 3.252362 4.172281 3.773141 4.342218 11 12 13 14 15 11 H 0.000000 12 C 3.344138 0.000000 13 H 4.249485 1.091675 0.000000 14 C 3.971775 1.495053 2.184852 0.000000 15 H 4.786951 2.122336 2.507057 1.112243 0.000000 16 H 4.672418 2.135848 2.490499 1.110369 1.760289 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.864166 -1.114626 0.232217 2 1 0 -1.536145 -1.893926 -0.173957 3 1 0 -0.795392 -1.327997 1.317856 4 6 0 0.521403 -1.233094 -0.394816 5 1 0 0.922390 -2.253992 -0.261296 6 1 0 0.450436 -1.071977 -1.489939 7 6 0 0.870956 1.192935 0.016805 8 1 0 1.581271 2.014785 -0.036742 9 6 0 1.455461 -0.178665 0.230947 10 1 0 1.568112 -0.357512 1.319909 11 1 0 2.470429 -0.255098 -0.201083 12 6 0 -0.447678 1.376419 -0.123250 13 1 0 -0.874178 2.364094 -0.308591 14 6 0 -1.458822 0.283606 0.012874 15 1 0 -2.128848 0.537334 0.863622 16 1 0 -2.120991 0.284837 -0.878446 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7213738 4.5659314 2.5782459 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6446858053 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\Product optimised attempt 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999315 0.002348 -0.002309 -0.036851 Ang= 4.24 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) = -0.436875042675E-02 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 0.9998 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 -0.003491618 -0.002952573 0.002415932 2 1 -0.000703842 0.001212596 -0.000647496 3 1 -0.000366697 0.000666751 0.000146984 4 6 0.005809944 -0.000750683 -0.000498769 5 1 0.000707935 0.001127712 0.000835072 6 1 0.001129263 0.000183508 0.000693740 7 6 0.000471138 -0.001867058 -0.001770136 8 1 -0.000237423 -0.001047410 -0.000168002 9 6 -0.001748198 0.001567286 -0.002827609 10 1 0.000452642 -0.000560050 -0.000393866 11 1 -0.000806774 0.000454097 -0.000287742 12 6 0.003155498 0.004931188 0.003919155 13 1 0.001176820 -0.000699782 0.000023743 14 6 -0.006804727 -0.000776127 -0.000820257 15 1 -0.000105309 -0.000785323 0.000087045 16 1 0.001361347 -0.000704133 -0.000707794 ------------------------------------------------------------------- Cartesian Forces: Max 0.006804727 RMS 0.002011828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006163481 RMS 0.001177277 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -6.61D-04 DEPred=-5.50D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 6.50D-01 DXNew= 7.1352D-01 1.9514D+00 Trust test= 1.20D+00 RLast= 6.50D-01 DXMaxT set to 7.14D-01 ITU= 1 1 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00023 0.00091 0.00646 0.01504 0.01640 Eigenvalues --- 0.02857 0.03009 0.03049 0.03109 0.03385 Eigenvalues --- 0.03438 0.03965 0.04620 0.06506 0.06651 Eigenvalues --- 0.07156 0.07475 0.07602 0.08481 0.09169 Eigenvalues --- 0.10071 0.10388 0.10471 0.12360 0.12813 Eigenvalues --- 0.14890 0.22824 0.24698 0.25291 0.25327 Eigenvalues --- 0.25379 0.25416 0.26047 0.26897 0.27135 Eigenvalues --- 0.27899 0.31947 0.33131 0.35275 0.36024 Eigenvalues --- 0.43497 0.70477 RFO step: Lambda=-3.60278360D-03 EMin= 2.33712547D-04 Quartic linear search produced a step of 0.79620. Iteration 1 RMS(Cart)= 0.10757477 RMS(Int)= 0.01570650 Iteration 2 RMS(Cart)= 0.01696420 RMS(Int)= 0.00293133 Iteration 3 RMS(Cart)= 0.00030693 RMS(Int)= 0.00292098 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00292098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09055 -0.00031 0.00023 -0.00063 -0.00040 2.09015 R2 2.09485 -0.00002 -0.00034 -0.00911 -0.00945 2.08540 R3 2.88269 0.00616 -0.00227 0.03721 0.03626 2.91894 R4 2.90107 0.00206 -0.00110 0.03898 0.03647 2.93755 R5 2.08800 -0.00056 0.00048 -0.00142 -0.00094 2.08706 R6 2.09606 -0.00072 -0.00088 -0.00910 -0.00999 2.08607 R7 2.91279 -0.00257 -0.00105 -0.03280 -0.03354 2.87925 R8 2.05525 -0.00100 0.00106 -0.00172 -0.00065 2.05460 R9 2.84640 -0.00246 0.00087 -0.02646 -0.02445 2.82195 R10 2.52975 -0.00069 0.00009 -0.01408 -0.01420 2.51555 R11 2.09625 -0.00025 0.00034 0.00454 0.00488 2.10113 R12 2.08954 -0.00062 0.00062 0.00124 0.00186 2.09140 R13 2.06297 -0.00119 0.00139 -0.00676 -0.00538 2.05759 R14 2.82524 0.00529 0.00002 0.02928 0.02814 2.85338 R15 2.10183 0.00003 -0.00090 -0.00929 -0.01018 2.09165 R16 2.09829 -0.00016 0.00057 -0.00730 -0.00673 2.09156 A1 1.83554 0.00038 -0.00019 0.03853 0.03706 1.87260 A2 1.92421 0.00047 0.00394 -0.02719 -0.01962 1.90459 A3 1.93248 -0.00041 0.00061 -0.05600 -0.05250 1.87999 A4 1.90843 0.00047 0.00171 -0.01109 -0.00775 1.90068 A5 1.91693 -0.00075 0.00752 -0.00440 0.00553 1.92247 A6 1.94318 -0.00012 -0.01268 0.05868 0.03722 1.98040 A7 1.93020 0.00092 0.00183 -0.01045 -0.00614 1.92406 A8 1.91393 -0.00003 0.00341 -0.00432 0.00141 1.91534 A9 1.90754 0.00054 -0.01193 0.03555 0.01556 1.92310 A10 1.85120 0.00026 0.00053 0.02020 0.01943 1.87062 A11 1.94237 -0.00068 0.00018 -0.03482 -0.03219 1.91018 A12 1.91796 -0.00104 0.00667 -0.00703 0.00191 1.91987 A13 2.02825 -0.00101 -0.00250 -0.01461 -0.01447 2.01378 A14 2.13483 -0.00029 -0.00240 -0.00930 -0.00876 2.12607 A15 2.11990 0.00131 0.00504 0.02480 0.02296 2.14286 A16 1.90716 0.00109 0.00520 0.05420 0.05617 1.96333 A17 1.92814 -0.00042 -0.00022 -0.01762 -0.01966 1.90847 A18 1.92872 -0.00037 0.00000 -0.00782 -0.00446 1.92426 A19 1.90264 -0.00029 -0.00220 -0.00828 -0.00944 1.89320 A20 1.94292 -0.00027 -0.00179 -0.01611 -0.01726 1.92567 A21 1.85376 0.00021 -0.00124 -0.00696 -0.00896 1.84479 A22 2.12539 -0.00086 -0.00148 -0.01278 -0.01146 2.11393 A23 2.16094 0.00046 0.00537 0.02679 0.02118 2.18212 A24 1.99604 0.00045 -0.00353 -0.00996 -0.01130 1.98474 A25 2.00069 -0.00196 -0.01179 -0.03527 -0.05700 1.94370 A26 1.90904 -0.00056 0.00435 0.00408 0.01347 1.92251 A27 1.92484 0.00042 0.00394 -0.01608 -0.01274 1.91210 A28 1.88633 0.00144 0.00676 0.02932 0.03984 1.92617 A29 1.90650 0.00057 -0.00148 -0.00994 -0.01070 1.89580 A30 1.82813 0.00030 -0.00070 0.03532 0.03339 1.86152 D1 -0.95430 -0.00107 0.06140 -0.19919 -0.13901 -1.09331 D2 1.08121 -0.00022 0.06514 -0.18330 -0.11809 0.96311 D3 -3.09848 -0.00119 0.06806 -0.17252 -0.10500 3.07970 D4 1.05557 -0.00008 0.06434 -0.17438 -0.10990 0.94567 D5 3.09108 0.00076 0.06809 -0.15849 -0.08897 3.00210 D6 -1.08861 -0.00020 0.07101 -0.14771 -0.07589 -1.16450 D7 -3.10627 -0.00079 0.06669 -0.14914 -0.08336 3.09356 D8 -1.07077 0.00005 0.07043 -0.13324 -0.06243 -1.13320 D9 1.03274 -0.00091 0.07335 -0.12246 -0.04935 0.98339 D10 -2.63842 -0.00002 -0.12214 0.00750 -0.11257 -2.75100 D11 1.52340 -0.00012 -0.12609 -0.00924 -0.13427 1.38913 D12 -0.47825 -0.00040 -0.12987 -0.04509 -0.17509 -0.65334 D13 1.62521 0.00020 -0.12669 -0.00418 -0.13012 1.49508 D14 -0.49616 0.00011 -0.13064 -0.02092 -0.15182 -0.64798 D15 -2.49781 -0.00017 -0.13442 -0.05676 -0.19264 -2.69044 D16 -0.49118 0.00020 -0.12564 -0.02591 -0.14960 -0.64078 D17 -2.61255 0.00011 -0.12959 -0.04265 -0.17129 -2.78384 D18 1.66899 -0.00018 -0.13337 -0.07850 -0.21211 1.45688 D19 -1.01007 0.00106 0.01416 0.14951 0.16490 -0.84517 D20 1.08311 0.00113 0.01460 0.16266 0.17633 1.25944 D21 3.12947 0.00091 0.01293 0.13850 0.15105 -3.00266 D22 3.13621 -0.00002 0.01998 0.16144 0.18335 -2.96363 D23 -1.05380 0.00005 0.02042 0.17459 0.19478 -0.85902 D24 0.99256 -0.00018 0.01875 0.15043 0.16950 1.16207 D25 1.09097 0.00072 0.01509 0.16205 0.17774 1.26871 D26 -3.09904 0.00079 0.01552 0.17520 0.18917 -2.90987 D27 -1.05267 0.00057 0.01386 0.15104 0.16389 -0.88878 D28 -2.65083 0.00008 -0.04835 -0.04388 -0.09710 -2.74793 D29 1.52357 0.00011 -0.04990 -0.05032 -0.10168 1.42188 D30 -0.51568 0.00018 -0.04597 -0.02735 -0.07554 -0.59122 D31 0.46999 0.00013 -0.04223 0.00289 -0.04359 0.42640 D32 -1.63880 0.00016 -0.04379 -0.00356 -0.04818 -1.68697 D33 2.60514 0.00023 -0.03986 0.01942 -0.02203 2.58311 D34 0.01061 0.00059 0.00142 0.01220 0.01041 0.02102 D35 -3.08540 -0.00064 -0.00735 -0.10211 -0.11421 3.08357 D36 -3.10893 0.00055 -0.00508 -0.03742 -0.04645 3.12780 D37 0.07824 -0.00069 -0.01385 -0.15173 -0.17107 -0.09284 D38 -0.07263 0.00158 0.10318 0.16887 0.26985 0.19723 D39 2.06111 0.00062 0.10596 0.17226 0.27707 2.33819 D40 -2.24255 0.00201 0.10792 0.22398 0.33253 -1.91002 D41 3.11150 0.00046 0.09496 0.06236 0.15342 -3.01827 D42 -1.03795 -0.00050 0.09774 0.06575 0.16064 -0.87731 D43 0.94157 0.00089 0.09969 0.11747 0.21610 1.15767 Item Value Threshold Converged? Maximum Force 0.006163 0.000450 NO RMS Force 0.001177 0.000300 NO Maximum Displacement 0.466579 0.001800 NO RMS Displacement 0.115767 0.001200 NO Predicted change in Energy=-3.329886D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.315331 0.017005 0.392424 2 1 0 -0.249423 -0.815484 -0.067344 3 1 0 0.368034 -0.181726 1.476647 4 6 0 1.748583 0.034987 -0.183225 5 1 0 2.276934 -0.899061 0.077835 6 1 0 1.707217 0.089155 -1.285019 7 6 0 1.752277 2.502235 0.269342 8 1 0 2.351256 3.409571 0.277695 9 6 0 2.521808 1.226309 0.368442 10 1 0 2.765505 1.044033 1.437854 11 1 0 3.495668 1.323458 -0.148268 12 6 0 0.422807 2.539494 0.213312 13 1 0 -0.111614 3.486302 0.154146 14 6 0 -0.475203 1.328734 0.126274 15 1 0 -1.314832 1.419765 0.841718 16 1 0 -0.922853 1.292725 -0.885325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106061 0.000000 3 H 1.103545 1.779554 0.000000 4 C 1.544638 2.174571 2.169805 0.000000 5 H 2.187700 2.531905 2.472882 1.104424 0.000000 6 H 2.180910 2.475792 3.081166 1.103900 1.777222 7 C 2.873384 3.889399 3.252286 2.508415 3.446847 8 H 3.958239 4.973295 4.274116 3.458826 4.313904 9 C 2.516254 3.469661 2.801682 1.523635 2.159077 10 H 2.855006 3.848794 2.692926 2.163377 2.421563 11 H 3.480477 4.313622 3.832496 2.171103 2.544804 12 C 2.531123 3.433153 3.000676 2.861378 3.908939 13 H 3.503581 4.309688 3.928549 3.935191 4.994236 14 C 1.554482 2.164748 2.194549 2.591293 3.541140 15 H 2.197051 2.637770 2.408308 3.514632 4.342955 16 H 2.189339 2.359480 3.069089 3.035032 3.996278 6 7 8 9 10 6 H 0.000000 7 C 2.870718 0.000000 8 H 3.725858 1.087245 0.000000 9 C 2.165781 1.493314 2.191792 0.000000 10 H 3.073402 2.125654 2.667084 1.111870 0.000000 11 H 2.452400 2.145536 2.417227 1.106721 1.768333 12 C 3.146246 1.331172 2.116623 2.480792 3.037127 13 H 4.113386 2.110864 2.467161 3.476838 3.986276 14 C 2.879455 2.521753 3.513072 3.008523 3.507632 15 H 3.927635 3.302502 4.209234 3.870559 4.140737 16 H 2.919863 3.154757 4.068592 3.666338 4.366118 11 12 13 14 15 11 H 0.000000 12 C 3.324449 0.000000 13 H 4.216851 1.088830 0.000000 14 C 3.980354 1.509946 2.188166 0.000000 15 H 4.912257 2.160574 2.488185 1.106854 0.000000 16 H 4.479679 2.138279 2.559372 1.106806 1.775519 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.636668 -1.242037 0.259948 2 1 0 -1.138414 -2.136172 -0.154953 3 1 0 -0.565993 -1.382756 1.352200 4 6 0 0.789477 -1.144727 -0.325327 5 1 0 1.387468 -2.022491 -0.022527 6 1 0 0.740949 -1.147996 -1.428155 7 6 0 0.608549 1.335069 0.006377 8 1 0 1.137472 2.284150 -0.033465 9 6 0 1.472327 0.126970 0.162492 10 1 0 1.732168 0.016259 1.237890 11 1 0 2.434593 0.271511 -0.364748 12 6 0 -0.720106 1.269550 -0.042639 13 1 0 -1.324526 2.169482 -0.144373 14 6 0 -1.524571 -0.008061 -0.064622 15 1 0 -2.366594 0.054663 0.651051 16 1 0 -1.971169 -0.127236 -1.070290 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7294871 4.4984956 2.5287601 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.3253572749 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\Product optimised attempt 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994898 0.007943 0.004654 -0.100465 Ang= 11.58 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) = -0.473800054550E-02 A.U. after 13 cycles NFock= 12 Conv=0.32D-08 -V/T= 0.9998 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 -0.004159239 0.001661661 -0.005626734 2 1 0.000596278 -0.001489853 0.001841147 3 1 -0.001077768 0.001049345 0.000390353 4 6 -0.009689030 -0.001119428 0.001121223 5 1 -0.001322618 -0.001476729 -0.001050493 6 1 -0.000253765 -0.000430096 -0.001126439 7 6 0.002724884 0.001269121 0.002281505 8 1 0.000376095 0.000774036 0.000466472 9 6 0.007562949 0.001932810 0.002759543 10 1 0.000781188 0.000558650 0.000713278 11 1 0.000860792 -0.000211389 -0.000667091 12 6 -0.013757282 -0.000161411 -0.005434704 13 1 -0.000617190 0.000892722 0.001135312 14 6 0.016990321 -0.002876513 0.003915256 15 1 0.001265252 -0.000566650 -0.000398705 16 1 -0.000280867 0.000193723 -0.000319925 ------------------------------------------------------------------- Cartesian Forces: Max 0.016990321 RMS 0.004044842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008801086 RMS 0.002270808 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.69D-04 DEPred=-3.33D-03 R= 1.11D-01 Trust test= 1.11D-01 RLast= 1.02D+00 DXMaxT set to 7.14D-01 ITU= 0 1 1 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00054 0.00218 0.00776 0.01549 0.01686 Eigenvalues --- 0.02742 0.02961 0.03081 0.03124 0.03398 Eigenvalues --- 0.03432 0.03905 0.04480 0.06497 0.06554 Eigenvalues --- 0.07168 0.07464 0.07600 0.08511 0.09263 Eigenvalues --- 0.10035 0.10342 0.10445 0.11929 0.13682 Eigenvalues --- 0.15012 0.23356 0.24567 0.25290 0.25318 Eigenvalues --- 0.25392 0.25411 0.25830 0.26163 0.27196 Eigenvalues --- 0.27897 0.30082 0.34766 0.35130 0.36246 Eigenvalues --- 0.43320 0.70950 RFO step: Lambda=-9.73670041D-04 EMin= 5.37545123D-04 Quartic linear search produced a step of -0.44928. Iteration 1 RMS(Cart)= 0.03831314 RMS(Int)= 0.00133914 Iteration 2 RMS(Cart)= 0.00113580 RMS(Int)= 0.00098600 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00098600 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00098600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09015 0.00005 0.00018 0.00009 0.00027 2.09042 R2 2.08540 0.00014 0.00424 0.00105 0.00529 2.09069 R3 2.91894 -0.00497 -0.01629 -0.00156 -0.01869 2.90025 R4 2.93755 -0.00864 -0.01639 -0.01567 -0.03170 2.90584 R5 2.08706 0.00037 0.00042 0.00123 0.00165 2.08871 R6 2.08607 0.00111 0.00449 0.00023 0.00472 2.09079 R7 2.87925 0.00880 0.01507 0.01106 0.02585 2.90510 R8 2.05460 0.00086 0.00029 0.00219 0.00248 2.05708 R9 2.82195 0.00457 0.01098 0.00552 0.01631 2.83826 R10 2.51555 0.00604 0.00638 0.00113 0.00792 2.52347 R11 2.10113 0.00077 -0.00219 0.00017 -0.00202 2.09911 R12 2.09140 0.00105 -0.00084 0.00235 0.00151 2.09291 R13 2.05759 0.00102 0.00242 0.00015 0.00257 2.06016 R14 2.85338 -0.00583 -0.01264 -0.01156 -0.02359 2.82979 R15 2.09165 -0.00126 0.00458 0.00041 0.00498 2.09663 R16 2.09156 0.00040 0.00303 0.00440 0.00743 2.09899 A1 1.87260 -0.00092 -0.01665 -0.00476 -0.02117 1.85143 A2 1.90459 0.00028 0.00881 0.00402 0.01210 1.91669 A3 1.87999 0.00212 0.02359 0.01544 0.03866 1.91865 A4 1.90068 0.00186 0.00348 0.01395 0.01681 1.91749 A5 1.92247 -0.00057 -0.00249 -0.00085 -0.00424 1.91822 A6 1.98040 -0.00270 -0.01672 -0.02683 -0.04103 1.93938 A7 1.92406 -0.00179 0.00276 -0.00584 -0.00383 1.92023 A8 1.91534 -0.00051 -0.00063 0.00666 0.00550 1.92083 A9 1.92310 0.00200 -0.00699 0.00580 0.00093 1.92403 A10 1.87062 -0.00009 -0.00873 -0.00383 -0.01221 1.85841 A11 1.91018 0.00063 0.01446 -0.00032 0.01373 1.92392 A12 1.91987 -0.00030 -0.00086 -0.00278 -0.00446 1.91542 A13 2.01378 0.00073 0.00650 -0.00759 -0.00199 2.01179 A14 2.12607 0.00061 0.00394 -0.00336 -0.00040 2.12567 A15 2.14286 -0.00132 -0.01031 0.01063 0.00269 2.14555 A16 1.96333 -0.00274 -0.02524 0.01264 -0.01222 1.95111 A17 1.90847 0.00077 0.00883 0.00097 0.01080 1.91927 A18 1.92426 0.00110 0.00200 -0.00572 -0.00485 1.91941 A19 1.89320 0.00071 0.00424 0.00180 0.00596 1.89916 A20 1.92567 0.00084 0.00775 -0.00839 -0.00071 1.92496 A21 1.84479 -0.00053 0.00403 -0.00201 0.00220 1.84700 A22 2.11393 0.00196 0.00515 0.00744 0.01157 2.12550 A23 2.18212 -0.00378 -0.00951 -0.01888 -0.02480 2.15732 A24 1.98474 0.00186 0.00508 0.01121 0.01536 2.00010 A25 1.94370 0.00865 0.02561 0.00797 0.03616 1.97986 A26 1.92251 -0.00306 -0.00605 -0.00616 -0.01382 1.90869 A27 1.91210 -0.00199 0.00573 0.00247 0.00857 1.92067 A28 1.92617 -0.00274 -0.01790 0.00096 -0.01798 1.90819 A29 1.89580 -0.00247 0.00481 -0.00327 0.00124 1.89704 A30 1.86152 0.00127 -0.01500 -0.00237 -0.01707 1.84445 D1 -1.09331 0.00144 0.06246 0.03260 0.09534 -0.99797 D2 0.96311 -0.00006 0.05306 0.02844 0.08144 1.04456 D3 3.07970 0.00052 0.04718 0.03302 0.08006 -3.12342 D4 0.94567 0.00155 0.04937 0.03698 0.08635 1.03202 D5 3.00210 0.00005 0.03997 0.03282 0.07245 3.07455 D6 -1.16450 0.00063 0.03409 0.03741 0.07108 -1.09342 D7 3.09356 0.00032 0.03745 0.02767 0.06506 -3.12457 D8 -1.13320 -0.00118 0.02805 0.02351 0.05116 -1.08204 D9 0.98339 -0.00060 0.02217 0.02810 0.04978 1.03317 D10 -2.75100 -0.00056 0.05058 -0.12175 -0.07200 -2.82299 D11 1.38913 -0.00087 0.06032 -0.12414 -0.06394 1.32519 D12 -0.65334 0.00056 0.07866 -0.11912 -0.04023 -0.69357 D13 1.49508 -0.00036 0.05846 -0.12442 -0.06646 1.42863 D14 -0.64798 -0.00066 0.06821 -0.12682 -0.05840 -0.70637 D15 -2.69044 0.00076 0.08655 -0.12179 -0.03469 -2.72514 D16 -0.64078 -0.00044 0.06721 -0.12289 -0.05676 -0.69754 D17 -2.78384 -0.00074 0.07696 -0.12528 -0.04870 -2.83254 D18 1.45688 0.00069 0.09530 -0.12026 -0.02500 1.43188 D19 -0.84517 -0.00040 -0.07408 0.06863 -0.00597 -0.85115 D20 1.25944 -0.00076 -0.07922 0.07982 0.00093 1.26037 D21 -3.00266 -0.00034 -0.06786 0.07470 0.00707 -2.99559 D22 -2.96363 0.00014 -0.08238 0.07239 -0.01078 -2.97441 D23 -0.85902 -0.00022 -0.08751 0.08358 -0.00388 -0.86289 D24 1.16207 0.00020 -0.07616 0.07846 0.00227 1.16434 D25 1.26871 0.00006 -0.07986 0.07887 -0.00142 1.26729 D26 -2.90987 -0.00031 -0.08499 0.09006 0.00548 -2.90438 D27 -0.88878 0.00012 -0.07363 0.08494 0.01163 -0.87715 D28 -2.74793 -0.00075 0.04362 -0.09248 -0.04682 -2.79475 D29 1.42188 -0.00045 0.04569 -0.10301 -0.05659 1.36529 D30 -0.59122 -0.00068 0.03394 -0.09705 -0.06225 -0.65347 D31 0.42640 -0.00124 0.01958 -0.08128 -0.06006 0.36635 D32 -1.68697 -0.00094 0.02164 -0.09181 -0.06983 -1.75680 D33 2.58311 -0.00116 0.00990 -0.08585 -0.07548 2.50763 D34 0.02102 -0.00086 -0.00468 -0.00611 -0.00944 0.01158 D35 3.08357 -0.00008 0.05131 -0.00940 0.04397 3.12753 D36 3.12780 -0.00034 0.02087 -0.01808 0.00462 3.13242 D37 -0.09284 0.00043 0.07686 -0.02136 0.05803 -0.03481 D38 0.19723 -0.00008 -0.12124 0.12625 0.00608 0.20330 D39 2.33819 0.00007 -0.12448 0.12457 0.00040 2.33858 D40 -1.91002 -0.00139 -0.14940 0.12034 -0.02920 -1.93922 D41 -3.01827 0.00067 -0.06893 0.12314 0.05601 -2.96226 D42 -0.87731 0.00082 -0.07217 0.12147 0.05033 -0.82698 D43 1.15767 -0.00064 -0.09709 0.11724 0.02074 1.17841 Item Value Threshold Converged? Maximum Force 0.008801 0.000450 NO RMS Force 0.002271 0.000300 NO Maximum Displacement 0.158024 0.001800 NO RMS Displacement 0.038441 0.001200 NO Predicted change in Energy=-1.360079D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.314794 0.016827 0.410874 2 1 0 -0.248430 -0.849639 0.016279 3 1 0 0.375440 -0.130005 1.505756 4 6 0 1.726259 0.037945 -0.191430 5 1 0 2.245920 -0.912391 0.028789 6 1 0 1.667365 0.115376 -1.293541 7 6 0 1.748128 2.506520 0.297480 8 1 0 2.344181 3.415692 0.353031 9 6 0 2.526572 1.224129 0.370525 10 1 0 2.798813 1.030172 1.429837 11 1 0 3.485596 1.325408 -0.174100 12 6 0 0.417203 2.543007 0.194980 13 1 0 -0.129755 3.485071 0.151757 14 6 0 -0.440468 1.319303 0.098341 15 1 0 -1.302543 1.419490 0.789540 16 1 0 -0.877578 1.270598 -0.921610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106205 0.000000 3 H 1.106346 1.767944 0.000000 4 C 1.534747 2.174935 2.175627 0.000000 5 H 2.176851 2.495170 2.508436 1.105297 0.000000 6 H 2.178116 2.513394 3.092789 1.106397 1.771888 7 C 2.875043 3.915242 3.208655 2.516620 3.465392 8 H 3.959045 5.002807 4.216240 3.476700 4.341323 9 C 2.520152 3.482332 2.783846 1.537312 2.181803 10 H 2.869756 3.849354 2.687845 2.182520 2.458084 11 H 3.479737 4.325509 3.822724 2.180168 2.566263 12 C 2.537456 3.461942 2.977393 2.852767 3.913004 13 H 3.506206 4.338450 3.893238 3.930044 4.999662 14 C 1.537707 2.178973 2.178764 2.533881 3.493132 15 H 2.174082 2.618785 2.393643 3.470534 4.313699 16 H 2.183851 2.402263 3.069828 2.971963 3.927460 6 7 8 9 10 6 H 0.000000 7 C 2.873229 0.000000 8 H 3.749849 1.088558 0.000000 9 C 2.176393 1.501945 2.199209 0.000000 10 H 3.087688 2.136767 2.656483 1.110800 0.000000 11 H 2.454240 2.153186 2.439258 1.107520 1.769590 12 C 3.109983 1.335365 2.121275 2.493932 3.079871 13 H 4.083304 2.122555 2.483080 3.495109 4.029457 14 C 2.798166 2.497817 3.494851 2.981018 3.514174 15 H 3.854905 3.275721 4.180187 3.856924 4.169253 16 H 2.819505 3.147700 4.075031 3.641430 4.370693 11 12 13 14 15 11 H 0.000000 12 C 3.321717 0.000000 13 H 4.223871 1.090191 0.000000 14 C 3.935511 1.497461 2.188594 0.000000 15 H 4.885052 2.138532 2.459436 1.109490 0.000000 16 H 4.427084 2.131257 2.572012 1.110737 1.769406 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.712819 -1.197888 0.287118 2 1 0 -1.270890 -2.089706 -0.054797 3 1 0 -0.634272 -1.288613 1.386936 4 6 0 0.689276 -1.190568 -0.337002 5 1 0 1.223964 -2.122417 -0.077297 6 1 0 0.613243 -1.169494 -1.440582 7 6 0 0.687432 1.299603 0.026899 8 1 0 1.272815 2.217364 0.027589 9 6 0 1.482850 0.031766 0.152355 10 1 0 1.773019 -0.105326 1.215785 11 1 0 2.432432 0.116729 -0.411273 12 6 0 -0.645207 1.315225 -0.056939 13 1 0 -1.204484 2.247416 -0.139059 14 6 0 -1.488826 0.078206 -0.078859 15 1 0 -2.341846 0.202969 0.619537 16 1 0 -1.940220 -0.026992 -1.088272 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7034777 4.5540816 2.5483483 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4605333555 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\Product optimised attempt 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999493 0.000960 -0.002527 0.031735 Ang= 3.65 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) = -0.600958600060E-02 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 0.9997 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 -0.000704713 -0.000686297 -0.002171594 2 1 -0.000222539 0.000361899 0.000336240 3 1 0.000295903 0.000624720 -0.000009354 4 6 0.000589070 -0.000169553 0.002107602 5 1 0.000223143 0.000301155 -0.000311406 6 1 -0.000238122 0.000132848 0.000132491 7 6 0.002408220 -0.000216435 0.001131068 8 1 0.000020106 -0.000338678 0.000069100 9 6 0.000565490 0.000573091 -0.001035669 10 1 -0.000206682 0.000109198 -0.000266325 11 1 -0.000238475 -0.000077775 -0.000166389 12 6 -0.000812479 0.001822501 -0.000961587 13 1 0.000561983 -0.000254184 0.000232739 14 6 -0.002558523 -0.001462700 0.001091873 15 1 -0.000294680 -0.000380183 -0.000189361 16 1 0.000612300 -0.000339608 0.000010573 ------------------------------------------------------------------- Cartesian Forces: Max 0.002558523 RMS 0.000875128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002563139 RMS 0.000470336 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 DE= -1.27D-03 DEPred=-1.36D-03 R= 9.35D-01 TightC=F SS= 1.41D+00 RLast= 3.50D-01 DXNew= 1.2000D+00 1.0506D+00 Trust test= 9.35D-01 RLast= 3.50D-01 DXMaxT set to 1.05D+00 ITU= 1 0 1 1 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00055 0.00211 0.00739 0.01534 0.01658 Eigenvalues --- 0.02738 0.02971 0.03077 0.03104 0.03425 Eigenvalues --- 0.03459 0.03952 0.04508 0.06502 0.06552 Eigenvalues --- 0.07182 0.07458 0.07597 0.08492 0.09218 Eigenvalues --- 0.10019 0.10388 0.10455 0.11793 0.13707 Eigenvalues --- 0.15354 0.23949 0.24617 0.25287 0.25320 Eigenvalues --- 0.25402 0.25422 0.25953 0.26124 0.27275 Eigenvalues --- 0.27924 0.30280 0.34128 0.34729 0.37456 Eigenvalues --- 0.43271 0.69803 RFO step: Lambda=-2.96863349D-04 EMin= 5.52597586D-04 Quartic linear search produced a step of -0.01905. Iteration 1 RMS(Cart)= 0.05179483 RMS(Int)= 0.00150028 Iteration 2 RMS(Cart)= 0.00179311 RMS(Int)= 0.00032854 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00032854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09042 -0.00029 -0.00001 -0.00299 -0.00299 2.08743 R2 2.09069 -0.00008 -0.00010 0.00106 0.00096 2.09166 R3 2.90025 0.00044 0.00036 0.00146 0.00179 2.90204 R4 2.90584 -0.00032 0.00060 -0.00251 -0.00212 2.90372 R5 2.08871 -0.00022 -0.00003 -0.00180 -0.00183 2.08687 R6 2.09079 -0.00011 -0.00009 0.00089 0.00080 2.09159 R7 2.90510 -0.00025 -0.00049 -0.00028 -0.00067 2.90443 R8 2.05708 -0.00027 -0.00005 0.00009 0.00004 2.05712 R9 2.83826 -0.00084 -0.00031 -0.00224 -0.00234 2.83592 R10 2.52347 0.00220 -0.00015 0.00215 0.00207 2.52555 R11 2.09911 -0.00032 0.00004 -0.00033 -0.00029 2.09881 R12 2.09291 -0.00013 -0.00003 0.00021 0.00018 2.09309 R13 2.06016 -0.00051 -0.00005 -0.00223 -0.00227 2.05789 R14 2.82979 0.00256 0.00045 0.00682 0.00715 2.83694 R15 2.09663 0.00008 -0.00009 -0.00303 -0.00313 2.09350 R16 2.09899 -0.00024 -0.00014 -0.00027 -0.00041 2.09858 A1 1.85143 0.00022 0.00040 0.00404 0.00425 1.85568 A2 1.91669 0.00030 -0.00023 0.01127 0.01150 1.92819 A3 1.91865 -0.00035 -0.00074 0.00511 0.00487 1.92352 A4 1.91749 -0.00041 -0.00032 -0.00294 -0.00303 1.91446 A5 1.91822 -0.00031 0.00008 -0.00307 -0.00276 1.91546 A6 1.93938 0.00053 0.00078 -0.01351 -0.01404 1.92534 A7 1.92023 0.00021 0.00007 0.00862 0.00900 1.92924 A8 1.92083 -0.00063 -0.00010 -0.00597 -0.00593 1.91490 A9 1.92403 0.00089 -0.00002 -0.00082 -0.00163 1.92240 A10 1.85841 0.00013 0.00023 -0.00105 -0.00093 1.85748 A11 1.92392 -0.00049 -0.00026 0.00166 0.00169 1.92561 A12 1.91542 -0.00016 0.00008 -0.00248 -0.00225 1.91316 A13 2.01179 -0.00018 0.00004 -0.00404 -0.00363 2.00816 A14 2.12567 0.00025 0.00001 -0.00132 -0.00094 2.12474 A15 2.14555 -0.00007 -0.00005 0.00534 0.00456 2.15011 A16 1.95111 0.00011 0.00023 0.00600 0.00570 1.95680 A17 1.91927 -0.00020 -0.00021 -0.00135 -0.00146 1.91781 A18 1.91941 0.00003 0.00009 -0.00185 -0.00155 1.91786 A19 1.89916 -0.00017 -0.00011 -0.00349 -0.00351 1.89565 A20 1.92496 0.00009 0.00001 -0.00094 -0.00068 1.92428 A21 1.84700 0.00014 -0.00004 0.00131 0.00119 1.84819 A22 2.12550 -0.00039 -0.00022 -0.00216 -0.00185 2.12366 A23 2.15732 0.00000 0.00047 -0.00178 -0.00236 2.15496 A24 2.00010 0.00039 -0.00029 0.00391 0.00415 2.00425 A25 1.97986 -0.00080 -0.00069 -0.01965 -0.02172 1.95814 A26 1.90869 0.00010 0.00026 0.00555 0.00638 1.91507 A27 1.92067 -0.00017 -0.00016 -0.00047 -0.00052 1.92015 A28 1.90819 0.00069 0.00034 0.01447 0.01534 1.92353 A29 1.89704 0.00024 -0.00002 -0.00307 -0.00287 1.89417 A30 1.84445 0.00001 0.00033 0.00498 0.00511 1.84957 D1 -0.99797 0.00009 -0.00182 0.05151 0.04956 -0.94842 D2 1.04456 0.00000 -0.00155 0.05180 0.05022 1.09478 D3 -3.12342 -0.00002 -0.00152 0.04428 0.04254 -3.08088 D4 1.03202 0.00029 -0.00164 0.06125 0.05967 1.09169 D5 3.07455 0.00020 -0.00138 0.06154 0.06033 3.13489 D6 -1.09342 0.00018 -0.00135 0.05402 0.05265 -1.04077 D7 -3.12457 -0.00003 -0.00124 0.04640 0.04504 -3.07952 D8 -1.08204 -0.00011 -0.00097 0.04669 0.04571 -1.03633 D9 1.03317 -0.00014 -0.00095 0.03917 0.03802 1.07120 D10 -2.82299 0.00005 0.00137 -0.10342 -0.10186 -2.92485 D11 1.32519 -0.00036 0.00122 -0.11261 -0.11122 1.21397 D12 -0.69357 -0.00033 0.00077 -0.12152 -0.12079 -0.81436 D13 1.42863 0.00018 0.00127 -0.10951 -0.10824 1.32039 D14 -0.70637 -0.00024 0.00111 -0.11870 -0.11761 -0.82398 D15 -2.72514 -0.00021 0.00066 -0.12762 -0.12718 -2.85232 D16 -0.69754 0.00055 0.00108 -0.09473 -0.09345 -0.79099 D17 -2.83254 0.00014 0.00093 -0.10392 -0.10282 -2.93536 D18 1.43188 0.00016 0.00048 -0.11284 -0.11238 1.31950 D19 -0.85115 0.00051 0.00011 0.04068 0.04104 -0.81011 D20 1.26037 0.00024 -0.00002 0.03933 0.03938 1.29974 D21 -2.99559 0.00030 -0.00013 0.03905 0.03907 -2.95652 D22 -2.97441 -0.00002 0.00021 0.02932 0.02969 -2.94472 D23 -0.86289 -0.00030 0.00007 0.02797 0.02803 -0.83487 D24 1.16434 -0.00023 -0.00004 0.02769 0.02772 1.19206 D25 1.26729 0.00020 0.00003 0.03109 0.03117 1.29846 D26 -2.90438 -0.00008 -0.00010 0.02975 0.02951 -2.87488 D27 -0.87715 -0.00001 -0.00022 0.02947 0.02920 -0.84795 D28 -2.79475 -0.00029 0.00089 -0.06113 -0.06041 -2.85515 D29 1.36529 0.00001 0.00108 -0.06094 -0.05986 1.30543 D30 -0.65347 -0.00011 0.00119 -0.05999 -0.05891 -0.71238 D31 0.36635 -0.00048 0.00114 -0.06069 -0.05963 0.30672 D32 -1.75680 -0.00019 0.00133 -0.06050 -0.05908 -1.81588 D33 2.50763 -0.00030 0.00144 -0.05955 -0.05813 2.44950 D34 0.01158 -0.00012 0.00018 -0.00054 -0.00047 0.01110 D35 3.12753 -0.00012 -0.00084 -0.00226 -0.00323 3.12431 D36 3.13242 0.00008 -0.00009 -0.00103 -0.00133 3.13109 D37 -0.03481 0.00008 -0.00111 -0.00275 -0.00408 -0.03889 D38 0.20330 -0.00011 -0.00012 0.08331 0.08304 0.28634 D39 2.33858 -0.00003 -0.00001 0.08755 0.08734 2.42593 D40 -1.93922 0.00048 0.00056 0.09955 0.10016 -1.83905 D41 -2.96226 -0.00012 -0.00107 0.08162 0.08038 -2.88188 D42 -0.82698 -0.00004 -0.00096 0.08587 0.08469 -0.74229 D43 1.17841 0.00047 -0.00040 0.09787 0.09750 1.27591 Item Value Threshold Converged? Maximum Force 0.002563 0.000450 NO RMS Force 0.000470 0.000300 NO Maximum Displacement 0.201622 0.001800 NO RMS Displacement 0.051966 0.001200 NO Predicted change in Energy=-1.788699D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.312900 0.028028 0.436400 2 1 0 -0.255676 -0.858387 0.102963 3 1 0 0.395787 -0.051588 1.537273 4 6 0 1.715434 0.033167 -0.189082 5 1 0 2.237670 -0.916488 0.022957 6 1 0 1.632848 0.105804 -1.290427 7 6 0 1.743764 2.499815 0.326637 8 1 0 2.336988 3.407335 0.424128 9 6 0 2.529651 1.221499 0.346787 10 1 0 2.850853 1.019269 1.390560 11 1 0 3.461684 1.335114 -0.240767 12 6 0 0.411979 2.538336 0.221801 13 1 0 -0.134442 3.480308 0.219324 14 6 0 -0.441885 1.313666 0.064206 15 1 0 -1.356578 1.402648 0.682846 16 1 0 -0.789481 1.258978 -0.989095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104622 0.000000 3 H 1.106856 1.769907 0.000000 4 C 1.535694 2.182987 2.174615 0.000000 5 H 2.183527 2.495306 2.536482 1.104326 0.000000 6 H 2.174912 2.537267 3.090465 1.106823 1.770838 7 C 2.858173 3.914756 3.129272 2.520143 3.465154 8 H 3.939136 5.002143 4.119648 3.485307 4.343529 9 C 2.519204 3.484741 2.755246 1.536957 2.181996 10 H 2.886899 3.851496 2.682463 2.181019 2.448160 11 H 3.475898 4.329938 3.805797 2.178790 2.576329 12 C 2.521411 3.463757 2.904899 2.853716 3.912608 13 H 3.487903 4.341947 3.806891 3.933397 4.999729 14 C 1.536585 2.180364 2.176130 2.521479 3.486446 15 H 2.176573 2.580800 2.432207 3.474621 4.328102 16 H 2.182319 2.441469 3.083015 2.901246 3.862712 6 7 8 9 10 6 H 0.000000 7 C 2.891105 0.000000 8 H 3.786241 1.088582 0.000000 9 C 2.174741 1.500705 2.195673 0.000000 10 H 3.083123 2.132978 2.626957 1.110644 0.000000 11 H 2.440826 2.151679 2.449719 1.107616 1.770339 12 C 3.113610 1.336461 2.121734 2.496842 3.101882 13 H 4.097553 2.121448 2.480975 3.495119 4.042338 14 C 2.756534 2.500577 3.497875 2.986364 3.562024 15 H 3.809499 3.307988 4.210479 3.904936 4.283727 16 H 2.699683 3.112581 4.048141 3.578075 4.355715 11 12 13 14 15 11 H 0.000000 12 C 3.310954 0.000000 13 H 4.212560 1.088987 0.000000 14 C 3.915523 1.501245 2.193836 0.000000 15 H 4.906452 2.151776 2.454615 1.107834 0.000000 16 H 4.317197 2.132260 2.612213 1.110521 1.771336 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707586 -1.183856 0.320747 2 1 0 -1.266979 -2.097054 0.049936 3 1 0 -0.605911 -1.196680 1.422849 4 6 0 0.684550 -1.194544 -0.327483 5 1 0 1.225392 -2.121878 -0.068486 6 1 0 0.583282 -1.188710 -1.429647 7 6 0 0.681170 1.298524 0.040921 8 1 0 1.261108 2.219148 0.074570 9 6 0 1.487858 0.035761 0.123386 10 1 0 1.828861 -0.099213 1.171732 11 1 0 2.408462 0.128442 -0.485476 12 6 0 -0.652565 1.310492 -0.043559 13 1 0 -1.214126 2.242234 -0.092528 14 6 0 -1.488901 0.065779 -0.114052 15 1 0 -2.394953 0.177425 0.513565 16 1 0 -1.852286 -0.056649 -1.156271 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7235780 4.5479078 2.5576262 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5410011153 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\Product optimised attempt 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003284 -0.000782 -0.001557 Ang= 0.43 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) = -0.611604833537E-02 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 0.9997 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 0.000052164 -0.000900888 -0.001233878 2 1 0.000115739 0.000059683 -0.000095516 3 1 -0.000116919 0.000012257 -0.000046466 4 6 -0.000164570 -0.000285241 0.000998981 5 1 -0.000073082 0.000100606 0.000134468 6 1 0.000084363 -0.000219456 -0.000019949 7 6 0.000676464 0.000281542 0.000598973 8 1 -0.000063448 -0.000117109 0.000042122 9 6 0.000851220 -0.000027250 -0.000433029 10 1 0.000075069 -0.000043929 -0.000077059 11 1 -0.000126140 0.000028618 -0.000114409 12 6 -0.001299962 0.000927306 -0.000900505 13 1 0.000134923 -0.000110194 0.000195007 14 6 -0.000178965 0.000332543 0.000880469 15 1 0.000070598 0.000175822 -0.000040522 16 1 -0.000037453 -0.000214312 0.000111315 ------------------------------------------------------------------- Cartesian Forces: Max 0.001299962 RMS 0.000453917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001180222 RMS 0.000219112 Search for a local minimum. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -1.06D-04 DEPred=-1.79D-04 R= 5.95D-01 TightC=F SS= 1.41D+00 RLast= 4.62D-01 DXNew= 1.7670D+00 1.3864D+00 Trust test= 5.95D-01 RLast= 4.62D-01 DXMaxT set to 1.39D+00 ITU= 1 1 0 1 1 1 -1 0 0 Eigenvalues --- 0.00094 0.00306 0.00709 0.01518 0.01631 Eigenvalues --- 0.02733 0.02903 0.03046 0.03081 0.03306 Eigenvalues --- 0.03446 0.03535 0.04298 0.06508 0.06561 Eigenvalues --- 0.07169 0.07458 0.07593 0.08469 0.09176 Eigenvalues --- 0.10009 0.10360 0.10437 0.11405 0.13529 Eigenvalues --- 0.15027 0.23868 0.24486 0.25105 0.25286 Eigenvalues --- 0.25327 0.25397 0.25422 0.26170 0.27222 Eigenvalues --- 0.27907 0.30238 0.33806 0.34649 0.36787 Eigenvalues --- 0.43370 0.67821 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-1.60977162D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.74173 0.25827 Iteration 1 RMS(Cart)= 0.01894017 RMS(Int)= 0.00020928 Iteration 2 RMS(Cart)= 0.00025603 RMS(Int)= 0.00004670 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08743 -0.00008 0.00077 -0.00057 0.00020 2.08763 R2 2.09166 -0.00006 -0.00025 0.00115 0.00090 2.09256 R3 2.90204 -0.00020 -0.00046 -0.00383 -0.00437 2.89767 R4 2.90372 0.00059 0.00055 0.00017 0.00073 2.90446 R5 2.08687 -0.00010 0.00047 0.00060 0.00107 2.08795 R6 2.09159 0.00000 -0.00021 0.00073 0.00052 2.09211 R7 2.90443 0.00036 0.00017 -0.00075 -0.00062 2.90380 R8 2.05712 -0.00013 -0.00001 0.00001 0.00000 2.05712 R9 2.83592 0.00069 0.00061 -0.00149 -0.00090 2.83503 R10 2.52555 0.00118 -0.00054 0.00262 0.00214 2.52768 R11 2.09881 -0.00004 0.00008 -0.00079 -0.00071 2.09810 R12 2.09309 -0.00004 -0.00005 0.00076 0.00071 2.09380 R13 2.05789 -0.00016 0.00059 -0.00177 -0.00118 2.05670 R14 2.83694 0.00036 -0.00185 0.00299 0.00121 2.83815 R15 2.09350 -0.00007 0.00081 -0.00127 -0.00047 2.09304 R16 2.09858 -0.00008 0.00011 0.00012 0.00023 2.09881 A1 1.85568 0.00006 -0.00110 0.00096 -0.00015 1.85553 A2 1.92819 -0.00003 -0.00297 0.00038 -0.00260 1.92559 A3 1.92352 0.00011 -0.00126 -0.00199 -0.00330 1.92022 A4 1.91446 -0.00011 0.00078 -0.00566 -0.00488 1.90958 A5 1.91546 -0.00027 0.00071 -0.00496 -0.00422 1.91124 A6 1.92534 0.00023 0.00363 0.01073 0.01441 1.93975 A7 1.92924 -0.00003 -0.00233 -0.00142 -0.00370 1.92554 A8 1.91490 -0.00016 0.00153 -0.00322 -0.00170 1.91321 A9 1.92240 0.00029 0.00042 0.01200 0.01233 1.93473 A10 1.85748 0.00003 0.00024 -0.00227 -0.00206 1.85543 A11 1.92561 -0.00001 -0.00044 -0.00491 -0.00532 1.92029 A12 1.91316 -0.00012 0.00058 -0.00076 -0.00016 1.91300 A13 2.00816 -0.00007 0.00094 -0.00302 -0.00214 2.00602 A14 2.12474 -0.00004 0.00024 -0.00133 -0.00114 2.12359 A15 2.15011 0.00010 -0.00118 0.00434 0.00328 2.15339 A16 1.95680 -0.00002 -0.00147 0.00751 0.00603 1.96283 A17 1.91781 -0.00007 0.00038 -0.00016 0.00023 1.91804 A18 1.91786 0.00003 0.00040 -0.00484 -0.00444 1.91342 A19 1.89565 -0.00005 0.00091 -0.00170 -0.00081 1.89484 A20 1.92428 0.00008 0.00018 -0.00296 -0.00277 1.92151 A21 1.84819 0.00002 -0.00031 0.00185 0.00154 1.84972 A22 2.12366 0.00013 0.00048 -0.00145 -0.00110 2.12256 A23 2.15496 -0.00042 0.00061 -0.00153 -0.00077 2.15419 A24 2.00425 0.00029 -0.00107 0.00333 0.00213 2.00638 A25 1.95814 0.00028 0.00561 0.00084 0.00662 1.96476 A26 1.91507 0.00011 -0.00165 0.00460 0.00283 1.91790 A27 1.92015 -0.00029 0.00014 -0.00619 -0.00602 1.91413 A28 1.92353 -0.00011 -0.00396 0.00188 -0.00215 1.92138 A29 1.89417 -0.00003 0.00074 -0.00221 -0.00148 1.89268 A30 1.84957 0.00003 -0.00132 0.00096 -0.00034 1.84923 D1 -0.94842 0.00005 -0.01280 -0.02420 -0.03700 -0.98542 D2 1.09478 -0.00003 -0.01297 -0.02976 -0.04271 1.05207 D3 -3.08088 -0.00010 -0.01099 -0.02514 -0.03611 -3.11699 D4 1.09169 0.00004 -0.01541 -0.02620 -0.04161 1.05008 D5 3.13489 -0.00005 -0.01558 -0.03176 -0.04732 3.08757 D6 -1.04077 -0.00012 -0.01360 -0.02715 -0.04072 -1.08149 D7 -3.07952 -0.00022 -0.01163 -0.02917 -0.04082 -3.12034 D8 -1.03633 -0.00030 -0.01180 -0.03472 -0.04653 -1.08286 D9 1.07120 -0.00037 -0.00982 -0.03011 -0.03993 1.03127 D10 -2.92485 0.00011 0.02631 0.00330 0.02962 -2.89522 D11 1.21397 -0.00001 0.02872 -0.00299 0.02572 1.23969 D12 -0.81436 0.00006 0.03120 -0.00324 0.02797 -0.78639 D13 1.32039 0.00014 0.02796 0.00624 0.03421 1.35460 D14 -0.82398 0.00002 0.03037 -0.00004 0.03031 -0.79367 D15 -2.85232 0.00009 0.03285 -0.00030 0.03256 -2.81976 D16 -0.79099 0.00030 0.02413 0.00962 0.03380 -0.75719 D17 -2.93536 0.00018 0.02655 0.00333 0.02990 -2.90546 D18 1.31950 0.00025 0.02903 0.00308 0.03214 1.35164 D19 -0.81011 0.00028 -0.01060 0.04046 0.02985 -0.78026 D20 1.29974 0.00016 -0.01017 0.04318 0.03301 1.33275 D21 -2.95652 0.00017 -0.01009 0.04252 0.03243 -2.92409 D22 -2.94472 0.00014 -0.00767 0.03748 0.02983 -2.91489 D23 -0.83487 0.00002 -0.00724 0.04021 0.03298 -0.80188 D24 1.19206 0.00002 -0.00716 0.03954 0.03240 1.22447 D25 1.29846 0.00019 -0.00805 0.04358 0.03553 1.33398 D26 -2.87488 0.00007 -0.00762 0.04630 0.03868 -2.83619 D27 -0.84795 0.00007 -0.00754 0.04564 0.03810 -0.80984 D28 -2.85515 -0.00014 0.01560 -0.03140 -0.01576 -2.87091 D29 1.30543 -0.00001 0.01546 -0.03488 -0.01939 1.28603 D30 -0.71238 -0.00006 0.01521 -0.03449 -0.01926 -0.73164 D31 0.30672 -0.00017 0.01540 -0.03135 -0.01593 0.29079 D32 -1.81588 -0.00004 0.01526 -0.03483 -0.01957 -1.83545 D33 2.44950 -0.00009 0.01501 -0.03445 -0.01944 2.43006 D34 0.01110 -0.00011 0.00012 -0.00592 -0.00575 0.00536 D35 3.12431 0.00001 0.00083 0.01015 0.01100 3.13531 D36 3.13109 -0.00008 0.00034 -0.00598 -0.00556 3.12553 D37 -0.03889 0.00004 0.00105 0.01009 0.01119 -0.02770 D38 0.28634 -0.00021 -0.02145 0.00013 -0.02127 0.26507 D39 2.42593 0.00004 -0.02256 0.00798 -0.01453 2.41139 D40 -1.83905 -0.00001 -0.02587 0.00890 -0.01695 -1.85601 D41 -2.88188 -0.00010 -0.02076 0.01513 -0.00558 -2.88746 D42 -0.74229 0.00015 -0.02187 0.02298 0.00116 -0.74113 D43 1.27591 0.00010 -0.02518 0.02390 -0.00126 1.27465 Item Value Threshold Converged? Maximum Force 0.001180 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.079829 0.001800 NO RMS Displacement 0.018906 0.001200 NO Predicted change in Energy=-7.553254D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.308512 0.025489 0.421879 2 1 0 -0.258499 -0.852248 0.063413 3 1 0 0.375743 -0.075941 1.522508 4 6 0 1.720195 0.028495 -0.176790 5 1 0 2.241698 -0.915043 0.065200 6 1 0 1.655552 0.073585 -1.281079 7 6 0 1.743445 2.502492 0.325473 8 1 0 2.336753 3.409543 0.426718 9 6 0 2.531587 1.226065 0.341566 10 1 0 2.869142 1.032103 1.381339 11 1 0 3.453586 1.340333 -0.262180 12 6 0 0.410656 2.543189 0.219794 13 1 0 -0.133609 3.485668 0.225889 14 6 0 -0.445244 1.318092 0.070712 15 1 0 -1.351865 1.408516 0.700483 16 1 0 -0.806158 1.267165 -0.978416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104727 0.000000 3 H 1.107335 1.770275 0.000000 4 C 1.533383 2.179137 2.169349 0.000000 5 H 2.179227 2.500986 2.511897 1.104893 0.000000 6 H 2.171842 2.515635 3.085510 1.107098 1.770147 7 C 2.864240 3.915449 3.154650 2.524573 3.463458 8 H 3.945327 5.003018 4.146675 3.489391 4.340711 9 C 2.527824 3.490177 2.781638 1.536627 2.178246 10 H 2.913874 3.881990 2.732166 2.180613 2.432547 11 H 3.476815 4.323540 3.829368 2.175513 2.581196 12 C 2.527862 3.464277 2.925427 2.862841 3.916119 13 H 3.493812 4.342754 3.824359 3.943449 5.003415 14 C 1.536973 2.178371 2.173719 2.532478 3.493791 15 H 2.178815 2.590822 2.421562 3.480175 4.326223 16 H 2.178320 2.424304 3.074971 2.925640 3.891092 6 7 8 9 10 6 H 0.000000 7 C 2.913473 0.000000 8 H 3.809097 1.088580 0.000000 9 C 2.174540 1.500231 2.193806 0.000000 10 H 3.078966 2.131687 2.616669 1.110267 0.000000 11 H 2.423991 2.149542 2.450209 1.107993 1.771365 12 C 3.146638 1.337592 2.122083 2.499599 3.110743 13 H 4.136951 2.121293 2.479681 3.496063 4.046178 14 C 2.790964 2.501613 3.498630 2.990544 3.575568 15 H 3.840988 3.304295 4.205349 3.904268 4.292103 16 H 2.752500 3.118756 4.054883 3.589511 4.373961 11 12 13 14 15 11 H 0.000000 12 C 3.307353 0.000000 13 H 4.208163 1.088360 0.000000 14 C 3.913079 1.501883 2.195355 0.000000 15 H 4.901401 2.150587 2.454374 1.107588 0.000000 16 H 4.320159 2.131803 2.612361 1.110641 1.771011 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697412 -1.196854 0.306874 2 1 0 -1.244398 -2.109740 0.010451 3 1 0 -0.611401 -1.230281 1.410358 4 6 0 0.704801 -1.190921 -0.313631 5 1 0 1.256337 -2.103578 -0.024401 6 1 0 0.622923 -1.213859 -1.417459 7 6 0 0.665053 1.308424 0.040154 8 1 0 1.233767 2.235874 0.077676 9 6 0 1.489276 0.057398 0.119409 10 1 0 1.847221 -0.064576 1.163292 11 1 0 2.398821 0.160589 -0.504873 12 6 0 -0.669745 1.306073 -0.046224 13 1 0 -1.240409 2.231910 -0.087410 14 6 0 -1.492577 0.051185 -0.108336 15 1 0 -2.392188 0.154223 0.529499 16 1 0 -1.867050 -0.072400 -1.146613 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7117963 4.5407331 2.5436978 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4392981439 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\Product optimised attempt 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000256 0.000497 -0.006161 Ang= 0.71 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) = -0.617321864823E-02 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 0.9997 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 -0.000662045 -0.000217013 0.001031909 2 1 0.000022345 -0.000079121 -0.000044874 3 1 -0.000221668 -0.000010101 0.000074615 4 6 0.000302729 -0.000169106 -0.000469736 5 1 -0.000108380 -0.000074796 -0.000016211 6 1 0.000069292 0.000089287 -0.000020566 7 6 -0.001004239 0.000320663 0.000186805 8 1 -0.000085230 -0.000005736 -0.000112770 9 6 0.000353266 0.000071493 -0.000424112 10 1 0.000076571 -0.000106463 0.000088260 11 1 0.000038405 0.000075574 0.000088157 12 6 0.000465040 -0.000520869 0.000598741 13 1 -0.000074618 -0.000033329 -0.000231501 14 6 0.000858724 0.000714026 -0.000855975 15 1 0.000156593 -0.000099624 0.000128755 16 1 -0.000186785 0.000045115 -0.000021497 ------------------------------------------------------------------- Cartesian Forces: Max 0.001031909 RMS 0.000367314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000841289 RMS 0.000186807 Search for a local minimum. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -5.72D-05 DEPred=-7.55D-05 R= 7.57D-01 TightC=F SS= 1.41D+00 RLast= 1.96D-01 DXNew= 2.3316D+00 5.8751D-01 Trust test= 7.57D-01 RLast= 1.96D-01 DXMaxT set to 1.39D+00 ITU= 1 1 1 0 1 1 1 -1 0 0 Eigenvalues --- 0.00081 0.00313 0.00689 0.01578 0.01620 Eigenvalues --- 0.02725 0.02906 0.03069 0.03184 0.03419 Eigenvalues --- 0.03465 0.03735 0.04304 0.06510 0.06561 Eigenvalues --- 0.07171 0.07499 0.07600 0.08536 0.09296 Eigenvalues --- 0.10023 0.10392 0.10474 0.11812 0.13578 Eigenvalues --- 0.15570 0.23889 0.24745 0.25226 0.25289 Eigenvalues --- 0.25345 0.25410 0.25522 0.26192 0.27245 Eigenvalues --- 0.27929 0.30346 0.34148 0.34765 0.38079 Eigenvalues --- 0.43395 0.69277 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-6.97355632D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82447 0.18425 -0.00872 Iteration 1 RMS(Cart)= 0.00791442 RMS(Int)= 0.00003219 Iteration 2 RMS(Cart)= 0.00004236 RMS(Int)= 0.00000798 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08763 0.00007 -0.00006 0.00005 -0.00002 2.08762 R2 2.09256 0.00006 -0.00015 -0.00039 -0.00054 2.09202 R3 2.89767 0.00066 0.00078 0.00181 0.00261 2.90028 R4 2.90446 0.00006 -0.00015 0.00066 0.00051 2.90497 R5 2.08795 0.00001 -0.00020 0.00007 -0.00013 2.08781 R6 2.09211 0.00002 -0.00008 -0.00006 -0.00015 2.09197 R7 2.90380 0.00033 0.00010 0.00056 0.00067 2.90447 R8 2.05712 -0.00006 0.00000 -0.00003 -0.00003 2.05709 R9 2.83503 0.00035 0.00014 0.00057 0.00071 2.83573 R10 2.52768 -0.00084 -0.00036 -0.00107 -0.00143 2.52625 R11 2.09810 0.00012 0.00012 0.00030 0.00042 2.09852 R12 2.09380 -0.00001 -0.00012 0.00005 -0.00007 2.09373 R13 2.05670 0.00001 0.00019 0.00000 0.00018 2.05689 R14 2.83815 -0.00063 -0.00015 -0.00196 -0.00212 2.83603 R15 2.09304 -0.00006 0.00005 0.00036 0.00041 2.09345 R16 2.09881 0.00008 -0.00004 -0.00004 -0.00008 2.09873 A1 1.85553 -0.00011 0.00006 0.00041 0.00048 1.85601 A2 1.92559 0.00005 0.00056 -0.00086 -0.00032 1.92527 A3 1.92022 0.00019 0.00062 0.00054 0.00116 1.92137 A4 1.90958 0.00035 0.00083 0.00240 0.00323 1.91281 A5 1.91124 0.00006 0.00072 0.00014 0.00084 1.91208 A6 1.93975 -0.00052 -0.00265 -0.00246 -0.00509 1.93466 A7 1.92554 -0.00006 0.00073 -0.00205 -0.00134 1.92420 A8 1.91321 0.00007 0.00025 0.00016 0.00041 1.91362 A9 1.93473 -0.00005 -0.00218 0.00307 0.00092 1.93564 A10 1.85543 0.00000 0.00035 -0.00001 0.00035 1.85577 A11 1.92029 0.00012 0.00095 -0.00027 0.00068 1.92097 A12 1.91300 -0.00008 0.00001 -0.00105 -0.00105 1.91195 A13 2.00602 0.00006 0.00034 -0.00077 -0.00042 2.00560 A14 2.12359 -0.00009 0.00019 -0.00059 -0.00039 2.12320 A15 2.15339 0.00003 -0.00054 0.00140 0.00084 2.15424 A16 1.96283 -0.00014 -0.00101 0.00215 0.00113 1.96396 A17 1.91804 -0.00006 -0.00005 -0.00114 -0.00120 1.91684 A18 1.91342 0.00016 0.00077 0.00028 0.00105 1.91446 A19 1.89484 0.00010 0.00011 0.00084 0.00096 1.89580 A20 1.92151 0.00000 0.00048 -0.00168 -0.00121 1.92030 A21 1.84972 -0.00006 -0.00026 -0.00061 -0.00087 1.84885 A22 2.12256 0.00001 0.00018 0.00073 0.00092 2.12347 A23 2.15419 0.00019 0.00011 -0.00104 -0.00095 2.15324 A24 2.00638 -0.00020 -0.00034 0.00028 -0.00004 2.00634 A25 1.96476 0.00032 -0.00135 0.00057 -0.00081 1.96395 A26 1.91790 -0.00033 -0.00044 -0.00268 -0.00312 1.91479 A27 1.91413 0.00010 0.00105 0.00125 0.00231 1.91644 A28 1.92138 -0.00011 0.00051 -0.00031 0.00020 1.92158 A29 1.89268 -0.00005 0.00024 0.00166 0.00190 1.89459 A30 1.84923 0.00005 0.00010 -0.00048 -0.00037 1.84886 D1 -0.98542 -0.00002 0.00693 -0.00535 0.00158 -0.98383 D2 1.05207 -0.00002 0.00793 -0.00647 0.00147 1.05354 D3 -3.11699 -0.00010 0.00671 -0.00569 0.00102 -3.11597 D4 1.05008 0.00008 0.00782 -0.00393 0.00389 1.05397 D5 3.08757 0.00009 0.00883 -0.00505 0.00378 3.09134 D6 -1.08149 0.00001 0.00761 -0.00427 0.00333 -1.07817 D7 -3.12034 0.00006 0.00756 -0.00375 0.00380 -3.11655 D8 -1.08286 0.00006 0.00857 -0.00487 0.00368 -1.07917 D9 1.03127 -0.00002 0.00734 -0.00409 0.00323 1.03450 D10 -2.89522 -0.00007 -0.00609 -0.00705 -0.01315 -2.90837 D11 1.23969 0.00008 -0.00549 -0.00509 -0.01058 1.22912 D12 -0.78639 0.00015 -0.00596 -0.00369 -0.00966 -0.79605 D13 1.35460 -0.00009 -0.00695 -0.00794 -0.01489 1.33970 D14 -0.79367 0.00006 -0.00635 -0.00597 -0.01232 -0.80599 D15 -2.81976 0.00013 -0.00682 -0.00458 -0.01140 -2.83116 D16 -0.75719 -0.00023 -0.00675 -0.00944 -0.01620 -0.77339 D17 -2.90546 -0.00008 -0.00614 -0.00748 -0.01362 -2.91909 D18 1.35164 -0.00001 -0.00662 -0.00608 -0.01271 1.33893 D19 -0.78026 0.00002 -0.00488 0.01448 0.00959 -0.77067 D20 1.33275 0.00001 -0.00545 0.01619 0.01074 1.34349 D21 -2.92409 0.00000 -0.00535 0.01495 0.00960 -2.91449 D22 -2.91489 0.00005 -0.00498 0.01518 0.01020 -2.90470 D23 -0.80188 0.00003 -0.00555 0.01690 0.01134 -0.79054 D24 1.22447 0.00003 -0.00545 0.01566 0.01021 1.23467 D25 1.33398 0.00002 -0.00596 0.01597 0.01000 1.34398 D26 -2.83619 0.00001 -0.00653 0.01768 0.01115 -2.82505 D27 -0.80984 0.00000 -0.00643 0.01644 0.01001 -0.79984 D28 -2.87091 -0.00001 0.00224 -0.01200 -0.00976 -2.88067 D29 1.28603 0.00009 0.00288 -0.01254 -0.00966 1.27637 D30 -0.73164 0.00010 0.00287 -0.01136 -0.00850 -0.74013 D31 0.29079 -0.00014 0.00228 -0.01423 -0.01196 0.27883 D32 -1.83545 -0.00004 0.00292 -0.01477 -0.01186 -1.84731 D33 2.43006 -0.00003 0.00290 -0.01359 -0.01070 2.41937 D34 0.00536 0.00007 0.00100 0.00161 0.00262 0.00797 D35 3.13531 -0.00009 -0.00196 -0.00204 -0.00400 3.13131 D36 3.12553 0.00021 0.00097 0.00399 0.00496 3.13049 D37 -0.02770 0.00005 -0.00200 0.00034 -0.00166 -0.02936 D38 0.26507 0.00030 0.00446 0.01252 0.01697 0.28204 D39 2.41139 0.00003 0.00331 0.00922 0.01253 2.42392 D40 -1.85601 0.00000 0.00385 0.00942 0.01327 -1.84274 D41 -2.88746 0.00015 0.00168 0.00908 0.01077 -2.87669 D42 -0.74113 -0.00012 0.00054 0.00579 0.00632 -0.73481 D43 1.27465 -0.00015 0.00107 0.00599 0.00706 1.28172 Item Value Threshold Converged? Maximum Force 0.000841 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.028679 0.001800 NO RMS Displacement 0.007918 0.001200 NO Predicted change in Energy=-1.163396D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.307060 0.026206 0.426587 2 1 0 -0.259954 -0.853400 0.072761 3 1 0 0.372948 -0.067978 1.527653 4 6 0 1.718861 0.027301 -0.175334 5 1 0 2.239451 -0.916051 0.069016 6 1 0 1.652565 0.069184 -1.279574 7 6 0 1.742084 2.502055 0.331025 8 1 0 2.334512 3.409063 0.437516 9 6 0 2.532463 1.226484 0.336837 10 1 0 2.881267 1.030177 1.372687 11 1 0 3.448418 1.344913 -0.275182 12 6 0 0.410022 2.542579 0.225702 13 1 0 -0.135498 3.484420 0.234805 14 6 0 -0.442969 1.318338 0.064682 15 1 0 -1.356368 1.406451 0.685307 16 1 0 -0.793363 1.267762 -0.987979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104719 0.000000 3 H 1.107050 1.770357 0.000000 4 C 1.534762 2.180114 2.172723 0.000000 5 H 2.179413 2.500193 2.516084 1.104822 0.000000 6 H 2.173296 2.517479 3.088164 1.107021 1.770259 7 C 2.863260 3.915858 3.148258 2.526133 3.464025 8 H 3.943907 5.003288 4.138351 3.491550 4.341824 9 C 2.530048 3.491883 2.785172 1.536980 2.179000 10 H 2.920549 3.886508 2.742558 2.180210 2.428845 11 H 3.478448 4.325005 3.834709 2.176565 2.586896 12 C 2.526478 3.464814 2.917441 2.863654 3.915799 13 H 3.491688 4.342630 3.814382 3.944431 5.003200 14 C 1.537245 2.179450 2.174368 2.529406 3.491115 15 H 2.176925 2.585394 2.423638 3.478475 4.324782 16 H 2.180226 2.430848 3.077806 2.917260 3.883843 6 7 8 9 10 6 H 0.000000 7 C 2.919060 0.000000 8 H 3.816837 1.088565 0.000000 9 C 2.174017 1.500604 2.193848 0.000000 10 H 3.076964 2.132891 2.613921 1.110490 0.000000 11 H 2.421028 2.148962 2.451416 1.107955 1.770930 12 C 3.150786 1.336834 2.121160 2.499843 3.116085 13 H 4.141782 2.121230 2.479460 3.496670 4.052031 14 C 2.785440 2.499317 3.496361 2.989265 3.583917 15 H 3.834412 3.305491 4.206477 3.908558 4.309480 16 H 2.739376 3.113157 4.049791 3.580218 4.374025 11 12 13 14 15 11 H 0.000000 12 C 3.304109 0.000000 13 H 4.205001 1.088457 0.000000 14 C 3.906291 1.500763 2.194401 0.000000 15 H 4.900234 2.149920 2.451822 1.107807 0.000000 16 H 4.301946 2.132210 2.615638 1.110599 1.770903 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700902 -1.194155 0.312219 2 1 0 -1.249448 -2.107970 0.021623 3 1 0 -0.616572 -1.219156 1.415769 4 6 0 0.701493 -1.193702 -0.311304 5 1 0 1.250422 -2.106718 -0.018541 6 1 0 0.618097 -1.221093 -1.414839 7 6 0 0.666379 1.307154 0.043429 8 1 0 1.236012 2.233844 0.085105 9 6 0 1.490330 0.054978 0.113952 10 1 0 1.859210 -0.068663 1.154061 11 1 0 2.393845 0.159195 -0.518792 12 6 0 -0.667677 1.307047 -0.042706 13 1 0 -1.237809 2.233408 -0.082022 14 6 0 -1.490127 0.053816 -0.115348 15 1 0 -2.396443 0.156278 0.513404 16 1 0 -1.854288 -0.069952 -1.157221 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7108654 4.5421393 2.5447433 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4429886516 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\Product optimised attempt 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000384 0.000033 0.000973 Ang= 0.12 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) = -0.618425141337E-02 A.U. after 10 cycles NFock= 9 Conv=0.26D-08 -V/T= 0.9997 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 0.000079815 0.000154021 -0.000041452 2 1 0.000048615 0.000000923 -0.000017890 3 1 -0.000020073 0.000015097 -0.000008273 4 6 -0.000049977 -0.000220637 0.000037891 5 1 -0.000015143 -0.000012465 -0.000027074 6 1 -0.000056398 0.000016742 0.000013504 7 6 0.000134509 0.000180481 0.000216699 8 1 0.000001577 0.000006800 -0.000009798 9 6 0.000115965 -0.000026381 -0.000093811 10 1 -0.000016936 0.000023697 0.000011889 11 1 0.000004546 -0.000015894 0.000012311 12 6 -0.000115468 -0.000041811 -0.000047971 13 1 -0.000027155 0.000000854 -0.000027029 14 6 -0.000083826 -0.000088477 -0.000068399 15 1 0.000033956 0.000030466 0.000033613 16 1 -0.000034006 -0.000023414 0.000015790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220637 RMS 0.000073349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000188187 RMS 0.000040822 Search for a local minimum. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -1.10D-05 DEPred=-1.16D-05 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 6.45D-02 DXNew= 2.3316D+00 1.9350D-01 Trust test= 9.48D-01 RLast= 6.45D-02 DXMaxT set to 1.39D+00 ITU= 1 1 1 1 0 1 1 1 -1 0 0 Eigenvalues --- 0.00094 0.00312 0.00645 0.01594 0.01619 Eigenvalues --- 0.02742 0.02909 0.03061 0.03108 0.03415 Eigenvalues --- 0.03469 0.03726 0.04041 0.06522 0.06545 Eigenvalues --- 0.07170 0.07514 0.07604 0.08565 0.09369 Eigenvalues --- 0.09986 0.10385 0.10462 0.11941 0.14154 Eigenvalues --- 0.15726 0.23905 0.24588 0.25244 0.25290 Eigenvalues --- 0.25345 0.25410 0.25517 0.26156 0.27243 Eigenvalues --- 0.27959 0.30312 0.34396 0.35019 0.37735 Eigenvalues --- 0.42965 0.70180 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-3.73189136D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93078 0.04759 0.01195 0.00968 Iteration 1 RMS(Cart)= 0.00197117 RMS(Int)= 0.00000511 Iteration 2 RMS(Cart)= 0.00000290 RMS(Int)= 0.00000448 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08762 -0.00002 0.00003 -0.00008 -0.00006 2.08756 R2 2.09202 -0.00001 0.00001 0.00004 0.00005 2.09207 R3 2.90028 -0.00008 -0.00010 -0.00005 -0.00015 2.90013 R4 2.90497 -0.00004 -0.00003 -0.00017 -0.00020 2.90477 R5 2.08781 0.00000 0.00000 -0.00025 -0.00025 2.08756 R6 2.09197 -0.00001 -0.00001 0.00012 0.00011 2.09207 R7 2.90447 0.00013 -0.00003 0.00042 0.00040 2.90487 R8 2.05709 0.00001 0.00000 -0.00015 -0.00015 2.05694 R9 2.83573 0.00014 -0.00001 0.00035 0.00034 2.83607 R10 2.52625 0.00019 0.00003 0.00030 0.00033 2.52658 R11 2.09852 0.00000 -0.00001 0.00001 0.00000 2.09852 R12 2.09373 0.00000 -0.00001 -0.00018 -0.00019 2.09354 R13 2.05689 0.00001 0.00003 -0.00003 0.00000 2.05689 R14 2.83603 0.00003 0.00005 0.00028 0.00033 2.83636 R15 2.09345 -0.00001 0.00001 0.00013 0.00014 2.09360 R16 2.09873 0.00000 0.00000 -0.00022 -0.00021 2.09852 A1 1.85601 0.00002 -0.00007 0.00009 0.00002 1.85603 A2 1.92527 -0.00007 -0.00003 -0.00037 -0.00041 1.92486 A3 1.92137 -0.00002 -0.00006 0.00021 0.00015 1.92152 A4 1.91281 -0.00001 -0.00009 0.00034 0.00024 1.91305 A5 1.91208 -0.00003 0.00006 -0.00049 -0.00043 1.91166 A6 1.93466 0.00010 0.00018 0.00022 0.00041 1.93506 A7 1.92420 0.00002 0.00009 0.00071 0.00079 1.92499 A8 1.91362 -0.00004 0.00007 -0.00099 -0.00093 1.91269 A9 1.93564 -0.00003 -0.00031 0.00002 -0.00027 1.93537 A10 1.85577 0.00000 0.00003 0.00012 0.00015 1.85593 A11 1.92097 0.00001 0.00005 0.00058 0.00063 1.92160 A12 1.91195 0.00004 0.00010 -0.00045 -0.00036 1.91159 A13 2.00560 0.00005 0.00011 0.00013 0.00023 2.00584 A14 2.12320 0.00004 0.00006 0.00017 0.00022 2.12342 A15 2.15424 -0.00009 -0.00017 -0.00026 -0.00042 2.15382 A16 1.96396 0.00002 -0.00026 -0.00003 -0.00028 1.96369 A17 1.91684 -0.00001 0.00009 -0.00010 -0.00001 1.91683 A18 1.91446 0.00000 0.00004 0.00008 0.00011 1.91458 A19 1.89580 -0.00004 -0.00002 -0.00040 -0.00042 1.89538 A20 1.92030 0.00002 0.00015 0.00029 0.00044 1.92074 A21 1.84885 0.00000 0.00002 0.00016 0.00018 1.84903 A22 2.12347 0.00001 -0.00002 -0.00011 -0.00014 2.12334 A23 2.15324 0.00003 0.00011 0.00044 0.00055 2.15380 A24 2.00634 -0.00004 -0.00008 -0.00032 -0.00041 2.00593 A25 1.96395 -0.00003 0.00012 -0.00011 0.00003 1.96398 A26 1.91479 0.00003 0.00009 -0.00054 -0.00045 1.91434 A27 1.91644 -0.00001 -0.00002 0.00033 0.00030 1.91674 A28 1.92158 -0.00003 -0.00012 -0.00082 -0.00095 1.92064 A29 1.89459 0.00005 -0.00007 0.00097 0.00090 1.89549 A30 1.84886 0.00000 -0.00002 0.00021 0.00019 1.84905 D1 -0.98383 0.00003 0.00021 0.00171 0.00192 -0.98192 D2 1.05354 0.00001 0.00034 0.00168 0.00201 1.05555 D3 -3.11597 0.00002 0.00030 0.00047 0.00077 -3.11520 D4 1.05397 0.00001 0.00005 0.00180 0.00185 1.05582 D5 3.09134 0.00000 0.00018 0.00177 0.00195 3.09329 D6 -1.07817 0.00000 0.00014 0.00056 0.00070 -1.07746 D7 -3.11655 0.00003 0.00018 0.00155 0.00174 -3.11481 D8 -1.07917 0.00002 0.00031 0.00152 0.00183 -1.07734 D9 1.03450 0.00002 0.00027 0.00032 0.00059 1.03509 D10 -2.90837 -0.00001 0.00126 0.00109 0.00235 -2.90603 D11 1.22912 0.00003 0.00125 0.00262 0.00387 1.23299 D12 -0.79605 0.00002 0.00123 0.00249 0.00372 -0.79233 D13 1.33970 -0.00001 0.00134 0.00115 0.00249 1.34219 D14 -0.80599 0.00003 0.00134 0.00268 0.00401 -0.80198 D15 -2.83116 0.00002 0.00132 0.00255 0.00387 -2.82730 D16 -0.77339 -0.00004 0.00130 0.00091 0.00220 -0.77119 D17 -2.91909 0.00000 0.00129 0.00244 0.00373 -2.91536 D18 1.33893 -0.00001 0.00127 0.00231 0.00358 1.34251 D19 -0.77067 0.00005 -0.00171 0.00038 -0.00133 -0.77200 D20 1.34349 0.00001 -0.00184 -0.00022 -0.00206 1.34142 D21 -2.91449 0.00001 -0.00174 -0.00004 -0.00178 -2.91627 D22 -2.90470 0.00003 -0.00164 -0.00093 -0.00257 -2.90726 D23 -0.79054 -0.00001 -0.00177 -0.00153 -0.00330 -0.79384 D24 1.23467 0.00000 -0.00168 -0.00134 -0.00302 1.23165 D25 1.34398 0.00000 -0.00176 -0.00114 -0.00291 1.34107 D26 -2.82505 -0.00004 -0.00189 -0.00175 -0.00364 -2.82868 D27 -0.79984 -0.00003 -0.00180 -0.00156 -0.00336 -0.80320 D28 -2.88067 -0.00002 0.00160 -0.00013 0.00147 -2.87920 D29 1.27637 0.00001 0.00167 0.00029 0.00196 1.27833 D30 -0.74013 0.00001 0.00158 0.00016 0.00174 -0.73839 D31 0.27883 -0.00004 0.00175 -0.00233 -0.00057 0.27825 D32 -1.84731 -0.00002 0.00182 -0.00190 -0.00009 -1.84740 D33 2.41937 -0.00001 0.00172 -0.00203 -0.00030 2.41906 D34 0.00797 -0.00001 -0.00005 0.00065 0.00060 0.00857 D35 3.13131 0.00000 0.00007 0.00139 0.00147 3.13277 D36 3.13049 0.00002 -0.00021 0.00298 0.00277 3.13326 D37 -0.02936 0.00003 -0.00009 0.00373 0.00365 -0.02572 D38 0.28204 -0.00002 -0.00152 -0.00293 -0.00445 0.27759 D39 2.42392 -0.00003 -0.00140 -0.00430 -0.00569 2.41823 D40 -1.84274 -0.00002 -0.00152 -0.00395 -0.00547 -1.84821 D41 -2.87669 -0.00001 -0.00140 -0.00223 -0.00363 -2.88032 D42 -0.73481 -0.00002 -0.00128 -0.00359 -0.00488 -0.73969 D43 1.28172 -0.00001 -0.00141 -0.00325 -0.00466 1.27706 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.009258 0.001800 NO RMS Displacement 0.001971 0.001200 NO Predicted change in Energy=-8.592611D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.307351 0.026100 0.426182 2 1 0 -0.259190 -0.853589 0.071900 3 1 0 0.372964 -0.068414 1.527261 4 6 0 1.719086 0.027498 -0.175688 5 1 0 2.239703 -0.916290 0.066307 6 1 0 1.651801 0.071760 -1.279832 7 6 0 1.742446 2.502181 0.331471 8 1 0 2.334780 3.409211 0.437474 9 6 0 2.532694 1.226321 0.337943 10 1 0 2.879525 1.029814 1.374419 11 1 0 3.449618 1.344370 -0.272515 12 6 0 0.410385 2.542432 0.223810 13 1 0 -0.135049 3.484348 0.229906 14 6 0 -0.443170 1.318062 0.065144 15 1 0 -1.354425 1.406996 0.688930 16 1 0 -0.797025 1.266705 -0.986204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104690 0.000000 3 H 1.107074 1.770366 0.000000 4 C 1.534680 2.179722 2.172850 0.000000 5 H 2.179815 2.499686 2.517537 1.104690 0.000000 6 H 2.172582 2.517009 3.087854 1.107077 1.770300 7 C 2.863467 3.916008 3.148548 2.526225 3.464610 8 H 3.944113 5.003378 4.138869 3.491565 4.342437 9 C 2.529914 3.491622 2.784825 1.537189 2.179543 10 H 2.919361 3.885267 2.740860 2.180387 2.430607 11 H 3.478484 4.324917 3.834182 2.176756 2.586364 12 C 2.526558 3.464732 2.918373 2.863073 3.915861 13 H 3.491951 4.342589 3.816193 3.943620 5.003182 14 C 1.537139 2.179441 2.173978 2.529606 3.491437 15 H 2.176559 2.586602 2.421468 3.478081 4.324705 16 H 2.180271 2.429917 3.077162 2.919484 3.885224 6 7 8 9 10 6 H 0.000000 7 C 2.917440 0.000000 8 H 3.814993 1.088485 0.000000 9 C 2.173977 1.500785 2.194103 0.000000 10 H 3.077373 2.132734 2.614602 1.110491 0.000000 11 H 2.422059 2.149363 2.451635 1.107855 1.770973 12 C 3.147422 1.337010 2.121380 2.499874 3.115857 13 H 4.137378 2.121309 2.479674 3.496743 4.052444 14 C 2.784085 2.499997 3.496933 2.989750 3.582958 15 H 3.833572 3.304212 4.205036 3.907113 4.305635 16 H 2.740594 3.116341 4.052825 3.583577 4.375577 11 12 13 14 15 11 H 0.000000 12 C 3.304335 0.000000 13 H 4.204970 1.088459 0.000000 14 C 3.907493 1.500937 2.194284 0.000000 15 H 4.899707 2.149444 2.452137 1.107883 0.000000 16 H 4.306897 2.132944 2.614398 1.110488 1.771003 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703370 -1.192692 0.311909 2 1 0 -1.253650 -2.105287 0.020876 3 1 0 -0.618948 -1.218446 1.415459 4 6 0 0.698714 -1.195021 -0.312111 5 1 0 1.245662 -2.109931 -0.022066 6 1 0 0.613794 -1.219639 -1.415652 7 6 0 0.669617 1.305817 0.043943 8 1 0 1.241286 2.231181 0.085106 9 6 0 1.490609 0.051489 0.114579 10 1 0 1.857639 -0.073416 1.155193 11 1 0 2.395122 0.153504 -0.516920 12 6 0 -0.664496 1.308370 -0.044004 13 1 0 -1.232478 2.235937 -0.085925 14 6 0 -1.490368 0.057044 -0.114225 15 1 0 -2.394039 0.162516 0.517960 16 1 0 -1.858627 -0.066456 -1.154569 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7109621 4.5412723 2.5446449 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4405860063 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\Product optimised attempt 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000071 -0.000104 0.001138 Ang= -0.13 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) = -0.618500030149E-02 A.U. after 9 cycles NFock= 8 Conv=0.48D-08 -V/T= 0.9997 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 0.000091140 0.000045906 0.000044880 2 1 0.000007929 -0.000013251 -0.000011794 3 1 0.000010555 -0.000014914 -0.000010592 4 6 -0.000039941 0.000024208 -0.000046962 5 1 -0.000010995 -0.000004967 0.000026606 6 1 0.000010645 -0.000012514 -0.000005894 7 6 -0.000075909 0.000014056 -0.000029488 8 1 0.000000399 0.000011335 0.000006474 9 6 -0.000020165 -0.000056152 0.000040311 10 1 0.000009838 -0.000011033 0.000000541 11 1 -0.000000219 0.000008764 -0.000004497 12 6 0.000042028 -0.000081088 -0.000011306 13 1 -0.000021213 0.000005904 0.000010595 14 6 -0.000003429 0.000045007 -0.000003874 15 1 0.000001282 0.000027244 -0.000006384 16 1 -0.000001943 0.000011494 0.000001384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091140 RMS 0.000030048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084261 RMS 0.000017389 Search for a local minimum. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -7.49D-07 DEPred=-8.59D-07 R= 8.72D-01 Trust test= 8.72D-01 RLast= 1.94D-02 DXMaxT set to 1.39D+00 ITU= 0 1 1 1 1 0 1 1 1 -1 0 0 Eigenvalues --- 0.00101 0.00309 0.00708 0.01595 0.01607 Eigenvalues --- 0.02763 0.02868 0.03075 0.03149 0.03399 Eigenvalues --- 0.03470 0.03602 0.04210 0.06452 0.06535 Eigenvalues --- 0.07194 0.07519 0.07602 0.08599 0.09327 Eigenvalues --- 0.10042 0.10368 0.10450 0.11963 0.13386 Eigenvalues --- 0.15743 0.23780 0.24735 0.25287 0.25339 Eigenvalues --- 0.25407 0.25422 0.25736 0.26084 0.27245 Eigenvalues --- 0.27969 0.30243 0.34690 0.35001 0.37586 Eigenvalues --- 0.43200 0.71355 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-6.36674075D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.87521 0.12551 -0.00340 -0.00286 0.00555 Iteration 1 RMS(Cart)= 0.00079221 RMS(Int)= 0.00000182 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08756 0.00001 0.00002 0.00013 0.00015 2.08772 R2 2.09207 -0.00001 -0.00001 -0.00002 -0.00004 2.09203 R3 2.90013 -0.00006 0.00002 -0.00037 -0.00035 2.89978 R4 2.90477 0.00003 0.00004 -0.00008 -0.00004 2.90473 R5 2.08756 0.00000 0.00004 0.00009 0.00013 2.08769 R6 2.09207 0.00000 -0.00002 -0.00004 -0.00006 2.09201 R7 2.90487 -0.00003 -0.00004 0.00001 -0.00003 2.90483 R8 2.05694 0.00001 0.00002 0.00005 0.00007 2.05700 R9 2.83607 0.00003 -0.00003 0.00029 0.00026 2.83633 R10 2.52658 -0.00006 -0.00006 0.00003 -0.00003 2.52655 R11 2.09852 0.00001 0.00000 -0.00001 0.00000 2.09852 R12 2.09354 0.00000 0.00002 0.00003 0.00005 2.09360 R13 2.05689 0.00002 0.00002 0.00014 0.00016 2.05705 R14 2.83636 -0.00008 -0.00009 -0.00027 -0.00035 2.83601 R15 2.09360 0.00000 0.00000 0.00004 0.00004 2.09363 R16 2.09852 0.00000 0.00003 -0.00001 0.00001 2.09853 A1 1.85603 0.00000 -0.00003 -0.00016 -0.00019 1.85584 A2 1.92486 -0.00002 -0.00001 -0.00040 -0.00041 1.92446 A3 1.92152 0.00000 -0.00004 -0.00011 -0.00015 1.92137 A4 1.91305 -0.00001 0.00000 0.00014 0.00014 1.91320 A5 1.91166 0.00001 0.00008 0.00028 0.00036 1.91201 A6 1.93506 0.00002 -0.00002 0.00025 0.00024 1.93530 A7 1.92499 0.00000 -0.00014 -0.00020 -0.00034 1.92465 A8 1.91269 0.00002 0.00015 0.00021 0.00037 1.91305 A9 1.93537 -0.00003 0.00001 -0.00037 -0.00035 1.93502 A10 1.85593 0.00000 -0.00001 0.00004 0.00004 1.85596 A11 1.92160 0.00001 -0.00007 -0.00008 -0.00015 1.92145 A12 1.91159 0.00002 0.00006 0.00042 0.00047 1.91207 A13 2.00584 0.00000 0.00000 0.00005 0.00004 2.00588 A14 2.12342 -0.00001 -0.00002 0.00002 0.00000 2.12342 A15 2.15382 0.00000 0.00002 -0.00007 -0.00005 2.15377 A16 1.96369 -0.00001 -0.00001 0.00028 0.00027 1.96396 A17 1.91683 0.00000 0.00001 -0.00002 -0.00001 1.91682 A18 1.91458 0.00000 0.00001 -0.00002 -0.00001 1.91456 A19 1.89538 0.00001 0.00008 -0.00007 0.00000 1.89538 A20 1.92074 0.00000 -0.00004 -0.00018 -0.00023 1.92051 A21 1.84903 0.00000 -0.00003 -0.00001 -0.00005 1.84899 A22 2.12334 0.00001 0.00003 0.00013 0.00016 2.12350 A23 2.15380 0.00001 -0.00005 0.00003 -0.00002 2.15378 A24 2.00593 -0.00002 0.00002 -0.00015 -0.00013 2.00580 A25 1.96398 -0.00002 0.00010 -0.00050 -0.00039 1.96359 A26 1.91434 0.00003 0.00001 0.00043 0.00044 1.91478 A27 1.91674 0.00001 -0.00002 0.00015 0.00013 1.91687 A28 1.92064 -0.00002 0.00004 -0.00029 -0.00025 1.92039 A29 1.89549 0.00000 -0.00009 0.00036 0.00027 1.89575 A30 1.84905 -0.00001 -0.00005 -0.00014 -0.00019 1.84886 D1 -0.98192 0.00000 -0.00041 -0.00024 -0.00066 -0.98257 D2 1.05555 0.00000 -0.00041 -0.00018 -0.00060 1.05496 D3 -3.11520 0.00001 -0.00023 0.00024 0.00001 -3.11519 D4 1.05582 -0.00002 -0.00045 -0.00059 -0.00104 1.05478 D5 3.09329 -0.00001 -0.00045 -0.00053 -0.00098 3.09231 D6 -1.07746 0.00000 -0.00027 -0.00011 -0.00037 -1.07784 D7 -3.11481 0.00000 -0.00035 0.00001 -0.00035 -3.11515 D8 -1.07734 0.00001 -0.00035 0.00007 -0.00029 -1.07762 D9 1.03509 0.00002 -0.00018 0.00049 0.00032 1.03541 D10 -2.90603 0.00000 0.00018 -0.00111 -0.00093 -2.90696 D11 1.23299 0.00001 0.00006 -0.00071 -0.00066 1.23233 D12 -0.79233 0.00000 0.00012 -0.00088 -0.00076 -0.79309 D13 1.34219 -0.00001 0.00019 -0.00101 -0.00082 1.34137 D14 -0.80198 0.00001 0.00006 -0.00061 -0.00055 -0.80253 D15 -2.82730 -0.00001 0.00013 -0.00078 -0.00065 -2.82795 D16 -0.77119 -0.00001 0.00014 -0.00153 -0.00139 -0.77258 D17 -2.91536 0.00000 0.00002 -0.00113 -0.00112 -2.91648 D18 1.34251 -0.00002 0.00008 -0.00130 -0.00122 1.34129 D19 -0.77200 -0.00001 -0.00014 0.00104 0.00091 -0.77110 D20 1.34142 0.00000 -0.00004 0.00113 0.00109 1.34251 D21 -2.91627 0.00000 -0.00007 0.00110 0.00102 -2.91525 D22 -2.90726 0.00001 0.00008 0.00160 0.00168 -2.90558 D23 -0.79384 0.00002 0.00018 0.00168 0.00186 -0.79198 D24 1.23165 0.00002 0.00014 0.00165 0.00179 1.23344 D25 1.34107 0.00000 0.00010 0.00135 0.00145 1.34252 D26 -2.82868 0.00001 0.00019 0.00143 0.00163 -2.82706 D27 -0.80320 0.00001 0.00016 0.00140 0.00156 -0.80164 D28 -2.87920 0.00000 0.00019 -0.00132 -0.00114 -2.88033 D29 1.27833 0.00000 0.00013 -0.00144 -0.00130 1.27703 D30 -0.73839 0.00000 0.00016 -0.00128 -0.00113 -0.73952 D31 0.27825 0.00001 0.00044 -0.00134 -0.00090 0.27735 D32 -1.84740 0.00001 0.00038 -0.00145 -0.00107 -1.84847 D33 2.41906 0.00001 0.00041 -0.00130 -0.00089 2.41817 D34 0.00857 0.00000 -0.00005 -0.00016 -0.00022 0.00835 D35 3.13277 0.00001 -0.00020 0.00038 0.00019 3.13296 D36 3.13326 -0.00001 -0.00032 -0.00015 -0.00047 3.13280 D37 -0.02572 0.00000 -0.00046 0.00040 -0.00006 -0.02578 D38 0.27759 -0.00001 0.00016 0.00093 0.00109 0.27869 D39 2.41823 0.00000 0.00027 0.00093 0.00121 2.41943 D40 -1.84821 -0.00001 0.00018 0.00081 0.00100 -1.84721 D41 -2.88032 0.00000 0.00003 0.00145 0.00148 -2.87885 D42 -0.73969 0.00001 0.00014 0.00145 0.00159 -0.73810 D43 1.27706 0.00000 0.00005 0.00133 0.00138 1.27844 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002656 0.001800 NO RMS Displacement 0.000792 0.001200 YES Predicted change in Energy=-1.336945D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.307577 0.026545 0.426356 2 1 0 -0.258962 -0.853362 0.072357 3 1 0 0.373212 -0.067830 1.527425 4 6 0 1.719022 0.027255 -0.175725 5 1 0 2.239399 -0.916453 0.067408 6 1 0 1.651923 0.070360 -1.279893 7 6 0 1.742260 2.502198 0.331819 8 1 0 2.334514 3.409223 0.438657 9 6 0 2.532635 1.226250 0.337445 10 1 0 2.880416 1.029648 1.373584 11 1 0 3.449050 1.344697 -0.273752 12 6 0 0.410214 2.542402 0.224181 13 1 0 -0.135529 3.484230 0.231312 14 6 0 -0.443096 1.318204 0.064648 15 1 0 -1.354900 1.407381 0.687632 16 1 0 -0.796239 1.266757 -0.986944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104771 0.000000 3 H 1.107054 1.770291 0.000000 4 C 1.534496 2.179323 2.172779 0.000000 5 H 2.179455 2.499163 2.516837 1.104759 0.000000 6 H 2.172664 2.516609 3.087917 1.107044 1.770352 7 C 2.862884 3.915609 3.147826 2.526555 3.464713 8 H 3.943493 5.002992 4.137877 3.491992 4.342620 9 C 2.529442 3.491142 2.784565 1.537172 2.179468 10 H 2.919410 3.885179 2.741203 2.180364 2.429878 11 H 3.478006 4.324420 3.834091 2.176754 2.586976 12 C 2.526053 3.464399 2.917726 2.863366 3.915887 13 H 3.491414 4.342258 3.815214 3.944073 5.003315 14 C 1.537116 2.179373 2.174205 2.529641 3.491344 15 H 2.176879 2.586620 2.422368 3.478380 4.324797 16 H 2.180356 2.430162 3.077464 2.919071 3.884992 6 7 8 9 10 6 H 0.000000 7 C 2.918837 0.000000 8 H 3.816720 1.088520 0.000000 9 C 2.174285 1.500922 2.194281 0.000000 10 H 3.077396 2.132856 2.614283 1.110490 0.000000 11 H 2.421966 2.149339 2.451935 1.107884 1.770964 12 C 3.148821 1.336992 2.121394 2.499951 3.116319 13 H 4.139231 2.121457 2.479865 3.496975 4.052861 14 C 2.784603 2.499801 3.496765 2.989624 3.583617 15 H 3.834027 3.304183 4.204894 3.907476 4.307100 16 H 2.740563 3.115995 4.052667 3.582882 4.375626 11 12 13 14 15 11 H 0.000000 12 C 3.304082 0.000000 13 H 4.204985 1.088543 0.000000 14 C 3.906920 1.500750 2.194093 0.000000 15 H 4.899604 2.149113 2.451203 1.107902 0.000000 16 H 4.305484 2.132984 2.614932 1.110496 1.770899 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698946 -1.194652 0.312318 2 1 0 -1.246016 -2.109429 0.021772 3 1 0 -0.614406 -1.219746 1.415854 4 6 0 0.702857 -1.192902 -0.311881 5 1 0 1.252787 -2.105688 -0.020519 6 1 0 0.618232 -1.219193 -1.415372 7 6 0 0.664876 1.308170 0.044036 8 1 0 1.233232 2.235586 0.085839 9 6 0 1.490376 0.056607 0.114078 10 1 0 1.858799 -0.066889 1.154366 11 1 0 2.393990 0.162000 -0.518205 12 6 0 -0.669221 1.305986 -0.043872 13 1 0 -1.240742 2.231515 -0.084933 14 6 0 -1.490477 0.051884 -0.114710 15 1 0 -2.395073 0.154496 0.516658 16 1 0 -1.857600 -0.073204 -1.155274 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7110815 4.5416456 2.5448278 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4421575636 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\Product optimised attempt 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000082 -0.000011 -0.001749 Ang= 0.20 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) = -0.618501505369E-02 A.U. after 8 cycles NFock= 7 Conv=0.92D-08 -V/T= 0.9997 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 -0.000094816 -0.000079914 -0.000000147 2 1 -0.000010060 -0.000001656 0.000007788 3 1 0.000005061 0.000018240 -0.000004229 4 6 0.000052461 0.000031674 0.000015544 5 1 0.000002207 0.000006400 -0.000005243 6 1 0.000010762 0.000014333 0.000002608 7 6 -0.000020693 -0.000040526 -0.000012785 8 1 -0.000003243 -0.000015899 -0.000000942 9 6 0.000010794 0.000045052 -0.000011430 10 1 -0.000000852 -0.000004327 -0.000002659 11 1 -0.000006008 0.000005087 0.000001463 12 6 0.000061612 0.000058606 -0.000006122 13 1 0.000022024 -0.000009067 -0.000004183 14 6 -0.000047449 -0.000012799 0.000016902 15 1 0.000005502 -0.000022159 0.000001415 16 1 0.000012699 0.000006955 0.000002021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094816 RMS 0.000027565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077589 RMS 0.000016734 Search for a local minimum. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 DE= -1.48D-08 DEPred=-1.34D-07 R= 1.10D-01 Trust test= 1.10D-01 RLast= 7.12D-03 DXMaxT set to 1.39D+00 ITU= 0 0 1 1 1 1 0 1 1 1 -1 0 0 Eigenvalues --- 0.00113 0.00302 0.00654 0.01576 0.01624 Eigenvalues --- 0.02810 0.03002 0.03054 0.03234 0.03430 Eigenvalues --- 0.03460 0.04118 0.04279 0.06434 0.06552 Eigenvalues --- 0.07170 0.07542 0.07614 0.08617 0.09563 Eigenvalues --- 0.10042 0.10375 0.10458 0.12164 0.15520 Eigenvalues --- 0.15763 0.24597 0.24710 0.25275 0.25335 Eigenvalues --- 0.25410 0.25419 0.25871 0.26947 0.27272 Eigenvalues --- 0.27979 0.31580 0.34846 0.36452 0.38008 Eigenvalues --- 0.43417 0.71470 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.98756860D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.50852 0.44391 0.04568 0.00245 -0.00055 Iteration 1 RMS(Cart)= 0.00046975 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08772 0.00000 -0.00007 0.00001 -0.00006 2.08765 R2 2.09203 -0.00001 0.00002 -0.00003 -0.00002 2.09201 R3 2.89978 0.00008 0.00017 0.00005 0.00022 2.90000 R4 2.90473 0.00001 0.00003 0.00006 0.00009 2.90481 R5 2.08769 -0.00001 -0.00005 0.00001 -0.00004 2.08765 R6 2.09201 0.00000 0.00003 -0.00001 0.00001 2.09202 R7 2.90483 0.00000 0.00000 -0.00001 -0.00001 2.90482 R8 2.05700 -0.00002 -0.00003 0.00000 -0.00003 2.05698 R9 2.83633 -0.00005 -0.00015 -0.00001 -0.00015 2.83618 R10 2.52655 -0.00004 0.00000 -0.00007 -0.00006 2.52649 R11 2.09852 0.00000 0.00000 -0.00001 -0.00001 2.09851 R12 2.09360 -0.00001 -0.00002 0.00000 -0.00002 2.09358 R13 2.05705 -0.00002 -0.00008 0.00002 -0.00006 2.05699 R14 2.83601 0.00006 0.00016 0.00000 0.00016 2.83617 R15 2.09363 -0.00001 -0.00003 -0.00002 -0.00004 2.09359 R16 2.09853 -0.00001 0.00000 -0.00003 -0.00003 2.09851 A1 1.85584 0.00000 0.00009 0.00006 0.00015 1.85599 A2 1.92446 0.00003 0.00022 -0.00002 0.00020 1.92465 A3 1.92137 0.00001 0.00006 0.00004 0.00011 1.92148 A4 1.91320 0.00000 -0.00009 -0.00010 -0.00019 1.91301 A5 1.91201 0.00000 -0.00016 0.00001 -0.00015 1.91186 A6 1.93530 -0.00004 -0.00012 0.00001 -0.00011 1.93519 A7 1.92465 -0.00001 0.00013 -0.00015 -0.00001 1.92463 A8 1.91305 0.00000 -0.00014 0.00008 -0.00005 1.91300 A9 1.93502 0.00003 0.00019 0.00002 0.00021 1.93523 A10 1.85596 0.00001 -0.00003 0.00006 0.00004 1.85600 A11 1.92145 -0.00001 0.00004 -0.00003 0.00001 1.92146 A12 1.91207 -0.00002 -0.00021 0.00001 -0.00021 1.91186 A13 2.00588 -0.00002 -0.00003 -0.00001 -0.00004 2.00584 A14 2.12342 -0.00001 -0.00001 0.00000 -0.00001 2.12341 A15 2.15377 0.00002 0.00004 0.00000 0.00005 2.15382 A16 1.96396 -0.00001 -0.00012 -0.00011 -0.00023 1.96373 A17 1.91682 0.00000 0.00001 0.00000 0.00001 1.91683 A18 1.91456 0.00001 0.00000 0.00005 0.00004 1.91461 A19 1.89538 0.00001 0.00002 0.00012 0.00013 1.89552 A20 1.92051 0.00000 0.00009 -0.00006 0.00003 1.92054 A21 1.84899 0.00000 0.00002 0.00001 0.00002 1.84901 A22 2.12350 -0.00002 -0.00007 -0.00002 -0.00010 2.12340 A23 2.15378 0.00001 -0.00002 0.00011 0.00010 2.15388 A24 2.00580 0.00001 0.00009 -0.00009 0.00000 2.00580 A25 1.96359 0.00000 0.00020 -0.00004 0.00016 1.96375 A26 1.91478 -0.00002 -0.00019 -0.00001 -0.00020 1.91458 A27 1.91687 0.00001 -0.00009 0.00008 0.00000 1.91687 A28 1.92039 0.00003 0.00017 -0.00004 0.00012 1.92051 A29 1.89575 -0.00002 -0.00018 -0.00004 -0.00022 1.89553 A30 1.84886 0.00001 0.00008 0.00006 0.00014 1.84900 D1 -0.98257 0.00000 0.00021 -0.00001 0.00019 -0.98238 D2 1.05496 0.00000 0.00017 0.00003 0.00020 1.05515 D3 -3.11519 -0.00001 -0.00006 0.00010 0.00004 -3.11515 D4 1.05478 0.00001 0.00039 -0.00001 0.00038 1.05516 D5 3.09231 0.00002 0.00035 0.00003 0.00038 3.09270 D6 -1.07784 0.00001 0.00012 0.00011 0.00023 -1.07761 D7 -3.11515 -0.00001 0.00006 -0.00006 0.00000 -3.11516 D8 -1.07762 0.00000 0.00002 -0.00002 0.00000 -1.07763 D9 1.03541 -0.00001 -0.00021 0.00006 -0.00016 1.03526 D10 -2.90696 0.00001 0.00039 0.00031 0.00070 -2.90625 D11 1.23233 -0.00001 0.00017 0.00040 0.00058 1.23291 D12 -0.79309 -0.00001 0.00023 0.00029 0.00052 -0.79257 D13 1.34137 0.00001 0.00033 0.00021 0.00055 1.34192 D14 -0.80253 -0.00001 0.00012 0.00030 0.00042 -0.80211 D15 -2.82795 -0.00001 0.00018 0.00019 0.00037 -2.82758 D16 -0.77258 0.00003 0.00063 0.00033 0.00095 -0.77162 D17 -2.91648 0.00001 0.00041 0.00041 0.00083 -2.91565 D18 1.34129 0.00001 0.00047 0.00030 0.00077 1.34206 D19 -0.77110 0.00000 -0.00038 -0.00022 -0.00060 -0.77170 D20 1.34251 0.00000 -0.00044 -0.00013 -0.00057 1.34194 D21 -2.91525 0.00000 -0.00042 -0.00009 -0.00051 -2.91577 D22 -2.90558 -0.00001 -0.00071 -0.00003 -0.00073 -2.90632 D23 -0.79198 -0.00001 -0.00076 0.00005 -0.00071 -0.79268 D24 1.23344 0.00000 -0.00074 0.00009 -0.00065 1.23280 D25 1.34252 0.00000 -0.00057 -0.00009 -0.00067 1.34186 D26 -2.82706 0.00000 -0.00063 -0.00001 -0.00064 -2.82769 D27 -0.80164 0.00001 -0.00061 0.00003 -0.00058 -0.80221 D28 -2.88033 0.00000 0.00050 0.00015 0.00065 -2.87969 D29 1.27703 0.00000 0.00056 0.00013 0.00069 1.27772 D30 -0.73952 0.00000 0.00048 0.00009 0.00057 -0.73895 D31 0.27735 0.00000 0.00048 0.00006 0.00054 0.27790 D32 -1.84847 0.00000 0.00054 0.00004 0.00058 -1.84789 D33 2.41817 0.00000 0.00046 0.00000 0.00046 2.41863 D34 0.00835 0.00000 0.00007 0.00005 0.00012 0.00847 D35 3.13296 0.00000 -0.00015 0.00019 0.00004 3.13300 D36 3.13280 0.00000 0.00008 0.00015 0.00023 3.13303 D37 -0.02578 0.00000 -0.00013 0.00029 0.00015 -0.02563 D38 0.27869 0.00000 -0.00037 -0.00047 -0.00084 0.27785 D39 2.41943 0.00000 -0.00035 -0.00054 -0.00089 2.41854 D40 -1.84721 0.00001 -0.00026 -0.00052 -0.00078 -1.84800 D41 -2.87885 0.00000 -0.00058 -0.00034 -0.00091 -2.87976 D42 -0.73810 -0.00001 -0.00056 -0.00041 -0.00097 -0.73906 D43 1.27844 0.00000 -0.00047 -0.00039 -0.00086 1.27758 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001691 0.001800 YES RMS Displacement 0.000470 0.001200 YES Predicted change in Energy=-7.017254D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1048 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1071 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5345 -DE/DX = 0.0001 ! ! R4 R(1,14) 1.5371 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1048 -DE/DX = 0.0 ! ! R6 R(4,6) 1.107 -DE/DX = 0.0 ! ! R7 R(4,9) 1.5372 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0885 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5009 -DE/DX = -0.0001 ! ! R10 R(7,12) 1.337 -DE/DX = 0.0 ! ! R11 R(9,10) 1.1105 -DE/DX = 0.0 ! ! R12 R(9,11) 1.1079 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0885 -DE/DX = 0.0 ! ! R14 R(12,14) 1.5007 -DE/DX = 0.0001 ! ! R15 R(14,15) 1.1079 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1105 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.3319 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.2632 -DE/DX = 0.0 ! ! A3 A(2,1,14) 110.0863 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.6181 -DE/DX = 0.0 ! ! A5 A(3,1,14) 109.5503 -DE/DX = 0.0 ! ! A6 A(4,1,14) 110.8845 -DE/DX = 0.0 ! ! A7 A(1,4,5) 110.2743 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.6098 -DE/DX = 0.0 ! ! A9 A(1,4,9) 110.8684 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.3388 -DE/DX = 0.0 ! ! A11 A(5,4,9) 110.0907 -DE/DX = 0.0 ! ! A12 A(6,4,9) 109.5533 -DE/DX = 0.0 ! ! A13 A(8,7,9) 114.9283 -DE/DX = 0.0 ! ! A14 A(8,7,12) 121.6631 -DE/DX = 0.0 ! ! A15 A(9,7,12) 123.402 -DE/DX = 0.0 ! ! A16 A(4,9,7) 112.5266 -DE/DX = 0.0 ! ! A17 A(4,9,10) 109.8257 -DE/DX = 0.0 ! ! A18 A(4,9,11) 109.6965 -DE/DX = 0.0 ! ! A19 A(7,9,10) 108.5975 -DE/DX = 0.0 ! ! A20 A(7,9,11) 110.0372 -DE/DX = 0.0 ! ! A21 A(10,9,11) 105.9392 -DE/DX = 0.0 ! ! A22 A(7,12,13) 121.6674 -DE/DX = 0.0 ! ! A23 A(7,12,14) 123.4023 -DE/DX = 0.0 ! ! A24 A(13,12,14) 114.9238 -DE/DX = 0.0 ! ! A25 A(1,14,12) 112.5053 -DE/DX = 0.0 ! ! A26 A(1,14,15) 109.7089 -DE/DX = 0.0 ! ! A27 A(1,14,16) 109.8285 -DE/DX = 0.0 ! ! A28 A(12,14,15) 110.0302 -DE/DX = 0.0 ! ! A29 A(12,14,16) 108.6187 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.9319 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -56.2973 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 60.4446 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) -178.4874 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 60.4347 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 177.1765 -DE/DX = 0.0 ! ! D6 D(3,1,4,9) -61.7555 -DE/DX = 0.0 ! ! D7 D(14,1,4,5) -178.4851 -DE/DX = 0.0 ! ! D8 D(14,1,4,6) -61.7433 -DE/DX = 0.0 ! ! D9 D(14,1,4,9) 59.3247 -DE/DX = 0.0 ! ! D10 D(2,1,14,12) -166.5563 -DE/DX = 0.0 ! ! D11 D(2,1,14,15) 70.6073 -DE/DX = 0.0 ! ! D12 D(2,1,14,16) -45.4407 -DE/DX = 0.0 ! ! D13 D(3,1,14,12) 76.8549 -DE/DX = 0.0 ! ! D14 D(3,1,14,15) -45.9815 -DE/DX = 0.0 ! ! D15 D(3,1,14,16) -162.0295 -DE/DX = 0.0 ! ! D16 D(4,1,14,12) -44.2653 -DE/DX = 0.0 ! ! D17 D(4,1,14,15) -167.1018 -DE/DX = 0.0 ! ! D18 D(4,1,14,16) 76.8503 -DE/DX = 0.0 ! ! D19 D(1,4,9,7) -44.1806 -DE/DX = 0.0 ! ! D20 D(1,4,9,10) 76.9202 -DE/DX = 0.0 ! ! D21 D(1,4,9,11) -167.0318 -DE/DX = 0.0 ! ! D22 D(5,4,9,7) -166.4777 -DE/DX = 0.0 ! ! D23 D(5,4,9,10) -45.3769 -DE/DX = 0.0 ! ! D24 D(5,4,9,11) 70.6711 -DE/DX = 0.0 ! ! D25 D(6,4,9,7) 76.9208 -DE/DX = 0.0 ! ! D26 D(6,4,9,10) -161.9783 -DE/DX = 0.0 ! ! D27 D(6,4,9,11) -45.9304 -DE/DX = 0.0 ! ! D28 D(8,7,9,4) -165.031 -DE/DX = 0.0 ! ! D29 D(8,7,9,10) 73.1683 -DE/DX = 0.0 ! ! D30 D(8,7,9,11) -42.3712 -DE/DX = 0.0 ! ! D31 D(12,7,9,4) 15.8911 -DE/DX = 0.0 ! ! D32 D(12,7,9,10) -105.9095 -DE/DX = 0.0 ! ! D33 D(12,7,9,11) 138.5509 -DE/DX = 0.0 ! ! D34 D(8,7,12,13) 0.4784 -DE/DX = 0.0 ! ! D35 D(8,7,12,14) 179.5054 -DE/DX = 0.0 ! ! D36 D(9,7,12,13) 179.496 -DE/DX = 0.0 ! ! D37 D(9,7,12,14) -1.477 -DE/DX = 0.0 ! ! D38 D(7,12,14,1) 15.9675 -DE/DX = 0.0 ! ! D39 D(7,12,14,15) 138.6234 -DE/DX = 0.0 ! ! D40 D(7,12,14,16) -105.8376 -DE/DX = 0.0 ! ! D41 D(13,12,14,1) -164.9457 -DE/DX = 0.0 ! ! D42 D(13,12,14,15) -42.2898 -DE/DX = 0.0 ! ! D43 D(13,12,14,16) 73.2492 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.307577 0.026545 0.426356 2 1 0 -0.258962 -0.853362 0.072357 3 1 0 0.373212 -0.067830 1.527425 4 6 0 1.719022 0.027255 -0.175725 5 1 0 2.239399 -0.916453 0.067408 6 1 0 1.651923 0.070360 -1.279893 7 6 0 1.742260 2.502198 0.331819 8 1 0 2.334514 3.409223 0.438657 9 6 0 2.532635 1.226250 0.337445 10 1 0 2.880416 1.029648 1.373584 11 1 0 3.449050 1.344697 -0.273752 12 6 0 0.410214 2.542402 0.224181 13 1 0 -0.135529 3.484230 0.231312 14 6 0 -0.443096 1.318204 0.064648 15 1 0 -1.354900 1.407381 0.687632 16 1 0 -0.796239 1.266757 -0.986944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104771 0.000000 3 H 1.107054 1.770291 0.000000 4 C 1.534496 2.179323 2.172779 0.000000 5 H 2.179455 2.499163 2.516837 1.104759 0.000000 6 H 2.172664 2.516609 3.087917 1.107044 1.770352 7 C 2.862884 3.915609 3.147826 2.526555 3.464713 8 H 3.943493 5.002992 4.137877 3.491992 4.342620 9 C 2.529442 3.491142 2.784565 1.537172 2.179468 10 H 2.919410 3.885179 2.741203 2.180364 2.429878 11 H 3.478006 4.324420 3.834091 2.176754 2.586976 12 C 2.526053 3.464399 2.917726 2.863366 3.915887 13 H 3.491414 4.342258 3.815214 3.944073 5.003315 14 C 1.537116 2.179373 2.174205 2.529641 3.491344 15 H 2.176879 2.586620 2.422368 3.478380 4.324797 16 H 2.180356 2.430162 3.077464 2.919071 3.884992 6 7 8 9 10 6 H 0.000000 7 C 2.918837 0.000000 8 H 3.816720 1.088520 0.000000 9 C 2.174285 1.500922 2.194281 0.000000 10 H 3.077396 2.132856 2.614283 1.110490 0.000000 11 H 2.421966 2.149339 2.451935 1.107884 1.770964 12 C 3.148821 1.336992 2.121394 2.499951 3.116319 13 H 4.139231 2.121457 2.479865 3.496975 4.052861 14 C 2.784603 2.499801 3.496765 2.989624 3.583617 15 H 3.834027 3.304183 4.204894 3.907476 4.307100 16 H 2.740563 3.115995 4.052667 3.582882 4.375626 11 12 13 14 15 11 H 0.000000 12 C 3.304082 0.000000 13 H 4.204985 1.088543 0.000000 14 C 3.906920 1.500750 2.194093 0.000000 15 H 4.899604 2.149113 2.451203 1.107902 0.000000 16 H 4.305484 2.132984 2.614932 1.110496 1.770899 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698946 -1.194652 0.312318 2 1 0 -1.246016 -2.109429 0.021772 3 1 0 -0.614406 -1.219746 1.415854 4 6 0 0.702857 -1.192902 -0.311881 5 1 0 1.252787 -2.105688 -0.020519 6 1 0 0.618232 -1.219193 -1.415372 7 6 0 0.664876 1.308170 0.044036 8 1 0 1.233232 2.235586 0.085839 9 6 0 1.490376 0.056607 0.114078 10 1 0 1.858799 -0.066889 1.154366 11 1 0 2.393990 0.162000 -0.518205 12 6 0 -0.669221 1.305986 -0.043872 13 1 0 -1.240742 2.231515 -0.084933 14 6 0 -1.490477 0.051884 -0.114710 15 1 0 -2.395073 0.154496 0.516658 16 1 0 -1.857600 -0.073204 -1.155274 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7110815 4.5416456 2.5448278 ********************************************************************** 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 -- -1.07420 -0.94992 -0.94373 -0.78955 -0.76555 Alpha occ. eigenvalues -- -0.64368 -0.61394 -0.55264 -0.52876 -0.50812 Alpha occ. eigenvalues -- -0.48657 -0.47826 -0.47266 -0.41844 -0.41193 Alpha occ. eigenvalues -- -0.40129 -0.34559 Alpha virt. eigenvalues -- 0.05574 0.15171 0.15378 0.16947 0.17365 Alpha virt. eigenvalues -- 0.18258 0.20904 0.21339 0.21869 0.22411 Alpha virt. eigenvalues -- 0.22837 0.23395 0.23762 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24413 0.24682 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07420 -0.94992 -0.94373 -0.78955 -0.76555 1 1 C 1S 0.37264 -0.22540 -0.36398 -0.20715 -0.36614 2 1PX 0.04589 0.15063 -0.06367 -0.15577 0.16480 3 1PY 0.07611 -0.07411 0.06392 0.15959 0.05128 4 1PZ -0.04226 0.00832 0.02671 -0.00508 -0.11794 5 2 H 1S 0.13764 -0.11101 -0.18080 -0.12506 -0.22120 6 3 H 1S 0.15406 -0.08902 -0.15323 -0.10286 -0.22757 7 4 C 1S 0.37253 0.22743 -0.36287 -0.20687 0.36629 8 1PX -0.04618 0.15000 0.06426 0.15542 0.16485 9 1PY 0.07597 0.07427 0.06441 0.16005 -0.05100 10 1PZ 0.04220 0.00842 -0.02666 0.00482 -0.11793 11 5 H 1S 0.13759 0.11199 -0.18021 -0.12489 0.22130 12 6 H 1S 0.15402 0.08987 -0.15283 -0.10267 0.22765 13 7 C 1S 0.33864 0.20398 0.45424 -0.18057 -0.25636 14 1PX -0.06316 0.16409 -0.13785 0.22786 -0.18878 15 1PY -0.09570 -0.08109 0.05734 -0.17434 -0.01244 16 1PZ -0.00421 0.00983 -0.00666 0.01874 -0.04219 17 8 H 1S 0.10633 0.10289 0.19832 -0.09735 -0.18337 18 9 C 1S 0.35165 0.47041 0.01568 0.37329 -0.06248 19 1PX -0.09824 0.01251 -0.01819 0.14530 -0.01385 20 1PY -0.01039 0.00164 0.18623 0.02914 -0.26159 21 1PZ -0.01700 -0.01385 0.01426 0.02708 -0.08790 22 10 H 1S 0.13929 0.20676 -0.00091 0.20595 -0.06226 23 11 H 1S 0.12823 0.22266 0.00469 0.22804 -0.01984 24 12 C 1S 0.33875 -0.20615 0.45318 -0.18036 0.25653 25 1PX 0.06339 0.16319 0.13851 -0.22742 -0.18864 26 1PY -0.09555 0.08137 0.05821 -0.17507 0.01205 27 1PZ 0.00418 0.00984 0.00672 -0.01894 -0.04219 28 13 H 1S 0.10637 -0.10384 0.19777 -0.09720 0.18349 29 14 C 1S 0.35184 -0.47037 0.01328 0.37328 0.06219 30 1PX 0.09830 0.01245 0.01767 -0.14538 -0.01461 31 1PY -0.01004 -0.00259 0.18629 0.02884 0.26152 32 1PZ 0.01710 -0.01384 -0.01433 -0.02729 -0.08791 33 15 H 1S 0.12830 -0.22265 0.00356 0.22803 0.01972 34 16 H 1S 0.13936 -0.20665 -0.00200 0.20597 0.06208 6 7 8 9 10 O O O O O Eigenvalues -- -0.64368 -0.61394 -0.55264 -0.52876 -0.50812 1 1 C 1S 0.13326 0.01383 0.12672 0.00838 0.04559 2 1PX 0.06082 -0.12852 -0.14894 -0.20608 0.30943 3 1PY -0.05444 -0.26631 -0.16466 0.14199 0.02872 4 1PZ 0.29161 0.03646 -0.23863 0.26231 0.05525 5 2 H 1S 0.02313 0.19011 0.25638 -0.05779 -0.11943 6 3 H 1S 0.25374 0.03061 -0.11151 0.17190 0.07818 7 4 C 1S -0.13324 0.01383 -0.12671 0.00873 0.04564 8 1PX 0.06072 0.12933 -0.14912 0.20587 -0.30966 9 1PY 0.05498 -0.26591 0.16421 0.14189 0.02780 10 1PZ 0.29145 -0.03613 -0.23934 -0.26215 -0.05558 11 5 H 1S -0.02317 0.19010 -0.25651 -0.05716 -0.11958 12 6 H 1S -0.25367 0.03054 0.11190 0.17184 0.07845 13 7 C 1S -0.25455 0.01577 -0.14198 -0.00044 0.00385 14 1PX -0.17392 0.18320 -0.06962 -0.06669 0.46470 15 1PY -0.10037 0.36204 -0.11019 0.01723 -0.04126 16 1PZ 0.06524 0.01117 -0.15689 -0.08673 0.01313 17 8 H 1S -0.23659 0.27343 -0.17101 -0.01740 0.16173 18 9 C 1S 0.16406 0.00406 0.11728 -0.00872 -0.02498 19 1PX 0.11800 0.31383 0.20619 0.04339 -0.11152 20 1PY -0.16393 0.00031 0.06516 -0.06024 0.30154 21 1PZ 0.19066 0.01233 -0.25376 -0.44332 -0.10583 22 10 H 1S 0.22953 0.08190 -0.06712 -0.28329 -0.13603 23 11 H 1S 0.05864 0.16953 0.28194 0.20065 -0.01251 24 12 C 1S 0.25450 0.01574 0.14200 -0.00092 0.00378 25 1PX -0.17436 -0.18441 -0.06971 0.06685 -0.46453 26 1PY 0.09961 0.36148 0.11041 0.01696 -0.04274 27 1PZ 0.06536 -0.01085 -0.15658 0.08731 -0.01308 28 13 H 1S 0.23653 0.27344 0.17110 -0.01802 0.16172 29 14 C 1S -0.16409 0.00408 -0.11731 -0.00840 -0.02501 30 1PX 0.11747 -0.31400 0.20619 -0.04388 0.11031 31 1PY 0.16446 -0.00070 -0.06472 -0.06023 0.30188 32 1PZ 0.19099 -0.01218 -0.25250 0.44396 0.10599 33 15 H 1S -0.05865 0.16982 -0.28127 0.20122 -0.01241 34 16 H 1S -0.22976 0.08168 0.06653 -0.28348 -0.13612 11 12 13 14 15 O O O O O Eigenvalues -- -0.48657 -0.47826 -0.47266 -0.41844 -0.41193 1 1 C 1S 0.06607 -0.01053 0.04035 0.03222 0.00498 2 1PX 0.09489 -0.15616 -0.00853 0.27633 -0.36243 3 1PY 0.39095 0.03130 0.28874 -0.04152 0.00551 4 1PZ -0.08636 -0.31732 -0.03373 -0.38999 -0.24464 5 2 H 1S -0.23225 0.09850 -0.15594 0.01630 0.20819 6 3 H 1S -0.02963 -0.24708 -0.00986 -0.29078 -0.23050 7 4 C 1S 0.06611 0.01029 -0.04027 0.03220 0.00501 8 1PX -0.09643 -0.15548 -0.00742 -0.27623 0.36244 9 1PY 0.39111 -0.03302 -0.28842 -0.04253 0.00676 10 1PZ 0.08531 -0.31735 -0.03354 0.39002 0.24469 11 5 H 1S -0.23272 -0.09780 0.15580 0.01663 0.20832 12 6 H 1S -0.02907 0.24700 0.00993 -0.29076 -0.23056 13 7 C 1S -0.07105 -0.03473 -0.04216 -0.00509 0.02506 14 1PX 0.04315 -0.03536 -0.00547 -0.11830 0.23181 15 1PY 0.33640 -0.07392 0.28185 0.00745 -0.03060 16 1PZ 0.00900 0.26867 0.01320 -0.06569 -0.00296 17 8 H 1S 0.19555 -0.07658 0.16604 -0.05352 0.10141 18 9 C 1S 0.01587 0.01625 -0.09657 0.01729 0.03030 19 1PX -0.04383 0.01629 0.45951 0.16626 -0.29135 20 1PY -0.32310 0.09631 0.00679 0.00913 -0.07704 21 1PZ 0.03209 0.35534 0.04737 -0.24067 -0.11473 22 10 H 1S 0.04760 0.25474 0.09835 -0.14001 -0.15139 23 11 H 1S -0.05411 -0.12863 0.21930 0.23899 -0.13744 24 12 C 1S -0.07099 0.03495 0.04204 -0.00508 0.02501 25 1PX -0.04439 -0.03533 -0.00503 0.11826 -0.23165 26 1PY 0.33666 0.07260 -0.28141 0.00763 -0.03093 27 1PZ -0.00780 0.26873 0.01295 0.06579 0.00267 28 13 H 1S 0.19586 0.07594 -0.16560 -0.05363 0.10169 29 14 C 1S 0.01574 -0.01627 0.09655 0.01740 0.03022 30 1PX 0.04440 0.01648 0.45979 -0.16612 0.29131 31 1PY -0.32304 -0.09557 -0.00560 0.00843 -0.07640 32 1PZ -0.03113 0.35521 0.04736 0.24078 0.11464 33 15 H 1S -0.05348 0.12845 -0.21975 0.23891 -0.13758 34 16 H 1S 0.04710 -0.25472 -0.09810 -0.14024 -0.15107 16 17 18 19 20 O O V V V Eigenvalues -- -0.40129 -0.34559 0.05574 0.15171 0.15378 1 1 C 1S -0.01656 -0.00374 0.02061 0.11126 0.05649 2 1PX 0.00542 0.04041 -0.01811 -0.13097 0.54905 3 1PY -0.33772 -0.03794 0.03038 0.30780 -0.19200 4 1PZ -0.04200 0.04005 -0.01122 -0.08415 -0.09583 5 2 H 1S 0.24266 0.00113 0.00173 0.14624 0.07988 6 3 H 1S -0.03883 0.04042 -0.00442 0.00864 0.00169 7 4 C 1S 0.01653 0.00363 0.02051 0.11104 -0.05643 8 1PX 0.00464 0.04028 0.01790 0.13131 0.54839 9 1PY 0.33756 0.03785 0.03028 0.30868 0.19341 10 1PZ -0.04190 0.04004 0.01114 0.08357 -0.09606 11 5 H 1S -0.24238 -0.00100 0.00179 0.14609 -0.08018 12 6 H 1S 0.03845 -0.04047 -0.00444 0.00862 -0.00171 13 7 C 1S -0.00559 -0.00023 -0.00089 -0.09783 0.01350 14 1PX -0.02719 -0.03986 -0.04914 -0.10157 0.11300 15 1PY 0.33249 -0.00782 -0.00015 0.27034 -0.02639 16 1PZ 0.03195 0.62642 0.68992 -0.03722 -0.00035 17 8 H 1S 0.24163 -0.00380 -0.00201 -0.15888 -0.07855 18 9 C 1S -0.00207 0.00038 -0.00798 -0.01880 -0.11447 19 1PX 0.00766 0.01545 0.00957 0.01632 0.23319 20 1PY -0.38137 0.00600 0.01536 0.47189 0.17664 21 1PZ 0.03445 -0.21400 -0.01017 0.06425 0.06433 22 10 H 1S 0.06506 -0.18918 -0.11212 0.00750 -0.03389 23 11 H 1S -0.04343 0.13323 0.08202 -0.01092 -0.13888 24 12 C 1S 0.00564 0.00024 -0.00088 -0.09776 -0.01294 25 1PX -0.02616 -0.03995 0.04912 0.10088 0.11241 26 1PY -0.33278 0.00718 0.00054 0.27065 0.02556 27 1PZ 0.03165 0.62642 -0.68990 0.03748 -0.00052 28 13 H 1S -0.24168 0.00384 -0.00203 -0.15879 0.07900 29 14 C 1S 0.00209 -0.00037 -0.00801 -0.01862 0.11396 30 1PX 0.00655 0.01560 -0.00968 -0.01741 0.23299 31 1PY 0.38141 -0.00586 0.01536 0.47135 -0.17699 32 1PZ 0.03453 -0.21401 0.01011 -0.06432 0.06438 33 15 H 1S 0.04339 -0.13315 0.08195 -0.01054 0.13892 34 16 H 1S -0.06526 0.18923 -0.11220 0.00751 0.03357 21 22 23 24 25 V V V V V Eigenvalues -- 0.16947 0.17365 0.18258 0.20904 0.21339 1 1 C 1S -0.20461 0.12774 -0.19111 -0.10862 0.02819 2 1PX -0.07742 -0.12238 -0.18677 -0.21405 0.07797 3 1PY -0.25465 0.23836 -0.08610 -0.21095 0.07338 4 1PZ 0.23656 -0.10966 0.29533 -0.10256 0.15185 5 2 H 1S -0.03387 0.01088 0.09404 -0.23181 0.12311 6 3 H 1S -0.11197 0.03943 -0.18329 0.22317 -0.18724 7 4 C 1S 0.20390 0.12943 0.19092 0.10854 0.02819 8 1PX -0.07882 0.11966 -0.18722 -0.21478 -0.07822 9 1PY 0.25330 0.24015 0.08530 0.21028 0.07329 10 1PZ 0.23581 0.11153 0.29508 -0.10287 -0.15217 11 5 H 1S 0.03371 0.01108 -0.09416 0.23200 0.12342 12 6 H 1S 0.11184 0.04033 0.18318 -0.22326 -0.18751 13 7 C 1S -0.17084 0.16421 0.10526 -0.05474 0.03620 14 1PX -0.18049 0.12877 0.29053 0.17623 0.01774 15 1PY 0.22537 -0.28670 -0.15558 0.03107 -0.01969 16 1PZ -0.02097 -0.02409 0.00927 0.03862 0.08694 17 8 H 1S 0.05041 0.05808 -0.13527 -0.07784 -0.02213 18 9 C 1S -0.01068 -0.25484 -0.14168 -0.01942 -0.01426 19 1PX -0.04541 0.40713 0.26163 0.17403 0.15905 20 1PY 0.43491 -0.04236 -0.12456 0.05024 0.01468 21 1PZ 0.08125 0.14273 0.14914 -0.26750 -0.38575 22 10 H 1S -0.00822 -0.10265 -0.16305 0.22852 0.33448 23 11 H 1S 0.07366 -0.06449 0.00785 -0.28992 -0.34308 24 12 C 1S 0.16997 0.16477 -0.10558 0.05457 0.03598 25 1PX -0.17903 -0.12844 0.29027 0.17645 -0.01775 26 1PY -0.22440 -0.28798 0.15737 -0.03065 -0.01941 27 1PZ -0.02141 0.02383 0.00925 0.03862 -0.08698 28 13 H 1S -0.05073 0.05802 0.13490 0.07814 -0.02221 29 14 C 1S 0.01210 -0.25456 0.14225 0.01937 -0.01408 30 1PX -0.04191 -0.40694 0.26202 0.17458 -0.15932 31 1PY -0.43477 -0.04544 0.12570 -0.04971 0.01437 32 1PZ 0.08222 -0.14241 0.14964 -0.26741 0.38582 33 15 H 1S -0.07352 -0.06530 -0.00765 0.29010 -0.34323 34 16 H 1S 0.00884 -0.10234 0.16327 -0.22853 0.33463 26 27 28 29 30 V V V V V Eigenvalues -- 0.21869 0.22411 0.22837 0.23395 0.23762 1 1 C 1S -0.12859 -0.01873 0.05141 0.03234 -0.14528 2 1PX 0.14926 -0.07271 -0.01658 -0.13671 0.03973 3 1PY 0.21280 -0.23709 0.08443 -0.07625 0.14675 4 1PZ 0.18919 -0.25220 -0.02706 -0.23809 -0.06357 5 2 H 1S 0.37479 -0.27047 0.00181 -0.19465 0.19174 6 3 H 1S -0.12477 0.26810 -0.01021 0.19522 0.14798 7 4 C 1S -0.12877 0.01811 -0.05140 0.03215 0.14544 8 1PX -0.14963 -0.07413 -0.01635 0.13697 0.04012 9 1PY 0.21114 0.23747 -0.08445 -0.07539 -0.14677 10 1PZ -0.18810 -0.25319 -0.02701 0.23801 -0.06367 11 5 H 1S 0.37361 0.27202 -0.00175 -0.19435 -0.19179 12 6 H 1S -0.12332 -0.26855 0.01018 0.19522 -0.14823 13 7 C 1S -0.14906 0.04724 -0.43908 -0.23770 -0.07857 14 1PX -0.10261 0.01345 0.26853 -0.19598 0.32133 15 1PY -0.15995 -0.02618 -0.01129 -0.16142 0.32333 16 1PZ -0.02453 -0.02552 0.01022 0.01087 0.01684 17 8 H 1S 0.28713 -0.02331 0.21017 0.36684 -0.32525 18 9 C 1S -0.12619 -0.04631 0.28324 -0.06845 -0.03402 19 1PX -0.11450 -0.02597 0.01752 -0.02611 -0.19915 20 1PY -0.02104 -0.04440 0.01987 0.15808 0.03632 21 1PZ 0.08050 0.31946 0.08081 -0.14693 0.01525 22 10 H 1S 0.03841 -0.25085 -0.25767 0.18182 0.06329 23 11 H 1S 0.21470 0.23468 -0.16123 -0.03318 0.16073 24 12 C 1S -0.14890 -0.04772 0.43918 -0.23782 0.07808 25 1PX 0.10306 0.01369 0.26842 0.19647 0.32289 26 1PY -0.15988 0.02583 0.01206 -0.16061 -0.32243 27 1PZ 0.02446 -0.02534 0.01020 -0.01102 0.01664 28 13 H 1S 0.28715 0.02413 -0.21018 0.36678 0.32593 29 14 C 1S -0.12645 0.04585 -0.28321 -0.06851 0.03496 30 1PX 0.11464 -0.02566 0.01726 0.02559 -0.19962 31 1PY -0.02087 0.04424 -0.01988 0.15836 -0.03674 32 1PZ -0.08139 0.31868 0.08088 0.14723 0.01506 33 15 H 1S 0.21546 -0.23340 0.16102 -0.03321 -0.16170 34 16 H 1S 0.03765 0.25067 0.25760 0.18218 -0.06400 31 32 33 34 V V V V Eigenvalues -- 0.23942 0.24170 0.24413 0.24682 1 1 C 1S -0.00633 -0.38436 -0.36188 0.11649 2 1PX 0.05960 0.00698 0.12236 0.05393 3 1PY -0.01817 0.10880 0.09247 -0.10918 4 1PZ 0.08648 -0.07651 -0.25064 0.03922 5 2 H 1S 0.04491 0.29713 0.25495 -0.10323 6 3 H 1S -0.05736 0.31169 0.41686 -0.10863 7 4 C 1S -0.00655 0.38496 -0.36125 -0.11615 8 1PX -0.05967 0.00751 -0.12247 0.05370 9 1PY -0.01806 -0.10893 0.09218 0.10926 10 1PZ -0.08634 -0.07683 0.25044 0.03884 11 5 H 1S 0.04532 -0.29753 0.25445 0.10300 12 6 H 1S -0.05710 -0.31240 0.41635 0.10821 13 7 C 1S -0.14730 -0.06215 0.04976 -0.23639 14 1PX -0.14509 -0.09655 0.04303 0.23049 15 1PY -0.02991 -0.23177 0.03645 -0.20052 16 1PZ -0.02344 -0.01050 0.02340 0.01829 17 8 H 1S 0.18945 0.24443 -0.07358 0.18780 18 9 C 1S 0.37887 -0.10788 0.06976 -0.30935 19 1PX 0.18846 0.06566 0.03341 -0.17659 20 1PY 0.04377 0.05321 -0.08480 -0.02585 21 1PZ 0.09196 0.01180 -0.09192 -0.05240 22 10 H 1S -0.34402 0.04497 -0.00496 0.25729 23 11 H 1S -0.31000 0.03094 -0.10561 0.25770 24 12 C 1S -0.14777 0.06192 0.05007 0.23620 25 1PX 0.14419 -0.09716 -0.04293 0.22998 26 1PY -0.02857 0.23132 0.03687 0.20118 27 1PZ 0.02337 -0.01030 -0.02338 0.01853 28 13 H 1S 0.18870 -0.24412 -0.07405 -0.18753 29 14 C 1S 0.37876 0.10762 0.07035 0.30946 30 1PX -0.18785 0.06605 -0.03324 -0.17665 31 1PY 0.04325 -0.05279 -0.08494 0.02535 32 1PZ -0.09204 0.01168 0.09185 -0.05271 33 15 H 1S -0.30954 -0.03053 -0.10592 -0.25769 34 16 H 1S -0.34370 -0.04486 -0.00538 -0.25746 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08546 2 1PX -0.01496 1.00745 3 1PY -0.03552 0.03965 1.03979 4 1PZ 0.02754 0.02907 0.03526 1.11255 5 2 H 1S 0.51230 -0.41560 -0.68832 -0.25496 0.87798 6 3 H 1S 0.50642 0.07855 0.00743 0.84297 0.01560 7 4 C 1S 0.20063 0.40137 0.01713 -0.18188 -0.00978 8 1PX -0.40146 -0.60094 -0.00892 0.31595 0.00537 9 1PY 0.01608 0.00710 0.08802 -0.00213 -0.00662 10 1PZ 0.18190 0.31596 0.00295 -0.06746 -0.00637 11 5 H 1S -0.00979 -0.00535 -0.00663 0.00638 -0.00375 12 6 H 1S 0.00274 -0.00588 0.00614 0.00808 -0.00652 13 7 C 1S -0.02271 -0.00670 -0.01596 0.01130 0.00968 14 1PX 0.00737 -0.02207 0.01598 -0.00226 -0.00075 15 1PY 0.01468 0.01601 0.00100 -0.01017 -0.00546 16 1PZ -0.01533 0.01375 -0.01878 0.00685 0.00493 17 8 H 1S 0.00916 0.00194 0.00383 -0.00498 0.00893 18 9 C 1S -0.00372 -0.00560 -0.00609 -0.01209 0.03534 19 1PX 0.00566 0.01577 -0.00742 -0.00723 -0.03321 20 1PY 0.00298 0.01826 0.01374 0.00461 -0.05116 21 1PZ -0.00951 -0.00458 0.01158 0.00092 -0.01381 22 10 H 1S -0.00160 -0.00448 0.00536 -0.00144 0.00232 23 11 H 1S 0.03354 0.05797 -0.00125 -0.01729 -0.01137 24 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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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.86755 7 4 C 1S 0.00000 1.08548 8 1PX 0.00000 0.00000 1.00772 9 1PY 0.00000 0.00000 0.00000 1.03948 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.11260 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.87796 12 6 H 1S 0.00000 0.86756 13 7 C 1S 0.00000 0.00000 1.10976 14 1PX 0.00000 0.00000 0.00000 0.99946 15 1PY 0.00000 0.00000 0.00000 0.00000 1.02907 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.01835 17 8 H 1S 0.00000 0.86797 18 9 C 1S 0.00000 0.00000 1.08178 19 1PX 0.00000 0.00000 0.00000 1.05370 20 1PY 0.00000 0.00000 0.00000 0.00000 0.98992 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PZ 1.13077 22 10 H 1S 0.00000 0.86096 23 11 H 1S 0.00000 0.00000 0.86747 24 12 C 1S 0.00000 0.00000 0.00000 1.10973 25 1PX 0.00000 0.00000 0.00000 0.00000 0.99969 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PY 1.02887 27 1PZ 0.00000 1.01837 28 13 H 1S 0.00000 0.00000 0.86797 29 14 C 1S 0.00000 0.00000 0.00000 1.08175 30 1PX 0.00000 0.00000 0.00000 0.00000 1.05377 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 0.98994 32 1PZ 0.00000 1.13075 33 15 H 1S 0.00000 0.00000 0.86747 34 16 H 1S 0.00000 0.00000 0.00000 0.86093 Gross orbital populations: 1 1 1 C 1S 1.08546 2 1PX 1.00745 3 1PY 1.03979 4 1PZ 1.11255 5 2 H 1S 0.87798 6 3 H 1S 0.86755 7 4 C 1S 1.08548 8 1PX 1.00772 9 1PY 1.03948 10 1PZ 1.11260 11 5 H 1S 0.87796 12 6 H 1S 0.86756 13 7 C 1S 1.10976 14 1PX 0.99946 15 1PY 1.02907 16 1PZ 1.01835 17 8 H 1S 0.86797 18 9 C 1S 1.08178 19 1PX 1.05370 20 1PY 0.98992 21 1PZ 1.13077 22 10 H 1S 0.86096 23 11 H 1S 0.86747 24 12 C 1S 1.10973 25 1PX 0.99969 26 1PY 1.02887 27 1PZ 1.01837 28 13 H 1S 0.86797 29 14 C 1S 1.08175 30 1PX 1.05377 31 1PY 0.98994 32 1PZ 1.13075 33 15 H 1S 0.86747 34 16 H 1S 0.86093 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.245250 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.877981 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.867550 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.245275 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.877956 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867559 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.156631 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867972 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.256169 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.860955 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867471 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156657 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 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 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.867971 0.000000 0.000000 0.000000 14 C 0.000000 4.256203 0.000000 0.000000 15 H 0.000000 0.000000 0.867472 0.000000 16 H 0.000000 0.000000 0.000000 0.860928 Mulliken charges: 1 1 C -0.245250 2 H 0.122019 3 H 0.132450 4 C -0.245275 5 H 0.122044 6 H 0.132441 7 C -0.156631 8 H 0.132028 9 C -0.256169 10 H 0.139045 11 H 0.132529 12 C -0.156657 13 H 0.132029 14 C -0.256203 15 H 0.132528 16 H 0.139072 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009219 4 C 0.009210 7 C -0.024603 9 C 0.015405 12 C -0.024628 14 C 0.015397 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0006 Y= -0.3721 Z= 0.0001 Tot= 0.3721 N-N= 1.464421575636D+02 E-N=-2.509593293178D+02 KE=-2.116772939767D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074195 -1.102637 2 O -0.949915 -0.977649 3 O -0.943729 -0.961589 4 O -0.789549 -0.800002 5 O -0.765550 -0.783383 6 O -0.643681 -0.666768 7 O -0.613941 -0.609346 8 O -0.552638 -0.577848 9 O -0.528760 -0.535111 10 O -0.508125 -0.473782 11 O -0.486573 -0.479535 12 O -0.478262 -0.493941 13 O -0.472658 -0.473773 14 O -0.418437 -0.440391 15 O -0.411928 -0.427109 16 O -0.401288 -0.410097 17 O -0.345586 -0.370904 18 V 0.055738 -0.251856 19 V 0.151709 -0.185184 20 V 0.153775 -0.180229 21 V 0.169466 -0.180513 22 V 0.173654 -0.189193 23 V 0.182578 -0.194487 24 V 0.209035 -0.223871 25 V 0.213393 -0.229225 26 V 0.218687 -0.234949 27 V 0.224108 -0.217977 28 V 0.228366 -0.225524 29 V 0.233952 -0.211882 30 V 0.237616 -0.187448 31 V 0.239424 -0.235700 32 V 0.241699 -0.235130 33 V 0.244132 -0.229692 34 V 0.246816 -0.202496 Total kinetic energy from orbitals=-2.116772939767D+01 1|1| IMPERIAL COLLEGE-CHWS-265|FOpt|RPM6|ZDO|C6H10|JH6415|07-Feb-2018| 0||# opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine pop =full gfprint||Title Card Required||0,1|C,0.3075774457,0.0265452338,0. 4263559906|H,-0.2589622826,-0.8533620539,0.0723565013|H,0.3732118654,- 0.0678297746,1.5274253002|C,1.7190215014,0.027255044,-0.1757252586|H,2 .2393993351,-0.9164530821,0.0674083207|H,1.651923195,0.0703596328,-1.2 798928372|C,1.7422598129,2.5021975203,0.3318191998|H,2.3345142289,3.40 92233026,0.4386566495|C,2.5326349421,1.2262496819,0.3374447911|H,2.880 4157693,1.0296480458,1.37358372|H,3.4490500495,1.3446965556,-0.2737518 007|C,0.410213979,2.5424018252,0.2241812266|H,-0.1355287305,3.48423008 87,0.2313116111|C,-0.4430964853,1.3182041539,0.0646476718|H,-1.3548996 297,1.4073808644,0.6876324239|H,-0.7962388761,1.2667567615,-0.98694351 02||Version=EM64W-G09RevD.01|State=1-A|HF=-0.006185|RMSD=9.234e-009|RM SF=2.757e-005|Dipole=-0.0037098,-0.1460884,-0.0088998|PG=C01 [X(C6H10) ]||@ 0EVERYBODY IS IGNORANT, ONLY ON DIFFERENT SUBJECTS. 0 WILL ROGERS Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 16:57:54 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\Product optimised attempt 2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.3075774457,0.0265452338,0.4263559906 H,0,-0.2589622826,-0.8533620539,0.0723565013 H,0,0.3732118654,-0.0678297746,1.5274253002 C,0,1.7190215014,0.027255044,-0.1757252586 H,0,2.2393993351,-0.9164530821,0.0674083207 H,0,1.651923195,0.0703596328,-1.2798928372 C,0,1.7422598129,2.5021975203,0.3318191998 H,0,2.3345142289,3.4092233026,0.4386566495 C,0,2.5326349421,1.2262496819,0.3374447911 H,0,2.8804157693,1.0296480458,1.37358372 H,0,3.4490500495,1.3446965556,-0.2737518007 C,0,0.410213979,2.5424018252,0.2241812266 H,0,-0.1355287305,3.4842300887,0.2313116111 C,0,-0.4430964853,1.3182041539,0.0646476718 H,0,-1.3548996297,1.4073808644,0.6876324239 H,0,-0.7962388761,1.2667567615,-0.9869435102 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1048 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1071 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5345 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.5371 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.1048 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.107 calculate D2E/DX2 analytically ! ! R7 R(4,9) 1.5372 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0885 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5009 calculate D2E/DX2 analytically ! ! R10 R(7,12) 1.337 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.1105 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.1079 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0885 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.5007 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.1079 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1105 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 106.3319 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.2632 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 110.0863 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.6181 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 109.5503 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 110.8845 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 110.2743 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 109.6098 calculate D2E/DX2 analytically ! ! A9 A(1,4,9) 110.8684 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 106.3388 calculate D2E/DX2 analytically ! ! A11 A(5,4,9) 110.0907 calculate D2E/DX2 analytically ! ! A12 A(6,4,9) 109.5533 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 114.9283 calculate D2E/DX2 analytically ! ! A14 A(8,7,12) 121.6631 calculate D2E/DX2 analytically ! ! A15 A(9,7,12) 123.402 calculate D2E/DX2 analytically ! ! A16 A(4,9,7) 112.5266 calculate D2E/DX2 analytically ! ! A17 A(4,9,10) 109.8257 calculate D2E/DX2 analytically ! ! A18 A(4,9,11) 109.6965 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 108.5975 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 110.0372 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 105.9392 calculate D2E/DX2 analytically ! ! A22 A(7,12,13) 121.6674 calculate D2E/DX2 analytically ! ! A23 A(7,12,14) 123.4023 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 114.9238 calculate D2E/DX2 analytically ! ! A25 A(1,14,12) 112.5053 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 109.7089 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 109.8285 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 110.0302 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 108.6187 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 105.9319 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -56.2973 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 60.4446 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,9) -178.4874 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 60.4347 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) 177.1765 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,9) -61.7555 calculate D2E/DX2 analytically ! ! D7 D(14,1,4,5) -178.4851 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,6) -61.7433 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,9) 59.3247 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,12) -166.5563 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,15) 70.6073 calculate D2E/DX2 analytically ! ! D12 D(2,1,14,16) -45.4407 calculate D2E/DX2 analytically ! ! D13 D(3,1,14,12) 76.8549 calculate D2E/DX2 analytically ! ! D14 D(3,1,14,15) -45.9815 calculate D2E/DX2 analytically ! ! D15 D(3,1,14,16) -162.0295 calculate D2E/DX2 analytically ! ! D16 D(4,1,14,12) -44.2653 calculate D2E/DX2 analytically ! ! D17 D(4,1,14,15) -167.1018 calculate D2E/DX2 analytically ! ! D18 D(4,1,14,16) 76.8503 calculate D2E/DX2 analytically ! ! D19 D(1,4,9,7) -44.1806 calculate D2E/DX2 analytically ! ! D20 D(1,4,9,10) 76.9202 calculate D2E/DX2 analytically ! ! D21 D(1,4,9,11) -167.0318 calculate D2E/DX2 analytically ! ! D22 D(5,4,9,7) -166.4777 calculate D2E/DX2 analytically ! ! D23 D(5,4,9,10) -45.3769 calculate D2E/DX2 analytically ! ! D24 D(5,4,9,11) 70.6711 calculate D2E/DX2 analytically ! ! D25 D(6,4,9,7) 76.9208 calculate D2E/DX2 analytically ! ! D26 D(6,4,9,10) -161.9783 calculate D2E/DX2 analytically ! ! D27 D(6,4,9,11) -45.9304 calculate D2E/DX2 analytically ! ! D28 D(8,7,9,4) -165.031 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,10) 73.1683 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,11) -42.3712 calculate D2E/DX2 analytically ! ! D31 D(12,7,9,4) 15.8911 calculate D2E/DX2 analytically ! ! D32 D(12,7,9,10) -105.9095 calculate D2E/DX2 analytically ! ! D33 D(12,7,9,11) 138.5509 calculate D2E/DX2 analytically ! ! D34 D(8,7,12,13) 0.4784 calculate D2E/DX2 analytically ! ! D35 D(8,7,12,14) 179.5054 calculate D2E/DX2 analytically ! ! D36 D(9,7,12,13) 179.496 calculate D2E/DX2 analytically ! ! D37 D(9,7,12,14) -1.477 calculate D2E/DX2 analytically ! ! D38 D(7,12,14,1) 15.9675 calculate D2E/DX2 analytically ! ! D39 D(7,12,14,15) 138.6234 calculate D2E/DX2 analytically ! ! D40 D(7,12,14,16) -105.8376 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,1) -164.9457 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,15) -42.2898 calculate D2E/DX2 analytically ! ! D43 D(13,12,14,16) 73.2492 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.307577 0.026545 0.426356 2 1 0 -0.258962 -0.853362 0.072357 3 1 0 0.373212 -0.067830 1.527425 4 6 0 1.719022 0.027255 -0.175725 5 1 0 2.239399 -0.916453 0.067408 6 1 0 1.651923 0.070360 -1.279893 7 6 0 1.742260 2.502198 0.331819 8 1 0 2.334514 3.409223 0.438657 9 6 0 2.532635 1.226250 0.337445 10 1 0 2.880416 1.029648 1.373584 11 1 0 3.449050 1.344697 -0.273752 12 6 0 0.410214 2.542402 0.224181 13 1 0 -0.135529 3.484230 0.231312 14 6 0 -0.443096 1.318204 0.064648 15 1 0 -1.354900 1.407381 0.687632 16 1 0 -0.796239 1.266757 -0.986944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104771 0.000000 3 H 1.107054 1.770291 0.000000 4 C 1.534496 2.179323 2.172779 0.000000 5 H 2.179455 2.499163 2.516837 1.104759 0.000000 6 H 2.172664 2.516609 3.087917 1.107044 1.770352 7 C 2.862884 3.915609 3.147826 2.526555 3.464713 8 H 3.943493 5.002992 4.137877 3.491992 4.342620 9 C 2.529442 3.491142 2.784565 1.537172 2.179468 10 H 2.919410 3.885179 2.741203 2.180364 2.429878 11 H 3.478006 4.324420 3.834091 2.176754 2.586976 12 C 2.526053 3.464399 2.917726 2.863366 3.915887 13 H 3.491414 4.342258 3.815214 3.944073 5.003315 14 C 1.537116 2.179373 2.174205 2.529641 3.491344 15 H 2.176879 2.586620 2.422368 3.478380 4.324797 16 H 2.180356 2.430162 3.077464 2.919071 3.884992 6 7 8 9 10 6 H 0.000000 7 C 2.918837 0.000000 8 H 3.816720 1.088520 0.000000 9 C 2.174285 1.500922 2.194281 0.000000 10 H 3.077396 2.132856 2.614283 1.110490 0.000000 11 H 2.421966 2.149339 2.451935 1.107884 1.770964 12 C 3.148821 1.336992 2.121394 2.499951 3.116319 13 H 4.139231 2.121457 2.479865 3.496975 4.052861 14 C 2.784603 2.499801 3.496765 2.989624 3.583617 15 H 3.834027 3.304183 4.204894 3.907476 4.307100 16 H 2.740563 3.115995 4.052667 3.582882 4.375626 11 12 13 14 15 11 H 0.000000 12 C 3.304082 0.000000 13 H 4.204985 1.088543 0.000000 14 C 3.906920 1.500750 2.194093 0.000000 15 H 4.899604 2.149113 2.451203 1.107902 0.000000 16 H 4.305484 2.132984 2.614932 1.110496 1.770899 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698946 -1.194652 0.312318 2 1 0 -1.246016 -2.109429 0.021772 3 1 0 -0.614406 -1.219746 1.415854 4 6 0 0.702857 -1.192902 -0.311881 5 1 0 1.252787 -2.105688 -0.020519 6 1 0 0.618232 -1.219193 -1.415372 7 6 0 0.664876 1.308170 0.044036 8 1 0 1.233232 2.235586 0.085839 9 6 0 1.490376 0.056607 0.114078 10 1 0 1.858799 -0.066889 1.154366 11 1 0 2.393990 0.162000 -0.518205 12 6 0 -0.669221 1.305986 -0.043872 13 1 0 -1.240742 2.231515 -0.084933 14 6 0 -1.490477 0.051884 -0.114710 15 1 0 -2.395073 0.154496 0.516658 16 1 0 -1.857600 -0.073204 -1.155274 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7110815 4.5416456 2.5448278 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.320815590488 -2.257565376621 0.590194770940 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 -2.354628238225 -3.986243814413 0.041143398869 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 -1.161058468816 -2.304986010432 2.675575377492 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 1.328207216818 -2.254258110450 -0.589368829685 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 2.367423861766 -3.979173225905 -0.038775610089 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 1.168288901197 -2.303940515196 -2.674665658396 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 1.256434144325 2.472083521988 0.083216044520 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 2.330471660629 4.224644398534 0.162211898805 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 2.816402736473 0.106970959653 0.215575311538 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 3.512621357075 -0.126402654047 2.181436253653 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 23 - 23 4.523986118500 0.306134807285 -0.979265617788 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 C12 Shell 12 SP 6 bf 24 - 27 -1.264644544673 2.467954954158 -0.082906058351 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 H13 Shell 13 S 6 bf 28 - 28 -2.344662930515 4.216951416787 -0.160499716193 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 -2.816593376571 0.098046753469 -0.216769758054 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -4.526031184046 0.291954952493 0.976342342948 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 -3.510354592871 -0.138335568290 -2.183151554747 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4421575636 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\Product optimised attempt 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.618501505480E-02 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 0.9997 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=2.68D-01 Max=3.40D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.61D-02 Max=1.87D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.25D-03 Max=5.60D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.36D-04 Max=4.58D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.06D-04 Max=5.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.71D-05 Max=8.41D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.22D-06 Max=1.09D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=2.72D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=3.18D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.01D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 42.70 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 -- -1.07420 -0.94992 -0.94373 -0.78955 -0.76555 Alpha occ. eigenvalues -- -0.64368 -0.61394 -0.55264 -0.52876 -0.50812 Alpha occ. eigenvalues -- -0.48657 -0.47826 -0.47266 -0.41844 -0.41193 Alpha occ. eigenvalues -- -0.40129 -0.34559 Alpha virt. eigenvalues -- 0.05574 0.15171 0.15378 0.16947 0.17365 Alpha virt. eigenvalues -- 0.18258 0.20904 0.21339 0.21869 0.22411 Alpha virt. eigenvalues -- 0.22837 0.23395 0.23762 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24413 0.24682 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07420 -0.94992 -0.94373 -0.78955 -0.76555 1 1 C 1S 0.37264 -0.22540 -0.36398 -0.20715 -0.36614 2 1PX 0.04589 0.15063 -0.06367 -0.15577 0.16480 3 1PY 0.07611 -0.07411 0.06392 0.15959 0.05128 4 1PZ -0.04226 0.00832 0.02671 -0.00508 -0.11794 5 2 H 1S 0.13764 -0.11101 -0.18080 -0.12506 -0.22120 6 3 H 1S 0.15406 -0.08902 -0.15323 -0.10286 -0.22757 7 4 C 1S 0.37253 0.22743 -0.36287 -0.20687 0.36629 8 1PX -0.04618 0.15000 0.06426 0.15542 0.16485 9 1PY 0.07597 0.07427 0.06441 0.16005 -0.05100 10 1PZ 0.04220 0.00842 -0.02666 0.00482 -0.11793 11 5 H 1S 0.13759 0.11199 -0.18021 -0.12489 0.22130 12 6 H 1S 0.15402 0.08987 -0.15283 -0.10267 0.22765 13 7 C 1S 0.33864 0.20398 0.45424 -0.18057 -0.25636 14 1PX -0.06316 0.16409 -0.13785 0.22786 -0.18878 15 1PY -0.09570 -0.08109 0.05734 -0.17434 -0.01244 16 1PZ -0.00421 0.00983 -0.00666 0.01874 -0.04219 17 8 H 1S 0.10633 0.10289 0.19832 -0.09735 -0.18337 18 9 C 1S 0.35165 0.47041 0.01568 0.37329 -0.06248 19 1PX -0.09824 0.01251 -0.01819 0.14530 -0.01385 20 1PY -0.01039 0.00164 0.18623 0.02914 -0.26159 21 1PZ -0.01700 -0.01385 0.01426 0.02708 -0.08790 22 10 H 1S 0.13929 0.20676 -0.00091 0.20595 -0.06226 23 11 H 1S 0.12823 0.22266 0.00469 0.22804 -0.01984 24 12 C 1S 0.33875 -0.20615 0.45318 -0.18036 0.25653 25 1PX 0.06339 0.16319 0.13851 -0.22742 -0.18864 26 1PY -0.09555 0.08137 0.05821 -0.17507 0.01205 27 1PZ 0.00418 0.00984 0.00672 -0.01894 -0.04219 28 13 H 1S 0.10637 -0.10384 0.19777 -0.09720 0.18349 29 14 C 1S 0.35184 -0.47037 0.01328 0.37328 0.06219 30 1PX 0.09830 0.01245 0.01767 -0.14538 -0.01461 31 1PY -0.01004 -0.00259 0.18629 0.02884 0.26152 32 1PZ 0.01710 -0.01384 -0.01433 -0.02729 -0.08791 33 15 H 1S 0.12830 -0.22265 0.00356 0.22803 0.01972 34 16 H 1S 0.13936 -0.20665 -0.00200 0.20597 0.06208 6 7 8 9 10 O O O O O Eigenvalues -- -0.64368 -0.61394 -0.55264 -0.52876 -0.50812 1 1 C 1S 0.13326 0.01383 0.12672 0.00838 0.04559 2 1PX 0.06082 -0.12852 -0.14894 -0.20608 0.30943 3 1PY -0.05444 -0.26631 -0.16466 0.14199 0.02872 4 1PZ 0.29161 0.03646 -0.23863 0.26231 0.05525 5 2 H 1S 0.02313 0.19011 0.25638 -0.05779 -0.11943 6 3 H 1S 0.25374 0.03061 -0.11151 0.17190 0.07818 7 4 C 1S -0.13324 0.01383 -0.12671 0.00873 0.04564 8 1PX 0.06072 0.12933 -0.14912 0.20587 -0.30966 9 1PY 0.05498 -0.26591 0.16421 0.14189 0.02780 10 1PZ 0.29145 -0.03613 -0.23934 -0.26215 -0.05558 11 5 H 1S -0.02317 0.19010 -0.25651 -0.05716 -0.11958 12 6 H 1S -0.25367 0.03054 0.11190 0.17184 0.07845 13 7 C 1S -0.25455 0.01577 -0.14198 -0.00044 0.00385 14 1PX -0.17392 0.18320 -0.06962 -0.06669 0.46470 15 1PY -0.10037 0.36204 -0.11019 0.01723 -0.04126 16 1PZ 0.06524 0.01117 -0.15689 -0.08673 0.01313 17 8 H 1S -0.23659 0.27343 -0.17101 -0.01740 0.16173 18 9 C 1S 0.16406 0.00406 0.11728 -0.00872 -0.02498 19 1PX 0.11800 0.31383 0.20619 0.04339 -0.11152 20 1PY -0.16393 0.00031 0.06516 -0.06024 0.30154 21 1PZ 0.19066 0.01233 -0.25376 -0.44332 -0.10583 22 10 H 1S 0.22953 0.08190 -0.06712 -0.28329 -0.13603 23 11 H 1S 0.05864 0.16953 0.28194 0.20065 -0.01251 24 12 C 1S 0.25450 0.01574 0.14200 -0.00092 0.00378 25 1PX -0.17436 -0.18441 -0.06971 0.06685 -0.46453 26 1PY 0.09961 0.36148 0.11041 0.01696 -0.04274 27 1PZ 0.06536 -0.01085 -0.15658 0.08731 -0.01308 28 13 H 1S 0.23653 0.27344 0.17110 -0.01802 0.16172 29 14 C 1S -0.16409 0.00408 -0.11731 -0.00840 -0.02501 30 1PX 0.11747 -0.31400 0.20619 -0.04388 0.11031 31 1PY 0.16446 -0.00070 -0.06472 -0.06023 0.30188 32 1PZ 0.19099 -0.01218 -0.25250 0.44396 0.10599 33 15 H 1S -0.05865 0.16982 -0.28127 0.20122 -0.01241 34 16 H 1S -0.22976 0.08168 0.06653 -0.28348 -0.13612 11 12 13 14 15 O O O O O Eigenvalues -- -0.48657 -0.47826 -0.47266 -0.41844 -0.41193 1 1 C 1S 0.06607 -0.01053 0.04035 0.03222 0.00498 2 1PX 0.09489 -0.15616 -0.00853 0.27633 -0.36243 3 1PY 0.39095 0.03130 0.28874 -0.04152 0.00551 4 1PZ -0.08636 -0.31732 -0.03373 -0.38999 -0.24464 5 2 H 1S -0.23225 0.09850 -0.15594 0.01630 0.20819 6 3 H 1S -0.02963 -0.24708 -0.00986 -0.29078 -0.23050 7 4 C 1S 0.06611 0.01029 -0.04027 0.03220 0.00501 8 1PX -0.09643 -0.15548 -0.00742 -0.27623 0.36244 9 1PY 0.39111 -0.03302 -0.28842 -0.04253 0.00676 10 1PZ 0.08531 -0.31735 -0.03354 0.39002 0.24469 11 5 H 1S -0.23272 -0.09780 0.15580 0.01663 0.20832 12 6 H 1S -0.02907 0.24700 0.00993 -0.29076 -0.23056 13 7 C 1S -0.07105 -0.03473 -0.04216 -0.00509 0.02506 14 1PX 0.04315 -0.03536 -0.00547 -0.11830 0.23181 15 1PY 0.33640 -0.07392 0.28185 0.00745 -0.03060 16 1PZ 0.00900 0.26867 0.01320 -0.06569 -0.00296 17 8 H 1S 0.19555 -0.07658 0.16604 -0.05352 0.10141 18 9 C 1S 0.01587 0.01625 -0.09657 0.01729 0.03030 19 1PX -0.04383 0.01629 0.45951 0.16626 -0.29135 20 1PY -0.32310 0.09631 0.00679 0.00913 -0.07704 21 1PZ 0.03209 0.35534 0.04737 -0.24067 -0.11473 22 10 H 1S 0.04760 0.25474 0.09835 -0.14001 -0.15139 23 11 H 1S -0.05411 -0.12863 0.21930 0.23899 -0.13744 24 12 C 1S -0.07099 0.03495 0.04204 -0.00508 0.02501 25 1PX -0.04439 -0.03533 -0.00503 0.11826 -0.23165 26 1PY 0.33666 0.07260 -0.28141 0.00763 -0.03093 27 1PZ -0.00780 0.26873 0.01295 0.06579 0.00267 28 13 H 1S 0.19586 0.07594 -0.16560 -0.05363 0.10169 29 14 C 1S 0.01574 -0.01627 0.09655 0.01740 0.03022 30 1PX 0.04440 0.01648 0.45979 -0.16612 0.29131 31 1PY -0.32304 -0.09557 -0.00560 0.00843 -0.07640 32 1PZ -0.03113 0.35521 0.04736 0.24078 0.11464 33 15 H 1S -0.05348 0.12845 -0.21975 0.23891 -0.13758 34 16 H 1S 0.04710 -0.25472 -0.09810 -0.14024 -0.15107 16 17 18 19 20 O O V V V Eigenvalues -- -0.40129 -0.34559 0.05574 0.15171 0.15378 1 1 C 1S -0.01656 -0.00374 0.02061 0.11126 0.05649 2 1PX 0.00542 0.04041 -0.01811 -0.13097 0.54905 3 1PY -0.33772 -0.03794 0.03038 0.30780 -0.19200 4 1PZ -0.04200 0.04005 -0.01122 -0.08415 -0.09583 5 2 H 1S 0.24266 0.00113 0.00173 0.14624 0.07988 6 3 H 1S -0.03883 0.04042 -0.00442 0.00864 0.00169 7 4 C 1S 0.01653 0.00363 0.02051 0.11104 -0.05643 8 1PX 0.00464 0.04028 0.01790 0.13131 0.54839 9 1PY 0.33756 0.03785 0.03028 0.30868 0.19341 10 1PZ -0.04190 0.04004 0.01114 0.08357 -0.09606 11 5 H 1S -0.24238 -0.00100 0.00179 0.14609 -0.08018 12 6 H 1S 0.03845 -0.04047 -0.00444 0.00862 -0.00171 13 7 C 1S -0.00559 -0.00023 -0.00089 -0.09783 0.01350 14 1PX -0.02719 -0.03986 -0.04914 -0.10157 0.11300 15 1PY 0.33249 -0.00782 -0.00015 0.27034 -0.02639 16 1PZ 0.03195 0.62642 0.68992 -0.03722 -0.00035 17 8 H 1S 0.24163 -0.00380 -0.00201 -0.15888 -0.07855 18 9 C 1S -0.00207 0.00038 -0.00798 -0.01880 -0.11447 19 1PX 0.00766 0.01545 0.00957 0.01632 0.23319 20 1PY -0.38137 0.00600 0.01536 0.47189 0.17664 21 1PZ 0.03445 -0.21400 -0.01017 0.06425 0.06433 22 10 H 1S 0.06506 -0.18918 -0.11212 0.00750 -0.03389 23 11 H 1S -0.04343 0.13323 0.08202 -0.01092 -0.13888 24 12 C 1S 0.00564 0.00024 -0.00088 -0.09776 -0.01294 25 1PX -0.02616 -0.03995 0.04912 0.10088 0.11241 26 1PY -0.33278 0.00718 0.00054 0.27065 0.02556 27 1PZ 0.03165 0.62642 -0.68990 0.03748 -0.00052 28 13 H 1S -0.24168 0.00384 -0.00203 -0.15879 0.07900 29 14 C 1S 0.00209 -0.00037 -0.00801 -0.01862 0.11396 30 1PX 0.00655 0.01560 -0.00968 -0.01741 0.23299 31 1PY 0.38141 -0.00586 0.01536 0.47135 -0.17699 32 1PZ 0.03453 -0.21401 0.01011 -0.06432 0.06438 33 15 H 1S 0.04339 -0.13315 0.08195 -0.01054 0.13892 34 16 H 1S -0.06526 0.18923 -0.11220 0.00751 0.03357 21 22 23 24 25 V V V V V Eigenvalues -- 0.16947 0.17365 0.18258 0.20904 0.21339 1 1 C 1S -0.20461 0.12774 -0.19111 -0.10862 0.02819 2 1PX -0.07742 -0.12238 -0.18677 -0.21405 0.07797 3 1PY -0.25465 0.23836 -0.08610 -0.21095 0.07338 4 1PZ 0.23656 -0.10966 0.29533 -0.10256 0.15185 5 2 H 1S -0.03387 0.01088 0.09404 -0.23181 0.12311 6 3 H 1S -0.11197 0.03943 -0.18329 0.22317 -0.18724 7 4 C 1S 0.20390 0.12943 0.19092 0.10854 0.02819 8 1PX -0.07882 0.11966 -0.18722 -0.21478 -0.07822 9 1PY 0.25330 0.24015 0.08530 0.21028 0.07329 10 1PZ 0.23581 0.11153 0.29508 -0.10287 -0.15217 11 5 H 1S 0.03371 0.01108 -0.09416 0.23200 0.12342 12 6 H 1S 0.11184 0.04033 0.18318 -0.22326 -0.18751 13 7 C 1S -0.17084 0.16421 0.10526 -0.05474 0.03620 14 1PX -0.18049 0.12877 0.29053 0.17623 0.01774 15 1PY 0.22537 -0.28670 -0.15558 0.03107 -0.01969 16 1PZ -0.02097 -0.02409 0.00927 0.03862 0.08694 17 8 H 1S 0.05041 0.05808 -0.13527 -0.07784 -0.02213 18 9 C 1S -0.01068 -0.25484 -0.14168 -0.01942 -0.01426 19 1PX -0.04541 0.40713 0.26163 0.17403 0.15905 20 1PY 0.43491 -0.04236 -0.12456 0.05024 0.01468 21 1PZ 0.08125 0.14273 0.14914 -0.26750 -0.38575 22 10 H 1S -0.00822 -0.10265 -0.16305 0.22852 0.33448 23 11 H 1S 0.07366 -0.06449 0.00785 -0.28992 -0.34308 24 12 C 1S 0.16997 0.16477 -0.10558 0.05457 0.03598 25 1PX -0.17903 -0.12844 0.29027 0.17645 -0.01775 26 1PY -0.22440 -0.28798 0.15737 -0.03065 -0.01941 27 1PZ -0.02141 0.02383 0.00925 0.03862 -0.08698 28 13 H 1S -0.05073 0.05802 0.13490 0.07814 -0.02221 29 14 C 1S 0.01210 -0.25456 0.14225 0.01937 -0.01408 30 1PX -0.04191 -0.40694 0.26202 0.17458 -0.15932 31 1PY -0.43477 -0.04544 0.12570 -0.04971 0.01437 32 1PZ 0.08222 -0.14241 0.14964 -0.26741 0.38582 33 15 H 1S -0.07352 -0.06530 -0.00765 0.29010 -0.34323 34 16 H 1S 0.00884 -0.10234 0.16327 -0.22853 0.33463 26 27 28 29 30 V V V V V Eigenvalues -- 0.21869 0.22411 0.22837 0.23395 0.23762 1 1 C 1S -0.12859 -0.01873 0.05141 0.03234 -0.14528 2 1PX 0.14926 -0.07271 -0.01658 -0.13671 0.03973 3 1PY 0.21280 -0.23709 0.08443 -0.07625 0.14675 4 1PZ 0.18919 -0.25220 -0.02706 -0.23809 -0.06357 5 2 H 1S 0.37479 -0.27047 0.00181 -0.19465 0.19174 6 3 H 1S -0.12477 0.26810 -0.01021 0.19522 0.14798 7 4 C 1S -0.12877 0.01811 -0.05140 0.03215 0.14544 8 1PX -0.14963 -0.07413 -0.01635 0.13697 0.04012 9 1PY 0.21114 0.23747 -0.08445 -0.07539 -0.14677 10 1PZ -0.18810 -0.25319 -0.02701 0.23801 -0.06367 11 5 H 1S 0.37361 0.27202 -0.00175 -0.19435 -0.19179 12 6 H 1S -0.12332 -0.26855 0.01018 0.19522 -0.14823 13 7 C 1S -0.14906 0.04724 -0.43908 -0.23770 -0.07857 14 1PX -0.10261 0.01345 0.26853 -0.19598 0.32133 15 1PY -0.15995 -0.02618 -0.01129 -0.16142 0.32333 16 1PZ -0.02453 -0.02552 0.01022 0.01087 0.01684 17 8 H 1S 0.28713 -0.02331 0.21017 0.36684 -0.32525 18 9 C 1S -0.12619 -0.04631 0.28324 -0.06845 -0.03402 19 1PX -0.11450 -0.02597 0.01752 -0.02611 -0.19915 20 1PY -0.02104 -0.04440 0.01987 0.15808 0.03632 21 1PZ 0.08050 0.31946 0.08081 -0.14693 0.01525 22 10 H 1S 0.03841 -0.25085 -0.25767 0.18182 0.06329 23 11 H 1S 0.21470 0.23468 -0.16123 -0.03318 0.16073 24 12 C 1S -0.14890 -0.04772 0.43918 -0.23782 0.07808 25 1PX 0.10306 0.01369 0.26842 0.19647 0.32289 26 1PY -0.15988 0.02583 0.01206 -0.16061 -0.32243 27 1PZ 0.02446 -0.02534 0.01020 -0.01102 0.01664 28 13 H 1S 0.28715 0.02413 -0.21018 0.36678 0.32593 29 14 C 1S -0.12645 0.04585 -0.28321 -0.06851 0.03496 30 1PX 0.11464 -0.02566 0.01726 0.02559 -0.19962 31 1PY -0.02087 0.04424 -0.01989 0.15836 -0.03674 32 1PZ -0.08139 0.31868 0.08088 0.14723 0.01506 33 15 H 1S 0.21546 -0.23340 0.16102 -0.03321 -0.16170 34 16 H 1S 0.03765 0.25067 0.25760 0.18218 -0.06400 31 32 33 34 V V V V Eigenvalues -- 0.23942 0.24170 0.24413 0.24682 1 1 C 1S -0.00633 -0.38436 -0.36188 0.11649 2 1PX 0.05960 0.00698 0.12236 0.05393 3 1PY -0.01817 0.10880 0.09247 -0.10918 4 1PZ 0.08648 -0.07651 -0.25064 0.03922 5 2 H 1S 0.04491 0.29713 0.25495 -0.10323 6 3 H 1S -0.05736 0.31169 0.41686 -0.10863 7 4 C 1S -0.00655 0.38496 -0.36125 -0.11615 8 1PX -0.05967 0.00751 -0.12247 0.05370 9 1PY -0.01806 -0.10893 0.09218 0.10926 10 1PZ -0.08634 -0.07683 0.25044 0.03884 11 5 H 1S 0.04532 -0.29753 0.25445 0.10300 12 6 H 1S -0.05710 -0.31240 0.41635 0.10821 13 7 C 1S -0.14730 -0.06215 0.04976 -0.23639 14 1PX -0.14509 -0.09655 0.04303 0.23049 15 1PY -0.02991 -0.23177 0.03645 -0.20052 16 1PZ -0.02344 -0.01050 0.02340 0.01829 17 8 H 1S 0.18945 0.24443 -0.07358 0.18780 18 9 C 1S 0.37887 -0.10788 0.06976 -0.30935 19 1PX 0.18846 0.06566 0.03341 -0.17659 20 1PY 0.04377 0.05321 -0.08480 -0.02585 21 1PZ 0.09196 0.01180 -0.09192 -0.05240 22 10 H 1S -0.34402 0.04497 -0.00496 0.25729 23 11 H 1S -0.31000 0.03094 -0.10561 0.25770 24 12 C 1S -0.14777 0.06192 0.05007 0.23620 25 1PX 0.14419 -0.09716 -0.04293 0.22998 26 1PY -0.02857 0.23132 0.03687 0.20118 27 1PZ 0.02337 -0.01030 -0.02338 0.01853 28 13 H 1S 0.18870 -0.24412 -0.07405 -0.18753 29 14 C 1S 0.37876 0.10762 0.07035 0.30946 30 1PX -0.18785 0.06605 -0.03324 -0.17665 31 1PY 0.04325 -0.05279 -0.08494 0.02535 32 1PZ -0.09204 0.01168 0.09185 -0.05271 33 15 H 1S -0.30954 -0.03053 -0.10592 -0.25769 34 16 H 1S -0.34370 -0.04486 -0.00538 -0.25746 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08546 2 1PX -0.01496 1.00745 3 1PY -0.03552 0.03965 1.03979 4 1PZ 0.02754 0.02907 0.03526 1.11255 5 2 H 1S 0.51230 -0.41560 -0.68832 -0.25496 0.87798 6 3 H 1S 0.50642 0.07855 0.00743 0.84297 0.01560 7 4 C 1S 0.20063 0.40137 0.01713 -0.18188 -0.00978 8 1PX -0.40146 -0.60094 -0.00892 0.31595 0.00537 9 1PY 0.01608 0.00710 0.08802 -0.00213 -0.00662 10 1PZ 0.18190 0.31596 0.00295 -0.06746 -0.00637 11 5 H 1S -0.00979 -0.00535 -0.00663 0.00638 -0.00375 12 6 H 1S 0.00274 -0.00588 0.00614 0.00808 -0.00652 13 7 C 1S -0.02271 -0.00670 -0.01596 0.01130 0.00968 14 1PX 0.00737 -0.02207 0.01598 -0.00226 -0.00075 15 1PY 0.01468 0.01601 0.00100 -0.01017 -0.00546 16 1PZ -0.01533 0.01375 -0.01878 0.00685 0.00493 17 8 H 1S 0.00916 0.00194 0.00383 -0.00498 0.00893 18 9 C 1S -0.00372 -0.00560 -0.00609 -0.01209 0.03534 19 1PX 0.00566 0.01577 -0.00742 -0.00723 -0.03321 20 1PY 0.00298 0.01826 0.01374 0.00461 -0.05116 21 1PZ -0.00951 -0.00458 0.01158 0.00092 -0.01381 22 10 H 1S -0.00160 -0.00448 0.00536 -0.00144 0.00232 23 11 H 1S 0.03354 0.05797 -0.00125 -0.01729 -0.01137 24 12 C 1S -0.00004 -0.00661 -0.00628 -0.00628 0.03628 25 1PX -0.00431 0.01039 0.01220 0.00396 -0.02938 26 1PY 0.00576 -0.01065 0.01733 -0.00013 -0.04847 27 1PZ 0.00311 0.00756 0.00779 -0.00845 0.00414 28 13 H 1S 0.03287 -0.03030 0.05188 -0.01597 -0.01101 29 14 C 1S 0.20021 -0.21085 0.36554 -0.12938 -0.01010 30 1PX 0.24440 -0.13527 0.36058 -0.12726 -0.01046 31 1PY -0.34539 0.33522 -0.45781 0.19242 0.00308 32 1PZ 0.11811 -0.12166 0.18554 0.00703 -0.00170 33 15 H 1S -0.00942 -0.00296 -0.00846 0.00449 0.00498 34 16 H 1S 0.00228 0.00767 -0.00108 0.00845 -0.01438 6 7 8 9 10 6 3 H 1S 0.86755 7 4 C 1S 0.00273 1.08548 8 1PX 0.00587 0.01510 1.00772 9 1PY 0.00615 -0.03552 -0.03970 1.03948 10 1PZ -0.00810 -0.02750 0.02920 -0.03511 1.11260 11 5 H 1S -0.00652 0.51236 0.41772 -0.68675 0.25558 12 6 H 1S 0.06393 0.50642 -0.07863 0.00645 -0.84297 13 7 C 1S 0.00057 -0.00004 0.00663 -0.00628 0.00626 14 1PX -0.00331 0.00430 0.01039 -0.01223 0.00396 15 1PY -0.00146 0.00580 0.01063 0.01738 0.00014 16 1PZ 0.00953 -0.00312 0.00758 -0.00770 -0.00845 17 8 H 1S -0.00045 0.03288 0.03014 0.05200 0.01593 18 9 C 1S -0.00902 0.20019 0.20971 0.36634 0.12905 19 1PX 0.00384 -0.24332 -0.13314 -0.35974 -0.12633 20 1PY 0.01296 -0.34622 -0.33430 -0.46031 -0.19236 21 1PZ 0.00688 -0.11779 -0.12079 -0.18551 0.00735 22 10 H 1S 0.01038 0.00227 -0.00767 -0.00113 -0.00845 23 11 H 1S 0.00579 -0.00941 0.00299 -0.00844 -0.00447 24 12 C 1S -0.00163 -0.02269 0.00673 -0.01596 -0.01129 25 1PX 0.00380 -0.00742 -0.02193 -0.01605 -0.00229 26 1PY 0.00193 0.01462 -0.01608 0.00090 0.01014 27 1PZ -0.00794 0.01525 0.01360 0.01869 0.00681 28 13 H 1S 0.00236 0.00915 -0.00195 0.00383 0.00498 29 14 C 1S 0.00030 -0.00373 0.00564 -0.00606 0.01209 30 1PX -0.00099 -0.00569 0.01583 0.00741 -0.00723 31 1PY 0.00637 0.00298 -0.01825 0.01370 -0.00465 32 1PZ -0.00803 0.00953 -0.00453 -0.01158 0.00092 33 15 H 1S -0.01282 0.03357 -0.05798 -0.00139 0.01731 34 16 H 1S 0.06112 -0.00164 0.00450 0.00536 0.00140 11 12 13 14 15 11 5 H 1S 0.87796 12 6 H 1S 0.01558 0.86756 13 7 C 1S 0.03627 -0.00160 1.10976 14 1PX 0.02954 -0.00378 0.04110 0.99946 15 1PY -0.04836 0.00187 0.04525 0.03495 1.02907 16 1PZ -0.00420 0.00796 0.00067 0.00120 0.00289 17 8 H 1S -0.01101 0.00234 0.56869 0.41676 0.68365 18 9 C 1S -0.01011 0.00029 0.23079 0.21670 -0.37362 19 1PX 0.01047 0.00098 -0.28299 -0.15726 0.38547 20 1PY 0.00312 0.00637 0.39272 0.34651 -0.46540 21 1PZ 0.00169 0.00803 -0.03079 -0.03044 0.04537 22 10 H 1S -0.01440 0.06110 -0.00016 -0.00175 0.00213 23 11 H 1S 0.00503 -0.01284 -0.00584 0.00457 0.00490 24 12 C 1S 0.00966 0.00057 0.32664 -0.50992 -0.02133 25 1PX 0.00076 0.00332 0.50998 -0.59497 -0.00957 26 1PY -0.00544 -0.00144 -0.01966 0.00721 0.13178 27 1PZ -0.00488 -0.00952 0.03227 -0.10637 -0.00196 28 13 H 1S 0.00894 -0.00045 -0.01954 0.01720 0.00674 29 14 C 1S 0.03534 -0.00902 0.00064 0.00820 0.00951 30 1PX 0.03336 -0.00389 -0.00968 0.02021 -0.00432 31 1PY -0.05106 0.01294 -0.00128 0.02485 0.01305 32 1PZ 0.01385 -0.00689 0.00112 0.00460 0.00018 33 15 H 1S -0.01138 0.00579 0.02910 -0.03372 0.00071 34 16 H 1S 0.00233 0.01039 0.01567 -0.02781 0.00017 16 17 18 19 20 16 1PZ 1.01835 17 8 H 1S 0.03034 0.86797 18 9 C 1S 0.01526 -0.02032 1.08178 19 1PX -0.02499 0.01859 0.04522 1.05370 20 1PY 0.02586 -0.02246 -0.00921 0.00689 0.98992 21 1PZ 0.14617 0.00530 0.01066 -0.02095 -0.02001 22 10 H 1S 0.04106 0.00896 0.50234 0.25439 -0.10131 23 11 H 1S -0.02946 -0.00878 0.50838 0.66884 0.08282 24 12 C 1S -0.03229 -0.01954 0.00064 0.00968 -0.00126 25 1PX -0.10637 -0.01722 -0.00823 0.02028 -0.02484 26 1PY 0.00097 0.00669 0.00949 0.00432 0.01299 27 1PZ 0.96762 -0.00171 -0.00393 0.01090 0.00432 28 13 H 1S 0.00173 -0.01712 0.04600 -0.05121 0.06761 29 14 C 1S 0.00394 0.04599 -0.01993 0.02070 -0.00819 30 1PX 0.01094 0.05097 -0.02066 0.02056 -0.00828 31 1PY -0.00424 0.06777 -0.00825 0.00844 -0.02741 32 1PZ -0.07085 0.00576 -0.00414 0.00452 0.00058 33 15 H 1S -0.08182 -0.00801 0.00648 -0.00513 -0.00096 34 16 H 1S 0.10746 -0.00384 0.00073 -0.00045 0.00325 21 22 23 24 25 21 1PZ 1.13077 22 10 H 1S 0.79619 0.86096 23 11 H 1S -0.50398 0.02183 0.86747 24 12 C 1S -0.00111 0.01571 0.02907 1.10973 25 1PX 0.00461 0.02783 0.03367 -0.04122 0.99969 26 1PY -0.00011 0.00034 0.00076 0.04514 -0.03504 27 1PZ -0.07086 -0.10740 0.08188 -0.00065 0.00119 28 13 H 1S -0.00574 -0.00385 -0.00800 0.56866 -0.41903 29 14 C 1S 0.00413 0.00074 0.00648 0.23082 -0.21547 30 1PX 0.00449 0.00044 0.00513 0.28165 -0.15478 31 1PY -0.00057 0.00324 -0.00095 0.39369 -0.34549 32 1PZ 0.00469 0.00864 -0.00317 0.03096 -0.03044 33 15 H 1S 0.00317 0.01106 -0.00072 -0.00583 -0.00460 34 16 H 1S -0.00865 -0.01257 0.01107 -0.00015 0.00177 26 27 28 29 30 26 1PY 1.02887 27 1PZ -0.00287 1.01837 28 13 H 1S 0.68231 -0.02980 0.86797 29 14 C 1S -0.37433 -0.01551 -0.02030 1.08175 30 1PX -0.38433 -0.02517 -0.01848 -0.04520 1.05377 31 1PY -0.46781 -0.02639 -0.02252 -0.00938 -0.00668 32 1PZ -0.04578 0.14617 -0.00532 -0.01071 -0.02111 33 15 H 1S 0.00484 0.02944 -0.00881 0.50836 -0.66960 34 16 H 1S 0.00218 -0.04105 0.00902 0.50234 -0.25330 31 32 33 34 31 1PY 0.98994 32 1PZ 0.01994 1.13075 33 15 H 1S 0.08068 0.50334 0.86747 34 16 H 1S -0.10239 -0.79638 0.02185 0.86093 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08546 2 1PX 0.00000 1.00745 3 1PY 0.00000 0.00000 1.03979 4 1PZ 0.00000 0.00000 0.00000 1.11255 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.87798 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.86755 7 4 C 1S 0.00000 1.08548 8 1PX 0.00000 0.00000 1.00772 9 1PY 0.00000 0.00000 0.00000 1.03948 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.11260 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.87796 12 6 H 1S 0.00000 0.86756 13 7 C 1S 0.00000 0.00000 1.10976 14 1PX 0.00000 0.00000 0.00000 0.99946 15 1PY 0.00000 0.00000 0.00000 0.00000 1.02907 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.01835 17 8 H 1S 0.00000 0.86797 18 9 C 1S 0.00000 0.00000 1.08178 19 1PX 0.00000 0.00000 0.00000 1.05370 20 1PY 0.00000 0.00000 0.00000 0.00000 0.98992 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PZ 1.13077 22 10 H 1S 0.00000 0.86096 23 11 H 1S 0.00000 0.00000 0.86747 24 12 C 1S 0.00000 0.00000 0.00000 1.10973 25 1PX 0.00000 0.00000 0.00000 0.00000 0.99969 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PY 1.02887 27 1PZ 0.00000 1.01837 28 13 H 1S 0.00000 0.00000 0.86797 29 14 C 1S 0.00000 0.00000 0.00000 1.08175 30 1PX 0.00000 0.00000 0.00000 0.00000 1.05377 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 0.98994 32 1PZ 0.00000 1.13075 33 15 H 1S 0.00000 0.00000 0.86747 34 16 H 1S 0.00000 0.00000 0.00000 0.86093 Gross orbital populations: 1 1 1 C 1S 1.08546 2 1PX 1.00745 3 1PY 1.03979 4 1PZ 1.11255 5 2 H 1S 0.87798 6 3 H 1S 0.86755 7 4 C 1S 1.08548 8 1PX 1.00772 9 1PY 1.03948 10 1PZ 1.11260 11 5 H 1S 0.87796 12 6 H 1S 0.86756 13 7 C 1S 1.10976 14 1PX 0.99946 15 1PY 1.02907 16 1PZ 1.01835 17 8 H 1S 0.86797 18 9 C 1S 1.08178 19 1PX 1.05370 20 1PY 0.98992 21 1PZ 1.13077 22 10 H 1S 0.86096 23 11 H 1S 0.86747 24 12 C 1S 1.10973 25 1PX 0.99969 26 1PY 1.02887 27 1PZ 1.01837 28 13 H 1S 0.86797 29 14 C 1S 1.08175 30 1PX 1.05377 31 1PY 0.98994 32 1PZ 1.13075 33 15 H 1S 0.86747 34 16 H 1S 0.86093 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.245250 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.877981 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.867550 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.245275 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.877956 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867559 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.156631 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867972 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.256169 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.860955 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867471 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156657 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 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 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.867971 0.000000 0.000000 0.000000 14 C 0.000000 4.256203 0.000000 0.000000 15 H 0.000000 0.000000 0.867472 0.000000 16 H 0.000000 0.000000 0.000000 0.860928 Mulliken charges: 1 1 C -0.245250 2 H 0.122019 3 H 0.132450 4 C -0.245275 5 H 0.122044 6 H 0.132441 7 C -0.156631 8 H 0.132028 9 C -0.256169 10 H 0.139045 11 H 0.132529 12 C -0.156657 13 H 0.132029 14 C -0.256203 15 H 0.132528 16 H 0.139072 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009219 4 C 0.009210 7 C -0.024603 9 C 0.015405 12 C -0.024628 14 C 0.015397 APT charges: 1 1 C -0.217256 2 H 0.113905 3 H 0.117550 4 C -0.217319 5 H 0.113943 6 H 0.117547 7 C -0.129106 8 H 0.139662 9 C -0.292100 10 H 0.132855 11 H 0.134507 12 C -0.129142 13 H 0.139667 14 C -0.292150 15 H 0.134512 16 H 0.132896 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.014200 4 C 0.014172 7 C 0.010556 9 C -0.024738 12 C 0.010525 14 C -0.024742 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0006 Y= -0.3721 Z= 0.0001 Tot= 0.3721 N-N= 1.464421575636D+02 E-N=-2.509593293184D+02 KE=-2.116772939757D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074195 -1.102637 2 O -0.949915 -0.977649 3 O -0.943729 -0.961589 4 O -0.789549 -0.800002 5 O -0.765550 -0.783383 6 O -0.643681 -0.666768 7 O -0.613941 -0.609346 8 O -0.552638 -0.577848 9 O -0.528760 -0.535111 10 O -0.508125 -0.473782 11 O -0.486573 -0.479535 12 O -0.478262 -0.493941 13 O -0.472658 -0.473773 14 O -0.418437 -0.440391 15 O -0.411928 -0.427109 16 O -0.401288 -0.410097 17 O -0.345586 -0.370904 18 V 0.055738 -0.251856 19 V 0.151709 -0.185184 20 V 0.153775 -0.180229 21 V 0.169466 -0.180513 22 V 0.173654 -0.189193 23 V 0.182578 -0.194487 24 V 0.209035 -0.223871 25 V 0.213393 -0.229225 26 V 0.218687 -0.234949 27 V 0.224108 -0.217977 28 V 0.228366 -0.225524 29 V 0.233952 -0.211882 30 V 0.237616 -0.187448 31 V 0.239424 -0.235700 32 V 0.241699 -0.235130 33 V 0.244132 -0.229692 34 V 0.246816 -0.202496 Total kinetic energy from orbitals=-2.116772939757D+01 Exact polarizability: 59.569 0.030 39.691 2.194 0.008 28.853 Approx polarizability: 42.263 0.024 26.400 1.783 0.007 20.191 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 --- -4.7807 -3.0173 -0.0702 0.0093 0.0144 4.1701 Low frequencies --- 119.3909 243.5866 343.4008 Diagonal vibrational polarizability: 3.6269501 1.9676420 6.5521926 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 -- 119.3908 243.5865 343.4008 Red. masses -- 1.7422 1.7373 1.8426 Frc consts -- 0.0146 0.0607 0.1280 IR Inten -- 0.8579 0.2426 0.0135 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.06 0.06 0.05 0.13 -0.01 0.01 -0.02 2 1 -0.01 0.00 0.19 0.04 -0.03 0.44 0.01 0.01 -0.05 3 1 -0.02 0.21 0.06 0.25 0.32 0.12 -0.01 -0.03 -0.02 4 6 -0.01 -0.04 0.06 -0.06 0.05 -0.13 0.01 0.01 0.02 5 1 -0.01 0.00 0.19 -0.04 -0.03 -0.44 -0.01 0.01 0.05 6 1 -0.02 -0.21 0.06 -0.25 0.32 -0.12 0.01 -0.03 0.02 7 6 -0.02 0.00 0.09 0.00 -0.02 0.06 -0.01 -0.02 0.18 8 1 -0.03 0.00 0.26 0.00 -0.03 0.13 -0.05 -0.01 0.43 9 6 0.02 0.01 -0.14 -0.01 -0.04 0.05 0.05 0.01 -0.04 10 1 0.30 0.02 -0.24 -0.12 -0.15 0.08 0.35 -0.07 -0.17 11 1 -0.15 0.05 -0.38 0.05 -0.01 0.16 -0.13 0.12 -0.29 12 6 -0.02 0.00 0.09 0.00 -0.02 -0.06 0.01 -0.02 -0.18 13 1 -0.03 0.00 0.26 0.00 -0.03 -0.13 0.05 -0.01 -0.43 14 6 0.02 -0.01 -0.14 0.01 -0.04 -0.05 -0.05 0.01 0.04 15 1 -0.15 -0.05 -0.38 -0.05 -0.01 -0.16 0.13 0.12 0.29 16 1 0.30 -0.02 -0.24 0.12 -0.15 -0.08 -0.35 -0.07 0.16 4 5 6 A A A Frequencies -- 469.4957 480.1155 672.2427 Red. masses -- 2.7741 4.2417 1.7012 Frc consts -- 0.3603 0.5761 0.4530 IR Inten -- 7.2730 0.2501 43.4632 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.16 -0.06 -0.05 0.17 -0.05 -0.03 0.01 -0.03 2 1 0.05 0.13 0.22 0.13 0.04 0.01 0.00 -0.09 0.27 3 1 0.31 0.38 -0.05 -0.07 0.29 -0.04 0.10 0.28 -0.02 4 6 0.14 -0.16 -0.06 0.04 0.17 0.05 -0.03 -0.01 -0.03 5 1 0.05 -0.13 0.22 -0.13 0.04 -0.01 0.00 0.09 0.27 6 1 0.31 -0.38 -0.05 0.07 0.29 0.04 0.10 -0.28 -0.01 7 6 -0.11 -0.10 0.01 0.01 -0.19 -0.08 0.09 0.12 0.00 8 1 -0.03 -0.14 0.05 -0.12 -0.09 -0.24 0.01 0.14 0.31 9 6 -0.05 -0.09 0.01 0.27 0.00 0.04 -0.05 0.05 -0.04 10 1 -0.20 -0.09 0.08 0.32 0.07 0.03 -0.34 0.01 0.08 11 1 0.04 0.04 0.17 0.24 -0.02 0.01 0.11 -0.07 0.20 12 6 -0.11 0.10 0.01 -0.01 -0.19 0.08 0.09 -0.12 0.00 13 1 -0.03 0.14 0.05 0.12 -0.09 0.25 0.01 -0.14 0.31 14 6 -0.05 0.09 0.01 -0.27 0.00 -0.04 -0.05 -0.05 -0.04 15 1 0.04 -0.04 0.17 -0.24 -0.02 -0.01 0.11 0.07 0.20 16 1 -0.20 0.09 0.08 -0.32 0.07 -0.03 -0.34 -0.01 0.08 7 8 9 A A A Frequencies -- 764.0764 806.2122 918.5347 Red. masses -- 1.3110 1.3468 2.3140 Frc consts -- 0.4510 0.5158 1.1503 IR Inten -- 31.3238 6.5423 18.5028 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.05 0.01 -0.04 -0.05 0.09 0.13 0.04 2 1 0.03 0.04 -0.17 -0.01 -0.11 0.25 0.10 0.24 -0.44 3 1 -0.15 -0.16 0.04 0.05 0.29 -0.03 -0.17 -0.21 0.02 4 6 0.01 0.01 0.05 0.00 -0.04 0.06 0.09 -0.13 0.04 5 1 0.03 -0.04 -0.17 0.01 -0.11 -0.25 0.10 -0.24 -0.44 6 1 -0.15 0.16 0.04 -0.05 0.29 0.03 -0.17 0.21 0.02 7 6 -0.03 -0.05 -0.07 0.00 0.03 -0.02 0.05 0.12 -0.01 8 1 -0.05 -0.07 0.57 0.05 0.01 -0.24 0.02 0.12 0.04 9 6 0.03 -0.02 -0.03 -0.04 -0.01 0.09 -0.12 -0.02 0.01 10 1 -0.13 0.11 0.05 0.33 0.10 -0.06 0.01 0.06 -0.03 11 1 0.13 -0.08 0.12 -0.25 -0.03 -0.27 -0.23 -0.03 -0.17 12 6 -0.03 0.05 -0.07 0.00 0.03 0.02 0.05 -0.12 -0.01 13 1 -0.05 0.07 0.57 -0.05 0.01 0.24 0.02 -0.12 0.04 14 6 0.03 0.02 -0.03 0.04 -0.01 -0.09 -0.12 0.02 0.01 15 1 0.13 0.08 0.11 0.25 -0.02 0.27 -0.23 0.03 -0.17 16 1 -0.13 -0.11 0.05 -0.33 0.10 0.06 0.01 -0.07 -0.03 10 11 12 A A A Frequencies -- 929.2618 942.4891 960.8091 Red. masses -- 1.6645 1.5032 1.9418 Frc consts -- 0.8469 0.7867 1.0562 IR Inten -- 5.9366 4.4458 0.6159 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.10 -0.03 0.02 0.01 0.05 0.07 0.10 -0.05 2 1 -0.11 -0.14 0.29 0.13 -0.01 -0.14 0.15 0.05 -0.12 3 1 0.05 0.20 -0.02 -0.34 0.02 0.06 -0.02 0.07 -0.02 4 6 0.07 -0.10 0.03 0.02 -0.01 0.05 -0.07 0.10 0.05 5 1 0.11 -0.14 -0.29 0.13 0.01 -0.14 -0.15 0.05 0.12 6 1 -0.05 0.20 0.02 -0.34 -0.02 0.06 0.02 0.07 0.02 7 6 0.01 0.05 -0.06 -0.02 -0.01 0.08 0.00 -0.05 -0.11 8 1 -0.05 0.06 0.48 0.00 0.00 -0.34 0.01 -0.09 0.54 9 6 0.08 0.03 -0.03 0.03 0.00 -0.11 -0.09 -0.04 0.01 10 1 -0.05 0.20 0.04 -0.32 -0.10 0.03 0.02 0.12 -0.01 11 1 0.15 -0.03 0.09 0.22 0.03 0.22 -0.16 -0.23 -0.14 12 6 -0.01 0.05 0.06 -0.02 0.01 0.08 0.00 -0.05 0.11 13 1 0.05 0.06 -0.48 0.00 0.00 -0.34 -0.01 -0.09 -0.54 14 6 -0.08 0.03 0.03 0.03 0.00 -0.11 0.09 -0.04 -0.01 15 1 -0.15 -0.03 -0.09 0.22 -0.03 0.22 0.15 -0.23 0.14 16 1 0.05 0.20 -0.04 -0.32 0.10 0.03 -0.02 0.12 0.01 13 14 15 A A A Frequencies -- 995.0628 1027.9787 1071.7288 Red. masses -- 1.9164 2.1208 2.0039 Frc consts -- 1.1180 1.3205 1.3561 IR Inten -- 15.7988 9.1671 0.9064 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 0.02 0.06 0.01 -0.03 -0.02 -0.02 0.12 2 1 0.41 -0.30 0.05 0.36 -0.17 -0.09 -0.01 0.04 -0.13 3 1 -0.04 0.05 0.02 -0.03 -0.02 -0.01 -0.08 -0.28 0.08 4 6 0.05 0.10 0.02 -0.06 0.02 0.03 0.02 -0.02 -0.12 5 1 0.41 0.31 0.05 -0.35 -0.17 0.09 0.01 0.04 0.13 6 1 -0.04 -0.05 0.02 0.03 -0.02 0.01 0.08 -0.29 -0.08 7 6 0.05 -0.08 0.00 0.04 0.15 0.03 0.02 0.05 -0.11 8 1 0.32 -0.23 0.03 0.24 0.01 -0.02 0.01 0.04 0.21 9 6 -0.14 -0.02 -0.02 0.10 -0.10 -0.01 0.05 -0.01 0.11 10 1 -0.04 -0.03 -0.03 0.05 -0.17 -0.01 0.29 -0.33 -0.06 11 1 -0.15 -0.01 -0.09 0.13 -0.42 0.02 -0.09 0.30 -0.07 12 6 0.05 0.08 0.00 -0.04 0.15 -0.03 -0.02 0.05 0.11 13 1 0.32 0.23 0.03 -0.24 0.01 0.03 -0.01 0.04 -0.21 14 6 -0.14 0.02 -0.02 -0.10 -0.10 0.01 -0.05 -0.01 -0.11 15 1 -0.15 0.01 -0.09 -0.13 -0.42 -0.02 0.09 0.30 0.07 16 1 -0.04 0.03 -0.03 -0.05 -0.17 0.01 -0.29 -0.33 0.06 16 17 18 A A A Frequencies -- 1108.9219 1122.2929 1156.1901 Red. masses -- 1.1195 1.2304 1.1446 Frc consts -- 0.8111 0.9131 0.9015 IR Inten -- 4.2233 1.7834 0.9658 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.07 -0.02 0.02 0.00 0.01 0.03 2 1 -0.13 0.07 0.01 -0.32 0.22 -0.03 -0.28 0.16 0.02 3 1 0.26 -0.18 -0.02 0.27 -0.23 -0.01 0.17 -0.19 0.01 4 6 0.01 0.01 0.00 -0.07 -0.02 -0.02 0.00 -0.01 0.03 5 1 -0.13 -0.07 0.01 0.32 0.22 0.03 -0.28 -0.16 0.02 6 1 0.26 0.18 -0.02 -0.27 -0.24 0.01 0.17 0.19 0.01 7 6 0.00 -0.02 0.05 0.01 0.00 0.01 0.03 -0.03 -0.01 8 1 0.09 -0.06 -0.11 -0.14 0.10 -0.01 0.23 -0.14 0.02 9 6 -0.02 0.01 -0.04 0.04 0.03 0.05 -0.03 0.05 -0.03 10 1 -0.09 0.46 0.05 0.09 0.17 0.04 -0.10 -0.05 -0.01 11 1 0.03 -0.34 -0.02 0.02 -0.37 -0.04 -0.01 0.48 0.07 12 6 0.00 0.02 0.05 -0.01 0.00 -0.01 0.03 0.03 -0.01 13 1 0.09 0.06 -0.11 0.14 0.10 0.01 0.23 0.14 0.02 14 6 -0.02 -0.01 -0.04 -0.04 0.03 -0.05 -0.03 -0.05 -0.03 15 1 0.03 0.35 -0.02 -0.02 -0.37 0.04 -0.01 -0.48 0.07 16 1 -0.08 -0.46 0.05 -0.09 0.17 -0.04 -0.10 0.05 -0.01 19 20 21 A A A Frequencies -- 1168.8204 1184.5899 1193.3126 Red. masses -- 1.2394 1.4373 1.3885 Frc consts -- 0.9976 1.1883 1.1649 IR Inten -- 0.1105 1.4607 0.1891 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.05 -0.08 0.01 0.11 0.03 -0.06 0.06 2 1 0.42 -0.23 -0.07 -0.03 0.04 -0.04 -0.07 0.02 0.04 3 1 -0.15 -0.04 0.06 -0.22 -0.04 0.09 0.36 -0.25 0.02 4 6 -0.05 -0.04 -0.05 0.08 0.01 -0.11 0.03 0.06 0.06 5 1 -0.42 -0.23 0.07 0.03 0.04 0.04 -0.07 -0.02 0.04 6 1 0.15 -0.04 -0.06 0.22 -0.04 -0.09 0.36 0.25 0.02 7 6 -0.01 -0.02 0.01 0.00 0.00 0.02 -0.02 0.04 -0.01 8 1 -0.34 0.20 -0.03 0.32 -0.20 0.00 -0.17 0.11 -0.01 9 6 0.01 0.05 0.02 -0.01 -0.03 0.01 -0.02 -0.07 -0.05 10 1 -0.02 0.27 0.05 0.07 0.49 0.04 -0.04 -0.46 -0.08 11 1 -0.03 -0.01 -0.04 -0.01 -0.16 -0.04 0.03 -0.17 0.01 12 6 0.01 -0.02 -0.01 0.00 0.00 -0.02 -0.02 -0.04 -0.01 13 1 0.34 0.20 0.03 -0.32 -0.20 0.00 -0.17 -0.11 -0.01 14 6 -0.01 0.04 -0.02 0.01 -0.03 -0.01 -0.02 0.07 -0.05 15 1 0.03 -0.01 0.04 0.01 -0.16 0.04 0.03 0.17 0.01 16 1 0.02 0.26 -0.05 -0.07 0.49 -0.04 -0.04 0.46 -0.08 22 23 24 A A A Frequencies -- 1226.0405 1268.1790 1269.7437 Red. masses -- 1.0651 1.0977 1.1219 Frc consts -- 0.9433 1.0401 1.0657 IR Inten -- 0.9908 58.6981 0.0132 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 2 1 0.18 -0.10 -0.02 0.01 -0.03 0.08 0.07 -0.03 -0.07 3 1 0.43 -0.20 -0.06 -0.01 -0.06 0.00 0.11 0.03 0.00 4 6 -0.03 0.00 0.03 0.00 0.00 0.00 0.01 0.00 0.00 5 1 -0.18 -0.10 0.02 0.01 0.03 0.08 -0.07 -0.03 0.07 6 1 -0.43 -0.20 0.06 -0.01 0.06 0.00 -0.11 0.03 0.00 7 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.23 -0.15 0.01 -0.03 0.01 0.00 -0.06 0.03 0.00 9 6 0.02 0.00 0.01 0.06 -0.01 0.02 -0.07 0.00 -0.02 10 1 -0.03 0.23 0.06 -0.46 -0.03 0.18 0.45 0.04 -0.18 11 1 -0.01 0.31 0.03 -0.26 0.04 -0.42 0.25 -0.04 0.40 12 6 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 1 -0.23 -0.15 -0.01 -0.03 -0.01 0.00 0.06 0.03 0.00 14 6 -0.02 0.00 -0.01 0.06 0.01 0.02 0.07 0.00 0.02 15 1 0.01 0.31 -0.03 -0.26 -0.04 -0.41 -0.25 -0.04 -0.41 16 1 0.03 0.23 -0.06 -0.45 0.03 0.18 -0.46 0.04 0.18 25 26 27 A A A Frequencies -- 1283.6481 1289.0281 1293.2568 Red. masses -- 2.0746 1.1016 1.2389 Frc consts -- 2.0141 1.0784 1.2208 IR Inten -- 0.0512 19.3969 8.7731 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.08 0.00 0.03 0.04 -0.04 0.00 -0.08 0.03 2 1 -0.09 0.10 -0.11 -0.04 -0.10 0.48 -0.11 0.15 -0.41 3 1 -0.33 0.25 0.05 -0.27 -0.41 -0.01 0.17 0.48 0.02 4 6 -0.17 -0.08 0.00 -0.03 0.04 0.04 0.00 0.08 0.03 5 1 0.09 0.10 0.11 0.04 -0.10 -0.48 -0.11 -0.15 -0.41 6 1 0.33 0.25 -0.05 0.27 -0.41 0.01 0.17 -0.48 0.02 7 6 0.00 -0.03 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 8 1 0.38 -0.26 0.03 0.02 -0.02 0.00 0.02 0.00 0.00 9 6 0.03 0.10 0.00 -0.01 0.01 0.00 0.01 -0.04 0.00 10 1 0.07 -0.04 -0.04 0.07 0.02 -0.02 -0.06 0.10 0.04 11 1 0.10 0.09 0.12 0.05 0.02 0.07 -0.03 0.10 -0.03 12 6 0.00 -0.03 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 13 1 -0.38 -0.26 -0.03 -0.02 -0.02 0.00 0.01 0.00 0.00 14 6 -0.03 0.10 0.00 0.01 0.01 0.00 0.01 0.04 0.00 15 1 -0.10 0.09 -0.12 -0.05 0.02 -0.07 -0.03 -0.10 -0.04 16 1 -0.07 -0.04 0.04 -0.07 0.02 0.02 -0.06 -0.10 0.04 28 29 30 A A A Frequencies -- 1308.2292 1323.8588 1344.8906 Red. masses -- 1.8259 1.2997 1.7433 Frc consts -- 1.8411 1.3420 1.8578 IR Inten -- 11.6204 4.0160 25.1434 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.08 0.03 0.05 -0.03 -0.01 -0.08 -0.01 0.01 2 1 0.28 -0.04 -0.34 -0.27 0.15 0.04 0.24 -0.19 0.06 3 1 0.37 0.07 0.00 -0.21 0.10 0.01 0.16 -0.12 -0.02 4 6 -0.08 -0.08 0.03 0.05 0.03 -0.01 0.08 -0.01 -0.01 5 1 0.28 0.04 -0.35 -0.27 -0.15 0.04 -0.24 -0.19 -0.06 6 1 0.37 -0.07 0.00 -0.21 -0.11 0.01 -0.17 -0.12 0.02 7 6 0.01 -0.06 0.00 -0.05 0.04 -0.01 0.00 -0.05 0.00 8 1 0.05 -0.06 0.01 0.35 -0.22 0.03 0.20 -0.16 0.02 9 6 0.02 0.14 0.01 0.01 0.07 0.02 -0.02 0.16 0.02 10 1 -0.05 -0.26 -0.02 0.00 -0.24 -0.03 -0.02 -0.31 -0.03 11 1 0.01 -0.21 -0.05 0.00 -0.32 -0.06 -0.03 -0.39 -0.09 12 6 0.01 0.06 0.00 -0.05 -0.04 -0.01 0.00 -0.05 0.00 13 1 0.05 0.06 0.01 0.35 0.22 0.03 -0.21 -0.17 -0.02 14 6 0.02 -0.14 0.01 0.01 -0.07 0.02 0.02 0.15 -0.02 15 1 0.01 0.21 -0.05 -0.01 0.32 -0.06 0.03 -0.39 0.09 16 1 -0.05 0.26 -0.02 0.00 0.24 -0.03 0.02 -0.31 0.03 31 32 33 A A A Frequencies -- 1354.3825 1800.9731 2663.6422 Red. masses -- 2.0043 9.2573 1.0776 Frc consts -- 2.1662 17.6908 4.5047 IR Inten -- 1.0914 0.6445 1.3058 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.03 2 1 -0.31 0.18 0.00 0.03 -0.02 0.01 0.14 0.23 0.06 3 1 -0.18 0.11 0.01 0.01 0.00 0.00 0.02 -0.02 0.37 4 6 0.06 0.04 0.00 0.00 0.00 0.00 0.01 -0.02 0.03 5 1 -0.30 -0.18 0.00 -0.03 -0.02 -0.01 -0.14 0.23 -0.06 6 1 -0.18 -0.11 0.01 -0.01 0.00 0.00 -0.02 -0.02 -0.36 7 6 0.09 -0.14 0.01 0.60 -0.07 0.04 0.00 0.00 0.00 8 1 -0.45 0.24 -0.03 0.10 0.23 0.00 0.01 0.01 0.00 9 6 -0.07 0.09 0.00 -0.06 0.03 0.00 0.01 0.01 -0.04 10 1 -0.03 -0.07 -0.01 -0.04 0.11 0.07 0.15 -0.05 0.37 11 1 -0.05 -0.13 -0.05 -0.03 0.19 -0.06 -0.29 -0.03 0.18 12 6 0.09 0.14 0.01 -0.60 -0.07 -0.04 0.00 0.00 0.00 13 1 -0.44 -0.24 -0.03 -0.10 0.23 0.00 -0.01 0.01 0.00 14 6 -0.07 -0.09 0.00 0.06 0.03 0.00 -0.01 0.01 0.04 15 1 -0.05 0.13 -0.05 0.02 0.19 0.06 0.29 -0.03 -0.18 16 1 -0.03 0.08 -0.01 0.04 0.11 -0.07 -0.16 -0.05 -0.38 34 35 36 A A A Frequencies -- 2665.5613 2677.9818 2686.5198 Red. masses -- 1.0803 1.0863 1.0897 Frc consts -- 4.5223 4.5899 4.6339 IR Inten -- 26.5277 10.3671 77.6890 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.01 0.02 0.04 -0.02 -0.03 -0.04 2 1 0.10 0.17 0.04 -0.18 -0.30 -0.08 0.25 0.42 0.11 3 1 0.01 -0.01 0.23 -0.02 0.03 -0.39 0.02 -0.03 0.39 4 6 -0.01 0.01 -0.02 -0.01 0.02 -0.04 -0.02 0.03 -0.04 5 1 0.10 -0.17 0.04 0.18 -0.30 0.08 0.25 -0.42 0.11 6 1 0.01 0.01 0.24 0.02 0.03 0.39 0.02 0.03 0.39 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.02 0.00 0.01 0.01 0.00 0.01 0.01 0.00 9 6 -0.01 -0.01 0.05 0.01 0.01 -0.04 0.01 0.01 -0.02 10 1 -0.18 0.06 -0.44 0.12 -0.03 0.29 0.08 -0.02 0.17 11 1 0.35 0.03 -0.22 -0.28 -0.03 0.17 -0.21 -0.02 0.13 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.02 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 14 6 -0.01 0.01 0.05 -0.01 0.01 0.04 0.01 -0.01 -0.02 15 1 0.35 -0.03 -0.21 0.28 -0.03 -0.17 -0.20 0.02 0.13 16 1 -0.18 -0.06 -0.44 -0.12 -0.04 -0.29 0.08 0.02 0.17 37 38 39 A A A Frequencies -- 2738.6212 2740.0592 2743.7100 Red. masses -- 1.0475 1.0490 1.0447 Frc consts -- 4.6286 4.6405 4.6335 IR Inten -- 57.4469 2.5450 25.2999 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.03 -0.02 2 1 0.05 0.09 0.03 0.02 0.04 0.01 -0.26 -0.44 -0.15 3 1 0.00 0.00 -0.04 0.00 0.00 0.01 0.04 0.00 0.46 4 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.03 0.02 5 1 0.05 -0.09 0.03 -0.02 0.04 -0.01 0.27 -0.44 0.15 6 1 0.00 0.00 -0.04 0.00 0.00 -0.01 -0.04 0.00 -0.46 7 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 -0.04 -0.06 0.00 0.06 0.09 0.00 -0.01 -0.02 0.00 9 6 -0.04 0.00 -0.01 0.04 0.00 0.01 0.00 0.00 0.00 10 1 0.15 -0.06 0.44 -0.15 0.06 -0.44 -0.01 0.00 -0.04 11 1 0.41 0.05 -0.30 -0.41 -0.05 0.30 0.00 0.00 0.00 12 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 -0.04 0.06 0.00 -0.06 0.09 0.00 0.01 -0.02 0.00 14 6 -0.04 0.00 -0.01 -0.04 0.00 -0.01 0.00 0.00 0.00 15 1 0.41 -0.05 -0.30 0.41 -0.05 -0.30 0.00 0.00 0.00 16 1 0.15 0.06 0.44 0.15 0.06 0.45 0.01 0.00 0.04 40 41 42 A A A Frequencies -- 2745.7133 2747.7213 2759.4703 Red. masses -- 1.0665 1.0549 1.0771 Frc consts -- 4.7373 4.6927 4.8323 IR Inten -- 83.8749 25.3363 48.8828 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.02 0.02 -0.03 0.00 0.00 0.00 2 1 0.06 0.11 0.04 -0.21 -0.35 -0.12 -0.01 -0.02 -0.01 3 1 -0.01 0.00 -0.15 0.04 -0.01 0.51 0.00 0.00 0.02 4 6 -0.01 0.01 0.01 0.02 -0.02 -0.03 0.00 0.00 0.00 5 1 0.06 -0.11 0.04 -0.21 0.35 -0.12 0.01 -0.02 0.01 6 1 -0.01 0.00 -0.15 0.04 0.01 0.51 0.00 0.00 -0.02 7 6 -0.03 -0.04 0.00 -0.01 -0.01 0.00 -0.03 -0.05 0.00 8 1 0.36 0.57 0.03 0.10 0.16 0.01 0.37 0.59 0.03 9 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 10 1 0.00 0.00 0.00 0.04 -0.01 0.10 0.02 -0.01 0.06 11 1 0.04 0.00 -0.03 0.04 0.00 -0.04 0.08 0.01 -0.05 12 6 -0.03 0.04 0.00 -0.01 0.01 0.00 0.03 -0.05 0.00 13 1 0.36 -0.57 0.03 0.10 -0.16 0.01 -0.37 0.59 -0.03 14 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 15 1 0.05 0.00 -0.03 0.05 0.00 -0.04 -0.08 0.01 0.05 16 1 0.00 0.00 0.00 0.04 0.01 0.10 -0.02 -0.01 -0.06 ------------------- - 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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 383.08426 397.37606 709.18009 X 1.00000 0.00092 0.00247 Y -0.00092 1.00000 0.00002 Z -0.00247 -0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22610 0.21796 0.12213 Rotational constants (GHZ): 4.71108 4.54165 2.54483 Zero-point vibrational energy 356545.4 (Joules/Mol) 85.21641 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 171.78 350.47 494.08 675.50 690.78 (Kelvin) 967.21 1099.33 1159.96 1321.56 1337.00 1356.03 1382.39 1431.67 1479.03 1541.98 1595.49 1614.73 1663.50 1681.67 1704.36 1716.91 1764.00 1824.62 1826.88 1846.88 1854.62 1860.71 1882.25 1904.74 1935.00 1948.65 2591.20 3832.38 3835.14 3853.01 3865.30 3940.26 3942.33 3947.58 3950.46 3953.35 3970.26 Zero-point correction= 0.135801 (Hartree/Particle) Thermal correction to Energy= 0.141497 Thermal correction to Enthalpy= 0.142441 Thermal correction to Gibbs Free Energy= 0.106835 Sum of electronic and zero-point Energies= 0.129616 Sum of electronic and thermal Energies= 0.135312 Sum of electronic and thermal Enthalpies= 0.136256 Sum of electronic and thermal Free Energies= 0.100650 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.790 21.904 74.939 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.182 Vibrational 87.013 15.942 9.628 Vibration 1 0.609 1.933 3.110 Vibration 2 0.659 1.773 1.777 Vibration 3 0.722 1.589 1.196 Vibration 4 0.827 1.318 0.739 Vibration 5 0.836 1.294 0.710 Q Log10(Q) Ln(Q) Total Bot 0.723802D-49 -49.140380 -113.149907 Total V=0 0.210672D+14 13.323606 30.678737 Vib (Bot) 0.210547D-61 -61.676650 -142.015735 Vib (Bot) 1 0.171191D+01 0.233481 0.537610 Vib (Bot) 2 0.803650D+00 -0.094933 -0.218591 Vib (Bot) 3 0.539558D+00 -0.267962 -0.617005 Vib (Bot) 4 0.359419D+00 -0.444398 -1.023265 Vib (Bot) 5 0.348312D+00 -0.458031 -1.054656 Vib (V=0) 0.612824D+01 0.787336 1.812908 Vib (V=0) 1 0.228343D+01 0.358588 0.825680 Vib (V=0) 2 0.144650D+01 0.160317 0.369144 Vib (V=0) 3 0.123561D+01 0.091882 0.211565 Vib (V=0) 4 0.111578D+01 0.047578 0.109552 Vib (V=0) 5 0.110936D+01 0.045073 0.103785 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117618D+06 5.070473 11.675195 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094815 -0.000079914 -0.000000146 2 1 -0.000010061 -0.000001655 0.000007788 3 1 0.000005060 0.000018241 -0.000004229 4 6 0.000052461 0.000031673 0.000015544 5 1 0.000002207 0.000006400 -0.000005243 6 1 0.000010761 0.000014333 0.000002609 7 6 -0.000020693 -0.000040527 -0.000012784 8 1 -0.000003244 -0.000015899 -0.000000943 9 6 0.000010794 0.000045052 -0.000011430 10 1 -0.000000852 -0.000004327 -0.000002659 11 1 -0.000006008 0.000005086 0.000001462 12 6 0.000061612 0.000058607 -0.000006121 13 1 0.000022024 -0.000009067 -0.000004183 14 6 -0.000047449 -0.000012799 0.000016901 15 1 0.000005502 -0.000022159 0.000001415 16 1 0.000012699 0.000006955 0.000002020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094815 RMS 0.000027565 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000077589 RMS 0.000016734 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00116 0.00302 0.00700 0.01599 0.01692 Eigenvalues --- 0.02778 0.03063 0.03094 0.03285 0.03378 Eigenvalues --- 0.03419 0.03961 0.04497 0.05969 0.06623 Eigenvalues --- 0.06832 0.07626 0.07642 0.07833 0.09214 Eigenvalues --- 0.09507 0.10802 0.10836 0.14155 0.15160 Eigenvalues --- 0.15895 0.24479 0.24782 0.25342 0.25396 Eigenvalues --- 0.25456 0.25485 0.25957 0.27119 0.27345 Eigenvalues --- 0.27975 0.32133 0.36331 0.36537 0.38199 Eigenvalues --- 0.43749 0.71687 Angle between quadratic step and forces= 75.85 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00044229 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08772 0.00000 0.00000 -0.00007 -0.00007 2.08765 R2 2.09203 -0.00001 0.00000 -0.00001 -0.00001 2.09202 R3 2.89978 0.00008 0.00000 0.00023 0.00023 2.90000 R4 2.90473 0.00001 0.00000 0.00008 0.00008 2.90481 R5 2.08769 -0.00001 0.00000 -0.00004 -0.00004 2.08765 R6 2.09201 0.00000 0.00000 0.00001 0.00001 2.09202 R7 2.90483 0.00000 0.00000 -0.00003 -0.00003 2.90481 R8 2.05700 -0.00002 0.00000 -0.00002 -0.00002 2.05698 R9 2.83633 -0.00005 0.00000 -0.00016 -0.00016 2.83618 R10 2.52655 -0.00004 0.00000 -0.00006 -0.00006 2.52649 R11 2.09852 0.00000 0.00000 -0.00001 -0.00001 2.09851 R12 2.09360 -0.00001 0.00000 -0.00002 -0.00002 2.09358 R13 2.05705 -0.00002 0.00000 -0.00007 -0.00007 2.05698 R14 2.83601 0.00006 0.00000 0.00017 0.00017 2.83618 R15 2.09363 -0.00001 0.00000 -0.00005 -0.00005 2.09358 R16 2.09853 -0.00001 0.00000 -0.00002 -0.00002 2.09851 A1 1.85584 0.00000 0.00000 0.00015 0.00015 1.85599 A2 1.92446 0.00003 0.00000 0.00019 0.00019 1.92465 A3 1.92137 0.00001 0.00000 0.00011 0.00011 1.92148 A4 1.91320 0.00000 0.00000 -0.00018 -0.00018 1.91302 A5 1.91201 0.00000 0.00000 -0.00018 -0.00018 1.91183 A6 1.93530 -0.00004 0.00000 -0.00009 -0.00009 1.93521 A7 1.92465 -0.00001 0.00000 0.00000 0.00000 1.92465 A8 1.91305 0.00000 0.00000 -0.00003 -0.00003 1.91302 A9 1.93502 0.00003 0.00000 0.00019 0.00019 1.93521 A10 1.85596 0.00001 0.00000 0.00003 0.00003 1.85599 A11 1.92145 -0.00001 0.00000 0.00003 0.00003 1.92148 A12 1.91207 -0.00002 0.00000 -0.00023 -0.00023 1.91183 A13 2.00588 -0.00002 0.00000 -0.00005 -0.00005 2.00583 A14 2.12342 -0.00001 0.00000 -0.00002 -0.00002 2.12340 A15 2.15377 0.00002 0.00000 0.00007 0.00007 2.15385 A16 1.96396 -0.00001 0.00000 -0.00023 -0.00023 1.96373 A17 1.91682 0.00000 0.00000 0.00002 0.00002 1.91684 A18 1.91456 0.00001 0.00000 0.00004 0.00004 1.91460 A19 1.89538 0.00001 0.00000 0.00015 0.00015 1.89553 A20 1.92051 0.00000 0.00000 0.00002 0.00002 1.92053 A21 1.84899 0.00000 0.00000 0.00002 0.00002 1.84901 A22 2.12350 -0.00002 0.00000 -0.00010 -0.00010 2.12340 A23 2.15378 0.00001 0.00000 0.00007 0.00007 2.15385 A24 2.00580 0.00001 0.00000 0.00003 0.00003 2.00583 A25 1.96359 0.00000 0.00000 0.00015 0.00015 1.96373 A26 1.91478 -0.00002 0.00000 -0.00018 -0.00018 1.91460 A27 1.91687 0.00001 0.00000 -0.00003 -0.00003 1.91684 A28 1.92039 0.00003 0.00000 0.00014 0.00014 1.92053 A29 1.89575 -0.00002 0.00000 -0.00022 -0.00022 1.89553 A30 1.84886 0.00001 0.00000 0.00015 0.00015 1.84901 D1 -0.98257 0.00000 0.00000 0.00023 0.00023 -0.98234 D2 1.05496 0.00000 0.00000 0.00025 0.00025 1.05520 D3 -3.11519 -0.00001 0.00000 0.00006 0.00006 -3.11513 D4 1.05478 0.00001 0.00000 0.00042 0.00042 1.05520 D5 3.09231 0.00002 0.00000 0.00044 0.00044 3.09275 D6 -1.07784 0.00001 0.00000 0.00025 0.00025 -1.07759 D7 -3.11515 -0.00001 0.00000 0.00002 0.00002 -3.11513 D8 -1.07762 0.00000 0.00000 0.00004 0.00004 -1.07759 D9 1.03541 -0.00001 0.00000 -0.00015 -0.00015 1.03526 D10 -2.90696 0.00001 0.00000 0.00064 0.00064 -2.90632 D11 1.23233 -0.00001 0.00000 0.00049 0.00049 1.23282 D12 -0.79309 -0.00001 0.00000 0.00043 0.00043 -0.79266 D13 1.34137 0.00001 0.00000 0.00050 0.00050 1.34187 D14 -0.80253 -0.00001 0.00000 0.00035 0.00035 -0.80218 D15 -2.82795 -0.00001 0.00000 0.00029 0.00029 -2.82766 D16 -0.77258 0.00003 0.00000 0.00090 0.00090 -0.77168 D17 -2.91648 0.00001 0.00000 0.00075 0.00075 -2.91573 D18 1.34129 0.00001 0.00000 0.00069 0.00069 1.34198 D19 -0.77110 0.00000 0.00000 -0.00058 -0.00058 -0.77168 D20 1.34251 0.00000 0.00000 -0.00053 -0.00053 1.34198 D21 -2.91525 0.00000 0.00000 -0.00048 -0.00048 -2.91573 D22 -2.90558 -0.00001 0.00000 -0.00073 -0.00073 -2.90632 D23 -0.79198 -0.00001 0.00000 -0.00068 -0.00068 -0.79266 D24 1.23344 0.00000 0.00000 -0.00062 -0.00062 1.23282 D25 1.34252 0.00000 0.00000 -0.00065 -0.00065 1.34187 D26 -2.82706 0.00000 0.00000 -0.00060 -0.00060 -2.82766 D27 -0.80164 0.00001 0.00000 -0.00055 -0.00055 -0.80218 D28 -2.88033 0.00000 0.00000 0.00064 0.00064 -2.87970 D29 1.27703 0.00000 0.00000 0.00065 0.00065 1.27768 D30 -0.73952 0.00000 0.00000 0.00054 0.00054 -0.73898 D31 0.27735 0.00000 0.00000 0.00058 0.00058 0.27793 D32 -1.84847 0.00000 0.00000 0.00059 0.00059 -1.84788 D33 2.41817 0.00000 0.00000 0.00048 0.00048 2.41865 D34 0.00835 0.00000 0.00000 0.00011 0.00011 0.00846 D35 3.13296 0.00000 0.00000 0.00001 0.00001 3.13297 D36 3.13280 0.00000 0.00000 0.00018 0.00018 3.13297 D37 -0.02578 0.00000 0.00000 0.00008 0.00008 -0.02570 D38 0.27869 0.00000 0.00000 -0.00076 -0.00076 0.27793 D39 2.41943 0.00000 0.00000 -0.00079 -0.00079 2.41865 D40 -1.84721 0.00001 0.00000 -0.00066 -0.00066 -1.84788 D41 -2.87885 0.00000 0.00000 -0.00085 -0.00085 -2.87970 D42 -0.73810 -0.00001 0.00000 -0.00088 -0.00088 -0.73898 D43 1.27844 0.00000 0.00000 -0.00076 -0.00076 1.27768 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001542 0.001800 YES RMS Displacement 0.000442 0.001200 YES Predicted change in Energy=-7.068156D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1048 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1071 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5345 -DE/DX = 0.0001 ! ! R4 R(1,14) 1.5371 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1048 -DE/DX = 0.0 ! ! R6 R(4,6) 1.107 -DE/DX = 0.0 ! ! R7 R(4,9) 1.5372 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0885 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5009 -DE/DX = -0.0001 ! ! R10 R(7,12) 1.337 -DE/DX = 0.0 ! ! R11 R(9,10) 1.1105 -DE/DX = 0.0 ! ! R12 R(9,11) 1.1079 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0885 -DE/DX = 0.0 ! ! R14 R(12,14) 1.5007 -DE/DX = 0.0001 ! ! R15 R(14,15) 1.1079 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1105 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.3319 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.2632 -DE/DX = 0.0 ! ! A3 A(2,1,14) 110.0863 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.6181 -DE/DX = 0.0 ! ! A5 A(3,1,14) 109.5503 -DE/DX = 0.0 ! ! A6 A(4,1,14) 110.8845 -DE/DX = 0.0 ! ! A7 A(1,4,5) 110.2743 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.6098 -DE/DX = 0.0 ! ! A9 A(1,4,9) 110.8684 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.3388 -DE/DX = 0.0 ! ! A11 A(5,4,9) 110.0907 -DE/DX = 0.0 ! ! A12 A(6,4,9) 109.5533 -DE/DX = 0.0 ! ! A13 A(8,7,9) 114.9283 -DE/DX = 0.0 ! ! A14 A(8,7,12) 121.6631 -DE/DX = 0.0 ! ! A15 A(9,7,12) 123.402 -DE/DX = 0.0 ! ! A16 A(4,9,7) 112.5266 -DE/DX = 0.0 ! ! A17 A(4,9,10) 109.8257 -DE/DX = 0.0 ! ! A18 A(4,9,11) 109.6965 -DE/DX = 0.0 ! ! A19 A(7,9,10) 108.5975 -DE/DX = 0.0 ! ! A20 A(7,9,11) 110.0372 -DE/DX = 0.0 ! ! A21 A(10,9,11) 105.9392 -DE/DX = 0.0 ! ! A22 A(7,12,13) 121.6674 -DE/DX = 0.0 ! ! A23 A(7,12,14) 123.4023 -DE/DX = 0.0 ! ! A24 A(13,12,14) 114.9238 -DE/DX = 0.0 ! ! A25 A(1,14,12) 112.5053 -DE/DX = 0.0 ! ! A26 A(1,14,15) 109.7089 -DE/DX = 0.0 ! ! A27 A(1,14,16) 109.8285 -DE/DX = 0.0 ! ! A28 A(12,14,15) 110.0302 -DE/DX = 0.0 ! ! A29 A(12,14,16) 108.6187 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.9319 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -56.2973 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 60.4446 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) -178.4874 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 60.4347 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 177.1765 -DE/DX = 0.0 ! ! D6 D(3,1,4,9) -61.7555 -DE/DX = 0.0 ! ! D7 D(14,1,4,5) -178.4851 -DE/DX = 0.0 ! ! D8 D(14,1,4,6) -61.7433 -DE/DX = 0.0 ! ! D9 D(14,1,4,9) 59.3247 -DE/DX = 0.0 ! ! D10 D(2,1,14,12) -166.5563 -DE/DX = 0.0 ! ! D11 D(2,1,14,15) 70.6073 -DE/DX = 0.0 ! ! D12 D(2,1,14,16) -45.4407 -DE/DX = 0.0 ! ! D13 D(3,1,14,12) 76.8549 -DE/DX = 0.0 ! ! D14 D(3,1,14,15) -45.9815 -DE/DX = 0.0 ! ! D15 D(3,1,14,16) -162.0295 -DE/DX = 0.0 ! ! D16 D(4,1,14,12) -44.2653 -DE/DX = 0.0 ! ! D17 D(4,1,14,15) -167.1018 -DE/DX = 0.0 ! ! D18 D(4,1,14,16) 76.8503 -DE/DX = 0.0 ! ! D19 D(1,4,9,7) -44.1806 -DE/DX = 0.0 ! ! D20 D(1,4,9,10) 76.9202 -DE/DX = 0.0 ! ! D21 D(1,4,9,11) -167.0318 -DE/DX = 0.0 ! ! D22 D(5,4,9,7) -166.4777 -DE/DX = 0.0 ! ! D23 D(5,4,9,10) -45.3769 -DE/DX = 0.0 ! ! D24 D(5,4,9,11) 70.6711 -DE/DX = 0.0 ! ! D25 D(6,4,9,7) 76.9208 -DE/DX = 0.0 ! ! D26 D(6,4,9,10) -161.9783 -DE/DX = 0.0 ! ! D27 D(6,4,9,11) -45.9304 -DE/DX = 0.0 ! ! D28 D(8,7,9,4) -165.031 -DE/DX = 0.0 ! ! D29 D(8,7,9,10) 73.1683 -DE/DX = 0.0 ! ! D30 D(8,7,9,11) -42.3712 -DE/DX = 0.0 ! ! D31 D(12,7,9,4) 15.8911 -DE/DX = 0.0 ! ! D32 D(12,7,9,10) -105.9095 -DE/DX = 0.0 ! ! D33 D(12,7,9,11) 138.5509 -DE/DX = 0.0 ! ! D34 D(8,7,12,13) 0.4784 -DE/DX = 0.0 ! ! D35 D(8,7,12,14) 179.5054 -DE/DX = 0.0 ! ! D36 D(9,7,12,13) 179.496 -DE/DX = 0.0 ! ! D37 D(9,7,12,14) -1.477 -DE/DX = 0.0 ! ! D38 D(7,12,14,1) 15.9675 -DE/DX = 0.0 ! ! D39 D(7,12,14,15) 138.6234 -DE/DX = 0.0 ! ! D40 D(7,12,14,16) -105.8376 -DE/DX = 0.0 ! ! D41 D(13,12,14,1) -164.9457 -DE/DX = 0.0 ! ! D42 D(13,12,14,15) -42.2898 -DE/DX = 0.0 ! ! 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