Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8864. 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 17-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Butadiene + Ethene\bot h_initial_irc_TS_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.23333 -0.70602 -0.28081 H -1.81929 -1.22357 -1.03987 C -0.35242 -1.41035 0.51398 H -0.23833 -2.48073 0.40516 H -0.03711 -1.04024 1.48457 C -1.23391 0.70508 -0.28081 H -1.82029 1.22214 -1.03988 C -0.3536 1.41014 0.51398 H -0.03789 1.04028 1.48452 H -0.24029 2.48058 0.40509 C 1.48279 0.69141 -0.24978 H 1.31892 1.24361 -1.16729 H 2.01007 1.24773 0.51503 C 1.48329 -0.69034 -0.24974 H 2.01108 -1.2462 0.51506 H 1.31989 -1.24269 -1.16725 Add virtual bond connecting atoms C11 and C8 Dist= 4.00D+00. Add virtual bond connecting atoms C14 and C3 Dist= 4.00D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3798 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4111 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0819 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0856 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.1146 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0897 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.3798 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0856 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0819 calculate D2E/DX2 analytically ! ! R11 R(8,11) 2.1148 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0833 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0828 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3818 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0828 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0833 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.1409 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.3422 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.7125 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.9577 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.764 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 99.9268 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.366 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 102.0633 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 87.4019 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.3419 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 120.7129 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 120.141 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 121.7662 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 120.9593 calculate D2E/DX2 analytically ! ! A15 A(6,8,11) 99.923 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 113.3669 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 87.3954 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 102.0616 calculate D2E/DX2 analytically ! ! A19 A(8,11,12) 90.0735 calculate D2E/DX2 analytically ! ! A20 A(8,11,13) 89.6078 calculate D2E/DX2 analytically ! ! A21 A(8,11,14) 109.8865 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.2047 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.6505 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.9027 calculate D2E/DX2 analytically ! ! A25 A(3,14,11) 109.889 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 89.6134 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 90.0772 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.9003 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.6489 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.204 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.7021 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -156.9595 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) 109.9317 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -170.2618 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 33.4808 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) -59.628 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -169.7447 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,7) 169.7436 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,8) -0.0011 calculate D2E/DX2 analytically ! ! D11 D(1,3,14,11) 52.0715 calculate D2E/DX2 analytically ! ! D12 D(1,3,14,15) 175.0068 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,16) -70.7892 calculate D2E/DX2 analytically ! ! D14 D(4,3,14,11) 176.9207 calculate D2E/DX2 analytically ! ! D15 D(4,3,14,15) -60.1441 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,16) 54.06 calculate D2E/DX2 analytically ! ! D17 D(5,3,14,11) -69.7336 calculate D2E/DX2 analytically ! ! D18 D(5,3,14,15) 53.2017 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,16) 167.4058 calculate D2E/DX2 analytically ! ! D20 D(1,6,8,9) -33.474 calculate D2E/DX2 analytically ! ! D21 D(1,6,8,10) 170.2549 calculate D2E/DX2 analytically ! ! D22 D(1,6,8,11) 59.6252 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) 156.9652 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) 0.6941 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,11) -109.9356 calculate D2E/DX2 analytically ! ! D26 D(6,8,11,12) 70.7885 calculate D2E/DX2 analytically ! ! D27 D(6,8,11,13) -175.0068 calculate D2E/DX2 analytically ! ! D28 D(6,8,11,14) -52.0719 calculate D2E/DX2 analytically ! ! D29 D(9,8,11,12) -167.4056 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,13) -53.2009 calculate D2E/DX2 analytically ! ! D31 D(9,8,11,14) 69.7341 calculate D2E/DX2 analytically ! ! D32 D(10,8,11,12) -54.0604 calculate D2E/DX2 analytically ! ! D33 D(10,8,11,13) 60.1443 calculate D2E/DX2 analytically ! ! D34 D(10,8,11,14) -176.9207 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,3) 0.0003 calculate D2E/DX2 analytically ! ! D36 D(8,11,14,15) -102.0142 calculate D2E/DX2 analytically ! ! D37 D(8,11,14,16) 102.4766 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,3) -102.4704 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 155.515 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.0059 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,3) 102.0073 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) -0.0073 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -155.5165 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.233330 -0.706019 -0.280811 2 1 0 -1.819291 -1.223565 -1.039872 3 6 0 -0.352418 -1.410352 0.513979 4 1 0 -0.238329 -2.480726 0.405157 5 1 0 -0.037105 -1.040237 1.484565 6 6 0 -1.233906 0.705083 -0.280814 7 1 0 -1.820292 1.222143 -1.039880 8 6 0 -0.353598 1.410139 0.513977 9 1 0 -0.037894 1.040277 1.484523 10 1 0 -0.240286 2.480583 0.405094 11 6 0 1.482795 0.691415 -0.249781 12 1 0 1.318918 1.243608 -1.167289 13 1 0 2.010072 1.247728 0.515025 14 6 0 1.483287 -0.690342 -0.249738 15 1 0 2.011076 -1.246198 0.515063 16 1 0 1.319893 -1.242686 -1.167252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089669 0.000000 3 C 1.379776 2.145008 0.000000 4 H 2.147129 2.483547 1.081924 0.000000 5 H 2.158520 3.095574 1.085562 1.811249 0.000000 6 C 1.411102 2.153724 2.425651 3.407508 2.755910 7 H 2.153722 2.445708 3.391041 4.278081 3.830267 8 C 2.425642 3.391032 2.820491 3.894093 2.654534 9 H 2.755907 3.830264 2.654518 3.688179 2.080514 10 H 3.407497 4.278072 3.894073 4.961309 3.688186 11 C 3.054688 3.898098 2.892881 3.667927 2.883864 12 H 3.331795 3.993937 3.558585 4.332236 3.753275 13 H 3.869126 4.815497 3.556227 4.355313 3.219585 14 C 2.716840 3.437391 2.114590 2.568720 2.332772 15 H 3.383989 4.134011 2.369188 2.568260 2.275390 16 H 2.755492 3.141825 2.377241 2.536389 2.985726 6 7 8 9 10 6 C 0.000000 7 H 1.089670 0.000000 8 C 1.379760 2.144995 0.000000 9 H 2.158521 3.095582 1.085554 0.000000 10 H 2.147126 2.483554 1.081917 1.811246 0.000000 11 C 2.716913 3.437486 2.114765 2.332812 2.568850 12 H 2.755496 3.141868 2.377330 2.985697 2.536457 13 H 3.383965 4.134014 2.369243 2.275330 2.568293 14 C 3.054720 3.898148 2.892996 2.883868 3.668007 15 H 3.869215 4.815593 3.556376 3.219643 4.355413 16 H 3.331886 3.994041 3.558733 3.753321 4.332339 11 12 13 14 15 11 C 0.000000 12 H 1.083325 0.000000 13 H 1.082790 1.818761 0.000000 14 C 1.381757 2.146877 2.149065 0.000000 15 H 2.149049 3.083590 2.493926 1.082801 0.000000 16 H 2.146867 2.486294 3.083596 1.083334 1.818772 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 1.259933 0.706029 -0.285072 2 1 0 1.845894 1.223575 -1.044133 3 6 0 0.379022 1.410362 0.509718 4 1 0 0.264933 2.480736 0.400896 5 1 0 0.063708 1.040247 1.480304 6 6 0 1.260509 -0.705073 -0.285075 7 1 0 1.846895 -1.222133 -1.044141 8 6 0 0.380201 -1.410129 0.509716 9 1 0 0.064497 -1.040267 1.480262 10 1 0 0.266888 -2.480573 0.400833 11 6 0 -1.456192 -0.691404 -0.254042 12 1 0 -1.292315 -1.243597 -1.171550 13 1 0 -1.983469 -1.247717 0.510764 14 6 0 -1.456684 0.690353 -0.253999 15 1 0 -1.984473 1.246209 0.510802 16 1 0 -1.293290 1.242697 -1.171513 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991943 3.8662949 2.4557042 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.380928909031 1.334201138339 -0.538708008154 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 3.488235038000 2.312220983530 -1.973125416308 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 0.716246909751 2.665198149859 0.963227425002 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 0.500650595243 4.687911938931 0.757583647769 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 H5 Shell 5 S 6 bf 11 - 11 0.120391468762 1.965782353743 2.797369153415 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 C6 Shell 6 SP 6 bf 12 - 15 2.382016534020 -1.332395187578 -0.538713677332 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 3.490125168057 -2.309497338085 -1.973140534117 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 0.718475073101 -2.664757401126 0.963223645550 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 0.121881198740 -1.965819322370 2.797289784918 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 0.504345775221 -4.687603332878 0.757464595023 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 -2.751804332613 -1.306564760360 -0.480069806251 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 -2.442122018599 -2.350058402414 -2.213908650982 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 -3.748213796750 -2.357843654196 0.965204078537 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 -2.752733238434 1.304577552136 -0.479988548027 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 -3.750109566693 2.354993482097 0.965275888130 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 -2.443962991120 2.348356344015 -2.213838731115 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0476086118 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) = 0.112860179544 A.U. after 15 cycles NFock= 14 Conv=0.74D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.16D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.75D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.05D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.63D-07 Max=5.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.16D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.30D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.64D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75185 1 1 C 1S 0.42076 -0.30399 0.28788 -0.26962 -0.18320 2 1PX -0.08916 -0.01589 -0.08319 -0.14997 -0.01597 3 1PY -0.06855 0.06947 0.20461 0.20388 -0.12116 4 1PZ 0.05899 -0.01161 0.06470 0.17738 -0.00872 5 2 H 1S 0.13872 -0.12361 0.13521 -0.18306 -0.11910 6 3 C 1S 0.34936 -0.08924 0.47059 0.36867 -0.04136 7 1PX 0.04150 -0.11786 0.05604 -0.05851 -0.16481 8 1PY -0.09844 0.03977 0.01115 0.08492 0.02301 9 1PZ -0.05784 0.03546 -0.05757 0.12103 0.05067 10 4 H 1S 0.12145 -0.01625 0.22681 0.21651 0.00734 11 5 H 1S 0.16153 -0.00772 0.17524 0.23629 0.03394 12 6 C 1S 0.42076 -0.30409 -0.28779 -0.26961 0.18321 13 1PX -0.08921 -0.01580 0.08303 -0.14980 0.01608 14 1PY 0.06848 -0.06941 0.20470 -0.20401 -0.12114 15 1PZ 0.05900 -0.01163 -0.06469 0.17738 0.00870 16 7 H 1S 0.13872 -0.12365 -0.13517 -0.18305 0.11913 17 8 C 1S 0.34935 -0.08940 -0.47057 0.36869 0.04133 18 1PX 0.04143 -0.11783 -0.05601 -0.05844 0.16478 19 1PY 0.09847 -0.03987 0.01111 -0.08497 0.02314 20 1PZ -0.05785 0.03548 0.05756 0.12102 -0.05070 21 9 H 1S 0.16153 -0.00778 -0.17524 0.23629 -0.03398 22 10 H 1S 0.12145 -0.01633 -0.22680 0.21652 -0.00736 23 11 C 1S 0.27705 0.50615 -0.11945 -0.12804 -0.40899 24 1PX 0.04591 -0.04491 -0.03284 0.05741 0.03684 25 1PY 0.06288 0.14401 0.08513 -0.08312 0.27845 26 1PZ 0.01256 -0.00509 -0.01092 0.06220 0.00319 27 12 H 1S 0.11893 0.19661 -0.08211 -0.05943 -0.27195 28 13 H 1S 0.11321 0.21067 -0.07937 -0.01905 -0.28971 29 14 C 1S 0.27706 0.50619 0.11928 -0.12799 0.40900 30 1PX 0.04596 -0.04480 0.03281 0.05736 -0.03707 31 1PY -0.06284 -0.14402 0.08521 0.08319 0.27841 32 1PZ 0.01256 -0.00510 0.01093 0.06221 -0.00319 33 15 H 1S 0.11321 0.21070 0.07929 -0.01903 0.28970 34 16 H 1S 0.11893 0.19664 0.08205 -0.05941 0.27195 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51234 1 1 C 1S 0.28060 0.00137 0.02507 -0.01990 -0.01976 2 1PX 0.07039 0.13010 0.20768 0.18659 0.14022 3 1PY 0.16666 0.29728 -0.03792 -0.28604 0.05535 4 1PZ -0.11741 -0.23164 -0.13232 -0.16009 -0.07080 5 2 H 1S 0.25962 0.24391 0.13832 0.04719 0.10221 6 3 C 1S -0.23980 0.06010 -0.00923 -0.00422 0.02879 7 1PX 0.14993 0.01535 -0.08315 -0.24092 -0.00975 8 1PY -0.11911 0.34623 0.09870 0.04807 0.04889 9 1PZ -0.25303 -0.15536 0.15883 0.30681 0.14792 10 4 H 1S -0.18741 0.26314 0.05771 0.03526 0.03379 11 5 H 1S -0.24393 -0.14805 0.10463 0.23684 0.10537 12 6 C 1S -0.28060 0.00138 0.02505 -0.01989 -0.01980 13 1PX -0.07052 0.13034 0.20764 0.18636 0.14035 14 1PY 0.16660 -0.29718 0.03809 0.28619 -0.05524 15 1PZ 0.11740 -0.23165 -0.13232 -0.16010 -0.07092 16 7 H 1S -0.25961 0.24392 0.13831 0.04721 0.10229 17 8 C 1S 0.23981 0.06010 -0.00922 -0.00423 0.02876 18 1PX -0.14985 0.01562 -0.08308 -0.24089 -0.00977 19 1PY -0.11924 -0.34621 -0.09877 -0.04825 -0.04920 20 1PZ 0.25302 -0.15538 0.15882 0.30682 0.14783 21 9 H 1S 0.24393 -0.14806 0.10463 0.23686 0.10524 22 10 H 1S 0.18742 0.26313 0.05772 0.03525 0.03400 23 11 C 1S -0.14380 0.01036 -0.00305 -0.02075 0.02208 24 1PX 0.03180 -0.00557 -0.20019 0.10991 0.11551 25 1PY 0.09368 -0.09574 -0.04474 -0.19078 0.56142 26 1PZ 0.04971 -0.13629 0.42616 -0.22204 -0.02992 27 12 H 1S -0.12474 0.11915 -0.24208 0.19875 -0.17004 28 13 H 1S -0.07766 -0.02116 0.28216 -0.07456 -0.25522 29 14 C 1S 0.14380 0.01033 -0.00305 -0.02074 0.02208 30 1PX -0.03188 -0.00563 -0.20023 0.10976 0.11593 31 1PY 0.09364 0.09573 0.04458 0.19087 -0.56133 32 1PZ -0.04974 -0.13628 0.42616 -0.22201 -0.02991 33 15 H 1S 0.07764 -0.02118 0.28216 -0.07455 -0.25519 34 16 H 1S 0.12475 0.11914 -0.24208 0.19874 -0.17007 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 1 1 C 1S -0.06368 0.02321 -0.06554 0.04696 -0.02028 2 1PX 0.14284 0.28497 -0.25068 0.04251 -0.14718 3 1PY 0.00415 0.18499 -0.02518 -0.38706 0.00533 4 1PZ -0.20133 0.27585 0.20716 0.19844 0.13755 5 2 H 1S 0.12698 0.05492 -0.27252 -0.22249 -0.16190 6 3 C 1S -0.05073 -0.00711 0.05267 0.00573 0.01051 7 1PX -0.08767 0.31277 0.11434 0.07413 0.10596 8 1PY 0.48467 -0.04626 0.01135 0.32995 0.05694 9 1PZ -0.11757 0.22679 -0.29432 -0.03735 -0.23677 10 4 H 1S 0.34735 -0.08505 0.05364 0.26970 0.06256 11 5 H 1S -0.18666 0.09163 -0.20030 -0.15849 -0.18452 12 6 C 1S 0.06367 0.02297 0.06561 0.04696 0.02028 13 1PX -0.14272 0.28428 0.25168 0.04220 0.14716 14 1PY 0.00396 -0.18466 -0.02564 0.38709 0.00543 15 1PZ 0.20133 0.27651 -0.20622 0.19841 -0.13756 16 7 H 1S -0.12691 0.05401 0.27272 -0.22246 0.16191 17 8 C 1S 0.05075 -0.00692 -0.05270 0.00574 -0.01051 18 1PX 0.08732 0.31307 -0.11329 0.07434 -0.10600 19 1PY 0.48471 0.04641 0.01144 -0.32988 0.05686 20 1PZ 0.11769 0.22576 0.29510 -0.03735 0.23675 21 9 H 1S 0.18672 0.09090 0.20062 -0.15848 0.18451 22 10 H 1S -0.34735 -0.08483 -0.05395 0.26969 -0.06257 23 11 C 1S 0.02237 0.01005 -0.00107 0.00358 -0.00034 24 1PX -0.00026 -0.30301 -0.11967 -0.16845 0.15852 25 1PY -0.00336 -0.03427 0.00173 0.10860 0.00103 26 1PZ 0.04545 -0.19001 0.26951 -0.04926 -0.37577 27 12 H 1S -0.02452 0.09203 -0.19963 -0.03133 0.27943 28 13 H 1S 0.03490 0.02464 0.20548 -0.00884 -0.28239 29 14 C 1S -0.02235 0.01004 0.00111 0.00357 0.00033 30 1PX 0.00029 -0.30349 0.11865 -0.16838 -0.15853 31 1PY -0.00370 0.03406 0.00194 -0.10872 0.00089 32 1PZ -0.04549 -0.18910 -0.27013 -0.04929 0.37579 33 15 H 1S -0.03505 0.02537 -0.20540 -0.00884 0.28240 34 16 H 1S 0.02442 0.09137 0.19993 -0.03131 -0.27944 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03066 0.09826 1 1 C 1S 0.00052 0.00637 -0.00426 0.01677 -0.05369 2 1PX -0.20481 0.34285 -0.22908 0.34348 -0.30368 3 1PY -0.03527 0.02216 -0.04745 0.00939 -0.00302 4 1PZ -0.25261 0.29793 -0.20921 0.29238 -0.29854 5 2 H 1S 0.05370 -0.00692 -0.03355 -0.01101 0.00100 6 3 C 1S 0.05732 -0.04476 -0.08130 -0.01827 -0.04928 7 1PX -0.46773 0.03752 0.47975 -0.02986 0.34798 8 1PY -0.16005 0.03905 0.14488 0.00653 0.09837 9 1PZ -0.26459 -0.04121 0.28363 -0.02130 0.17993 10 4 H 1S -0.04128 0.00892 0.00710 -0.00186 -0.02129 11 5 H 1S 0.00612 -0.09709 0.01208 -0.07276 0.01733 12 6 C 1S -0.00045 0.00637 -0.00424 -0.01678 0.05368 13 1PX 0.20831 0.34077 -0.22867 -0.34382 0.30367 14 1PY -0.03529 -0.02153 0.04725 0.00918 -0.00276 15 1PZ 0.25561 0.29537 -0.20883 -0.29267 0.29852 16 7 H 1S -0.05378 -0.00638 -0.03356 0.01095 -0.00101 17 8 C 1S -0.05774 -0.04417 -0.08129 0.01815 0.04924 18 1PX 0.46825 0.03288 0.47987 0.03057 -0.34797 19 1PY -0.16010 -0.03743 -0.14454 0.00633 0.09808 20 1PZ 0.26420 -0.04385 0.28364 0.02173 -0.17989 21 9 H 1S -0.00711 -0.09701 0.01196 0.07276 -0.01733 22 10 H 1S 0.04137 0.00852 0.00708 0.00185 0.02130 23 11 C 1S 0.02593 0.07498 0.04541 -0.07007 -0.05847 24 1PX -0.21561 0.47843 0.21455 -0.48702 -0.34848 25 1PY -0.02328 -0.09971 -0.04213 0.07008 0.05618 26 1PZ -0.10804 0.18632 0.09102 -0.19693 -0.14646 27 12 H 1S 0.07579 0.02313 0.04272 0.03130 0.00195 28 13 H 1S 0.05224 0.00982 0.04852 0.04308 -0.00079 29 14 C 1S -0.02518 0.07526 0.04532 0.07017 0.05850 30 1PX 0.22037 0.47613 0.21374 0.48726 0.34849 31 1PY -0.02212 0.10029 0.04218 0.07051 0.05646 32 1PZ 0.10989 0.18523 0.09071 0.19706 0.14649 33 15 H 1S -0.05215 0.01034 0.04859 -0.04303 0.00080 34 16 H 1S -0.07556 0.02387 0.04278 -0.03125 -0.00194 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S -0.14338 0.07219 0.00624 0.02408 -0.24208 2 1PX -0.05742 -0.29673 -0.00661 -0.00118 0.07240 3 1PY 0.56921 0.06210 -0.03704 0.01720 -0.15064 4 1PZ 0.04740 0.29519 -0.00634 0.00458 -0.06974 5 2 H 1S -0.11075 0.31074 0.01451 -0.02075 0.16611 6 3 C 1S -0.03957 -0.14403 0.02922 -0.01864 0.14542 7 1PX -0.13016 -0.22025 0.00107 -0.00921 0.10958 8 1PY 0.22589 0.08917 0.00194 0.03997 -0.40398 9 1PZ 0.02706 0.31193 0.00552 -0.01830 0.07986 10 4 H 1S -0.24692 0.04559 -0.02660 -0.02826 0.29821 11 5 H 1S 0.07517 -0.20590 -0.01956 0.03861 -0.28605 12 6 C 1S 0.14340 0.07211 -0.00624 0.02409 -0.24189 13 1PX 0.05690 -0.29664 0.00663 -0.00117 0.07217 14 1PY 0.56924 -0.06244 -0.03702 -0.01726 0.15075 15 1PZ -0.04735 0.29519 0.00634 0.00459 -0.06967 16 7 H 1S 0.11079 0.31074 -0.01450 -0.02077 0.16609 17 8 C 1S 0.03955 -0.14401 -0.02919 -0.01869 0.14532 18 1PX 0.12994 -0.22018 -0.00107 -0.00918 0.10916 19 1PY 0.22595 -0.08938 0.00193 -0.03997 0.40400 20 1PZ -0.02699 0.31188 -0.00550 -0.01830 0.07998 21 9 H 1S -0.07520 -0.20586 0.01953 0.03863 -0.28608 22 10 H 1S 0.24691 0.04553 0.02656 -0.02820 0.29825 23 11 C 1S 0.01088 0.00309 0.20521 -0.02477 0.01621 24 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0.25296 0.01889 28 13 H 1S 0.00310 -0.07167 -0.07824 0.40768 -0.02325 29 14 C 1S 0.00713 -0.08899 0.09923 0.47083 0.02673 30 1PX -0.01920 0.03851 -0.02254 -0.13200 0.00500 31 1PY -0.00768 0.02378 0.06788 -0.03109 -0.04028 32 1PZ -0.00274 -0.01452 -0.01959 0.06230 -0.02915 33 15 H 1S -0.00312 0.07168 -0.07822 -0.40776 0.02330 34 16 H 1S -0.00438 0.03597 -0.10353 -0.25309 -0.01882 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S -0.29825 0.01268 0.01757 0.06276 2 1PX -0.06798 -0.01023 0.03859 0.19795 3 1PY -0.24339 -0.02370 0.01503 0.05215 4 1PZ 0.12821 0.01394 -0.02874 -0.26128 5 2 H 1S 0.39639 0.01085 -0.05142 -0.28375 6 3 C 1S 0.09234 -0.00099 0.10178 0.31163 7 1PX 0.12657 -0.00473 -0.04619 -0.02340 8 1PY 0.14317 0.02436 -0.01135 -0.08962 9 1PZ -0.22869 -0.01033 0.05696 0.17357 10 4 H 1S -0.19904 -0.02449 -0.06164 -0.10417 11 5 H 1S 0.17199 0.01574 -0.12845 -0.38431 12 6 C 1S -0.29816 -0.01263 0.01757 -0.06276 13 1PX -0.06818 0.01038 0.03847 -0.19802 14 1PY 0.24351 -0.02373 -0.01489 0.05198 15 1PZ 0.12822 -0.01404 -0.02857 0.26130 16 7 H 1S 0.39640 -0.01101 -0.05123 0.28377 17 8 C 1S 0.09246 0.00133 0.10167 -0.31171 18 1PX 0.12668 0.00456 -0.04621 0.02352 19 1PY -0.14327 0.02441 0.01119 -0.08962 20 1PZ -0.22876 0.01051 0.05687 -0.17361 21 9 H 1S 0.17203 -0.01617 -0.12827 0.38442 22 10 H 1S -0.19930 0.02429 -0.06170 0.10421 23 11 C 1S -0.04509 0.10700 -0.35943 0.06483 24 1PX 0.00376 0.16410 0.05191 0.01037 25 1PY 0.03321 0.00578 0.27297 -0.01623 26 1PZ 0.00745 -0.45111 0.04822 0.00112 27 12 H 1S 0.04563 -0.42574 0.37497 -0.05675 28 13 H 1S 0.04085 0.27163 0.33103 -0.05600 29 14 C 1S -0.04504 -0.10818 -0.35898 -0.06472 30 1PX 0.00378 -0.16390 0.05264 -0.01037 31 1PY -0.03319 0.00475 -0.27290 -0.01615 32 1PZ 0.00747 0.45122 0.04677 -0.00114 33 15 H 1S 0.04079 -0.27050 0.33179 0.05589 34 16 H 1S 0.04560 0.42691 0.37351 0.05663 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10056 2 1PX 0.05277 1.00954 3 1PY 0.02901 0.02694 0.99311 4 1PZ -0.03461 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0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86250 17 8 C 1S 0.00000 1.12397 18 1PX 0.00000 0.00000 0.98520 19 1PY 0.00000 0.00000 0.00000 1.08812 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07116 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85079 22 10 H 1S 0.00000 0.86534 23 11 C 1S 0.00000 0.00000 1.11900 24 1PX 0.00000 0.00000 0.00000 1.02285 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02276 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11572 27 12 H 1S 0.00000 0.85614 28 13 H 1S 0.00000 0.00000 0.86255 29 14 C 1S 0.00000 0.00000 0.00000 1.11900 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02285 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02275 32 1PZ 0.00000 1.11572 33 15 H 1S 0.00000 0.00000 0.86255 34 16 H 1S 0.00000 0.00000 0.00000 0.85614 Gross orbital populations: 1 1 1 C 1S 1.10056 2 1PX 1.00954 3 1PY 0.99311 4 1PZ 1.05071 5 2 H 1S 0.86250 6 3 C 1S 1.12397 7 1PX 0.98517 8 1PY 1.08813 9 1PZ 1.07115 10 4 H 1S 0.86534 11 5 H 1S 0.85080 12 6 C 1S 1.10056 13 1PX 1.00958 14 1PY 0.99306 15 1PZ 1.05069 16 7 H 1S 0.86250 17 8 C 1S 1.12397 18 1PX 0.98520 19 1PY 1.08812 20 1PZ 1.07116 21 9 H 1S 0.85079 22 10 H 1S 0.86534 23 11 C 1S 1.11900 24 1PX 1.02285 25 1PY 1.02276 26 1PZ 1.11572 27 12 H 1S 0.85614 28 13 H 1S 0.86255 29 14 C 1S 1.11900 30 1PX 1.02285 31 1PY 1.02275 32 1PZ 1.11572 33 15 H 1S 0.86255 34 16 H 1S 0.85614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153924 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862496 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.268422 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.865343 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850796 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153893 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862498 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268454 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850794 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865339 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280335 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856143 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862551 0.000000 0.000000 0.000000 14 C 0.000000 4.280317 0.000000 0.000000 15 H 0.000000 0.000000 0.862551 0.000000 16 H 0.000000 0.000000 0.000000 0.856144 Mulliken charges: 1 1 C -0.153924 2 H 0.137504 3 C -0.268422 4 H 0.134657 5 H 0.149204 6 C -0.153893 7 H 0.137502 8 C -0.268454 9 H 0.149206 10 H 0.134661 11 C -0.280335 12 H 0.143857 13 H 0.137449 14 C -0.280317 15 H 0.137449 16 H 0.143856 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016420 3 C 0.015439 6 C -0.016391 8 C 0.015414 11 C 0.000970 14 C 0.000988 APT charges: 1 1 C -0.153924 2 H 0.137504 3 C -0.268422 4 H 0.134657 5 H 0.149204 6 C -0.153893 7 H 0.137502 8 C -0.268454 9 H 0.149206 10 H 0.134661 11 C -0.280335 12 H 0.143857 13 H 0.137449 14 C -0.280317 15 H 0.137449 16 H 0.143856 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016420 3 C 0.015439 6 C -0.016391 8 C 0.015414 11 C 0.000970 14 C 0.000988 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5318 Y= -0.0001 Z= 0.1478 Tot= 0.5519 N-N= 1.440476086118D+02 E-N=-2.461451487995D+02 KE=-2.102709683218D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057665 -1.075212 2 O -0.952670 -0.971434 3 O -0.926218 -0.941263 4 O -0.805963 -0.818324 5 O -0.751845 -0.777569 6 O -0.656491 -0.680201 7 O -0.619264 -0.613091 8 O -0.588258 -0.586491 9 O -0.530474 -0.499584 10 O -0.512344 -0.489807 11 O -0.501745 -0.505152 12 O -0.462293 -0.453824 13 O -0.461050 -0.480589 14 O -0.440219 -0.447709 15 O -0.429248 -0.457706 16 O -0.327550 -0.360862 17 O -0.325327 -0.354728 18 V 0.017324 -0.260067 19 V 0.030664 -0.254563 20 V 0.098264 -0.218325 21 V 0.184948 -0.168039 22 V 0.193658 -0.188132 23 V 0.209697 -0.151705 24 V 0.210097 -0.237065 25 V 0.216292 -0.211600 26 V 0.218228 -0.178891 27 V 0.224918 -0.243708 28 V 0.229013 -0.244548 29 V 0.234956 -0.245858 30 V 0.238252 -0.189013 31 V 0.239729 -0.207082 32 V 0.244454 -0.201746 33 V 0.244616 -0.228607 34 V 0.249277 -0.209640 Total kinetic energy from orbitals=-2.102709683218D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.482 -0.002 60.149 -7.640 -0.003 24.971 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 -0.000004335 0.000008934 -0.000004335 2 1 -0.000000606 -0.000000020 0.000000828 3 6 0.000010125 0.000000412 0.000001197 4 1 0.000000070 -0.000000118 -0.000000067 5 1 -0.000000969 -0.000000607 0.000000674 6 6 -0.000008445 -0.000012407 -0.000007550 7 1 -0.000000858 0.000000067 0.000000447 8 6 0.000020892 0.000001498 -0.000001026 9 1 -0.000002589 0.000000343 0.000003366 10 1 -0.000002695 0.000002307 0.000001506 11 6 -0.000014681 0.000016974 0.000005560 12 1 0.000001458 0.000000470 -0.000002694 13 1 0.000005374 0.000000139 0.000000845 14 6 -0.000005284 -0.000017730 0.000002190 15 1 0.000001262 -0.000000221 -0.000000373 16 1 0.000001282 -0.000000041 -0.000000569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020892 RMS 0.000006300 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015089 RMS 0.000002712 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.10200 0.00172 0.00750 0.00994 0.01027 Eigenvalues --- 0.01718 0.01915 0.02329 0.02699 0.02798 Eigenvalues --- 0.03030 0.03066 0.03218 0.04148 0.04157 Eigenvalues --- 0.04302 0.04757 0.04799 0.05106 0.06053 Eigenvalues --- 0.06091 0.06243 0.07165 0.08994 0.10733 Eigenvalues --- 0.11016 0.12591 0.13264 0.25790 0.25891 Eigenvalues --- 0.25936 0.26063 0.26621 0.27253 0.27335 Eigenvalues --- 0.27569 0.27905 0.28108 0.40488 0.56160 Eigenvalues --- 0.56703 0.64385 Eigenvectors required to have negative eigenvalues: R6 R11 R14 R3 D43 1 -0.59269 -0.59261 0.16024 -0.15737 0.15619 D39 D5 D20 R2 R8 1 -0.15618 0.13973 -0.13971 0.13643 0.13640 RFO step: Lambda0=2.596779389D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003338 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R2 2.60740 0.00001 0.00000 -0.00002 -0.00002 2.60738 R3 2.66660 -0.00001 0.00000 0.00001 0.00001 2.66661 R4 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R5 2.05141 0.00000 0.00000 -0.00001 -0.00001 2.05141 R6 3.99600 -0.00001 0.00000 0.00027 0.00027 3.99626 R7 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R8 2.60737 0.00001 0.00000 0.00001 0.00001 2.60738 R9 2.05140 0.00000 0.00000 0.00001 0.00001 2.05141 R10 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 R11 3.99633 -0.00001 0.00000 -0.00006 -0.00006 3.99626 R12 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 R13 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R14 2.61114 0.00002 0.00000 0.00000 0.00000 2.61114 R15 2.04620 0.00000 0.00000 -0.00001 -0.00001 2.04619 R16 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04720 A1 2.09685 0.00000 0.00000 0.00000 0.00000 2.09686 A2 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 A3 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A4 2.11111 0.00000 0.00000 0.00002 0.00002 2.11113 A5 2.12518 0.00000 0.00000 0.00002 0.00002 2.12521 A6 1.74405 0.00000 0.00000 -0.00004 -0.00004 1.74401 A7 1.97861 0.00000 0.00000 0.00001 0.00001 1.97862 A8 1.78134 0.00000 0.00000 0.00000 0.00000 1.78134 A9 1.52545 0.00000 0.00000 -0.00008 -0.00008 1.52537 A10 2.06546 0.00000 0.00000 0.00000 0.00000 2.06545 A11 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A12 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A13 2.12522 0.00000 0.00000 -0.00001 -0.00001 2.12521 A14 2.11114 0.00000 0.00000 -0.00001 -0.00001 2.11113 A15 1.74399 0.00000 0.00000 0.00002 0.00002 1.74401 A16 1.97863 0.00000 0.00000 -0.00001 -0.00001 1.97862 A17 1.52534 0.00000 0.00000 0.00003 0.00003 1.52537 A18 1.78131 0.00000 0.00000 0.00003 0.00003 1.78134 A19 1.57208 0.00000 0.00000 0.00001 0.00001 1.57209 A20 1.56395 0.00000 0.00000 0.00006 0.00006 1.56401 A21 1.91788 0.00000 0.00000 0.00002 0.00002 1.91790 A22 1.99325 0.00000 0.00000 0.00000 0.00000 1.99325 A23 2.10575 0.00000 0.00000 -0.00001 -0.00001 2.10574 A24 2.11015 0.00000 0.00000 -0.00002 -0.00002 2.11013 A25 1.91792 0.00000 0.00000 -0.00003 -0.00003 1.91790 A26 1.56405 0.00000 0.00000 -0.00004 -0.00004 1.56401 A27 1.57214 0.00000 0.00000 -0.00006 -0.00006 1.57209 A28 2.11011 0.00000 0.00000 0.00002 0.00002 2.11013 A29 2.10572 0.00000 0.00000 0.00002 0.00002 2.10574 A30 1.99324 0.00000 0.00000 0.00001 0.00001 1.99325 D1 -0.01225 0.00000 0.00000 0.00006 0.00006 -0.01219 D2 -2.73946 0.00000 0.00000 -0.00007 -0.00007 -2.73953 D3 1.91867 0.00000 0.00000 0.00004 0.00004 1.91871 D4 -2.97163 0.00000 0.00000 0.00003 0.00003 -2.97159 D5 0.58435 0.00000 0.00000 -0.00010 -0.00010 0.58425 D6 -1.04071 0.00000 0.00000 0.00002 0.00002 -1.04069 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.96260 0.00000 0.00000 -0.00001 -0.00001 -2.96261 D9 2.96259 0.00000 0.00000 0.00003 0.00003 2.96261 D10 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D11 0.90882 0.00000 0.00000 0.00000 0.00000 0.90882 D12 3.05444 0.00000 0.00000 0.00000 0.00000 3.05445 D13 -1.23550 0.00000 0.00000 0.00001 0.00001 -1.23549 D14 3.08785 0.00000 0.00000 0.00000 0.00000 3.08785 D15 -1.04971 0.00000 0.00000 0.00000 0.00000 -1.04971 D16 0.94353 0.00000 0.00000 0.00001 0.00001 0.94354 D17 -1.21708 0.00000 0.00000 -0.00001 -0.00001 -1.21709 D18 0.92855 0.00000 0.00000 -0.00001 -0.00001 0.92854 D19 2.92178 0.00000 0.00000 0.00000 0.00000 2.92179 D20 -0.58423 0.00000 0.00000 -0.00002 -0.00002 -0.58425 D21 2.97151 0.00000 0.00000 0.00009 0.00009 2.97159 D22 1.04066 0.00000 0.00000 0.00003 0.00003 1.04069 D23 2.73956 0.00000 0.00000 -0.00003 -0.00003 2.73953 D24 0.01211 0.00000 0.00000 0.00008 0.00008 0.01219 D25 -1.91874 0.00000 0.00000 0.00002 0.00002 -1.91871 D26 1.23549 0.00000 0.00000 0.00000 0.00000 1.23549 D27 -3.05445 0.00000 0.00000 0.00000 0.00000 -3.05445 D28 -0.90883 0.00000 0.00000 0.00000 0.00000 -0.90882 D29 -2.92178 0.00000 0.00000 -0.00001 -0.00001 -2.92179 D30 -0.92853 0.00000 0.00000 -0.00001 -0.00001 -0.92854 D31 1.21709 0.00000 0.00000 0.00000 0.00000 1.21709 D32 -0.94353 0.00000 0.00000 -0.00001 -0.00001 -0.94354 D33 1.04972 0.00000 0.00000 -0.00001 -0.00001 1.04971 D34 -3.08785 0.00000 0.00000 0.00000 0.00000 -3.08785 D35 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D36 -1.78048 0.00000 0.00000 0.00006 0.00006 -1.78043 D37 1.78855 0.00000 0.00000 -0.00009 -0.00009 1.78847 D38 -1.78845 0.00000 0.00000 -0.00002 -0.00002 -1.78847 D39 2.71425 0.00000 0.00000 0.00004 0.00004 2.71429 D40 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D41 1.78036 0.00000 0.00000 0.00007 0.00007 1.78043 D42 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D43 -2.71427 0.00000 0.00000 -0.00002 -0.00002 -2.71429 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000124 0.001800 YES RMS Displacement 0.000033 0.001200 YES Predicted change in Energy= 1.363546D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3798 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4111 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0819 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0856 -DE/DX = 0.0 ! ! R6 R(3,14) 2.1146 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3798 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0856 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R11 R(8,11) 2.1148 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0833 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0828 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0828 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.1409 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.3422 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.7125 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.9577 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.764 -DE/DX = 0.0 ! ! A6 A(1,3,14) 99.9268 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.366 -DE/DX = 0.0 ! ! A8 A(4,3,14) 102.0633 -DE/DX = 0.0 ! ! A9 A(5,3,14) 87.4019 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.3419 -DE/DX = 0.0 ! ! A11 A(1,6,8) 120.7129 -DE/DX = 0.0 ! ! A12 A(7,6,8) 120.141 -DE/DX = 0.0 ! ! A13 A(6,8,9) 121.7662 -DE/DX = 0.0 ! ! A14 A(6,8,10) 120.9593 -DE/DX = 0.0 ! ! A15 A(6,8,11) 99.923 -DE/DX = 0.0 ! ! A16 A(9,8,10) 113.3669 -DE/DX = 0.0 ! ! A17 A(9,8,11) 87.3954 -DE/DX = 0.0 ! ! A18 A(10,8,11) 102.0616 -DE/DX = 0.0 ! ! A19 A(8,11,12) 90.0735 -DE/DX = 0.0 ! ! A20 A(8,11,13) 89.6078 -DE/DX = 0.0 ! ! A21 A(8,11,14) 109.8865 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.2047 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.6505 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.9027 -DE/DX = 0.0 ! ! A25 A(3,14,11) 109.889 -DE/DX = 0.0 ! ! A26 A(3,14,15) 89.6134 -DE/DX = 0.0 ! ! A27 A(3,14,16) 90.0772 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.9003 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.6489 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.204 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.7021 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -156.9595 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 109.9317 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -170.2618 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 33.4808 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -59.628 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -169.7447 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) 169.7436 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) -0.0011 -DE/DX = 0.0 ! ! D11 D(1,3,14,11) 52.0715 -DE/DX = 0.0 ! ! D12 D(1,3,14,15) 175.0068 -DE/DX = 0.0 ! ! D13 D(1,3,14,16) -70.7892 -DE/DX = 0.0 ! ! D14 D(4,3,14,11) 176.9207 -DE/DX = 0.0 ! ! D15 D(4,3,14,15) -60.1441 -DE/DX = 0.0 ! ! D16 D(4,3,14,16) 54.06 -DE/DX = 0.0 ! ! D17 D(5,3,14,11) -69.7336 -DE/DX = 0.0 ! ! D18 D(5,3,14,15) 53.2017 -DE/DX = 0.0 ! ! D19 D(5,3,14,16) 167.4058 -DE/DX = 0.0 ! ! D20 D(1,6,8,9) -33.474 -DE/DX = 0.0 ! ! D21 D(1,6,8,10) 170.2549 -DE/DX = 0.0 ! ! D22 D(1,6,8,11) 59.6252 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) 156.9652 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) 0.6941 -DE/DX = 0.0 ! ! D25 D(7,6,8,11) -109.9356 -DE/DX = 0.0 ! ! D26 D(6,8,11,12) 70.7885 -DE/DX = 0.0 ! ! D27 D(6,8,11,13) -175.0068 -DE/DX = 0.0 ! ! D28 D(6,8,11,14) -52.0719 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) -167.4056 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) -53.2009 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) 69.7341 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) -54.0604 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) 60.1443 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) -176.9207 -DE/DX = 0.0 ! ! D35 D(8,11,14,3) 0.0003 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) -102.0142 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) 102.4766 -DE/DX = 0.0 ! ! D38 D(12,11,14,3) -102.4704 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 155.515 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0059 -DE/DX = 0.0 ! ! D41 D(13,11,14,3) 102.0073 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -0.0073 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -155.5165 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.233330 -0.706019 -0.280811 2 1 0 -1.819291 -1.223565 -1.039872 3 6 0 -0.352418 -1.410352 0.513979 4 1 0 -0.238329 -2.480726 0.405157 5 1 0 -0.037105 -1.040237 1.484565 6 6 0 -1.233906 0.705083 -0.280814 7 1 0 -1.820292 1.222143 -1.039880 8 6 0 -0.353598 1.410139 0.513977 9 1 0 -0.037894 1.040277 1.484523 10 1 0 -0.240286 2.480583 0.405094 11 6 0 1.482795 0.691415 -0.249781 12 1 0 1.318918 1.243608 -1.167289 13 1 0 2.010072 1.247728 0.515025 14 6 0 1.483287 -0.690342 -0.249738 15 1 0 2.011076 -1.246198 0.515063 16 1 0 1.319893 -1.242686 -1.167252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089669 0.000000 3 C 1.379776 2.145008 0.000000 4 H 2.147129 2.483547 1.081924 0.000000 5 H 2.158520 3.095574 1.085562 1.811249 0.000000 6 C 1.411102 2.153724 2.425651 3.407508 2.755910 7 H 2.153722 2.445708 3.391041 4.278081 3.830267 8 C 2.425642 3.391032 2.820491 3.894093 2.654534 9 H 2.755907 3.830264 2.654518 3.688179 2.080514 10 H 3.407497 4.278072 3.894073 4.961309 3.688186 11 C 3.054688 3.898098 2.892881 3.667927 2.883864 12 H 3.331795 3.993937 3.558585 4.332236 3.753275 13 H 3.869126 4.815497 3.556227 4.355313 3.219585 14 C 2.716840 3.437391 2.114590 2.568720 2.332772 15 H 3.383989 4.134011 2.369188 2.568260 2.275390 16 H 2.755492 3.141825 2.377241 2.536389 2.985726 6 7 8 9 10 6 C 0.000000 7 H 1.089670 0.000000 8 C 1.379760 2.144995 0.000000 9 H 2.158521 3.095582 1.085554 0.000000 10 H 2.147126 2.483554 1.081917 1.811246 0.000000 11 C 2.716913 3.437486 2.114765 2.332812 2.568850 12 H 2.755496 3.141868 2.377330 2.985697 2.536457 13 H 3.383965 4.134014 2.369243 2.275330 2.568293 14 C 3.054720 3.898148 2.892996 2.883868 3.668007 15 H 3.869215 4.815593 3.556376 3.219643 4.355413 16 H 3.331886 3.994041 3.558733 3.753321 4.332339 11 12 13 14 15 11 C 0.000000 12 H 1.083325 0.000000 13 H 1.082790 1.818761 0.000000 14 C 1.381757 2.146877 2.149065 0.000000 15 H 2.149049 3.083590 2.493926 1.082801 0.000000 16 H 2.146867 2.486294 3.083596 1.083334 1.818772 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 1.259933 0.706029 -0.285072 2 1 0 1.845894 1.223575 -1.044133 3 6 0 0.379022 1.410362 0.509718 4 1 0 0.264933 2.480736 0.400896 5 1 0 0.063708 1.040247 1.480304 6 6 0 1.260509 -0.705073 -0.285075 7 1 0 1.846895 -1.222133 -1.044141 8 6 0 0.380201 -1.410129 0.509716 9 1 0 0.064497 -1.040267 1.480262 10 1 0 0.266888 -2.480573 0.400833 11 6 0 -1.456192 -0.691404 -0.254042 12 1 0 -1.292315 -1.243597 -1.171550 13 1 0 -1.983469 -1.247717 0.510764 14 6 0 -1.456684 0.690353 -0.253999 15 1 0 -1.984473 1.246209 0.510802 16 1 0 -1.293290 1.242697 -1.171513 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991943 3.8662949 2.4557042 1|1| IMPERIAL COLLEGE-CHWS-284|FTS|RPM6|ZDO|C6H10|EO1013|17-Dec-2017|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=u ltrafine pop=full gfprint||Title Card Required||0,1|C,-1.2333303,-0.70 601927,-0.28081063|H,-1.8192913,-1.22356527,-1.03987163|C,-0.3524183,- 1.41035227,0.51397937|H,-0.2383293,-2.48072627,0.40515737|H,-0.0371053 ,-1.04023727,1.48456537|C,-1.2339063,0.70508273,-0.28081363|H,-1.82029 23,1.22214273,-1.03987963|C,-0.3535983,1.41013873,0.51397737|H,-0.0378 943,1.04027673,1.48452337|H,-0.2402863,2.48058273,0.40509437|C,1.48279 47,0.69141473,-0.24978063|H,1.3189177,1.24360773,-1.16728863|H,2.01007 17,1.24772773,0.51502537|C,1.4832867,-0.69034227,-0.24973763|H,2.01107 57,-1.24619827,0.51506337|H,1.3198927,-1.24268627,-1.16725163||Version =EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=7.410e-009|RMSF=6.300e-0 06|Dipole=0.2092124,0.0000375,0.0581344|Polar=0.,0.,0.,0.,0.,0.|PG=C01 [X(C6H10)]||@ LENDING MONEY TO FRIENDS CAUSES THEM TO LOSE THEIR MEMORIES. -- PETER'S THEORY OF RECIPROCAL INHIBITION OF FISCAL RECALL Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 17 17:30:56 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Butadiene + Ethene\both_initial_irc_TS_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2333303,-0.70601927,-0.28081063 H,0,-1.8192913,-1.22356527,-1.03987163 C,0,-0.3524183,-1.41035227,0.51397937 H,0,-0.2383293,-2.48072627,0.40515737 H,0,-0.0371053,-1.04023727,1.48456537 C,0,-1.2339063,0.70508273,-0.28081363 H,0,-1.8202923,1.22214273,-1.03987963 C,0,-0.3535983,1.41013873,0.51397737 H,0,-0.0378943,1.04027673,1.48452337 H,0,-0.2402863,2.48058273,0.40509437 C,0,1.4827947,0.69141473,-0.24978063 H,0,1.3189177,1.24360773,-1.16728863 H,0,2.0100717,1.24772773,0.51502537 C,0,1.4832867,-0.69034227,-0.24973763 H,0,2.0110757,-1.24619827,0.51506337 H,0,1.3198927,-1.24268627,-1.16725163 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3798 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4111 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0819 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0856 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.1146 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0897 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.3798 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0856 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0819 calculate D2E/DX2 analytically ! ! R11 R(8,11) 2.1148 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0833 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0828 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3818 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0828 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0833 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.1409 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.3422 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.7125 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.9577 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.764 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 99.9268 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.366 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 102.0633 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 87.4019 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.3419 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 120.7129 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 120.141 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 121.7662 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 120.9593 calculate D2E/DX2 analytically ! ! A15 A(6,8,11) 99.923 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 113.3669 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 87.3954 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 102.0616 calculate D2E/DX2 analytically ! ! A19 A(8,11,12) 90.0735 calculate D2E/DX2 analytically ! ! A20 A(8,11,13) 89.6078 calculate D2E/DX2 analytically ! ! A21 A(8,11,14) 109.8865 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.2047 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.6505 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.9027 calculate D2E/DX2 analytically ! ! A25 A(3,14,11) 109.889 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 89.6134 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 90.0772 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.9003 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.6489 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.204 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.7021 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -156.9595 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) 109.9317 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -170.2618 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 33.4808 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) -59.628 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -169.7447 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,7) 169.7436 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,8) -0.0011 calculate D2E/DX2 analytically ! ! D11 D(1,3,14,11) 52.0715 calculate D2E/DX2 analytically ! ! D12 D(1,3,14,15) 175.0068 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,16) -70.7892 calculate D2E/DX2 analytically ! ! D14 D(4,3,14,11) 176.9207 calculate D2E/DX2 analytically ! ! D15 D(4,3,14,15) -60.1441 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,16) 54.06 calculate D2E/DX2 analytically ! ! D17 D(5,3,14,11) -69.7336 calculate D2E/DX2 analytically ! ! D18 D(5,3,14,15) 53.2017 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,16) 167.4058 calculate D2E/DX2 analytically ! ! D20 D(1,6,8,9) -33.474 calculate D2E/DX2 analytically ! ! D21 D(1,6,8,10) 170.2549 calculate D2E/DX2 analytically ! ! D22 D(1,6,8,11) 59.6252 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) 156.9652 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) 0.6941 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,11) -109.9356 calculate D2E/DX2 analytically ! ! D26 D(6,8,11,12) 70.7885 calculate D2E/DX2 analytically ! ! D27 D(6,8,11,13) -175.0068 calculate D2E/DX2 analytically ! ! D28 D(6,8,11,14) -52.0719 calculate D2E/DX2 analytically ! ! D29 D(9,8,11,12) -167.4056 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,13) -53.2009 calculate D2E/DX2 analytically ! ! D31 D(9,8,11,14) 69.7341 calculate D2E/DX2 analytically ! ! D32 D(10,8,11,12) -54.0604 calculate D2E/DX2 analytically ! ! D33 D(10,8,11,13) 60.1443 calculate D2E/DX2 analytically ! ! D34 D(10,8,11,14) -176.9207 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,3) 0.0003 calculate D2E/DX2 analytically ! ! D36 D(8,11,14,15) -102.0142 calculate D2E/DX2 analytically ! ! D37 D(8,11,14,16) 102.4766 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,3) -102.4704 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 155.515 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.0059 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,3) 102.0073 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) -0.0073 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -155.5165 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.233330 -0.706019 -0.280811 2 1 0 -1.819291 -1.223565 -1.039872 3 6 0 -0.352418 -1.410352 0.513979 4 1 0 -0.238329 -2.480726 0.405157 5 1 0 -0.037105 -1.040237 1.484565 6 6 0 -1.233906 0.705083 -0.280814 7 1 0 -1.820292 1.222143 -1.039880 8 6 0 -0.353598 1.410139 0.513977 9 1 0 -0.037894 1.040277 1.484523 10 1 0 -0.240286 2.480583 0.405094 11 6 0 1.482795 0.691415 -0.249781 12 1 0 1.318918 1.243608 -1.167289 13 1 0 2.010072 1.247728 0.515025 14 6 0 1.483287 -0.690342 -0.249738 15 1 0 2.011076 -1.246198 0.515063 16 1 0 1.319893 -1.242686 -1.167252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089669 0.000000 3 C 1.379776 2.145008 0.000000 4 H 2.147129 2.483547 1.081924 0.000000 5 H 2.158520 3.095574 1.085562 1.811249 0.000000 6 C 1.411102 2.153724 2.425651 3.407508 2.755910 7 H 2.153722 2.445708 3.391041 4.278081 3.830267 8 C 2.425642 3.391032 2.820491 3.894093 2.654534 9 H 2.755907 3.830264 2.654518 3.688179 2.080514 10 H 3.407497 4.278072 3.894073 4.961309 3.688186 11 C 3.054688 3.898098 2.892881 3.667927 2.883864 12 H 3.331795 3.993937 3.558585 4.332236 3.753275 13 H 3.869126 4.815497 3.556227 4.355313 3.219585 14 C 2.716840 3.437391 2.114590 2.568720 2.332772 15 H 3.383989 4.134011 2.369188 2.568260 2.275390 16 H 2.755492 3.141825 2.377241 2.536389 2.985726 6 7 8 9 10 6 C 0.000000 7 H 1.089670 0.000000 8 C 1.379760 2.144995 0.000000 9 H 2.158521 3.095582 1.085554 0.000000 10 H 2.147126 2.483554 1.081917 1.811246 0.000000 11 C 2.716913 3.437486 2.114765 2.332812 2.568850 12 H 2.755496 3.141868 2.377330 2.985697 2.536457 13 H 3.383965 4.134014 2.369243 2.275330 2.568293 14 C 3.054720 3.898148 2.892996 2.883868 3.668007 15 H 3.869215 4.815593 3.556376 3.219643 4.355413 16 H 3.331886 3.994041 3.558733 3.753321 4.332339 11 12 13 14 15 11 C 0.000000 12 H 1.083325 0.000000 13 H 1.082790 1.818761 0.000000 14 C 1.381757 2.146877 2.149065 0.000000 15 H 2.149049 3.083590 2.493926 1.082801 0.000000 16 H 2.146867 2.486294 3.083596 1.083334 1.818772 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 1.259933 0.706029 -0.285072 2 1 0 1.845894 1.223575 -1.044133 3 6 0 0.379022 1.410362 0.509718 4 1 0 0.264933 2.480736 0.400896 5 1 0 0.063708 1.040247 1.480304 6 6 0 1.260509 -0.705073 -0.285075 7 1 0 1.846895 -1.222133 -1.044141 8 6 0 0.380201 -1.410129 0.509716 9 1 0 0.064497 -1.040267 1.480262 10 1 0 0.266888 -2.480573 0.400833 11 6 0 -1.456192 -0.691404 -0.254042 12 1 0 -1.292315 -1.243597 -1.171550 13 1 0 -1.983469 -1.247717 0.510764 14 6 0 -1.456684 0.690353 -0.253999 15 1 0 -1.984473 1.246209 0.510802 16 1 0 -1.293290 1.242697 -1.171513 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991943 3.8662949 2.4557042 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.380928909031 1.334201138339 -0.538708008154 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 3.488235038000 2.312220983530 -1.973125416308 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 0.716246909751 2.665198149859 0.963227425002 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 0.500650595243 4.687911938931 0.757583647769 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 H5 Shell 5 S 6 bf 11 - 11 0.120391468762 1.965782353743 2.797369153415 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 C6 Shell 6 SP 6 bf 12 - 15 2.382016534020 -1.332395187578 -0.538713677332 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 3.490125168057 -2.309497338085 -1.973140534117 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 0.718475073101 -2.664757401126 0.963223645550 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 0.121881198740 -1.965819322370 2.797289784918 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 0.504345775221 -4.687603332878 0.757464595023 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 -2.751804332613 -1.306564760360 -0.480069806251 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 -2.442122018599 -2.350058402414 -2.213908650982 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 -3.748213796750 -2.357843654196 0.965204078537 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 -2.752733238434 1.304577552136 -0.479988548027 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 -3.750109566693 2.354993482097 0.965275888130 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 -2.443962991120 2.348356344015 -2.213838731115 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0476086118 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\eo1013\Year 3 Transition States\Butadiene + Ethene\both_initial_irc_TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860179544 A.U. after 2 cycles NFock= 1 Conv=0.95D-09 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.26D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.47D-07 Max=1.94D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=3.98D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.77D-09 Max=5.29D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75185 1 1 C 1S 0.42076 -0.30399 0.28788 -0.26962 -0.18320 2 1PX -0.08916 -0.01589 -0.08319 -0.14997 -0.01597 3 1PY -0.06855 0.06947 0.20461 0.20388 -0.12116 4 1PZ 0.05899 -0.01161 0.06470 0.17738 -0.00872 5 2 H 1S 0.13872 -0.12361 0.13521 -0.18306 -0.11910 6 3 C 1S 0.34936 -0.08924 0.47059 0.36867 -0.04136 7 1PX 0.04150 -0.11786 0.05604 -0.05851 -0.16481 8 1PY -0.09844 0.03977 0.01115 0.08492 0.02301 9 1PZ -0.05784 0.03546 -0.05757 0.12103 0.05067 10 4 H 1S 0.12145 -0.01625 0.22681 0.21651 0.00734 11 5 H 1S 0.16153 -0.00772 0.17524 0.23629 0.03394 12 6 C 1S 0.42076 -0.30409 -0.28779 -0.26961 0.18321 13 1PX -0.08921 -0.01580 0.08303 -0.14980 0.01608 14 1PY 0.06848 -0.06941 0.20470 -0.20401 -0.12114 15 1PZ 0.05900 -0.01163 -0.06469 0.17738 0.00870 16 7 H 1S 0.13872 -0.12365 -0.13517 -0.18305 0.11913 17 8 C 1S 0.34935 -0.08940 -0.47057 0.36869 0.04133 18 1PX 0.04143 -0.11783 -0.05601 -0.05844 0.16478 19 1PY 0.09847 -0.03987 0.01111 -0.08497 0.02314 20 1PZ -0.05785 0.03548 0.05756 0.12102 -0.05070 21 9 H 1S 0.16153 -0.00778 -0.17524 0.23629 -0.03398 22 10 H 1S 0.12145 -0.01633 -0.22680 0.21652 -0.00736 23 11 C 1S 0.27705 0.50615 -0.11945 -0.12804 -0.40899 24 1PX 0.04591 -0.04491 -0.03284 0.05741 0.03684 25 1PY 0.06288 0.14401 0.08513 -0.08312 0.27845 26 1PZ 0.01256 -0.00509 -0.01092 0.06220 0.00319 27 12 H 1S 0.11893 0.19661 -0.08211 -0.05943 -0.27195 28 13 H 1S 0.11321 0.21067 -0.07937 -0.01905 -0.28971 29 14 C 1S 0.27706 0.50619 0.11928 -0.12799 0.40900 30 1PX 0.04596 -0.04480 0.03281 0.05736 -0.03707 31 1PY -0.06284 -0.14402 0.08521 0.08319 0.27841 32 1PZ 0.01256 -0.00510 0.01093 0.06221 -0.00319 33 15 H 1S 0.11321 0.21070 0.07929 -0.01903 0.28970 34 16 H 1S 0.11893 0.19664 0.08205 -0.05941 0.27195 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51234 1 1 C 1S 0.28060 0.00137 0.02507 -0.01990 -0.01976 2 1PX 0.07039 0.13010 0.20768 0.18659 0.14022 3 1PY 0.16666 0.29728 -0.03792 -0.28604 0.05535 4 1PZ -0.11741 -0.23164 -0.13232 -0.16009 -0.07080 5 2 H 1S 0.25962 0.24391 0.13832 0.04719 0.10221 6 3 C 1S -0.23980 0.06010 -0.00923 -0.00422 0.02879 7 1PX 0.14993 0.01535 -0.08315 -0.24092 -0.00975 8 1PY -0.11911 0.34623 0.09870 0.04807 0.04889 9 1PZ -0.25303 -0.15536 0.15883 0.30681 0.14792 10 4 H 1S -0.18741 0.26314 0.05771 0.03526 0.03379 11 5 H 1S -0.24393 -0.14805 0.10463 0.23684 0.10537 12 6 C 1S -0.28060 0.00138 0.02505 -0.01989 -0.01980 13 1PX -0.07052 0.13034 0.20764 0.18636 0.14035 14 1PY 0.16660 -0.29718 0.03809 0.28619 -0.05524 15 1PZ 0.11740 -0.23165 -0.13232 -0.16010 -0.07092 16 7 H 1S -0.25961 0.24392 0.13831 0.04721 0.10229 17 8 C 1S 0.23981 0.06010 -0.00922 -0.00423 0.02876 18 1PX -0.14985 0.01562 -0.08308 -0.24089 -0.00977 19 1PY -0.11924 -0.34621 -0.09877 -0.04825 -0.04920 20 1PZ 0.25302 -0.15538 0.15882 0.30682 0.14783 21 9 H 1S 0.24393 -0.14806 0.10463 0.23686 0.10524 22 10 H 1S 0.18742 0.26313 0.05772 0.03525 0.03400 23 11 C 1S -0.14380 0.01036 -0.00305 -0.02075 0.02208 24 1PX 0.03180 -0.00557 -0.20019 0.10991 0.11551 25 1PY 0.09368 -0.09574 -0.04474 -0.19078 0.56142 26 1PZ 0.04971 -0.13629 0.42616 -0.22204 -0.02992 27 12 H 1S -0.12474 0.11915 -0.24208 0.19875 -0.17004 28 13 H 1S -0.07766 -0.02116 0.28216 -0.07456 -0.25522 29 14 C 1S 0.14380 0.01033 -0.00305 -0.02074 0.02208 30 1PX -0.03188 -0.00563 -0.20023 0.10976 0.11593 31 1PY 0.09364 0.09573 0.04458 0.19087 -0.56133 32 1PZ -0.04974 -0.13628 0.42616 -0.22201 -0.02991 33 15 H 1S 0.07764 -0.02118 0.28216 -0.07455 -0.25519 34 16 H 1S 0.12475 0.11914 -0.24208 0.19874 -0.17007 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 1 1 C 1S -0.06368 0.02321 -0.06554 0.04696 -0.02028 2 1PX 0.14284 0.28497 -0.25068 0.04251 -0.14718 3 1PY 0.00415 0.18499 -0.02518 -0.38706 0.00533 4 1PZ -0.20133 0.27585 0.20716 0.19844 0.13755 5 2 H 1S 0.12698 0.05492 -0.27252 -0.22249 -0.16190 6 3 C 1S -0.05073 -0.00711 0.05267 0.00573 0.01051 7 1PX -0.08767 0.31277 0.11434 0.07413 0.10596 8 1PY 0.48467 -0.04626 0.01135 0.32995 0.05694 9 1PZ -0.11757 0.22679 -0.29432 -0.03735 -0.23677 10 4 H 1S 0.34735 -0.08505 0.05364 0.26970 0.06256 11 5 H 1S -0.18666 0.09163 -0.20030 -0.15849 -0.18452 12 6 C 1S 0.06367 0.02297 0.06561 0.04696 0.02028 13 1PX -0.14272 0.28428 0.25168 0.04220 0.14716 14 1PY 0.00396 -0.18466 -0.02564 0.38709 0.00543 15 1PZ 0.20133 0.27651 -0.20622 0.19841 -0.13756 16 7 H 1S -0.12691 0.05401 0.27272 -0.22246 0.16191 17 8 C 1S 0.05075 -0.00692 -0.05270 0.00574 -0.01051 18 1PX 0.08732 0.31307 -0.11329 0.07434 -0.10600 19 1PY 0.48471 0.04641 0.01144 -0.32988 0.05686 20 1PZ 0.11769 0.22576 0.29510 -0.03735 0.23675 21 9 H 1S 0.18672 0.09090 0.20062 -0.15848 0.18451 22 10 H 1S -0.34735 -0.08483 -0.05395 0.26969 -0.06257 23 11 C 1S 0.02237 0.01005 -0.00107 0.00358 -0.00034 24 1PX -0.00026 -0.30301 -0.11967 -0.16845 0.15852 25 1PY -0.00336 -0.03427 0.00173 0.10860 0.00103 26 1PZ 0.04545 -0.19001 0.26951 -0.04926 -0.37577 27 12 H 1S -0.02452 0.09203 -0.19963 -0.03133 0.27943 28 13 H 1S 0.03490 0.02464 0.20548 -0.00884 -0.28239 29 14 C 1S -0.02235 0.01004 0.00111 0.00357 0.00033 30 1PX 0.00029 -0.30349 0.11865 -0.16838 -0.15853 31 1PY -0.00370 0.03406 0.00194 -0.10872 0.00089 32 1PZ -0.04549 -0.18910 -0.27013 -0.04929 0.37579 33 15 H 1S -0.03505 0.02537 -0.20540 -0.00884 0.28240 34 16 H 1S 0.02442 0.09137 0.19993 -0.03131 -0.27944 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03066 0.09826 1 1 C 1S 0.00052 0.00637 -0.00426 0.01677 -0.05369 2 1PX -0.20481 0.34285 -0.22908 0.34348 -0.30368 3 1PY -0.03527 0.02216 -0.04745 0.00939 -0.00302 4 1PZ -0.25261 0.29793 -0.20921 0.29238 -0.29854 5 2 H 1S 0.05370 -0.00692 -0.03355 -0.01101 0.00100 6 3 C 1S 0.05732 -0.04476 -0.08130 -0.01827 -0.04928 7 1PX -0.46773 0.03752 0.47975 -0.02986 0.34798 8 1PY -0.16005 0.03905 0.14488 0.00653 0.09837 9 1PZ -0.26459 -0.04121 0.28363 -0.02130 0.17993 10 4 H 1S -0.04128 0.00892 0.00710 -0.00186 -0.02129 11 5 H 1S 0.00612 -0.09709 0.01208 -0.07276 0.01733 12 6 C 1S -0.00045 0.00637 -0.00424 -0.01678 0.05368 13 1PX 0.20831 0.34077 -0.22867 -0.34382 0.30367 14 1PY -0.03529 -0.02153 0.04725 0.00918 -0.00276 15 1PZ 0.25561 0.29537 -0.20883 -0.29267 0.29852 16 7 H 1S -0.05378 -0.00638 -0.03356 0.01095 -0.00101 17 8 C 1S -0.05774 -0.04417 -0.08129 0.01815 0.04924 18 1PX 0.46825 0.03288 0.47987 0.03057 -0.34797 19 1PY -0.16010 -0.03743 -0.14454 0.00633 0.09808 20 1PZ 0.26420 -0.04385 0.28364 0.02173 -0.17989 21 9 H 1S -0.00711 -0.09701 0.01196 0.07276 -0.01733 22 10 H 1S 0.04137 0.00852 0.00708 0.00185 0.02130 23 11 C 1S 0.02593 0.07498 0.04541 -0.07007 -0.05847 24 1PX -0.21561 0.47843 0.21455 -0.48702 -0.34848 25 1PY -0.02328 -0.09971 -0.04213 0.07008 0.05618 26 1PZ -0.10804 0.18632 0.09102 -0.19693 -0.14646 27 12 H 1S 0.07579 0.02313 0.04272 0.03130 0.00195 28 13 H 1S 0.05224 0.00982 0.04852 0.04308 -0.00079 29 14 C 1S -0.02518 0.07526 0.04532 0.07017 0.05850 30 1PX 0.22037 0.47613 0.21374 0.48726 0.34849 31 1PY -0.02212 0.10029 0.04218 0.07051 0.05646 32 1PZ 0.10989 0.18523 0.09071 0.19706 0.14649 33 15 H 1S -0.05215 0.01034 0.04859 -0.04303 0.00080 34 16 H 1S -0.07556 0.02387 0.04278 -0.03125 -0.00194 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S -0.14338 0.07219 0.00624 0.02408 -0.24208 2 1PX -0.05742 -0.29673 -0.00661 -0.00118 0.07240 3 1PY 0.56921 0.06210 -0.03704 0.01720 -0.15064 4 1PZ 0.04740 0.29519 -0.00634 0.00458 -0.06974 5 2 H 1S -0.11075 0.31074 0.01451 -0.02075 0.16611 6 3 C 1S -0.03957 -0.14403 0.02922 -0.01864 0.14542 7 1PX -0.13016 -0.22025 0.00107 -0.00921 0.10958 8 1PY 0.22589 0.08917 0.00194 0.03997 -0.40398 9 1PZ 0.02706 0.31193 0.00552 -0.01830 0.07986 10 4 H 1S -0.24692 0.04559 -0.02660 -0.02826 0.29821 11 5 H 1S 0.07517 -0.20590 -0.01956 0.03861 -0.28605 12 6 C 1S 0.14340 0.07211 -0.00624 0.02409 -0.24189 13 1PX 0.05690 -0.29664 0.00663 -0.00117 0.07217 14 1PY 0.56924 -0.06244 -0.03702 -0.01726 0.15075 15 1PZ -0.04735 0.29519 0.00634 0.00459 -0.06967 16 7 H 1S 0.11079 0.31074 -0.01450 -0.02077 0.16609 17 8 C 1S 0.03955 -0.14401 -0.02919 -0.01869 0.14532 18 1PX 0.12994 -0.22018 -0.00107 -0.00918 0.10916 19 1PY 0.22595 -0.08938 0.00193 -0.03997 0.40400 20 1PZ -0.02699 0.31188 -0.00550 -0.01830 0.07998 21 9 H 1S -0.07520 -0.20586 0.01953 0.03863 -0.28608 22 10 H 1S 0.24691 0.04553 0.02656 -0.02820 0.29825 23 11 C 1S 0.01088 0.00309 0.20521 -0.02477 0.01621 24 1PX 0.00023 0.01142 0.06780 0.17220 0.00051 25 1PY 0.02360 -0.00186 0.62749 0.02184 -0.01616 26 1PZ 0.00049 -0.00453 0.02633 -0.39926 -0.04769 27 12 H 1S 0.00329 -0.00747 0.16691 -0.36558 -0.06331 28 13 H 1S 0.00907 0.00537 0.16514 0.41252 0.02798 29 14 C 1S -0.01088 0.00309 -0.20513 -0.02508 0.01619 30 1PX -0.00025 0.01143 -0.06853 0.17215 0.00047 31 1PY 0.02360 0.00186 0.62750 -0.02076 0.01625 32 1PZ -0.00049 -0.00453 -0.02571 -0.39936 -0.04770 33 15 H 1S -0.00908 0.00537 -0.16579 0.41232 0.02796 34 16 H 1S -0.00329 -0.00746 -0.16640 -0.36587 -0.06335 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23496 0.23825 1 1 C 1S -0.35217 0.34026 -0.00620 0.07381 0.15131 2 1PX 0.24863 0.13161 0.05833 0.04252 -0.07854 3 1PY -0.03105 -0.05528 -0.03319 0.00475 -0.28458 4 1PZ -0.17389 -0.15562 -0.08055 -0.07037 0.10168 5 2 H 1S 0.04821 -0.39974 -0.05184 -0.11425 0.11041 6 3 C 1S 0.21331 -0.16692 0.39967 0.00828 0.18659 7 1PX 0.23197 0.01929 -0.04590 0.01075 -0.05097 8 1PY -0.03851 0.11580 0.14270 0.01540 0.36974 9 1PZ -0.34143 -0.15120 0.14481 0.01119 -0.00785 10 4 H 1S -0.14861 -0.00135 -0.38447 -0.00013 -0.43424 11 5 H 1S 0.20152 0.31418 -0.32119 0.00307 -0.02462 12 6 C 1S 0.35225 -0.34033 -0.00633 -0.07379 -0.15150 13 1PX -0.24868 -0.13158 0.05828 -0.04254 0.07873 14 1PY -0.03130 -0.05535 0.03316 0.00470 -0.28437 15 1PZ 0.17398 0.15565 -0.08050 0.07037 -0.10161 16 7 H 1S -0.04819 0.39982 -0.05173 0.11422 -0.11016 17 8 C 1S -0.21338 0.16685 0.39965 -0.00835 -0.18661 18 1PX -0.23200 -0.01936 -0.04582 -0.01075 0.05079 19 1PY -0.03890 0.11585 -0.14263 0.01541 0.36977 20 1PZ 0.34142 0.15113 0.14481 -0.01120 0.00772 21 9 H 1S -0.20142 -0.31410 -0.32122 -0.00302 0.02475 22 10 H 1S 0.14846 0.00144 -0.38437 0.00020 0.43424 23 11 C 1S -0.00714 0.08897 0.09920 -0.47073 -0.02680 24 1PX 0.01919 -0.03851 -0.02247 0.13198 -0.00497 25 1PY -0.00766 0.02376 -0.06796 -0.03106 -0.04024 26 1PZ 0.00278 0.01453 -0.01957 -0.06234 0.02917 27 12 H 1S 0.00443 -0.03595 -0.10353 0.25296 0.01889 28 13 H 1S 0.00310 -0.07167 -0.07824 0.40768 -0.02325 29 14 C 1S 0.00713 -0.08899 0.09923 0.47083 0.02673 30 1PX -0.01920 0.03851 -0.02254 -0.13200 0.00500 31 1PY -0.00768 0.02378 0.06788 -0.03109 -0.04028 32 1PZ -0.00274 -0.01452 -0.01959 0.06230 -0.02915 33 15 H 1S -0.00312 0.07168 -0.07822 -0.40776 0.02330 34 16 H 1S -0.00438 0.03597 -0.10353 -0.25309 -0.01882 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S -0.29825 0.01268 0.01757 0.06276 2 1PX -0.06798 -0.01023 0.03859 0.19795 3 1PY -0.24339 -0.02370 0.01503 0.05215 4 1PZ 0.12821 0.01394 -0.02874 -0.26128 5 2 H 1S 0.39639 0.01085 -0.05142 -0.28375 6 3 C 1S 0.09234 -0.00099 0.10178 0.31163 7 1PX 0.12657 -0.00473 -0.04619 -0.02340 8 1PY 0.14317 0.02436 -0.01135 -0.08962 9 1PZ -0.22869 -0.01033 0.05696 0.17357 10 4 H 1S -0.19904 -0.02449 -0.06164 -0.10417 11 5 H 1S 0.17199 0.01574 -0.12845 -0.38431 12 6 C 1S -0.29816 -0.01263 0.01757 -0.06276 13 1PX -0.06818 0.01038 0.03847 -0.19802 14 1PY 0.24351 -0.02373 -0.01489 0.05198 15 1PZ 0.12822 -0.01404 -0.02857 0.26130 16 7 H 1S 0.39640 -0.01101 -0.05123 0.28377 17 8 C 1S 0.09246 0.00133 0.10167 -0.31171 18 1PX 0.12668 0.00456 -0.04621 0.02352 19 1PY -0.14327 0.02441 0.01119 -0.08962 20 1PZ -0.22876 0.01051 0.05687 -0.17361 21 9 H 1S 0.17203 -0.01617 -0.12827 0.38442 22 10 H 1S -0.19930 0.02429 -0.06170 0.10421 23 11 C 1S -0.04509 0.10700 -0.35943 0.06483 24 1PX 0.00376 0.16410 0.05191 0.01037 25 1PY 0.03321 0.00578 0.27297 -0.01623 26 1PZ 0.00745 -0.45111 0.04822 0.00112 27 12 H 1S 0.04563 -0.42574 0.37497 -0.05675 28 13 H 1S 0.04085 0.27163 0.33103 -0.05600 29 14 C 1S -0.04504 -0.10818 -0.35898 -0.06472 30 1PX 0.00378 -0.16390 0.05264 -0.01037 31 1PY -0.03319 0.00475 -0.27290 -0.01615 32 1PZ 0.00747 0.45122 0.04677 -0.00114 33 15 H 1S 0.04079 -0.27050 0.33179 0.05589 34 16 H 1S 0.04560 0.42691 0.37351 0.05663 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10056 2 1PX 0.05277 1.00954 3 1PY 0.02901 0.02694 0.99311 4 1PZ -0.03461 -0.00521 -0.02304 1.05071 5 2 H 1S 0.56720 0.42535 0.38025 -0.56412 0.86250 6 3 C 1S 0.29853 -0.36421 0.23868 0.25174 -0.01270 7 1PX 0.33412 0.19607 0.30673 0.62767 -0.01420 8 1PY -0.25597 0.34422 -0.06624 -0.12747 0.00701 9 1PZ -0.27036 0.51663 -0.18055 0.07682 0.02011 10 4 H 1S -0.01343 0.01604 -0.00251 -0.00266 -0.01991 11 5 H 1S 0.00167 0.02994 -0.00605 0.00069 0.07758 12 6 C 1S 0.28490 0.01678 -0.48756 0.03088 -0.01954 13 1PX 0.01639 0.36983 -0.01317 0.24247 -0.00765 14 1PY 0.48757 0.01400 -0.64804 0.01661 -0.01995 15 1PZ 0.03089 0.24247 -0.01642 0.31151 -0.01001 16 7 H 1S -0.01954 -0.00767 0.01994 -0.01000 -0.01510 17 8 C 1S -0.00276 -0.00709 0.00748 -0.01580 0.03982 18 1PX -0.00241 0.00220 0.02565 -0.02080 0.05910 19 1PY -0.01311 -0.01877 0.01553 -0.00114 0.02670 20 1PZ -0.00890 -0.01477 -0.00070 -0.01489 -0.02001 21 9 H 1S -0.01653 -0.03883 0.01706 -0.03440 0.00759 22 10 H 1S 0.04892 0.00311 -0.06705 0.00972 -0.01274 23 11 C 1S -0.00625 0.03933 0.00581 0.02948 0.00346 24 1PX 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1S -0.01653 1.10056 13 1PX -0.03882 0.05279 1.00958 14 1PY -0.01709 -0.02897 -0.02692 0.99306 15 1PZ -0.03440 -0.03461 -0.00525 0.02304 1.05069 16 7 H 1S 0.00759 0.56720 0.42567 -0.37989 -0.56412 17 8 C 1S 0.00452 0.29854 -0.36398 -0.23899 0.25177 18 1PX -0.00087 0.33391 0.19664 -0.30651 0.62757 19 1PY 0.01641 0.25624 -0.34403 -0.06677 0.12797 20 1PZ 0.00242 -0.27036 0.51650 0.18097 0.07684 21 9 H 1S 0.04883 0.00167 0.02993 0.00608 0.00068 22 10 H 1S 0.00060 -0.01343 0.01603 0.00252 -0.00267 23 11 C 1S -0.00851 -0.00181 0.02101 -0.00428 0.02366 24 1PX -0.05384 -0.00221 -0.00768 -0.00049 -0.01321 25 1PY 0.00732 0.00068 -0.02389 0.00598 -0.02096 26 1PZ -0.01924 0.00571 0.00273 -0.00784 0.00324 27 12 H 1S 0.00253 0.00072 0.02823 -0.00428 0.02078 28 13 H 1S 0.00585 0.00801 0.03161 -0.00794 0.03352 29 14 C 1S 0.00531 -0.00625 0.03934 -0.00578 0.02949 30 1PX 0.02223 -0.01330 0.21616 -0.02312 0.17252 31 1PY -0.00134 -0.00013 0.02940 -0.00578 0.02469 32 1PZ 0.01235 -0.00548 0.08628 -0.01106 0.06740 33 15 H 1S 0.00608 0.00204 -0.00866 0.00211 -0.00719 34 16 H 1S 0.00106 0.00161 -0.00247 -0.00099 -0.00104 16 17 18 19 20 16 7 H 1S 0.86250 17 8 C 1S -0.01270 1.12397 18 1PX -0.01419 -0.03117 0.98520 19 1PY -0.00702 -0.03050 -0.00297 1.08812 20 1PZ 0.02011 0.03545 -0.02440 0.04792 1.07116 21 9 H 1S 0.07758 0.55216 -0.24690 0.30640 0.70772 22 10 H 1S -0.01991 0.55287 -0.07250 -0.80675 -0.10564 23 11 C 1S 0.00421 0.01373 -0.10901 0.04822 -0.06669 24 1PX 0.02531 0.13453 -0.39992 0.14895 -0.22203 25 1PY -0.00141 -0.01938 0.08566 -0.01725 0.04983 26 1PZ 0.00861 0.04804 -0.17384 0.05791 -0.09428 27 12 H 1S 0.00670 0.00667 -0.01389 0.00271 -0.01079 28 13 H 1S 0.00015 -0.00044 -0.02490 0.00039 -0.01253 29 14 C 1S 0.00346 -0.00427 -0.00869 -0.00408 -0.01255 30 1PX 0.00329 -0.03244 0.00868 -0.00738 -0.01816 31 1PY 0.00007 -0.00093 -0.02250 0.01017 -0.01456 32 1PZ 0.00160 -0.01398 0.00304 -0.00281 -0.00979 33 15 H 1S 0.00247 0.00897 -0.03441 0.01417 -0.02080 34 16 H 1S 0.00308 0.00882 -0.03342 0.01340 -0.01842 21 22 23 24 25 21 9 H 1S 0.85079 22 10 H 1S -0.00634 0.86534 23 11 C 1S 0.00531 -0.00498 1.11900 24 1PX 0.02224 -0.00256 -0.01110 1.02285 25 1PY 0.00136 -0.00106 -0.05838 0.00965 1.02276 26 1PZ 0.01235 -0.00025 -0.00608 -0.03902 0.00814 27 12 H 1S 0.00105 0.00619 0.55445 0.14448 -0.39645 28 13 H 1S 0.00609 0.00681 0.55473 -0.38368 -0.39875 29 14 C 1S -0.00851 0.00903 0.30558 0.07381 0.49434 30 1PX -0.05382 -0.00543 0.07413 0.66161 -0.05130 31 1PY -0.00736 -0.01366 -0.49430 0.05226 -0.64642 32 1PZ -0.01924 -0.00214 0.03025 0.22469 -0.02003 33 15 H 1S 0.00585 -0.00197 -0.00971 -0.01902 -0.01501 34 16 H 1S 0.00253 -0.00233 -0.00745 -0.01684 -0.01203 26 27 28 29 30 26 1PZ 1.11572 27 12 H 1S -0.69513 0.85614 28 13 H 1S 0.59517 -0.01059 0.86255 29 14 C 1S 0.03030 -0.00745 -0.00971 1.11900 30 1PX 0.22467 -0.01684 -0.01902 -0.01114 1.02285 31 1PY 0.02015 0.01202 0.01500 0.05837 -0.00966 32 1PZ 0.19350 0.00265 -0.01896 -0.00607 -0.03901 33 15 H 1S -0.01897 0.07692 -0.02606 0.55472 -0.38403 34 16 H 1S 0.00264 -0.02617 0.07692 0.55444 0.14414 31 32 33 34 31 1PY 1.02275 32 1PZ -0.00817 1.11572 33 15 H 1S 0.39842 0.59517 0.86255 34 16 H 1S 0.39659 -0.69513 -0.01059 0.85614 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10056 2 1PX 0.00000 1.00954 3 1PY 0.00000 0.00000 0.99311 4 1PZ 0.00000 0.00000 0.00000 1.05071 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86250 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.12397 7 1PX 0.00000 0.98517 8 1PY 0.00000 0.00000 1.08813 9 1PZ 0.00000 0.00000 0.00000 1.07115 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86534 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85080 12 6 C 1S 0.00000 1.10056 13 1PX 0.00000 0.00000 1.00958 14 1PY 0.00000 0.00000 0.00000 0.99306 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05069 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86250 17 8 C 1S 0.00000 1.12397 18 1PX 0.00000 0.00000 0.98520 19 1PY 0.00000 0.00000 0.00000 1.08812 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07116 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85079 22 10 H 1S 0.00000 0.86534 23 11 C 1S 0.00000 0.00000 1.11900 24 1PX 0.00000 0.00000 0.00000 1.02285 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02276 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11572 27 12 H 1S 0.00000 0.85614 28 13 H 1S 0.00000 0.00000 0.86255 29 14 C 1S 0.00000 0.00000 0.00000 1.11900 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02285 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02275 32 1PZ 0.00000 1.11572 33 15 H 1S 0.00000 0.00000 0.86255 34 16 H 1S 0.00000 0.00000 0.00000 0.85614 Gross orbital populations: 1 1 1 C 1S 1.10056 2 1PX 1.00954 3 1PY 0.99311 4 1PZ 1.05071 5 2 H 1S 0.86250 6 3 C 1S 1.12397 7 1PX 0.98517 8 1PY 1.08813 9 1PZ 1.07115 10 4 H 1S 0.86534 11 5 H 1S 0.85080 12 6 C 1S 1.10056 13 1PX 1.00958 14 1PY 0.99306 15 1PZ 1.05069 16 7 H 1S 0.86250 17 8 C 1S 1.12397 18 1PX 0.98520 19 1PY 1.08812 20 1PZ 1.07116 21 9 H 1S 0.85079 22 10 H 1S 0.86534 23 11 C 1S 1.11900 24 1PX 1.02285 25 1PY 1.02276 26 1PZ 1.11572 27 12 H 1S 0.85614 28 13 H 1S 0.86255 29 14 C 1S 1.11900 30 1PX 1.02285 31 1PY 1.02275 32 1PZ 1.11572 33 15 H 1S 0.86255 34 16 H 1S 0.85614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153924 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862496 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.268422 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.865343 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850796 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153893 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862498 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268454 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850794 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865339 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280335 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856143 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862551 0.000000 0.000000 0.000000 14 C 0.000000 4.280317 0.000000 0.000000 15 H 0.000000 0.000000 0.862551 0.000000 16 H 0.000000 0.000000 0.000000 0.856144 Mulliken charges: 1 1 C -0.153924 2 H 0.137504 3 C -0.268422 4 H 0.134657 5 H 0.149204 6 C -0.153893 7 H 0.137502 8 C -0.268454 9 H 0.149206 10 H 0.134661 11 C -0.280335 12 H 0.143857 13 H 0.137449 14 C -0.280317 15 H 0.137449 16 H 0.143856 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016420 3 C 0.015439 6 C -0.016391 8 C 0.015414 11 C 0.000970 14 C 0.000988 APT charges: 1 1 C -0.194419 2 H 0.154280 3 C -0.219691 4 H 0.154923 5 H 0.122222 6 C -0.194322 7 H 0.154268 8 C -0.219760 9 H 0.122231 10 H 0.154918 11 C -0.303762 12 H 0.135702 13 H 0.150694 14 C -0.303752 15 H 0.150694 16 H 0.135702 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.040139 3 C 0.057454 6 C -0.040055 8 C 0.057388 11 C -0.017367 14 C -0.017357 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5318 Y= -0.0001 Z= 0.1478 Tot= 0.5519 N-N= 1.440476086118D+02 E-N=-2.461451487969D+02 KE=-2.102709683219D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057665 -1.075212 2 O -0.952670 -0.971434 3 O -0.926218 -0.941263 4 O -0.805963 -0.818324 5 O -0.751845 -0.777569 6 O -0.656491 -0.680201 7 O -0.619264 -0.613091 8 O -0.588258 -0.586491 9 O -0.530474 -0.499584 10 O -0.512344 -0.489807 11 O -0.501745 -0.505152 12 O -0.462293 -0.453824 13 O -0.461050 -0.480589 14 O -0.440219 -0.447709 15 O -0.429248 -0.457706 16 O -0.327550 -0.360862 17 O -0.325327 -0.354728 18 V 0.017324 -0.260067 19 V 0.030664 -0.254563 20 V 0.098264 -0.218325 21 V 0.184948 -0.168039 22 V 0.193658 -0.188132 23 V 0.209697 -0.151705 24 V 0.210097 -0.237065 25 V 0.216292 -0.211600 26 V 0.218228 -0.178891 27 V 0.224918 -0.243708 28 V 0.229013 -0.244548 29 V 0.234956 -0.245858 30 V 0.238252 -0.189013 31 V 0.239729 -0.207082 32 V 0.244454 -0.201746 33 V 0.244616 -0.228607 34 V 0.249277 -0.209640 Total kinetic energy from orbitals=-2.102709683219D+01 Exact polarizability: 62.764 -0.002 67.155 -6.712 -0.003 33.559 Approx polarizability: 52.482 -0.002 60.149 -7.640 -0.003 24.971 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -948.8793 -2.3666 -1.1181 -0.2077 -0.0063 2.6204 Low frequencies --- 3.4321 145.0296 200.5269 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5126827 4.9027337 3.6313146 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -948.8793 145.0296 200.5269 Red. masses -- 6.8308 2.0453 4.7277 Frc consts -- 3.6236 0.0253 0.1120 IR Inten -- 15.7312 0.5777 2.1970 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.11 0.04 0.01 -0.02 -0.05 0.12 0.08 0.06 2 1 -0.10 -0.05 -0.13 0.00 -0.08 -0.10 0.22 0.04 0.12 3 6 0.33 0.09 0.09 0.07 0.05 -0.05 0.24 0.15 0.10 4 1 0.10 0.06 0.07 0.06 0.04 -0.14 0.26 0.14 0.10 5 1 -0.25 -0.07 -0.17 0.10 0.12 -0.02 0.03 0.10 0.01 6 6 -0.03 -0.11 0.04 -0.01 -0.02 0.05 -0.12 0.08 -0.06 7 1 -0.10 0.05 -0.13 0.00 -0.08 0.10 -0.22 0.04 -0.12 8 6 0.33 -0.09 0.09 -0.07 0.05 0.05 -0.24 0.15 -0.10 9 1 -0.25 0.07 -0.17 -0.10 0.12 0.02 -0.03 0.10 -0.01 10 1 0.10 -0.06 0.07 -0.06 0.04 0.14 -0.26 0.14 -0.10 11 6 -0.31 0.14 -0.12 0.07 -0.04 -0.16 0.02 -0.21 0.09 12 1 0.19 -0.05 0.08 0.20 0.21 -0.29 -0.17 -0.30 0.09 13 1 0.19 -0.05 0.08 0.02 -0.28 -0.37 -0.09 -0.09 0.12 14 6 -0.31 -0.14 -0.12 -0.07 -0.04 0.16 -0.02 -0.21 -0.09 15 1 0.19 0.05 0.08 -0.02 -0.28 0.37 0.09 -0.09 -0.12 16 1 0.19 0.05 0.08 -0.20 0.21 0.29 0.17 -0.30 -0.09 4 5 6 A A A Frequencies -- 272.3167 355.0775 406.8886 Red. masses -- 2.6564 2.7485 2.0296 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4119 0.6346 1.2559 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.09 -0.13 0.00 0.04 0.11 -0.03 0.12 2 1 0.33 -0.04 0.21 -0.19 -0.11 -0.10 0.39 0.01 0.36 3 6 -0.03 0.07 -0.16 0.02 0.22 -0.01 -0.05 -0.01 -0.06 4 1 -0.03 0.06 -0.35 0.09 0.21 -0.26 0.06 0.00 -0.09 5 1 -0.12 0.22 -0.14 0.02 0.47 0.07 -0.28 0.02 -0.13 6 6 0.14 0.00 0.09 -0.13 0.00 0.04 -0.11 -0.03 -0.12 7 1 0.33 0.04 0.21 -0.19 0.11 -0.10 -0.39 0.01 -0.36 8 6 -0.03 -0.07 -0.16 0.02 -0.22 -0.01 0.05 -0.01 0.06 9 1 -0.12 -0.22 -0.14 0.02 -0.47 0.07 0.28 0.02 0.13 10 1 -0.03 -0.06 -0.35 0.09 -0.21 -0.26 -0.06 0.00 0.09 11 6 -0.10 0.00 0.07 0.11 0.00 0.00 0.11 0.03 0.02 12 1 -0.20 0.00 0.06 0.09 0.01 -0.01 0.18 0.06 0.01 13 1 -0.03 0.01 0.13 0.09 0.01 -0.01 0.17 -0.03 0.01 14 6 -0.10 0.00 0.07 0.11 0.00 0.00 -0.11 0.03 -0.02 15 1 -0.03 -0.01 0.13 0.09 -0.01 -0.01 -0.17 -0.03 -0.01 16 1 -0.20 0.00 0.06 0.09 -0.01 -0.01 -0.18 0.06 -0.01 7 8 9 A A A Frequencies -- 467.4475 592.4238 662.0401 Red. masses -- 3.6318 2.3566 1.0869 Frc consts -- 0.4676 0.4873 0.2807 IR Inten -- 3.5573 3.2345 6.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 0.07 -0.12 -0.13 0.13 0.00 0.00 0.02 2 1 0.25 0.07 0.22 -0.22 -0.05 0.08 -0.03 0.00 -0.01 3 6 -0.09 0.02 -0.08 -0.03 0.09 0.07 -0.01 -0.01 0.01 4 1 -0.09 0.02 -0.17 0.14 0.08 -0.30 -0.02 -0.01 0.02 5 1 -0.01 0.13 0.00 -0.10 0.48 0.17 0.02 -0.02 0.02 6 6 -0.08 0.04 -0.07 0.12 -0.13 -0.13 0.00 0.00 0.02 7 1 -0.25 0.07 -0.22 0.22 -0.05 -0.08 -0.03 0.00 -0.01 8 6 0.09 0.02 0.08 0.03 0.09 -0.07 -0.01 0.01 0.01 9 1 0.01 0.13 0.00 0.10 0.48 -0.17 0.02 0.02 0.02 10 1 0.09 0.02 0.17 -0.14 0.08 0.30 -0.02 0.01 0.02 11 6 -0.27 -0.07 -0.11 -0.01 0.00 0.00 0.02 0.00 -0.05 12 1 -0.29 -0.05 -0.11 -0.04 -0.01 0.00 -0.47 -0.08 -0.08 13 1 -0.30 -0.06 -0.14 0.00 0.00 0.01 0.41 0.08 0.29 14 6 0.27 -0.07 0.11 0.01 0.00 0.00 0.02 0.00 -0.05 15 1 0.30 -0.06 0.14 0.00 0.00 -0.01 0.41 -0.08 0.29 16 1 0.29 -0.05 0.11 0.04 -0.01 0.00 -0.47 0.07 -0.08 10 11 12 A A A Frequencies -- 712.9734 796.8057 863.1728 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7715 0.0022 9.0525 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.03 -0.07 -0.02 -0.03 0.01 0.00 0.00 2 1 -0.28 -0.02 -0.24 0.05 -0.01 0.06 -0.03 0.00 -0.03 3 6 0.00 -0.04 0.02 -0.02 0.03 -0.03 0.00 0.00 0.00 4 1 -0.32 -0.10 -0.31 0.40 0.11 0.33 0.00 0.00 0.00 5 1 0.29 0.16 0.18 -0.36 -0.14 -0.20 -0.02 0.01 -0.01 6 6 0.05 0.01 0.03 0.07 -0.02 0.03 0.01 0.00 0.00 7 1 -0.28 0.02 -0.24 -0.05 -0.01 -0.06 -0.03 0.00 -0.03 8 6 0.00 0.04 0.02 0.02 0.03 0.03 0.00 0.00 0.00 9 1 0.29 -0.16 0.18 0.36 -0.14 0.20 -0.02 -0.01 -0.01 10 1 -0.32 0.10 -0.31 -0.40 0.11 -0.33 0.00 0.00 0.00 11 6 -0.03 0.00 -0.02 -0.02 -0.01 -0.01 0.01 0.00 -0.03 12 1 0.01 0.02 -0.02 -0.03 0.02 -0.03 0.04 -0.42 0.26 13 1 -0.04 -0.01 -0.04 -0.06 -0.02 -0.04 -0.22 0.42 0.16 14 6 -0.03 0.00 -0.02 0.02 -0.01 0.01 0.01 0.00 -0.03 15 1 -0.04 0.01 -0.04 0.06 -0.02 0.04 -0.22 -0.42 0.16 16 1 0.01 -0.02 -0.02 0.03 0.02 0.03 0.04 0.42 0.26 13 14 15 A A A Frequencies -- 897.9659 924.2077 927.0282 Red. masses -- 1.2697 1.1336 1.0663 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9115 26.7667 0.8798 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.04 0.04 -0.02 0.04 -0.01 0.00 0.01 2 1 0.20 0.06 0.19 -0.33 -0.02 -0.27 0.00 0.02 0.03 3 6 0.03 -0.01 0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 4 1 0.32 0.02 -0.06 0.45 0.03 0.03 -0.01 0.00 0.02 5 1 0.27 0.26 0.21 -0.27 0.11 -0.05 0.04 -0.01 0.02 6 6 -0.01 0.04 -0.04 0.04 0.02 0.04 0.01 0.00 -0.01 7 1 0.20 -0.06 0.19 -0.34 0.02 -0.27 0.00 0.02 -0.03 8 6 0.03 0.01 0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 9 1 0.27 -0.26 0.21 -0.27 -0.11 -0.05 -0.04 -0.01 -0.02 10 1 0.32 -0.02 -0.06 0.45 -0.03 0.03 0.01 0.00 -0.02 11 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 -0.01 0.00 0.05 12 1 -0.24 -0.01 -0.07 -0.10 0.02 -0.03 0.46 -0.02 0.13 13 1 -0.21 0.03 -0.10 -0.07 -0.02 -0.05 -0.45 0.02 -0.25 14 6 -0.05 0.04 -0.03 0.00 0.01 0.01 0.01 0.00 -0.05 15 1 -0.21 -0.03 -0.10 -0.07 0.02 -0.05 0.45 0.02 0.25 16 1 -0.24 0.01 -0.07 -0.10 -0.02 -0.03 -0.46 -0.02 -0.13 16 17 18 A A A Frequencies -- 954.6916 973.5324 1035.6147 Red. masses -- 1.3242 1.4213 1.1318 Frc consts -- 0.7111 0.7936 0.7152 IR Inten -- 5.4558 2.0778 0.7651 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.03 -0.10 -0.02 -0.08 -0.01 0.02 -0.02 2 1 -0.10 -0.11 -0.17 0.48 0.03 0.42 -0.03 0.07 0.00 3 6 -0.01 0.10 -0.03 0.02 0.02 0.02 0.03 -0.03 0.02 4 1 -0.04 0.11 0.42 -0.17 -0.01 -0.05 -0.19 -0.08 -0.27 5 1 0.31 -0.23 -0.01 0.20 0.00 0.07 -0.39 -0.02 -0.12 6 6 0.04 -0.02 0.03 0.10 -0.02 0.08 0.01 0.02 0.02 7 1 -0.10 0.11 -0.17 -0.48 0.03 -0.42 0.03 0.07 0.00 8 6 -0.01 -0.10 -0.03 -0.02 0.02 -0.02 -0.03 -0.03 -0.02 9 1 0.31 0.23 -0.01 -0.20 0.00 -0.07 0.39 -0.02 0.12 10 1 -0.04 -0.11 0.42 0.17 -0.01 0.05 0.19 -0.08 0.27 11 6 -0.02 -0.03 -0.01 0.01 0.00 0.00 0.04 0.00 0.02 12 1 -0.21 0.02 -0.07 -0.04 -0.01 0.00 -0.29 0.10 -0.10 13 1 -0.21 0.02 -0.10 0.00 0.02 0.01 -0.28 0.05 -0.16 14 6 -0.02 0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 -0.02 15 1 -0.21 -0.02 -0.10 0.00 0.02 -0.01 0.28 0.05 0.16 16 1 -0.21 -0.02 -0.07 0.04 -0.01 0.00 0.29 0.10 0.10 19 20 21 A A A Frequencies -- 1047.8452 1092.2940 1092.6812 Red. masses -- 1.4825 1.2138 1.3309 Frc consts -- 0.9590 0.8532 0.9363 IR Inten -- 10.1462 110.9696 2.4660 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.07 0.00 0.02 -0.02 0.01 0.02 0.01 2 1 0.04 0.20 0.06 0.00 0.06 0.01 0.00 0.07 0.04 3 6 0.01 -0.10 0.04 0.05 0.02 0.05 -0.06 -0.03 -0.04 4 1 0.39 -0.05 -0.28 -0.23 -0.04 -0.14 0.34 0.03 0.11 5 1 -0.15 0.31 0.10 -0.31 -0.04 -0.10 0.35 0.14 0.16 6 6 -0.01 0.06 0.07 0.00 -0.01 -0.03 -0.01 0.02 0.00 7 1 -0.04 0.20 -0.06 0.00 -0.05 0.00 0.00 0.08 -0.04 8 6 -0.01 -0.10 -0.04 0.06 -0.02 0.05 0.06 -0.03 0.03 9 1 0.15 0.31 -0.10 -0.35 0.06 -0.12 -0.30 0.13 -0.14 10 1 -0.39 -0.05 0.28 -0.27 0.04 -0.16 -0.30 0.03 -0.08 11 6 -0.03 0.00 -0.01 0.05 -0.01 0.02 0.08 -0.01 0.02 12 1 0.20 -0.04 0.05 -0.39 0.08 -0.11 -0.32 0.00 -0.06 13 1 0.13 -0.02 0.08 -0.32 0.08 -0.17 -0.24 0.09 -0.12 14 6 0.03 0.00 0.01 0.04 0.01 0.02 -0.09 -0.01 -0.02 15 1 -0.13 -0.02 -0.08 -0.29 -0.07 -0.15 0.28 0.10 0.14 16 1 -0.20 -0.04 -0.05 -0.34 -0.08 -0.10 0.37 0.02 0.08 22 23 24 A A A Frequencies -- 1132.4186 1176.4503 1247.8499 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1277 1.0593 1.0596 IR Inten -- 0.3245 3.2352 0.8772 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.06 0.07 -0.04 -0.01 -0.03 0.02 2 1 0.01 0.01 0.01 -0.20 0.60 0.13 -0.26 0.55 0.21 3 6 -0.01 0.00 0.00 -0.03 0.04 0.02 0.05 0.00 -0.05 4 1 0.03 0.00 0.02 -0.04 0.06 0.14 0.03 -0.01 -0.08 5 1 0.07 0.04 0.04 -0.04 0.17 0.05 0.12 -0.20 -0.10 6 6 0.00 0.00 0.00 0.06 -0.07 -0.04 0.01 -0.03 -0.02 7 1 -0.01 0.01 -0.01 -0.20 -0.60 0.13 0.26 0.55 -0.21 8 6 0.01 0.00 0.00 -0.03 -0.04 0.02 -0.05 0.00 0.05 9 1 -0.07 0.04 -0.04 -0.04 -0.17 0.05 -0.12 -0.20 0.10 10 1 -0.03 0.00 -0.02 -0.04 -0.06 0.14 -0.03 -0.01 0.08 11 6 -0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 12 1 -0.03 0.44 -0.17 0.04 0.00 0.01 0.01 0.01 -0.01 13 1 0.14 -0.46 -0.12 0.05 -0.01 0.03 0.04 0.00 0.03 14 6 0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 15 1 -0.14 -0.46 0.12 0.05 0.01 0.03 -0.04 0.00 -0.03 16 1 0.03 0.44 0.17 0.04 0.00 0.01 -0.01 0.01 0.01 25 26 27 A A A Frequencies -- 1298.0788 1306.1307 1324.1603 Red. masses -- 1.1635 1.0427 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1904 0.3241 23.8884 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 2 1 0.18 -0.30 -0.16 0.00 0.01 0.01 0.00 0.01 0.00 3 6 -0.02 -0.01 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 4 1 -0.16 0.01 0.30 0.04 0.00 0.02 0.01 0.00 -0.02 5 1 -0.19 0.42 0.12 0.04 0.02 0.01 -0.01 -0.02 -0.01 6 6 0.04 -0.04 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 7 1 0.18 0.30 -0.16 0.00 -0.01 0.01 0.00 0.01 0.00 8 6 -0.02 0.01 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 9 1 -0.19 -0.42 0.12 0.04 -0.02 0.01 0.01 -0.02 0.01 10 1 -0.16 -0.01 0.30 0.04 0.00 0.02 -0.01 0.00 0.02 11 6 -0.01 0.00 0.00 0.00 0.04 0.00 0.01 0.07 0.00 12 1 0.02 0.01 0.00 0.11 0.44 -0.22 -0.15 -0.41 0.26 13 1 0.03 0.00 0.02 -0.08 0.43 0.23 0.07 -0.39 -0.28 14 6 -0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 15 1 0.03 0.00 0.02 -0.08 -0.43 0.23 -0.07 -0.39 0.28 16 1 0.02 -0.01 0.00 0.11 -0.44 -0.22 0.15 -0.41 -0.26 28 29 30 A A A Frequencies -- 1328.2329 1388.7123 1443.9755 Red. masses -- 1.1035 2.1699 3.9004 Frc consts -- 1.1470 2.4656 4.7916 IR Inten -- 9.6721 15.5362 1.3763 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.03 0.07 0.12 -0.07 -0.05 0.21 0.04 2 1 -0.06 0.17 0.05 0.15 -0.18 -0.18 0.09 -0.03 0.01 3 6 0.03 -0.02 -0.03 -0.10 0.07 0.12 -0.03 -0.08 -0.06 4 1 -0.26 -0.01 0.42 0.25 0.06 -0.41 0.24 -0.02 -0.05 5 1 -0.15 0.44 0.09 0.01 -0.32 -0.01 0.25 0.08 0.09 6 6 -0.02 -0.03 0.03 0.07 -0.12 -0.06 -0.05 -0.21 0.04 7 1 0.06 0.17 -0.05 0.15 0.18 -0.18 0.09 0.03 0.01 8 6 -0.03 -0.02 0.03 -0.10 -0.07 0.12 -0.03 0.08 -0.06 9 1 0.15 0.44 -0.09 0.01 0.32 -0.01 0.25 -0.08 0.09 10 1 0.26 0.00 -0.42 0.25 -0.06 -0.41 0.24 0.02 -0.05 11 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 0.07 0.26 0.03 12 1 0.00 -0.02 0.01 0.08 0.03 -0.02 -0.30 -0.06 0.12 13 1 0.00 0.00 -0.01 0.05 0.02 0.08 -0.14 -0.04 -0.31 14 6 0.00 0.00 0.00 -0.02 0.04 -0.01 0.07 -0.26 0.03 15 1 0.00 0.00 0.01 0.05 -0.02 0.08 -0.14 0.04 -0.31 16 1 0.00 -0.02 -0.01 0.08 -0.03 -0.02 -0.30 0.05 0.12 31 32 33 A A A Frequencies -- 1605.9127 1609.7302 2704.6780 Red. masses -- 8.9514 7.0483 1.0872 Frc consts -- 13.6015 10.7608 4.6858 IR Inten -- 1.6000 0.1671 0.7422 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.35 -0.12 -0.25 0.21 0.23 0.00 0.00 0.00 2 1 -0.01 -0.03 -0.07 0.08 -0.37 0.00 -0.02 -0.02 0.03 3 6 -0.12 0.15 0.13 0.20 -0.18 -0.20 0.00 -0.01 0.01 4 1 -0.05 0.10 0.04 -0.02 -0.16 0.09 -0.01 0.08 0.00 5 1 -0.11 -0.14 0.02 0.09 0.16 -0.09 0.05 0.05 -0.14 6 6 0.14 0.35 -0.12 0.25 0.21 -0.23 0.00 0.00 0.00 7 1 -0.01 0.03 -0.07 -0.08 -0.37 0.00 0.02 -0.02 -0.03 8 6 -0.12 -0.15 0.13 -0.20 -0.19 0.20 0.00 -0.01 -0.01 9 1 -0.11 0.13 0.01 -0.09 0.16 0.09 -0.05 0.05 0.14 10 1 -0.05 -0.09 0.05 0.02 -0.16 -0.09 0.01 0.08 0.00 11 6 -0.01 0.39 -0.01 -0.01 0.01 -0.01 -0.02 0.00 0.05 12 1 -0.08 0.00 0.19 0.00 -0.02 0.02 0.06 -0.26 -0.39 13 1 0.11 0.00 -0.18 0.06 -0.03 0.02 0.24 0.27 -0.33 14 6 -0.01 -0.39 -0.01 0.01 0.01 0.01 0.02 0.00 -0.05 15 1 0.11 0.00 -0.18 -0.05 -0.03 -0.02 -0.24 0.27 0.33 16 1 -0.08 0.00 0.19 0.00 -0.02 -0.01 -0.06 -0.26 0.39 34 35 36 A A A Frequencies -- 2708.7102 2711.7481 2735.8040 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8808 IR Inten -- 26.4469 10.0100 86.9606 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 2 1 0.09 0.08 -0.11 0.11 0.10 -0.14 0.02 0.02 -0.02 3 6 0.01 0.04 -0.04 0.01 0.04 -0.04 0.00 0.00 0.00 4 1 0.05 -0.36 0.01 0.05 -0.37 0.01 0.01 -0.06 0.00 5 1 -0.18 -0.16 0.53 -0.16 -0.16 0.48 -0.01 -0.01 0.03 6 6 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 7 1 0.09 -0.08 -0.11 -0.11 0.10 0.14 0.02 -0.02 -0.02 8 6 0.01 -0.04 -0.04 -0.01 0.04 0.04 0.00 0.00 0.00 9 1 -0.18 0.16 0.52 0.17 -0.16 -0.49 -0.01 0.01 0.03 10 1 0.05 0.35 0.01 -0.05 -0.37 -0.01 0.01 0.06 0.00 11 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 -0.06 12 1 0.00 -0.02 -0.02 0.01 -0.07 -0.10 -0.06 0.27 0.39 13 1 0.03 0.04 -0.04 0.06 0.07 -0.09 -0.24 -0.29 0.34 14 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.06 15 1 0.03 -0.03 -0.04 -0.06 0.07 0.09 -0.24 0.29 0.34 16 1 0.00 0.02 -0.02 -0.01 -0.07 0.10 -0.06 -0.27 0.39 37 38 39 A A A Frequencies -- 2752.0784 2758.4384 2762.5951 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7204 4.7288 IR Inten -- 65.8927 90.8137 28.1858 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 2 1 -0.37 -0.32 0.47 0.16 0.14 -0.20 -0.02 -0.01 0.02 3 6 0.00 0.02 -0.01 0.00 -0.02 0.00 0.01 -0.03 -0.02 4 1 0.02 -0.16 0.01 -0.04 0.28 -0.03 -0.06 0.50 -0.05 5 1 -0.04 -0.03 0.11 -0.02 -0.04 0.07 -0.10 -0.13 0.32 6 6 -0.03 0.03 0.03 -0.01 0.01 0.02 0.00 0.00 0.00 7 1 0.37 -0.32 -0.47 0.16 -0.14 -0.20 0.01 -0.01 -0.02 8 6 0.00 0.02 0.01 0.00 0.02 0.00 -0.01 -0.03 0.02 9 1 0.04 -0.03 -0.11 -0.02 0.03 0.07 0.10 -0.13 -0.32 10 1 -0.02 -0.16 -0.01 -0.04 -0.28 -0.03 0.06 0.50 0.05 11 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.01 0.02 0.00 12 1 0.01 -0.02 -0.04 -0.07 0.21 0.36 0.04 -0.13 -0.21 13 1 -0.01 -0.01 0.02 0.19 0.20 -0.28 -0.11 -0.12 0.16 14 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.02 0.00 15 1 0.01 -0.01 -0.02 0.19 -0.20 -0.28 0.11 -0.12 -0.16 16 1 -0.01 -0.02 0.04 -0.07 -0.21 0.36 -0.04 -0.13 0.21 40 41 42 A A A Frequencies -- 2763.7514 2771.6746 2774.1415 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8180 4.7522 4.7722 IR Inten -- 118.0426 24.7735 140.8792 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 -0.34 -0.29 0.42 0.04 0.03 -0.04 0.04 0.03 -0.05 3 6 0.01 0.00 -0.02 0.01 -0.03 -0.02 -0.01 0.01 0.01 4 1 -0.01 0.10 -0.01 -0.06 0.51 -0.05 0.03 -0.26 0.03 5 1 -0.07 -0.07 0.20 -0.09 -0.12 0.29 0.06 0.07 -0.18 6 6 0.03 -0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 7 1 -0.34 0.29 0.42 0.04 -0.03 -0.04 -0.04 0.03 0.05 8 6 0.01 0.00 -0.02 0.01 0.03 -0.02 0.01 0.01 -0.01 9 1 -0.07 0.07 0.20 -0.09 0.12 0.29 -0.06 0.07 0.19 10 1 -0.01 -0.10 -0.01 -0.06 -0.51 -0.05 -0.03 -0.26 -0.03 11 6 0.00 -0.01 -0.01 0.01 0.02 0.00 0.01 0.04 0.00 12 1 -0.03 0.10 0.17 0.04 -0.11 -0.20 0.07 -0.22 -0.37 13 1 0.07 0.07 -0.11 -0.12 -0.13 0.18 -0.21 -0.22 0.31 14 6 0.00 0.01 -0.01 0.01 -0.02 0.00 -0.01 0.04 0.00 15 1 0.07 -0.07 -0.11 -0.13 0.13 0.18 0.21 -0.22 -0.31 16 1 -0.03 -0.10 0.16 0.04 0.12 -0.20 -0.07 -0.22 0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.24358 466.78830 734.91800 X 0.99964 -0.00016 -0.02685 Y 0.00016 1.00000 -0.00001 Z 0.02685 0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11786 Rotational constants (GHZ): 4.39919 3.86629 2.45570 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.8 (Joules/Mol) 81.09365 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.66 288.51 391.80 510.88 585.42 (Kelvin) 672.55 852.36 952.53 1025.81 1146.42 1241.91 1291.97 1329.73 1333.79 1373.59 1400.69 1490.02 1507.61 1571.57 1572.12 1629.30 1692.65 1795.38 1867.64 1879.23 1905.17 1911.03 1998.04 2077.56 2310.55 2316.04 3891.42 3897.22 3901.60 3936.21 3959.62 3968.77 3974.75 3976.42 3987.82 3991.37 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.776 77.509 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.934 Vibration 1 0.616 1.908 2.736 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129052D-45 -45.889235 -105.663869 Total V=0 0.357070D+14 13.552754 31.206369 Vib (Bot) 0.328792D-58 -58.483079 -134.662266 Vib (Bot) 1 0.140010D+01 0.146158 0.336541 Vib (Bot) 2 0.994156D+00 -0.002545 -0.005861 Vib (Bot) 3 0.708853D+00 -0.149444 -0.344107 Vib (Bot) 4 0.517883D+00 -0.285768 -0.658006 Vib (Bot) 5 0.435827D+00 -0.360686 -0.830509 Vib (Bot) 6 0.361616D+00 -0.441752 -1.017173 Vib (Bot) 7 0.254011D+00 -0.595148 -1.370378 Vib (V=0) 0.909724D+01 0.958910 2.207972 Vib (V=0) 1 0.198670D+01 0.298132 0.686474 Vib (V=0) 2 0.161281D+01 0.207583 0.477978 Vib (V=0) 3 0.136745D+01 0.135912 0.312949 Vib (V=0) 4 0.121986D+01 0.086311 0.198739 Vib (V=0) 5 0.116328D+01 0.065686 0.151247 Vib (V=0) 6 0.111706D+01 0.048077 0.110702 Vib (V=0) 7 0.106082D+01 0.025643 0.059044 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134291D+06 5.128047 11.807764 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004335 0.000008935 -0.000004336 2 1 -0.000000606 -0.000000020 0.000000828 3 6 0.000010126 0.000000411 0.000001197 4 1 0.000000069 -0.000000118 -0.000000067 5 1 -0.000000969 -0.000000607 0.000000674 6 6 -0.000008444 -0.000012409 -0.000007551 7 1 -0.000000859 0.000000067 0.000000448 8 6 0.000020891 0.000001498 -0.000001026 9 1 -0.000002588 0.000000343 0.000003365 10 1 -0.000002695 0.000002307 0.000001506 11 6 -0.000014681 0.000016975 0.000005561 12 1 0.000001457 0.000000470 -0.000002694 13 1 0.000005374 0.000000139 0.000000845 14 6 -0.000005283 -0.000017730 0.000002189 15 1 0.000001262 -0.000000222 -0.000000373 16 1 0.000001280 -0.000000041 -0.000000568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020891 RMS 0.000006300 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015090 RMS 0.000002712 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.10200 0.00172 0.00750 0.00994 0.01027 Eigenvalues --- 0.01718 0.01915 0.02329 0.02699 0.02798 Eigenvalues --- 0.03030 0.03066 0.03218 0.04148 0.04157 Eigenvalues --- 0.04302 0.04757 0.04799 0.05106 0.06053 Eigenvalues --- 0.06091 0.06243 0.07165 0.08994 0.10733 Eigenvalues --- 0.11016 0.12591 0.13264 0.25790 0.25891 Eigenvalues --- 0.25936 0.26063 0.26621 0.27253 0.27335 Eigenvalues --- 0.27569 0.27905 0.28108 0.40488 0.56160 Eigenvalues --- 0.56703 0.64385 Eigenvectors required to have negative eigenvalues: R6 R11 R14 R3 D43 1 0.59269 0.59261 -0.16024 0.15737 -0.15619 D39 D5 D20 R2 R8 1 0.15618 -0.13973 0.13971 -0.13643 -0.13640 Angle between quadratic step and forces= 91.43 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003338 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R2 2.60740 0.00001 0.00000 -0.00002 -0.00002 2.60738 R3 2.66660 -0.00001 0.00000 0.00001 0.00001 2.66661 R4 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R5 2.05141 0.00000 0.00000 -0.00001 -0.00001 2.05141 R6 3.99600 -0.00001 0.00000 0.00027 0.00027 3.99626 R7 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R8 2.60737 0.00001 0.00000 0.00001 0.00001 2.60738 R9 2.05140 0.00000 0.00000 0.00001 0.00001 2.05141 R10 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 R11 3.99633 -0.00001 0.00000 -0.00006 -0.00006 3.99626 R12 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 R13 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R14 2.61114 0.00002 0.00000 0.00000 0.00000 2.61114 R15 2.04620 0.00000 0.00000 -0.00001 -0.00001 2.04619 R16 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04720 A1 2.09685 0.00000 0.00000 0.00000 0.00000 2.09686 A2 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 A3 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A4 2.11111 0.00000 0.00000 0.00002 0.00002 2.11113 A5 2.12518 0.00000 0.00000 0.00002 0.00002 2.12521 A6 1.74405 0.00000 0.00000 -0.00004 -0.00004 1.74401 A7 1.97861 0.00000 0.00000 0.00001 0.00001 1.97862 A8 1.78134 0.00000 0.00000 0.00000 0.00000 1.78134 A9 1.52545 0.00000 0.00000 -0.00008 -0.00008 1.52537 A10 2.06546 0.00000 0.00000 0.00000 0.00000 2.06545 A11 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A12 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A13 2.12522 0.00000 0.00000 -0.00001 -0.00001 2.12521 A14 2.11114 0.00000 0.00000 -0.00001 -0.00001 2.11113 A15 1.74399 0.00000 0.00000 0.00002 0.00002 1.74401 A16 1.97863 0.00000 0.00000 -0.00001 -0.00001 1.97862 A17 1.52534 0.00000 0.00000 0.00003 0.00003 1.52537 A18 1.78131 0.00000 0.00000 0.00003 0.00003 1.78134 A19 1.57208 0.00000 0.00000 0.00001 0.00001 1.57209 A20 1.56395 0.00000 0.00000 0.00006 0.00006 1.56401 A21 1.91788 0.00000 0.00000 0.00002 0.00002 1.91790 A22 1.99325 0.00000 0.00000 0.00000 0.00000 1.99325 A23 2.10575 0.00000 0.00000 -0.00001 -0.00001 2.10574 A24 2.11015 0.00000 0.00000 -0.00002 -0.00002 2.11013 A25 1.91792 0.00000 0.00000 -0.00003 -0.00003 1.91790 A26 1.56405 0.00000 0.00000 -0.00004 -0.00004 1.56401 A27 1.57214 0.00000 0.00000 -0.00006 -0.00006 1.57209 A28 2.11011 0.00000 0.00000 0.00002 0.00002 2.11013 A29 2.10572 0.00000 0.00000 0.00002 0.00002 2.10574 A30 1.99324 0.00000 0.00000 0.00001 0.00001 1.99325 D1 -0.01225 0.00000 0.00000 0.00006 0.00006 -0.01219 D2 -2.73946 0.00000 0.00000 -0.00007 -0.00007 -2.73953 D3 1.91867 0.00000 0.00000 0.00004 0.00004 1.91871 D4 -2.97163 0.00000 0.00000 0.00003 0.00003 -2.97159 D5 0.58435 0.00000 0.00000 -0.00010 -0.00010 0.58425 D6 -1.04071 0.00000 0.00000 0.00002 0.00002 -1.04069 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.96260 0.00000 0.00000 -0.00001 -0.00001 -2.96261 D9 2.96259 0.00000 0.00000 0.00003 0.00003 2.96261 D10 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D11 0.90882 0.00000 0.00000 0.00000 0.00000 0.90882 D12 3.05444 0.00000 0.00000 0.00000 0.00000 3.05445 D13 -1.23550 0.00000 0.00000 0.00001 0.00001 -1.23549 D14 3.08785 0.00000 0.00000 0.00000 0.00000 3.08785 D15 -1.04971 0.00000 0.00000 0.00000 0.00000 -1.04971 D16 0.94353 0.00000 0.00000 0.00001 0.00001 0.94354 D17 -1.21708 0.00000 0.00000 -0.00001 -0.00001 -1.21709 D18 0.92855 0.00000 0.00000 -0.00001 -0.00001 0.92854 D19 2.92178 0.00000 0.00000 0.00000 0.00000 2.92179 D20 -0.58423 0.00000 0.00000 -0.00002 -0.00002 -0.58425 D21 2.97151 0.00000 0.00000 0.00009 0.00009 2.97159 D22 1.04066 0.00000 0.00000 0.00003 0.00003 1.04069 D23 2.73956 0.00000 0.00000 -0.00003 -0.00003 2.73953 D24 0.01211 0.00000 0.00000 0.00008 0.00008 0.01219 D25 -1.91874 0.00000 0.00000 0.00002 0.00002 -1.91871 D26 1.23549 0.00000 0.00000 0.00000 0.00000 1.23549 D27 -3.05445 0.00000 0.00000 0.00000 0.00000 -3.05445 D28 -0.90883 0.00000 0.00000 0.00000 0.00000 -0.90882 D29 -2.92178 0.00000 0.00000 -0.00001 -0.00001 -2.92179 D30 -0.92853 0.00000 0.00000 -0.00001 -0.00001 -0.92854 D31 1.21709 0.00000 0.00000 0.00000 0.00000 1.21709 D32 -0.94353 0.00000 0.00000 -0.00001 -0.00001 -0.94354 D33 1.04972 0.00000 0.00000 -0.00001 -0.00001 1.04971 D34 -3.08785 0.00000 0.00000 0.00000 0.00000 -3.08785 D35 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D36 -1.78048 0.00000 0.00000 0.00006 0.00006 -1.78043 D37 1.78855 0.00000 0.00000 -0.00009 -0.00009 1.78847 D38 -1.78845 0.00000 0.00000 -0.00002 -0.00002 -1.78847 D39 2.71425 0.00000 0.00000 0.00004 0.00004 2.71429 D40 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D41 1.78036 0.00000 0.00000 0.00007 0.00007 1.78043 D42 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D43 -2.71427 0.00000 0.00000 -0.00002 -0.00002 -2.71429 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000124 0.001800 YES RMS Displacement 0.000033 0.001200 YES Predicted change in Energy= 1.362496D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3798 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4111 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0819 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0856 -DE/DX = 0.0 ! ! R6 R(3,14) 2.1146 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3798 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0856 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R11 R(8,11) 2.1148 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0833 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0828 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0828 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.1409 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.3422 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.7125 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.9577 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.764 -DE/DX = 0.0 ! ! A6 A(1,3,14) 99.9268 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.366 -DE/DX = 0.0 ! ! A8 A(4,3,14) 102.0633 -DE/DX = 0.0 ! ! A9 A(5,3,14) 87.4019 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.3419 -DE/DX = 0.0 ! ! A11 A(1,6,8) 120.7129 -DE/DX = 0.0 ! ! A12 A(7,6,8) 120.141 -DE/DX = 0.0 ! ! A13 A(6,8,9) 121.7662 -DE/DX = 0.0 ! ! A14 A(6,8,10) 120.9593 -DE/DX = 0.0 ! ! A15 A(6,8,11) 99.923 -DE/DX = 0.0 ! ! A16 A(9,8,10) 113.3669 -DE/DX = 0.0 ! ! A17 A(9,8,11) 87.3954 -DE/DX = 0.0 ! ! A18 A(10,8,11) 102.0616 -DE/DX = 0.0 ! ! A19 A(8,11,12) 90.0735 -DE/DX = 0.0 ! ! A20 A(8,11,13) 89.6078 -DE/DX = 0.0 ! ! A21 A(8,11,14) 109.8865 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.2047 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.6505 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.9027 -DE/DX = 0.0 ! ! A25 A(3,14,11) 109.889 -DE/DX = 0.0 ! ! A26 A(3,14,15) 89.6134 -DE/DX = 0.0 ! ! A27 A(3,14,16) 90.0772 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.9003 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.6489 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.204 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.7021 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -156.9595 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 109.9317 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -170.2618 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 33.4808 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -59.628 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -169.7447 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) 169.7436 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) -0.0011 -DE/DX = 0.0 ! ! D11 D(1,3,14,11) 52.0715 -DE/DX = 0.0 ! ! D12 D(1,3,14,15) 175.0068 -DE/DX = 0.0 ! ! D13 D(1,3,14,16) -70.7892 -DE/DX = 0.0 ! ! D14 D(4,3,14,11) 176.9207 -DE/DX = 0.0 ! ! D15 D(4,3,14,15) -60.1441 -DE/DX = 0.0 ! ! D16 D(4,3,14,16) 54.06 -DE/DX = 0.0 ! ! D17 D(5,3,14,11) -69.7336 -DE/DX = 0.0 ! ! D18 D(5,3,14,15) 53.2017 -DE/DX = 0.0 ! ! D19 D(5,3,14,16) 167.4058 -DE/DX = 0.0 ! ! D20 D(1,6,8,9) -33.474 -DE/DX = 0.0 ! ! D21 D(1,6,8,10) 170.2549 -DE/DX = 0.0 ! ! D22 D(1,6,8,11) 59.6252 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) 156.9652 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) 0.6941 -DE/DX = 0.0 ! ! D25 D(7,6,8,11) -109.9356 -DE/DX = 0.0 ! ! D26 D(6,8,11,12) 70.7885 -DE/DX = 0.0 ! ! D27 D(6,8,11,13) -175.0068 -DE/DX = 0.0 ! ! D28 D(6,8,11,14) -52.0719 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) -167.4056 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) -53.2009 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) 69.7341 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) -54.0604 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) 60.1443 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) -176.9207 -DE/DX = 0.0 ! ! D35 D(8,11,14,3) 0.0003 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) -102.0142 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) 102.4766 -DE/DX = 0.0 ! ! D38 D(12,11,14,3) -102.4704 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 155.515 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0059 -DE/DX = 0.0 ! ! D41 D(13,11,14,3) 102.0073 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -0.0073 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 17 17:30:59 2017.