Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8028. 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 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_berny_pm6_2. 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 1.28788 0.66115 -0.29529 C 0.49986 1.41087 0.51426 C 1.2157 -0.77806 -0.2932 H 1.76131 -1.3002 -1.07942 C 0.35472 -1.4424 0.51746 H 0.19219 -2.50841 0.4281 H 1.8832 1.12361 -1.08289 H 0.44073 2.4868 0.41944 H 0.08148 1.03852 1.44315 H -0.01901 -1.02842 1.44826 C -1.47155 0.74309 -0.2533 H -1.2221 1.30543 -1.14435 C -1.53124 -0.61109 -0.25203 H -2.0148 -1.16545 0.54232 H -1.33821 -1.19344 -1.14468 H -1.89704 1.3402 0.54272 Add virtual bond connecting atoms C11 and C2 Dist= 4.19D+00. Add virtual bond connecting atoms C11 and H9 Dist= 4.38D+00. Add virtual bond connecting atoms C13 and C5 Dist= 4.16D+00. Add virtual bond connecting atoms C13 and H10 Dist= 4.37D+00. Add virtual bond connecting atoms H14 and H10 Dist= 4.15D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3559 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.441 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0817 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0847 calculate D2E/DX2 analytically ! ! R6 R(2,11) 2.2185 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.0902 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.3564 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.082 calculate D2E/DX2 analytically ! ! R10 R(5,10) 1.0851 calculate D2E/DX2 analytically ! ! R11 R(5,13) 2.2 calculate D2E/DX2 analytically ! ! R12 R(9,11) 2.3189 calculate D2E/DX2 analytically ! ! R13 R(10,13) 2.3134 calculate D2E/DX2 analytically ! ! R14 R(10,14) 2.1961 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0828 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.3555 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.0822 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.0826 calculate D2E/DX2 analytically ! ! R19 R(13,15) 1.0831 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.4849 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.94 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 116.875 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 121.966 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 123.0705 calculate D2E/DX2 analytically ! ! A6 A(1,2,11) 98.247 calculate D2E/DX2 analytically ! ! A7 A(8,2,9) 113.2925 calculate D2E/DX2 analytically ! ! A8 A(8,2,11) 102.7381 calculate D2E/DX2 analytically ! ! A9 A(1,3,4) 116.8876 calculate D2E/DX2 analytically ! ! A10 A(1,3,5) 121.4545 calculate D2E/DX2 analytically ! ! A11 A(4,3,5) 120.9395 calculate D2E/DX2 analytically ! ! A12 A(3,5,6) 121.9052 calculate D2E/DX2 analytically ! ! A13 A(3,5,10) 122.9862 calculate D2E/DX2 analytically ! ! A14 A(3,5,13) 98.629 calculate D2E/DX2 analytically ! ! A15 A(6,5,10) 113.2645 calculate D2E/DX2 analytically ! ! A16 A(6,5,13) 102.3936 calculate D2E/DX2 analytically ! ! A17 A(5,10,14) 86.2925 calculate D2E/DX2 analytically ! ! A18 A(2,11,12) 85.6226 calculate D2E/DX2 analytically ! ! A19 A(2,11,13) 109.8481 calculate D2E/DX2 analytically ! ! A20 A(2,11,16) 85.9175 calculate D2E/DX2 analytically ! ! A21 A(9,11,12) 112.4318 calculate D2E/DX2 analytically ! ! A22 A(9,11,13) 98.9798 calculate D2E/DX2 analytically ! ! A23 A(9,11,16) 69.8126 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 121.9893 calculate D2E/DX2 analytically ! ! A25 A(12,11,16) 114.1624 calculate D2E/DX2 analytically ! ! A26 A(13,11,16) 122.2216 calculate D2E/DX2 analytically ! ! A27 A(5,13,11) 109.8817 calculate D2E/DX2 analytically ! ! A28 A(5,13,14) 86.1456 calculate D2E/DX2 analytically ! ! A29 A(5,13,15) 86.1192 calculate D2E/DX2 analytically ! ! A30 A(10,13,11) 98.7501 calculate D2E/DX2 analytically ! ! A31 A(10,13,15) 113.0927 calculate D2E/DX2 analytically ! ! A32 A(11,13,14) 122.1339 calculate D2E/DX2 analytically ! ! A33 A(11,13,15) 121.9042 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 114.1399 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,8) -170.865 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,9) 24.8623 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,11) -60.1898 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.7533 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,9) -165.026 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,11) 109.9219 calculate D2E/DX2 analytically ! ! D7 D(2,1,3,4) 170.4777 calculate D2E/DX2 analytically ! ! D8 D(2,1,3,5) 0.1046 calculate D2E/DX2 analytically ! ! D9 D(7,1,3,4) -0.0177 calculate D2E/DX2 analytically ! ! D10 D(7,1,3,5) -170.3909 calculate D2E/DX2 analytically ! ! D11 D(1,2,11,12) -70.6403 calculate D2E/DX2 analytically ! ! D12 D(1,2,11,13) 51.8553 calculate D2E/DX2 analytically ! ! D13 D(1,2,11,16) 174.7125 calculate D2E/DX2 analytically ! ! D14 D(8,2,11,12) 54.8955 calculate D2E/DX2 analytically ! ! D15 D(8,2,11,13) 177.3911 calculate D2E/DX2 analytically ! ! D16 D(8,2,11,16) -59.7517 calculate D2E/DX2 analytically ! ! D17 D(1,3,5,6) 171.1593 calculate D2E/DX2 analytically ! ! D18 D(1,3,5,10) -25.3502 calculate D2E/DX2 analytically ! ! D19 D(1,3,5,13) 60.6601 calculate D2E/DX2 analytically ! ! D20 D(4,3,5,6) 1.1738 calculate D2E/DX2 analytically ! ! D21 D(4,3,5,10) 164.6642 calculate D2E/DX2 analytically ! ! D22 D(4,3,5,13) -109.3254 calculate D2E/DX2 analytically ! ! D23 D(3,5,10,14) 118.242 calculate D2E/DX2 analytically ! ! D24 D(6,5,10,14) -76.982 calculate D2E/DX2 analytically ! ! D25 D(3,5,13,11) -52.2785 calculate D2E/DX2 analytically ! ! D26 D(3,5,13,14) -175.1346 calculate D2E/DX2 analytically ! ! D27 D(3,5,13,15) 70.3205 calculate D2E/DX2 analytically ! ! D28 D(6,5,13,11) -177.7761 calculate D2E/DX2 analytically ! ! D29 D(6,5,13,14) 59.3678 calculate D2E/DX2 analytically ! ! D30 D(6,5,13,15) -55.1771 calculate D2E/DX2 analytically ! ! D31 D(5,10,13,14) 122.3221 calculate D2E/DX2 analytically ! ! D32 D(2,11,13,5) 0.2105 calculate D2E/DX2 analytically ! ! D33 D(2,11,13,10) 26.4246 calculate D2E/DX2 analytically ! ! D34 D(2,11,13,14) 98.4168 calculate D2E/DX2 analytically ! ! D35 D(2,11,13,15) -97.858 calculate D2E/DX2 analytically ! ! D36 D(9,11,13,5) -25.9868 calculate D2E/DX2 analytically ! ! D37 D(9,11,13,10) 0.2273 calculate D2E/DX2 analytically ! ! D38 D(9,11,13,14) 72.2195 calculate D2E/DX2 analytically ! ! D39 D(9,11,13,15) -124.0553 calculate D2E/DX2 analytically ! ! D40 D(12,11,13,5) 97.668 calculate D2E/DX2 analytically ! ! D41 D(12,11,13,10) 123.8821 calculate D2E/DX2 analytically ! ! D42 D(12,11,13,14) -164.1257 calculate D2E/DX2 analytically ! ! D43 D(12,11,13,15) -0.4005 calculate D2E/DX2 analytically ! ! D44 D(16,11,13,5) -97.7238 calculate D2E/DX2 analytically ! ! D45 D(16,11,13,10) -71.5097 calculate D2E/DX2 analytically ! ! D46 D(16,11,13,14) 0.4825 calculate D2E/DX2 analytically ! ! D47 D(16,11,13,15) 164.2077 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.287875 0.661152 -0.295287 2 6 0 0.499861 1.410873 0.514262 3 6 0 1.215704 -0.778062 -0.293204 4 1 0 1.761311 -1.300195 -1.079421 5 6 0 0.354716 -1.442401 0.517457 6 1 0 0.192194 -2.508405 0.428095 7 1 0 1.883201 1.123612 -1.082892 8 1 0 0.440726 2.486798 0.419443 9 1 0 0.081480 1.038524 1.443149 10 1 0 -0.019014 -1.028423 1.448255 11 6 0 -1.471546 0.743089 -0.253304 12 1 0 -1.222099 1.305430 -1.144354 13 6 0 -1.531236 -0.611093 -0.252030 14 1 0 -2.014797 -1.165452 0.542316 15 1 0 -1.338205 -1.193441 -1.144677 16 1 0 -1.897037 1.340197 0.542722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355882 0.000000 3 C 1.441024 2.440465 0.000000 4 H 2.164692 3.388358 1.090159 0.000000 5 C 2.440548 2.856965 1.356399 2.132780 0.000000 6 H 3.430727 3.932280 2.135868 2.488876 1.082018 7 H 1.090231 2.132381 2.164607 2.426872 3.388481 8 H 2.135763 1.081713 3.430418 4.281571 3.931362 9 H 2.149409 1.084674 2.757058 3.828159 2.662058 10 H 2.757274 2.663032 2.149393 3.103637 1.085098 11 C 2.760956 2.218454 3.088172 3.912652 2.950538 12 H 2.726899 2.393172 3.317873 3.961595 3.577504 13 C 3.093197 2.966632 2.752318 3.464145 2.200000 14 H 3.865967 3.600242 3.359211 4.111834 2.385773 15 H 3.325248 3.593469 2.723967 3.102040 2.385509 16 H 3.362592 2.398109 3.856806 4.794427 3.579648 6 7 8 9 10 6 H 0.000000 7 H 4.281838 0.000000 8 H 5.001389 2.489181 0.000000 9 H 3.690975 3.103920 1.809566 0.000000 10 H 1.809885 3.828365 3.691422 2.069395 0.000000 11 C 3.715447 3.476685 2.673929 2.318863 2.853666 12 H 4.360981 3.111225 2.570229 2.909593 3.689974 13 C 2.651900 3.918917 3.733154 2.862817 2.313428 14 H 2.585997 4.803697 4.402683 3.172284 2.196054 15 H 2.558293 3.968628 4.376668 3.700543 2.913896 16 H 4.380612 4.120647 2.606727 2.194608 3.155522 11 12 13 14 15 11 C 0.000000 12 H 1.082784 0.000000 13 C 1.355497 2.136555 0.000000 14 H 2.137911 3.094913 1.082650 0.000000 15 H 2.135995 2.501567 1.083148 1.817830 0.000000 16 H 1.082237 1.817409 2.138451 2.508415 3.094985 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 -1.287875 -0.661152 -0.295287 2 6 0 -0.499861 -1.410873 0.514262 3 6 0 -1.215704 0.778062 -0.293204 4 1 0 -1.761311 1.300195 -1.079421 5 6 0 -0.354716 1.442401 0.517457 6 1 0 -0.192193 2.508405 0.428095 7 1 0 -1.883201 -1.123612 -1.082892 8 1 0 -0.440726 -2.486798 0.419443 9 1 0 -0.081480 -1.038524 1.443149 10 1 0 0.019014 1.028423 1.448255 11 6 0 1.471546 -0.743089 -0.253304 12 1 0 1.222099 -1.305430 -1.144354 13 6 0 1.531236 0.611093 -0.252030 14 1 0 2.014797 1.165452 0.542316 15 1 0 1.338205 1.193441 -1.144677 16 1 0 1.897037 -1.340197 0.542722 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3351541 3.7616818 2.3977824 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.433731086838 -1.249396095053 -0.558011560601 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.944600673563 -2.666163708765 0.971814340550 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.297347209818 1.470324188881 -0.554075261067 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 13 - 13 -3.328394851920 2.457012735284 -2.039810072086 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 14 - 17 -0.670315477345 2.725742687705 0.977852015545 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -0.363193071777 4.740198253192 0.808982308858 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -3.558734331955 -2.123318655382 -2.046369311493 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -0.832852056811 -4.699367316874 0.792632398356 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -0.153975047347 -1.962526204390 2.727156378948 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 0.035931740203 1.943437525218 2.736805320582 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 2.780818862747 -1.404235452370 -0.478675188364 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 2.309432171357 -2.466905857273 -2.162515659072 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C13 Shell 13 SP 6 bf 28 - 31 2.893617041179 1.154797642955 -0.476267677271 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 32 - 32 3.807415073935 2.202384180293 1.024828717482 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 2.528841499029 2.255275937650 -2.163126040613 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 3.584880137109 -2.532606177838 1.025595946292 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.5903094422 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) = 0.107978290980 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.17D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.52D-03 Max=3.02D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.38D-04 Max=4.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.42D-05 Max=6.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.24D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.40D-06 Max=2.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.72D-07 Max=3.70D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=7.06D-08 Max=7.77D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.45D-08 Max=1.23D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.07D-09 Max=9.42D-09 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 -- -1.05861 -0.95808 -0.93356 -0.80524 -0.75249 Alpha occ. eigenvalues -- -0.66053 -0.62073 -0.58876 -0.53695 -0.51524 Alpha occ. eigenvalues -- -0.50776 -0.46082 -0.45499 -0.43928 -0.42899 Alpha occ. eigenvalues -- -0.33626 -0.33336 Alpha virt. eigenvalues -- 0.01639 0.03838 0.09224 0.17646 0.19504 Alpha virt. eigenvalues -- 0.20991 0.21542 0.21698 0.21986 0.22169 Alpha virt. eigenvalues -- 0.22886 0.23604 0.23723 0.23871 0.24638 Alpha virt. eigenvalues -- 0.24644 0.24901 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05861 -0.95808 -0.93356 -0.80524 -0.75249 1 1 C 1S 0.41796 -0.29964 -0.29635 -0.27828 0.17476 2 1PX 0.09040 0.00564 -0.07293 0.13753 -0.02621 3 1PY 0.05387 -0.05291 0.21266 -0.21268 -0.10824 4 1PZ 0.06378 -0.01852 -0.07028 0.18343 0.00407 5 2 C 1S 0.35054 -0.11803 -0.46909 0.36230 0.02724 6 1PX -0.03556 0.10601 0.05685 0.06597 -0.15179 7 1PY 0.10206 -0.04790 -0.00048 -0.08989 0.03276 8 1PZ -0.06142 0.04330 0.06592 0.12171 -0.06291 9 3 C 1S 0.41910 -0.28743 0.30569 -0.28073 -0.17180 10 1PX 0.08537 0.01516 0.09304 0.15785 0.01244 11 1PY -0.06203 0.06039 0.20236 0.19569 -0.11171 12 1PZ 0.06385 -0.01544 0.07107 0.18366 -0.00861 13 4 H 1S 0.13921 -0.11613 0.13875 -0.19481 -0.10978 14 5 C 1S 0.35365 -0.09736 0.47216 0.36057 -0.03175 15 1PX -0.04518 0.10973 -0.06101 0.07552 0.15508 16 1PY -0.09768 0.03687 0.00509 0.08280 0.01872 17 1PZ -0.06194 0.04012 -0.06695 0.12310 0.05965 18 6 H 1S 0.12202 -0.01949 0.22153 0.21485 0.01300 19 7 H 1S 0.13874 -0.12155 -0.13470 -0.19349 0.11333 20 8 H 1S 0.12050 -0.02920 -0.22060 0.21542 -0.01408 21 9 H 1S 0.16304 -0.01383 -0.17156 0.23423 -0.05190 22 10 H 1S 0.16424 -0.00628 0.17117 0.23412 0.04703 23 11 C 1S 0.27477 0.51102 -0.11402 -0.11919 -0.40902 24 1PX -0.04050 0.04218 0.03019 -0.04874 -0.00965 25 1PY 0.06779 0.15282 0.07020 -0.07389 0.28969 26 1PZ 0.01222 -0.00224 -0.00855 0.05631 -0.00190 27 12 H 1S 0.11861 0.19212 -0.07935 -0.05220 -0.27575 28 13 C 1S 0.27647 0.51540 0.09048 -0.11355 0.40928 29 1PX -0.04682 0.02816 -0.02632 -0.04222 0.03762 30 1PY -0.06279 -0.15280 0.08052 0.08189 0.28709 31 1PZ 0.01232 -0.00229 0.00944 0.05714 0.00122 32 14 H 1S 0.11434 0.20852 0.06702 -0.00699 0.29321 33 15 H 1S 0.11949 0.19536 0.07034 -0.04898 0.27576 34 16 H 1S 0.11345 0.20529 -0.07644 -0.01083 -0.29351 6 7 8 9 10 O O O O O Eigenvalues -- -0.66053 -0.62073 -0.58876 -0.53695 -0.51524 1 1 C 1S -0.27859 -0.00332 0.02268 -0.01582 -0.01751 2 1PX 0.07822 -0.14052 -0.19055 -0.14539 -0.14869 3 1PY 0.15211 -0.29840 0.04901 0.28978 -0.00013 4 1PZ 0.12006 -0.23082 -0.14220 -0.18680 -0.07025 5 2 C 1S 0.24339 0.06052 -0.00695 -0.00392 0.03160 6 1PX 0.15230 -0.04492 0.07784 0.25448 0.01425 7 1PY -0.13062 -0.34886 -0.10609 -0.06036 -0.08736 8 1PZ 0.25058 -0.15487 0.14782 0.28928 0.15785 9 3 C 1S 0.27872 -0.00517 0.02522 -0.01716 -0.01175 10 1PX -0.06233 -0.10957 -0.19606 -0.17426 -0.13255 11 1PY 0.16142 0.31073 -0.02781 -0.27359 0.01314 12 1PZ -0.12152 -0.22883 -0.14373 -0.18807 -0.04743 13 4 H 1S 0.25604 0.23820 0.14102 0.06136 0.07459 14 5 C 1S -0.24288 0.06245 -0.00905 -0.00394 0.03713 15 1PX -0.16337 -0.00952 0.08713 0.25929 0.01211 16 1PY -0.11158 0.35372 0.09650 0.03775 0.03490 17 1PZ -0.25346 -0.15206 0.14743 0.28834 0.16894 18 6 H 1S -0.19197 0.26454 0.06145 0.04312 0.03010 19 7 H 1S -0.25459 0.24006 0.13813 0.06184 0.08974 20 8 H 1S 0.19405 0.26248 0.06302 0.04037 0.06535 21 9 H 1S 0.24250 -0.15301 0.10082 0.23260 0.09884 22 10 H 1S -0.24423 -0.15168 0.09952 0.23073 0.11792 23 11 C 1S -0.14447 0.01768 -0.00435 -0.02426 0.01064 24 1PX -0.01848 0.00080 0.18696 -0.13432 -0.06239 25 1PY 0.10039 -0.07412 -0.05238 -0.20501 0.56349 26 1PZ 0.03893 -0.13427 0.43612 -0.20981 -0.04719 27 12 H 1S -0.12100 0.11309 -0.24505 0.20138 -0.17403 28 13 C 1S 0.14539 0.01359 -0.00406 -0.02425 0.01202 29 1PX 0.02795 0.00657 0.19157 -0.11494 -0.11337 30 1PY 0.09715 0.07147 0.03510 0.21641 -0.55543 31 1PZ -0.04455 -0.13398 0.43646 -0.20833 -0.04321 32 14 H 1S 0.07670 -0.02941 0.28212 -0.05932 -0.25964 33 15 H 1S 0.12407 0.11054 -0.24515 0.20041 -0.17674 34 16 H 1S -0.07917 -0.02688 0.28148 -0.05977 -0.26261 11 12 13 14 15 O O O O O Eigenvalues -- -0.50776 -0.46082 -0.45499 -0.43928 -0.42899 1 1 C 1S 0.05513 -0.07465 -0.02298 0.05064 0.02044 2 1PX 0.15101 0.23860 0.33588 0.01512 -0.11072 3 1PY 0.00175 0.00549 0.10754 0.41748 0.01195 4 1PZ 0.22359 0.21890 -0.27623 0.16626 -0.12732 5 2 C 1S 0.05277 0.04257 0.00059 0.00677 -0.00132 6 1PX -0.05611 -0.13421 0.29892 -0.06006 0.11409 7 1PY 0.48561 -0.05454 -0.03419 -0.32069 0.06846 8 1PZ 0.09140 -0.30723 -0.24521 -0.05864 0.20007 9 3 C 1S -0.05645 0.07583 -0.02143 0.05021 -0.02069 10 1PX -0.16554 -0.24622 0.31549 -0.02524 0.11225 11 1PY 0.02133 0.03262 -0.13928 -0.41734 0.00665 12 1PZ -0.22613 -0.20889 -0.28667 0.16895 0.12600 13 4 H 1S 0.15700 0.27885 -0.02941 -0.23098 -0.13889 14 5 C 1S -0.04928 -0.04277 -0.00033 0.00698 0.00127 15 1PX 0.10240 0.11808 0.30899 -0.03202 -0.10696 16 1PY 0.48342 -0.06763 0.00433 0.32735 0.07568 17 1PZ -0.07317 0.31378 -0.23788 -0.05987 -0.19990 18 6 H 1S 0.34224 -0.08405 0.05599 0.27281 0.06188 19 7 H 1S -0.14907 -0.27922 -0.03976 -0.22775 0.14177 20 8 H 1S -0.33814 0.08320 0.05763 0.27110 -0.06552 21 9 H 1S 0.17025 -0.23063 -0.07498 -0.17255 0.16758 22 10 H 1S -0.16010 0.23153 -0.06980 -0.17521 -0.16639 23 11 C 1S 0.01507 0.00517 -0.02035 0.00670 -0.00408 24 1PX -0.00680 -0.08852 -0.29936 0.14760 -0.16930 25 1PY 0.02876 -0.00322 0.07046 0.05644 0.01162 26 1PZ 0.03158 -0.24627 0.18045 -0.03364 -0.39554 27 12 H 1S -0.03009 0.18516 -0.08310 -0.02449 0.29186 28 13 C 1S -0.01374 -0.00450 -0.02046 0.00552 0.00403 29 1PX -0.00047 0.09901 -0.30421 0.14397 0.17007 30 1PY -0.03110 -0.00784 -0.04438 -0.06968 -0.00471 31 1PZ -0.03588 0.23816 0.19012 -0.03044 0.39585 32 14 H 1S -0.03623 0.17940 -0.02211 0.00396 0.30190 33 15 H 1S 0.01087 -0.18034 -0.09145 -0.02718 -0.29255 34 16 H 1S 0.00950 -0.17851 -0.02647 0.00107 -0.30173 16 17 18 19 20 O O V V V Eigenvalues -- -0.33626 -0.33336 0.01639 0.03838 0.09224 1 1 C 1S -0.00522 -0.00148 0.00538 0.01545 0.05015 2 1PX 0.36829 -0.15703 -0.28253 -0.31161 -0.33144 3 1PY -0.00119 -0.02161 -0.03303 0.01191 0.01690 4 1PZ -0.32081 0.17393 0.23548 0.24683 0.29540 5 2 C 1S 0.06092 -0.02259 0.05342 -0.01201 0.03304 6 1PX 0.25673 -0.40878 0.47538 0.09691 0.34331 7 1PY 0.09244 -0.08707 0.09450 0.00673 0.06328 8 1PZ -0.09502 0.27011 -0.30034 -0.07131 -0.19257 9 3 C 1S -0.00538 -0.00224 0.00597 -0.01529 -0.05064 10 1PX 0.18941 0.34910 -0.29325 0.29386 0.33260 11 1PY -0.00353 -0.05167 0.06151 -0.01492 -0.01627 12 1PZ -0.14041 -0.33612 0.24758 -0.23188 -0.29737 13 4 H 1S -0.00003 0.04360 0.02425 0.00847 0.00417 14 5 C 1S 0.03375 0.05824 0.05447 0.01508 -0.03517 15 1PX -0.06123 0.46051 0.46613 -0.06452 -0.34169 16 1PY -0.01038 -0.16990 -0.13991 0.00688 0.09792 17 1PZ 0.09750 -0.26651 -0.30180 0.05020 0.19558 18 6 H 1S -0.00650 -0.03560 -0.00628 0.00053 -0.01793 19 7 H 1S 0.02797 -0.03426 0.02462 -0.00669 -0.00475 20 8 H 1S -0.02901 0.02333 -0.00553 0.00070 0.01785 21 9 H 1S 0.08721 0.01473 -0.01136 -0.05636 -0.01291 22 10 H 1S 0.07850 0.04322 -0.01553 0.05698 0.01290 23 11 C 1S -0.07012 0.01669 -0.02823 0.04387 -0.03988 24 1PX 0.45209 0.31002 0.15606 -0.53205 0.33611 25 1PY 0.06773 -0.01663 0.02107 -0.02288 0.01954 26 1PZ -0.16068 -0.14771 -0.06533 0.20998 -0.13784 27 12 H 1S -0.04890 0.05073 -0.03063 -0.02609 -0.00173 28 13 C 1S -0.04575 -0.05842 -0.02566 -0.04817 0.04214 29 1PX 0.53661 0.04215 0.11449 0.53500 -0.33676 30 1PY -0.09125 -0.05917 -0.03038 -0.07390 0.05092 31 1PZ -0.21783 0.01116 -0.05009 -0.21352 0.13989 32 14 H 1S -0.00574 -0.03538 -0.03967 0.03373 0.00392 33 15 H 1S -0.00450 -0.07054 -0.03311 0.02505 0.00237 34 16 H 1S -0.02602 0.02287 -0.03617 -0.03462 -0.00314 21 22 23 24 25 V V V V V Eigenvalues -- 0.17646 0.19504 0.20991 0.21542 0.21698 1 1 C 1S 0.21109 0.01847 0.03470 0.03016 -0.23948 2 1PX 0.00991 0.26701 0.00927 -0.02756 -0.10049 3 1PY 0.58216 -0.04400 -0.02419 -0.01300 0.15389 4 1PZ -0.02402 0.29582 0.01179 -0.01650 -0.11183 5 2 C 1S 0.01327 -0.10020 -0.02877 -0.04982 0.13457 6 1PX -0.07773 0.19859 0.00971 -0.01367 -0.09734 7 1PY 0.19151 -0.04223 -0.05275 -0.00894 0.43098 8 1PZ 0.00418 0.30381 -0.01230 -0.04182 0.01105 9 3 C 1S -0.21021 0.02114 0.03584 -0.02460 -0.25022 10 1PX 0.04963 0.27215 0.01237 0.02857 -0.11744 11 1PY 0.58052 0.01566 0.02361 -0.01280 -0.13893 12 1PZ 0.02649 0.29631 0.01265 0.01822 -0.11319 13 4 H 1S -0.08213 0.35231 -0.02060 0.05519 0.11356 14 5 C 1S -0.01333 -0.10131 -0.02930 0.04975 0.13919 15 1PX 0.09734 0.20296 0.01612 0.01585 -0.14266 16 1PY 0.18459 0.02088 0.05211 0.00044 -0.42537 17 1PZ -0.00248 0.30725 -0.01086 0.04304 0.00928 18 6 H 1S -0.24196 0.06885 -0.03199 -0.03316 0.31938 19 7 H 1S 0.08240 0.35275 -0.02040 -0.05807 0.10828 20 8 H 1S 0.24063 0.06735 -0.03170 0.02264 0.31751 21 9 H 1S -0.08587 -0.25176 0.04060 0.07686 -0.22715 22 10 H 1S 0.08553 -0.25415 0.03996 -0.07397 -0.23140 23 11 C 1S 0.00520 0.00838 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H 1S 0.00517 0.01327 -0.09460 -0.02805 0.21125 28 13 C 1S -0.00480 -0.07171 0.09049 -0.04378 0.51030 29 1PX 0.01742 -0.00893 0.01194 -0.01376 0.08921 30 1PY 0.02137 0.10644 0.05685 -0.02920 -0.14076 31 1PZ 0.00165 -0.01603 -0.01739 -0.01876 0.07816 32 14 H 1S -0.01278 0.00786 -0.05995 0.06480 -0.37418 33 15 H 1S -0.00630 -0.01357 -0.09564 0.03260 -0.22048 34 16 H 1S 0.01374 -0.00708 -0.05987 -0.06140 0.36816 31 32 33 34 V V V V Eigenvalues -- 0.23871 0.24638 0.24644 0.24901 1 1 C 1S -0.30479 -0.00569 0.00903 -0.03501 2 1PX 0.06509 -0.02169 -0.02144 0.19573 3 1PY 0.24782 -0.00880 0.00113 0.03630 4 1PZ 0.11487 -0.01858 -0.01108 0.26007 5 2 C 1S 0.11065 0.05021 0.06359 -0.32802 6 1PX -0.15318 0.01588 0.03179 -0.04526 7 1PY -0.13427 0.01774 0.00751 -0.10557 8 1PZ -0.24265 0.02560 0.03774 -0.16279 9 3 C 1S -0.30916 0.01204 0.00023 0.03517 10 1PX 0.04066 -0.01641 -0.03480 -0.18870 11 1PY -0.24341 -0.00206 0.01226 0.05641 12 1PZ 0.11419 -0.00953 -0.03072 -0.25767 13 4 H 1S 0.38025 -0.02222 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0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PY 1.09560 17 1PZ 0.00000 1.06780 18 6 H 1S 0.00000 0.00000 0.86187 19 7 H 1S 0.00000 0.00000 0.00000 0.86308 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86164 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.84700 22 10 H 1S 0.00000 0.84711 23 11 C 1S 0.00000 0.00000 1.11795 24 1PX 0.00000 0.00000 0.00000 1.02495 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02822 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11765 27 12 H 1S 0.00000 0.85439 28 13 C 1S 0.00000 0.00000 1.11784 29 1PX 0.00000 0.00000 0.00000 1.02436 30 1PY 0.00000 0.00000 0.00000 0.00000 1.02745 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PZ 1.11715 32 14 H 1S 0.00000 0.86154 33 15 H 1S 0.00000 0.00000 0.85453 34 16 H 1S 0.00000 0.00000 0.00000 0.86157 Gross orbital populations: 1 1 1 C 1S 1.10225 2 1PX 1.00775 3 1PY 0.98585 4 1PZ 1.04398 5 2 C 1S 1.12337 6 1PX 0.99901 7 1PY 1.09356 8 1PZ 1.06863 9 3 C 1S 1.10236 10 1PX 1.00410 11 1PY 0.99088 12 1PZ 1.04528 13 4 H 1S 0.86289 14 5 C 1S 1.12341 15 1PX 0.99498 16 1PY 1.09560 17 1PZ 1.06780 18 6 H 1S 0.86187 19 7 H 1S 0.86308 20 8 H 1S 0.86164 21 9 H 1S 0.84700 22 10 H 1S 0.84711 23 11 C 1S 1.11795 24 1PX 1.02495 25 1PY 1.02822 26 1PZ 1.11765 27 12 H 1S 0.85439 28 13 C 1S 1.11784 29 1PX 1.02436 30 1PY 1.02745 31 1PZ 1.11715 32 14 H 1S 0.86154 33 15 H 1S 0.85453 34 16 H 1S 0.86157 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.139833 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.284570 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142612 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862890 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.281781 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861874 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.863080 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861641 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847004 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847113 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.288765 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854395 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.286799 0.000000 0.000000 0.000000 14 H 0.000000 0.861539 0.000000 0.000000 15 H 0.000000 0.000000 0.854529 0.000000 16 H 0.000000 0.000000 0.000000 0.861574 Mulliken charges: 1 1 C -0.139833 2 C -0.284570 3 C -0.142612 4 H 0.137110 5 C -0.281781 6 H 0.138126 7 H 0.136920 8 H 0.138359 9 H 0.152996 10 H 0.152887 11 C -0.288765 12 H 0.145605 13 C -0.286799 14 H 0.138461 15 H 0.145471 16 H 0.138426 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002914 2 C 0.006785 3 C -0.005502 5 C 0.009232 11 C -0.004734 13 C -0.002866 APT charges: 1 1 C -0.139833 2 C -0.284570 3 C -0.142612 4 H 0.137110 5 C -0.281781 6 H 0.138126 7 H 0.136920 8 H 0.138359 9 H 0.152996 10 H 0.152887 11 C -0.288765 12 H 0.145605 13 C -0.286799 14 H 0.138461 15 H 0.145471 16 H 0.138426 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.002914 2 C 0.006785 3 C -0.005502 5 C 0.009232 11 C -0.004734 13 C -0.002866 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3080 Y= -0.0018 Z= 0.1300 Tot= 0.3343 N-N= 1.435903094422D+02 E-N=-2.451577282129D+02 KE=-2.102361991154D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.058612 -1.073497 2 O -0.958083 -0.974755 3 O -0.933560 -0.943637 4 O -0.805235 -0.816453 5 O -0.752492 -0.778621 6 O -0.660534 -0.681647 7 O -0.620726 -0.612210 8 O -0.588757 -0.586181 9 O -0.536950 -0.502320 10 O -0.515240 -0.490822 11 O -0.507760 -0.505116 12 O -0.460820 -0.479585 13 O -0.454988 -0.447103 14 O -0.439283 -0.447005 15 O -0.428993 -0.459720 16 O -0.336263 -0.356203 17 O -0.333360 -0.356937 18 V 0.016390 -0.262653 19 V 0.038383 -0.252137 20 V 0.092236 -0.219840 21 V 0.176460 -0.175912 22 V 0.195037 -0.201430 23 V 0.209906 -0.237627 24 V 0.215420 -0.161452 25 V 0.216981 -0.196861 26 V 0.219858 -0.165364 27 V 0.221695 -0.241580 28 V 0.228856 -0.244837 29 V 0.236042 -0.196258 30 V 0.237227 -0.234977 31 V 0.238711 -0.203194 32 V 0.246378 -0.208141 33 V 0.246443 -0.219240 34 V 0.249010 -0.209163 Total kinetic energy from orbitals=-2.102361991154D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 39.204 0.712 56.720 12.666 -0.640 26.019 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 -0.000031913 0.000045347 0.000055986 2 6 0.018042353 0.006058662 0.006954477 3 6 0.000014188 -0.000019919 -0.000009714 4 1 0.000002497 0.000007126 -0.000007030 5 6 0.018234173 -0.008034168 0.007500688 6 1 -0.000016321 -0.000001248 -0.000010875 7 1 0.000004713 -0.000003486 -0.000019081 8 1 0.000003021 0.000019612 0.000028089 9 1 0.000011380 0.000018069 0.000039940 10 1 0.000023861 -0.000008002 0.000002094 11 6 -0.018017786 -0.006122395 -0.007044497 12 1 -0.000020977 -0.000006386 -0.000007808 13 6 -0.018286051 0.008048509 -0.007480558 14 1 0.000027287 -0.000005272 0.000003753 15 1 -0.000011335 0.000004276 -0.000005635 16 1 0.000020910 -0.000000726 0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.018286051 RMS 0.006004810 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016625040 RMS 0.002585323 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01496 0.00168 0.00608 0.00843 0.01042 Eigenvalues --- 0.01167 0.01315 0.01493 0.01592 0.01869 Eigenvalues --- 0.02111 0.02318 0.02542 0.02640 0.03067 Eigenvalues --- 0.03394 0.03974 0.04275 0.04507 0.05423 Eigenvalues --- 0.05845 0.06000 0.06611 0.08064 0.09121 Eigenvalues --- 0.10756 0.10976 0.12134 0.21820 0.22703 Eigenvalues --- 0.25021 0.26091 0.26438 0.27081 0.27239 Eigenvalues --- 0.27343 0.27687 0.27923 0.40325 0.60601 Eigenvalues --- 0.62056 0.69798 Eigenvectors required to have negative eigenvalues: R6 R11 D2 D18 D5 1 -0.51851 -0.49212 0.24550 -0.22254 0.19101 D42 D47 D21 A17 D23 1 0.18575 -0.18095 -0.17157 -0.15708 0.14081 RFO step: Lambda0=1.481169235D-02 Lambda=-4.10951864D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.602 Iteration 1 RMS(Cart)= 0.02638602 RMS(Int)= 0.00148022 Iteration 2 RMS(Cart)= 0.00115668 RMS(Int)= 0.00086275 Iteration 3 RMS(Cart)= 0.00000168 RMS(Int)= 0.00086275 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56225 0.00043 0.00000 0.02236 0.02252 2.58476 R2 2.72314 0.00114 0.00000 -0.03093 -0.03072 2.69242 R3 2.06024 0.00001 0.00000 -0.00103 -0.00103 2.05921 R4 2.04414 0.00002 0.00000 0.00130 0.00130 2.04544 R5 2.04974 -0.00072 0.00000 -0.00002 0.00043 2.05017 R6 4.19227 0.01663 0.00000 -0.15664 -0.15655 4.03572 R7 2.06010 0.00000 0.00000 -0.00110 -0.00110 2.05900 R8 2.56322 0.00071 0.00000 0.02295 0.02301 2.58623 R9 2.04472 0.00000 0.00000 0.00140 0.00140 2.04612 R10 2.05054 -0.00005 0.00000 -0.00001 0.00056 2.05110 R11 4.15740 0.01555 0.00000 -0.15317 -0.15351 4.00389 R12 4.38202 0.00345 0.00000 -0.00583 -0.00608 4.37593 R13 4.37175 0.00385 0.00000 -0.01096 -0.01102 4.36072 R14 4.14994 0.00200 0.00000 0.07066 0.07053 4.22047 R15 2.04617 0.00000 0.00000 0.00096 0.00096 2.04712 R16 2.56152 -0.00113 0.00000 0.02651 0.02630 2.58782 R17 2.04513 -0.00001 0.00000 0.00063 0.00063 2.04576 R18 2.04591 -0.00123 0.00000 0.00008 0.00020 2.04611 R19 2.04685 0.00000 0.00000 0.00128 0.00128 2.04813 A1 2.12031 -0.00003 0.00000 -0.01309 -0.01362 2.10670 A2 2.11080 0.00001 0.00000 -0.00718 -0.00708 2.10372 A3 2.03985 0.00010 0.00000 0.01642 0.01655 2.05640 A4 2.12871 -0.00002 0.00000 -0.01154 -0.01186 2.11685 A5 2.14798 0.00084 0.00000 -0.00854 -0.01058 2.13741 A6 1.71473 0.00340 0.00000 0.03355 0.03385 1.74859 A7 1.97733 -0.00023 0.00000 -0.00146 -0.00324 1.97409 A8 1.79312 -0.00044 0.00000 -0.01846 -0.01861 1.77450 A9 2.04007 -0.00002 0.00000 0.01647 0.01662 2.05670 A10 2.11978 0.00019 0.00000 -0.01309 -0.01372 2.10606 A11 2.11079 -0.00009 0.00000 -0.00725 -0.00707 2.10372 A12 2.12765 -0.00024 0.00000 -0.01364 -0.01409 2.11355 A13 2.14651 0.00045 0.00000 -0.01012 -0.01316 2.13336 A14 1.72140 0.00319 0.00000 0.03406 0.03437 1.75577 A15 1.97684 0.00020 0.00000 -0.00003 -0.00115 1.97569 A16 1.78711 0.00003 0.00000 -0.01042 -0.01062 1.77648 A17 1.50609 0.00515 0.00000 -0.06114 -0.06080 1.44529 A18 1.49440 0.00104 0.00000 0.06630 0.06736 1.56175 A19 1.91721 -0.00143 0.00000 0.00016 -0.00025 1.91696 A20 1.49954 0.00022 0.00000 0.04723 0.04781 1.54736 A21 1.96231 -0.00012 0.00000 0.07149 0.07126 2.03356 A22 1.72752 -0.00009 0.00000 -0.00441 -0.00326 1.72426 A23 1.21846 0.00036 0.00000 0.04387 0.04367 1.26213 A24 2.12912 -0.00070 0.00000 -0.01670 -0.01888 2.11023 A25 1.99251 -0.00001 0.00000 0.00080 -0.00280 1.98971 A26 2.13317 0.00078 0.00000 -0.01225 -0.01371 2.11946 A27 1.91780 -0.00053 0.00000 0.00349 0.00334 1.92113 A28 1.50352 -0.00102 0.00000 0.04481 0.04496 1.54848 A29 1.50306 0.00077 0.00000 0.06226 0.06321 1.56627 A30 1.72351 0.00039 0.00000 0.00097 0.00171 1.72523 A31 1.97384 -0.00013 0.00000 0.06697 0.06690 2.04074 A32 2.13164 0.00124 0.00000 -0.01136 -0.01231 2.11933 A33 2.12763 -0.00074 0.00000 -0.01723 -0.01941 2.10822 A34 1.99212 -0.00030 0.00000 -0.00045 -0.00416 1.98796 D1 -2.98216 -0.00049 0.00000 0.02200 0.02180 -2.96036 D2 0.43393 -0.00316 0.00000 0.12165 0.12126 0.55519 D3 -1.05051 0.00141 0.00000 0.01878 0.01821 -1.03230 D4 -0.01315 0.00006 0.00000 -0.00335 -0.00319 -0.01634 D5 -2.88025 -0.00261 0.00000 0.09630 0.09627 -2.78397 D6 1.91850 0.00196 0.00000 -0.00657 -0.00678 1.91172 D7 2.97540 0.00050 0.00000 -0.02319 -0.02325 2.95215 D8 0.00183 -0.00006 0.00000 0.00309 0.00306 0.00488 D9 -0.00031 -0.00002 0.00000 0.00327 0.00322 0.00291 D10 -2.97388 -0.00058 0.00000 0.02954 0.02953 -2.94436 D11 -1.23291 -0.00109 0.00000 -0.00918 -0.00842 -1.24132 D12 0.90505 -0.00164 0.00000 -0.00192 -0.00180 0.90324 D13 3.04931 -0.00094 0.00000 0.00307 0.00247 3.05178 D14 0.95811 0.00003 0.00000 -0.01512 -0.01494 0.94317 D15 3.09606 -0.00052 0.00000 -0.00786 -0.00833 3.08773 D16 -1.04286 0.00018 0.00000 -0.00287 -0.00406 -1.04692 D17 2.98729 0.00088 0.00000 -0.01936 -0.01940 2.96790 D18 -0.44244 0.00269 0.00000 -0.12362 -0.12321 -0.56566 D19 1.05872 -0.00135 0.00000 -0.02561 -0.02509 1.03363 D20 0.02049 0.00030 0.00000 0.00575 0.00539 0.02588 D21 2.87393 0.00210 0.00000 -0.09851 -0.09843 2.77551 D22 -1.90809 -0.00194 0.00000 -0.00050 -0.00030 -1.90839 D23 2.06371 -0.00024 0.00000 0.07995 0.07960 2.14332 D24 -1.34359 0.00135 0.00000 -0.01809 -0.01854 -1.36213 D25 -0.91243 0.00141 0.00000 0.00816 0.00792 -0.90451 D26 -3.05667 0.00056 0.00000 0.00249 0.00242 -3.05425 D27 1.22732 0.00083 0.00000 0.01420 0.01343 1.24075 D28 -3.10278 0.00045 0.00000 0.01357 0.01387 -3.08891 D29 1.03616 -0.00039 0.00000 0.00790 0.00837 1.04453 D30 -0.96302 -0.00012 0.00000 0.01962 0.01937 -0.94365 D31 2.13492 0.00015 0.00000 0.01266 0.01428 2.14920 D32 0.00367 0.00020 0.00000 -0.00303 -0.00299 0.00068 D33 0.46120 -0.00036 0.00000 0.00299 0.00247 0.46366 D34 1.71770 -0.00090 0.00000 0.05090 0.05051 1.76820 D35 -1.70794 -0.00007 0.00000 -0.07618 -0.07595 -1.78389 D36 -0.45356 0.00089 0.00000 -0.00768 -0.00718 -0.46073 D37 0.00397 0.00033 0.00000 -0.00166 -0.00172 0.00225 D38 1.26047 -0.00021 0.00000 0.04626 0.04632 1.30679 D39 -2.16517 0.00061 0.00000 -0.08082 -0.08013 -2.24531 D40 1.70463 0.00023 0.00000 0.07320 0.07303 1.77766 D41 2.16215 -0.00033 0.00000 0.07922 0.07849 2.24064 D42 -2.86453 -0.00087 0.00000 0.12714 0.12653 -2.73800 D43 -0.00699 -0.00005 0.00000 0.00005 0.00008 -0.00691 D44 -1.70560 0.00055 0.00000 -0.05738 -0.05697 -1.76257 D45 -1.24808 -0.00001 0.00000 -0.05136 -0.05151 -1.29959 D46 0.00842 -0.00054 0.00000 -0.00344 -0.00347 0.00495 D47 2.86596 0.00028 0.00000 -0.13053 -0.12993 2.73604 Item Value Threshold Converged? Maximum Force 0.016625 0.000450 NO RMS Force 0.002585 0.000300 NO Maximum Displacement 0.087938 0.001800 NO RMS Displacement 0.026550 0.001200 NO Predicted change in Energy= 5.756402D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.299932 0.651685 -0.292146 2 6 0 0.468013 1.393139 0.500965 3 6 0 1.230050 -0.771366 -0.289742 4 1 0 1.779601 -1.309108 -1.061758 5 6 0 0.324950 -1.424492 0.502225 6 1 0 0.153645 -2.488280 0.395568 7 1 0 1.897285 1.130259 -1.067743 8 1 0 0.394191 2.467186 0.388851 9 1 0 0.113980 1.040238 1.463844 10 1 0 0.012516 -1.035650 1.466212 11 6 0 -1.429944 0.750213 -0.237445 12 1 0 -1.247225 1.296830 -1.154693 13 6 0 -1.490638 -0.617850 -0.234074 14 1 0 -2.017342 -1.157715 0.542773 15 1 0 -1.363245 -1.181148 -1.151210 16 1 0 -1.902636 1.338263 0.538903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367798 0.000000 3 C 1.424767 2.427139 0.000000 4 H 2.160345 3.385928 1.089578 0.000000 5 C 2.427370 2.821262 1.368573 2.139011 0.000000 6 H 3.412668 3.895555 2.139180 2.481528 1.082758 7 H 1.089685 2.138404 2.160246 2.442211 3.385822 8 H 2.140133 1.082402 3.412824 4.275982 3.893945 9 H 2.154288 1.084903 2.757279 3.830455 2.654075 10 H 2.756151 2.652961 2.153047 3.096450 1.085396 11 C 2.732201 2.135613 3.064883 3.901471 2.890694 12 H 2.765540 2.385900 3.341028 3.995150 3.552846 13 C 3.066329 2.901839 2.725585 3.443452 2.118766 14 H 3.869796 3.561684 3.374597 4.124829 2.357784 15 H 3.345114 3.565129 2.763192 3.146722 2.375515 16 H 3.379124 2.371587 3.866641 4.809320 3.549127 6 7 8 9 10 6 H 0.000000 7 H 4.274971 0.000000 8 H 4.961305 2.483613 0.000000 9 H 3.686898 3.097937 1.808400 0.000000 10 H 1.810063 3.829419 3.684596 2.078367 0.000000 11 C 3.660095 3.450258 2.582192 2.315643 2.858749 12 H 4.323518 3.150119 2.538998 2.962340 3.727809 13 C 2.568779 3.902424 3.668523 2.864783 2.307596 14 H 2.550540 4.811745 4.356500 3.197171 2.233374 15 H 2.530232 3.997578 4.332519 3.735674 2.960539 16 H 4.346408 4.130856 2.563669 2.238543 3.187973 11 12 13 14 15 11 C 0.000000 12 H 1.083291 0.000000 13 C 1.369413 2.138408 0.000000 14 H 2.143354 3.082087 1.082756 0.000000 15 H 2.137656 2.480696 1.083824 1.816032 0.000000 16 H 1.082570 1.816466 2.143271 2.498615 3.081373 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 -1.286786 -0.673440 -0.279904 2 6 0 -0.434288 -1.400930 0.504237 3 6 0 -1.240644 0.750578 -0.277942 4 1 0 -1.807205 1.279096 -1.044009 5 6 0 -0.338269 1.418697 0.504573 6 1 0 -0.185878 2.485199 0.396336 7 1 0 -1.884214 -1.161894 -1.049259 8 1 0 -0.343737 -2.473591 0.391129 9 1 0 -0.076060 -1.042198 1.463403 10 1 0 -0.009239 1.035094 1.465131 11 6 0 1.444780 -0.726390 -0.254012 12 1 0 1.261547 -1.275952 -1.169395 13 6 0 1.482664 0.642496 -0.250997 14 1 0 2.008447 1.191053 0.520365 15 1 0 1.336221 1.203618 -1.166622 16 1 0 1.935382 -1.306492 0.517187 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4106157 3.8502945 2.4449267 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0770438419 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_berny_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.000028 -0.005450 -0.008194 Ang= 1.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112884258428 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001380352 -0.005776009 -0.002887955 2 6 0.004192936 0.005560416 0.004953662 3 6 0.001944751 0.005687114 -0.003116655 4 1 0.000315584 0.000117543 0.000110020 5 6 0.004694121 -0.005990495 0.005445726 6 1 0.000017477 -0.000158669 0.000169521 7 1 0.000347319 -0.000144721 0.000142266 8 1 0.000285215 0.000194626 0.000126073 9 1 0.000146983 -0.000357698 0.000448469 10 1 0.000100598 0.000171194 0.000488881 11 6 -0.007258894 0.002588097 -0.003160682 12 1 0.000772701 0.000387427 0.000047673 13 6 -0.007825949 -0.001928635 -0.003678651 14 1 -0.000052739 -0.000086996 0.000487572 15 1 0.000683588 -0.000422736 -0.000001227 16 1 0.000255959 0.000159542 0.000425306 ------------------------------------------------------------------- Cartesian Forces: Max 0.007825949 RMS 0.002890212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005708267 RMS 0.001283833 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03522 0.00168 0.00615 0.00843 0.01044 Eigenvalues --- 0.01186 0.01324 0.01497 0.01592 0.01869 Eigenvalues --- 0.02110 0.02311 0.02614 0.02662 0.03062 Eigenvalues --- 0.03394 0.03976 0.04287 0.04633 0.05419 Eigenvalues --- 0.05839 0.06081 0.06598 0.08043 0.09156 Eigenvalues --- 0.10750 0.10970 0.12128 0.21794 0.22683 Eigenvalues --- 0.25007 0.26091 0.26436 0.27078 0.27236 Eigenvalues --- 0.27338 0.27686 0.27922 0.40102 0.60591 Eigenvalues --- 0.62044 0.69419 Eigenvectors required to have negative eigenvalues: R6 R11 D2 D18 D5 1 -0.53636 -0.50505 0.23646 -0.20903 0.19703 D21 D42 D47 A17 R13 1 -0.17284 0.17082 -0.16583 -0.16448 -0.12577 RFO step: Lambda0=1.336733742D-03 Lambda=-6.08210257D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01409627 RMS(Int)= 0.00042270 Iteration 2 RMS(Cart)= 0.00030501 RMS(Int)= 0.00023633 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00023633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58476 0.00459 0.00000 0.02408 0.02408 2.60884 R2 2.69242 -0.00247 0.00000 -0.03235 -0.03232 2.66010 R3 2.05921 0.00003 0.00000 0.00005 0.00005 2.05926 R4 2.04544 0.00016 0.00000 -0.00021 -0.00021 2.04524 R5 2.05017 -0.00006 0.00000 0.00131 0.00170 2.05187 R6 4.03572 0.00571 0.00000 -0.08020 -0.08017 3.95556 R7 2.05900 0.00002 0.00000 0.00002 0.00002 2.05903 R8 2.58623 0.00474 0.00000 0.02401 0.02404 2.61027 R9 2.04612 0.00014 0.00000 -0.00025 -0.00025 2.04587 R10 2.05110 0.00011 0.00000 0.00063 0.00102 2.05212 R11 4.00389 0.00540 0.00000 -0.06674 -0.06668 3.93720 R12 4.37593 0.00176 0.00000 0.02691 0.02668 4.40261 R13 4.36072 0.00177 0.00000 0.03885 0.03851 4.39924 R14 4.22047 0.00098 0.00000 0.09194 0.09207 4.31253 R15 2.04712 0.00029 0.00000 0.00022 0.00022 2.04735 R16 2.58782 0.00509 0.00000 0.02682 0.02679 2.61460 R17 2.04576 0.00028 0.00000 0.00076 0.00076 2.04652 R18 2.04611 0.00007 0.00000 0.00090 0.00086 2.04698 R19 2.04813 0.00030 0.00000 -0.00006 -0.00006 2.04807 A1 2.10670 0.00058 0.00000 -0.00259 -0.00264 2.10405 A2 2.10372 -0.00007 0.00000 -0.00798 -0.00797 2.09576 A3 2.05640 -0.00038 0.00000 0.01148 0.01151 2.06791 A4 2.11685 0.00021 0.00000 -0.00876 -0.00897 2.10788 A5 2.13741 0.00009 0.00000 -0.01204 -0.01264 2.12477 A6 1.74859 0.00054 0.00000 -0.00273 -0.00277 1.74582 A7 1.97409 0.00001 0.00000 0.00273 0.00192 1.97600 A8 1.77450 0.00017 0.00000 0.00524 0.00524 1.77974 A9 2.05670 -0.00039 0.00000 0.01150 0.01151 2.06821 A10 2.10606 0.00058 0.00000 -0.00246 -0.00248 2.10359 A11 2.10372 -0.00007 0.00000 -0.00798 -0.00798 2.09574 A12 2.11355 0.00021 0.00000 -0.00740 -0.00757 2.10599 A13 2.13336 0.00018 0.00000 -0.01012 -0.01063 2.12273 A14 1.75577 0.00051 0.00000 -0.00531 -0.00534 1.75044 A15 1.97569 -0.00006 0.00000 0.00062 0.00001 1.97570 A16 1.77648 0.00012 0.00000 0.00200 0.00195 1.77843 A17 1.44529 0.00168 0.00000 -0.04609 -0.04603 1.39925 A18 1.56175 0.00010 0.00000 0.02319 0.02355 1.58530 A19 1.91696 -0.00061 0.00000 0.00273 0.00269 1.91965 A20 1.54736 0.00002 0.00000 0.02409 0.02406 1.57142 A21 2.03356 -0.00024 0.00000 0.02327 0.02308 2.05664 A22 1.72426 -0.00015 0.00000 -0.00157 -0.00131 1.72295 A23 1.26213 0.00007 0.00000 0.02559 0.02582 1.28796 A24 2.11023 -0.00011 0.00000 -0.00712 -0.00757 2.10266 A25 1.98971 -0.00009 0.00000 0.00103 0.00039 1.99010 A26 2.11946 0.00039 0.00000 -0.01212 -0.01241 2.10705 A27 1.92113 -0.00046 0.00000 -0.00159 -0.00159 1.91954 A28 1.54848 -0.00036 0.00000 0.02833 0.02827 1.57675 A29 1.56627 0.00009 0.00000 0.02287 0.02319 1.58946 A30 1.72523 -0.00005 0.00000 -0.00253 -0.00227 1.72296 A31 2.04074 -0.00020 0.00000 0.02062 0.02043 2.06117 A32 2.11933 0.00054 0.00000 -0.01318 -0.01342 2.10591 A33 2.10822 -0.00011 0.00000 -0.00648 -0.00687 2.10135 A34 1.98796 -0.00015 0.00000 0.00126 0.00055 1.98851 D1 -2.96036 -0.00061 0.00000 -0.00359 -0.00354 -2.96390 D2 0.55519 -0.00163 0.00000 0.05525 0.05519 0.61038 D3 -1.03230 0.00008 0.00000 -0.00269 -0.00273 -1.03503 D4 -0.01634 0.00009 0.00000 0.00310 0.00315 -0.01318 D5 -2.78397 -0.00093 0.00000 0.06195 0.06188 -2.72209 D6 1.91172 0.00078 0.00000 0.00400 0.00396 1.91568 D7 2.95215 0.00067 0.00000 0.00132 0.00137 2.95352 D8 0.00488 -0.00001 0.00000 -0.00398 -0.00399 0.00090 D9 0.00291 -0.00004 0.00000 -0.00310 -0.00310 -0.00019 D10 -2.94436 -0.00072 0.00000 -0.00840 -0.00845 -2.95281 D11 -1.24132 -0.00057 0.00000 0.00366 0.00384 -1.23749 D12 0.90324 -0.00078 0.00000 0.00636 0.00643 0.90967 D13 3.05178 -0.00047 0.00000 0.00381 0.00377 3.05554 D14 0.94317 -0.00008 0.00000 -0.00496 -0.00503 0.93813 D15 3.08773 -0.00029 0.00000 -0.00226 -0.00244 3.08529 D16 -1.04692 0.00002 0.00000 -0.00481 -0.00511 -1.05202 D17 2.96790 0.00056 0.00000 0.00064 0.00061 2.96850 D18 -0.56566 0.00154 0.00000 -0.05174 -0.05171 -0.61736 D19 1.03363 -0.00004 0.00000 0.00513 0.00518 1.03880 D20 0.02588 -0.00011 0.00000 -0.00699 -0.00701 0.01886 D21 2.77551 0.00087 0.00000 -0.05936 -0.05933 2.71618 D22 -1.90839 -0.00071 0.00000 -0.00249 -0.00244 -1.91083 D23 2.14332 -0.00067 0.00000 0.02047 0.02051 2.16383 D24 -1.36213 0.00029 0.00000 -0.02958 -0.02959 -1.39171 D25 -0.90451 0.00068 0.00000 -0.00389 -0.00394 -0.90845 D26 -3.05425 0.00035 0.00000 -0.00119 -0.00112 -3.05537 D27 1.24075 0.00049 0.00000 -0.00143 -0.00165 1.23910 D28 -3.08891 0.00021 0.00000 0.00547 0.00562 -3.08330 D29 1.04453 -0.00012 0.00000 0.00816 0.00844 1.05297 D30 -0.94365 0.00003 0.00000 0.00793 0.00791 -0.93574 D31 2.14920 0.00017 0.00000 0.00982 0.00991 2.15911 D32 0.00068 0.00008 0.00000 -0.00170 -0.00171 -0.00102 D33 0.46366 -0.00006 0.00000 -0.00521 -0.00570 0.45796 D34 1.76820 -0.00044 0.00000 0.02671 0.02637 1.79458 D35 -1.78389 0.00033 0.00000 -0.02634 -0.02653 -1.81042 D36 -0.46073 0.00026 0.00000 0.00090 0.00141 -0.45932 D37 0.00225 0.00013 0.00000 -0.00261 -0.00259 -0.00034 D38 1.30679 -0.00025 0.00000 0.02931 0.02949 1.33628 D39 -2.24531 0.00052 0.00000 -0.02375 -0.02341 -2.26872 D40 1.77766 -0.00027 0.00000 0.02602 0.02618 1.80384 D41 2.24064 -0.00040 0.00000 0.02251 0.02218 2.26282 D42 -2.73800 -0.00078 0.00000 0.05442 0.05426 -2.68374 D43 -0.00691 -0.00001 0.00000 0.00137 0.00136 -0.00556 D44 -1.76257 0.00028 0.00000 -0.02826 -0.02795 -1.79052 D45 -1.29959 0.00015 0.00000 -0.03177 -0.03194 -1.33153 D46 0.00495 -0.00024 0.00000 0.00014 0.00014 0.00508 D47 2.73604 0.00053 0.00000 -0.05291 -0.05277 2.68327 Item Value Threshold Converged? Maximum Force 0.005708 0.000450 NO RMS Force 0.001284 0.000300 NO Maximum Displacement 0.054590 0.001800 NO RMS Displacement 0.014102 0.001200 NO Predicted change in Energy= 3.824584D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.291365 0.643949 -0.298409 2 6 0 0.447719 1.388506 0.501459 3 6 0 1.222913 -0.762051 -0.296883 4 1 0 1.771722 -1.310117 -1.062154 5 6 0 0.309584 -1.419163 0.504373 6 1 0 0.142599 -2.483059 0.393374 7 1 0 1.891028 1.134215 -1.064906 8 1 0 0.380610 2.462591 0.386589 9 1 0 0.139012 1.042931 1.483416 10 1 0 0.041403 -1.044345 1.487655 11 6 0 -1.406277 0.756252 -0.236379 12 1 0 -1.240061 1.295871 -1.161020 13 6 0 -1.470516 -0.625839 -0.232355 14 1 0 -2.028831 -1.150629 0.533303 15 1 0 -1.360245 -1.182662 -1.155608 16 1 0 -1.908892 1.335751 0.528075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380540 0.000000 3 C 1.407667 2.421399 0.000000 4 H 2.152307 3.388279 1.089589 0.000000 5 C 2.421732 2.811067 1.381296 2.145634 0.000000 6 H 3.402412 3.885073 2.146020 2.479596 1.082625 7 H 1.089713 2.145065 2.152222 2.447243 3.388708 8 H 2.146195 1.082293 3.402195 4.274035 3.884191 9 H 2.159167 1.085800 2.757221 3.831775 2.655095 10 H 2.757311 2.656396 2.158757 3.092921 1.085934 11 C 2.700690 2.093191 3.036700 3.879621 2.867983 12 H 2.752674 2.370868 3.323856 3.983940 3.542082 13 C 3.040511 2.876750 2.697643 3.415978 2.083479 14 H 3.864706 3.547044 3.378467 4.124938 2.353960 15 H 3.332016 3.553239 2.754456 3.135951 2.366389 16 H 3.376879 2.357352 3.858697 4.803786 3.537196 6 7 8 9 10 6 H 0.000000 7 H 4.274138 0.000000 8 H 4.951379 2.480481 0.000000 9 H 3.690638 3.093839 1.810203 0.000000 10 H 1.810411 3.831814 3.691342 2.089561 0.000000 11 C 3.645372 3.420750 2.548067 2.329764 2.882745 12 H 4.313722 3.136732 2.526441 2.993136 3.759553 13 C 2.538295 3.884702 3.653514 2.884310 2.327977 14 H 2.551481 4.810413 4.345376 3.227068 2.282094 15 H 2.519706 3.993359 4.323982 3.763706 2.995094 16 H 4.337058 4.125239 2.555701 2.278669 3.223244 11 12 13 14 15 11 C 0.000000 12 H 1.083410 0.000000 13 C 1.383589 2.146742 0.000000 14 H 2.148530 3.078677 1.083214 0.000000 15 H 2.146273 2.481451 1.083793 1.816715 0.000000 16 H 1.082973 1.817131 2.149015 2.489277 3.078670 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 -1.280882 -0.664177 -0.281115 2 6 0 -0.414927 -1.395242 0.507275 3 6 0 -1.234262 0.742717 -0.280758 4 1 0 -1.801917 1.281905 -1.038549 5 6 0 -0.320390 1.414235 0.507837 6 1 0 -0.171481 2.480553 0.394391 7 1 0 -1.883271 -1.163985 -1.039266 8 1 0 -0.332720 -2.468199 0.391678 9 1 0 -0.098242 -1.044544 1.484866 10 1 0 -0.033015 1.043997 1.487425 11 6 0 1.418774 -0.734554 -0.255929 12 1 0 1.248346 -1.277039 -1.178123 13 6 0 1.461588 0.648369 -0.253011 14 1 0 2.022090 1.182055 0.504860 15 1 0 1.330082 1.203063 -1.174764 16 1 0 1.940724 -1.305890 0.501683 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4182060 3.9134839 2.4783990 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2978055520 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_berny_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000159 -0.001670 0.000471 Ang= 0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112498428754 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003640463 -0.006578706 -0.003848625 2 6 -0.010031647 0.001411535 0.000859128 3 6 0.004121951 0.006115901 -0.003778646 4 1 0.000430605 -0.000067514 0.000299203 5 6 -0.009739940 -0.000591707 0.000800438 6 1 0.000204468 -0.000186032 0.000223693 7 1 0.000435375 0.000021719 0.000297381 8 1 0.000268581 0.000202830 0.000202758 9 1 0.000743935 0.000047731 0.000470160 10 1 0.000601253 -0.000081606 0.000466917 11 6 0.006361147 0.009027594 0.002562878 12 1 -0.000490769 0.000018816 -0.000460560 13 6 0.005469046 -0.009461870 0.002442196 14 1 -0.000753239 0.000067026 -0.000015075 15 1 -0.000448484 0.000050923 -0.000436056 16 1 -0.000812747 0.000003362 -0.000085790 ------------------------------------------------------------------- Cartesian Forces: Max 0.010031647 RMS 0.003528041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007287118 RMS 0.001411883 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.07981 0.00169 0.00748 0.00878 0.01042 Eigenvalues --- 0.01268 0.01401 0.01509 0.01649 0.01888 Eigenvalues --- 0.02110 0.02345 0.02625 0.02843 0.03148 Eigenvalues --- 0.03378 0.03996 0.04284 0.04759 0.05418 Eigenvalues --- 0.05827 0.06217 0.06597 0.08024 0.09165 Eigenvalues --- 0.10747 0.10973 0.12123 0.21744 0.22645 Eigenvalues --- 0.24986 0.26090 0.26431 0.27072 0.27232 Eigenvalues --- 0.27327 0.27686 0.27919 0.39532 0.60584 Eigenvalues --- 0.62013 0.68204 Eigenvectors required to have negative eigenvalues: R6 R11 D2 D5 D18 1 -0.55133 -0.50224 0.22683 0.20733 -0.19374 D21 A17 D42 D47 R2 1 -0.17688 -0.17588 0.15180 -0.14430 -0.13658 RFO step: Lambda0=1.111164163D-03 Lambda=-3.03373461D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00848456 RMS(Int)= 0.00010665 Iteration 2 RMS(Cart)= 0.00008261 RMS(Int)= 0.00006071 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60884 0.00651 0.00000 -0.00279 -0.00279 2.60605 R2 2.66010 -0.00313 0.00000 0.00644 0.00644 2.66655 R3 2.05926 0.00004 0.00000 0.00018 0.00018 2.05944 R4 2.04524 0.00016 0.00000 -0.00079 -0.00079 2.04444 R5 2.05187 0.00042 0.00000 -0.00062 -0.00057 2.05129 R6 3.95556 -0.00479 0.00000 0.05072 0.05074 4.00630 R7 2.05903 0.00004 0.00000 0.00027 0.00027 2.05929 R8 2.61027 0.00629 0.00000 -0.00348 -0.00346 2.60681 R9 2.04587 0.00013 0.00000 -0.00107 -0.00107 2.04480 R10 2.05212 0.00034 0.00000 -0.00065 -0.00055 2.05157 R11 3.93720 -0.00421 0.00000 0.05693 0.05695 3.99416 R12 4.40261 -0.00070 0.00000 0.00720 0.00716 4.40977 R13 4.39924 -0.00106 0.00000 0.00402 0.00398 4.40322 R14 4.31253 -0.00015 0.00000 -0.01684 -0.01685 4.29568 R15 2.04735 0.00033 0.00000 -0.00026 -0.00026 2.04709 R16 2.61460 0.00729 0.00000 -0.00437 -0.00438 2.61023 R17 2.04652 0.00032 0.00000 -0.00039 -0.00039 2.04613 R18 2.04698 0.00058 0.00000 -0.00032 -0.00034 2.04664 R19 2.04807 0.00030 0.00000 -0.00055 -0.00055 2.04753 A1 2.10405 0.00018 0.00000 0.00412 0.00408 2.10814 A2 2.09576 -0.00002 0.00000 0.00090 0.00089 2.09665 A3 2.06791 -0.00014 0.00000 -0.00333 -0.00334 2.06457 A4 2.10788 0.00003 0.00000 0.00373 0.00372 2.11159 A5 2.12477 -0.00062 0.00000 0.00122 0.00111 2.12588 A6 1.74582 -0.00053 0.00000 -0.00338 -0.00340 1.74242 A7 1.97600 0.00003 0.00000 0.00307 0.00297 1.97897 A8 1.77974 0.00017 0.00000 0.00335 0.00334 1.78308 A9 2.06821 -0.00012 0.00000 -0.00330 -0.00332 2.06489 A10 2.10359 0.00014 0.00000 0.00415 0.00413 2.10772 A11 2.09574 0.00000 0.00000 0.00095 0.00093 2.09667 A12 2.10599 0.00013 0.00000 0.00493 0.00489 2.11088 A13 2.12273 -0.00038 0.00000 0.00287 0.00263 2.12536 A14 1.75044 -0.00057 0.00000 -0.00539 -0.00542 1.74502 A15 1.97570 -0.00010 0.00000 0.00256 0.00247 1.97817 A16 1.77843 0.00011 0.00000 0.00497 0.00497 1.78340 A17 1.39925 -0.00131 0.00000 0.02231 0.02237 1.42162 A18 1.58530 0.00008 0.00000 -0.01582 -0.01575 1.56955 A19 1.91965 0.00002 0.00000 -0.00210 -0.00210 1.91755 A20 1.57142 0.00030 0.00000 -0.00803 -0.00802 1.56340 A21 2.05664 0.00035 0.00000 -0.01664 -0.01668 2.03997 A22 1.72295 -0.00029 0.00000 -0.00129 -0.00122 1.72173 A23 1.28796 0.00029 0.00000 -0.00664 -0.00664 1.28132 A24 2.10266 0.00001 0.00000 0.00414 0.00400 2.10666 A25 1.99010 0.00008 0.00000 0.00322 0.00305 1.99315 A26 2.10705 -0.00024 0.00000 0.00369 0.00361 2.11066 A27 1.91954 -0.00005 0.00000 -0.00075 -0.00075 1.91879 A28 1.57675 0.00047 0.00000 -0.01206 -0.01206 1.56469 A29 1.58946 0.00007 0.00000 -0.01698 -0.01690 1.57256 A30 1.72296 -0.00028 0.00000 -0.00123 -0.00114 1.72182 A31 2.06117 0.00032 0.00000 -0.01717 -0.01723 2.04394 A32 2.10591 -0.00038 0.00000 0.00389 0.00382 2.10972 A33 2.10135 0.00003 0.00000 0.00456 0.00440 2.10576 A34 1.98851 0.00016 0.00000 0.00451 0.00425 1.99276 D1 -2.96390 -0.00031 0.00000 -0.00773 -0.00774 -2.97164 D2 0.61038 0.00124 0.00000 -0.03060 -0.03060 0.57978 D3 -1.03503 -0.00046 0.00000 -0.00443 -0.00448 -1.03951 D4 -0.01318 -0.00019 0.00000 0.00220 0.00221 -0.01097 D5 -2.72209 0.00136 0.00000 -0.02067 -0.02065 -2.74275 D6 1.91568 -0.00034 0.00000 0.00549 0.00547 1.92115 D7 2.95352 0.00013 0.00000 0.01167 0.01167 2.96518 D8 0.00090 0.00002 0.00000 0.00087 0.00087 0.00177 D9 -0.00019 0.00000 0.00000 0.00146 0.00146 0.00127 D10 -2.95281 -0.00011 0.00000 -0.00934 -0.00933 -2.96214 D11 -1.23749 0.00012 0.00000 0.00016 0.00017 -1.23731 D12 0.90967 0.00017 0.00000 -0.00286 -0.00284 0.90683 D13 3.05554 0.00004 0.00000 -0.00282 -0.00284 3.05270 D14 0.93813 0.00001 0.00000 0.00413 0.00411 0.94224 D15 3.08529 0.00006 0.00000 0.00111 0.00110 3.08639 D16 -1.05202 -0.00007 0.00000 0.00115 0.00110 -1.05093 D17 2.96850 0.00008 0.00000 0.00598 0.00599 2.97449 D18 -0.61736 -0.00089 0.00000 0.03435 0.03435 -0.58301 D19 1.03880 0.00029 0.00000 0.00157 0.00162 1.04043 D20 0.01886 -0.00002 0.00000 -0.00453 -0.00455 0.01431 D21 2.71618 -0.00099 0.00000 0.02383 0.02382 2.74000 D22 -1.91083 0.00019 0.00000 -0.00895 -0.00892 -1.91975 D23 2.16383 0.00039 0.00000 -0.02136 -0.02133 2.14250 D24 -1.39171 -0.00045 0.00000 0.00563 0.00563 -1.38608 D25 -0.90845 -0.00014 0.00000 0.00019 0.00013 -0.90832 D26 -3.05537 0.00008 0.00000 0.00139 0.00137 -3.05400 D27 1.23910 -0.00009 0.00000 -0.00259 -0.00267 1.23643 D28 -3.08330 -0.00011 0.00000 -0.00494 -0.00492 -3.08822 D29 1.05297 0.00012 0.00000 -0.00373 -0.00369 1.04929 D30 -0.93574 -0.00005 0.00000 -0.00771 -0.00773 -0.94347 D31 2.15911 0.00005 0.00000 -0.00576 -0.00563 2.15348 D32 -0.00102 -0.00005 0.00000 0.00183 0.00185 0.00082 D33 0.45796 0.00009 0.00000 0.00042 0.00034 0.45830 D34 1.79458 0.00032 0.00000 -0.01201 -0.01205 1.78253 D35 -1.81042 -0.00012 0.00000 0.02155 0.02155 -1.78888 D36 -0.45932 -0.00014 0.00000 0.00318 0.00325 -0.45607 D37 -0.00034 0.00000 0.00000 0.00177 0.00175 0.00141 D38 1.33628 0.00023 0.00000 -0.01066 -0.01064 1.32564 D39 -2.26872 -0.00021 0.00000 0.02290 0.02295 -2.24577 D40 1.80384 0.00007 0.00000 -0.01756 -0.01754 1.78631 D41 2.26282 0.00021 0.00000 -0.01897 -0.01904 2.24378 D42 -2.68374 0.00044 0.00000 -0.03140 -0.03143 -2.71517 D43 -0.00556 0.00000 0.00000 0.00216 0.00216 -0.00339 D44 -1.79052 -0.00031 0.00000 0.01160 0.01165 -1.77886 D45 -1.33153 -0.00017 0.00000 0.01019 0.01015 -1.32139 D46 0.00508 0.00005 0.00000 -0.00224 -0.00224 0.00285 D47 2.68327 -0.00038 0.00000 0.03132 0.03135 2.71462 Item Value Threshold Converged? Maximum Force 0.007287 0.000450 NO RMS Force 0.001412 0.000300 NO Maximum Displacement 0.033180 0.001800 NO RMS Displacement 0.008487 0.001200 NO Predicted change in Energy= 4.110306D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.292533 0.644856 -0.300307 2 6 0 0.457597 1.392994 0.502799 3 6 0 1.225025 -0.764602 -0.297744 4 1 0 1.778675 -1.309886 -1.061715 5 6 0 0.320672 -1.426225 0.506818 6 1 0 0.157579 -2.490781 0.402049 7 1 0 1.894785 1.131730 -1.067073 8 1 0 0.394645 2.467425 0.392866 9 1 0 0.132652 1.039717 1.476408 10 1 0 0.032090 -1.040559 1.479756 11 6 0 -1.423835 0.757072 -0.239086 12 1 0 -1.243549 1.300799 -1.158509 13 6 0 -1.487398 -0.622736 -0.236595 14 1 0 -2.032361 -1.152661 0.534872 15 1 0 -1.360983 -1.183185 -1.155235 16 1 0 -1.914996 1.338244 0.531227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379061 0.000000 3 C 1.411076 2.425910 0.000000 4 H 2.153391 3.390946 1.089732 0.000000 5 C 2.425972 2.822546 1.379463 2.144669 0.000000 6 H 3.407879 3.896648 2.146821 2.482956 1.082060 7 H 1.089809 2.144357 2.153258 2.444381 3.390885 8 H 2.146730 1.081873 3.407708 4.277783 3.896020 9 H 2.158230 1.085499 2.756168 3.830417 2.656375 10 H 2.756440 2.656630 2.158414 3.095508 1.085645 11 C 2.719374 2.120041 3.055387 3.899372 2.892484 12 H 2.756534 2.379567 3.331764 3.994857 3.557634 13 C 3.055955 2.897046 2.716819 3.438056 2.113617 14 H 3.870854 3.561078 3.384435 4.134949 2.369048 15 H 3.333734 3.562725 2.756436 3.143605 2.376858 16 H 3.385333 2.373395 3.868964 4.815938 3.555432 6 7 8 9 10 6 H 0.000000 7 H 4.277708 0.000000 8 H 4.963878 2.483127 0.000000 9 H 3.690431 3.095621 1.811368 0.000000 10 H 1.811171 3.830771 3.690356 2.082708 0.000000 11 C 3.668852 3.440809 2.575178 2.333550 2.881946 12 H 4.332964 3.144214 2.539972 2.984104 3.750953 13 C 2.569709 3.899616 3.672520 2.884907 2.330081 14 H 2.569834 4.817379 4.360682 3.221846 2.273176 15 H 2.537907 3.995826 4.336565 3.754701 2.983986 16 H 4.355879 4.136621 2.574614 2.274939 3.217073 11 12 13 14 15 11 C 0.000000 12 H 1.083272 0.000000 13 C 1.381274 2.146945 0.000000 14 H 2.148580 3.083703 1.083035 0.000000 15 H 2.146596 2.486760 1.083505 1.818829 0.000000 16 H 1.082766 1.818639 2.148915 2.493671 3.083616 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 -1.270211 -0.688339 -0.285300 2 6 0 -0.401818 -1.407123 0.509089 3 6 0 -1.250027 0.722593 -0.284567 4 1 0 -1.830069 1.248120 -1.042781 5 6 0 -0.359565 1.415106 0.509424 6 1 0 -0.233464 2.484415 0.402038 7 1 0 -1.864208 -1.196021 -1.044976 8 1 0 -0.304055 -2.478961 0.399291 9 1 0 -0.078186 -1.042032 1.478768 10 1 0 -0.047478 1.040450 1.479403 11 6 0 1.448903 -0.709272 -0.254070 12 1 0 1.276831 -1.259790 -1.171022 13 6 0 1.466139 0.671894 -0.253343 14 1 0 2.001490 1.220686 0.511635 15 1 0 1.310850 1.226737 -1.170958 16 1 0 1.967769 -1.272757 0.511204 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3973646 3.8632904 2.4532803 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0271846561 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_berny_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.000268 0.001610 -0.008975 Ang= 1.05 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) = 0.112859357036 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049123 0.000656277 0.000005424 2 6 0.000431154 0.000034744 0.000215101 3 6 -0.000105571 -0.000687918 0.000077169 4 1 -0.000041468 -0.000008779 -0.000039388 5 6 0.000678882 -0.000131481 0.000284987 6 1 -0.000097421 0.000069802 -0.000055742 7 1 -0.000022949 0.000012800 -0.000025707 8 1 -0.000077296 -0.000030669 -0.000014384 9 1 -0.000045079 0.000010787 -0.000037380 10 1 -0.000001803 0.000012955 -0.000019912 11 6 -0.000514105 -0.000300351 -0.000216794 12 1 0.000083818 -0.000016489 0.000046906 13 6 -0.000731792 0.000370724 -0.000316953 14 1 0.000135466 -0.000001229 -0.000013163 15 1 0.000107127 0.000008986 0.000081058 16 1 0.000151915 -0.000000158 0.000028779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731792 RMS 0.000249776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000573448 RMS 0.000091996 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08836 0.00170 0.00770 0.00922 0.01038 Eigenvalues --- 0.01282 0.01430 0.01515 0.01677 0.01884 Eigenvalues --- 0.02111 0.02424 0.02625 0.02865 0.03286 Eigenvalues --- 0.03393 0.04034 0.04282 0.04702 0.05429 Eigenvalues --- 0.05835 0.06175 0.06608 0.08030 0.09123 Eigenvalues --- 0.10751 0.10975 0.12126 0.21771 0.22664 Eigenvalues --- 0.24994 0.26090 0.26432 0.27075 0.27233 Eigenvalues --- 0.27324 0.27686 0.27919 0.39426 0.60589 Eigenvalues --- 0.62008 0.67982 Eigenvectors required to have negative eigenvalues: R6 R11 D2 D5 D18 1 -0.55001 -0.50847 0.22134 0.20518 -0.19014 A17 D21 D42 R2 D47 1 -0.17940 -0.17641 0.14926 -0.14651 -0.14164 RFO step: Lambda0=5.286778099D-06 Lambda=-3.63022620D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00148682 RMS(Int)= 0.00000178 Iteration 2 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60605 -0.00006 0.00000 0.00106 0.00106 2.60711 R2 2.66655 0.00057 0.00000 0.00024 0.00024 2.66679 R3 2.05944 0.00001 0.00000 -0.00025 -0.00025 2.05919 R4 2.04444 -0.00002 0.00000 -0.00001 -0.00001 2.04443 R5 2.05129 -0.00004 0.00000 0.00006 0.00006 2.05135 R6 4.00630 0.00031 0.00000 -0.00697 -0.00697 3.99933 R7 2.05929 0.00001 0.00000 -0.00018 -0.00018 2.05912 R8 2.60681 -0.00014 0.00000 0.00076 0.00076 2.60757 R9 2.04480 -0.00005 0.00000 -0.00020 -0.00020 2.04460 R10 2.05157 -0.00003 0.00000 -0.00004 -0.00003 2.05154 R11 3.99416 0.00040 0.00000 -0.00078 -0.00078 3.99338 R12 4.40977 0.00004 0.00000 -0.00013 -0.00013 4.40964 R13 4.40322 0.00013 0.00000 0.00479 0.00479 4.40801 R14 4.29568 0.00003 0.00000 0.00473 0.00473 4.30041 R15 2.04709 -0.00003 0.00000 0.00001 0.00001 2.04710 R16 2.61023 -0.00020 0.00000 0.00089 0.00089 2.61112 R17 2.04613 -0.00005 0.00000 -0.00007 -0.00007 2.04606 R18 2.04664 -0.00011 0.00000 -0.00032 -0.00032 2.04632 R19 2.04753 -0.00006 0.00000 -0.00021 -0.00021 2.04731 A1 2.10814 -0.00009 0.00000 -0.00134 -0.00134 2.10680 A2 2.09665 0.00003 0.00000 0.00032 0.00032 2.09696 A3 2.06457 0.00006 0.00000 0.00083 0.00082 2.06540 A4 2.11159 -0.00001 0.00000 -0.00015 -0.00015 2.11145 A5 2.12588 0.00004 0.00000 -0.00044 -0.00045 2.12543 A6 1.74242 0.00007 0.00000 0.00107 0.00107 1.74348 A7 1.97897 0.00001 0.00000 -0.00028 -0.00028 1.97869 A8 1.78308 -0.00006 0.00000 -0.00204 -0.00204 1.78104 A9 2.06489 0.00004 0.00000 0.00062 0.00062 2.06551 A10 2.10772 -0.00006 0.00000 -0.00106 -0.00106 2.10666 A11 2.09667 0.00001 0.00000 0.00027 0.00027 2.09694 A12 2.11088 -0.00002 0.00000 0.00017 0.00017 2.11104 A13 2.12536 0.00004 0.00000 -0.00050 -0.00050 2.12486 A14 1.74502 0.00006 0.00000 -0.00047 -0.00047 1.74455 A15 1.97817 0.00002 0.00000 0.00039 0.00039 1.97856 A16 1.78340 -0.00006 0.00000 -0.00254 -0.00254 1.78087 A17 1.42162 0.00010 0.00000 -0.00301 -0.00301 1.41861 A18 1.56955 -0.00002 0.00000 0.00183 0.00183 1.57139 A19 1.91755 0.00002 0.00000 0.00011 0.00011 1.91766 A20 1.56340 -0.00007 0.00000 -0.00021 -0.00021 1.56319 A21 2.03997 -0.00004 0.00000 0.00210 0.00210 2.04206 A22 1.72173 0.00003 0.00000 -0.00058 -0.00058 1.72115 A23 1.28132 -0.00005 0.00000 0.00021 0.00021 1.28153 A24 2.10666 0.00002 0.00000 -0.00070 -0.00071 2.10596 A25 1.99315 0.00000 0.00000 0.00027 0.00027 1.99342 A26 2.11066 0.00001 0.00000 -0.00022 -0.00022 2.11044 A27 1.91879 0.00000 0.00000 -0.00076 -0.00076 1.91803 A28 1.56469 -0.00006 0.00000 -0.00045 -0.00045 1.56424 A29 1.57256 -0.00003 0.00000 0.00041 0.00041 1.57297 A30 1.72182 0.00001 0.00000 -0.00093 -0.00093 1.72089 A31 2.04394 -0.00005 0.00000 0.00007 0.00007 2.04401 A32 2.10972 0.00001 0.00000 0.00022 0.00022 2.10994 A33 2.10576 0.00003 0.00000 -0.00022 -0.00022 2.10554 A34 1.99276 -0.00001 0.00000 0.00038 0.00038 1.99313 D1 -2.97164 0.00006 0.00000 0.00118 0.00118 -2.97046 D2 0.57978 -0.00006 0.00000 0.00379 0.00379 0.58357 D3 -1.03951 0.00003 0.00000 -0.00065 -0.00065 -1.04016 D4 -0.01097 0.00003 0.00000 -0.00003 -0.00003 -0.01101 D5 -2.74275 -0.00009 0.00000 0.00258 0.00258 -2.74016 D6 1.92115 0.00000 0.00000 -0.00186 -0.00186 1.91929 D7 2.96518 -0.00004 0.00000 -0.00252 -0.00252 2.96266 D8 0.00177 -0.00001 0.00000 -0.00149 -0.00149 0.00028 D9 0.00127 -0.00001 0.00000 -0.00128 -0.00128 -0.00001 D10 -2.96214 0.00002 0.00000 -0.00026 -0.00026 -2.96240 D11 -1.23731 0.00002 0.00000 0.00162 0.00162 -1.23569 D12 0.90683 0.00004 0.00000 0.00167 0.00167 0.90850 D13 3.05270 0.00002 0.00000 0.00136 0.00136 3.05406 D14 0.94224 0.00002 0.00000 0.00113 0.00113 0.94338 D15 3.08639 0.00003 0.00000 0.00118 0.00118 3.08757 D16 -1.05093 0.00002 0.00000 0.00088 0.00087 -1.05005 D17 2.97449 -0.00006 0.00000 -0.00236 -0.00236 2.97213 D18 -0.58301 0.00006 0.00000 -0.00209 -0.00209 -0.58511 D19 1.04043 -0.00003 0.00000 0.00104 0.00104 1.04147 D20 0.01431 -0.00004 0.00000 -0.00134 -0.00134 0.01297 D21 2.74000 0.00009 0.00000 -0.00108 -0.00108 2.73892 D22 -1.91975 0.00000 0.00000 0.00206 0.00206 -1.91770 D23 2.14250 -0.00003 0.00000 0.00123 0.00123 2.14373 D24 -1.38608 0.00008 0.00000 0.00145 0.00145 -1.38463 D25 -0.90832 -0.00005 0.00000 -0.00113 -0.00113 -0.90946 D26 -3.05400 -0.00003 0.00000 -0.00100 -0.00100 -3.05501 D27 1.23643 -0.00003 0.00000 -0.00138 -0.00138 1.23505 D28 -3.08822 -0.00003 0.00000 -0.00021 -0.00021 -3.08843 D29 1.04929 -0.00001 0.00000 -0.00008 -0.00008 1.04920 D30 -0.94347 -0.00001 0.00000 -0.00045 -0.00046 -0.94392 D31 2.15348 -0.00002 0.00000 -0.00103 -0.00102 2.15246 D32 0.00082 0.00000 0.00000 -0.00034 -0.00034 0.00048 D33 0.45830 -0.00003 0.00000 -0.00109 -0.00109 0.45720 D34 1.78253 -0.00007 0.00000 -0.00133 -0.00133 1.78120 D35 -1.78888 0.00002 0.00000 -0.00022 -0.00022 -1.78910 D36 -0.45607 0.00002 0.00000 -0.00013 -0.00013 -0.45620 D37 0.00141 -0.00001 0.00000 -0.00089 -0.00088 0.00052 D38 1.32564 -0.00005 0.00000 -0.00112 -0.00112 1.32453 D39 -2.24577 0.00003 0.00000 -0.00001 -0.00001 -2.24578 D40 1.78631 0.00000 0.00000 0.00170 0.00170 1.78801 D41 2.24378 -0.00003 0.00000 0.00095 0.00095 2.24473 D42 -2.71517 -0.00007 0.00000 0.00072 0.00072 -2.71445 D43 -0.00339 0.00001 0.00000 0.00182 0.00182 -0.00157 D44 -1.77886 0.00006 0.00000 -0.00005 -0.00004 -1.77891 D45 -1.32139 0.00003 0.00000 -0.00080 -0.00080 -1.32219 D46 0.00285 0.00000 0.00000 -0.00103 -0.00103 0.00182 D47 2.71462 0.00008 0.00000 0.00007 0.00007 2.71470 Item Value Threshold Converged? Maximum Force 0.000573 0.000450 NO RMS Force 0.000092 0.000300 YES Maximum Displacement 0.007019 0.001800 NO RMS Displacement 0.001486 0.001200 NO Predicted change in Energy= 8.283968D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.292481 0.644761 -0.300523 2 6 0 0.455676 1.391497 0.502908 3 6 0 1.225139 -0.764831 -0.298102 4 1 0 1.777295 -1.310451 -1.062781 5 6 0 0.320644 -1.425577 0.507709 6 1 0 0.155087 -2.489589 0.402363 7 1 0 1.894073 1.132545 -1.067041 8 1 0 0.390931 2.465831 0.393119 9 1 0 0.133302 1.038022 1.477332 10 1 0 0.034775 -1.039716 1.481350 11 6 0 -1.422150 0.757686 -0.239384 12 1 0 -1.242475 1.300667 -1.159372 13 6 0 -1.486666 -0.622548 -0.236874 14 1 0 -2.031546 -1.152229 0.534582 15 1 0 -1.359956 -1.182863 -1.155422 16 1 0 -1.913476 1.339000 0.530666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379622 0.000000 3 C 1.411202 2.425580 0.000000 4 H 2.153819 3.390955 1.089638 0.000000 5 C 2.425696 2.820312 1.379864 2.145116 0.000000 6 H 3.407619 3.894007 2.147196 2.483662 1.081957 7 H 1.089677 2.144942 2.153782 2.445788 3.391091 8 H 2.147144 1.081868 3.407472 4.278078 3.893728 9 H 2.158499 1.085529 2.755822 3.830171 2.654164 10 H 2.755786 2.654299 2.158466 3.095525 1.085627 11 C 2.717666 2.116352 3.054447 3.897643 2.891732 12 H 2.755691 2.378054 3.331244 3.993279 3.557374 13 C 3.055124 2.894192 2.716225 3.436390 2.113204 14 H 3.869848 3.557783 3.383701 4.133264 2.368172 15 H 3.332639 3.560043 2.755442 3.141211 2.376832 16 H 3.383933 2.369897 3.868316 4.814608 3.554533 6 7 8 9 10 6 H 0.000000 7 H 4.278209 0.000000 8 H 4.961038 2.483778 0.000000 9 H 3.687828 3.095655 1.811223 0.000000 10 H 1.811303 3.830143 3.687811 2.080077 0.000000 11 C 3.666649 3.438440 2.570036 2.333482 2.883437 12 H 4.331079 3.142407 2.536898 2.985625 3.752622 13 C 2.567065 3.898580 3.668834 2.884492 2.332618 14 H 2.566589 4.816208 4.356462 3.220643 2.275678 15 H 2.535662 3.994700 4.333192 3.754137 2.986357 16 H 4.353563 4.134334 2.568844 2.275097 3.218350 11 12 13 14 15 11 C 0.000000 12 H 1.083277 0.000000 13 C 1.381743 2.146949 0.000000 14 H 2.148991 3.083636 1.082866 0.000000 15 H 2.146794 2.486311 1.083392 1.818814 0.000000 16 H 1.082730 1.818774 2.149175 2.494028 3.083678 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 -1.266111 -0.695701 -0.285254 2 6 0 -0.391717 -1.407757 0.509585 3 6 0 -1.254272 0.715451 -0.285039 4 1 0 -1.835912 1.237801 -1.044090 5 6 0 -0.367608 1.412452 0.509971 6 1 0 -0.245230 2.481998 0.401690 7 1 0 -1.856497 -1.207901 -1.044524 8 1 0 -0.285963 -2.478872 0.400194 9 1 0 -0.072726 -1.040440 1.479996 10 1 0 -0.056005 1.039569 1.480768 11 6 0 1.451371 -0.701655 -0.254215 12 1 0 1.283021 -1.252637 -1.171584 13 6 0 1.461543 0.680051 -0.253849 14 1 0 1.993670 1.231891 0.510946 15 1 0 1.302711 1.233596 -1.171509 16 1 0 1.973696 -1.262057 0.510920 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992810 3.8660580 2.4557420 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0474158120 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_berny_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000119 -0.000089 -0.002894 Ang= 0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860361447 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012753 -0.000079012 -0.000024365 2 6 -0.000048760 0.000023423 0.000005039 3 6 -0.000026155 0.000034929 0.000029562 4 1 0.000000742 -0.000000406 0.000001434 5 6 0.000089523 -0.000012128 -0.000000374 6 1 0.000009070 0.000002520 0.000000026 7 1 -0.000002408 -0.000000733 -0.000000943 8 1 0.000025801 0.000013783 0.000007954 9 1 -0.000001993 -0.000000104 -0.000003631 10 1 -0.000013320 -0.000005120 -0.000017366 11 6 0.000039394 -0.000022891 0.000017735 12 1 -0.000005168 0.000000926 -0.000003587 13 6 -0.000066190 0.000038090 -0.000012550 14 1 -0.000000074 0.000005488 -0.000009636 15 1 0.000005833 0.000003068 0.000011686 16 1 -0.000019046 -0.000001833 -0.000000983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089523 RMS 0.000025626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047975 RMS 0.000010864 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08777 0.00169 0.00744 0.00855 0.00937 Eigenvalues --- 0.01331 0.01438 0.01520 0.01728 0.01947 Eigenvalues --- 0.02108 0.02434 0.02614 0.02847 0.03329 Eigenvalues --- 0.03448 0.04077 0.04276 0.04606 0.05429 Eigenvalues --- 0.05836 0.06112 0.06584 0.08012 0.09070 Eigenvalues --- 0.10750 0.10975 0.12126 0.21768 0.22661 Eigenvalues --- 0.24993 0.26091 0.26436 0.27075 0.27231 Eigenvalues --- 0.27322 0.27687 0.27921 0.39521 0.60631 Eigenvalues --- 0.62004 0.67911 Eigenvectors required to have negative eigenvalues: R6 R11 D2 D5 D18 1 -0.55360 -0.50808 0.21778 0.20408 -0.18670 A17 D21 R2 D42 D47 1 -0.17680 -0.17385 -0.15114 0.14849 -0.14081 RFO step: Lambda0=6.963818938D-09 Lambda=-2.49196114D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037037 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60711 0.00004 0.00000 0.00017 0.00017 2.60728 R2 2.66679 -0.00005 0.00000 -0.00018 -0.00018 2.66661 R3 2.05919 0.00000 0.00000 0.00000 0.00000 2.05919 R4 2.04443 0.00001 0.00000 0.00007 0.00007 2.04450 R5 2.05135 0.00000 0.00000 0.00001 0.00001 2.05136 R6 3.99933 0.00000 0.00000 -0.00182 -0.00182 3.99751 R7 2.05912 0.00000 0.00000 0.00004 0.00004 2.05916 R8 2.60757 -0.00004 0.00000 -0.00009 -0.00009 2.60748 R9 2.04460 0.00000 0.00000 -0.00003 -0.00003 2.04457 R10 2.05154 0.00000 0.00000 -0.00009 -0.00009 2.05145 R11 3.99338 0.00004 0.00000 0.00179 0.00179 3.99516 R12 4.40964 0.00000 0.00000 -0.00083 -0.00083 4.40881 R13 4.40801 0.00000 0.00000 0.00035 0.00035 4.40836 R14 4.30041 0.00000 0.00000 0.00024 0.00024 4.30064 R15 2.04710 0.00000 0.00000 0.00005 0.00005 2.04715 R16 2.61112 -0.00002 0.00000 0.00002 0.00002 2.61114 R17 2.04606 0.00001 0.00000 0.00007 0.00007 2.04613 R18 2.04632 -0.00001 0.00000 -0.00009 -0.00009 2.04623 R19 2.04731 -0.00001 0.00000 -0.00007 -0.00007 2.04725 A1 2.10680 0.00001 0.00000 0.00007 0.00007 2.10687 A2 2.09696 0.00000 0.00000 -0.00011 -0.00011 2.09686 A3 2.06540 0.00000 0.00000 0.00003 0.00003 2.06543 A4 2.11145 0.00000 0.00000 -0.00023 -0.00023 2.11122 A5 2.12543 0.00000 0.00000 -0.00009 -0.00009 2.12534 A6 1.74348 0.00000 0.00000 0.00031 0.00031 1.74379 A7 1.97869 0.00000 0.00000 -0.00006 -0.00006 1.97863 A8 1.78104 0.00002 0.00000 0.00026 0.00026 1.78130 A9 2.06551 0.00000 0.00000 -0.00002 -0.00002 2.06549 A10 2.10666 0.00001 0.00000 0.00013 0.00013 2.10679 A11 2.09694 -0.00001 0.00000 -0.00008 -0.00008 2.09686 A12 2.11104 -0.00001 0.00000 0.00001 0.00001 2.11106 A13 2.12486 0.00001 0.00000 0.00021 0.00021 2.12507 A14 1.74455 0.00000 0.00000 -0.00032 -0.00032 1.74423 A15 1.97856 0.00000 0.00000 0.00001 0.00001 1.97857 A16 1.78087 0.00001 0.00000 0.00041 0.00041 1.78127 A17 1.41861 0.00002 0.00000 0.00078 0.00078 1.41939 A18 1.57139 0.00000 0.00000 0.00041 0.00041 1.57180 A19 1.91766 0.00000 0.00000 0.00015 0.00015 1.91781 A20 1.56319 0.00000 0.00000 0.00065 0.00065 1.56384 A21 2.04206 0.00000 0.00000 0.00054 0.00054 2.04260 A22 1.72115 0.00001 0.00000 0.00001 0.00001 1.72116 A23 1.28153 0.00000 0.00000 0.00064 0.00064 1.28217 A24 2.10596 -0.00001 0.00000 -0.00016 -0.00016 2.10580 A25 1.99342 0.00000 0.00000 -0.00012 -0.00012 1.99330 A26 2.11044 0.00000 0.00000 -0.00021 -0.00021 2.11023 A27 1.91803 0.00000 0.00000 -0.00007 -0.00007 1.91796 A28 1.56424 0.00000 0.00000 0.00008 0.00008 1.56432 A29 1.57297 0.00000 0.00000 -0.00068 -0.00068 1.57229 A30 1.72089 0.00000 0.00000 0.00019 0.00019 1.72108 A31 2.04401 -0.00001 0.00000 -0.00079 -0.00079 2.04322 A32 2.10994 0.00001 0.00000 0.00013 0.00013 2.11007 A33 2.10554 0.00000 0.00000 0.00009 0.00009 2.10563 A34 1.99313 0.00000 0.00000 0.00005 0.00005 1.99318 D1 -2.97046 -0.00002 0.00000 -0.00074 -0.00074 -2.97119 D2 0.58357 -0.00001 0.00000 0.00038 0.00038 0.58395 D3 -1.04016 0.00000 0.00000 -0.00030 -0.00030 -1.04046 D4 -0.01101 -0.00002 0.00000 -0.00076 -0.00076 -0.01176 D5 -2.74016 0.00000 0.00000 0.00036 0.00036 -2.73981 D6 1.91929 0.00000 0.00000 -0.00032 -0.00032 1.91897 D7 2.96266 0.00000 0.00000 -0.00004 -0.00004 2.96262 D8 0.00028 0.00000 0.00000 -0.00018 -0.00018 0.00010 D9 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D10 -2.96240 0.00000 0.00000 -0.00014 -0.00014 -2.96254 D11 -1.23569 -0.00001 0.00000 0.00014 0.00014 -1.23555 D12 0.90850 -0.00001 0.00000 0.00019 0.00019 0.90869 D13 3.05406 -0.00001 0.00000 0.00027 0.00027 3.05433 D14 0.94338 0.00000 0.00000 0.00011 0.00011 0.94348 D15 3.08757 -0.00001 0.00000 0.00015 0.00015 3.08772 D16 -1.05005 -0.00001 0.00000 0.00023 0.00023 -1.04982 D17 2.97213 0.00000 0.00000 -0.00022 -0.00022 2.97192 D18 -0.58511 0.00001 0.00000 0.00043 0.00043 -0.58467 D19 1.04147 -0.00001 0.00000 -0.00050 -0.00050 1.04097 D20 0.01297 0.00000 0.00000 -0.00036 -0.00036 0.01261 D21 2.73892 0.00001 0.00000 0.00029 0.00029 2.73921 D22 -1.91770 -0.00001 0.00000 -0.00064 -0.00064 -1.91833 D23 2.14373 -0.00001 0.00000 -0.00097 -0.00097 2.14276 D24 -1.38463 0.00000 0.00000 -0.00037 -0.00037 -1.38500 D25 -0.90946 0.00000 0.00000 0.00045 0.00045 -0.90901 D26 -3.05501 0.00000 0.00000 0.00030 0.00030 -3.05471 D27 1.23505 0.00000 0.00000 0.00024 0.00024 1.23529 D28 -3.08843 0.00000 0.00000 0.00041 0.00041 -3.08802 D29 1.04920 0.00000 0.00000 0.00026 0.00026 1.04946 D30 -0.94392 0.00000 0.00000 0.00020 0.00020 -0.94372 D31 2.15246 0.00000 0.00000 0.00041 0.00041 2.15287 D32 0.00048 0.00000 0.00000 -0.00033 -0.00033 0.00015 D33 0.45720 0.00000 0.00000 -0.00029 -0.00029 0.45691 D34 1.78120 0.00000 0.00000 -0.00022 -0.00022 1.78099 D35 -1.78910 0.00000 0.00000 0.00054 0.00054 -1.78856 D36 -0.45620 0.00000 0.00000 -0.00040 -0.00040 -0.45660 D37 0.00052 0.00000 0.00000 -0.00036 -0.00036 0.00016 D38 1.32453 0.00000 0.00000 -0.00029 -0.00029 1.32424 D39 -2.24578 0.00000 0.00000 0.00046 0.00046 -2.24531 D40 1.78801 0.00000 0.00000 0.00022 0.00022 1.78823 D41 2.24473 0.00000 0.00000 0.00026 0.00026 2.24499 D42 -2.71445 0.00000 0.00000 0.00033 0.00033 -2.71412 D43 -0.00157 0.00000 0.00000 0.00109 0.00109 -0.00049 D44 -1.77891 -0.00001 0.00000 -0.00115 -0.00115 -1.78006 D45 -1.32219 -0.00001 0.00000 -0.00111 -0.00111 -1.32330 D46 0.00182 -0.00001 0.00000 -0.00104 -0.00104 0.00078 D47 2.71470 0.00000 0.00000 -0.00029 -0.00029 2.71441 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001393 0.001800 YES RMS Displacement 0.000370 0.001200 YES Predicted change in Energy=-1.211164D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3796 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4112 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0897 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0819 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0855 -DE/DX = 0.0 ! ! R6 R(2,11) 2.1164 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0896 -DE/DX = 0.0 ! ! R8 R(3,5) 1.3799 -DE/DX = 0.0 ! ! R9 R(5,6) 1.082 -DE/DX = 0.0 ! ! R10 R(5,10) 1.0856 -DE/DX = 0.0 ! ! R11 R(5,13) 2.1132 -DE/DX = 0.0 ! ! R12 R(9,11) 2.3335 -DE/DX = 0.0 ! ! R13 R(10,13) 2.3326 -DE/DX = 0.0 ! ! R14 R(10,14) 2.2757 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,13) 1.3817 -DE/DX = 0.0 ! ! R17 R(11,16) 1.0827 -DE/DX = 0.0 ! ! R18 R(13,14) 1.0829 -DE/DX = 0.0 ! ! R19 R(13,15) 1.0834 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.7105 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.1472 -DE/DX = 0.0 ! ! A3 A(3,1,7) 118.3387 -DE/DX = 0.0 ! ! A4 A(1,2,8) 120.977 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.7782 -DE/DX = 0.0 ! ! A6 A(1,2,11) 99.8942 -DE/DX = 0.0 ! ! A7 A(8,2,9) 113.3707 -DE/DX = 0.0 ! ! A8 A(8,2,11) 102.0463 -DE/DX = 0.0 ! ! A9 A(1,3,4) 118.3449 -DE/DX = 0.0 ! ! A10 A(1,3,5) 120.7027 -DE/DX = 0.0 ! ! A11 A(4,3,5) 120.1461 -DE/DX = 0.0 ! ! A12 A(3,5,6) 120.9539 -DE/DX = 0.0 ! ! A13 A(3,5,10) 121.7457 -DE/DX = 0.0 ! ! A14 A(3,5,13) 99.9554 -DE/DX = 0.0 ! ! A15 A(6,5,10) 113.3634 -DE/DX = 0.0 ! ! A16 A(6,5,13) 102.0362 -DE/DX = 0.0 ! ! A17 A(5,10,14) 81.2805 -DE/DX = 0.0 ! ! A18 A(2,11,12) 90.0338 -DE/DX = 0.0 ! ! A19 A(2,11,13) 109.8737 -DE/DX = 0.0 ! ! A20 A(2,11,16) 89.5644 -DE/DX = 0.0 ! ! A21 A(9,11,12) 117.0016 -DE/DX = 0.0 ! ! A22 A(9,11,13) 98.6149 -DE/DX = 0.0 ! ! A23 A(9,11,16) 73.4263 -DE/DX = 0.0 ! ! A24 A(12,11,13) 120.6625 -DE/DX = 0.0 ! ! A25 A(12,11,16) 114.2148 -DE/DX = 0.0 ! ! A26 A(13,11,16) 120.9193 -DE/DX = 0.0 ! ! A27 A(5,13,11) 109.895 -DE/DX = 0.0 ! ! A28 A(5,13,14) 89.6246 -DE/DX = 0.0 ! ! A29 A(5,13,15) 90.1247 -DE/DX = 0.0 ! ! A30 A(10,13,11) 98.5997 -DE/DX = 0.0 ! ! A31 A(10,13,15) 117.1132 -DE/DX = 0.0 ! ! A32 A(11,13,14) 120.8907 -DE/DX = 0.0 ! ! A33 A(11,13,15) 120.6385 -DE/DX = 0.0 ! ! A34 A(14,13,15) 114.1981 -DE/DX = 0.0 ! ! D1 D(3,1,2,8) -170.1948 -DE/DX = 0.0 ! ! D2 D(3,1,2,9) 33.4361 -DE/DX = 0.0 ! ! D3 D(3,1,2,11) -59.597 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.6307 -DE/DX = 0.0 ! ! D5 D(7,1,2,9) -156.9998 -DE/DX = 0.0 ! ! D6 D(7,1,2,11) 109.9671 -DE/DX = 0.0 ! ! D7 D(2,1,3,4) 169.7481 -DE/DX = 0.0 ! ! D8 D(2,1,3,5) 0.016 -DE/DX = 0.0 ! ! D9 D(7,1,3,4) -0.0008 -DE/DX = 0.0 ! ! D10 D(7,1,3,5) -169.7329 -DE/DX = 0.0 ! ! D11 D(1,2,11,12) -70.7999 -DE/DX = 0.0 ! ! D12 D(1,2,11,13) 52.0533 -DE/DX = 0.0 ! ! D13 D(1,2,11,16) 174.9849 -DE/DX = 0.0 ! ! D14 D(8,2,11,12) 54.0516 -DE/DX = 0.0 ! ! D15 D(8,2,11,13) 176.9048 -DE/DX = 0.0 ! ! D16 D(8,2,11,16) -60.1637 -DE/DX = 0.0 ! ! D17 D(1,3,5,6) 170.2907 -DE/DX = 0.0 ! ! D18 D(1,3,5,10) -33.524 -DE/DX = 0.0 ! ! D19 D(1,3,5,13) 59.6718 -DE/DX = 0.0 ! ! D20 D(4,3,5,6) 0.7431 -DE/DX = 0.0 ! ! D21 D(4,3,5,10) 156.9283 -DE/DX = 0.0 ! ! D22 D(4,3,5,13) -109.8759 -DE/DX = 0.0 ! ! D23 D(3,5,10,14) 122.8269 -DE/DX = 0.0 ! ! D24 D(6,5,10,14) -79.3336 -DE/DX = 0.0 ! ! D25 D(3,5,13,11) -52.108 -DE/DX = 0.0 ! ! D26 D(3,5,13,14) -175.0389 -DE/DX = 0.0 ! ! D27 D(3,5,13,15) 70.7633 -DE/DX = 0.0 ! ! D28 D(6,5,13,11) -176.9542 -DE/DX = 0.0 ! ! D29 D(6,5,13,14) 60.1149 -DE/DX = 0.0 ! ! D30 D(6,5,13,15) -54.0829 -DE/DX = 0.0 ! ! D31 D(5,10,13,14) 123.3269 -DE/DX = 0.0 ! ! D32 D(2,11,13,5) 0.0275 -DE/DX = 0.0 ! ! D33 D(2,11,13,10) 26.1957 -DE/DX = 0.0 ! ! D34 D(2,11,13,14) 102.0555 -DE/DX = 0.0 ! ! D35 D(2,11,13,15) -102.5079 -DE/DX = 0.0 ! ! D36 D(9,11,13,5) -26.1383 -DE/DX = 0.0 ! ! D37 D(9,11,13,10) 0.0299 -DE/DX = 0.0 ! ! D38 D(9,11,13,14) 75.8897 -DE/DX = 0.0 ! ! D39 D(9,11,13,15) -128.6737 -DE/DX = 0.0 ! ! D40 D(12,11,13,5) 102.4452 -DE/DX = 0.0 ! ! D41 D(12,11,13,10) 128.6135 -DE/DX = 0.0 ! ! D42 D(12,11,13,14) -155.5268 -DE/DX = 0.0 ! ! D43 D(12,11,13,15) -0.0902 -DE/DX = 0.0 ! ! D44 D(16,11,13,5) -101.9239 -DE/DX = 0.0 ! ! D45 D(16,11,13,10) -75.7556 -DE/DX = 0.0 ! ! D46 D(16,11,13,14) 0.1041 -DE/DX = 0.0 ! ! D47 D(16,11,13,15) 155.5407 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.292481 0.644761 -0.300523 2 6 0 0.455676 1.391497 0.502908 3 6 0 1.225139 -0.764831 -0.298102 4 1 0 1.777295 -1.310451 -1.062781 5 6 0 0.320644 -1.425577 0.507709 6 1 0 0.155087 -2.489589 0.402363 7 1 0 1.894073 1.132545 -1.067041 8 1 0 0.390931 2.465831 0.393119 9 1 0 0.133302 1.038022 1.477332 10 1 0 0.034775 -1.039716 1.481350 11 6 0 -1.422150 0.757686 -0.239384 12 1 0 -1.242475 1.300667 -1.159372 13 6 0 -1.486666 -0.622548 -0.236874 14 1 0 -2.031546 -1.152229 0.534582 15 1 0 -1.359956 -1.182863 -1.155422 16 1 0 -1.913476 1.339000 0.530666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379622 0.000000 3 C 1.411202 2.425580 0.000000 4 H 2.153819 3.390955 1.089638 0.000000 5 C 2.425696 2.820312 1.379864 2.145116 0.000000 6 H 3.407619 3.894007 2.147196 2.483662 1.081957 7 H 1.089677 2.144942 2.153782 2.445788 3.391091 8 H 2.147144 1.081868 3.407472 4.278078 3.893728 9 H 2.158499 1.085529 2.755822 3.830171 2.654164 10 H 2.755786 2.654299 2.158466 3.095525 1.085627 11 C 2.717666 2.116352 3.054447 3.897643 2.891732 12 H 2.755691 2.378054 3.331244 3.993279 3.557374 13 C 3.055124 2.894192 2.716225 3.436390 2.113204 14 H 3.869848 3.557783 3.383701 4.133264 2.368172 15 H 3.332639 3.560043 2.755442 3.141211 2.376832 16 H 3.383933 2.369897 3.868316 4.814608 3.554533 6 7 8 9 10 6 H 0.000000 7 H 4.278209 0.000000 8 H 4.961038 2.483778 0.000000 9 H 3.687828 3.095655 1.811223 0.000000 10 H 1.811303 3.830143 3.687811 2.080077 0.000000 11 C 3.666649 3.438440 2.570036 2.333482 2.883437 12 H 4.331079 3.142407 2.536898 2.985625 3.752622 13 C 2.567065 3.898580 3.668834 2.884492 2.332618 14 H 2.566589 4.816208 4.356462 3.220643 2.275678 15 H 2.535662 3.994700 4.333192 3.754137 2.986357 16 H 4.353563 4.134334 2.568844 2.275097 3.218350 11 12 13 14 15 11 C 0.000000 12 H 1.083277 0.000000 13 C 1.381743 2.146949 0.000000 14 H 2.148991 3.083636 1.082866 0.000000 15 H 2.146794 2.486311 1.083392 1.818814 0.000000 16 H 1.082730 1.818774 2.149175 2.494028 3.083678 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 -1.266111 -0.695701 -0.285254 2 6 0 -0.391717 -1.407757 0.509585 3 6 0 -1.254272 0.715451 -0.285039 4 1 0 -1.835912 1.237801 -1.044090 5 6 0 -0.367608 1.412452 0.509971 6 1 0 -0.245230 2.481998 0.401690 7 1 0 -1.856497 -1.207901 -1.044524 8 1 0 -0.285963 -2.478872 0.400194 9 1 0 -0.072726 -1.040440 1.479996 10 1 0 -0.056005 1.039569 1.480768 11 6 0 1.451371 -0.701655 -0.254215 12 1 0 1.283021 -1.252637 -1.171584 13 6 0 1.461543 0.680051 -0.253849 14 1 0 1.993670 1.231891 0.510946 15 1 0 1.302711 1.233596 -1.171509 16 1 0 1.973696 -1.262057 0.510920 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992810 3.8660580 2.4557420 ********************************************************************** 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 -0.95266 -0.92621 -0.80595 -0.75184 Alpha occ. eigenvalues -- -0.65650 -0.61927 -0.58826 -0.53048 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46230 -0.46105 -0.44021 -0.42925 Alpha occ. eigenvalues -- -0.32757 -0.32531 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09825 0.18493 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22491 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95266 -0.92621 -0.80595 -0.75184 1 1 C 1S 0.42070 -0.30501 -0.28697 -0.26946 0.18343 2 1PX 0.08972 0.01493 -0.08148 0.14818 -0.01724 3 1PY 0.06777 -0.06884 0.20555 -0.20533 -0.12090 4 1PZ 0.05902 -0.01187 -0.06467 0.17741 0.00839 5 2 C 1S 0.34919 -0.09110 -0.47032 0.36880 0.04101 6 1PX -0.04069 0.11753 0.05569 0.05776 -0.16450 7 1PY 0.09883 -0.04082 0.01071 -0.08543 0.02437 8 1PZ -0.05784 0.03574 0.05753 0.12096 -0.05098 9 3 C 1S 0.42077 -0.30302 0.28873 -0.26987 -0.18302 10 1PX 0.08866 0.01674 0.08475 0.15155 0.01479 11 1PY -0.06922 0.06999 0.20371 0.20247 -0.12138 12 1PZ 0.05901 -0.01140 0.06475 0.17740 -0.00904 13 4 H 1S 0.13872 -0.12317 0.13557 -0.18320 -0.11887 14 5 C 1S 0.34958 -0.08760 0.47082 0.36848 -0.04169 15 1PX -0.04224 0.11813 -0.05633 0.05925 0.16505 16 1PY -0.09807 0.03884 0.01158 0.08444 0.02182 17 1PZ -0.05788 0.03522 -0.05765 0.12116 0.05041 18 6 H 1S 0.12156 -0.01546 0.22688 0.21644 0.00729 19 7 H 1S 0.13869 -0.12407 -0.13480 -0.18299 0.11937 20 8 H 1S 0.12137 -0.01709 -0.22674 0.21657 -0.00751 21 9 H 1S 0.16147 -0.00841 -0.17523 0.23633 -0.03434 22 10 H 1S 0.16162 -0.00716 0.17521 0.23626 0.03353 23 11 C 1S 0.27690 0.50576 -0.12126 -0.12847 -0.40896 24 1PX -0.04542 0.04594 0.03316 -0.05793 -0.03462 25 1PY 0.06328 0.14397 0.08431 -0.08242 0.27878 26 1PZ 0.01257 -0.00507 -0.01083 0.06213 0.00313 27 12 H 1S 0.11886 0.19633 -0.08284 -0.05967 -0.27195 28 13 C 1S 0.27719 0.50660 0.11746 -0.12755 0.40902 29 1PX -0.04644 0.04373 -0.03247 -0.05678 0.03923 30 1PY -0.06242 -0.14406 0.08603 0.08388 0.27807 31 1PZ 0.01257 -0.00511 0.01103 0.06229 -0.00322 32 14 H 1S 0.11328 0.21097 0.07854 -0.01873 0.28967 33 15 H 1S 0.11898 0.19692 0.08131 -0.05919 0.27194 34 16 H 1S 0.11316 0.21038 -0.08015 -0.01929 -0.28974 6 7 8 9 10 O O O O O Eigenvalues -- -0.65650 -0.61927 -0.58826 -0.53048 -0.51235 1 1 C 1S -0.28056 0.00152 0.02488 -0.01974 -0.02015 2 1PX 0.07185 -0.13266 -0.20717 -0.18413 -0.14162 3 1PY 0.16587 -0.29616 0.03989 0.28759 -0.05425 4 1PZ 0.11728 -0.23181 -0.13229 -0.16013 -0.07212 5 2 C 1S 0.23987 0.05997 -0.00909 -0.00425 0.02846 6 1PX 0.14903 -0.01826 0.08240 0.24046 0.00981 7 1PY -0.12065 -0.34596 -0.09950 -0.04995 -0.05232 8 1PZ 0.25280 -0.15562 0.15880 0.30697 0.14695 9 3 C 1S 0.28064 0.00124 0.02526 -0.02002 -0.01938 10 1PX -0.06905 -0.12762 -0.20806 -0.18888 -0.13892 11 1PY 0.16734 0.29827 -0.03615 -0.28454 0.05652 12 1PZ -0.11758 -0.23150 -0.13248 -0.16009 -0.06953 13 4 H 1S 0.25976 0.24374 0.13853 0.04709 0.10145 14 5 C 1S -0.23978 0.06028 -0.00941 -0.00421 0.02914 15 1PX -0.15071 -0.01252 0.08391 0.24117 0.00947 16 1PY -0.11765 0.34652 0.09790 0.04624 0.04576 17 1PZ -0.25324 -0.15512 0.15880 0.30682 0.14878 18 6 H 1S -0.18726 0.26330 0.05759 0.03540 0.03165 19 7 H 1S -0.25948 0.24404 0.13811 0.04740 0.10307 20 8 H 1S 0.18761 0.26301 0.05783 0.03511 0.03611 21 9 H 1S 0.24379 -0.14819 0.10471 0.23701 0.10397 22 10 H 1S -0.24401 -0.14794 0.10451 0.23675 0.10662 23 11 C 1S -0.14377 0.01063 -0.00309 -0.02076 0.02195 24 1PX -0.03106 0.00490 0.19971 -0.11130 -0.11132 25 1PY 0.09400 -0.09595 -0.04624 -0.18984 0.56226 26 1PZ 0.04926 -0.13629 0.42622 -0.22229 -0.03024 27 12 H 1S -0.12451 0.11933 -0.24212 0.19886 -0.16985 28 13 C 1S 0.14385 0.01001 -0.00302 -0.02072 0.02219 29 1PX 0.03258 0.00622 0.20051 -0.10827 -0.11985 30 1PY 0.09334 0.09558 0.04311 0.19161 -0.56048 31 1PZ -0.05017 -0.13620 0.42621 -0.22188 -0.02965 32 14 H 1S 0.07745 -0.02136 0.28221 -0.07450 -0.25492 33 15 H 1S 0.12499 0.11892 -0.24205 0.19863 -0.17030 34 16 H 1S -0.07784 -0.02098 0.28212 -0.07468 -0.25545 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46230 -0.46105 -0.44021 -0.42925 1 1 C 1S 0.06352 -0.02164 0.06599 0.04703 0.02028 2 1PX 0.14163 0.28120 -0.25705 -0.03949 -0.14703 3 1PY 0.00223 0.18221 -0.02711 0.38731 0.00624 4 1PZ 0.20136 -0.27968 -0.20128 0.19827 -0.13748 5 2 C 1S 0.05093 0.00591 -0.05277 0.00574 -0.01048 6 1PX -0.08400 0.31433 0.10768 -0.07657 0.10622 7 1PY 0.48507 -0.04834 0.01167 -0.32909 0.05622 8 1PZ 0.11882 -0.21996 0.29929 -0.03721 0.23674 9 3 C 1S -0.06375 -0.02450 -0.06515 0.04697 -0.02025 10 1PX -0.14397 0.28785 0.24517 -0.04571 0.14721 11 1PY 0.00597 -0.18800 -0.02358 -0.38665 0.00453 12 1PZ -0.20151 -0.27222 0.21204 0.19890 0.13750 13 4 H 1S 0.12773 -0.05985 -0.27129 -0.22273 -0.16168 14 5 C 1S -0.05058 0.00811 0.05252 0.00574 0.01048 15 1PX 0.09130 0.31143 -0.11990 -0.07211 -0.10547 16 1PY 0.48418 0.04457 0.01154 0.33067 0.05761 17 1PZ -0.11627 -0.23235 -0.29019 -0.03723 -0.23684 18 6 H 1S 0.34743 0.08641 0.05204 0.26978 0.06235 19 7 H 1S -0.12635 -0.04931 0.27380 -0.22213 0.16199 20 8 H 1S -0.34720 0.08374 -0.05570 0.26948 -0.06275 21 9 H 1S 0.18734 -0.08694 0.20244 -0.15828 0.18449 22 10 H 1S -0.18593 -0.09565 -0.19856 -0.15861 -0.18452 23 11 C 1S 0.02257 -0.01011 -0.00088 0.00370 -0.00033 24 1PX -0.00018 -0.30026 0.12490 0.16924 -0.15834 25 1PY 0.00012 0.03656 0.00022 0.10736 0.00225 26 1PZ 0.04509 0.19453 0.26615 -0.04931 -0.37577 27 12 H 1S -0.02549 -0.09539 -0.19802 -0.03129 0.27939 28 13 C 1S -0.02223 -0.01002 0.00129 0.00346 0.00032 29 1PX -0.00081 -0.30614 -0.11319 0.16793 0.15854 30 1PY -0.00723 -0.03206 0.00336 -0.10989 -0.00034 31 1PZ -0.04570 0.18422 -0.27333 -0.04938 0.37596 32 14 H 1S -0.03658 -0.02933 -0.20485 -0.00874 0.28248 33 15 H 1S 0.02331 -0.08799 0.20141 -0.03128 -0.27958 34 16 H 1S 0.03335 -0.02083 0.20587 -0.00894 -0.28233 16 17 18 19 20 O O V V V Eigenvalues -- -0.32757 -0.32531 0.01732 0.03067 0.09825 1 1 C 1S -0.00008 -0.00635 0.00412 0.01682 -0.05366 2 1PX 0.23605 0.32256 -0.22556 -0.34646 0.30364 3 1PY 0.03495 0.01606 -0.04538 -0.00699 0.00030 4 1PZ -0.27909 -0.27333 0.20583 0.29495 -0.29826 5 2 C 1S 0.06095 0.03924 0.08126 -0.01719 -0.04893 6 1PX 0.47105 -0.00498 0.48097 0.03638 -0.34800 7 1PY 0.15940 0.02437 0.14119 -0.00484 -0.09535 8 1PZ -0.25990 0.06509 -0.28356 -0.02522 0.17953 9 3 C 1S -0.00108 -0.00636 0.00437 -0.01676 0.05376 10 1PX -0.17571 0.35839 -0.23235 0.34080 -0.30374 11 1PY 0.03490 -0.02783 0.04945 -0.01154 0.00542 12 1PZ 0.22725 -0.31755 0.21223 -0.28992 0.29867 13 4 H 1S -0.05287 0.01121 0.03342 0.01142 -0.00094 14 5 C 1S -0.05363 0.04940 0.08122 0.01921 0.04952 15 1PX -0.46152 0.07501 0.47855 -0.02431 0.34791 16 1PY 0.15980 -0.05245 -0.14839 -0.00801 -0.10126 17 1PZ 0.26672 0.01949 -0.28354 0.01790 -0.18019 18 6 H 1S 0.04041 -0.01208 -0.00717 0.00193 0.02132 19 7 H 1S 0.05423 0.00202 0.03369 -0.01054 0.00108 20 8 H 1S -0.04200 -0.00524 -0.00693 -0.00180 -0.02137 21 9 H 1S 0.01517 0.09596 -0.01111 -0.07277 0.01735 22 10 H 1S 0.00189 0.09730 -0.01298 0.07268 -0.01735 23 11 C 1S -0.03196 -0.07239 -0.04614 0.06925 0.05816 24 1PX -0.17589 0.49548 0.22101 -0.48522 -0.34845 25 1PY 0.03267 0.09386 0.04132 -0.06596 -0.05352 26 1PZ 0.09252 -0.19444 -0.09345 0.19581 0.14618 27 12 H 1S -0.07729 -0.01698 -0.04225 -0.03171 -0.00202 28 13 C 1S 0.01896 -0.07723 -0.04452 -0.07088 -0.05874 29 1PX 0.25817 0.45571 0.20708 0.48909 0.34861 30 1PY 0.01199 -0.10500 -0.04280 -0.07455 -0.05908 31 1PZ -0.12431 -0.17562 -0.08814 -0.19799 -0.14668 32 14 H 1S 0.05126 -0.01457 -0.04920 0.04257 -0.00091 33 15 H 1S 0.07337 -0.02986 -0.04317 0.03082 0.00188 34 16 H 1S -0.05278 -0.00556 -0.04791 -0.04349 0.00072 21 22 23 24 25 V V V V V Eigenvalues -- 0.18493 0.19366 0.20970 0.21010 0.21629 1 1 C 1S 0.14381 0.07144 -0.00611 0.02413 -0.24037 2 1PX -0.05178 0.29583 -0.00681 0.00107 -0.07009 3 1PY 0.56960 -0.06564 -0.03693 -0.01751 0.15173 4 1PZ -0.04684 0.29515 0.00638 0.00465 -0.06910 5 2 C 1S 0.03928 -0.14373 -0.02909 -0.01895 0.14472 6 1PX -0.12783 0.21937 0.00113 0.00890 -0.10533 7 1PY 0.22645 -0.09132 0.00166 -0.04004 0.40433 8 1PZ -0.02637 0.31160 -0.00540 -0.01832 0.08105 9 3 C 1S -0.14335 0.07277 0.00630 0.02418 -0.24362 10 1PX 0.06242 0.29736 0.00640 0.00133 -0.07469 11 1PY 0.56895 0.05880 -0.03699 0.01704 -0.14963 12 1PZ 0.04794 0.29522 -0.00631 0.00457 -0.07058 13 4 H 1S -0.11027 0.31077 0.01449 -0.02073 0.16608 14 5 C 1S -0.03972 -0.14408 0.02930 -0.01854 0.14638 15 1PX 0.13229 0.22093 -0.00100 0.00957 -0.11370 16 1PY 0.22505 0.08689 0.00223 0.04005 -0.40351 17 1PZ 0.02757 0.31244 0.00560 -0.01834 0.07870 18 6 H 1S -0.24699 0.04616 -0.02695 -0.02852 0.29772 19 7 H 1S 0.11105 0.31069 -0.01449 -0.02087 0.16586 20 8 H 1S 0.24674 0.04503 0.02624 -0.02800 0.29842 21 9 H 1S -0.07544 -0.20569 0.01949 0.03875 -0.28658 22 10 H 1S 0.07493 -0.20640 -0.01955 0.03869 -0.28567 23 11 C 1S 0.01089 0.00307 0.20556 -0.02355 0.01643 24 1PX -0.00009 -0.01136 -0.06223 -0.17201 -0.00080 25 1PY 0.02350 -0.00184 0.62761 0.02665 -0.01550 26 1PZ 0.00055 -0.00457 0.02863 -0.39866 -0.04764 27 12 H 1S 0.00329 -0.00754 0.16874 -0.36431 -0.06316 28 13 C 1S -0.01079 0.00310 -0.20463 -0.02630 0.01598 29 1PX 0.00044 -0.01148 0.07404 -0.17209 -0.00024 30 1PY 0.02354 0.00187 0.62729 -0.01596 0.01689 31 1PZ -0.00045 -0.00452 -0.02338 -0.39999 -0.04794 32 14 H 1S -0.00916 0.00539 -0.16844 0.41183 0.02793 33 15 H 1S -0.00328 -0.00741 -0.16468 -0.36713 -0.06368 34 16 H 1S 0.00898 0.00538 0.16259 0.41296 0.02819 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22491 0.22901 0.23495 0.23825 1 1 C 1S 0.35299 -0.34065 -0.00757 -0.07395 -0.15291 2 1PX 0.24898 0.13129 -0.05782 0.04258 -0.08058 3 1PY -0.03382 -0.05607 0.03280 0.00405 -0.28241 4 1PZ 0.17464 0.15596 -0.08011 0.07035 -0.10104 5 2 C 1S -0.21392 0.16605 0.39939 -0.00914 -0.18698 6 1PX 0.23214 0.02006 0.04491 0.01059 -0.04891 7 1PY -0.04254 0.11615 -0.14208 0.01582 0.37010 8 1PZ 0.34136 0.15059 0.14468 -0.01144 0.00655 9 3 C 1S -0.35153 0.33973 -0.00478 0.07397 0.14951 10 1PX -0.24823 -0.13191 -0.05886 -0.04223 0.07668 11 1PY -0.02876 -0.05437 -0.03342 0.00485 -0.28631 12 1PZ -0.17320 -0.15540 -0.08102 -0.07014 0.10242 13 4 H 1S 0.04844 -0.39914 -0.05297 -0.11401 0.11268 14 5 C 1S 0.21281 -0.16755 0.39989 0.00787 0.18632 15 1PX -0.23172 -0.01856 0.04696 -0.01075 0.05310 16 1PY -0.03501 0.11574 0.14343 0.01576 0.36936 17 1PZ -0.34154 -0.15188 0.14480 0.01104 -0.00899 18 6 H 1S -0.14972 -0.00074 -0.38555 -0.00005 -0.43414 19 7 H 1S -0.04823 0.40043 -0.05086 0.11420 -0.10817 20 8 H 1S 0.14713 0.00239 -0.38352 0.00115 0.43447 21 9 H 1S -0.20053 -0.31336 -0.32136 -0.00242 0.02607 22 10 H 1S 0.20229 0.31506 -0.32079 0.00353 -0.02343 23 11 C 1S -0.00725 0.08876 0.09885 -0.47018 -0.02680 24 1PX -0.01922 0.03857 0.02178 -0.13183 0.00473 25 1PY -0.00752 0.02360 -0.06856 -0.03068 -0.03985 26 1PZ 0.00296 0.01470 -0.01946 -0.06267 0.02931 27 12 H 1S 0.00465 -0.03566 -0.10346 0.25216 0.01914 28 13 C 1S 0.00720 -0.08913 0.09949 0.47155 0.02574 29 1PX 0.01922 -0.03839 0.02317 0.13193 -0.00544 30 1PY -0.00789 0.02395 0.06723 -0.03171 -0.04056 31 1PZ -0.00251 -0.01440 -0.01972 0.06193 -0.02909 32 14 H 1S -0.00333 0.07175 -0.07816 -0.40816 0.02410 33 15 H 1S -0.00420 0.03619 -0.10354 -0.25397 -0.01800 34 16 H 1S 0.00301 -0.07155 -0.07818 0.40715 -0.02324 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24461 0.24928 1 1 C 1S -0.29737 -0.01217 0.01753 -0.06263 2 1PX 0.07020 -0.01168 -0.03755 0.19857 3 1PY 0.24439 -0.02399 -0.01353 0.05035 4 1PZ 0.12849 -0.01483 -0.02723 0.26150 5 2 C 1S 0.09331 0.00442 0.10081 -0.31239 6 1PX -0.12771 -0.00299 0.04630 -0.02446 7 1PY -0.14408 0.02477 0.00973 -0.08952 8 1PZ -0.22929 0.01215 0.05598 -0.17385 9 3 C 1S -0.29905 0.01319 0.01732 0.06278 10 1PX 0.06598 0.00875 -0.03939 -0.19735 11 1PY -0.24249 -0.02329 0.01616 0.05387 12 1PZ 0.12804 0.01291 -0.02994 -0.26118 13 4 H 1S 0.39630 0.00915 -0.05258 -0.28371 14 5 C 1S 0.09143 0.00228 0.10254 0.31096 15 1PX -0.12542 0.00632 0.04584 0.02236 16 1PY 0.14242 0.02387 -0.01262 -0.08980 17 1PZ -0.22818 -0.00855 0.05747 0.17327 18 6 H 1S -0.19684 -0.02638 -0.06116 -0.10378 19 7 H 1S 0.39660 -0.01240 -0.04967 0.28384 20 8 H 1S -0.20145 0.02239 -0.06231 0.10456 21 9 H 1S 0.17244 -0.02002 -0.12667 0.38514 22 10 H 1S 0.17160 0.01163 -0.12958 -0.38356 23 11 C 1S -0.04493 0.09581 -0.36329 0.06560 24 1PX -0.00350 -0.16567 -0.04490 -0.01034 25 1PY 0.03324 0.01552 0.27340 -0.01674 26 1PZ 0.00726 -0.44985 0.06192 0.00114 27 12 H 1S 0.04542 -0.41433 0.38847 -0.05744 28 13 C 1S -0.04481 -0.11918 -0.35482 -0.06393 29 1PX -0.00397 0.16191 -0.05951 0.01033 30 1PY -0.03286 -0.00488 -0.27215 -0.01560 31 1PZ 0.00759 0.45209 0.03298 -0.00136 32 14 H 1S 0.04043 -0.25976 0.33916 0.05521 33 15 H 1S 0.04537 0.43780 0.35968 0.05572 34 16 H 1S 0.04088 0.28220 0.32337 -0.05683 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10055 2 1PX -0.05300 1.00991 3 1PY -0.02852 0.02674 0.99258 4 1PZ -0.03467 0.00553 0.02302 1.05056 5 2 C 1S 0.29863 0.36189 -0.24198 0.25201 1.12397 6 1PX -0.33181 0.20232 0.30444 -0.62664 0.03094 7 1PY 0.25891 0.34216 -0.07186 0.13275 -0.03075 8 1PZ -0.27041 -0.51522 0.18507 0.07692 0.03545 9 3 C 1S 0.28486 -0.01256 0.48767 0.03101 -0.00277 10 1PX -0.02067 0.36968 -0.02213 -0.24245 0.00716 11 1PY -0.48738 0.00514 -0.64801 -0.01465 0.00743 12 1PZ 0.03078 -0.24225 0.01841 0.31132 -0.01580 13 4 H 1S -0.01954 0.00752 -0.02001 -0.01002 0.03982 14 5 C 1S -0.00277 0.00702 -0.00753 -0.01579 -0.03376 15 1PX 0.00252 0.00226 0.02579 0.02078 -0.04099 16 1PY 0.01310 -0.01863 0.01546 0.00095 0.02975 17 1PZ -0.00889 0.01472 0.00056 -0.01481 0.01839 18 6 H 1S 0.04892 -0.00246 0.06707 0.00967 0.01344 19 7 H 1S 0.56720 -0.42858 -0.37636 -0.56428 -0.01269 20 8 H 1S -0.01343 -0.01595 0.00266 -0.00273 0.55291 21 9 H 1S 0.00167 -0.02985 0.00633 0.00065 0.55219 22 10 H 1S -0.01652 0.03867 -0.01741 -0.03438 0.00453 23 11 C 1S -0.00181 -0.02102 -0.00411 0.02364 0.01352 24 1PX 0.00220 -0.00748 0.00064 0.01300 -0.13423 25 1PY 0.00067 0.02397 0.00579 -0.02103 -0.01826 26 1PZ 0.00571 -0.00278 -0.00782 0.00324 0.04781 27 12 H 1S 0.00072 -0.02816 -0.00405 0.02070 0.00667 28 13 C 1S -0.00625 -0.03940 -0.00548 0.02949 -0.00427 29 1PX 0.01329 0.21563 0.02132 -0.17188 0.03240 30 1PY -0.00023 -0.03097 -0.00569 0.02589 -0.00118 31 1PZ -0.00548 -0.08613 -0.01036 0.06718 -0.01395 32 14 H 1S 0.00204 0.00868 0.00204 -0.00720 0.00896 33 15 H 1S 0.00161 0.00247 -0.00101 -0.00104 0.00880 34 16 H 1S 0.00797 -0.03162 -0.00765 0.03341 -0.00043 6 7 8 9 10 6 1PX 0.98546 7 1PY 0.00380 1.08810 8 1PZ 0.02469 0.04772 1.07123 9 3 C 1S 0.00232 -0.01313 -0.00891 1.10060 10 1PX 0.00214 0.01889 0.01478 -0.05256 1.00918 11 1PY -0.02555 0.01558 -0.00081 0.02945 -0.02708 12 1PZ 0.02081 -0.00129 -0.01492 -0.03458 0.00492 13 4 H 1S -0.05887 0.02714 -0.02000 0.56724 -0.42218 14 5 C 1S -0.04175 -0.02918 0.01856 0.29847 0.36625 15 1PX -0.22927 -0.07024 0.12756 -0.33620 0.19081 16 1PY 0.07435 0.02697 -0.04560 -0.25316 -0.34611 17 1PZ 0.12824 0.04357 -0.11506 -0.27044 -0.51806 18 6 H 1S 0.01334 0.00987 -0.00219 -0.01343 -0.01611 19 7 H 1S 0.01414 -0.00714 0.02011 -0.01955 0.00782 20 8 H 1S 0.06664 -0.80718 -0.10596 0.04893 -0.00371 21 9 H 1S 0.24956 0.30443 0.70762 -0.01654 0.03894 22 10 H 1S 0.00104 0.01642 0.00240 0.00168 -0.03001 23 11 C 1S 0.10889 0.04725 -0.06644 -0.00624 -0.03923 24 1PX -0.40138 -0.14603 0.22219 0.01331 0.21674 25 1PY -0.08263 -0.01556 0.04810 0.00002 0.02761 26 1PZ 0.17399 0.05655 -0.09422 -0.00548 -0.08635 27 12 H 1S 0.01393 0.00261 -0.01081 0.00161 0.00247 28 13 C 1S 0.00868 -0.00413 -0.01256 -0.00181 -0.02102 29 1PX 0.00902 0.00745 0.01797 0.00222 -0.00791 30 1PY 0.02248 0.00993 -0.01467 -0.00069 -0.02379 31 1PZ -0.00308 -0.00280 -0.00976 0.00572 -0.00270 32 14 H 1S 0.03458 0.01393 -0.02082 0.00805 -0.03164 33 15 H 1S 0.03354 0.01316 -0.01844 0.00071 -0.02828 34 16 H 1S 0.02491 0.00021 -0.01253 0.00203 0.00861 11 12 13 14 15 11 1PY 0.99357 12 1PZ -0.02306 1.05083 13 4 H 1S 0.38373 -0.56411 0.86248 14 5 C 1S 0.23561 0.25163 -0.01270 1.12398 15 1PX -0.30872 -0.62876 0.01425 0.03144 0.98495 16 1PY -0.06089 -0.12246 0.00689 0.03020 -0.00206 17 1PZ -0.17643 0.07654 0.02012 0.03545 0.02407 18 6 H 1S -0.00238 -0.00263 -0.01991 0.55284 0.07938 19 7 H 1S 0.01990 -0.00999 -0.01509 0.03979 -0.05935 20 8 H 1S -0.06704 0.00975 -0.01275 0.01342 0.01309 21 9 H 1S 0.01677 -0.03438 0.00759 0.00452 0.00069 22 10 H 1S -0.00581 0.00072 0.07756 0.55212 0.24372 23 11 C 1S 0.00611 0.02943 0.00346 -0.00426 0.00870 24 1PX -0.02514 -0.17314 -0.00331 0.03250 0.00830 25 1PY -0.00584 -0.02330 -0.00004 0.00067 -0.02248 26 1PZ 0.01184 0.06752 0.00161 -0.01400 -0.00296 27 12 H 1S 0.00096 -0.00102 0.00308 0.00882 0.03323 28 13 C 1S 0.00448 0.02371 0.00422 0.01389 0.10899 29 1PX -0.00034 0.01344 -0.02528 -0.13473 -0.39796 30 1PY 0.00619 0.02087 0.00161 0.02055 0.08880 31 1PZ 0.00787 0.00328 0.00860 0.04820 0.17342 32 14 H 1S 0.00825 0.03365 0.00015 -0.00043 0.02496 33 15 H 1S 0.00453 0.02084 0.00670 0.00664 0.01382 34 16 H 1S -0.00219 -0.00717 0.00246 0.00896 0.03419 16 17 18 19 20 16 1PY 1.08818 17 1PZ -0.04813 1.07104 18 6 H 1S 0.80618 -0.10522 0.86536 19 7 H 1S -0.02616 -0.02002 -0.01274 0.86251 20 8 H 1S -0.01005 -0.00215 0.00220 -0.01991 0.86531 21 9 H 1S -0.01640 0.00243 0.00061 0.07761 -0.00633 22 10 H 1S -0.30875 0.70784 -0.00636 0.00760 0.00058 23 11 C 1S 0.00402 -0.01252 0.00905 0.00419 -0.00496 24 1PX -0.00728 0.01833 0.00566 -0.02533 0.00255 25 1PY 0.01044 0.01440 0.01367 -0.00123 -0.00109 26 1PZ 0.00281 -0.00981 -0.00218 0.00860 -0.00024 27 12 H 1S -0.01366 -0.01836 -0.00233 0.00669 0.00622 28 13 C 1S -0.04928 -0.06688 -0.00499 0.00347 0.00900 29 1PX 0.15215 0.22157 0.00251 -0.00328 0.00526 30 1PY -0.01916 -0.05164 0.00106 0.00009 -0.01364 31 1PZ -0.05939 -0.09417 -0.00024 0.00161 -0.00212 32 14 H 1S -0.00061 -0.01253 0.00680 0.00248 -0.00197 33 15 H 1S -0.00282 -0.01076 0.00616 0.00308 -0.00232 34 16 H 1S -0.01442 -0.02075 -0.00196 0.00015 0.00683 21 22 23 24 25 21 9 H 1S 0.85077 22 10 H 1S 0.04886 0.85082 23 11 C 1S 0.00531 -0.00851 1.11904 24 1PX -0.02227 0.05401 0.01073 1.02278 25 1PY 0.00151 0.00692 -0.05846 -0.00961 1.02291 26 1PZ 0.01238 -0.01927 -0.00611 0.03904 0.00782 27 12 H 1S 0.00102 0.00252 0.55451 -0.14763 -0.39537 28 13 C 1S -0.00851 0.00529 0.30558 -0.07054 0.49481 29 1PX 0.05363 -0.02217 -0.07735 0.66182 0.04195 30 1PY -0.00774 -0.00121 -0.49384 -0.06161 -0.64633 31 1PZ -0.01918 0.01227 0.03003 -0.22484 -0.01854 32 14 H 1S 0.00584 0.00601 -0.00970 0.01901 -0.01512 33 15 H 1S 0.00254 0.00110 -0.00744 0.01682 -0.01213 34 16 H 1S 0.00617 0.00585 0.55480 0.38021 -0.40170 26 27 28 29 30 26 1PZ 1.11574 27 12 H 1S -0.69504 0.85613 28 13 C 1S 0.03048 -0.00745 1.11898 29 1PX -0.22448 0.01685 0.01151 1.02292 30 1PY 0.02160 0.01193 0.05830 0.00969 1.02261 31 1PZ 0.19345 0.00269 -0.00604 0.03898 -0.00848 32 14 H 1S -0.01900 0.07692 0.55467 0.38708 0.39551 33 15 H 1S 0.00261 -0.02616 0.55440 -0.14093 0.39767 34 16 H 1S 0.59538 -0.01059 -0.00972 0.01900 0.01491 31 32 33 34 31 1PZ 1.11569 32 14 H 1S 0.59517 0.86254 33 15 H 1S -0.69520 -0.01060 0.85616 34 16 H 1S -0.01891 -0.02605 0.07693 0.86255 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10055 2 1PX 0.00000 1.00991 3 1PY 0.00000 0.00000 0.99258 4 1PZ 0.00000 0.00000 0.00000 1.05056 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12397 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.98546 7 1PY 0.00000 1.08810 8 1PZ 0.00000 0.00000 1.07123 9 3 C 1S 0.00000 0.00000 0.00000 1.10060 10 1PX 0.00000 0.00000 0.00000 0.00000 1.00918 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.99357 12 1PZ 0.00000 1.05083 13 4 H 1S 0.00000 0.00000 0.86248 14 5 C 1S 0.00000 0.00000 0.00000 1.12398 15 1PX 0.00000 0.00000 0.00000 0.00000 0.98495 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PY 1.08818 17 1PZ 0.00000 1.07104 18 6 H 1S 0.00000 0.00000 0.86536 19 7 H 1S 0.00000 0.00000 0.00000 0.86251 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86531 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85077 22 10 H 1S 0.00000 0.85082 23 11 C 1S 0.00000 0.00000 1.11904 24 1PX 0.00000 0.00000 0.00000 1.02278 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02291 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11574 27 12 H 1S 0.00000 0.85613 28 13 C 1S 0.00000 0.00000 1.11898 29 1PX 0.00000 0.00000 0.00000 1.02292 30 1PY 0.00000 0.00000 0.00000 0.00000 1.02261 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PZ 1.11569 32 14 H 1S 0.00000 0.86254 33 15 H 1S 0.00000 0.00000 0.85616 34 16 H 1S 0.00000 0.00000 0.00000 0.86255 Gross orbital populations: 1 1 1 C 1S 1.10055 2 1PX 1.00991 3 1PY 0.99258 4 1PZ 1.05056 5 2 C 1S 1.12397 6 1PX 0.98546 7 1PY 1.08810 8 1PZ 1.07123 9 3 C 1S 1.10060 10 1PX 1.00918 11 1PY 0.99357 12 1PZ 1.05083 13 4 H 1S 0.86248 14 5 C 1S 1.12398 15 1PX 0.98495 16 1PY 1.08818 17 1PZ 1.07104 18 6 H 1S 0.86536 19 7 H 1S 0.86251 20 8 H 1S 0.86531 21 9 H 1S 0.85077 22 10 H 1S 0.85082 23 11 C 1S 1.11904 24 1PX 1.02278 25 1PY 1.02291 26 1PZ 1.11574 27 12 H 1S 0.85613 28 13 C 1S 1.11898 29 1PX 1.02292 30 1PY 1.02261 31 1PZ 1.11569 32 14 H 1S 0.86254 33 15 H 1S 0.85616 34 16 H 1S 0.86255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153604 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268758 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.154183 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862477 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268158 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865364 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862512 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865307 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850771 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850818 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280467 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856135 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.280200 0.000000 0.000000 0.000000 14 H 0.000000 0.862541 0.000000 0.000000 15 H 0.000000 0.000000 0.856156 0.000000 16 H 0.000000 0.000000 0.000000 0.862550 Mulliken charges: 1 1 C -0.153604 2 C -0.268758 3 C -0.154183 4 H 0.137523 5 C -0.268158 6 H 0.134636 7 H 0.137488 8 H 0.134693 9 H 0.149229 10 H 0.149182 11 C -0.280467 12 H 0.143865 13 C -0.280200 14 H 0.137459 15 H 0.143844 16 H 0.137450 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016116 2 C 0.015164 3 C -0.016660 5 C 0.015660 11 C 0.000848 13 C 0.001104 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= -0.0021 Z= 0.1479 Tot= 0.5518 N-N= 1.440474158120D+02 E-N=-2.461448413372D+02 KE=-2.102703896311D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057662 -1.075208 2 O -0.952663 -0.971428 3 O -0.926212 -0.941254 4 O -0.805955 -0.818321 5 O -0.751844 -0.777569 6 O -0.656496 -0.680207 7 O -0.619265 -0.613092 8 O -0.588255 -0.586486 9 O -0.530476 -0.499594 10 O -0.512346 -0.489809 11 O -0.501747 -0.505139 12 O -0.462299 -0.453845 13 O -0.461053 -0.480580 14 O -0.440206 -0.447694 15 O -0.429254 -0.457715 16 O -0.327568 -0.360830 17 O -0.325315 -0.354750 18 V 0.017322 -0.260072 19 V 0.030668 -0.254562 20 V 0.098252 -0.218332 21 V 0.184932 -0.168046 22 V 0.193662 -0.188145 23 V 0.209703 -0.151710 24 V 0.210098 -0.237061 25 V 0.216293 -0.211581 26 V 0.218227 -0.178884 27 V 0.224912 -0.243705 28 V 0.229007 -0.244546 29 V 0.234953 -0.245862 30 V 0.238249 -0.189038 31 V 0.239726 -0.207083 32 V 0.244456 -0.201770 33 V 0.244614 -0.228585 34 V 0.249276 -0.209633 Total kinetic energy from orbitals=-2.102703896311D+01 1|1| IMPERIAL COLLEGE-CHWS-280|FTS|RPM6|ZDO|C6H10|PS4615|06-Feb-2018|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=u ltrafine pop=full gfprint||Title Card Required||0,1|C,1.292480701,0.64 47609677,-0.3005228327|C,0.4556764985,1.391496755,0.5029075675|C,1.225 1387176,-0.7648314734,-0.298101663|H,1.7772951699,-1.310450594,-1.0627 809767|C,0.320644414,-1.4255766888,0.5077090438|H,0.1550870685,-2.4895 89407,0.4023631306|H,1.8940725087,1.1325446405,-1.0670405996|H,0.39093 09945,2.4658305612,0.3931192774|H,0.1333020868,1.0380220045,1.47733226 17|H,0.0347750952,-1.0397163918,1.4813496184|C,-1.4221501329,0.7576857 559,-0.2393844198|H,-1.2424749381,1.3006671561,-1.1593721499|C,-1.4866 662178,-0.6225482655,-0.2368738105|H,-2.0315459474,-1.1522288108,0.534 5817507|H,-1.359955821,-1.182863216,-1.1554218387|H,-1.9134761975,1.33 90000062,0.5306656409||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128604 |RMSD=5.581e-009|RMSF=2.563e-005|Dipole=-0.2082812,0.009126,0.0605079| PG=C01 [X(C6H10)]||@ ON THE SURVIVAL OF THE FITTEST - "STRONG REPRESENTATIVES FROM EACH PAST ERA THRIVE TODAY, SUCH AS PROGRAMMING IN THE THIRTY YEAR OLD LANGUAGE KNOWN AS FORTRAN, AND EVEN IN THE ANCIENT SCRIPT KNOWN AS DIRECT MACHINE CODE. SOME PEOPLE MIGHT LOOK ON SUCH RELICS AS LIVING FOSSILS; OTHERS WOULD POINT OUT THAT EVEN A VERY OLD SPECIES MIGHT STILL BE FILLING A PARTICULAR ECOLOGICAL NICHE." -- ALAN KAY, SCI.AM. SEPTEMBER 1984 Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 09:38:46 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_berny_pm6_2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.292480701,0.6447609677,-0.3005228327 C,0,0.4556764985,1.391496755,0.5029075675 C,0,1.2251387176,-0.7648314734,-0.298101663 H,0,1.7772951699,-1.310450594,-1.0627809767 C,0,0.320644414,-1.4255766888,0.5077090438 H,0,0.1550870685,-2.489589407,0.4023631306 H,0,1.8940725087,1.1325446405,-1.0670405996 H,0,0.3909309945,2.4658305612,0.3931192774 H,0,0.1333020868,1.0380220045,1.4773322617 H,0,0.0347750952,-1.0397163918,1.4813496184 C,0,-1.4221501329,0.7576857559,-0.2393844198 H,0,-1.2424749381,1.3006671561,-1.1593721499 C,0,-1.4866662178,-0.6225482655,-0.2368738105 H,0,-2.0315459474,-1.1522288108,0.5345817507 H,0,-1.359955821,-1.182863216,-1.1554218387 H,0,-1.9134761975,1.3390000062,0.5306656409 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3796 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4112 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0897 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0819 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0855 calculate D2E/DX2 analytically ! ! R6 R(2,11) 2.1164 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.0896 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.3799 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.082 calculate D2E/DX2 analytically ! ! R10 R(5,10) 1.0856 calculate D2E/DX2 analytically ! ! R11 R(5,13) 2.1132 calculate D2E/DX2 analytically ! ! R12 R(9,11) 2.3335 calculate D2E/DX2 analytically ! ! R13 R(10,13) 2.3326 calculate D2E/DX2 analytically ! ! R14 R(10,14) 2.2757 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.3817 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.0827 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.0829 calculate D2E/DX2 analytically ! ! R19 R(13,15) 1.0834 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.7105 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1472 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 118.3387 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 120.977 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.7782 calculate D2E/DX2 analytically ! ! A6 A(1,2,11) 99.8942 calculate D2E/DX2 analytically ! ! A7 A(8,2,9) 113.3707 calculate D2E/DX2 analytically ! ! A8 A(8,2,11) 102.0463 calculate D2E/DX2 analytically ! ! A9 A(1,3,4) 118.3449 calculate D2E/DX2 analytically ! ! A10 A(1,3,5) 120.7027 calculate D2E/DX2 analytically ! ! A11 A(4,3,5) 120.1461 calculate D2E/DX2 analytically ! ! A12 A(3,5,6) 120.9539 calculate D2E/DX2 analytically ! ! A13 A(3,5,10) 121.7457 calculate D2E/DX2 analytically ! ! A14 A(3,5,13) 99.9554 calculate D2E/DX2 analytically ! ! A15 A(6,5,10) 113.3634 calculate D2E/DX2 analytically ! ! A16 A(6,5,13) 102.0362 calculate D2E/DX2 analytically ! ! A17 A(5,10,14) 81.2805 calculate D2E/DX2 analytically ! ! A18 A(2,11,12) 90.0338 calculate D2E/DX2 analytically ! ! A19 A(2,11,13) 109.8737 calculate D2E/DX2 analytically ! ! A20 A(2,11,16) 89.5644 calculate D2E/DX2 analytically ! ! A21 A(9,11,12) 117.0016 calculate D2E/DX2 analytically ! ! A22 A(9,11,13) 98.6149 calculate D2E/DX2 analytically ! ! A23 A(9,11,16) 73.4263 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 120.6625 calculate D2E/DX2 analytically ! ! A25 A(12,11,16) 114.2148 calculate D2E/DX2 analytically ! ! A26 A(13,11,16) 120.9193 calculate D2E/DX2 analytically ! ! A27 A(5,13,11) 109.895 calculate D2E/DX2 analytically ! ! A28 A(5,13,14) 89.6246 calculate D2E/DX2 analytically ! ! A29 A(5,13,15) 90.1247 calculate D2E/DX2 analytically ! ! A30 A(10,13,11) 98.5997 calculate D2E/DX2 analytically ! ! A31 A(10,13,15) 117.1132 calculate D2E/DX2 analytically ! ! A32 A(11,13,14) 120.8907 calculate D2E/DX2 analytically ! ! A33 A(11,13,15) 120.6385 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 114.1981 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,8) -170.1948 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,9) 33.4361 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,11) -59.597 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.6307 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,9) -156.9998 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,11) 109.9671 calculate D2E/DX2 analytically ! ! D7 D(2,1,3,4) 169.7481 calculate D2E/DX2 analytically ! ! D8 D(2,1,3,5) 0.016 calculate D2E/DX2 analytically ! ! D9 D(7,1,3,4) -0.0008 calculate D2E/DX2 analytically ! ! D10 D(7,1,3,5) -169.7329 calculate D2E/DX2 analytically ! ! D11 D(1,2,11,12) -70.7999 calculate D2E/DX2 analytically ! ! D12 D(1,2,11,13) 52.0533 calculate D2E/DX2 analytically ! ! D13 D(1,2,11,16) 174.9849 calculate D2E/DX2 analytically ! ! D14 D(8,2,11,12) 54.0516 calculate D2E/DX2 analytically ! ! D15 D(8,2,11,13) 176.9048 calculate D2E/DX2 analytically ! ! D16 D(8,2,11,16) -60.1637 calculate D2E/DX2 analytically ! ! D17 D(1,3,5,6) 170.2907 calculate D2E/DX2 analytically ! ! D18 D(1,3,5,10) -33.524 calculate D2E/DX2 analytically ! ! D19 D(1,3,5,13) 59.6718 calculate D2E/DX2 analytically ! ! D20 D(4,3,5,6) 0.7431 calculate D2E/DX2 analytically ! ! D21 D(4,3,5,10) 156.9283 calculate D2E/DX2 analytically ! ! D22 D(4,3,5,13) -109.8759 calculate D2E/DX2 analytically ! ! D23 D(3,5,10,14) 122.8269 calculate D2E/DX2 analytically ! ! D24 D(6,5,10,14) -79.3336 calculate D2E/DX2 analytically ! ! D25 D(3,5,13,11) -52.108 calculate D2E/DX2 analytically ! ! D26 D(3,5,13,14) -175.0389 calculate D2E/DX2 analytically ! ! D27 D(3,5,13,15) 70.7633 calculate D2E/DX2 analytically ! ! D28 D(6,5,13,11) -176.9542 calculate D2E/DX2 analytically ! ! D29 D(6,5,13,14) 60.1149 calculate D2E/DX2 analytically ! ! D30 D(6,5,13,15) -54.0829 calculate D2E/DX2 analytically ! ! D31 D(5,10,13,14) 123.3269 calculate D2E/DX2 analytically ! ! D32 D(2,11,13,5) 0.0275 calculate D2E/DX2 analytically ! ! D33 D(2,11,13,10) 26.1957 calculate D2E/DX2 analytically ! ! D34 D(2,11,13,14) 102.0555 calculate D2E/DX2 analytically ! ! D35 D(2,11,13,15) -102.5079 calculate D2E/DX2 analytically ! ! D36 D(9,11,13,5) -26.1383 calculate D2E/DX2 analytically ! ! D37 D(9,11,13,10) 0.0299 calculate D2E/DX2 analytically ! ! D38 D(9,11,13,14) 75.8897 calculate D2E/DX2 analytically ! ! D39 D(9,11,13,15) -128.6737 calculate D2E/DX2 analytically ! ! D40 D(12,11,13,5) 102.4452 calculate D2E/DX2 analytically ! ! D41 D(12,11,13,10) 128.6135 calculate D2E/DX2 analytically ! ! D42 D(12,11,13,14) -155.5268 calculate D2E/DX2 analytically ! ! D43 D(12,11,13,15) -0.0902 calculate D2E/DX2 analytically ! ! D44 D(16,11,13,5) -101.9239 calculate D2E/DX2 analytically ! ! D45 D(16,11,13,10) -75.7556 calculate D2E/DX2 analytically ! ! D46 D(16,11,13,14) 0.1041 calculate D2E/DX2 analytically ! ! D47 D(16,11,13,15) 155.5407 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 1.292481 0.644761 -0.300523 2 6 0 0.455676 1.391497 0.502908 3 6 0 1.225139 -0.764831 -0.298102 4 1 0 1.777295 -1.310451 -1.062781 5 6 0 0.320644 -1.425577 0.507709 6 1 0 0.155087 -2.489589 0.402363 7 1 0 1.894073 1.132545 -1.067041 8 1 0 0.390931 2.465831 0.393119 9 1 0 0.133302 1.038022 1.477332 10 1 0 0.034775 -1.039716 1.481350 11 6 0 -1.422150 0.757686 -0.239384 12 1 0 -1.242475 1.300667 -1.159372 13 6 0 -1.486666 -0.622548 -0.236874 14 1 0 -2.031546 -1.152229 0.534582 15 1 0 -1.359956 -1.182863 -1.155422 16 1 0 -1.913476 1.339000 0.530666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379622 0.000000 3 C 1.411202 2.425580 0.000000 4 H 2.153819 3.390955 1.089638 0.000000 5 C 2.425696 2.820312 1.379864 2.145116 0.000000 6 H 3.407619 3.894007 2.147196 2.483662 1.081957 7 H 1.089677 2.144942 2.153782 2.445788 3.391091 8 H 2.147144 1.081868 3.407472 4.278078 3.893728 9 H 2.158499 1.085529 2.755822 3.830171 2.654164 10 H 2.755786 2.654299 2.158466 3.095525 1.085627 11 C 2.717666 2.116352 3.054447 3.897643 2.891732 12 H 2.755691 2.378054 3.331244 3.993279 3.557374 13 C 3.055124 2.894192 2.716225 3.436390 2.113204 14 H 3.869848 3.557783 3.383701 4.133264 2.368172 15 H 3.332639 3.560043 2.755442 3.141211 2.376832 16 H 3.383933 2.369897 3.868316 4.814608 3.554533 6 7 8 9 10 6 H 0.000000 7 H 4.278209 0.000000 8 H 4.961038 2.483778 0.000000 9 H 3.687828 3.095655 1.811223 0.000000 10 H 1.811303 3.830143 3.687811 2.080077 0.000000 11 C 3.666649 3.438440 2.570036 2.333482 2.883437 12 H 4.331079 3.142407 2.536898 2.985625 3.752622 13 C 2.567065 3.898580 3.668834 2.884492 2.332618 14 H 2.566589 4.816208 4.356462 3.220643 2.275678 15 H 2.535662 3.994700 4.333192 3.754137 2.986357 16 H 4.353563 4.134334 2.568844 2.275097 3.218350 11 12 13 14 15 11 C 0.000000 12 H 1.083277 0.000000 13 C 1.381743 2.146949 0.000000 14 H 2.148991 3.083636 1.082866 0.000000 15 H 2.146794 2.486311 1.083392 1.818814 0.000000 16 H 1.082730 1.818774 2.149175 2.494028 3.083678 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 -1.266111 -0.695701 -0.285254 2 6 0 -0.391717 -1.407757 0.509585 3 6 0 -1.254272 0.715451 -0.285039 4 1 0 -1.835912 1.237801 -1.044090 5 6 0 -0.367608 1.412452 0.509971 6 1 0 -0.245230 2.481998 0.401690 7 1 0 -1.856497 -1.207901 -1.044524 8 1 0 -0.285963 -2.478872 0.400194 9 1 0 -0.072726 -1.040440 1.479996 10 1 0 -0.056005 1.039569 1.480768 11 6 0 1.451371 -0.701655 -0.254215 12 1 0 1.283021 -1.252637 -1.171584 13 6 0 1.461543 0.680051 -0.253849 14 1 0 1.993670 1.231891 0.510946 15 1 0 1.302711 1.233596 -1.171509 16 1 0 1.973696 -1.262057 0.510920 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992810 3.8660580 2.4557420 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.392603536900 -1.314685120336 -0.539051458884 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.740238588543 -2.660274397807 0.962976289978 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.370230532428 1.352006677890 -0.538646244735 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 13 - 13 -3.469370806475 2.339104190518 -1.973043422919 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 14 - 17 -0.694679113862 2.669148017527 0.963706305699 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -0.463417427875 4.690297037884 0.759083382721 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -3.508270922585 -2.282602251707 -1.973864209686 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -0.540391903959 -4.684389078019 0.756256356952 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -0.137432805544 -1.966147344763 2.796786462849 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 -0.105833501882 1.964501336703 2.798246798711 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 2.742694332447 -1.325935181831 -0.480396859517 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 2.424558674093 -2.367140416296 -2.213973543498 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C13 Shell 13 SP 6 bf 28 - 31 2.761916840412 1.285110416701 -0.479705856693 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 32 - 32 3.767491121396 2.327937413283 0.965548306454 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 2.461766172575 2.331158396878 -2.213831213562 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 3.729744993501 -2.384941757344 0.965498026892 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 144.0474158120 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Excercise 1\TS_berny_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.112860361447 A.U. after 2 cycles NFock= 1 Conv=0.40D-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=3.91D+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=4.88D-03 Max=3.25D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.40D-04 Max=8.86D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.70D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.55D-06 Max=1.80D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=4.70D-07 Max=6.39D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=1.32D-07 Max=1.46D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=2.21D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.68D-09 Max=2.52D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 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 -0.95266 -0.92621 -0.80595 -0.75184 Alpha occ. eigenvalues -- -0.65650 -0.61927 -0.58826 -0.53048 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46230 -0.46105 -0.44021 -0.42925 Alpha occ. eigenvalues -- -0.32757 -0.32531 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09825 0.18493 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22491 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95266 -0.92621 -0.80595 -0.75184 1 1 C 1S 0.42070 -0.30501 -0.28697 -0.26946 0.18343 2 1PX 0.08972 0.01493 -0.08148 0.14818 -0.01724 3 1PY 0.06777 -0.06884 0.20555 -0.20533 -0.12090 4 1PZ 0.05902 -0.01187 -0.06467 0.17741 0.00839 5 2 C 1S 0.34919 -0.09110 -0.47032 0.36880 0.04101 6 1PX -0.04069 0.11753 0.05569 0.05776 -0.16450 7 1PY 0.09883 -0.04082 0.01071 -0.08543 0.02437 8 1PZ -0.05784 0.03574 0.05753 0.12096 -0.05098 9 3 C 1S 0.42077 -0.30302 0.28873 -0.26987 -0.18302 10 1PX 0.08866 0.01674 0.08475 0.15155 0.01479 11 1PY -0.06922 0.06999 0.20371 0.20247 -0.12138 12 1PZ 0.05901 -0.01140 0.06475 0.17740 -0.00904 13 4 H 1S 0.13872 -0.12317 0.13557 -0.18320 -0.11887 14 5 C 1S 0.34958 -0.08760 0.47082 0.36848 -0.04169 15 1PX -0.04224 0.11813 -0.05633 0.05925 0.16505 16 1PY -0.09807 0.03884 0.01158 0.08444 0.02182 17 1PZ -0.05788 0.03522 -0.05765 0.12116 0.05041 18 6 H 1S 0.12156 -0.01546 0.22688 0.21644 0.00729 19 7 H 1S 0.13869 -0.12407 -0.13480 -0.18299 0.11937 20 8 H 1S 0.12137 -0.01709 -0.22674 0.21657 -0.00751 21 9 H 1S 0.16147 -0.00841 -0.17523 0.23633 -0.03434 22 10 H 1S 0.16162 -0.00716 0.17521 0.23626 0.03353 23 11 C 1S 0.27690 0.50576 -0.12126 -0.12847 -0.40896 24 1PX -0.04542 0.04594 0.03316 -0.05793 -0.03462 25 1PY 0.06328 0.14397 0.08431 -0.08242 0.27878 26 1PZ 0.01257 -0.00507 -0.01083 0.06213 0.00313 27 12 H 1S 0.11886 0.19633 -0.08284 -0.05967 -0.27195 28 13 C 1S 0.27719 0.50660 0.11746 -0.12755 0.40902 29 1PX -0.04644 0.04373 -0.03247 -0.05678 0.03923 30 1PY -0.06242 -0.14406 0.08603 0.08388 0.27807 31 1PZ 0.01257 -0.00511 0.01103 0.06229 -0.00322 32 14 H 1S 0.11328 0.21097 0.07854 -0.01873 0.28967 33 15 H 1S 0.11898 0.19692 0.08131 -0.05919 0.27194 34 16 H 1S 0.11316 0.21038 -0.08015 -0.01929 -0.28974 6 7 8 9 10 O O O O O Eigenvalues -- -0.65650 -0.61927 -0.58826 -0.53048 -0.51235 1 1 C 1S -0.28056 0.00152 0.02488 -0.01974 -0.02015 2 1PX 0.07185 -0.13266 -0.20717 -0.18413 -0.14162 3 1PY 0.16587 -0.29616 0.03989 0.28759 -0.05425 4 1PZ 0.11728 -0.23181 -0.13229 -0.16013 -0.07212 5 2 C 1S 0.23987 0.05997 -0.00909 -0.00425 0.02846 6 1PX 0.14903 -0.01826 0.08240 0.24046 0.00981 7 1PY -0.12065 -0.34596 -0.09950 -0.04995 -0.05232 8 1PZ 0.25280 -0.15562 0.15880 0.30697 0.14695 9 3 C 1S 0.28064 0.00124 0.02526 -0.02002 -0.01938 10 1PX -0.06905 -0.12762 -0.20806 -0.18888 -0.13892 11 1PY 0.16734 0.29827 -0.03615 -0.28454 0.05652 12 1PZ -0.11758 -0.23150 -0.13248 -0.16009 -0.06953 13 4 H 1S 0.25976 0.24374 0.13853 0.04709 0.10145 14 5 C 1S -0.23978 0.06028 -0.00941 -0.00421 0.02914 15 1PX -0.15071 -0.01252 0.08391 0.24117 0.00947 16 1PY -0.11765 0.34652 0.09790 0.04624 0.04576 17 1PZ -0.25324 -0.15512 0.15880 0.30682 0.14878 18 6 H 1S -0.18726 0.26330 0.05759 0.03540 0.03165 19 7 H 1S -0.25948 0.24404 0.13811 0.04740 0.10307 20 8 H 1S 0.18761 0.26301 0.05783 0.03511 0.03611 21 9 H 1S 0.24379 -0.14819 0.10471 0.23701 0.10397 22 10 H 1S -0.24401 -0.14794 0.10451 0.23675 0.10662 23 11 C 1S -0.14377 0.01063 -0.00309 -0.02076 0.02195 24 1PX -0.03106 0.00490 0.19971 -0.11130 -0.11132 25 1PY 0.09400 -0.09595 -0.04624 -0.18984 0.56226 26 1PZ 0.04926 -0.13629 0.42622 -0.22229 -0.03024 27 12 H 1S -0.12451 0.11933 -0.24212 0.19886 -0.16985 28 13 C 1S 0.14385 0.01001 -0.00302 -0.02072 0.02219 29 1PX 0.03258 0.00622 0.20051 -0.10827 -0.11985 30 1PY 0.09334 0.09558 0.04311 0.19161 -0.56048 31 1PZ -0.05017 -0.13620 0.42621 -0.22188 -0.02965 32 14 H 1S 0.07745 -0.02136 0.28221 -0.07450 -0.25492 33 15 H 1S 0.12499 0.11892 -0.24205 0.19863 -0.17030 34 16 H 1S -0.07784 -0.02098 0.28212 -0.07468 -0.25545 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46230 -0.46105 -0.44021 -0.42925 1 1 C 1S 0.06352 -0.02164 0.06599 0.04703 0.02028 2 1PX 0.14163 0.28120 -0.25705 -0.03949 -0.14703 3 1PY 0.00223 0.18221 -0.02711 0.38731 0.00624 4 1PZ 0.20136 -0.27968 -0.20128 0.19827 -0.13748 5 2 C 1S 0.05093 0.00591 -0.05277 0.00574 -0.01048 6 1PX -0.08400 0.31433 0.10768 -0.07657 0.10622 7 1PY 0.48507 -0.04834 0.01167 -0.32909 0.05622 8 1PZ 0.11882 -0.21996 0.29929 -0.03721 0.23674 9 3 C 1S -0.06375 -0.02450 -0.06515 0.04697 -0.02025 10 1PX -0.14397 0.28785 0.24517 -0.04571 0.14721 11 1PY 0.00597 -0.18800 -0.02358 -0.38665 0.00453 12 1PZ -0.20151 -0.27222 0.21204 0.19890 0.13750 13 4 H 1S 0.12773 -0.05985 -0.27129 -0.22273 -0.16168 14 5 C 1S -0.05058 0.00811 0.05252 0.00574 0.01048 15 1PX 0.09130 0.31143 -0.11990 -0.07211 -0.10547 16 1PY 0.48418 0.04457 0.01154 0.33067 0.05761 17 1PZ -0.11627 -0.23235 -0.29019 -0.03723 -0.23684 18 6 H 1S 0.34743 0.08641 0.05204 0.26978 0.06235 19 7 H 1S -0.12635 -0.04931 0.27380 -0.22213 0.16199 20 8 H 1S -0.34720 0.08374 -0.05570 0.26948 -0.06275 21 9 H 1S 0.18734 -0.08694 0.20244 -0.15828 0.18449 22 10 H 1S -0.18593 -0.09565 -0.19856 -0.15861 -0.18452 23 11 C 1S 0.02257 -0.01011 -0.00088 0.00370 -0.00033 24 1PX -0.00018 -0.30026 0.12490 0.16924 -0.15834 25 1PY 0.00012 0.03656 0.00022 0.10736 0.00225 26 1PZ 0.04509 0.19453 0.26615 -0.04931 -0.37577 27 12 H 1S -0.02549 -0.09539 -0.19802 -0.03129 0.27939 28 13 C 1S -0.02223 -0.01002 0.00129 0.00346 0.00032 29 1PX -0.00081 -0.30614 -0.11319 0.16793 0.15854 30 1PY -0.00723 -0.03206 0.00336 -0.10989 -0.00034 31 1PZ -0.04570 0.18422 -0.27333 -0.04938 0.37596 32 14 H 1S -0.03658 -0.02933 -0.20485 -0.00874 0.28248 33 15 H 1S 0.02331 -0.08799 0.20141 -0.03128 -0.27958 34 16 H 1S 0.03335 -0.02083 0.20587 -0.00894 -0.28233 16 17 18 19 20 O O V V V Eigenvalues -- -0.32757 -0.32531 0.01732 0.03067 0.09825 1 1 C 1S -0.00008 -0.00635 0.00412 0.01682 -0.05366 2 1PX 0.23605 0.32256 -0.22556 -0.34646 0.30364 3 1PY 0.03495 0.01606 -0.04538 -0.00699 0.00030 4 1PZ -0.27909 -0.27333 0.20583 0.29495 -0.29826 5 2 C 1S 0.06095 0.03924 0.08126 -0.01719 -0.04893 6 1PX 0.47105 -0.00498 0.48097 0.03638 -0.34800 7 1PY 0.15940 0.02437 0.14119 -0.00484 -0.09535 8 1PZ -0.25990 0.06509 -0.28356 -0.02522 0.17953 9 3 C 1S -0.00108 -0.00636 0.00437 -0.01676 0.05376 10 1PX -0.17571 0.35839 -0.23235 0.34080 -0.30374 11 1PY 0.03490 -0.02783 0.04945 -0.01154 0.00542 12 1PZ 0.22725 -0.31755 0.21223 -0.28992 0.29867 13 4 H 1S -0.05287 0.01121 0.03342 0.01142 -0.00094 14 5 C 1S -0.05363 0.04940 0.08122 0.01921 0.04952 15 1PX -0.46152 0.07501 0.47855 -0.02431 0.34791 16 1PY 0.15980 -0.05245 -0.14839 -0.00801 -0.10126 17 1PZ 0.26672 0.01949 -0.28354 0.01790 -0.18019 18 6 H 1S 0.04041 -0.01208 -0.00717 0.00193 0.02132 19 7 H 1S 0.05423 0.00202 0.03369 -0.01054 0.00108 20 8 H 1S -0.04200 -0.00524 -0.00693 -0.00180 -0.02137 21 9 H 1S 0.01517 0.09596 -0.01111 -0.07277 0.01735 22 10 H 1S 0.00189 0.09730 -0.01298 0.07268 -0.01735 23 11 C 1S -0.03196 -0.07239 -0.04614 0.06925 0.05816 24 1PX -0.17589 0.49548 0.22101 -0.48522 -0.34845 25 1PY 0.03267 0.09386 0.04132 -0.06596 -0.05352 26 1PZ 0.09252 -0.19444 -0.09345 0.19581 0.14618 27 12 H 1S -0.07729 -0.01698 -0.04225 -0.03171 -0.00202 28 13 C 1S 0.01896 -0.07723 -0.04452 -0.07088 -0.05874 29 1PX 0.25817 0.45571 0.20708 0.48909 0.34861 30 1PY 0.01199 -0.10500 -0.04280 -0.07455 -0.05908 31 1PZ -0.12431 -0.17562 -0.08814 -0.19799 -0.14668 32 14 H 1S 0.05126 -0.01457 -0.04920 0.04257 -0.00091 33 15 H 1S 0.07337 -0.02986 -0.04317 0.03082 0.00188 34 16 H 1S -0.05278 -0.00556 -0.04791 -0.04349 0.00072 21 22 23 24 25 V V V V V Eigenvalues -- 0.18493 0.19366 0.20970 0.21010 0.21629 1 1 C 1S 0.14381 0.07144 -0.00611 0.02413 -0.24037 2 1PX -0.05178 0.29583 -0.00681 0.00107 -0.07009 3 1PY 0.56960 -0.06564 -0.03693 -0.01751 0.15173 4 1PZ -0.04684 0.29515 0.00638 0.00465 -0.06910 5 2 C 1S 0.03928 -0.14373 -0.02909 -0.01895 0.14472 6 1PX -0.12783 0.21937 0.00113 0.00890 -0.10533 7 1PY 0.22645 -0.09132 0.00166 -0.04004 0.40433 8 1PZ -0.02637 0.31160 -0.00540 -0.01832 0.08105 9 3 C 1S -0.14335 0.07277 0.00630 0.02418 -0.24362 10 1PX 0.06242 0.29736 0.00640 0.00133 -0.07469 11 1PY 0.56895 0.05880 -0.03699 0.01704 -0.14963 12 1PZ 0.04794 0.29522 -0.00631 0.00457 -0.07058 13 4 H 1S -0.11027 0.31077 0.01449 -0.02073 0.16608 14 5 C 1S -0.03972 -0.14408 0.02930 -0.01854 0.14638 15 1PX 0.13229 0.22093 -0.00100 0.00957 -0.11370 16 1PY 0.22505 0.08689 0.00223 0.04005 -0.40351 17 1PZ 0.02757 0.31244 0.00560 -0.01834 0.07870 18 6 H 1S -0.24699 0.04616 -0.02695 -0.02852 0.29772 19 7 H 1S 0.11105 0.31069 -0.01449 -0.02087 0.16586 20 8 H 1S 0.24674 0.04503 0.02624 -0.02800 0.29842 21 9 H 1S -0.07544 -0.20569 0.01949 0.03875 -0.28658 22 10 H 1S 0.07493 -0.20640 -0.01955 0.03869 -0.28567 23 11 C 1S 0.01089 0.00307 0.20556 -0.02355 0.01643 24 1PX -0.00009 -0.01136 -0.06223 -0.17201 -0.00080 25 1PY 0.02350 -0.00184 0.62761 0.02665 -0.01550 26 1PZ 0.00055 -0.00457 0.02863 -0.39866 -0.04764 27 12 H 1S 0.00329 -0.00754 0.16874 -0.36431 -0.06316 28 13 C 1S -0.01079 0.00310 -0.20463 -0.02630 0.01598 29 1PX 0.00044 -0.01148 0.07404 -0.17209 -0.00024 30 1PY 0.02354 0.00187 0.62729 -0.01596 0.01689 31 1PZ -0.00045 -0.00452 -0.02338 -0.39999 -0.04794 32 14 H 1S -0.00916 0.00539 -0.16844 0.41183 0.02793 33 15 H 1S -0.00328 -0.00741 -0.16468 -0.36713 -0.06368 34 16 H 1S 0.00898 0.00538 0.16259 0.41296 0.02819 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22491 0.22901 0.23495 0.23825 1 1 C 1S 0.35299 -0.34065 -0.00757 -0.07395 -0.15291 2 1PX 0.24898 0.13129 -0.05782 0.04258 -0.08058 3 1PY -0.03382 -0.05607 0.03280 0.00405 -0.28241 4 1PZ 0.17464 0.15596 -0.08011 0.07035 -0.10104 5 2 C 1S -0.21392 0.16605 0.39939 -0.00914 -0.18698 6 1PX 0.23214 0.02006 0.04491 0.01059 -0.04891 7 1PY -0.04254 0.11615 -0.14208 0.01582 0.37010 8 1PZ 0.34136 0.15059 0.14468 -0.01144 0.00655 9 3 C 1S -0.35153 0.33973 -0.00478 0.07397 0.14951 10 1PX -0.24823 -0.13191 -0.05886 -0.04223 0.07668 11 1PY -0.02876 -0.05437 -0.03342 0.00485 -0.28631 12 1PZ -0.17320 -0.15540 -0.08102 -0.07014 0.10242 13 4 H 1S 0.04844 -0.39914 -0.05297 -0.11401 0.11268 14 5 C 1S 0.21281 -0.16755 0.39989 0.00787 0.18632 15 1PX -0.23172 -0.01856 0.04696 -0.01075 0.05310 16 1PY -0.03501 0.11574 0.14343 0.01576 0.36936 17 1PZ -0.34154 -0.15188 0.14480 0.01104 -0.00899 18 6 H 1S -0.14972 -0.00074 -0.38555 -0.00005 -0.43414 19 7 H 1S -0.04823 0.40043 -0.05086 0.11420 -0.10817 20 8 H 1S 0.14713 0.00239 -0.38352 0.00115 0.43447 21 9 H 1S -0.20053 -0.31336 -0.32136 -0.00242 0.02607 22 10 H 1S 0.20229 0.31506 -0.32079 0.00353 -0.02343 23 11 C 1S -0.00725 0.08876 0.09885 -0.47018 -0.02680 24 1PX -0.01922 0.03857 0.02178 -0.13183 0.00473 25 1PY -0.00752 0.02360 -0.06856 -0.03068 -0.03985 26 1PZ 0.00296 0.01470 -0.01946 -0.06267 0.02931 27 12 H 1S 0.00465 -0.03566 -0.10346 0.25216 0.01914 28 13 C 1S 0.00720 -0.08913 0.09949 0.47155 0.02574 29 1PX 0.01922 -0.03839 0.02317 0.13193 -0.00544 30 1PY -0.00789 0.02395 0.06723 -0.03171 -0.04056 31 1PZ -0.00251 -0.01440 -0.01972 0.06193 -0.02909 32 14 H 1S -0.00333 0.07175 -0.07816 -0.40816 0.02410 33 15 H 1S -0.00420 0.03619 -0.10354 -0.25397 -0.01800 34 16 H 1S 0.00301 -0.07155 -0.07818 0.40715 -0.02324 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24461 0.24928 1 1 C 1S -0.29737 -0.01217 0.01753 -0.06263 2 1PX 0.07020 -0.01168 -0.03755 0.19857 3 1PY 0.24439 -0.02399 -0.01353 0.05035 4 1PZ 0.12849 -0.01483 -0.02723 0.26150 5 2 C 1S 0.09331 0.00442 0.10081 -0.31239 6 1PX -0.12771 -0.00299 0.04630 -0.02446 7 1PY -0.14408 0.02477 0.00973 -0.08952 8 1PZ -0.22929 0.01215 0.05598 -0.17385 9 3 C 1S -0.29905 0.01319 0.01732 0.06278 10 1PX 0.06598 0.00875 -0.03939 -0.19735 11 1PY -0.24249 -0.02329 0.01616 0.05387 12 1PZ 0.12804 0.01291 -0.02994 -0.26118 13 4 H 1S 0.39630 0.00915 -0.05258 -0.28371 14 5 C 1S 0.09143 0.00228 0.10254 0.31096 15 1PX -0.12542 0.00632 0.04584 0.02236 16 1PY 0.14242 0.02387 -0.01262 -0.08980 17 1PZ -0.22818 -0.00855 0.05747 0.17327 18 6 H 1S -0.19684 -0.02638 -0.06116 -0.10378 19 7 H 1S 0.39660 -0.01240 -0.04967 0.28384 20 8 H 1S -0.20145 0.02239 -0.06231 0.10456 21 9 H 1S 0.17244 -0.02002 -0.12667 0.38514 22 10 H 1S 0.17160 0.01163 -0.12958 -0.38356 23 11 C 1S -0.04493 0.09581 -0.36329 0.06560 24 1PX -0.00350 -0.16567 -0.04490 -0.01034 25 1PY 0.03324 0.01552 0.27340 -0.01674 26 1PZ 0.00726 -0.44985 0.06192 0.00114 27 12 H 1S 0.04542 -0.41433 0.38847 -0.05744 28 13 C 1S -0.04481 -0.11918 -0.35482 -0.06393 29 1PX -0.00397 0.16191 -0.05951 0.01033 30 1PY -0.03286 -0.00488 -0.27215 -0.01560 31 1PZ 0.00759 0.45209 0.03298 -0.00136 32 14 H 1S 0.04043 -0.25976 0.33916 0.05521 33 15 H 1S 0.04537 0.43780 0.35968 0.05572 34 16 H 1S 0.04088 0.28220 0.32337 -0.05683 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10055 2 1PX -0.05300 1.00991 3 1PY -0.02852 0.02674 0.99258 4 1PZ -0.03467 0.00553 0.02302 1.05056 5 2 C 1S 0.29863 0.36189 -0.24198 0.25201 1.12397 6 1PX -0.33181 0.20232 0.30444 -0.62664 0.03094 7 1PY 0.25891 0.34216 -0.07186 0.13275 -0.03075 8 1PZ -0.27041 -0.51522 0.18507 0.07692 0.03545 9 3 C 1S 0.28486 -0.01256 0.48767 0.03101 -0.00277 10 1PX -0.02067 0.36968 -0.02213 -0.24245 0.00716 11 1PY -0.48738 0.00514 -0.64801 -0.01465 0.00743 12 1PZ 0.03078 -0.24225 0.01841 0.31132 -0.01580 13 4 H 1S -0.01954 0.00752 -0.02001 -0.01002 0.03982 14 5 C 1S -0.00277 0.00702 -0.00753 -0.01579 -0.03376 15 1PX 0.00252 0.00226 0.02579 0.02078 -0.04099 16 1PY 0.01310 -0.01863 0.01546 0.00095 0.02975 17 1PZ -0.00889 0.01472 0.00056 -0.01481 0.01839 18 6 H 1S 0.04892 -0.00246 0.06707 0.00967 0.01344 19 7 H 1S 0.56720 -0.42858 -0.37636 -0.56428 -0.01269 20 8 H 1S -0.01343 -0.01595 0.00266 -0.00273 0.55291 21 9 H 1S 0.00167 -0.02985 0.00633 0.00065 0.55219 22 10 H 1S -0.01652 0.03867 -0.01741 -0.03438 0.00453 23 11 C 1S -0.00181 -0.02102 -0.00411 0.02364 0.01352 24 1PX 0.00220 -0.00748 0.00064 0.01300 -0.13423 25 1PY 0.00067 0.02397 0.00579 -0.02103 -0.01826 26 1PZ 0.00571 -0.00278 -0.00782 0.00324 0.04781 27 12 H 1S 0.00072 -0.02816 -0.00405 0.02070 0.00667 28 13 C 1S -0.00625 -0.03940 -0.00548 0.02949 -0.00427 29 1PX 0.01329 0.21563 0.02132 -0.17188 0.03240 30 1PY -0.00023 -0.03097 -0.00569 0.02589 -0.00118 31 1PZ -0.00548 -0.08613 -0.01036 0.06718 -0.01395 32 14 H 1S 0.00204 0.00868 0.00204 -0.00720 0.00896 33 15 H 1S 0.00161 0.00247 -0.00101 -0.00104 0.00880 34 16 H 1S 0.00797 -0.03162 -0.00765 0.03341 -0.00043 6 7 8 9 10 6 1PX 0.98546 7 1PY 0.00380 1.08810 8 1PZ 0.02469 0.04772 1.07123 9 3 C 1S 0.00232 -0.01313 -0.00891 1.10060 10 1PX 0.00214 0.01889 0.01478 -0.05256 1.00918 11 1PY -0.02555 0.01558 -0.00081 0.02945 -0.02708 12 1PZ 0.02081 -0.00129 -0.01492 -0.03458 0.00492 13 4 H 1S -0.05887 0.02714 -0.02000 0.56724 -0.42218 14 5 C 1S -0.04175 -0.02918 0.01856 0.29847 0.36625 15 1PX -0.22927 -0.07024 0.12756 -0.33620 0.19081 16 1PY 0.07435 0.02697 -0.04560 -0.25316 -0.34611 17 1PZ 0.12824 0.04357 -0.11506 -0.27044 -0.51806 18 6 H 1S 0.01334 0.00987 -0.00219 -0.01343 -0.01611 19 7 H 1S 0.01414 -0.00714 0.02011 -0.01955 0.00782 20 8 H 1S 0.06664 -0.80718 -0.10596 0.04893 -0.00371 21 9 H 1S 0.24956 0.30443 0.70762 -0.01654 0.03894 22 10 H 1S 0.00104 0.01642 0.00240 0.00168 -0.03001 23 11 C 1S 0.10889 0.04725 -0.06644 -0.00624 -0.03923 24 1PX -0.40138 -0.14603 0.22219 0.01331 0.21674 25 1PY -0.08263 -0.01556 0.04810 0.00002 0.02761 26 1PZ 0.17399 0.05655 -0.09422 -0.00548 -0.08635 27 12 H 1S 0.01393 0.00261 -0.01081 0.00161 0.00247 28 13 C 1S 0.00868 -0.00413 -0.01256 -0.00181 -0.02102 29 1PX 0.00902 0.00745 0.01797 0.00222 -0.00791 30 1PY 0.02248 0.00993 -0.01467 -0.00069 -0.02379 31 1PZ -0.00308 -0.00280 -0.00976 0.00572 -0.00270 32 14 H 1S 0.03458 0.01393 -0.02082 0.00805 -0.03164 33 15 H 1S 0.03354 0.01316 -0.01844 0.00071 -0.02828 34 16 H 1S 0.02491 0.00021 -0.01253 0.00203 0.00861 11 12 13 14 15 11 1PY 0.99357 12 1PZ -0.02306 1.05083 13 4 H 1S 0.38373 -0.56411 0.86248 14 5 C 1S 0.23561 0.25163 -0.01270 1.12398 15 1PX -0.30872 -0.62876 0.01425 0.03144 0.98495 16 1PY -0.06089 -0.12246 0.00689 0.03020 -0.00206 17 1PZ -0.17643 0.07654 0.02012 0.03545 0.02407 18 6 H 1S -0.00238 -0.00263 -0.01991 0.55284 0.07938 19 7 H 1S 0.01990 -0.00999 -0.01509 0.03979 -0.05935 20 8 H 1S -0.06704 0.00975 -0.01275 0.01342 0.01309 21 9 H 1S 0.01677 -0.03438 0.00759 0.00452 0.00069 22 10 H 1S -0.00581 0.00072 0.07756 0.55212 0.24372 23 11 C 1S 0.00611 0.02943 0.00346 -0.00426 0.00870 24 1PX -0.02514 -0.17314 -0.00331 0.03250 0.00830 25 1PY -0.00584 -0.02330 -0.00004 0.00067 -0.02248 26 1PZ 0.01184 0.06752 0.00161 -0.01400 -0.00296 27 12 H 1S 0.00096 -0.00102 0.00308 0.00882 0.03323 28 13 C 1S 0.00448 0.02371 0.00422 0.01389 0.10899 29 1PX -0.00034 0.01344 -0.02528 -0.13473 -0.39796 30 1PY 0.00619 0.02087 0.00161 0.02055 0.08880 31 1PZ 0.00787 0.00328 0.00860 0.04820 0.17342 32 14 H 1S 0.00825 0.03365 0.00015 -0.00043 0.02496 33 15 H 1S 0.00453 0.02084 0.00670 0.00664 0.01382 34 16 H 1S -0.00219 -0.00717 0.00246 0.00896 0.03419 16 17 18 19 20 16 1PY 1.08818 17 1PZ -0.04813 1.07104 18 6 H 1S 0.80618 -0.10522 0.86536 19 7 H 1S -0.02616 -0.02002 -0.01274 0.86251 20 8 H 1S -0.01005 -0.00215 0.00220 -0.01991 0.86531 21 9 H 1S -0.01640 0.00243 0.00061 0.07761 -0.00633 22 10 H 1S -0.30875 0.70784 -0.00636 0.00760 0.00058 23 11 C 1S 0.00402 -0.01252 0.00905 0.00419 -0.00496 24 1PX -0.00728 0.01833 0.00566 -0.02533 0.00255 25 1PY 0.01044 0.01440 0.01367 -0.00123 -0.00109 26 1PZ 0.00281 -0.00981 -0.00218 0.00860 -0.00024 27 12 H 1S -0.01366 -0.01836 -0.00233 0.00669 0.00622 28 13 C 1S -0.04928 -0.06688 -0.00499 0.00347 0.00900 29 1PX 0.15215 0.22157 0.00251 -0.00328 0.00526 30 1PY -0.01916 -0.05164 0.00106 0.00009 -0.01364 31 1PZ -0.05939 -0.09417 -0.00024 0.00161 -0.00212 32 14 H 1S -0.00061 -0.01253 0.00680 0.00248 -0.00197 33 15 H 1S -0.00282 -0.01076 0.00616 0.00308 -0.00232 34 16 H 1S -0.01442 -0.02075 -0.00196 0.00015 0.00683 21 22 23 24 25 21 9 H 1S 0.85077 22 10 H 1S 0.04886 0.85082 23 11 C 1S 0.00531 -0.00851 1.11904 24 1PX -0.02227 0.05401 0.01073 1.02278 25 1PY 0.00151 0.00692 -0.05846 -0.00961 1.02291 26 1PZ 0.01238 -0.01927 -0.00611 0.03904 0.00782 27 12 H 1S 0.00102 0.00252 0.55451 -0.14763 -0.39537 28 13 C 1S -0.00851 0.00529 0.30558 -0.07054 0.49481 29 1PX 0.05363 -0.02217 -0.07735 0.66182 0.04195 30 1PY -0.00774 -0.00121 -0.49384 -0.06161 -0.64633 31 1PZ -0.01918 0.01227 0.03003 -0.22484 -0.01854 32 14 H 1S 0.00584 0.00601 -0.00970 0.01901 -0.01512 33 15 H 1S 0.00254 0.00110 -0.00744 0.01682 -0.01213 34 16 H 1S 0.00617 0.00585 0.55480 0.38021 -0.40170 26 27 28 29 30 26 1PZ 1.11574 27 12 H 1S -0.69504 0.85613 28 13 C 1S 0.03048 -0.00745 1.11898 29 1PX -0.22448 0.01685 0.01151 1.02292 30 1PY 0.02160 0.01193 0.05830 0.00969 1.02261 31 1PZ 0.19345 0.00269 -0.00604 0.03898 -0.00848 32 14 H 1S -0.01900 0.07692 0.55467 0.38708 0.39551 33 15 H 1S 0.00261 -0.02616 0.55440 -0.14093 0.39767 34 16 H 1S 0.59538 -0.01059 -0.00972 0.01900 0.01491 31 32 33 34 31 1PZ 1.11569 32 14 H 1S 0.59517 0.86254 33 15 H 1S -0.69520 -0.01060 0.85616 34 16 H 1S -0.01891 -0.02605 0.07693 0.86255 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10055 2 1PX 0.00000 1.00991 3 1PY 0.00000 0.00000 0.99258 4 1PZ 0.00000 0.00000 0.00000 1.05056 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12397 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.98546 7 1PY 0.00000 1.08810 8 1PZ 0.00000 0.00000 1.07123 9 3 C 1S 0.00000 0.00000 0.00000 1.10060 10 1PX 0.00000 0.00000 0.00000 0.00000 1.00918 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.99357 12 1PZ 0.00000 1.05083 13 4 H 1S 0.00000 0.00000 0.86248 14 5 C 1S 0.00000 0.00000 0.00000 1.12398 15 1PX 0.00000 0.00000 0.00000 0.00000 0.98495 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PY 1.08818 17 1PZ 0.00000 1.07104 18 6 H 1S 0.00000 0.00000 0.86536 19 7 H 1S 0.00000 0.00000 0.00000 0.86251 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86531 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85077 22 10 H 1S 0.00000 0.85082 23 11 C 1S 0.00000 0.00000 1.11904 24 1PX 0.00000 0.00000 0.00000 1.02278 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02291 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11574 27 12 H 1S 0.00000 0.85613 28 13 C 1S 0.00000 0.00000 1.11898 29 1PX 0.00000 0.00000 0.00000 1.02292 30 1PY 0.00000 0.00000 0.00000 0.00000 1.02261 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PZ 1.11569 32 14 H 1S 0.00000 0.86254 33 15 H 1S 0.00000 0.00000 0.85616 34 16 H 1S 0.00000 0.00000 0.00000 0.86255 Gross orbital populations: 1 1 1 C 1S 1.10055 2 1PX 1.00991 3 1PY 0.99258 4 1PZ 1.05056 5 2 C 1S 1.12397 6 1PX 0.98546 7 1PY 1.08810 8 1PZ 1.07123 9 3 C 1S 1.10060 10 1PX 1.00918 11 1PY 0.99357 12 1PZ 1.05083 13 4 H 1S 0.86248 14 5 C 1S 1.12398 15 1PX 0.98495 16 1PY 1.08818 17 1PZ 1.07104 18 6 H 1S 0.86536 19 7 H 1S 0.86251 20 8 H 1S 0.86531 21 9 H 1S 0.85077 22 10 H 1S 0.85082 23 11 C 1S 1.11904 24 1PX 1.02278 25 1PY 1.02291 26 1PZ 1.11574 27 12 H 1S 0.85613 28 13 C 1S 1.11898 29 1PX 1.02292 30 1PY 1.02261 31 1PZ 1.11569 32 14 H 1S 0.86254 33 15 H 1S 0.85616 34 16 H 1S 0.86255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153604 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268758 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.154183 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862477 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268158 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865364 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862512 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865307 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850771 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850818 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280467 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856135 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.280200 0.000000 0.000000 0.000000 14 H 0.000000 0.862541 0.000000 0.000000 15 H 0.000000 0.000000 0.856156 0.000000 16 H 0.000000 0.000000 0.000000 0.862550 Mulliken charges: 1 1 C -0.153604 2 C -0.268758 3 C -0.154183 4 H 0.137523 5 C -0.268158 6 H 0.134636 7 H 0.137488 8 H 0.134693 9 H 0.149229 10 H 0.149182 11 C -0.280467 12 H 0.143865 13 C -0.280200 14 H 0.137459 15 H 0.143844 16 H 0.137450 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016116 2 C 0.015164 3 C -0.016660 5 C 0.015660 11 C 0.000848 13 C 0.001104 APT charges: 1 1 C -0.193461 2 C -0.220419 3 C -0.195284 4 H 0.154387 5 C -0.219101 6 H 0.154971 7 H 0.154170 8 H 0.154894 9 H 0.122310 10 H 0.122159 11 C -0.303812 12 H 0.135716 13 C -0.303717 14 H 0.150724 15 H 0.135707 16 H 0.150679 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.039290 2 C 0.056785 3 C -0.040897 5 C 0.058029 11 C -0.017417 13 C -0.017286 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= -0.0021 Z= 0.1479 Tot= 0.5518 N-N= 1.440474158120D+02 E-N=-2.461448413346D+02 KE=-2.102703896359D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057662 -1.075208 2 O -0.952663 -0.971428 3 O -0.926212 -0.941254 4 O -0.805955 -0.818321 5 O -0.751844 -0.777569 6 O -0.656496 -0.680207 7 O -0.619265 -0.613092 8 O -0.588255 -0.586486 9 O -0.530476 -0.499594 10 O -0.512346 -0.489809 11 O -0.501747 -0.505139 12 O -0.462299 -0.453845 13 O -0.461053 -0.480580 14 O -0.440206 -0.447694 15 O -0.429254 -0.457715 16 O -0.327568 -0.360830 17 O -0.325315 -0.354750 18 V 0.017322 -0.260072 19 V 0.030668 -0.254562 20 V 0.098252 -0.218332 21 V 0.184932 -0.168046 22 V 0.193662 -0.188145 23 V 0.209703 -0.151710 24 V 0.210098 -0.237061 25 V 0.216293 -0.211581 26 V 0.218227 -0.178884 27 V 0.224912 -0.243705 28 V 0.229007 -0.244546 29 V 0.234953 -0.245862 30 V 0.238249 -0.189038 31 V 0.239726 -0.207083 32 V 0.244456 -0.201770 33 V 0.244614 -0.228585 34 V 0.249276 -0.209633 Total kinetic energy from orbitals=-2.102703896359D+01 Exact polarizability: 62.754 0.037 67.149 6.718 -0.065 33.564 Approx polarizability: 52.470 0.044 60.142 7.647 -0.071 24.977 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 --- -948.2847 -2.8721 -1.3597 -0.0981 -0.0030 1.8269 Low frequencies --- 5.4378 145.1331 200.7020 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5153204 4.8963210 3.6309465 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 -- -948.2847 145.1330 200.7020 Red. masses -- 6.8353 2.0449 4.7301 Frc consts -- 3.6215 0.0254 0.1123 IR Inten -- 15.7313 0.5764 2.1949 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 6 0.33 0.09 -0.09 0.07 0.05 0.05 0.25 0.14 -0.11 3 6 -0.03 -0.11 -0.04 -0.01 -0.02 -0.05 -0.12 0.08 0.06 4 1 -0.10 0.05 0.13 0.00 -0.08 -0.10 -0.22 0.05 0.12 5 6 0.33 -0.09 -0.09 -0.07 0.05 -0.05 -0.24 0.15 0.10 6 1 0.10 -0.06 -0.06 -0.06 0.04 -0.14 -0.25 0.14 0.10 7 1 -0.10 -0.05 0.13 0.00 -0.08 0.10 0.22 0.04 -0.12 8 1 0.10 0.06 -0.07 0.06 0.04 0.14 0.26 0.14 -0.11 9 1 -0.25 -0.07 0.17 0.10 0.12 0.02 0.03 0.10 -0.01 10 1 -0.25 0.08 0.17 -0.10 0.12 -0.02 -0.03 0.11 0.01 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 -0.30 0.17 -0.30 0.09 13 6 -0.31 0.14 0.12 0.07 -0.04 0.16 0.01 -0.21 -0.09 14 1 0.19 -0.05 -0.08 0.02 -0.28 0.37 -0.10 -0.09 -0.12 15 1 0.19 -0.05 -0.08 0.20 0.21 0.29 -0.18 -0.30 -0.09 16 1 0.19 0.05 -0.08 -0.03 -0.28 -0.37 0.09 -0.09 0.12 4 5 6 A A A Frequencies -- 272.3221 355.1069 406.8599 Red. masses -- 2.6572 2.7477 2.0291 Frc consts -- 0.1161 0.2041 0.1979 IR Inten -- 0.4121 0.6351 1.2576 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 6 -0.03 0.07 0.16 0.02 0.22 0.01 0.05 0.01 -0.06 3 6 0.14 0.00 -0.09 -0.13 0.00 -0.04 0.11 0.03 -0.12 4 1 0.33 0.03 -0.21 -0.19 0.11 0.10 0.39 -0.01 -0.36 5 6 -0.03 -0.07 0.16 0.01 -0.22 0.01 -0.05 0.01 0.06 6 1 -0.03 -0.06 0.35 0.09 -0.21 0.26 0.05 0.00 0.09 7 1 0.33 -0.04 -0.21 -0.19 -0.10 0.10 -0.39 0.00 0.36 8 1 -0.03 0.06 0.35 0.09 0.21 0.26 -0.06 0.00 -0.09 9 1 -0.12 0.22 0.14 0.02 0.47 -0.07 0.29 -0.02 -0.13 10 1 -0.13 -0.22 0.14 0.01 -0.47 -0.07 -0.28 -0.02 0.13 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 6 -0.10 0.00 -0.07 0.11 0.00 0.00 -0.11 -0.03 0.02 14 1 -0.03 0.01 -0.13 0.09 0.01 0.01 -0.17 0.03 0.01 15 1 -0.20 0.00 -0.06 0.09 0.01 0.01 -0.18 -0.06 0.01 16 1 -0.03 -0.01 -0.13 0.09 -0.01 0.01 0.17 0.03 -0.01 7 8 9 A A A Frequencies -- 467.4646 592.4325 661.9939 Red. masses -- 3.6327 2.3568 1.0869 Frc consts -- 0.4677 0.4874 0.2806 IR Inten -- 3.5586 3.2316 5.9902 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 -0.07 0.13 0.12 0.13 0.00 0.00 0.02 2 6 -0.09 0.02 0.08 0.03 -0.09 0.07 0.01 0.01 0.01 3 6 -0.08 0.04 0.07 -0.12 0.13 -0.13 0.00 0.00 0.02 4 1 -0.25 0.07 0.22 -0.22 0.05 -0.08 0.03 0.00 -0.01 5 6 0.09 0.02 -0.08 -0.03 -0.09 -0.07 0.01 -0.01 0.01 6 1 0.09 0.02 -0.17 0.14 -0.08 0.30 0.02 -0.01 0.02 7 1 0.25 0.07 -0.22 0.22 0.04 0.08 0.03 0.00 -0.01 8 1 -0.09 0.02 0.17 -0.14 -0.08 -0.30 0.02 0.01 0.02 9 1 -0.01 0.13 0.00 0.09 -0.48 0.17 -0.02 0.02 0.02 10 1 0.01 0.13 0.00 -0.10 -0.48 -0.17 -0.02 -0.02 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 6 -0.27 -0.06 0.11 0.01 0.00 0.00 -0.02 0.00 -0.05 14 1 -0.29 -0.06 0.14 0.00 0.00 0.01 -0.41 -0.07 0.29 15 1 -0.29 -0.05 0.11 0.04 0.01 0.00 0.47 0.07 -0.08 16 1 0.30 -0.06 -0.14 0.00 0.00 -0.01 -0.41 0.08 0.29 10 11 12 A A A Frequencies -- 712.9204 796.7957 863.1610 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3479 0.4576 0.4527 IR Inten -- 23.7729 0.0067 9.0586 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 6 0.00 -0.04 -0.02 0.02 -0.03 -0.03 0.00 0.00 0.00 3 6 0.05 0.01 -0.03 -0.07 0.02 0.03 0.01 0.00 0.00 4 1 -0.28 0.03 0.24 0.05 0.01 -0.07 -0.03 0.00 0.03 5 6 0.01 0.04 -0.02 -0.02 -0.03 0.03 0.00 0.00 0.00 6 1 -0.31 0.10 0.30 0.41 -0.11 -0.33 0.00 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 1 -0.32 -0.10 0.31 -0.40 -0.11 0.33 0.00 0.00 0.01 9 1 0.30 0.16 -0.18 0.36 0.13 -0.20 -0.02 0.01 0.01 10 1 0.29 -0.16 -0.18 -0.36 0.14 0.20 -0.02 -0.01 0.01 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 0.05 0.42 -0.26 13 6 -0.03 0.00 0.02 0.02 0.01 -0.01 0.01 0.00 0.03 14 1 -0.04 -0.01 0.04 0.06 0.02 -0.04 -0.21 0.42 -0.16 15 1 0.01 0.02 0.02 0.03 -0.02 -0.03 0.04 -0.42 -0.26 16 1 -0.04 0.01 0.04 -0.06 0.02 0.04 -0.22 -0.42 -0.16 13 14 15 A A A Frequencies -- 897.9959 924.2067 927.0972 Red. masses -- 1.2697 1.1337 1.0662 Frc consts -- 0.6033 0.5705 0.5399 IR Inten -- 8.9133 26.7519 0.8836 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 6 0.03 -0.01 -0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 3 6 -0.01 0.04 0.04 0.04 0.02 -0.04 -0.01 0.00 -0.01 4 1 0.20 -0.06 -0.19 -0.33 0.03 0.27 0.01 -0.02 -0.03 5 6 0.03 0.01 -0.06 -0.01 0.04 0.01 0.00 0.00 0.00 6 1 0.32 -0.03 0.06 0.45 -0.03 -0.03 -0.01 0.00 -0.02 7 1 0.20 0.06 -0.19 -0.34 -0.02 0.27 0.00 -0.02 0.03 8 1 0.32 0.02 0.06 0.45 0.02 -0.02 0.01 0.00 0.02 9 1 0.27 0.26 -0.21 -0.27 0.12 0.05 -0.04 0.01 0.02 10 1 0.27 -0.26 -0.21 -0.27 -0.11 0.05 0.05 0.01 -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 0.02 0.07 -0.09 -0.02 0.03 0.46 0.02 -0.13 13 6 -0.05 -0.03 0.03 0.00 -0.01 -0.01 0.01 0.00 0.05 14 1 -0.21 0.03 0.10 -0.07 -0.02 0.04 0.45 -0.03 -0.25 15 1 -0.23 -0.01 0.07 -0.10 0.02 0.03 -0.46 0.03 0.14 16 1 -0.21 -0.03 0.10 -0.07 0.02 0.05 -0.44 -0.02 0.25 16 17 18 A A A Frequencies -- 954.7230 973.5272 1035.6375 Red. masses -- 1.3239 1.4213 1.1320 Frc consts -- 0.7110 0.7936 0.7153 IR Inten -- 5.4610 2.0761 0.7627 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 6 0.01 -0.10 -0.03 -0.02 -0.02 0.02 -0.03 0.03 0.02 3 6 -0.04 0.02 0.03 -0.10 0.02 0.08 -0.01 -0.02 0.02 4 1 0.10 -0.11 -0.17 0.48 -0.04 -0.42 -0.03 -0.07 0.00 5 6 0.01 0.10 -0.03 0.02 -0.02 -0.02 0.03 0.03 -0.02 6 1 0.04 0.11 0.42 -0.17 0.01 0.05 -0.19 0.08 0.27 7 1 0.10 0.11 -0.17 -0.48 -0.03 0.42 0.03 -0.07 0.00 8 1 0.04 -0.11 0.42 0.17 0.01 -0.05 0.19 0.07 -0.27 9 1 -0.31 0.23 -0.01 -0.20 0.00 0.07 0.39 0.01 -0.12 10 1 -0.31 -0.22 -0.01 0.20 0.00 -0.07 -0.39 0.02 0.12 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 6 0.02 0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 0.02 14 1 0.21 -0.02 -0.10 0.00 -0.02 0.01 0.28 -0.05 -0.16 15 1 0.21 -0.02 -0.07 0.04 0.01 0.00 0.29 -0.10 -0.10 16 1 0.21 0.02 -0.11 0.00 -0.02 -0.01 -0.28 -0.05 0.16 19 20 21 A A A Frequencies -- 1047.8565 1092.0311 1092.9524 Red. masses -- 1.4822 1.2467 1.2935 Frc consts -- 0.9589 0.8760 0.9104 IR Inten -- 10.1548 78.7326 34.7774 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.07 0.00 0.00 0.02 0.01 0.02 0.01 2 6 0.01 -0.10 -0.04 0.08 0.03 -0.06 -0.02 -0.02 0.00 3 6 -0.01 0.06 -0.07 0.01 -0.02 0.02 -0.01 0.00 0.02 4 1 -0.04 0.21 0.06 0.00 -0.09 -0.02 0.00 0.03 0.03 5 6 -0.01 -0.10 0.04 0.02 0.00 -0.02 0.08 -0.04 -0.06 6 1 -0.39 -0.05 -0.28 -0.04 0.02 0.08 -0.41 0.05 0.16 7 1 0.04 0.20 -0.06 0.00 0.01 0.02 0.00 0.10 -0.03 8 1 0.39 -0.06 0.28 -0.39 -0.05 0.18 0.12 0.00 0.01 9 1 -0.15 0.31 -0.10 -0.45 -0.11 0.17 0.08 0.08 -0.06 10 1 0.15 0.31 0.10 -0.11 -0.03 0.02 -0.45 0.14 0.19 11 6 0.03 0.00 -0.01 0.08 0.01 -0.03 -0.05 0.00 0.00 12 1 -0.20 -0.04 0.06 -0.49 -0.07 0.13 0.08 -0.04 0.00 13 6 -0.03 0.00 0.01 -0.01 0.00 -0.01 0.10 -0.01 -0.03 14 1 0.13 -0.02 -0.08 -0.12 0.02 0.06 -0.39 0.12 0.20 15 1 0.20 -0.04 -0.05 -0.13 0.07 0.05 -0.49 0.06 0.12 16 1 -0.13 -0.01 0.08 -0.40 -0.11 0.20 0.05 0.03 -0.02 22 23 24 A A A Frequencies -- 1132.4314 1176.4033 1247.8330 Red. masses -- 1.4926 1.2991 1.1551 Frc consts -- 1.1278 1.0592 1.0597 IR Inten -- 0.3251 3.2327 0.8774 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 6 -0.01 0.00 0.00 0.03 -0.04 0.02 0.05 0.00 0.05 3 6 0.00 0.00 0.00 -0.06 0.07 -0.04 0.01 -0.03 0.02 4 1 -0.01 0.01 0.01 0.21 0.60 0.13 0.27 0.55 0.22 5 6 0.01 0.00 0.00 0.04 0.04 0.02 -0.05 0.01 -0.05 6 1 -0.03 0.00 0.02 0.04 0.06 0.14 -0.03 -0.01 -0.08 7 1 0.01 0.01 -0.01 0.20 -0.61 0.13 -0.26 0.55 -0.21 8 1 0.03 0.00 -0.02 0.04 -0.06 0.14 0.03 -0.01 0.08 9 1 0.07 0.04 -0.04 0.04 -0.17 0.05 0.12 -0.20 0.10 10 1 -0.07 0.04 0.04 0.04 0.17 0.05 -0.12 -0.20 -0.10 11 6 0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 12 1 0.04 0.44 -0.17 -0.04 0.00 0.01 -0.01 0.01 -0.01 13 6 -0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 14 1 0.13 -0.46 0.12 -0.05 0.01 0.03 0.04 0.00 -0.03 15 1 -0.03 0.44 0.17 -0.04 0.00 0.01 0.01 0.01 0.00 16 1 -0.14 -0.46 -0.12 -0.05 -0.01 0.03 -0.04 0.00 0.03 25 26 27 A A A Frequencies -- 1298.0788 1306.1496 1324.1771 Red. masses -- 1.1637 1.0427 1.1123 Frc consts -- 1.1553 1.0481 1.1491 IR Inten -- 4.1886 0.3218 23.8854 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 6 -0.02 -0.01 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 3 6 0.04 -0.04 0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 4 1 0.19 0.29 0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 5 6 -0.02 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 6 1 -0.16 -0.01 -0.30 0.04 0.00 -0.02 -0.01 0.00 -0.02 7 1 0.18 -0.30 0.16 0.00 0.01 -0.01 0.00 0.01 0.00 8 1 -0.16 0.02 -0.30 0.04 0.00 -0.02 0.01 0.00 0.02 9 1 -0.18 0.42 -0.12 0.04 0.02 -0.01 -0.01 -0.02 0.01 10 1 -0.19 -0.42 -0.12 0.04 -0.02 -0.01 0.01 -0.02 -0.01 11 6 -0.01 0.00 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 12 1 0.02 -0.01 0.00 0.10 -0.44 0.22 0.15 -0.41 0.26 13 6 -0.01 0.00 0.00 0.00 0.04 0.00 0.01 0.07 0.00 14 1 0.03 0.00 -0.02 -0.08 0.43 -0.23 0.07 -0.39 0.28 15 1 0.02 0.01 0.00 0.11 0.44 0.22 -0.16 -0.40 -0.26 16 1 0.03 0.00 -0.02 -0.09 -0.43 -0.23 -0.08 -0.39 -0.29 28 29 30 A A A Frequencies -- 1328.2456 1388.6833 1443.9500 Red. masses -- 1.1035 2.1695 3.9012 Frc consts -- 1.1470 2.4650 4.7924 IR Inten -- 9.6659 15.5491 1.3716 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.03 -0.07 -0.12 -0.06 0.05 -0.21 0.04 2 6 0.03 -0.02 0.03 0.10 -0.07 0.12 0.03 0.08 -0.06 3 6 -0.02 -0.03 -0.03 -0.07 0.12 -0.06 0.05 0.21 0.04 4 1 0.06 0.17 0.05 -0.15 -0.18 -0.18 -0.09 -0.03 0.02 5 6 -0.03 -0.02 -0.03 0.10 0.07 0.12 0.03 -0.08 -0.06 6 1 0.26 -0.01 0.42 -0.25 0.07 -0.41 -0.24 -0.02 -0.05 7 1 -0.05 0.17 -0.05 -0.15 0.18 -0.18 -0.09 0.03 0.02 8 1 -0.26 0.00 -0.42 -0.25 -0.06 -0.41 -0.24 0.02 -0.05 9 1 -0.14 0.44 -0.09 0.00 0.32 -0.01 -0.25 -0.08 0.09 10 1 0.15 0.43 0.09 -0.01 -0.32 -0.01 -0.25 0.08 0.09 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 6 0.00 0.00 0.00 0.02 0.04 -0.01 -0.07 -0.25 0.03 14 1 0.00 0.00 0.01 -0.05 -0.02 0.08 0.14 0.04 -0.31 15 1 0.00 -0.02 -0.01 -0.08 -0.03 -0.02 0.30 0.05 0.12 16 1 0.00 0.00 -0.01 -0.05 0.02 0.08 0.14 -0.04 -0.31 31 32 33 A A A Frequencies -- 1605.8246 1609.8182 2704.6623 Red. masses -- 8.9416 7.0542 1.0872 Frc consts -- 13.5851 10.7709 4.6858 IR Inten -- 1.5972 0.1702 0.7460 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.33 -0.11 -0.25 0.23 -0.24 0.00 0.00 0.00 2 6 0.11 -0.14 0.12 0.20 -0.19 0.21 0.00 -0.01 -0.01 3 6 -0.16 -0.36 -0.14 0.24 0.19 0.23 0.00 0.00 0.00 4 1 0.02 0.00 -0.07 -0.08 -0.37 -0.01 0.02 -0.02 0.03 5 6 0.13 0.16 0.14 -0.19 -0.18 -0.20 0.00 -0.01 0.01 6 1 0.05 0.10 0.04 0.02 -0.15 0.09 0.01 0.09 0.00 7 1 0.01 0.05 -0.07 0.08 -0.37 0.00 -0.02 -0.02 -0.03 8 1 0.05 -0.08 0.05 -0.02 -0.16 -0.09 -0.01 0.08 0.00 9 1 0.11 0.12 0.01 0.10 0.17 0.09 0.05 0.04 0.13 10 1 0.12 -0.15 0.02 -0.09 0.16 -0.09 -0.05 0.05 -0.14 11 6 0.01 0.39 0.00 0.01 0.03 -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 6 0.01 -0.39 -0.01 -0.01 -0.01 0.01 -0.02 0.00 -0.05 14 1 -0.11 0.01 -0.18 0.05 -0.03 -0.03 0.24 0.27 0.33 15 1 0.08 0.00 0.19 0.01 -0.02 -0.01 0.06 -0.26 0.39 16 1 -0.10 0.00 -0.18 -0.06 -0.03 0.01 -0.23 0.27 -0.33 34 35 36 A A A Frequencies -- 2708.6676 2711.7258 2735.7911 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7089 4.7168 4.8808 IR Inten -- 26.4793 9.9996 86.9696 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 6 0.01 0.04 0.04 -0.01 -0.04 -0.04 0.00 0.00 0.00 3 6 -0.01 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 4 1 0.09 -0.08 0.12 0.10 -0.09 0.13 0.02 -0.02 0.02 5 6 0.01 -0.04 0.04 0.01 -0.04 0.04 0.00 0.00 0.00 6 1 0.06 0.36 -0.01 0.05 0.36 -0.01 0.01 0.06 0.00 7 1 0.09 0.08 0.11 -0.11 -0.10 -0.14 0.02 0.02 0.02 8 1 0.05 -0.35 -0.01 -0.05 0.38 0.02 0.01 -0.06 0.00 9 1 -0.18 -0.16 -0.51 0.17 0.16 0.50 -0.01 -0.01 -0.03 10 1 -0.18 0.17 -0.54 -0.16 0.15 -0.47 -0.01 0.01 -0.03 11 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.03 0.00 0.06 12 1 0.01 0.02 0.03 0.02 0.07 0.10 -0.07 -0.27 -0.39 13 6 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.06 14 1 0.02 0.03 0.04 -0.06 -0.07 -0.09 -0.24 -0.28 -0.34 15 1 0.00 -0.01 0.01 -0.01 0.07 -0.10 -0.06 0.27 -0.39 16 1 0.03 -0.04 0.05 0.06 -0.07 0.08 -0.24 0.29 -0.35 37 38 39 A A A Frequencies -- 2752.0906 2758.4260 2762.5834 Red. masses -- 1.0730 1.0529 1.0517 Frc consts -- 4.7882 4.7201 4.7291 IR Inten -- 65.7926 90.5436 28.5174 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 6 0.00 0.02 0.01 0.00 0.02 0.00 0.01 -0.03 0.02 3 6 -0.03 0.03 -0.03 0.01 -0.01 0.02 0.00 0.00 0.00 4 1 0.36 -0.32 0.46 -0.16 0.14 -0.20 0.03 -0.03 0.04 5 6 0.00 0.02 -0.01 0.00 -0.02 0.00 -0.01 -0.03 -0.02 6 1 -0.02 -0.16 0.01 0.04 0.29 -0.03 0.06 0.50 -0.05 7 1 -0.37 -0.32 -0.47 -0.16 -0.14 -0.20 0.00 0.00 0.00 8 1 0.02 -0.16 -0.01 0.03 -0.27 -0.03 -0.05 0.49 0.05 9 1 -0.04 -0.03 -0.11 0.02 0.03 0.06 -0.10 -0.12 -0.31 10 1 0.04 -0.03 0.11 0.02 -0.04 0.08 0.11 -0.13 0.33 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 0.35 -0.04 -0.13 -0.22 13 6 0.00 0.00 0.00 0.01 0.03 -0.01 0.01 0.02 0.00 14 1 -0.01 -0.01 -0.02 -0.19 -0.20 -0.28 -0.11 -0.11 -0.16 15 1 0.01 -0.02 0.04 0.07 -0.22 0.36 0.04 -0.13 0.21 16 1 0.01 -0.01 0.02 -0.18 0.19 -0.27 0.11 -0.12 0.16 40 41 42 A A A Frequencies -- 2763.7533 2771.6598 2774.1287 Red. masses -- 1.0706 1.0500 1.0525 Frc consts -- 4.8180 4.7523 4.7721 IR Inten -- 118.0373 24.8267 140.8325 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 6 -0.01 0.00 -0.02 -0.01 0.03 -0.02 0.01 -0.02 0.01 3 6 -0.03 0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 4 1 0.33 -0.29 0.42 -0.03 0.03 -0.04 0.04 -0.04 0.05 5 6 -0.01 0.00 -0.01 -0.01 -0.03 -0.02 -0.01 -0.01 -0.01 6 1 0.01 0.08 -0.01 0.06 0.52 -0.05 0.03 0.24 -0.03 7 1 0.34 0.29 0.42 -0.04 -0.03 -0.05 -0.04 -0.03 -0.05 8 1 0.01 -0.12 -0.02 0.05 -0.50 -0.05 -0.03 0.28 0.03 9 1 0.07 0.07 0.21 0.09 0.11 0.29 -0.07 -0.08 -0.20 10 1 0.06 -0.06 0.19 0.09 -0.12 0.30 0.06 -0.07 0.17 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 -0.03 -0.10 -0.18 0.07 0.23 0.38 13 6 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.04 0.00 14 1 -0.07 -0.07 -0.10 0.14 0.14 0.19 0.20 0.21 0.30 15 1 0.03 -0.09 0.16 -0.04 0.13 -0.22 -0.07 0.22 -0.36 16 1 -0.08 0.08 -0.11 0.11 -0.12 0.16 -0.21 0.23 -0.32 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.23549 466.81690 734.90667 X 0.99963 0.00330 0.02685 Y -0.00329 0.99999 -0.00024 Z -0.02685 0.00015 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18554 0.11786 Rotational constants (GHZ): 4.39928 3.86606 2.45574 1 imaginary frequencies ignored. Zero-point vibrational energy 339296.8 (Joules/Mol) 81.09389 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.81 288.76 391.81 510.92 585.38 (Kelvin) 672.58 852.38 952.46 1025.73 1146.41 1241.89 1292.01 1329.73 1333.88 1373.63 1400.69 1490.05 1507.63 1571.19 1572.51 1629.31 1692.58 1795.35 1867.64 1879.26 1905.19 1911.05 1998.00 2077.52 2310.42 2316.17 3891.40 3897.16 3901.56 3936.19 3959.64 3968.75 3974.74 3976.42 3987.80 3991.35 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099768 Sum of electronic and zero-point Energies= 0.242092 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249454 Sum of electronic and thermal Free Energies= 0.212628 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.776 77.506 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.814 11.931 Vibration 1 0.617 1.908 2.735 Vibration 2 0.638 1.839 2.127 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.143 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 0.128869D-45 -45.889851 -105.665287 Total V=0 0.356708D+14 13.552313 31.205355 Vib (Bot) 0.328321D-58 -58.483701 -134.663698 Vib (Bot) 1 0.139906D+01 0.145836 0.335799 Vib (Bot) 2 0.993223D+00 -0.002953 -0.006800 Vib (Bot) 3 0.708837D+00 -0.149454 -0.344129 Vib (Bot) 4 0.517830D+00 -0.285813 -0.658108 Vib (Bot) 5 0.435867D+00 -0.360646 -0.830417 Vib (Bot) 6 0.361598D+00 -0.441775 -1.017223 Vib (Bot) 7 0.254005D+00 -0.595158 -1.370402 Vib (V=0) 0.908790D+01 0.958464 2.206944 Vib (V=0) 1 0.198572D+01 0.297918 0.685981 Vib (V=0) 2 0.161198D+01 0.207359 0.477461 Vib (V=0) 3 0.136744D+01 0.135908 0.312940 Vib (V=0) 4 0.121983D+01 0.086298 0.198707 Vib (V=0) 5 0.116331D+01 0.065696 0.151270 Vib (V=0) 6 0.111705D+01 0.048073 0.110693 Vib (V=0) 7 0.106082D+01 0.025641 0.059042 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134293D+06 5.128052 11.807777 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012752 -0.000079013 -0.000024366 2 6 -0.000048760 0.000023423 0.000005039 3 6 -0.000026155 0.000034928 0.000029563 4 1 0.000000742 -0.000000406 0.000001434 5 6 0.000089523 -0.000012127 -0.000000375 6 1 0.000009070 0.000002520 0.000000026 7 1 -0.000002408 -0.000000733 -0.000000943 8 1 0.000025800 0.000013783 0.000007954 9 1 -0.000001993 -0.000000104 -0.000003631 10 1 -0.000013320 -0.000005120 -0.000017366 11 6 0.000039395 -0.000022890 0.000017735 12 1 -0.000005169 0.000000926 -0.000003587 13 6 -0.000066190 0.000038090 -0.000012550 14 1 -0.000000074 0.000005488 -0.000009636 15 1 0.000005833 0.000003068 0.000011686 16 1 -0.000019046 -0.000001833 -0.000000983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089523 RMS 0.000025626 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047975 RMS 0.000010864 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 --- -0.09120 0.00164 0.00617 0.00754 0.01017 Eigenvalues --- 0.01231 0.01520 0.01631 0.01864 0.02015 Eigenvalues --- 0.02121 0.02503 0.02570 0.02874 0.03190 Eigenvalues --- 0.03909 0.04280 0.04495 0.04596 0.05587 Eigenvalues --- 0.06030 0.06099 0.06876 0.08285 0.09889 Eigenvalues --- 0.10820 0.10936 0.12412 0.21574 0.22378 Eigenvalues --- 0.24862 0.26007 0.26487 0.26986 0.27080 Eigenvalues --- 0.27195 0.27698 0.27826 0.39925 0.54363 Eigenvalues --- 0.55813 0.63928 Eigenvectors required to have negative eigenvalues: R6 R11 D2 D5 D18 1 -0.56857 -0.51796 0.21214 0.19253 -0.17162 A17 R2 D21 R16 R1 1 -0.16763 -0.15591 -0.15377 0.15359 0.13761 Angle between quadratic step and forces= 63.16 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00056772 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60711 0.00004 0.00000 0.00027 0.00027 2.60738 R2 2.66679 -0.00005 0.00000 -0.00018 -0.00018 2.66661 R3 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 R4 2.04443 0.00001 0.00000 0.00010 0.00010 2.04454 R5 2.05135 0.00000 0.00000 0.00005 0.00005 2.05141 R6 3.99933 0.00000 0.00000 -0.00306 -0.00306 3.99627 R7 2.05912 0.00000 0.00000 0.00006 0.00006 2.05918 R8 2.60757 -0.00004 0.00000 -0.00019 -0.00019 2.60738 R9 2.04460 0.00000 0.00000 -0.00007 -0.00007 2.04454 R10 2.05154 0.00000 0.00000 -0.00013 -0.00013 2.05141 R11 3.99338 0.00004 0.00000 0.00288 0.00288 3.99625 R12 4.40964 0.00000 0.00000 -0.00126 -0.00126 4.40838 R13 4.40801 0.00000 0.00000 0.00038 0.00038 4.40838 R14 4.30041 0.00000 0.00000 -0.00054 -0.00054 4.29987 R15 2.04710 0.00000 0.00000 0.00010 0.00010 2.04720 R16 2.61112 -0.00002 0.00000 0.00003 0.00003 2.61114 R17 2.04606 0.00001 0.00000 0.00013 0.00013 2.04619 R18 2.04632 -0.00001 0.00000 -0.00013 -0.00013 2.04619 R19 2.04731 -0.00001 0.00000 -0.00012 -0.00012 2.04720 A1 2.10680 0.00001 0.00000 0.00005 0.00005 2.10684 A2 2.09696 0.00000 0.00000 -0.00011 -0.00011 2.09686 A3 2.06540 0.00000 0.00000 0.00005 0.00005 2.06545 A4 2.11145 0.00000 0.00000 -0.00032 -0.00032 2.11113 A5 2.12543 0.00000 0.00000 -0.00022 -0.00022 2.12521 A6 1.74348 0.00000 0.00000 0.00053 0.00053 1.74401 A7 1.97869 0.00000 0.00000 -0.00007 -0.00007 1.97862 A8 1.78104 0.00002 0.00000 0.00030 0.00030 1.78134 A9 2.06551 0.00000 0.00000 -0.00005 -0.00005 2.06545 A10 2.10666 0.00001 0.00000 0.00018 0.00018 2.10684 A11 2.09694 -0.00001 0.00000 -0.00009 -0.00009 2.09686 A12 2.11104 -0.00001 0.00000 0.00008 0.00008 2.11113 A13 2.12486 0.00001 0.00000 0.00034 0.00034 2.12521 A14 1.74455 0.00000 0.00000 -0.00054 -0.00054 1.74401 A15 1.97856 0.00000 0.00000 0.00005 0.00005 1.97862 A16 1.78087 0.00001 0.00000 0.00047 0.00047 1.78134 A17 1.41861 0.00002 0.00000 0.00133 0.00133 1.41994 A18 1.57139 0.00000 0.00000 0.00070 0.00070 1.57208 A19 1.91766 0.00000 0.00000 0.00024 0.00024 1.91790 A20 1.56319 0.00000 0.00000 0.00081 0.00081 1.56401 A21 2.04206 0.00000 0.00000 0.00090 0.00090 2.04296 A22 1.72115 0.00001 0.00000 -0.00002 -0.00002 1.72113 A23 1.28153 0.00000 0.00000 0.00082 0.00082 1.28235 A24 2.10596 -0.00001 0.00000 -0.00022 -0.00022 2.10574 A25 1.99342 0.00000 0.00000 -0.00018 -0.00018 1.99325 A26 2.11044 0.00000 0.00000 -0.00031 -0.00031 2.11013 A27 1.91803 0.00000 0.00000 -0.00013 -0.00013 1.91790 A28 1.56424 0.00000 0.00000 -0.00024 -0.00024 1.56401 A29 1.57297 0.00000 0.00000 -0.00088 -0.00088 1.57209 A30 1.72089 0.00000 0.00000 0.00024 0.00024 1.72113 A31 2.04401 -0.00001 0.00000 -0.00104 -0.00104 2.04297 A32 2.10994 0.00001 0.00000 0.00019 0.00019 2.11013 A33 2.10554 0.00000 0.00000 0.00020 0.00020 2.10574 A34 1.99313 0.00000 0.00000 0.00011 0.00011 1.99325 D1 -2.97046 -0.00002 0.00000 -0.00113 -0.00113 -2.97159 D2 0.58357 -0.00001 0.00000 0.00068 0.00068 0.58425 D3 -1.04016 0.00000 0.00000 -0.00052 -0.00052 -1.04069 D4 -0.01101 -0.00002 0.00000 -0.00118 -0.00118 -0.01219 D5 -2.74016 0.00000 0.00000 0.00063 0.00063 -2.73953 D6 1.91929 0.00000 0.00000 -0.00057 -0.00057 1.91872 D7 2.96266 0.00000 0.00000 -0.00005 -0.00005 2.96261 D8 0.00028 0.00000 0.00000 -0.00028 -0.00028 0.00000 D9 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D10 -2.96240 0.00000 0.00000 -0.00022 -0.00022 -2.96261 D11 -1.23569 -0.00001 0.00000 0.00020 0.00020 -1.23549 D12 0.90850 -0.00001 0.00000 0.00032 0.00032 0.90882 D13 3.05406 -0.00001 0.00000 0.00038 0.00038 3.05444 D14 0.94338 0.00000 0.00000 0.00016 0.00016 0.94354 D15 3.08757 -0.00001 0.00000 0.00028 0.00028 3.08785 D16 -1.05005 -0.00001 0.00000 0.00034 0.00034 -1.04971 D17 2.97213 0.00000 0.00000 -0.00054 -0.00054 2.97159 D18 -0.58511 0.00001 0.00000 0.00085 0.00085 -0.58425 D19 1.04147 -0.00001 0.00000 -0.00078 -0.00078 1.04069 D20 0.01297 0.00000 0.00000 -0.00078 -0.00078 0.01219 D21 2.73892 0.00001 0.00000 0.00061 0.00061 2.73953 D22 -1.91770 -0.00001 0.00000 -0.00102 -0.00102 -1.91871 D23 2.14373 -0.00001 0.00000 -0.00159 -0.00159 2.14214 D24 -1.38463 0.00000 0.00000 -0.00030 -0.00030 -1.38493 D25 -0.90946 0.00000 0.00000 0.00063 0.00063 -0.90882 D26 -3.05501 0.00000 0.00000 0.00056 0.00056 -3.05445 D27 1.23505 0.00000 0.00000 0.00044 0.00044 1.23549 D28 -3.08843 0.00000 0.00000 0.00058 0.00058 -3.08786 D29 1.04920 0.00000 0.00000 0.00050 0.00050 1.04971 D30 -0.94392 0.00000 0.00000 0.00038 0.00038 -0.94354 D31 2.15246 0.00000 0.00000 0.00058 0.00058 2.15304 D32 0.00048 0.00000 0.00000 -0.00048 -0.00048 0.00000 D33 0.45720 0.00000 0.00000 -0.00042 -0.00042 0.45678 D34 1.78120 0.00000 0.00000 -0.00077 -0.00077 1.78043 D35 -1.78910 0.00000 0.00000 0.00063 0.00063 -1.78847 D36 -0.45620 0.00000 0.00000 -0.00058 -0.00058 -0.45678 D37 0.00052 0.00000 0.00000 -0.00052 -0.00052 0.00000 D38 1.32453 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13,0.00000037,-0.00000907,-0.00000252,-0.00000003,0.00000241,0.0000007 3,0.00000094,-0.00002580,-0.00001378,-0.00000795,0.00000199,0.00000010 ,0.00000363,0.00001332,0.00000512,0.00001737,-0.00003939,0.00002289,-0 .00001773,0.00000517,-0.00000093,0.00000359,0.00006619,-0.00003809,0.0 0001255,0.00000007,-0.00000549,0.00000964,-0.00000583,-0.00000307,-0.0 0001169,0.00001905,0.00000183,0.00000098|||@ ON THE SURVIVAL OF THE FITTEST - "STRONG REPRESENTATIVES FROM EACH PAST ERA THRIVE TODAY, SUCH AS PROGRAMMING IN THE THIRTY YEAR OLD LANGUAGE KNOWN AS FORTRAN, AND EVEN IN THE ANCIENT SCRIPT KNOWN AS DIRECT MACHINE CODE. SOME PEOPLE MIGHT LOOK ON SUCH RELICS AS LIVING FOSSILS; OTHERS WOULD POINT OUT THAT EVEN A VERY OLD SPECIES MIGHT STILL BE FILLING A PARTICULAR ECOLOGICAL NICHE." -- ALAN KAY, SCI.AM. SEPTEMBER 1984 Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 09:38:49 2018.