Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6088. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp16 15_ex1_motransitionstate.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.28755 1.8315 0. H -3.81531 2.38725 0.76489 H -3.12416 2.38395 -0.91745 C -3.28685 0.44974 -0.00015 H -3.81412 -0.10672 0.76455 H -3.12283 -0.10232 -0.91772 C -0.57019 0.43621 -0.03113 H 0.01621 -0.08086 -0.79017 C -0.57085 1.84731 -0.03119 H 0.01506 2.36487 -0.79028 C -1.45172 2.55164 0.76366 C -1.45046 -0.26885 0.76371 H -1.56589 3.622 0.65485 H -1.76699 2.18148 1.73425 H -1.76617 0.10107 1.73423 H -1.56364 -1.33932 0.65495 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.287546 1.831502 0.000000 2 1 0 -3.815307 2.387250 0.764892 3 1 0 -3.124158 2.383950 -0.917451 4 6 0 -3.286855 0.449742 -0.000152 5 1 0 -3.814124 -0.106720 0.764551 6 1 0 -3.122829 -0.102316 -0.917722 7 6 0 -0.570195 0.436212 -0.031132 8 1 0 0.016214 -0.080855 -0.790174 9 6 0 -0.570849 1.847315 -0.031193 10 1 0 0.015064 2.364868 -0.790283 11 6 0 -1.451722 2.551637 0.763663 12 6 0 -1.450459 -0.268850 0.763709 13 1 0 -1.565886 3.622001 0.654854 14 1 0 -1.766989 2.181484 1.734249 15 1 0 -1.766172 0.101069 1.734231 16 1 0 -1.563641 -1.339322 0.654949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082796 0.000000 3 H 1.083333 1.818784 0.000000 4 C 1.381760 2.149067 2.146874 0.000000 5 H 2.149076 2.493970 3.083605 1.082790 0.000000 6 H 2.146858 3.083611 2.486266 1.083332 1.818777 7 C 3.054799 3.869232 3.331962 2.716870 3.383927 8 H 3.898245 4.815633 3.994171 3.437431 4.133924 9 C 2.716922 3.384049 2.755507 3.054646 3.869146 10 H 3.437479 4.134104 3.141855 3.898036 4.815489 11 C 2.114716 2.369295 2.377247 2.892938 3.556375 12 C 2.893029 3.556315 3.558780 2.114760 2.369219 13 H 2.568819 2.568387 2.536361 3.667969 4.355453 14 H 2.332852 2.275434 2.985701 2.883933 3.219775 15 H 2.883840 3.219502 3.753277 2.332838 2.275426 16 H 3.668096 4.355390 4.332483 2.568925 2.568267 6 7 8 9 10 6 H 0.000000 7 C 2.755357 0.000000 8 H 3.141707 1.089669 0.000000 9 C 3.331606 1.411103 2.153726 0.000000 10 H 3.993696 2.153730 2.445723 1.089666 0.000000 11 C 3.558528 2.425657 3.391056 1.379784 2.145016 12 C 2.377344 1.379764 2.145000 2.425642 3.391035 13 H 4.332159 3.407525 4.278117 2.147154 2.483588 14 H 3.753265 2.755877 3.830235 2.158519 3.095578 15 H 2.985756 2.158515 3.095580 2.755884 3.830243 16 H 2.536641 2.147129 2.483558 3.407504 4.278087 11 12 13 14 15 11 C 0.000000 12 C 2.820487 0.000000 13 H 1.081920 3.894085 0.000000 14 H 1.085561 2.654482 1.811250 0.000000 15 H 2.654461 1.085554 3.688107 2.080415 0.000000 16 H 3.894086 1.081919 4.961324 3.688131 1.811241 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 -1.456817 0.690267 -0.253945 2 1 0 -1.984578 1.246014 0.510947 3 1 0 -1.293429 1.242715 -1.171396 4 6 0 -1.456124 -0.691493 -0.254097 5 1 0 -1.983393 -1.247956 0.510606 6 1 0 -1.292098 -1.243551 -1.171667 7 6 0 1.260536 -0.705021 -0.285077 8 1 0 1.846945 -1.222087 -1.044119 9 6 0 1.259880 0.706082 -0.285138 10 1 0 1.845793 1.223636 -1.044228 11 6 0 0.379007 1.410403 0.509718 12 6 0 0.380272 -1.410084 0.509764 13 1 0 0.264842 2.480767 0.400909 14 1 0 0.063740 1.040250 1.480304 15 1 0 0.064559 -1.040165 1.480286 16 1 0 0.267091 -2.480556 0.401004 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991445 3.8661992 2.4556841 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.752984276327 1.304415286762 -0.479886338492 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -3.750308975675 2.354625907556 0.965550062744 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -2.444226643042 2.348390987463 -2.213617468834 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -2.751676124194 -1.306732693438 -0.480173576864 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -3.748069185609 -2.358294374062 0.964905666132 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 -2.441710966071 -2.349970843779 -2.214129584616 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 13 - 16 2.382067294993 -1.332296065008 -0.538717292461 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 17 - 17 3.490220586758 -2.309410089454 -1.973098795818 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 18 - 21 2.380829012793 1.334302149171 -0.538832565755 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 22 - 22 3.488043239758 2.312336575487 -1.973304775967 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 0.716219086379 2.665276339534 0.963227589326 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 C12 Shell 12 SP 6 bf 27 - 30 0.718610610177 -2.664671649679 0.963314516728 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 31 - 31 0.500478570679 4.687970967757 0.757608378533 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 H14 Shell 14 S 6 bf 32 - 32 0.120451427541 1.965788005770 2.797369317739 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 0.121998874085 -1.965626585585 2.797335302669 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 0.504729448653 -4.687570755205 0.757787902516 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 144.0471211367 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) = 0.112860181824 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 1.0054 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50174 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80596 -0.75184 1 1 C 1S 0.27703 0.50620 0.11930 -0.12798 0.40901 2 1PX 0.04596 -0.04477 0.03279 0.05734 -0.03709 3 1PY -0.06284 -0.14403 0.08520 0.08318 0.27842 4 1PZ 0.01255 -0.00511 0.01093 0.06220 -0.00316 5 2 H 1S 0.11320 0.21069 0.07930 -0.01903 0.28971 6 3 H 1S 0.11892 0.19664 0.08206 -0.05939 0.27196 7 4 C 1S 0.27704 0.50617 -0.11941 -0.12803 -0.40900 8 1PX 0.04590 -0.04492 -0.03285 0.05741 0.03680 9 1PY 0.06287 0.14401 0.08514 -0.08310 0.27846 10 1PZ 0.01257 -0.00508 -0.01092 0.06219 0.00322 11 5 H 1S 0.11321 0.21068 -0.07936 -0.01905 -0.28971 12 6 H 1S 0.11893 0.19662 -0.08209 -0.05944 -0.27195 13 7 C 1S 0.42078 -0.30405 -0.28779 -0.26961 0.18321 14 1PX -0.08922 -0.01581 0.08302 -0.14979 0.01610 15 1PY 0.06847 -0.06942 0.20470 -0.20401 -0.12112 16 1PZ 0.05900 -0.01162 -0.06470 0.17740 0.00870 17 8 H 1S 0.13872 -0.12364 -0.13517 -0.18305 0.11912 18 9 C 1S 0.42076 -0.30398 0.28789 -0.26963 -0.18317 19 1PX -0.08914 -0.01589 -0.08319 -0.14997 -0.01596 20 1PY -0.06856 0.06946 0.20461 0.20388 -0.12115 21 1PZ 0.05900 -0.01161 0.06470 0.17738 -0.00872 22 10 H 1S 0.13872 -0.12361 0.13521 -0.18306 -0.11909 23 11 C 1S 0.34935 -0.08925 0.47060 0.36867 -0.04136 24 1PX 0.04151 -0.11784 0.05604 -0.05851 -0.16478 25 1PY -0.09844 0.03977 0.01114 0.08492 0.02300 26 1PZ -0.05784 0.03546 -0.05757 0.12103 0.05068 27 12 C 1S 0.34937 -0.08937 -0.47056 0.36868 0.04132 28 1PX 0.04143 -0.11782 -0.05602 -0.05843 0.16477 29 1PY 0.09848 -0.03987 0.01111 -0.08496 0.02314 30 1PZ -0.05785 0.03548 0.05756 0.12103 -0.05068 31 13 H 1S 0.12144 -0.01626 0.22681 0.21652 0.00734 32 14 H 1S 0.16153 -0.00774 0.17525 0.23629 0.03394 33 15 H 1S 0.16154 -0.00777 -0.17523 0.23629 -0.03397 34 16 H 1S 0.12145 -0.01632 -0.22680 0.21652 -0.00735 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 1 1 C 1S 0.14378 -0.01034 -0.00305 -0.02074 0.02208 2 1PX -0.03189 0.00564 -0.20023 0.10976 0.11595 3 1PY 0.09363 -0.09573 0.04450 0.19081 -0.56135 4 1PZ -0.04968 0.13626 0.42618 -0.22201 -0.02993 5 2 H 1S 0.07766 0.02117 0.28216 -0.07459 -0.25519 6 3 H 1S 0.12471 -0.11913 -0.24209 0.19872 -0.17010 7 4 C 1S -0.14378 -0.01035 -0.00304 -0.02074 0.02208 8 1PX 0.03176 0.00556 -0.20021 0.10995 0.11539 9 1PY 0.09367 0.09571 -0.04481 -0.19065 0.56147 10 1PZ 0.04975 0.13626 0.42616 -0.22203 -0.02983 11 5 H 1S -0.07763 0.02115 0.28217 -0.07458 -0.25521 12 6 H 1S -0.12475 -0.11912 -0.24209 0.19872 -0.17007 13 7 C 1S -0.28060 -0.00136 0.02507 -0.01990 -0.01978 14 1PX -0.07053 -0.13036 0.20764 0.18636 0.14033 15 1PY 0.16662 0.29718 0.03810 0.28617 -0.05527 16 1PZ 0.11740 0.23163 -0.13232 -0.16014 -0.07085 17 8 H 1S -0.25961 -0.24391 0.13831 0.04723 0.10226 18 9 C 1S 0.28062 -0.00139 0.02505 -0.01990 -0.01977 19 1PX 0.07038 -0.13009 0.20766 0.18663 0.14020 20 1PY 0.16665 -0.29729 -0.03793 -0.28601 0.05539 21 1PZ -0.11742 0.23167 -0.13229 -0.16013 -0.07078 22 10 H 1S 0.25962 -0.24393 0.13828 0.04723 0.10219 23 11 C 1S -0.23981 -0.06010 -0.00921 -0.00423 0.02879 24 1PX 0.14992 -0.01533 -0.08313 -0.24091 -0.00971 25 1PY -0.11912 -0.34623 0.09868 0.04809 0.04894 26 1PZ -0.25302 0.15537 0.15885 0.30684 0.14784 27 12 C 1S 0.23980 -0.06011 -0.00924 -0.00421 0.02876 28 1PX -0.14985 -0.01565 -0.08307 -0.24089 -0.00969 29 1PY -0.11923 0.34624 -0.09875 -0.04825 -0.04912 30 1PZ 0.25304 0.15533 0.15880 0.30686 0.14783 31 13 H 1S -0.18743 -0.26313 0.05771 0.03528 0.03382 32 14 H 1S -0.24392 0.14806 0.10465 0.23685 0.10529 33 15 H 1S 0.24393 0.14805 0.10461 0.23689 0.10524 34 16 H 1S 0.18742 -0.26314 0.05771 0.03525 0.03395 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46229 -0.46105 -0.44022 -0.42925 1 1 C 1S -0.02235 0.01004 -0.00108 0.00357 -0.00033 2 1PX 0.00029 -0.30315 -0.11937 -0.16835 0.15857 3 1PY -0.00364 0.03407 -0.00188 -0.10872 -0.00085 4 1PZ -0.04543 -0.18978 0.26968 -0.04935 -0.37576 5 2 H 1S -0.03500 0.02483 0.20546 -0.00888 -0.28240 6 3 H 1S 0.02441 0.09188 -0.19971 -0.03127 0.27943 7 4 C 1S 0.02236 0.01005 0.00110 0.00358 0.00033 8 1PX -0.00024 -0.30331 0.11897 -0.16849 -0.15851 9 1PY -0.00342 -0.03433 -0.00179 0.10856 -0.00109 10 1PZ 0.04548 -0.18933 -0.26997 -0.04924 0.37578 11 5 H 1S 0.03492 0.02519 -0.20542 -0.00880 0.28238 12 6 H 1S -0.02452 0.09153 0.19987 -0.03134 -0.27944 13 7 C 1S 0.06366 0.02314 -0.06557 0.04695 -0.02029 14 1PX -0.14278 0.28491 -0.25095 0.04212 -0.14719 15 1PY 0.00399 -0.18471 0.02510 0.38710 -0.00551 16 1PZ 0.20132 0.27604 0.20687 0.19848 0.13750 17 8 H 1S -0.12694 0.05467 -0.27253 -0.22255 -0.16186 18 9 C 1S -0.06367 0.02303 0.06558 0.04697 0.02027 19 1PX 0.14280 0.28437 0.25137 0.04262 0.14713 20 1PY 0.00413 0.18496 0.02571 -0.38705 -0.00525 21 1PZ -0.20137 0.27631 -0.20650 0.19839 -0.13764 22 10 H 1S 0.12698 0.05427 0.27268 -0.22241 0.16195 23 11 C 1S -0.05074 -0.00699 -0.05268 0.00572 -0.01051 24 1PX -0.08772 0.31303 -0.11355 0.07407 -0.10599 25 1PY 0.48466 -0.04620 -0.01154 0.32993 -0.05703 26 1PZ -0.11759 0.22602 0.29492 -0.03725 0.23677 27 12 C 1S 0.05075 -0.00706 0.05267 0.00574 0.01051 28 1PX 0.08726 0.31281 0.11406 0.07444 0.10597 29 1PY 0.48473 0.04655 -0.01132 -0.32989 -0.05679 30 1PZ 0.11759 0.22649 -0.29452 -0.03741 -0.23676 31 13 H 1S 0.34735 -0.08491 -0.05391 0.26967 -0.06263 32 14 H 1S -0.18668 0.09111 0.20057 -0.15842 0.18455 33 15 H 1S 0.18669 0.09142 -0.20037 -0.15855 -0.18448 34 16 H 1S -0.34734 -0.08501 0.05371 0.26970 0.06251 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03067 0.09826 1 1 C 1S -0.02543 0.07516 0.04534 0.07011 -0.05848 2 1PX 0.21886 0.47687 0.21398 0.48717 -0.34846 3 1PY -0.02241 0.10025 0.04223 0.07051 -0.05646 4 1PZ 0.10931 0.18558 0.09080 0.19702 -0.14647 5 2 H 1S -0.05215 0.01017 0.04855 -0.04304 -0.00081 6 3 H 1S -0.07563 0.02365 0.04276 -0.03127 0.00195 7 4 C 1S 0.02570 0.07507 0.04537 -0.07010 0.05847 8 1PX -0.21705 0.47776 0.21423 -0.48715 0.34848 9 1PY -0.02300 -0.09973 -0.04206 0.07005 -0.05615 10 1PZ -0.10861 0.18602 0.09091 -0.19701 0.14649 11 5 H 1S 0.05221 0.01000 0.04855 0.04307 0.00079 12 6 H 1S 0.07571 0.02335 0.04272 0.03127 -0.00194 13 7 C 1S -0.00047 0.00637 -0.00425 -0.01677 -0.05368 14 1PX 0.20725 0.34141 -0.22886 -0.34369 -0.30369 15 1PY -0.03521 -0.02159 0.04723 0.00912 0.00274 16 1PZ 0.25468 0.29615 -0.20898 -0.29254 -0.29853 17 8 H 1S -0.05374 -0.00656 -0.03355 0.01096 0.00101 18 9 C 1S 0.00050 0.00636 -0.00425 0.01677 0.05366 19 1PX -0.20594 0.34219 -0.22895 0.34359 0.30371 20 1PY -0.03534 0.02207 -0.04746 0.00944 0.00304 21 1PZ -0.25356 0.29709 -0.20908 0.29244 0.29852 22 10 H 1S 0.05372 -0.00674 -0.03355 -0.01098 -0.00100 23 11 C 1S 0.05745 -0.04458 -0.08129 -0.01822 0.04926 24 1PX -0.46788 0.03608 0.47977 -0.03013 -0.34794 25 1PY -0.16020 0.03856 0.14490 0.00644 -0.09837 26 1PZ -0.26445 -0.04201 0.28361 -0.02146 -0.17990 27 12 C 1S -0.05761 -0.04435 -0.08129 0.01819 -0.04925 28 1PX 0.46814 0.03437 0.47987 0.03034 0.34800 29 1PY -0.15990 -0.03794 -0.14445 0.00641 -0.09803 30 1PZ 0.26434 -0.04300 0.28366 0.02159 0.17992 31 13 H 1S -0.04130 0.00879 0.00709 -0.00186 0.02128 32 14 H 1S 0.00643 -0.09706 0.01204 -0.07275 -0.01734 33 15 H 1S -0.00680 -0.09703 0.01201 0.07275 0.01733 34 16 H 1S 0.04133 0.00865 0.00709 0.00185 -0.02128 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S -0.01087 0.00309 -0.20509 -0.02550 0.01621 2 1PX -0.00024 0.01142 -0.06895 0.17197 0.00047 3 1PY 0.02359 0.00189 0.62752 -0.01937 0.01622 4 1PZ -0.00049 -0.00453 -0.02482 -0.39941 -0.04769 5 2 H 1S -0.00908 0.00537 -0.16665 0.41194 0.02795 6 3 H 1S -0.00329 -0.00747 -0.16562 -0.36623 -0.06334 7 4 C 1S 0.01088 0.00309 0.20524 -0.02434 0.01621 8 1PX 0.00022 0.01143 0.06733 0.17239 0.00051 9 1PY 0.02359 -0.00183 0.62746 0.02324 -0.01619 10 1PZ 0.00049 -0.00454 0.02726 -0.39920 -0.04770 11 5 H 1S 0.00907 0.00539 0.16426 0.41288 0.02796 12 6 H 1S 0.00328 -0.00746 0.16772 -0.36525 -0.06333 13 7 C 1S 0.14341 0.07212 -0.00629 0.02408 -0.24188 14 1PX 0.05688 -0.29665 0.00664 -0.00115 0.07213 15 1PY 0.56925 -0.06243 -0.03697 -0.01735 0.15072 16 1PZ -0.04739 0.29519 0.00633 0.00460 -0.06965 17 8 H 1S 0.11078 0.31074 -0.01446 -0.02081 0.16610 18 9 C 1S -0.14340 0.07219 0.00616 0.02409 -0.24210 19 1PX -0.05744 -0.29670 -0.00658 -0.00118 0.07244 20 1PY 0.56921 0.06212 -0.03707 0.01712 -0.15069 21 1PZ 0.04738 0.29521 -0.00637 0.00455 -0.06978 22 10 H 1S -0.11074 0.31072 0.01454 -0.02073 0.16611 23 11 C 1S -0.03957 -0.14403 0.02926 -0.01857 0.14547 24 1PX -0.13015 -0.22024 0.00111 -0.00920 0.10963 25 1PY 0.22586 0.08916 0.00182 0.03997 -0.40395 26 1PZ 0.02706 0.31194 0.00554 -0.01830 0.07981 27 12 C 1S 0.03955 -0.14401 -0.02915 -0.01876 0.14532 28 1PX 0.12992 -0.22017 -0.00105 -0.00918 0.10909 29 1PY 0.22597 -0.08936 0.00204 -0.03996 0.40403 30 1PZ -0.02702 0.31190 -0.00546 -0.01830 0.08001 31 13 H 1S -0.24690 0.04559 -0.02651 -0.02831 0.29815 32 14 H 1S 0.07518 -0.20589 -0.01963 0.03857 -0.28603 33 15 H 1S -0.07520 -0.20587 0.01944 0.03866 -0.28615 34 16 H 1S 0.24692 0.04554 0.02666 -0.02814 0.29825 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23496 0.23825 1 1 C 1S 0.00715 -0.08898 0.09923 0.47080 0.02678 2 1PX -0.01920 0.03848 -0.02253 -0.13195 0.00499 3 1PY -0.00771 0.02378 0.06789 -0.03113 -0.04025 4 1PZ -0.00272 -0.01451 -0.01958 0.06231 -0.02912 5 2 H 1S -0.00313 0.07166 -0.07823 -0.40773 0.02322 6 3 H 1S -0.00436 0.03597 -0.10354 -0.25305 -0.01884 7 4 C 1S -0.00716 0.08895 0.09915 -0.47078 -0.02677 8 1PX 0.01919 -0.03850 -0.02246 0.13198 -0.00496 9 1PY -0.00767 0.02375 -0.06792 -0.03101 -0.04027 10 1PZ 0.00279 0.01452 -0.01956 -0.06230 0.02912 11 5 H 1S 0.00309 -0.07165 -0.07820 0.40770 -0.02325 12 6 H 1S 0.00444 -0.03594 -0.10345 0.25304 0.01883 13 7 C 1S 0.35233 -0.34026 -0.00633 -0.07376 -0.15138 14 1PX -0.24866 -0.13163 0.05826 -0.04253 0.07877 15 1PY -0.03132 -0.05536 0.03317 0.00471 -0.28445 16 1PZ 0.17397 0.15569 -0.08049 0.07037 -0.10163 17 8 H 1S -0.04827 0.39981 -0.05171 0.11421 -0.11030 18 9 C 1S -0.35220 0.34023 -0.00617 0.07378 0.15142 19 1PX 0.24859 0.13166 0.05833 0.04252 -0.07850 20 1PY -0.03102 -0.05526 -0.03316 0.00477 -0.28448 21 1PZ -0.17389 -0.15565 -0.08056 -0.07037 0.10165 22 10 H 1S 0.04824 -0.39977 -0.05188 -0.11423 0.11026 23 11 C 1S 0.21333 -0.16689 0.39965 0.00826 0.18658 24 1PX 0.23194 0.01931 -0.04593 0.01075 -0.05105 25 1PY -0.03848 0.11582 0.14271 0.01537 0.36972 26 1PZ -0.34143 -0.15126 0.14481 0.01118 -0.00777 27 12 C 1S -0.21341 0.16677 0.39967 -0.00837 -0.18663 28 1PX -0.23202 -0.01940 -0.04580 -0.01075 0.05070 29 1PY -0.03896 0.11584 -0.14267 0.01539 0.36980 30 1PZ 0.34138 0.15115 0.14482 -0.01121 0.00777 31 13 H 1S -0.14865 -0.00138 -0.38447 -0.00010 -0.43421 32 14 H 1S 0.20149 0.31422 -0.32116 0.00308 -0.02468 33 15 H 1S -0.20134 -0.31408 -0.32122 -0.00300 0.02469 34 16 H 1S 0.14842 0.00148 -0.38443 0.00020 0.43428 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24462 0.24928 1 1 C 1S -0.04503 -0.10797 -0.35908 -0.06475 2 1PX 0.00379 -0.16395 0.05257 -0.01037 3 1PY -0.03319 0.00486 -0.27292 -0.01617 4 1PZ 0.00743 0.45121 0.04697 -0.00113 5 2 H 1S 0.04081 -0.27072 0.33170 0.05591 6 3 H 1S 0.04556 0.42670 0.37377 0.05667 7 4 C 1S -0.04508 0.10719 -0.35935 0.06479 8 1PX 0.00375 0.16410 0.05195 0.01038 9 1PY 0.03319 0.00572 0.27296 -0.01620 10 1PZ 0.00748 -0.45112 0.04801 0.00111 11 5 H 1S 0.04082 0.27146 0.33115 -0.05596 12 6 H 1S 0.04563 -0.42591 0.37471 -0.05672 13 7 C 1S -0.29821 -0.01264 0.01755 -0.06274 14 1PX -0.06818 0.01036 0.03851 -0.19800 15 1PY 0.24341 -0.02369 -0.01491 0.05198 16 1PZ 0.12820 -0.01402 -0.02861 0.26128 17 8 H 1S 0.39639 -0.01096 -0.05126 0.28374 18 9 C 1S -0.29819 0.01265 0.01757 0.06276 19 1PX -0.06799 -0.01025 0.03854 0.19794 20 1PY -0.24349 -0.02369 0.01499 0.05216 21 1PZ 0.12824 0.01396 -0.02868 -0.26129 22 10 H 1S 0.39642 0.01088 -0.05135 -0.28376 23 11 C 1S 0.09241 -0.00104 0.10173 0.31164 24 1PX 0.12653 -0.00470 -0.04618 -0.02341 25 1PY 0.14330 0.02436 -0.01131 -0.08963 26 1PZ -0.22870 -0.01037 0.05693 0.17360 27 12 C 1S 0.09237 0.00131 0.10168 -0.31170 28 1PX 0.12671 0.00458 -0.04619 0.02352 29 1PY -0.14316 0.02436 0.01123 -0.08963 30 1PZ -0.22874 0.01047 0.05687 -0.17360 31 13 H 1S -0.19919 -0.02445 -0.06165 -0.10418 32 14 H 1S 0.17197 0.01582 -0.12837 -0.38436 33 15 H 1S 0.17205 -0.01610 -0.12829 0.38441 34 16 H 1S -0.19914 0.02425 -0.06166 0.10421 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11901 2 1PX -0.01115 1.02286 3 1PY 0.05837 -0.00965 1.02275 4 1PZ 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1S 0.86255 12 6 H 1S -0.01059 0.85614 13 7 C 1S 0.00801 0.00072 1.10056 14 1PX 0.03162 0.02822 0.05279 1.00958 15 1PY -0.00793 -0.00427 -0.02897 -0.02692 0.99306 16 1PZ 0.03353 0.02077 -0.03461 -0.00525 0.02304 17 8 H 1S 0.00015 0.00670 0.56720 0.42568 -0.37990 18 9 C 1S 0.00204 0.00161 0.28490 0.01635 0.48758 19 1PX -0.00865 -0.00247 0.01681 0.36981 0.01407 20 1PY -0.00212 0.00098 -0.48756 -0.01311 -0.64804 21 1PZ -0.00719 -0.00104 0.03090 0.24242 0.01667 22 10 H 1S 0.00247 0.00308 -0.01954 -0.00765 -0.01995 23 11 C 1S 0.00897 0.00882 -0.00277 -0.00708 -0.00749 24 1PX -0.03440 -0.03339 -0.00242 0.00221 -0.02566 25 1PY -0.01419 -0.01342 0.01311 0.01875 0.01552 26 1PZ -0.02080 -0.01841 -0.00890 -0.01477 0.00069 27 12 C 1S -0.00043 0.00666 0.29853 -0.36398 -0.23899 28 1PX -0.02491 -0.01388 0.33389 0.19672 -0.30646 29 1PY 0.00038 0.00271 0.25625 -0.34397 -0.06680 30 1PZ -0.01253 -0.01079 -0.27038 0.51654 0.18101 31 13 H 1S -0.00197 -0.00233 0.04892 0.00305 0.06705 32 14 H 1S 0.00585 0.00253 -0.01653 -0.03881 -0.01710 33 15 H 1S 0.00609 0.00105 0.00167 0.02993 0.00608 34 16 H 1S 0.00681 0.00619 -0.01343 0.01604 0.00252 16 17 18 19 20 16 1PZ 1.05069 17 8 H 1S -0.56411 0.86250 18 9 C 1S 0.03086 -0.01954 1.10057 19 1PX 0.24245 -0.00767 0.05276 1.00954 20 1PY -0.01637 0.01994 0.02901 0.02694 0.99311 21 1PZ 0.31146 -0.01000 -0.03462 -0.00521 -0.02304 22 10 H 1S -0.01000 -0.01510 0.56721 0.42531 0.38025 23 11 C 1S -0.01580 0.03982 0.29853 -0.36419 0.23867 24 1PX -0.02079 0.05912 0.33410 0.19618 0.30674 25 1PY 0.00112 -0.02665 -0.25596 0.34424 -0.06622 26 1PZ -0.01488 -0.02002 -0.27039 0.51667 -0.18055 27 12 C 1S 0.25178 -0.01270 -0.00276 -0.00709 0.00748 28 1PX 0.62761 -0.01419 -0.00241 0.00220 0.02565 29 1PY 0.12802 -0.00702 -0.01311 -0.01877 0.01553 30 1PZ 0.07683 0.02011 -0.00890 -0.01477 -0.00070 31 13 H 1S 0.00971 -0.01274 -0.01343 0.01604 -0.00251 32 14 H 1S -0.03439 0.00759 0.00167 0.02994 -0.00605 33 15 H 1S 0.00069 0.07758 -0.01653 -0.03883 0.01706 34 16 H 1S -0.00266 -0.01991 0.04892 0.00312 -0.06705 21 22 23 24 25 21 1PZ 1.05071 22 10 H 1S -0.56415 0.86250 23 11 C 1S 0.25177 -0.01270 1.12398 24 1PX 0.62770 -0.01419 -0.03120 0.98518 25 1PY -0.12745 0.00701 0.03047 0.00288 1.08813 26 1PZ 0.07677 0.02011 0.03544 -0.02436 -0.04794 27 12 C 1S -0.01580 0.03982 -0.03375 0.04137 0.02948 28 1PX -0.02080 0.05910 0.04140 -0.22932 -0.07236 29 1PY -0.00114 0.02670 -0.02944 0.07212 0.02696 30 1PZ -0.01488 -0.02001 0.01850 -0.12795 -0.04464 31 13 H 1S -0.00266 -0.01991 0.55287 -0.07316 0.80670 32 14 H 1S 0.00069 0.07758 0.55216 -0.24658 -0.30663 33 15 H 1S -0.03439 0.00759 0.00452 -0.00085 -0.01641 34 16 H 1S 0.00972 -0.01274 0.01343 -0.01322 -0.00996 26 27 28 29 30 26 1PZ 1.07115 27 12 C 1S 0.01850 1.12397 28 1PX -0.12795 -0.03117 0.98520 29 1PY 0.04451 -0.03050 -0.00298 1.08813 30 1PZ -0.11508 0.03544 -0.02440 0.04792 1.07115 31 13 H 1S -0.10560 0.01343 -0.01323 0.00995 -0.00218 32 14 H 1S 0.70774 0.00452 -0.00087 0.01641 0.00242 33 15 H 1S 0.00242 0.55216 -0.24693 0.30645 0.70770 34 16 H 1S -0.00218 0.55287 -0.07242 -0.80677 -0.10556 31 32 33 34 31 13 H 1S 0.86534 32 14 H 1S -0.00635 0.85080 33 15 H 1S 0.00060 0.04884 0.85079 34 16 H 1S 0.00219 0.00060 -0.00634 0.86534 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11901 2 1PX 0.00000 1.02286 3 1PY 0.00000 0.00000 1.02275 4 1PZ 0.00000 0.00000 0.00000 1.11572 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86255 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85614 7 4 C 1S 0.00000 1.11901 8 1PX 0.00000 0.00000 1.02284 9 1PY 0.00000 0.00000 0.00000 1.02276 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.11571 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86255 12 6 H 1S 0.00000 0.85614 13 7 C 1S 0.00000 0.00000 1.10056 14 1PX 0.00000 0.00000 0.00000 1.00958 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99306 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.05069 17 8 H 1S 0.00000 0.86250 18 9 C 1S 0.00000 0.00000 1.10057 19 1PX 0.00000 0.00000 0.00000 1.00954 20 1PY 0.00000 0.00000 0.00000 0.00000 0.99311 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PZ 1.05071 22 10 H 1S 0.00000 0.86250 23 11 C 1S 0.00000 0.00000 1.12398 24 1PX 0.00000 0.00000 0.00000 0.98518 25 1PY 0.00000 0.00000 0.00000 0.00000 1.08813 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.07115 27 12 C 1S 0.00000 1.12397 28 1PX 0.00000 0.00000 0.98520 29 1PY 0.00000 0.00000 0.00000 1.08813 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.07115 31 13 H 1S 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 13 H 1S 0.86534 32 14 H 1S 0.00000 0.85080 33 15 H 1S 0.00000 0.00000 0.85079 34 16 H 1S 0.00000 0.00000 0.00000 0.86534 Gross orbital populations: 1 1 1 C 1S 1.11901 2 1PX 1.02286 3 1PY 1.02275 4 1PZ 1.11572 5 2 H 1S 0.86255 6 3 H 1S 0.85614 7 4 C 1S 1.11901 8 1PX 1.02284 9 1PY 1.02276 10 1PZ 1.11571 11 5 H 1S 0.86255 12 6 H 1S 0.85614 13 7 C 1S 1.10056 14 1PX 1.00958 15 1PY 0.99306 16 1PZ 1.05069 17 8 H 1S 0.86250 18 9 C 1S 1.10057 19 1PX 1.00954 20 1PY 0.99311 21 1PZ 1.05071 22 10 H 1S 0.86250 23 11 C 1S 1.12398 24 1PX 0.98518 25 1PY 1.08813 26 1PZ 1.07115 27 12 C 1S 1.12397 28 1PX 0.98520 29 1PY 1.08813 30 1PZ 1.07115 31 13 H 1S 0.86534 32 14 H 1S 0.85080 33 15 H 1S 0.85079 34 16 H 1S 0.86534 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280336 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862551 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856141 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280320 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862549 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856144 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.153893 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862497 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.153918 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862495 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.268431 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.268452 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.865341 0.000000 0.000000 0.000000 14 H 0.000000 0.850797 0.000000 0.000000 15 H 0.000000 0.000000 0.850794 0.000000 16 H 0.000000 0.000000 0.000000 0.865339 Mulliken charges: 1 1 C -0.280336 2 H 0.137449 3 H 0.143859 4 C -0.280320 5 H 0.137451 6 H 0.143856 7 C -0.153893 8 H 0.137503 9 C -0.153918 10 H 0.137505 11 C -0.268431 12 C -0.268452 13 H 0.134659 14 H 0.149203 15 H 0.149206 16 H 0.134661 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000973 4 C 0.000987 7 C -0.016391 9 C -0.016414 11 C 0.015431 12 C 0.015414 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5315 Y= -0.0002 Z= 0.1478 Tot= 0.5517 N-N= 1.440471211367D+02 E-N=-2.461442364910D+02 KE=-2.102706304198D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057661 -1.075207 2 O -0.952666 -0.971432 3 O -0.926213 -0.941257 4 O -0.805965 -0.818326 5 O -0.751841 -0.777568 6 O -0.656495 -0.680203 7 O -0.619263 -0.613090 8 O -0.588258 -0.586492 9 O -0.530475 -0.499587 10 O -0.512344 -0.489805 11 O -0.501744 -0.505149 12 O -0.462286 -0.453819 13 O -0.461048 -0.480589 14 O -0.440223 -0.447712 15 O -0.429250 -0.457708 16 O -0.327548 -0.360859 17 O -0.325330 -0.354729 18 V 0.017318 -0.260072 19 V 0.030667 -0.254563 20 V 0.098259 -0.218328 21 V 0.184947 -0.168038 22 V 0.193656 -0.188131 23 V 0.209698 -0.151705 24 V 0.210100 -0.237063 25 V 0.216292 -0.211601 26 V 0.218226 -0.178898 27 V 0.224918 -0.243701 28 V 0.229012 -0.244547 29 V 0.234956 -0.245862 30 V 0.238252 -0.189013 31 V 0.239728 -0.207083 32 V 0.244456 -0.201744 33 V 0.244616 -0.228608 34 V 0.249277 -0.209641 Total kinetic energy from orbitals=-2.102706304198D+01 1|1| IMPERIAL COLLEGE-CHWS-293|SP|RPM6|ZDO|C6H10|FP1615|23-Feb-2018|0| |# pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Tit le Card Required||0,1|C,0,-3.28754577,1.8315018,0.|H,0,-3.81530677,2.3 872498,0.764892|H,0,-3.12415777,2.3839498,-0.917451|C,0,-3.28685477,0. 4497418,-0.000152|H,0,-3.81412377,-0.1067202,0.764551|H,0,-3.12282877, -0.1023162,-0.917722|C,0,-0.57019477,0.4362118,-0.031132|H,0,0.0162142 3,-0.0808552,-0.790174|C,0,-0.57084877,1.8473148,-0.031193|H,0,0.01506 423,2.3648678,-0.790283|C,0,-1.45172177,2.5516368,0.763663|C,0,-1.4504 5877,-0.2688502,0.763709|H,0,-1.56588577,3.6220008,0.654854|H,0,-1.766 98877,2.1814838,1.734249|H,0,-1.76617177,0.1010688,1.734231|H,0,-1.563 64077,-1.3393222,0.654949||Version=EM64W-G09RevD.01|State=1-A|HF=0.112 8602|RMSD=8.253e-009|Dipole=-0.2091203,-0.0000927,0.0581618|PG=C01 [X( C6H10)]||@ MOM AND DAD WENT TO ALPHA CENTAURI AND ALL I GOT WAS THIS DUMB T-SHIRT. Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 12:34:07 2018.