Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4884. 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 12-Dec-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\py714\Desktop\Transition structures\Exercise 1 REAL\TS MOs.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 1.45725 0.68947 -0.25391 H 1.98531 1.24495 0.51097 H 1.29426 1.24198 -1.1714 C 1.45586 -0.69228 -0.25409 H 1.98286 -1.24902 0.51061 H 1.29157 -1.24427 -1.17165 C -0.37818 1.41052 0.50974 H -0.26329 2.48082 0.40105 H -0.06312 1.04006 1.48028 C -1.25949 0.70683 -0.28514 H -1.84505 1.22478 -1.04423 C -1.26104 -0.70428 -0.28511 H -1.84774 -1.22097 -1.04417 C -0.38122 -1.40989 0.50973 H -0.0653 -1.04017 1.48028 H -0.26868 -2.48043 0.40096 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.457254 0.689472 -0.253912 2 1 0 1.985312 1.244952 0.510974 3 1 0 1.294264 1.241981 -1.171399 4 6 0 1.455864 -0.692279 -0.254087 5 1 0 1.982864 -1.249015 0.510608 6 1 0 1.291567 -1.244265 -1.171654 7 6 0 -0.378177 1.410524 0.509736 8 1 0 -0.263286 2.480820 0.401045 9 1 0 -0.063123 1.040064 1.480279 10 6 0 -1.259489 0.706831 -0.285144 11 1 0 -1.845054 1.224779 -1.044231 12 6 0 -1.261035 -0.704283 -0.285105 13 1 0 -1.847742 -1.220973 -1.044173 14 6 0 -0.381220 -1.409888 0.509730 15 1 0 -0.065302 -1.040174 1.480281 16 1 0 -0.268679 -2.480429 0.400960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082799 0.000000 3 H 1.083335 1.818773 0.000000 4 C 1.381752 2.149069 2.146844 0.000000 5 H 2.149067 2.493968 3.083566 1.082794 0.000000 6 H 2.146868 3.083621 2.486247 1.083333 1.818769 7 C 2.114682 2.369282 2.377326 2.892907 3.556355 8 H 2.568687 2.568199 2.536388 3.667865 4.355326 9 H 2.332784 2.275438 2.985744 2.883810 3.219660 10 C 2.716978 3.384097 2.755628 3.054769 3.869290 11 H 3.437498 4.134099 3.141940 3.898140 4.815614 12 C 3.054934 3.869370 3.332118 2.717103 3.384195 13 H 3.898373 4.815763 3.994312 3.437669 4.134208 14 C 2.893173 3.556494 3.558911 2.115007 2.369551 15 H 2.883969 3.219685 3.753406 2.333026 2.275712 16 H 3.668239 4.355576 4.332602 2.569166 2.568628 6 7 8 9 10 6 H 0.000000 7 C 3.558514 0.000000 8 H 4.332114 1.081918 0.000000 9 H 3.753144 1.085566 1.811240 0.000000 10 C 3.331751 1.379757 2.147164 2.158484 0.000000 11 H 3.993846 2.145004 2.483637 3.095569 1.089665 12 C 2.755599 2.425617 3.407519 2.755779 1.411115 13 H 3.141983 3.391022 4.278134 3.830145 2.153740 14 C 2.377541 2.820414 3.894012 2.654320 2.425630 15 H 2.985884 2.654387 3.688000 2.080239 2.755873 16 H 2.536845 3.894013 4.961252 3.687961 3.407502 11 12 13 14 15 11 H 0.000000 12 C 2.153748 0.000000 13 H 2.445753 1.089669 0.000000 14 C 3.391029 1.379752 2.144992 0.000000 15 H 3.830234 2.158515 3.095585 1.085570 0.000000 16 H 4.278096 2.147126 2.483562 1.081922 1.811251 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 1.457255 0.689471 -0.253912 2 1 0 1.985313 1.244950 0.510974 3 1 0 1.294265 1.241980 -1.171399 4 6 0 1.455863 -0.692280 -0.254087 5 1 0 1.982863 -1.249017 0.510608 6 1 0 1.291566 -1.244266 -1.171654 7 6 0 -0.378176 1.410524 0.509736 8 1 0 -0.263284 2.480820 0.401045 9 1 0 -0.063122 1.040064 1.480279 10 6 0 -1.259488 0.706832 -0.285144 11 1 0 -1.845053 1.224781 -1.044231 12 6 0 -1.261036 -0.704282 -0.285105 13 1 0 -1.847743 -1.220971 -1.044173 14 6 0 -0.381221 -1.409888 0.509730 15 1 0 -0.065303 -1.040174 1.480281 16 1 0 -0.268682 -2.480429 0.400960 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992686 3.8658339 2.4555731 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.753812131788 1.302910449768 -0.479824059691 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 3.751698172547 2.352614534849 0.965601003187 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 2.445806702315 2.347001450435 -2.213623220174 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 2.751182829255 -1.308220521473 -0.480154761765 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 3.747067460457 -2.360300075027 0.964909363422 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 2.440705462853 -2.351322583503 -2.214105100338 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 -0.714648445999 2.665504688708 0.963261522235 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 -0.497533919928 4.688070795039 0.757865299125 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 18 - 18 -0.119283361511 1.965436156520 2.797321992424 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 C10 Shell 10 SP 6 bf 19 - 22 -2.380088079191 1.335719284708 -0.538843986274 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 H11 Shell 11 S 6 bf 23 - 23 -3.486644593880 2.314500250508 -1.973310527307 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 24 - 27 -2.383012233895 -1.330899714681 -0.538770286954 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 28 - 28 -3.491728750103 -2.307301213422 -1.973200923192 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 -0.720404155432 -2.664301567505 0.963250183878 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -0.123404963797 -1.965643950626 2.797325771876 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 -0.507734488107 -4.687331081927 0.757704672404 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 144.0459187949 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) = 0.112860185267 A.U. after 16 cycles NFock= 15 Conv=0.25D-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 -- -0.65650 -0.61926 -0.58825 -0.53048 -0.51235 Alpha occ. eigenvalues -- -0.50174 -0.46228 -0.46104 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32534 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18494 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 0.27701 0.50628 0.11905 -0.12788 0.40903 2 1PX -0.04599 0.04468 -0.03277 -0.05729 0.03725 3 1PY -0.06279 -0.14403 0.08526 0.08324 0.27841 4 1PZ 0.01255 -0.00512 0.01094 0.06220 -0.00317 5 2 H 1S 0.11320 0.21073 0.07919 -0.01897 0.28972 6 3 H 1S 0.11891 0.19669 0.08195 -0.05935 0.27198 7 4 C 1S 0.27696 0.50616 -0.11959 -0.12808 -0.40901 8 1PX -0.04585 0.04500 0.03286 -0.05745 -0.03665 9 1PY 0.06291 0.14403 0.08502 -0.08300 0.27850 10 1PZ 0.01256 -0.00509 -0.01091 0.06217 0.00322 11 5 H 1S 0.11317 0.21066 -0.07942 -0.01911 -0.28972 12 6 H 1S 0.11889 0.19661 -0.08216 -0.05947 -0.27196 13 7 C 1S 0.34941 -0.08907 0.47061 0.36863 -0.04141 14 1PX -0.04158 0.11785 -0.05607 0.05861 0.16478 15 1PY -0.09842 0.03969 0.01119 0.08487 0.02290 16 1PZ -0.05786 0.03544 -0.05758 0.12106 0.05065 17 8 H 1S 0.12147 -0.01617 0.22681 0.21651 0.00733 18 9 H 1S 0.16156 -0.00766 0.17523 0.23629 0.03389 19 10 C 1S 0.42082 -0.30383 0.28795 -0.26969 -0.18310 20 1PX 0.08911 0.01596 0.08332 0.15011 0.01584 21 1PY -0.06861 0.06949 0.20455 0.20374 -0.12118 22 1PZ 0.05902 -0.01160 0.06471 0.17739 -0.00877 23 11 H 1S 0.13873 -0.12354 0.13524 -0.18310 -0.11903 24 12 C 1S 0.42079 -0.30409 -0.28776 -0.26958 0.18322 25 1PX 0.08925 0.01572 -0.08290 0.14967 -0.01621 26 1PY 0.06844 -0.06935 0.20478 -0.20414 -0.12105 27 1PZ 0.05900 -0.01165 -0.06470 0.17740 0.00864 28 13 H 1S 0.13872 -0.12366 -0.13516 -0.18304 0.11914 29 14 C 1S 0.34932 -0.08953 -0.47056 0.36870 0.04122 30 1PX -0.04139 0.11778 0.05601 0.05836 -0.16471 31 1PY 0.09851 -0.03993 0.01107 -0.08499 0.02325 32 1PZ -0.05785 0.03550 0.05756 0.12102 -0.05072 33 15 H 1S 0.16152 -0.00784 -0.17523 0.23630 -0.03403 34 16 H 1S 0.12143 -0.01640 -0.22680 0.21652 -0.00740 6 7 8 9 10 O O O O O Eigenvalues -- -0.65650 -0.61926 -0.58825 -0.53048 -0.51235 1 1 C 1S 0.14378 0.01030 -0.00305 -0.02075 0.02209 2 1PX 0.03194 0.00570 0.20024 -0.10966 -0.11628 3 1PY 0.09359 0.09570 0.04438 0.19078 -0.56132 4 1PZ -0.04974 -0.13621 0.42623 -0.22198 -0.02985 5 2 H 1S 0.07763 -0.02117 0.28217 -0.07461 -0.25516 6 3 H 1S 0.12473 0.11907 -0.24212 0.19866 -0.17016 7 4 C 1S -0.14376 0.01038 -0.00304 -0.02073 0.02207 8 1PX -0.03172 0.00553 0.20017 -0.11007 -0.11513 9 1PY 0.09370 -0.09572 -0.04490 -0.19051 0.56156 10 1PZ 0.04967 -0.13621 0.42619 -0.22205 -0.02978 11 5 H 1S -0.07767 -0.02111 0.28216 -0.07462 -0.25522 12 6 H 1S -0.12469 0.11910 -0.24211 0.19870 -0.17011 13 7 C 1S -0.23980 0.06014 -0.00924 -0.00423 0.02882 14 1PX -0.15002 -0.01509 0.08318 0.24095 0.00969 15 1PY -0.11898 0.34629 0.09857 0.04797 0.04867 16 1PZ -0.25305 -0.15531 0.15884 0.30686 0.14784 17 8 H 1S -0.18742 0.26317 0.05768 0.03533 0.03365 18 9 H 1S -0.24392 -0.14804 0.10463 0.23685 0.10535 19 10 C 1S 0.28062 0.00137 0.02508 -0.01990 -0.01973 20 1PX -0.07028 -0.12990 -0.20767 -0.18687 -0.14003 21 1PY 0.16674 0.29738 -0.03779 -0.28587 0.05550 22 1PZ -0.11743 -0.23165 -0.13230 -0.16018 -0.07068 23 11 H 1S 0.25964 0.24392 0.13829 0.04728 0.10211 24 12 C 1S -0.28061 0.00140 0.02503 -0.01989 -0.01980 25 1PX 0.07064 -0.13056 -0.20755 -0.18621 -0.14037 26 1PY 0.16654 -0.29712 0.03827 0.28627 -0.05521 27 1PZ 0.11739 -0.23166 -0.13228 -0.16014 -0.07096 28 13 H 1S -0.25961 0.24395 0.13824 0.04726 0.10232 29 14 C 1S 0.23982 0.06010 -0.00921 -0.00420 0.02872 30 1PX 0.14978 -0.01586 0.08301 0.24084 0.00971 31 1PY -0.11936 -0.34620 -0.09878 -0.04837 -0.04935 32 1PZ 0.25300 -0.15535 0.15882 0.30690 0.14767 33 15 H 1S 0.24390 -0.14806 0.10464 0.23693 0.10508 34 16 H 1S 0.18746 0.26312 0.05771 0.03524 0.03410 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46228 -0.46104 -0.44022 -0.42925 1 1 C 1S -0.02234 -0.01005 -0.00106 0.00356 -0.00034 2 1PX -0.00032 -0.30292 0.11997 0.16831 -0.15858 3 1PY -0.00394 -0.03387 -0.00188 -0.10881 -0.00074 4 1PZ -0.04541 0.19034 0.26926 -0.04938 -0.37578 5 2 H 1S -0.03510 -0.02438 0.20549 -0.00889 -0.28241 6 3 H 1S 0.02429 -0.09230 -0.19950 -0.03125 0.27944 7 4 C 1S 0.02237 -0.01003 0.00112 0.00358 0.00032 8 1PX 0.00021 -0.30349 -0.11832 0.16855 0.15849 9 1PY -0.00313 0.03441 -0.00179 0.10848 -0.00120 10 1PZ 0.04544 0.18871 -0.27037 -0.04922 0.37579 11 5 H 1S 0.03478 -0.02559 -0.20537 -0.00880 0.28239 12 6 H 1S -0.02459 -0.09104 0.20007 -0.03136 -0.27944 13 7 C 1S -0.05074 0.00687 -0.05269 0.00572 -0.01050 14 1PX 0.08801 0.31333 0.11287 -0.07390 0.10598 15 1PY 0.48461 0.04602 -0.01182 0.32998 -0.05715 16 1PZ -0.11745 -0.22546 0.29542 -0.03717 0.23675 17 8 H 1S 0.34733 0.08483 -0.05414 0.26966 -0.06264 18 9 H 1S -0.18661 -0.09073 0.20079 -0.15841 0.18457 19 10 C 1S -0.06365 -0.02288 0.06564 0.04698 0.02027 20 1PX -0.14290 0.28376 -0.25193 -0.04293 -0.14710 21 1PY 0.00430 -0.18511 0.02628 -0.38701 -0.00515 22 1PZ -0.20140 -0.27675 -0.20589 0.19841 -0.13766 23 11 H 1S 0.12707 -0.05371 0.27278 -0.22239 0.16195 24 12 C 1S 0.06364 -0.02327 -0.06552 0.04695 -0.02030 25 1PX 0.14275 0.28559 0.25036 -0.04190 0.14719 26 1PY 0.00385 0.18463 0.02452 0.38712 -0.00561 27 1PZ 0.20138 -0.27555 0.20743 0.19850 0.13745 28 13 H 1S -0.12695 -0.05529 -0.27240 -0.22256 -0.16184 29 14 C 1S 0.05078 0.00718 0.05263 0.00574 0.01051 30 1PX -0.08703 0.31251 -0.11473 -0.07464 -0.10597 31 1PY 0.48476 -0.04674 -0.01121 -0.32984 -0.05672 32 1PZ 0.11762 -0.22709 -0.29410 -0.03744 -0.23674 33 15 H 1S 0.18670 -0.09182 -0.20024 -0.15858 -0.18445 34 16 H 1S -0.34732 0.08512 0.05357 0.26970 0.06250 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32534 0.01732 0.03067 0.09826 1 1 C 1S 0.02500 -0.07532 -0.04527 -0.07017 -0.05849 2 1PX 0.22143 0.47563 0.21347 0.48735 0.34845 3 1PY 0.02174 -0.10064 -0.04227 -0.07080 -0.05665 4 1PZ -0.11028 -0.18495 -0.09059 -0.19709 -0.14646 5 2 H 1S 0.05209 -0.01046 -0.04858 0.04301 -0.00081 6 3 H 1S 0.07550 -0.02408 -0.04278 0.03126 0.00196 7 4 C 1S -0.02611 -0.07492 -0.04542 0.07006 0.05846 8 1PX -0.21435 0.47907 0.21463 -0.48707 -0.34844 9 1PY 0.02365 0.09938 0.04200 -0.06977 -0.05596 10 1PZ 0.10757 -0.18665 -0.09106 0.19696 0.14646 11 5 H 1S -0.05224 -0.00972 -0.04848 -0.04312 0.00076 12 6 H 1S -0.07582 -0.02293 -0.04268 -0.03131 -0.00196 13 7 C 1S -0.05720 0.04491 0.08126 0.01829 0.04927 14 1PX -0.46752 0.03869 0.47966 -0.02978 0.34794 15 1PY 0.16025 -0.03948 -0.14517 -0.00652 -0.09860 16 1PZ 0.26468 0.04052 -0.28363 0.02126 -0.17995 17 8 H 1S 0.04125 -0.00900 -0.00709 0.00187 0.02129 18 9 H 1S -0.00590 0.09709 -0.01210 0.07274 -0.01733 19 10 C 1S -0.00054 -0.00637 0.00425 -0.01677 0.05367 20 1PX -0.20404 0.34328 -0.22920 0.34336 -0.30375 21 1PY 0.03535 -0.02247 0.04761 -0.00961 0.00323 22 1PZ 0.25190 -0.29846 0.20930 -0.29224 0.29855 23 11 H 1S -0.05367 0.00704 0.03354 0.01101 -0.00100 24 12 C 1S 0.00043 -0.00638 0.00424 0.01678 -0.05368 25 1PX 0.20923 0.34020 -0.22871 -0.34381 0.30372 26 1PY 0.03519 0.02119 -0.04708 -0.00895 0.00255 27 1PZ -0.25637 -0.29469 0.20882 0.29266 -0.29852 28 13 H 1S 0.05379 0.00627 0.03356 -0.01094 0.00101 29 14 C 1S 0.05787 0.04403 0.08130 -0.01813 -0.04924 30 1PX 0.46847 0.03185 0.47998 0.03075 -0.34800 31 1PY 0.15986 0.03705 0.14418 -0.00630 -0.09780 32 1PZ -0.26411 0.04444 -0.28365 -0.02184 0.17987 33 15 H 1S 0.00736 0.09698 -0.01197 -0.07274 0.01735 34 16 H 1S -0.04139 -0.00843 -0.00709 -0.00185 -0.02127 21 22 23 24 25 V V V V V Eigenvalues -- 0.18494 0.19366 0.20970 0.21010 0.21629 1 1 C 1S -0.01086 0.00309 -0.20511 -0.02495 0.01619 2 1PX 0.00027 -0.01141 0.06880 -0.17218 -0.00045 3 1PY 0.02357 0.00189 0.62745 -0.02108 0.01622 4 1PZ -0.00049 -0.00453 -0.02598 -0.39939 -0.04762 5 2 H 1S -0.00908 0.00536 -0.16550 0.41247 0.02790 6 3 H 1S -0.00329 -0.00747 -0.16673 -0.36577 -0.06326 7 4 C 1S 0.01087 0.00310 0.20518 -0.02488 0.01622 8 1PX -0.00022 -0.01142 -0.06751 -0.17217 -0.00047 9 1PY 0.02356 -0.00184 0.62754 0.02152 -0.01618 10 1PZ 0.00049 -0.00453 0.02612 -0.39925 -0.04762 11 5 H 1S 0.00907 0.00537 0.16545 0.41235 0.02789 12 6 H 1S 0.00328 -0.00747 0.16666 -0.36574 -0.06327 13 7 C 1S -0.03956 -0.14399 0.02921 -0.01865 0.14536 14 1PX 0.13028 0.22029 -0.00106 0.00923 -0.10976 15 1PY 0.22576 0.08891 0.00195 0.03990 -0.40387 16 1PZ 0.02705 0.31198 0.00551 -0.01828 0.07996 17 8 H 1S -0.24691 0.04563 -0.02660 -0.02818 0.29823 18 9 H 1S 0.07519 -0.20598 -0.01954 0.03858 -0.28614 19 10 C 1S -0.14345 0.07214 0.00624 0.02406 -0.24184 20 1PX 0.05779 0.29673 0.00657 0.00118 -0.07244 21 1PY 0.56919 0.06189 -0.03700 0.01720 -0.15060 22 1PZ 0.04739 0.29520 -0.00635 0.00458 -0.06974 23 11 H 1S -0.11072 0.31076 0.01448 -0.02074 0.16596 24 12 C 1S 0.14347 0.07207 -0.00623 0.02404 -0.24215 25 1PX -0.05650 0.29658 -0.00667 0.00116 -0.07226 26 1PY 0.56931 -0.06258 -0.03699 -0.01721 0.15081 27 1PZ -0.04737 0.29517 0.00633 0.00457 -0.06981 28 13 H 1S 0.11076 0.31077 -0.01451 -0.02072 0.16610 29 14 C 1S 0.03953 -0.14395 -0.02917 -0.01863 0.14555 30 1PX -0.12976 0.22009 0.00106 0.00913 -0.10904 31 1PY 0.22600 -0.08945 0.00193 -0.03991 0.40415 32 1PZ -0.02700 0.31190 -0.00552 -0.01826 0.07976 33 15 H 1S -0.07520 -0.20592 0.01953 0.03854 -0.28605 34 16 H 1S 0.24689 0.04555 0.02655 -0.02818 0.29812 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 -0.00714 -0.08894 0.09929 0.47085 -0.02670 2 1PX -0.01918 -0.03845 0.02260 0.13196 0.00502 3 1PY 0.00767 0.02378 0.06781 -0.03122 0.04026 4 1PZ 0.00277 -0.01448 -0.01956 0.06229 0.02911 5 2 H 1S 0.00310 0.07160 -0.07826 -0.40774 -0.02328 6 3 H 1S 0.00442 0.03598 -0.10353 -0.25308 0.01878 7 4 C 1S 0.00712 0.08886 0.09904 -0.47078 0.02676 8 1PX 0.01919 0.03849 0.02239 -0.13203 -0.00494 9 1PY 0.00765 0.02375 -0.06797 -0.03099 0.04024 10 1PZ -0.00274 0.01454 -0.01955 -0.06236 -0.02912 11 5 H 1S -0.00311 -0.07159 -0.07814 0.40773 0.02324 12 6 H 1S -0.00437 -0.03586 -0.10340 0.25295 -0.01884 13 7 C 1S -0.21342 -0.16694 0.39966 0.00822 -0.18656 14 1PX 0.23205 -0.01920 0.04606 -0.01075 -0.05120 15 1PY 0.03855 0.11589 0.14275 0.01538 -0.36978 16 1PZ 0.34139 -0.15121 0.14482 0.01115 0.00792 17 8 H 1S 0.14845 -0.00138 -0.38455 -0.00007 0.43430 18 9 H 1S -0.20134 0.31423 -0.32113 0.00312 0.02450 19 10 C 1S 0.35232 0.34029 -0.00604 0.07373 -0.15118 20 1PX 0.24866 -0.13166 -0.05838 -0.04247 -0.07840 21 1PY 0.03104 -0.05512 -0.03314 0.00478 0.28469 22 1PZ 0.17394 -0.15564 -0.08060 -0.07030 -0.10178 23 11 H 1S -0.04836 -0.39981 -0.05200 -0.11412 -0.11059 24 12 C 1S -0.35211 -0.34029 -0.00638 -0.07372 0.15160 25 1PX -0.24861 0.13160 -0.05826 0.04253 0.07889 26 1PY 0.03143 -0.05541 0.03312 0.00467 0.28419 27 1PZ -0.17394 0.15573 -0.08051 0.07036 0.10153 28 13 H 1S 0.04812 0.39987 -0.05173 0.11416 0.10999 29 14 C 1S 0.21329 0.16671 0.39965 -0.00848 0.18663 30 1PX -0.23193 0.01944 0.04572 0.01073 0.05059 31 1PY 0.03884 0.11581 -0.14263 0.01541 -0.36977 32 1PZ -0.34147 0.15108 0.14483 -0.01125 -0.00757 33 15 H 1S 0.20158 -0.31398 -0.32123 -0.00289 -0.02488 34 16 H 1S -0.14859 0.00150 -0.38437 0.00030 -0.43422 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24462 0.24928 1 1 C 1S -0.04504 -0.10940 -0.35860 -0.06477 2 1PX -0.00380 0.16370 -0.05336 0.01036 3 1PY -0.03314 0.00372 -0.27289 -0.01620 4 1PZ 0.00746 0.45138 0.04521 -0.00110 5 2 H 1S 0.04077 -0.26937 0.33270 0.05592 6 3 H 1S 0.04557 0.42815 0.37205 0.05670 7 4 C 1S -0.04501 0.10580 -0.35983 0.06474 8 1PX -0.00374 -0.16430 -0.05120 -0.01039 9 1PY 0.03321 0.00689 0.27300 -0.01616 10 1PZ 0.00744 -0.45095 0.04978 0.00110 11 5 H 1S 0.04081 0.27276 0.33016 -0.05590 12 6 H 1S 0.04556 -0.42447 0.37644 -0.05668 13 7 C 1S 0.09231 -0.00066 0.10170 0.31167 14 1PX -0.12647 0.00490 0.04615 0.02336 15 1PY 0.14312 0.02430 -0.01140 -0.08968 16 1PZ -0.22865 -0.01014 0.05693 0.17359 17 8 H 1S -0.19888 -0.02467 -0.06156 -0.10419 18 9 H 1S 0.17194 0.01532 -0.12836 -0.38439 19 10 C 1S -0.29831 0.01272 0.01751 0.06273 20 1PX 0.06777 0.01009 -0.03855 -0.19790 21 1PY -0.24333 -0.02363 0.01509 0.05231 22 1PZ 0.12815 0.01385 -0.02870 -0.26129 23 11 H 1S 0.39634 0.01068 -0.05135 -0.28374 24 12 C 1S -0.29811 -0.01255 0.01761 -0.06269 25 1PX 0.06836 -0.01053 -0.03848 0.19802 26 1PY 0.24359 -0.02375 -0.01481 0.05186 27 1PZ 0.12826 -0.01414 -0.02857 0.26128 28 13 H 1S 0.39646 -0.01119 -0.05124 0.28370 29 14 C 1S 0.09255 0.00172 0.10165 -0.31172 30 1PX -0.12677 -0.00438 0.04620 -0.02355 31 1PY -0.14337 0.02441 0.01111 -0.08960 32 1PZ -0.22876 0.01071 0.05683 -0.17360 33 15 H 1S 0.17203 -0.01662 -0.12821 0.38442 34 16 H 1S -0.19950 0.02401 -0.06174 0.10423 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11901 2 1PX 0.01117 1.02286 3 1PY 0.05837 0.00963 1.02275 4 1PZ -0.00606 0.03901 -0.00820 1.11572 5 2 H 1S 0.55473 0.38420 0.39814 0.59524 0.86255 6 3 H 1S 0.55444 -0.14389 0.39674 -0.69509 -0.01059 7 4 C 1S 0.30558 -0.07447 -0.49426 0.03022 -0.00971 8 1PX -0.07350 0.66178 -0.05309 -0.22474 0.01901 9 1PY 0.49439 0.05050 -0.64642 -0.01997 -0.01502 10 1PZ 0.03036 -0.22476 0.02022 0.19353 -0.01897 11 5 H 1S -0.00971 0.01904 0.01499 -0.01896 -0.02605 12 6 H 1S -0.00745 0.01685 0.01201 0.00265 0.07693 13 7 C 1S 0.01373 -0.13449 0.01956 0.04803 -0.00044 14 1PX 0.10895 -0.39948 0.08615 0.17369 0.02490 15 1PY -0.04837 0.14943 -0.01756 -0.05812 -0.00042 16 1PZ -0.06669 0.22186 -0.05011 -0.09421 -0.01253 17 8 H 1S -0.00498 0.00255 0.00106 -0.00024 0.00681 18 9 H 1S 0.00531 -0.02224 -0.00133 0.01235 0.00609 19 10 C 1S -0.00181 0.00221 -0.00068 0.00571 0.00802 20 1PX -0.02102 -0.00771 -0.02387 -0.00271 -0.03160 21 1PY 0.00431 -0.00047 0.00601 0.00784 0.00799 22 1PZ 0.02367 0.01324 0.02094 0.00324 0.03352 23 11 H 1S 0.00421 -0.02530 0.00145 0.00860 0.00015 24 12 C 1S -0.00624 0.01329 -0.00013 -0.00548 0.00203 25 1PX -0.03933 0.21611 -0.02953 -0.08625 0.00865 26 1PY -0.00575 0.02295 -0.00577 -0.01099 0.00211 27 1PZ 0.02948 -0.17246 0.02478 0.06737 -0.00719 28 13 H 1S 0.00346 -0.00329 0.00007 0.00160 0.00247 29 14 C 1S -0.00427 0.03244 -0.00095 -0.01398 0.00896 30 1PX 0.00868 0.00870 0.02249 -0.00305 0.03440 31 1PY -0.00409 0.00739 0.01014 -0.00282 0.01413 32 1PZ -0.01255 0.01814 -0.01456 -0.00978 -0.02079 33 15 H 1S -0.00851 0.05381 -0.00739 -0.01923 0.00585 34 16 H 1S 0.00903 0.00541 -0.01366 -0.00214 -0.00197 6 7 8 9 10 6 3 H 1S 0.85614 7 4 C 1S -0.00745 1.11902 8 1PX 0.01684 0.01104 1.02282 9 1PY -0.01204 -0.05839 -0.00964 1.02277 10 1PZ 0.00264 -0.00607 0.03902 0.00809 1.11572 11 5 H 1S 0.07692 0.55474 0.38342 -0.39907 0.59512 12 6 H 1S -0.02616 0.55445 -0.14482 -0.39629 -0.69515 13 7 C 1S 0.00666 -0.00427 0.03245 0.00089 -0.01398 14 1PX 0.01389 0.00869 0.00862 -0.02248 -0.00303 15 1PY -0.00273 0.00407 -0.00736 0.01021 0.00282 16 1PZ -0.01079 -0.01254 0.01819 0.01453 -0.00980 17 8 H 1S 0.00619 0.00903 0.00547 0.01366 -0.00215 18 9 H 1S 0.00105 -0.00851 0.05385 0.00729 -0.01925 19 10 C 1S 0.00072 -0.00625 0.01330 0.00011 -0.00548 20 1PX -0.02825 -0.03932 0.21620 0.02910 -0.08629 21 1PY 0.00432 0.00583 -0.02345 -0.00579 0.01119 22 1PZ 0.02079 0.02948 -0.17257 -0.02445 0.06741 23 11 H 1S 0.00669 0.00346 -0.00329 -0.00006 0.00160 24 12 C 1S 0.00161 -0.00181 0.00221 0.00068 0.00571 25 1PX 0.00247 -0.02102 -0.00766 0.02389 -0.00273 26 1PY -0.00099 -0.00426 0.00050 0.00596 -0.00784 27 1PZ -0.00104 0.02366 0.01319 -0.02096 0.00324 28 13 H 1S 0.00308 0.00421 -0.02530 -0.00140 0.00860 29 14 C 1S 0.00882 0.01372 -0.13448 -0.01929 0.04803 30 1PX 0.03343 0.10898 -0.39990 -0.08538 0.17383 31 1PY 0.01338 0.04811 -0.14861 -0.01709 0.05777 32 1PZ -0.01842 -0.06666 0.22196 0.04967 -0.09425 33 15 H 1S 0.00253 0.00531 -0.02223 0.00137 0.01235 34 16 H 1S -0.00233 -0.00498 0.00256 -0.00106 -0.00025 11 12 13 14 15 11 5 H 1S 0.86255 12 6 H 1S -0.01059 0.85615 13 7 C 1S 0.00897 0.00881 1.12397 14 1PX 0.03437 0.03337 0.03122 0.98516 15 1PY -0.01421 -0.01344 0.03045 -0.00282 1.08814 16 1PZ -0.02079 -0.01840 0.03545 0.02434 -0.04796 17 8 H 1S -0.00197 -0.00232 0.55287 0.07369 0.80666 18 9 H 1S 0.00585 0.00253 0.55215 0.24641 -0.30687 19 10 C 1S 0.00203 0.00161 0.29854 -0.33426 -0.25572 20 1PX 0.00865 0.00248 0.36435 0.19582 -0.34439 21 1PY -0.00213 0.00098 0.23843 -0.30689 -0.06577 22 1PZ -0.00719 -0.00104 0.25178 -0.62783 -0.12704 23 11 H 1S 0.00247 0.00308 -0.01270 0.01420 0.00700 24 12 C 1S 0.00801 0.00072 -0.00277 0.00243 0.01311 25 1PX -0.03161 -0.02822 0.00708 0.00222 -0.01874 26 1PY -0.00791 -0.00425 -0.00749 0.02567 0.01551 27 1PZ 0.03351 0.02077 -0.01580 0.02078 0.00111 28 13 H 1S 0.00014 0.00669 0.03982 -0.05914 -0.02661 29 14 C 1S -0.00044 0.00666 -0.03376 -0.04135 0.02950 30 1PX 0.02488 0.01388 -0.04142 -0.22931 0.07251 31 1PY 0.00037 0.00270 -0.02941 -0.07197 0.02695 32 1PZ -0.01252 -0.01079 0.01849 0.12791 -0.04471 33 15 H 1S 0.00608 0.00105 0.00452 0.00085 -0.01641 34 16 H 1S 0.00681 0.00619 0.01343 0.01321 -0.00997 16 17 18 19 20 16 1PZ 1.07114 17 8 H 1S -0.10552 0.86534 18 9 H 1S 0.70770 -0.00634 0.85079 19 10 C 1S -0.27041 -0.01343 0.00167 1.10056 20 1PX -0.51686 -0.01605 -0.02994 -0.05275 1.00951 21 1PY -0.18022 -0.00250 -0.00603 0.02905 -0.02694 22 1PZ 0.07680 -0.00266 0.00069 -0.03462 0.00520 23 11 H 1S 0.02011 -0.01991 0.07759 0.56721 -0.42506 24 12 C 1S -0.00891 0.04892 -0.01653 0.28490 -0.01713 25 1PX 0.01476 -0.00300 0.03879 -0.01606 0.36973 26 1PY 0.00067 0.06705 -0.01713 0.48758 -0.01472 27 1PZ -0.01487 0.00970 -0.03438 0.03087 -0.24239 28 13 H 1S -0.02002 -0.01274 0.00759 -0.01954 0.00768 29 14 C 1S 0.01849 0.01343 0.00452 -0.00277 0.00709 30 1PX 0.12799 0.01323 0.00088 0.00240 0.00220 31 1PY 0.04443 0.00994 0.01641 -0.01312 0.01878 32 1PZ -0.11509 -0.00218 0.00242 -0.00890 0.01476 33 15 H 1S 0.00241 0.00060 0.04885 -0.01653 0.03882 34 16 H 1S -0.00218 0.00219 0.00060 0.04892 -0.00316 21 22 23 24 25 21 1PY 0.99315 22 1PZ -0.02304 1.05071 23 11 H 1S 0.38053 -0.56414 0.86249 24 12 C 1S -0.48754 0.03089 -0.01954 1.10057 25 1PX 0.01249 -0.24235 0.00764 -0.05282 1.00959 26 1PY -0.64805 0.01680 -0.01996 -0.02893 0.02690 27 1PZ -0.01623 0.31139 -0.01000 -0.03461 0.00527 28 13 H 1S 0.01994 -0.01000 -0.01510 0.56720 -0.42589 29 14 C 1S 0.00747 -0.01580 0.03982 0.29854 0.36384 30 1PX -0.02564 0.02079 -0.05908 -0.33373 0.19723 31 1PY 0.01553 -0.00116 0.02674 0.25645 0.34385 32 1PZ -0.00070 -0.01488 -0.02001 -0.27038 -0.51648 33 15 H 1S 0.01704 -0.03438 0.00759 0.00167 -0.02993 34 16 H 1S -0.06705 0.00972 -0.01274 -0.01343 -0.01604 26 27 28 29 30 26 1PY 0.99302 27 1PZ 0.02304 1.05069 28 13 H 1S -0.37962 -0.56413 0.86250 29 14 C 1S -0.23922 0.25177 -0.01270 1.12398 30 1PX 0.30630 -0.62759 0.01419 0.03118 0.98522 31 1PY -0.06719 0.12839 -0.00703 -0.03051 0.00305 32 1PZ 0.18133 0.07687 0.02011 0.03543 0.02443 33 15 H 1S 0.00610 0.00069 0.07759 0.55216 0.24714 34 16 H 1S 0.00253 -0.00266 -0.01991 0.55287 0.07195 31 32 33 34 31 1PY 1.08813 32 1PZ 0.04790 1.07115 33 15 H 1S 0.30630 0.70769 0.85079 34 16 H 1S -0.80681 -0.10558 -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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85614 7 4 C 1S 0.00000 1.11902 8 1PX 0.00000 0.00000 1.02282 9 1PY 0.00000 0.00000 0.00000 1.02277 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.11572 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86255 12 6 H 1S 0.00000 0.85615 13 7 C 1S 0.00000 0.00000 1.12397 14 1PX 0.00000 0.00000 0.00000 0.98516 15 1PY 0.00000 0.00000 0.00000 0.00000 1.08814 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.07114 17 8 H 1S 0.00000 0.86534 18 9 H 1S 0.00000 0.00000 0.85079 19 10 C 1S 0.00000 0.00000 0.00000 1.10056 20 1PX 0.00000 0.00000 0.00000 0.00000 1.00951 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PY 0.99315 22 1PZ 0.00000 1.05071 23 11 H 1S 0.00000 0.00000 0.86249 24 12 C 1S 0.00000 0.00000 0.00000 1.10057 25 1PX 0.00000 0.00000 0.00000 0.00000 1.00959 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PY 0.99302 27 1PZ 0.00000 1.05069 28 13 H 1S 0.00000 0.00000 0.86250 29 14 C 1S 0.00000 0.00000 0.00000 1.12398 30 1PX 0.00000 0.00000 0.00000 0.00000 0.98522 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.08813 32 1PZ 0.00000 1.07115 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 1.11902 8 1PX 1.02282 9 1PY 1.02277 10 1PZ 1.11572 11 5 H 1S 0.86255 12 6 H 1S 0.85615 13 7 C 1S 1.12397 14 1PX 0.98516 15 1PY 1.08814 16 1PZ 1.07114 17 8 H 1S 0.86534 18 9 H 1S 0.85079 19 10 C 1S 1.10056 20 1PX 1.00951 21 1PY 0.99315 22 1PZ 1.05071 23 11 H 1S 0.86249 24 12 C 1S 1.10057 25 1PX 1.00959 26 1PY 0.99302 27 1PZ 1.05069 28 13 H 1S 0.86250 29 14 C 1S 1.12398 30 1PX 0.98522 31 1PY 1.08813 32 1PZ 1.07115 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 4.280329 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 0.856145 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280329 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862552 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856146 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268422 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865340 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850795 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.153923 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862493 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153866 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862499 0.000000 0.000000 0.000000 14 C 0.000000 4.268481 0.000000 0.000000 15 H 0.000000 0.000000 0.850792 0.000000 16 H 0.000000 0.000000 0.000000 0.865338 Mulliken charges: 1 1 C -0.280329 2 H 0.137449 3 H 0.143855 4 C -0.280329 5 H 0.137448 6 H 0.143854 7 C -0.268422 8 H 0.134660 9 H 0.149205 10 C -0.153923 11 H 0.137507 12 C -0.153866 13 H 0.137501 14 C -0.268481 15 H 0.149208 16 H 0.134662 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000975 4 C 0.000973 7 C 0.015443 10 C -0.016415 12 C -0.016365 14 C 0.015389 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= -0.0004 Z= 0.1478 Tot= 0.5517 N-N= 1.440459187949D+02 E-N=-2.461419114294D+02 KE=-2.102702029327D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057655 -1.075198 2 O -0.952674 -0.971440 3 O -0.926205 -0.941246 4 O -0.805963 -0.818326 5 O -0.751839 -0.777569 6 O -0.656495 -0.680204 7 O -0.619262 -0.613089 8 O -0.588252 -0.586488 9 O -0.530479 -0.499592 10 O -0.512346 -0.489805 11 O -0.501740 -0.505140 12 O -0.462284 -0.453819 13 O -0.461042 -0.480585 14 O -0.440220 -0.447710 15 O -0.429251 -0.457711 16 O -0.327548 -0.360857 17 O -0.325337 -0.354732 18 V 0.017318 -0.260075 19 V 0.030666 -0.254567 20 V 0.098256 -0.218331 21 V 0.184944 -0.168039 22 V 0.193658 -0.188144 23 V 0.209701 -0.151704 24 V 0.210099 -0.237065 25 V 0.216294 -0.211587 26 V 0.218230 -0.178888 27 V 0.224917 -0.243705 28 V 0.229014 -0.244546 29 V 0.234957 -0.245856 30 V 0.238254 -0.189015 31 V 0.239728 -0.207082 32 V 0.244456 -0.201745 33 V 0.244615 -0.228606 34 V 0.249278 -0.209640 Total kinetic energy from orbitals=-2.102702029327D+01 1|1| IMPERIAL COLLEGE-CHWS-285|SP|RPM6|ZDO|C6H10|PY714|12-Dec-2016|0|| # pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Titl e Card Required||0,1|C,0,1.457254,0.689472,-0.253912|H,0,1.985312,1.24 4952,0.510974|H,0,1.294264,1.241981,-1.171399|C,0,1.455864,-0.692279,- 0.254087|H,0,1.982864,-1.249015,0.510608|H,0,1.291567,-1.244265,-1.171 654|C,0,-0.378177,1.410524,0.509736|H,0,-0.263286,2.48082,0.401045|H,0 ,-0.063123,1.040064,1.480279|C,0,-1.259489,0.706831,-0.285144|H,0,-1.8 45054,1.224779,-1.044231|C,0,-1.261035,-0.704283,-0.285105|H,0,-1.8477 42,-1.220973,-1.044173|C,0,-0.38122,-1.409888,0.50973|H,0,-0.065302,-1 .040174,1.480281|H,0,-0.268679,-2.480429,0.40096||Version=EM64W-G09Rev D.01|State=1-A|HF=0.1128602|RMSD=2.497e-009|Dipole=0.209142,-0.0001474 ,0.0581418|PG=C01 [X(C6H10)]||@ K N O W I N G IS A BARRIER WHICH PREVENTS LEARNING -- TEACHING OF THE BENE GESSERIT Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 12 14:19:18 2016.